# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t_pFDec_k200K_100K
_database_code_depnum_ccdc_archive 'CCDC 2305782'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2024-01-01 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 F18'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.10

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.7433(5)
_cell_length_b                   7.1269(8)
_cell_length_c                   9.2269(9)
_cell_angle_alpha                111.701(3)
_cell_angle_beta                 89.034(4)
_cell_angle_gamma                111.392(3)
_cell_volume                     323.68(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2880
_cell_measurement_theta_min      3.2599
_cell_measurement_theta_max      25.3986
_cell_measurement_temperature    100.0(5)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222

_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.0(5)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ scan'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            3140
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             1048
_reflns_number_gt                1017
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0757
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_number_reflns         1048
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+0.1259P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.4726(3) 0.3957(2) 0.51894(16) 0.0141(3) Uani d . . . 1 . .
C C2A 0.2850(3) 0.1856(2) 0.38448(16) 0.0170(3) Uani d . . . 1 . .
C C3A 0.3689(3) 0.1539(2) 0.21955(16) 0.0185(3) Uani d . . . 1 . .
C C4A 0.4307(3) 0.3603(2) 0.18204(16) 0.0188(3) Uani d . . . 1 . .
C C5A 0.6144(3) 0.5714(2) 0.31596(16) 0.0173(3) Uani d . . . 1 . .
F F1A 0.69513(15) 0.36630(12) 0.52498(9) 0.0174(2) Uani d . . . 1 . .
F F2A 0.26721(17) 0.00828(13) 0.41244(10) 0.0236(2) Uani d . . . 1 . .
F F2B 0.05472(15) 0.19302(13) 0.37947(10) 0.0222(2) Uani d . . . 1 . .
F F3A 0.18217(17) -0.01570(13) 0.11062(9) 0.0259(2) Uani d . . . 1 . .
F F3B 0.57575(16) 0.10583(13) 0.21225(9) 0.0223(2) Uani d . . . 1 . .
F F4A 0.21412(17) 0.38440(14) 0.15872(10) 0.0243(2) Uani d . . . 1 . .
F F4B 0.53756(17) 0.33211(14) 0.04905(9) 0.0261(3) Uani d . . . 1 . .
F F5A 0.84352(16) 0.56131(13) 0.31585(10) 0.0225(2) Uani d . . . 1 . .
F F5B 0.62884(18) 0.74317(13) 0.28109(10) 0.0248(2) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.3735(16) ?
C1A C5A 2_666 1.556(2) ?
C1A C2A . 1.5610(19) ?
C1A C1A 2_666 1.572(2) ?
C2A F2B . 1.3449(16) ?
C2A F2A . 1.3490(16) ?
C2A C3A . 1.549(2) ?
C3A F3B . 1.3452(17) ?
C3A F3A . 1.3467(16) ?
C3A C4A . 1.5495(19) ?
C4A F4B . 1.3437(17) ?
C4A F4A . 1.3472(17) ?
C4A C5A . 1.5542(19) ?
C5A F5A . 1.3440(16) ?
C5A F5B . 1.3509(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C5A . 2_666 106.44(10) ?
F1A C1A C2A . . 106.53(10) ?
C5A C1A C2A 2_666 . 113.02(12) ?
F1A C1A C1A . 2_666 107.87(14) ?
C5A C1A C1A 2_666 2_666 111.42(14) ?
C2A C1A C1A . 2_666 111.20(13) ?
F2B C2A F2A . . 108.77(11) ?
F2B C2A C3A . . 107.84(11) ?
F2A C2A C3A . . 107.47(11) ?
F2B C2A C1A . . 110.31(11) ?
F2A C2A C1A . . 109.13(11) ?
C3A C2A C1A . . 113.20(11) ?
F3B C3A F3A . . 108.65(10) ?
F3B C3A C2A . . 109.09(11) ?
F3A C3A C2A . . 108.59(12) ?
F3B C3A C4A . . 108.65(12) ?
F3A C3A C4A . . 109.19(11) ?
C2A C3A C4A . . 112.60(11) ?
F4B C4A F4A . . 108.62(10) ?
F4B C4A C3A . . 108.91(11) ?
F4A C4A C3A . . 108.92(12) ?
F4B C4A C5A . . 108.56(12) ?
F4A C4A C5A . . 109.28(11) ?
C3A C4A C5A . . 112.49(11) ?
F5A C5A F5B . . 108.60(11) ?
F5A C5A C4A . . 107.99(11) ?
F5B C5A C4A . . 107.50(11) ?
F5A C5A C1A . 2_666 110.35(11) ?
F5B C5A C1A . 2_666 109.03(11) ?
C4A C5A C1A . 2_666 113.24(12) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2B . . . . 174.80(10) ?
C5A C1A C2A F2B 2_666 . . . 58.26(15) ?
C1A C1A C2A F2B 2_666 . . . -67.92(17) ?
F1A C1A C2A F2A . . . . 55.36(14) ?
C5A C1A C2A F2A 2_666 . . . -61.18(15) ?
C1A C1A C2A F2A 2_666 . . . 172.64(13) ?
F1A C1A C2A C3A . . . . -64.27(14) ?
C5A C1A C2A C3A 2_666 . . . 179.19(10) ?
C1A C1A C2A C3A 2_666 . . . 53.02(19) ?
F2B C2A C3A F3B . . . . -168.83(10) ?
F2A C2A C3A F3B . . . . -51.73(14) ?
C1A C2A C3A F3B . . . . 68.85(14) ?
F2B C2A C3A F3A . . . . -50.58(13) ?
F2A C2A C3A F3A . . . . 66.52(13) ?
C1A C2A C3A F3A . . . . -172.90(10) ?
F2B C2A C3A C4A . . . . 70.46(14) ?
F2A C2A C3A C4A . . . . -172.44(11) ?
C1A C2A C3A C4A . . . . -51.86(16) ?
F3B C3A C4A F4B . . . . 49.79(14) ?
F3A C3A C4A F4B . . . . -68.56(15) ?
C2A C3A C4A F4B . . . . 170.75(10) ?
F3B C3A C4A F4A . . . . 168.09(10) ?
F3A C3A C4A F4A . . . . 49.74(15) ?
C2A C3A C4A F4A . . . . -70.95(14) ?
F3B C3A C4A C5A . . . . -70.61(15) ?
F3A C3A C4A C5A . . . . 171.05(11) ?
C2A C3A C4A C5A . . . . 50.35(17) ?
F4B C4A C5A F5A . . . . -49.67(13) ?
F4A C4A C5A F5A . . . . -167.98(10) ?
C3A C4A C5A F5A . . . . 70.92(15) ?
F4B C4A C5A F5B . . . . 67.33(14) ?
F4A C4A C5A F5B . . . . -50.98(15) ?
C3A C4A C5A F5B . . . . -172.08(11) ?
F4B C4A C5A C1A . . . 2_666 -172.17(10) ?
F4A C4A C5A C1A . . . 2_666 69.52(14) ?
C3A C4A C5A C1A . . . 2_666 -51.58(17) ?


_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t_pFDec_k200K_200K
_database_code_depnum_ccdc_archive 'CCDC 2305783'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2024-01-01 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 F18'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.10

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.7891(5)
_cell_length_b                   7.1855(8)
_cell_length_c                   9.3000(9)
_cell_angle_alpha                111.813(3)
_cell_angle_beta                 89.307(4)
_cell_angle_gamma                111.525(3)
_cell_volume                     330.64(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2843
_cell_measurement_theta_min      3.2319
_cell_measurement_theta_max      25.3915
_cell_measurement_temperature    200.0(5)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222

_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.0(5)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ scan'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            3191
_diffrn_reflns_av_R_equivalents  0.0101
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.913
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             1065
_reflns_number_gt                1015
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0848
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_number_reflns         1065
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+0.0753P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.4746(3) 0.3972(2) 0.51901(15) 0.0250(3) Uani d . . . 1 . .
C C2A 0.2870(3) 0.1869(2) 0.38599(17) 0.0313(3) Uani d . . . 1 . .
C C3A 0.3676(3) 0.1546(2) 0.22187(16) 0.0353(4) Uani d . . . 1 . .
C C4A 0.4252(3) 0.3578(2) 0.18436(16) 0.0365(4) Uani d . . . 1 . .
C C5A 0.6088(3) 0.5694(2) 0.31659(17) 0.0325(4) Uani d . . . 1 . .
F F1A 0.69574(15) 0.36975(12) 0.52455(9) 0.0319(3) Uani d . . . 1 . .
F F2A 0.27190(19) 0.01184(13) 0.41404(11) 0.0450(3) Uani d . . . 1 . .
F F2B 0.05798(16) 0.19197(14) 0.38136(11) 0.0430(3) Uani d . . . 1 . .
F F3A 0.1813(2) -0.01579(15) 0.11400(11) 0.0520(3) Uani d . . . 1 . .
F F3B 0.57278(18) 0.10821(14) 0.21412(10) 0.0428(3) Uani d . . . 1 . .
F F4A 0.21028(19) 0.38006(16) 0.16120(11) 0.0486(3) Uani d . . . 1 . .
F F4B 0.5295(2) 0.32961(16) 0.05197(10) 0.0540(3) Uani d . . . 1 . .
F F5A 0.83710(17) 0.56208(15) 0.31649(11) 0.0433(3) Uani d . . . 1 . .
F F5B 0.6207(2) 0.73872(15) 0.28182(11) 0.0483(3) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.3693(16) ?
C1A C5A 2_666 1.557(2) ?
C1A C2A . 1.5598(19) ?
C1A C1A 2_666 1.568(2) ?
C2A F2B . 1.3411(17) ?
C2A F2A . 1.3491(17) ?
C2A C3A . 1.549(2) ?
C3A F3B . 1.3406(18) ?
C3A F3A . 1.3468(17) ?
C3A C4A . 1.543(2) ?
C4A F4A . 1.3413(18) ?
C4A F4B . 1.3446(18) ?
C4A C5A . 1.552(2) ?
C5A F5A . 1.3422(18) ?
C5A F5B . 1.3487(17) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C5A . 2_666 106.43(10) ?
F1A C1A C2A . . 106.49(10) ?
C5A C1A C2A 2_666 . 112.91(12) ?
F1A C1A C1A . 2_666 108.05(14) ?
C5A C1A C1A 2_666 2_666 111.46(13) ?
C2A C1A C1A . 2_666 111.14(13) ?
F2B C2A F2A . . 108.70(12) ?
F2B C2A C3A . . 107.92(11) ?
F2A C2A C3A . . 107.46(11) ?
F2B C2A C1A . . 110.43(11) ?
F2A C2A C1A . . 109.13(11) ?
C3A C2A C1A . . 113.07(12) ?
F3B C3A F3A . . 108.39(11) ?
F3B C3A C4A . . 108.90(13) ?
F3A C3A C4A . . 109.20(12) ?
F3B C3A C2A . . 109.18(11) ?
F3A C3A C2A . . 108.51(13) ?
C4A C3A C2A . . 112.57(12) ?
F4A C4A F4B . . 108.50(11) ?
F4A C4A C3A . . 109.26(14) ?
F4B C4A C3A . . 108.86(12) ?
F4A C4A C5A . . 109.18(11) ?
F4B C4A C5A . . 108.35(13) ?
C3A C4A C5A . . 112.60(11) ?
F5A C5A F5B . . 108.44(12) ?
F5A C5A C4A . . 108.18(11) ?
F5B C5A C4A . . 107.71(12) ?
F5A C5A C1A . 2_666 110.25(11) ?
F5B C5A C1A . 2_666 109.08(11) ?
C4A C5A C1A . 2_666 113.06(12) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2B . . . . 174.69(10) ?
C5A C1A C2A F2B 2_666 . . . 58.25(16) ?
C1A C1A C2A F2B 2_666 . . . -67.86(18) ?
F1A C1A C2A F2A . . . . 55.26(15) ?
C5A C1A C2A F2A 2_666 . . . -61.18(16) ?
C1A C1A C2A F2A 2_666 . . . 172.71(13) ?
F1A C1A C2A C3A . . . . -64.27(14) ?
C5A C1A C2A C3A 2_666 . . . 179.29(10) ?
C1A C1A C2A C3A 2_666 . . . 53.18(19) ?
F2B C2A C3A F3B . . . . -168.53(10) ?
F2A C2A C3A F3B . . . . -51.47(15) ?
C1A C2A C3A F3B . . . . 69.02(15) ?
F2B C2A C3A F3A . . . . -50.58(14) ?
F2A C2A C3A F3A . . . . 66.48(14) ?
C1A C2A C3A F3A . . . . -173.03(10) ?
F2B C2A C3A C4A . . . . 70.40(15) ?
F2A C2A C3A C4A . . . . -172.54(12) ?
C1A C2A C3A C4A . . . . -52.05(17) ?
F3B C3A C4A F4A . . . . 167.84(10) ?
F3A C3A C4A F4A . . . . 49.65(16) ?
C2A C3A C4A F4A . . . . -70.94(15) ?
F3B C3A C4A F4B . . . . 49.51(15) ?
F3A C3A C4A F4B . . . . -68.68(16) ?
C2A C3A C4A F4B . . . . 170.73(11) ?
F3B C3A C4A C5A . . . . -70.66(15) ?
F3A C3A C4A C5A . . . . 171.15(12) ?
C2A C3A C4A C5A . . . . 50.57(18) ?
F4A C4A C5A F5A . . . . -167.67(11) ?
F4B C4A C5A F5A . . . . -49.67(14) ?
C3A C4A C5A F5A . . . . 70.79(16) ?
F4A C4A C5A F5B . . . . -50.65(17) ?
F4B C4A C5A F5B . . . . 67.34(15) ?
C3A C4A C5A F5B . . . . -172.20(12) ?
F4A C4A C5A C1A . . . 2_666 69.94(15) ?
F4B C4A C5A C1A . . . 2_666 -172.07(10) ?
C3A C4A C5A C1A . . . 2_666 -51.61(18) ?


_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t_pFDec_k200K_290K_II
_database_code_depnum_ccdc_archive 'CCDC 2305784'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_t_pFDec_k200K_290K_II 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.898 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry.
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        trans-Perfluorodecalin
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 F18'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.10

_chemical_melting_point          295

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8708(7)
_cell_length_b                   7.2213(7)
_cell_length_c                   9.3736(12)
_cell_angle_alpha                111.871(3)
_cell_angle_beta                 90.014(4)
_cell_angle_gamma                111.475(3)
_cell_volume                     338.87(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2448
_cell_measurement_theta_min      2.3712
_cell_measurement_theta_max      25.0168
_cell_measurement_temperature    290.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222

_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      290.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            3241
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.898
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             1075
_reflns_number_gt                947
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1465
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_number_reflns         1075
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+0.1467P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.4748(4) 0.3987(4) 0.5189(3) 0.0410(6) Uani d . . . 1 . .
C C2A 0.2884(5) 0.1895(5) 0.3872(3) 0.0521(7) Uani d . . . 1 . .
C C3A 0.3657(6) 0.1557(5) 0.2246(3) 0.0598(8) Uani d . . . 1 . .
C C4A 0.4222(6) 0.3557(5) 0.1868(3) 0.0623(8) Uani d . . . 1 . .
C C5A 0.6055(6) 0.5661(5) 0.3176(3) 0.0550(7) Uani d . . . 1 . .
F F1A 0.6924(3) 0.3709(3) 0.52482(17) 0.0528(5) Uani d . . . 1 . .
F F2A 0.2730(4) 0.0166(3) 0.4162(2) 0.0754(6) Uani d . . . 1 . .
F F2B 0.0625(3) 0.1942(3) 0.3824(2) 0.0719(6) Uani d . . . 1 . .
F F3A 0.1809(4) -0.0143(3) 0.1174(2) 0.0906(7) Uani d . . . 1 . .
F F3B 0.5674(4) 0.1092(3) 0.2169(2) 0.0728(6) Uani d . . . 1 . .
F F4A 0.2102(4) 0.3787(4) 0.1633(2) 0.0832(7) Uani d . . . 1 . .
F F4B 0.5222(5) 0.3262(4) 0.0551(2) 0.0942(8) Uani d . . . 1 . .
F F5A 0.8303(3) 0.5598(3) 0.3179(2) 0.0727(6) Uani d . . . 1 . .
F F5B 0.6161(4) 0.7330(3) 0.2826(2) 0.0811(6) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.368(3) ?
C1A C2A . 1.550(4) ?
C1A C1A 2_666 1.556(5) ?
C1A C5A 2_666 1.560(4) ?
C2A F2B . 1.340(3) ?
C2A F2A . 1.345(3) ?
C2A C3A . 1.547(4) ?
C3A F3B . 1.339(3) ?
C3A F3A . 1.341(3) ?
C3A C4A . 1.534(5) ?
C4A F4A . 1.343(3) ?
C4A F4B . 1.346(3) ?
C4A C5A . 1.544(4) ?
C5A F5A . 1.337(3) ?
C5A F5B . 1.343(4) ?
C5A C1A 2_666 1.561(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C2A . . 106.37(19) ?
F1A C1A C1A . 2_666 107.9(2) ?
C2A C1A C1A . 2_666 111.3(2) ?
F1A C1A C5A . 2_666 106.66(19) ?
C2A C1A C5A . 2_666 112.9(2) ?
C1A C1A C5A 2_666 2_666 111.4(2) ?
F2B C2A F2A . . 108.2(2) ?
F2B C2A C3A . . 108.3(2) ?
F2A C2A C3A . . 107.8(2) ?
F2B C2A C1A . . 110.4(2) ?
F2A C2A C1A . . 109.0(2) ?
C3A C2A C1A . . 113.0(2) ?
F3B C3A F3A . . 108.2(2) ?
F3B C3A C4A . . 108.6(3) ?
F3A C3A C4A . . 109.2(2) ?
F3B C3A C2A . . 109.6(2) ?
F3A C3A C2A . . 108.5(3) ?
C4A C3A C2A . . 112.7(2) ?
F4A C4A F4B . . 108.3(2) ?
F4A C4A C3A . . 109.4(3) ?
F4B C4A C3A . . 109.2(2) ?
F4A C4A C5A . . 109.2(2) ?
F4B C4A C5A . . 108.3(3) ?
C3A C4A C5A . . 112.5(2) ?
F5A C5A F5B . . 108.2(2) ?
F5A C5A C4A . . 108.6(2) ?
F5B C5A C4A . . 107.5(2) ?
F5A C5A C1A . 2_666 110.6(2) ?
F5B C5A C1A . 2_666 109.0(2) ?
C4A C5A C1A . 2_666 112.9(2) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2B . . . . 174.40(19) ?
C1A C1A C2A F2B 2_666 . . . -68.3(3) ?
C5A C1A C2A F2B 2_666 . . . 57.8(3) ?
F1A C1A C2A F2A . . . . 55.6(3) ?
C1A C1A C2A F2A 2_666 . . . 172.9(2) ?
C5A C1A C2A F2A 2_666 . . . -61.0(3) ?
F1A C1A C2A C3A . . . . -64.1(3) ?
C1A C1A C2A C3A 2_666 . . . 53.1(3) ?
C5A C1A C2A C3A 2_666 . . . 179.3(2) ?
F2B C2A C3A F3B . . . . -168.4(2) ?
F2A C2A C3A F3B . . . . -51.5(3) ?
C1A C2A C3A F3B . . . . 69.0(3) ?
F2B C2A C3A F3A . . . . -50.5(3) ?
F2A C2A C3A F3A . . . . 66.4(3) ?
C1A C2A C3A F3A . . . . -173.1(2) ?
F2B C2A C3A C4A . . . . 70.5(3) ?
F2A C2A C3A C4A . . . . -172.6(2) ?
C1A C2A C3A C4A . . . . -52.1(3) ?
F3B C3A C4A F4A . . . . 167.73(19) ?
F3A C3A C4A F4A . . . . 50.0(3) ?
C2A C3A C4A F4A . . . . -70.6(3) ?
F3B C3A C4A F4B . . . . 49.4(3) ?
F3A C3A C4A F4B . . . . -68.3(3) ?
C2A C3A C4A F4B . . . . 171.1(2) ?
F3B C3A C4A C5A . . . . -70.8(3) ?
F3A C3A C4A C5A . . . . 171.5(2) ?
C2A C3A C4A C5A . . . . 50.9(3) ?
F4A C4A C5A F5A . . . . -167.2(2) ?
F4B C4A C5A F5A . . . . -49.4(3) ?
C3A C4A C5A F5A . . . . 71.2(3) ?
F4A C4A C5A F5B . . . . -50.3(3) ?
F4B C4A C5A F5B . . . . 67.4(3) ?
C3A C4A C5A F5B . . . . -171.9(2) ?
F4A C4A C5A C1A . . . 2_666 69.8(3) ?
F4B C4A C5A C1A . . . 2_666 -172.4(2) ?
C3A C4A C5A C1A . . . 2_666 -51.8(3) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tPFDec_Br2_k200K_200K
_database_code_depnum_ccdc_archive 'CCDC 2305786'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_tPFDec_Br2_k200K_200K 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.925 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry.
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        trans-Perfluorodecalin
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 F18'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.10

_chemical_melting_point          295

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.7954(3)
_cell_length_b                   7.1695(3)
_cell_length_c                   9.3027(5)
_cell_angle_alpha                111.8030(13)
_cell_angle_beta                 89.4664(16)
_cell_angle_gamma                111.5718(15)
_cell_volume                     330.10(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2662
_cell_measurement_theta_min      2.3842
_cell_measurement_theta_max      25.3393
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222

_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            3296
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             1078
_reflns_number_gt                991
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1007
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_number_reflns         1078
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+0.0922P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.076(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.4749(3) 0.3971(3) 0.51894(17) 0.0224(4) Uani d . . . 1 . .
C C2A 0.2866(3) 0.1868(3) 0.3858(2) 0.0289(4) Uani d . . . 1 . .
C C3A 0.3678(3) 0.1548(3) 0.22207(19) 0.0326(4) Uani d . . . 1 . .
C C4A 0.4253(4) 0.3577(3) 0.18443(19) 0.0344(4) Uani d . . . 1 . .
C C5A 0.6086(3) 0.5692(3) 0.31644(19) 0.0303(4) Uani d . . . 1 . .
F F1A 0.69576(18) 0.36970(15) 0.52446(10) 0.0294(3) Uani d . . . 1 . .
F F2A 0.2720(2) 0.01186(17) 0.41410(13) 0.0426(3) Uani d . . . 1 . .
F F2B 0.05811(18) 0.19210(18) 0.38133(13) 0.0405(3) Uani d . . . 1 . .
F F3A 0.1814(2) -0.01583(18) 0.11382(12) 0.0494(4) Uani d . . . 1 . .
F F3B 0.5727(2) 0.10815(18) 0.21401(12) 0.0406(3) Uani d . . . 1 . .
F F4A 0.2102(2) 0.37986(19) 0.16088(12) 0.0462(4) Uani d . . . 1 . .
F F4B 0.5298(3) 0.3297(2) 0.05204(12) 0.0513(4) Uani d . . . 1 . .
F F5A 0.8370(2) 0.56193(19) 0.31639(12) 0.0407(3) Uani d . . . 1 . .
F F5B 0.6204(2) 0.73863(18) 0.28186(12) 0.0455(4) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.3689(18) ?
C1A C2A . 1.558(2) ?
C1A C5A 2_666 1.560(2) ?
C1A C1A 2_666 1.566(3) ?
C2A F2B . 1.340(2) ?
C2A F2A . 1.348(2) ?
C2A C3A . 1.549(2) ?
C3A F3B . 1.341(2) ?
C3A F3A . 1.346(2) ?
C3A C4A . 1.539(3) ?
C4A F4A . 1.343(2) ?
C4A F4B . 1.347(2) ?
C4A C5A . 1.547(3) ?
C5A F5A . 1.344(2) ?
C5A F5B . 1.346(2) ?
C5A C1A 2_666 1.560(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C2A . . 106.60(12) ?
F1A C1A C5A . 2_666 106.63(12) ?
C2A C1A C5A . 2_666 112.90(14) ?
F1A C1A C1A . 2_666 108.11(15) ?
C2A C1A C1A . 2_666 110.93(15) ?
C5A C1A C1A 2_666 2_666 111.35(16) ?
F2B C2A F2A . . 108.82(14) ?
F2B C2A C3A . . 108.23(14) ?
F2A C2A C3A . . 107.51(13) ?
F2B C2A C1A . . 110.45(13) ?
F2A C2A C1A . . 108.81(14) ?
C3A C2A C1A . . 112.91(14) ?
F3B C3A F3A . . 108.30(13) ?
F3B C3A C4A . . 108.79(15) ?
F3A C3A C4A . . 108.98(14) ?
F3B C3A C2A . . 109.53(14) ?
F3A C3A C2A . . 108.46(15) ?
C4A C3A C2A . . 112.70(14) ?
F4A C4A F4B . . 108.51(13) ?
F4A C4A C3A . . 109.25(16) ?
F4B C4A C3A . . 109.03(14) ?
F4A C4A C5A . . 109.24(14) ?
F4B C4A C5A . . 108.26(15) ?
C3A C4A C5A . . 112.47(14) ?
F5A C5A F5B . . 108.42(14) ?
F5A C5A C4A . . 108.16(13) ?
F5B C5A C4A . . 107.67(14) ?
F5A C5A C1A . 2_666 110.43(13) ?
F5B C5A C1A . 2_666 108.95(13) ?
C4A C5A C1A . 2_666 113.07(14) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2B . . . . 174.70(12) ?
C5A C1A C2A F2B 2_666 . . . 57.96(19) ?
C1A C1A C2A F2B 2_666 . . . -67.8(2) ?
F1A C1A C2A F2A . . . . 55.31(17) ?
C5A C1A C2A F2A 2_666 . . . -61.43(18) ?
C1A C1A C2A F2A 2_666 . . . 172.79(14) ?
F1A C1A C2A C3A . . . . -63.96(17) ?
C5A C1A C2A C3A 2_666 . . . 179.29(12) ?
C1A C1A C2A C3A 2_666 . . . 53.5(2) ?
F2B C2A C3A F3B . . . . -168.56(13) ?
F2A C2A C3A F3B . . . . -51.18(18) ?
C1A C2A C3A F3B . . . . 68.85(18) ?
F2B C2A C3A F3A . . . . -50.56(18) ?
F2A C2A C3A F3A . . . . 66.83(17) ?
C1A C2A C3A F3A . . . . -173.15(12) ?
F2B C2A C3A C4A . . . . 70.19(18) ?
F2A C2A C3A C4A . . . . -172.42(13) ?
C1A C2A C3A C4A . . . . -52.4(2) ?
F3B C3A C4A F4A . . . . 167.61(12) ?
F3A C3A C4A F4A . . . . 49.73(18) ?
C2A C3A C4A F4A . . . . -70.72(18) ?
F3B C3A C4A F4B . . . . 49.18(18) ?
F3A C3A C4A F4B . . . . -68.71(18) ?
C2A C3A C4A F4B . . . . 170.84(14) ?
F3B C3A C4A C5A . . . . -70.91(17) ?
F3A C3A C4A C5A . . . . 171.20(13) ?
C2A C3A C4A C5A . . . . 50.8(2) ?
F4A C4A C5A F5A . . . . -167.56(13) ?
F4B C4A C5A F5A . . . . -49.57(17) ?
C3A C4A C5A F5A . . . . 70.96(18) ?
F4A C4A C5A F5B . . . . -50.59(19) ?
F4B C4A C5A F5B . . . . 67.40(17) ?
C3A C4A C5A F5B . . . . -172.07(13) ?
F4A C4A C5A C1A . . . 2_666 69.82(18) ?
F4B C4A C5A C1A . . . 2_666 -172.19(12) ?
C3A C4A C5A C1A . . . 2_666 -51.7(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tPFDec_Br2_k200K_100K
_database_code_depnum_ccdc_archive 'CCDC 2305785'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_tPFDec_Br2_k200K_100K 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.922 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry.
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        trans-Perfluorodecalin
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 F18'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.10

_chemical_melting_point          295

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.7499(3)
_cell_length_b                   7.1098(3)
_cell_length_c                   9.2311(5)
_cell_angle_alpha                111.6889(11)
_cell_angle_beta                 89.1940(14)
_cell_angle_gamma                111.4351(13)
_cell_volume                     323.19(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2833
_cell_measurement_theta_min      2.3981
_cell_measurement_theta_max      25.3586
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222

_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            3227
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.922
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             1052
_reflns_number_gt                998
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0885
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         1052
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+0.1146P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.052(10)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.4729(3) 0.3958(2) 0.51872(16) 0.0112(4) Uani d . . . 1 . .
C C2A 0.2850(3) 0.1857(2) 0.38454(17) 0.0138(4) Uani d . . . 1 . .
C C3A 0.3696(3) 0.1542(2) 0.21941(16) 0.0155(4) Uani d . . . 1 . .
C C4A 0.4303(3) 0.3601(2) 0.18241(16) 0.0159(4) Uani d . . . 1 . .
C C5A 0.6142(3) 0.5711(3) 0.31564(17) 0.0146(4) Uani d . . . 1 . .
F F1A 0.69505(15) 0.36614(13) 0.52491(9) 0.0143(3) Uani d . . . 1 . .
F F2A 0.26724(17) 0.00823(14) 0.41249(10) 0.0200(3) Uani d . . . 1 . .
F F2B 0.05467(16) 0.19307(15) 0.37950(10) 0.0190(3) Uani d . . . 1 . .
F F3A 0.18223(17) -0.01577(15) 0.11057(10) 0.0227(3) Uani d . . . 1 . .
F F3B 0.57580(16) 0.10587(14) 0.21225(10) 0.0191(3) Uani d . . . 1 . .
F F4A 0.21409(17) 0.38439(15) 0.15866(10) 0.0214(3) Uani d . . . 1 . .
F F4B 0.53792(18) 0.33227(15) 0.04896(9) 0.0231(3) Uani d . . . 1 . .
F F5A 0.84367(16) 0.56131(15) 0.31576(10) 0.0191(3) Uani d . . . 1 . .
F F5B 0.62858(18) 0.74305(14) 0.28101(10) 0.0213(3) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.3738(16) ?
C1A C2A . 1.557(2) ?
C1A C5A 2_666 1.5631(19) ?
C1A C1A 2_666 1.565(3) ?
C2A F2B . 1.3466(17) ?
C2A F2A . 1.3471(17) ?
C2A C3A . 1.555(2) ?
C3A F3B . 1.3441(16) ?
C3A F3A . 1.3459(17) ?
C3A C4A . 1.541(2) ?
C4A F4A . 1.3477(17) ?
C4A F4B . 1.3518(16) ?
C4A C5A . 1.548(2) ?
C5A F5A . 1.3462(17) ?
C5A F5B . 1.3483(17) ?
C5A C1A 2_666 1.563(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C2A . . 106.56(11) ?
F1A C1A C5A . 2_666 106.48(10) ?
C2A C1A C5A . 2_666 112.90(12) ?
F1A C1A C1A . 2_666 108.06(13) ?
C2A C1A C1A . 2_666 111.17(13) ?
C5A C1A C1A 2_666 2_666 111.33(14) ?
F2B C2A F2A . . 108.75(11) ?
F2B C2A C3A . . 108.06(11) ?
F2A C2A C3A . . 107.50(11) ?
F2B C2A C1A . . 110.38(12) ?
F2A C2A C1A . . 109.06(11) ?
C3A C2A C1A . . 112.98(12) ?
F3B C3A F3A . . 108.72(11) ?
F3B C3A C4A . . 108.88(12) ?
F3A C3A C4A . . 109.14(11) ?
F3B C3A C2A . . 109.22(11) ?
F3A C3A C2A . . 108.31(12) ?
C4A C3A C2A . . 112.51(12) ?
F4A C4A F4B . . 108.56(11) ?
F4A C4A C3A . . 109.18(12) ?
F4B C4A C3A . . 108.88(11) ?
F4A C4A C5A . . 109.38(11) ?
F4B C4A C5A . . 108.24(12) ?
C3A C4A C5A . . 112.52(11) ?
F5A C5A F5B . . 108.59(12) ?
F5A C5A C4A . . 108.16(11) ?
F5B C5A C4A . . 107.53(11) ?
F5A C5A C1A . 2_666 110.42(11) ?
F5B C5A C1A . 2_666 108.97(12) ?
C4A C5A C1A . 2_666 113.03(12) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2B . . . . 174.68(10) ?
C5A C1A C2A F2B 2_666 . . . 58.13(15) ?
C1A C1A C2A F2B 2_666 . . . -67.81(17) ?
F1A C1A C2A F2A . . . . 55.27(14) ?
C5A C1A C2A F2A 2_666 . . . -61.28(15) ?
C1A C1A C2A F2A 2_666 . . . 172.78(12) ?
F1A C1A C2A C3A . . . . -64.21(14) ?
C5A C1A C2A C3A 2_666 . . . 179.24(10) ?
C1A C1A C2A C3A 2_666 . . . 53.30(18) ?
F2B C2A C3A F3B . . . . -168.75(11) ?
F2A C2A C3A F3B . . . . -51.54(15) ?
C1A C2A C3A F3B . . . . 68.84(15) ?
F2B C2A C3A F3A . . . . -50.50(15) ?
F2A C2A C3A F3A . . . . 66.71(14) ?
C1A C2A C3A F3A . . . . -172.91(10) ?
F2B C2A C3A C4A . . . . 70.23(15) ?
F2A C2A C3A C4A . . . . -172.56(11) ?
C1A C2A C3A C4A . . . . -52.19(16) ?
F3B C3A C4A F4A . . . . 167.97(10) ?
F3A C3A C4A F4A . . . . 49.44(14) ?
C2A C3A C4A F4A . . . . -70.81(15) ?
F3B C3A C4A F4B . . . . 49.60(15) ?
F3A C3A C4A F4B . . . . -68.93(14) ?
C2A C3A C4A F4B . . . . 170.82(11) ?
F3B C3A C4A C5A . . . . -70.39(15) ?
F3A C3A C4A C5A . . . . 171.08(11) ?
C2A C3A C4A C5A . . . . 50.83(16) ?
F4A C4A C5A F5A . . . . -167.78(10) ?
F4B C4A C5A F5A . . . . -49.67(14) ?
C3A C4A C5A F5A . . . . 70.69(15) ?
F4A C4A C5A F5B . . . . -50.68(15) ?
F4B C4A C5A F5B . . . . 67.43(14) ?
C3A C4A C5A F5B . . . . -172.21(11) ?
F4A C4A C5A C1A . . . 2_666 69.63(15) ?
F4B C4A C5A C1A . . . 2_666 -172.26(10) ?
C3A C4A C5A C1A . . . 2_666 -51.90(17) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ct_pFDec_k230K_100K
_database_code_depnum_ccdc_archive 'CCDC 2305787'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_ct_pFDec_k230K_100K 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.909 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry.
;
_vrf_PLAT088_ct_pFDec_k230K_100K 
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.58 Note
RESPONSE: Structure is severely disordered and additional parameters are required to model alternative positions of the molecule. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        
'trans-Perfluorodecalin (disordered, crystallized from cis-trans mixture)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 F18'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.10

_chemical_melting_point          281

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.940(2)
_cell_length_b                   7.257(2)
_cell_length_c                   9.190(2)
_cell_angle_alpha                111.733(10)
_cell_angle_beta                 89.911(10)
_cell_angle_gamma                113.546(9)
_cell_volume                     332.33(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2721
_cell_measurement_theta_min      3.3468
_cell_measurement_theta_max      25.4081
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222

_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            3560
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.909
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          'Refined as a 2-component inversion twin.'

_reflns_number_total             1048
_reflns_number_gt                923
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2401
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.015
_refine_ls_number_reflns         1048
_refine_ls_number_parameters     255
_refine_ls_number_restraints     133
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1246P)²+1.1318P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.479(3) 0.3953(19) 0.5171(15) 0.059(4) Uani d U P D 0.815(10) A 1
C C2A 0.2800(18) 0.1875(16) 0.3839(15) 0.055(3) Uani d . P D 0.815(10) A 1
C C3A 0.363(4) 0.1541(14) 0.2195(12) 0.060(4) Uani d . P D 0.815(10) A 1
C C4A 0.423(4) 0.3601(19) 0.1840(13) 0.066(3) Uani d U P D 0.815(10) A 1
C C5A 0.612(2) 0.5674(17) 0.3167(14) 0.052(3) Uani d . P D 0.815(10) A 1
F F1A 0.6932(10) 0.3618(10) 0.5249(8) 0.0532(16) Uani d . P D 0.815(10) A 1
F F2A 0.257(3) 0.0095(15) 0.4072(16) 0.066(4) Uani d . P D 0.815(10) A 1
F F2B 0.0557(12) 0.1891(12) 0.3698(12) 0.082(3) Uani d . P D 0.815(10) A 1
F F3A 0.1810(15) -0.0220(11) 0.1057(8) 0.071(2) Uani d . P D 0.815(10) A 1
F F3B 0.5661(13) 0.1078(11) 0.2168(9) 0.0631(18) Uani d . P D 0.815(10) A 1
F F4A 0.2121(14) 0.3830(12) 0.1570(9) 0.077(2) Uani d U P D 0.815(10) A 1
F F4B 0.519(2) 0.3266(14) 0.0497(9) 0.082(3) Uani d U P D 0.815(10) A 1
F F5A 0.8278(12) 0.5575(14) 0.3192(14) 0.087(3) Uani d . P D 0.815(10) A 1
F F5B 0.612(3) 0.744(2) 0.285(2) 0.068(5) Uani d . P D 0.815(10) A 1
C C1B 0.414(10) 0.404(5) 0.521(6) 0.065(13) Uani d U P D 0.185(10) A 2
C C2B 0.408(7) 0.185(6) 0.401(4) 0.059(14) Uani d U P D 0.185(10) A 2
C C3B 0.304(9) 0.150(8) 0.234(6) 0.14(6) Uani d U P D 0.185(10) A 2
C C4B 0.445(10) 0.351(6) 0.196(5) 0.084(17) Uani d U P D 0.185(10) A 2
C C5B 0.467(7) 0.568(5) 0.315(4) 0.044(11) Uani d U P D 0.185(10) A 2
F F1B 0.175(6) 0.388(5) 0.539(6) 0.081(11) Uani d U P D 0.185(10) A 2
F F2C 0.263(8) 0.012(7) 0.433(6) 0.039(11) Uani d U P D 0.185(10) A 2
F F2D 0.627(6) 0.183(6) 0.385(6) 0.103(13) Uani d U P D 0.185(10) A 2
F F3C 0.060(8) 0.083(9) 0.196(7) 0.133(17) Uani d U P D 0.185(10) A 2
F F3D 0.385(11) -0.008(8) 0.151(6) 0.122(17) Uani d U P D 0.185(10) A 2
F F4C 0.672(8) 0.365(7) 0.158(5) 0.112(15) Uani d U P D 0.185(10) A 2
F F4D 0.337(9) 0.299(6) 0.049(4) 0.083(9) Uani d U P D 0.185(10) A 2
F F5C 0.263(7) 0.590(6) 0.334(6) 0.105(13) Uani d U P D 0.185(10) A 2
F F5D 0.659(10) 0.726(7) 0.274(7) 0.036(11) Uani d U P D 0.185(10) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.39(2) ?
C1A C2A . 1.545(16) ?
C1A C5A 2_666 1.585(18) ?
C1A C1A 2_666 1.59(3) ?
C2A F2A . 1.340(14) ?
C2A F2B . 1.344(11) ?
C2A C3A . 1.551(19) ?
C3A F3A . 1.343(13) ?
C3A F3B . 1.37(2) ?
C3A C4A . 1.550(15) ?
C4A F4B . 1.339(17) ?
C4A F4A . 1.36(2) ?
C4A C5A . 1.519(15) ?
C5A F5A . 1.312(13) ?
C5A F5B . 1.413(16) ?
C5A C1A 2_666 1.585(18) ?
C1B F1B . 1.39(5) ?
C1B C2B . 1.55(4) ?
C1B C1B 2_666 1.55(2) ?
C1B C5B 2_666 1.57(8) ?
C2B F2D . 1.31(3) ?
C2B F2C . 1.35(3) ?
C2B C3B . 1.55(4) ?
C3B F3C . 1.33(4) ?
C3B F3D . 1.39(4) ?
C3B C4B . 1.53(4) ?
C4B F4D . 1.34(4) ?
C4B F4C . 1.36(5) ?
C4B C5B . 1.50(3) ?
C5B F5C . 1.29(3) ?
C5B F5D . 1.42(3) ?
C5B C1B 2_666 1.57(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C2A . . 107.6(11) ?
F1A C1A C5A . 2_666 108.6(11) ?
C2A C1A C5A . 2_666 110.6(10) ?
F1A C1A C1A . 2_666 114.0(15) ?
C2A C1A C1A . 2_666 109.4(14) ?
C5A C1A C1A 2_666 2_666 106.7(14) ?
F2A C2A F2B . . 109.8(11) ?
F2A C2A C1A . . 109.4(11) ?
F2B C2A C1A . . 114.4(10) ?
F2A C2A C3A . . 105.1(10) ?
F2B C2A C3A . . 106.6(11) ?
C1A C2A C3A . . 111.1(10) ?
F3A C3A F3B . . 106.4(10) ?
F3A C3A C4A . . 109.7(9) ?
F3B C3A C4A . . 111.0(15) ?
F3A C3A C2A . . 109.6(14) ?
F3B C3A C2A . . 109.3(9) ?
C4A C3A C2A . . 110.8(10) ?
F4B C4A F4A . . 107.7(11) ?
F4B C4A C5A . . 109.1(13) ?
F4A C4A C5A . . 110.4(11) ?
F4B C4A C3A . . 106.5(12) ?
F4A C4A C3A . . 111.2(14) ?
C5A C4A C3A . . 111.7(10) ?
F5A C5A F5B . . 114.6(11) ?
F5A C5A C4A . . 108.9(12) ?
F5B C5A C4A . . 105.8(11) ?
F5A C5A C1A . 2_666 112.4(11) ?
F5B C5A C1A . 2_666 103.2(12) ?
C4A C5A C1A . 2_666 111.8(10) ?
F1B C1B C2B . . 112.(3) ?
F1B C1B C1B . 2_666 115.(6) ?
C2B C1B C1B . 2_666 110.(4) ?
F1B C1B C5B . 2_666 106.(3) ?
C2B C1B C5B . 2_666 104.(3) ?
C1B C1B C5B 2_666 2_666 109.(5) ?
F2D C2B F2C . . 109.(3) ?
F2D C2B C1B . . 115.(4) ?
F2C C2B C1B . . 112.(3) ?
F2D C2B C3B . . 103.(3) ?
F2C C2B C3B . . 109.(3) ?
C1B C2B C3B . . 107.(3) ?
F3C C3B F3D . . 113.(5) ?
F3C C3B C4B . . 109.(4) ?
F3D C3B C4B . . 108.(4) ?
F3C C3B C2B . . 118.(4) ?
F3D C3B C2B . . 96.(3) ?
C4B C3B C2B . . 112.(3) ?
F4D C4B F4C . . 96.(4) ?
F4D C4B C5B . . 113.(4) ?
F4C C4B C5B . . 111.(3) ?
F4D C4B C3B . . 106.(3) ?
F4C C4B C3B . . 112.(4) ?
C5B C4B C3B . . 117.(3) ?
F5C C5B F5D . . 117.(4) ?
F5C C5B C4B . . 117.(4) ?
F5D C5B C4B . . 104.(3) ?
F5C C5B C1B . 2_666 107.(3) ?
F5D C5B C1B . 2_666 104.(4) ?
C4B C5B C1B . 2_666 106.(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2A . . . . 51.8(13) ?
C5A C1A C2A F2A 2_666 . . . -66.6(15) ?
C1A C1A C2A F2A 2_666 . . . 176.1(16) ?
F1A C1A C2A F2B . . . . 175.4(8) ?
C5A C1A C2A F2B 2_666 . . . 57.0(15) ?
C1A C1A C2A F2B 2_666 . . . -60.3(18) ?
F1A C1A C2A C3A . . . . -63.8(13) ?
C5A C1A C2A C3A 2_666 . . . 177.8(11) ?
C1A C1A C2A C3A 2_666 . . . 61.(2) ?
F2A C2A C3A F3A . . . . 64.4(15) ?
F2B C2A C3A F3A . . . . -52.0(12) ?
C1A C2A C3A F3A . . . . -177.3(11) ?
F2A C2A C3A F3B . . . . -51.8(13) ?
F2B C2A C3A F3B . . . . -168.2(8) ?
C1A C2A C3A F3B . . . . 66.5(12) ?
F2A C2A C3A C4A . . . . -174.4(13) ?
F2B C2A C3A C4A . . . . 69.2(15) ?
C1A C2A C3A C4A . . . . -56.1(17) ?
F3A C3A C4A F4B . . . . -66.(2) ?
F3B C3A C4A F4B . . . . 51.5(14) ?
C2A C3A C4A F4B . . . . 173.1(14) ?
F3A C3A C4A F4A . . . . 51.3(17) ?
F3B C3A C4A F4A . . . . 168.6(8) ?
C2A C3A C4A F4A . . . . -69.9(13) ?
F3A C3A C4A C5A . . . . 175.2(15) ?
F3B C3A C4A C5A . . . . -67.5(15) ?
C2A C3A C4A C5A . . . . 54.0(19) ?
F4B C4A C5A F5A . . . . -49.8(14) ?
F4A C4A C5A F5A . . . . -167.9(10) ?
C3A C4A C5A F5A . . . . 67.7(16) ?
F4B C4A C5A F5B . . . . 73.8(16) ?
F4A C4A C5A F5B . . . . -44.3(14) ?
C3A C4A C5A F5B . . . . -168.7(16) ?
F4B C4A C5A C1A . . . 2_666 -174.6(12) ?
F4A C4A C5A C1A . . . 2_666 67.3(13) ?
C3A C4A C5A C1A . . . 2_666 -57.1(19) ?
F1B C1B C2B F2D . . . . -177.(4) ?
C1B C1B C2B F2D 2_666 . . . 54.(7) ?
C5B C1B C2B F2D 2_666 . . . -63.(4) ?
F1B C1B C2B F2C . . . . -51.(5) ?
C1B C1B C2B F2C 2_666 . . . 180.(6) ?
C5B C1B C2B F2C 2_666 . . . 63.(4) ?
F1B C1B C2B C3B . . . . 69.(4) ?
C1B C1B C2B C3B 2_666 . . . -60.(7) ?
C5B C1B C2B C3B 2_666 . . . -177.(3) ?
F2D C2B C3B F3C . . . . 162.(5) ?
F2C C2B C3B F3C . . . . 46.(5) ?
C1B C2B C3B F3C . . . . -76.(5) ?
F2D C2B C3B F3D . . . . 42.(4) ?
F2C C2B C3B F3D . . . . -74.(4) ?
C1B C2B C3B F3D . . . . 164.(3) ?
F2D C2B C3B C4B . . . . -70.(4) ?
F2C C2B C3B C4B . . . . 174.(4) ?
C1B C2B C3B C4B . . . . 52.(4) ?
F3C C3B C4B F4D . . . . -47.(6) ?
F3D C3B C4B F4D . . . . 76.(5) ?
C2B C3B C4B F4D . . . . -180.(4) ?
F3C C3B C4B F4C . . . . -151.(5) ?
F3D C3B C4B F4C . . . . -28.(5) ?
C2B C3B C4B F4C . . . . 76.(4) ?
F3C C3B C4B C5B . . . . 80.(6) ?
F3D C3B C4B C5B . . . . -157.(5) ?
C2B C3B C4B C5B . . . . -53.(5) ?
F4D C4B C5B F5C . . . . 59.(5) ?
F4C C4B C5B F5C . . . . 166.(4) ?
C3B C4B C5B F5C . . . . -64.(6) ?
F4D C4B C5B F5D . . . . -73.(5) ?
F4C C4B C5B F5D . . . . 34.(5) ?
C3B C4B C5B F5D . . . . 164.(4) ?
F4D C4B C5B C1B . . . 2_666 178.(4) ?
F4C C4B C5B C1B . . . 2_666 -75.(4) ?
C3B C4B C5B C1B . . . 2_666 55.(5) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_100K_cd_mI
_database_code_depnum_ccdc_archive 'CCDC 2305794'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (LT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9250(15)
_cell_length_b                   8.2439(11)
_cell_length_c                   17.812(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.364(4)
_cell_angle_gamma                90
_cell_volume                     1716.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5949
_cell_measurement_theta_min      2.7324
_cell_measurement_theta_max      25.3734
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            9651
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1490
_reflns_number_gt                1368
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1698
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.205
_refine_ls_number_reflns         1490
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+8.5974P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6558(2) 0.3633(4) 0.57814(16) 0.0187(6) Uani d . . . 1 . .
H H1 0.645 0.3458 0.5216 0.022 Uiso calc U . R 1 . .
C C2 0.7340(3) 0.2275(5) 0.61733(19) 0.0313(8) Uani d . . . 1 . .
H H2A 0.8081 0.2323 0.6003 0.038 Uiso calc U . R 1 . .
H H2B 0.749 0.2441 0.6735 0.038 Uiso calc U . R 1 . .
C C3 0.6803(3) 0.0609(4) 0.5986(2) 0.0385(9) Uani d . . . 1 . .
H H3A 0.7313 -0.0233 0.6266 0.046 Uiso calc U . R 1 . .
H H3B 0.6721 0.0398 0.5431 0.046 Uiso calc U . R 1 . .
C C4 0.5629(3) 0.0502(4) 0.6207(2) 0.0364(9) Uani d . . . 1 . .
H H4A 0.5277 -0.0562 0.6046 0.044 Uiso calc U . R 1 . .
H H4B 0.572 0.0584 0.6771 0.044 Uiso calc U . R 1 . .
C C5 0.4857(3) 0.1847(4) 0.58316(19) 0.0310(8) Uani d . . . 1 . .
H H5A 0.4125 0.1793 0.6013 0.037 Uiso calc U . R 1 . .
H H5B 0.4688 0.1667 0.5271 0.037 Uiso calc U . R 1 . .
C C6 0.5367(2) 0.3535(4) 0.59946(16) 0.0181(6) Uani d . . . 1 . .
H H6 0.4858 0.4306 0.5651 0.022 Uiso calc U . R 1 . .
C C7 0.5399(2) 0.4094(4) 0.68182(17) 0.0203(7) Uani d . . . 1 . .
H H7A 0.4614 0.408 0.6922 0.024 Uiso calc U . R 1 . .
H H7B 0.5869 0.3326 0.7176 0.024 Uiso calc U . R 1 . .
C C8 0.5896(3) 0.5801(4) 0.69609(19) 0.0307(8) Uani d . . . 1 . .
H H8A 0.5936 0.6101 0.7504 0.037 Uiso calc U . R 1 . .
H H8B 0.539 0.6588 0.6638 0.037 Uiso calc U . R 1 . .
C C9 0.7096(3) 0.5876(5) 0.6774(2) 0.0352(9) Uani d . . . 1 . .
H H9A 0.739 0.7001 0.6842 0.042 Uiso calc U . R 1 . .
H H9B 0.762 0.5168 0.7132 0.042 Uiso calc U . R 1 . .
C C10 0.7071(3) 0.5328(4) 0.59517(18) 0.0266(7) Uani d . . . 1 . .
H H10A 0.7861 0.5331 0.5856 0.032 Uiso calc U . R 1 . .
H H10B 0.6619 0.6116 0.5596 0.032 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.532(4) ?
C1 C2 . 1.535(4) ?
C1 C6 . 1.543(4) ?
C1 H1 . 1.0 ?
C2 C3 . 1.524(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.529(5) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.511(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.524(4) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.531(4) ?
C6 H6 . 1.0 ?
C7 C8 . 1.529(4) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.533(4) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.527(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.1(3) ?
C10 C1 C6 . . 110.5(2) ?
C2 C1 C6 . . 110.9(2) ?
C10 C1 H1 . . 107.4 ?
C2 C1 H1 . . 107.4 ?
C6 C1 H1 . . 107.4 ?
C3 C2 C1 . . 111.5(3) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 111.2(3) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.6(3) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.6(3) ?
C4 C5 H5A . . 108.8 ?
C6 C5 H5A . . 108.8 ?
C4 C5 H5B . . 108.8 ?
C6 C5 H5B . . 108.8 ?
H5A C5 H5B . . 107.7 ?
C5 C6 C7 . . 113.0(2) ?
C5 C6 C1 . . 110.7(2) ?
C7 C6 C1 . . 111.7(2) ?
C5 C6 H6 . . 107.0 ?
C7 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.8(2) ?
C8 C7 H7A . . 109.2 ?
C6 C7 H7A . . 109.2 ?
C8 C7 H7B . . 109.2 ?
C6 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
C7 C8 C9 . . 110.4(3) ?
C7 C8 H8A . . 109.6 ?
C9 C8 H8A . . 109.6 ?
C7 C8 H8B . . 109.6 ?
C9 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.7(3) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
C9 C10 C1 . . 113.0(3) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.6(3) ?
C6 C1 C2 C3 . . . . 55.6(3) ?
C1 C2 C3 C4 . . . . -56.5(4) ?
C2 C3 C4 C5 . . . . 55.1(4) ?
C3 C4 C5 C6 . . . . -54.7(4) ?
C4 C5 C6 C7 . . . . -72.1(3) ?
C4 C5 C6 C1 . . . . 54.0(3) ?
C10 C1 C6 C5 . . . . -179.6(3) ?
C2 C1 C6 C5 . . . . -53.3(3) ?
C10 C1 C6 C7 . . . . -52.7(3) ?
C2 C1 C6 C7 . . . . 73.5(3) ?
C5 C6 C7 C8 . . . . -179.1(3) ?
C1 C6 C7 C8 . . . . 55.3(3) ?
C6 C7 C8 C9 . . . . -56.7(4) ?
C7 C8 C9 C10 . . . . 56.1(4) ?
C8 C9 C10 C1 . . . . -55.6(4) ?
C2 C1 C10 C9 . . . . -71.5(3) ?
C6 C1 C10 C9 . . . . 53.5(4) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_120K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305802'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in moclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9439(13)
_cell_length_b                   8.2503(9)
_cell_length_c                   17.847(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.343(3)
_cell_angle_gamma                90
_cell_volume                     1724.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5878
_cell_measurement_theta_min      2.7296
_cell_measurement_theta_max      25.3622
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            9877
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1506
_reflns_number_gt                1388
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1488
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.185
_refine_ls_number_reflns         1506
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+5.0088P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65559(19) 0.3635(3) 0.57837(13) 0.0225(5) Uani d . . . 1 . .
H H1 0.6446 0.346 0.5219 0.027 Uiso calc U . R 1 . .
C C2 0.7334(2) 0.2276(4) 0.61714(15) 0.0346(7) Uani d . . . 1 . .
H H2A 0.8074 0.2324 0.6001 0.042 Uiso calc U . R 1 . .
H H2B 0.7486 0.244 0.6732 0.042 Uiso calc U . R 1 . .
C C3 0.6800(3) 0.0613(4) 0.59847(18) 0.0430(8) Uani d . . . 1 . .
H H3A 0.7309 -0.0228 0.6263 0.052 Uiso calc U . R 1 . .
H H3B 0.6717 0.0402 0.543 0.052 Uiso calc U . R 1 . .
C C4 0.5630(3) 0.0504(3) 0.62065(17) 0.0397(7) Uani d . . . 1 . .
H H4A 0.5278 -0.0558 0.6045 0.048 Uiso calc U . R 1 . .
H H4B 0.5722 0.0585 0.6769 0.048 Uiso calc U . R 1 . .
C C5 0.4858(2) 0.1851(3) 0.58326(15) 0.0336(6) Uani d . . . 1 . .
H H5A 0.4127 0.1797 0.6014 0.04 Uiso calc U . R 1 . .
H H5B 0.4689 0.1674 0.5273 0.04 Uiso calc U . R 1 . .
C C6 0.53688(18) 0.3539(3) 0.59970(13) 0.0215(5) Uani d . . . 1 . .
H H6 0.4862 0.4311 0.5655 0.026 Uiso calc U . R 1 . .
C C7 0.54002(19) 0.4092(3) 0.68183(13) 0.0243(5) Uani d . . . 1 . .
H H7A 0.5868 0.3324 0.7175 0.029 Uiso calc U . R 1 . .
H H7B 0.4616 0.408 0.6922 0.029 Uiso calc U . R 1 . .
C C8 0.5898(2) 0.5796(4) 0.69602(15) 0.0347(7) Uani d . . . 1 . .
H H8A 0.594 0.6096 0.7502 0.042 Uiso calc U . R 1 . .
H H8B 0.5393 0.6584 0.6639 0.042 Uiso calc U . R 1 . .
C C9 0.7093(2) 0.5874(4) 0.67720(15) 0.0380(7) Uani d . . . 1 . .
H H9A 0.7384 0.6999 0.6839 0.046 Uiso calc U . R 1 . .
H H9B 0.7618 0.517 0.713 0.046 Uiso calc U . R 1 . .
C C10 0.7070(2) 0.5325(3) 0.59522(14) 0.0300(6) Uani d . . . 1 . .
H H10A 0.7859 0.5325 0.5857 0.036 Uiso calc U . R 1 . .
H H10B 0.662 0.6112 0.5596 0.036 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.529(3) ?
C1 C2 . 1.532(3) ?
C1 C6 . 1.541(3) ?
C1 H1 . 1.0 ?
C2 C3 . 1.522(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.528(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.512(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.525(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.529(3) ?
C6 H6 . 1.0 ?
C7 C8 . 1.529(4) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.530(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.527(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.2(2) ?
C10 C1 C6 . . 110.59(19) ?
C2 C1 C6 . . 110.92(19) ?
C10 C1 H1 . . 107.3 ?
C2 C1 H1 . . 107.3 ?
C6 C1 H1 . . 107.3 ?
C3 C2 C1 . . 111.7(2) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 111.2(2) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.6(2) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.6(2) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C5 C6 C7 . . 112.99(19) ?
C5 C6 C1 . . 110.6(2) ?
C7 C6 C1 . . 111.80(18) ?
C5 C6 H6 . . 107.0 ?
C7 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C6 C7 C8 . . 111.7(2) ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7B . . 109.3 ?
C8 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 110.6(2) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.9(2) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
C9 C10 C1 . . 113.0(2) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.5(2) ?
C6 C1 C2 C3 . . . . 55.5(3) ?
C1 C2 C3 C4 . . . . -56.5(3) ?
C2 C3 C4 C5 . . . . 55.1(3) ?
C3 C4 C5 C6 . . . . -54.7(3) ?
C4 C5 C6 C7 . . . . -72.2(3) ?
C4 C5 C6 C1 . . . . 54.0(3) ?
C10 C1 C6 C5 . . . . -179.7(2) ?
C2 C1 C6 C5 . . . . -53.3(3) ?
C10 C1 C6 C7 . . . . -52.9(3) ?
C2 C1 C6 C7 . . . . 73.6(3) ?
C5 C6 C7 C8 . . . . -179.1(2) ?
C1 C6 C7 C8 . . . . 55.4(3) ?
C6 C7 C8 C9 . . . . -56.5(3) ?
C7 C8 C9 C10 . . . . 55.9(3) ?
C8 C9 C10 C1 . . . . -55.3(3) ?
C2 C1 C10 C9 . . . . -71.8(3) ?
C6 C1 C10 C9 . . . . 53.3(3) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t_Dec_k200K_100K
_database_code_depnum_ccdc_archive 'CCDC 2305791'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_t_Dec_k200K_100K    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.931 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        trans-Decalin
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          243

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.2670(2)
_cell_length_b                   10.4832(4)
_cell_length_c                   7.8148(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8405(13)
_cell_angle_gamma                90
_cell_volume                     431.45(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3667
_cell_measurement_theta_min      3.2518
_cell_measurement_theta_max      25.2808
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             156

_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            5041
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.931
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             717
_reflns_number_gt                681
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0828
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_number_reflns         717
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+0.1455P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.137
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.036(11)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.36770(18) 0.52855(9) 0.51654(13) 0.0173(3) Uani d . . . 1 . .
H H1 0.2385 0.4662 0.473 0.021 Uiso calc U . R 1 . .
C C2 0.3303(2) 0.65318(10) 0.41624(14) 0.0198(3) Uani d . . . 1 . .
H H2A 0.1554 0.6848 0.4334 0.024 Uiso calc U . R 1 . .
H H2B 0.4495 0.7183 0.4616 0.024 Uiso calc U . R 1 . .
C C3 0.3745(2) 0.63573(10) 0.22551(14) 0.0208(3) Uani d . . . 1 . .
H H3A 0.3585 0.7191 0.1669 0.025 Uiso calc U . R 1 . .
H H3B 0.2436 0.5779 0.1769 0.025 Uiso calc U . R 1 . .
C C4 0.63838(19) 0.58004(10) 0.19405(14) 0.0204(3) Uani d . . . 1 . .
H H4A 0.7696 0.642 0.2317 0.024 Uiso calc U . R 1 . .
H H4B 0.6593 0.5646 0.0701 0.024 Uiso calc U . R 1 . .
C C5 0.67456(19) 0.45444(10) 0.29205(14) 0.0196(3) Uani d . . . 1 . .
H H5A 0.5536 0.3902 0.2465 0.024 Uiso calc U . R 1 . .
H H5B 0.8487 0.4222 0.2738 0.024 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C5 3_666 1.5260(14) ?
C1 C2 . 1.5347(14) ?
C1 C1 3_666 1.5421(19) ?
C1 H1 . 1.0 ?
C2 C3 . 1.5230(15) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.5309(15) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.5337(14) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 C1 C2 3_666 . 112.44(8) ?
C5 C1 C1 3_666 3_666 110.78(10) ?
C2 C1 C1 . 3_666 110.75(11) ?
C5 C1 H1 3_666 . 107.5 ?
C2 C1 H1 . . 107.5 ?
C1 C1 H1 3_666 . 107.5 ?
C3 C2 C1 . . 112.17(9) ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 110.79(8) ?
C2 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C3 C4 C5 . . 110.72(9) ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C5 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C1 C5 C4 3_666 . 111.73(8) ?
C1 C5 H5A 3_666 . 109.3 ?
C4 C5 H5A . . 109.3 ?
C1 C5 H5B 3_666 . 109.3 ?
C4 C5 H5B . . 109.3 ?
H5A C5 H5B . . 107.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 3_666 . . . 179.62(8) ?
C1 C1 C2 C3 3_666 . . . 55.08(13) ?
C1 C2 C3 C4 . . . . -55.80(11) ?
C2 C3 C4 C5 . . . . 55.79(11) ?
C3 C4 C5 C1 . . . 3_666 -56.56(11) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_pFDec_k200K_200K
_database_code_depnum_ccdc_archive 'CCDC 2305790'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_c_pFDec_k200K_200K  
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.50 Note
RESPONSE: Structure is severely disordered and additional parameters are required to model alternative positions of the molecule. 
;
_vrf_PLAT029_c_pFDec_k200K_200K  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.958 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        cis-Perfluorodecalin
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 F18'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.10

_chemical_melting_point          268

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.1772(10)
_cell_length_b                   6.2586(2)
_cell_length_c                   13.1557(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.4297(15)
_cell_angle_gamma                90
_cell_volume                     1356.56(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3272
_cell_measurement_theta_min      2.4725
_cell_measurement_theta_max      25.1225
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888

_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            6356
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             1154
_reflns_number_gt                848
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1741
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.217
_refine_ls_number_reflns         1154
_refine_ls_number_parameters     344
_refine_ls_number_restraints     155
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²+1.1339P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.014(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.4950(4) 0.3370(9) 0.1886(3) 0.051(2) Uani d . P D 0.543(3) A 1
C C2A 0.4317(5) 0.1713(9) 0.1268(4) 0.0677(17) Uani d . P D 0.543(3) A 1
C C3A 0.3505(6) 0.1822(16) 0.1520(10) 0.089(3) Uani d . P D 0.543(3) A 1
C C4A 0.3592(5) 0.1656(16) 0.2716(8) 0.086(2) Uani d . P D 0.543(3) A 1
C C5A 0.4231(6) 0.3276(9) 0.3368(5) 0.0710(18) Uani d . P D 0.543(3) A 1
F F1A 0.4610(8) 0.5305(12) 0.1499(9) 0.088(6) Uani d U P . 0.543(3) A 1
F F2A 0.4619(9) -0.0250(12) 0.1443(9) 0.082(4) Uani d . P . 0.543(3) A 1
F F2B 0.4162(7) 0.2098(15) 0.0232(5) 0.108(3) Uani d U P . 0.543(3) A 1
F F3A 0.3087(4) 0.3580(11) 0.1130(4) 0.1234(19) Uani d . P . 0.543(3) A 1
F F3B 0.3055(3) 0.0151(9) 0.1035(4) 0.1210(16) Uani d . P . 0.543(3) A 1
F F4A 0.2859(5) 0.2073(12) 0.2866(8) 0.133(3) Uani d . P . 0.543(3) A 1
F F4B 0.3757(6) -0.0273(9) 0.3027(6) 0.093(2) Uani d . P . 0.543(3) A 1
F F5A 0.3881(8) 0.5260(13) 0.3113(8) 0.119(4) Uani d . P . 0.543(3) A 1
F F5B 0.4319(7) 0.2866(17) 0.4404(8) 0.105(3) Uani d . P . 0.543(3) A 1
C C1B 0.4965(10) 0.161(3) 0.1888(12) 0.043(9) Uiso d . P D 0.133(3) B 2
C C2B 0.4338(12) 0.321(4) 0.1307(15) 0.073(7) Uiso d . P D 0.133(3) B 2
C C3B 0.3526(13) 0.320(4) 0.1593(17) 0.075(8) Uiso d . P D 0.133(3) B 2
C C4B 0.3608(13) 0.320(4) 0.2743(17) 0.094(10) Uiso d . P D 0.133(3) B 2
C C5B 0.4240(12) 0.168(3) 0.3370(14) 0.063(5) Uiso d . P D 0.133(3) B 2
F F1B 0.465(3) -0.036(4) 0.159(3) 0.071(13) Uiso d . P D 0.133(3) B 2
F F2C 0.464(2) 0.516(4) 0.155(3) 0.076(17) Uiso d . P D 0.133(3) B 2
F F2D 0.417(3) 0.282(6) 0.0263(19) 0.16(3) Uiso d . P D 0.133(3) B 2
F F3C 0.3087(15) 0.485(4) 0.1115(18) 0.123(8) Uiso d . P D 0.133(3) B 2
F F3D 0.311(2) 0.143(4) 0.115(2) 0.1210(16) Uani d U P D 0.133(3) B 2
F F4C 0.3838(15) 0.518(4) 0.316(2) 0.060(7) Uiso d . P D 0.133(3) B 2
F F4D 0.2911(16) 0.276(6) 0.297(3) 0.113(4) Uiso d U P D 0.133(3) B 2
F F5C 0.437(3) 0.215(6) 0.439(2) 0.17(3) Uiso d . P D 0.133(3) B 2
F F5D 0.3993(15) -0.038(3) 0.3219(19) 0.066(7) Uiso d . P D 0.133(3) B 2
C C1C 0.4877(13) 0.344(5) 0.1904(19) 0.13(2) Uiso d . P D 0.186(3) C 3
C C2C 0.3965(10) 0.339(3) 0.1325(10) 0.064(4) Uiso d . P D 0.186(3) C 3
C C3C 0.3494(13) 0.185(5) 0.183(2) 0.088(12) Uiso d . P D 0.186(3) C 3
C C4C 0.3724(15) 0.222(5) 0.301(2) 0.089(12) Uiso d . P D 0.186(3) C 3
C C5C 0.4626(12) 0.186(4) 0.3521(13) 0.078(5) Uiso d . P D 0.186(3) C 3
F F1C 0.5155(18) 0.537(3) 0.162(2) 0.077(8) Uani d . P D 0.186(3) C 3
F F2E 0.3665(12) 0.530(2) 0.1453(12) 0.077(5) Uani d . P . 0.186(3) C 3
F F2F 0.3880(15) 0.291(3) 0.0242(11) 0.091(5) Uani d U P . 0.186(3) C 3
F F3E 0.3659(18) -0.025(4) 0.155(2) 0.151(13) Uani d . P D 0.186(3) C 3
F F3F 0.2673(7) 0.233(4) 0.136(2) 0.101(8) Uani d U P D 0.186(3) C 3
F F4E 0.3329(12) 0.067(6) 0.3341(13) 0.118(7) Uani d . P D 0.186(3) C 3
F F4F 0.3314(10) 0.376(3) 0.3312(13) 0.118(5) Uani d . P D 0.186(3) C 3
F F5E 0.4740(15) -0.020(2) 0.3450(16) 0.090(7) Uani d U P . 0.186(3) C 3
F F5F 0.462(2) 0.241(4) 0.4549(16) 0.081(8) Uani d U P . 0.186(3) C 3
C C1D 0.4855(10) 0.151(3) 0.1886(12) 0.043(9) Uiso d . P D 0.138(3) D 4
C C2D 0.3956(11) 0.164(3) 0.1366(14) 0.049(7) Uiso d . P D 0.138(3) D 4
C C3D 0.3462(12) 0.310(3) 0.1856(15) 0.071(7) Uiso d . P D 0.138(3) D 4
C C4D 0.3739(13) 0.307(4) 0.3055(18) 0.082(11) Uiso d . P D 0.138(3) D 4
C C5D 0.4624(11) 0.309(4) 0.3549(15) 0.055(7) Uiso d . P D 0.138(3) D 4
F F1D 0.5064(16) -0.045(3) 0.1616(16) 0.051(6) Uiso d . P D 0.138(3) D 4
F F2G 0.3762(12) 0.208(5) 0.0333(14) 0.096(8) Uiso d . P D 0.138(3) D 4
F F2H 0.3629(14) -0.035(3) 0.1450(19) 0.069(5) Uiso d . P D 0.138(3) D 4
F F3G 0.357(3) 0.510(4) 0.154(3) 0.149(19) Uiso d . P D 0.138(3) D 4
F F3H 0.2688(15) 0.251(7) 0.154(3) 0.15(2) Uiso d . P D 0.138(3) D 4
F F4G 0.3403(12) 0.480(3) 0.3336(15) 0.083(5) Uiso d . P D 0.138(3) D 4
F F4H 0.343(3) 0.125(5) 0.334(4) 0.19(3) Uiso d . P D 0.138(3) D 4
F F5G 0.478(2) 0.247(5) 0.4591(17) 0.093(12) Uiso d . P D 0.138(3) D 4
F F5H 0.492(2) 0.504(4) 0.348(3) 0.079(12) Uiso d . P D 0.138(3) D 4


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.379(10) ?
C1A C5A 2_655 1.536(10) ?
C1A C2A . 1.555(9) ?
C1A C1A 2_655 1.575(9) ?
C2A F2A . 1.328(12) ?
C2A F2B . 1.335(8) ?
C2A C3A . 1.525(13) ?
C3A F3A . 1.335(11) ?
C3A F3B . 1.349(10) ?
C3A C4A . 1.541(15) ?
C4A F4B . 1.280(11) ?
C4A F4A . 1.354(10) ?
C4A C5A . 1.561(12) ?
C5A F5B . 1.353(11) ?
C5A F5A . 1.379(12) ?
C5A C1A 2_655 1.536(10) ?
C1B F1B . 1.36(3) ?
C1B C5B 2_655 1.50(2) ?
C1B C2B . 1.51(2) ?
C1B C1B 2_655 1.58(3) ?
C2B F2C . 1.33(2) ?
C2B F2D . 1.34(2) ?
C2B C3B . 1.54(2) ?
C3B F3C . 1.33(2) ?
C3B F3D . 1.36(2) ?
C3B C4B . 1.48(2) ?
C4B F4D . 1.34(2) ?
C4B F4C . 1.37(3) ?
C4B C5B . 1.50(2) ?
C5B F5C . 1.33(2) ?
C5B F5D . 1.36(2) ?
C5B C1B 2_655 1.50(2) ?
C1C F1C . 1.39(3) ?
C1C C1C 2_655 1.50(5) ?
C1C C5C 2_655 1.51(3) ?
C1C C2C . 1.54(2) ?
C2C F2E . 1.33(2) ?
C2C F2F . 1.42(2) ?
C2C C3C . 1.52(3) ?
C3C F3F . 1.40(2) ?
C3C F3E . 1.41(3) ?
C3C C4C . 1.51(3) ?
C4C F4F . 1.32(3) ?
C4C F4E . 1.33(3) ?
C4C C5C . 1.52(3) ?
C5C F5E . 1.31(3) ?
C5C F5F . 1.40(3) ?
C5C C1C 2_655 1.51(3) ?
C1D F1D . 1.35(2) ?
C1D C2D . 1.50(2) ?
C1D C1D 2_655 1.55(3) ?
C1D C5D 2_655 1.55(2) ?
C2D F2G . 1.33(2) ?
C2D F2H . 1.38(2) ?
C2D C3D . 1.51(2) ?
C3D F3H . 1.33(2) ?
C3D F3G . 1.35(2) ?
C3D C4D . 1.51(2) ?
C4D F4G . 1.33(2) ?
C4D F4H . 1.36(3) ?
C4D C5D . 1.48(2) ?
C5D F5H . 1.34(2) ?
C5D F5G . 1.38(2) ?
C5D C1D 2_655 1.55(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C5A . 2_655 105.8(7) ?
F1A C1A C2A . . 103.4(6) ?
C5A C1A C2A 2_655 . 114.1(5) ?
F1A C1A C1A . 2_655 106.9(6) ?
C5A C1A C1A 2_655 2_655 112.5(6) ?
C2A C1A C1A . 2_655 113.1(5) ?
F2A C2A F2B . . 107.4(7) ?
F2A C2A C3A . . 109.9(9) ?
F2B C2A C3A . . 106.5(8) ?
F2A C2A C1A . . 110.2(7) ?
F2B C2A C1A . . 108.8(7) ?
C3A C2A C1A . . 113.8(6) ?
F3A C3A F3B . . 106.4(7) ?
F3A C3A C2A . . 112.3(9) ?
F3B C3A C2A . . 107.4(9) ?
F3A C3A C4A . . 109.5(10) ?
F3B C3A C4A . . 108.0(9) ?
C2A C3A C4A . . 112.9(6) ?
F4B C4A F4A . . 105.5(8) ?
F4B C4A C3A . . 109.8(9) ?
F4A C4A C3A . . 108.1(9) ?
F4B C4A C5A . . 112.3(8) ?
F4A C4A C5A . . 109.5(8) ?
C3A C4A C5A . . 111.5(6) ?
F5B C5A F5A . . 109.4(7) ?
F5B C5A C1A . 2_655 112.2(8) ?
F5A C5A C1A . 2_655 106.0(7) ?
F5B C5A C4A . . 106.9(8) ?
F5A C5A C4A . . 105.1(9) ?
C1A C5A C4A 2_655 . 116.8(5) ?
F1B C1B C5B . 2_655 106.(2) ?
F1B C1B C2B . . 107.(2) ?
C5B C1B C2B 2_655 . 115.6(16) ?
F1B C1B C1B . 2_655 101.9(18) ?
C5B C1B C1B 2_655 2_655 114.8(17) ?
C2B C1B C1B . 2_655 110.8(14) ?
F2C C2B F2D . . 112.(2) ?
F2C C2B C1B . . 108.(2) ?
F2D C2B C1B . . 108.(2) ?
F2C C2B C3B . . 105.(2) ?
F2D C2B C3B . . 107.(2) ?
C1B C2B C3B . . 116.0(15) ?
F3C C3B F3D . . 106.(2) ?
F3C C3B C4B . . 111.2(18) ?
F3D C3B C4B . . 108.7(19) ?
F3C C3B C2B . . 108.3(18) ?
F3D C3B C2B . . 107.9(19) ?
C4B C3B C2B . . 114.7(16) ?
F4D C4B F4C . . 106.(2) ?
F4D C4B C3B . . 113.(2) ?
F4C C4B C3B . . 109.8(19) ?
F4D C4B C5B . . 107.(2) ?
F4C C4B C5B . . 105.8(18) ?
C3B C4B C5B . . 114.0(16) ?
F5C C5B F5D . . 108.(2) ?
F5C C5B C1B . 2_655 110.(2) ?
F5D C5B C1B . 2_655 101.9(17) ?
F5C C5B C4B . . 108.(2) ?
F5D C5B C4B . . 112.0(19) ?
C1B C5B C4B 2_655 . 117.2(15) ?
F1C C1C C1C . 2_655 105.5(16) ?
F1C C1C C5C . 2_655 101.(2) ?
C1C C1C C5C 2_655 2_655 111.3(17) ?
F1C C1C C2C . . 105.(2) ?
C1C C1C C2C 2_655 . 118.(2) ?
C5C C1C C2C 2_655 . 114.(2) ?
F2E C2C F2F . . 112.3(14) ?
F2E C2C C3C . . 104.(2) ?
F2F C2C C3C . . 112.7(17) ?
F2E C2C C1C . . 107.2(17) ?
F2F C2C C1C . . 107.5(18) ?
C3C C2C C1C . . 113.1(15) ?
F3F C3C F3E . . 110.(2) ?
F3F C3C C4C . . 111.(2) ?
F3E C3C C4C . . 113.(2) ?
F3F C3C C2C . . 106.(2) ?
F3E C3C C2C . . 108.(2) ?
C4C C3C C2C . . 109.4(19) ?
F4F C4C F4E . . 94.(2) ?
F4F C4C C3C . . 115.(2) ?
F4E C4C C3C . . 103.(2) ?
F4F C4C C5C . . 123.(2) ?
F4E C4C C5C . . 107.(2) ?
C3C C4C C5C . . 111.8(18) ?
F5E C5C F5F . . 110.8(18) ?
F5E C5C C1C . 2_655 120.(2) ?
F5F C5C C1C . 2_655 111.(2) ?
F5E C5C C4C . . 106.(2) ?
F5F C5C C4C . . 96.(2) ?
C1C C5C C4C 2_655 . 110.3(17) ?
F1D C1D C2D . . 104.2(16) ?
F1D C1D C1D . 2_655 104.1(12) ?
C2D C1D C1D . 2_655 117.5(16) ?
F1D C1D C5D . 2_655 105.0(16) ?
C2D C1D C5D . 2_655 115.0(15) ?
C1D C1D C5D 2_655 2_655 109.6(14) ?
F2G C2D F2H . . 106.1(19) ?
F2G C2D C1D . . 113.8(17) ?
F2H C2D C1D . . 107.6(16) ?
F2G C2D C3D . . 107.5(17) ?
F2H C2D C3D . . 102.8(16) ?
C1D C2D C3D . . 117.8(15) ?
F3H C3D F3G . . 112.(2) ?
F3H C3D C2D . . 109.(2) ?
F3G C3D C2D . . 107.(2) ?
F3H C3D C4D . . 108.(2) ?
F3G C3D C4D . . 108.(2) ?
C2D C3D C4D . . 112.7(15) ?
F4G C4D F4H . . 112.(3) ?
F4G C4D C5D . . 110.0(19) ?
F4H C4D C5D . . 109.(2) ?
F4G C4D C3D . . 104.0(17) ?
F4H C4D C3D . . 106.(2) ?
C5D C4D C3D . . 116.0(17) ?
F5H C5D F5G . . 111.(2) ?
F5H C5D C4D . . 110.(2) ?
F5G C5D C4D . . 108.7(19) ?
F5H C5D C1D . 2_655 107.(2) ?
F5G C5D C1D . 2_655 102.7(17) ?
C4D C5D C1D . 2_655 117.5(16) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2A . . . . 170.7(9) ?
C5A C1A C2A F2A 2_655 . . . 56.3(9) ?
C1A C1A C2A F2A 2_655 . . . -74.1(10) ?
F1A C1A C2A F2B . . . . 53.2(9) ?
C5A C1A C2A F2B 2_655 . . . -61.2(7) ?
C1A C1A C2A F2B 2_655 . . . 168.4(7) ?
F1A C1A C2A C3A . . . . -65.3(8) ?
C5A C1A C2A C3A 2_655 . . . -179.7(5) ?
C1A C1A C2A C3A 2_655 . . . 49.9(7) ?
F2A C2A C3A F3A . . . . -165.3(8) ?
F2B C2A C3A F3A . . . . -49.2(10) ?
C1A C2A C3A F3A . . . . 70.6(9) ?
F2A C2A C3A F3B . . . . -48.6(10) ?
F2B C2A C3A F3B . . . . 67.5(9) ?
C1A C2A C3A F3B . . . . -172.7(6) ?
F2A C2A C3A C4A . . . . 70.3(10) ?
F2B C2A C3A C4A . . . . -173.6(8) ?
C1A C2A C3A C4A . . . . -53.8(9) ?
F3A C3A C4A F4B . . . . 160.0(8) ?
F3B C3A C4A F4B . . . . 44.5(11) ?
C2A C3A C4A F4B . . . . -74.1(10) ?
F3A C3A C4A F4A . . . . 45.5(11) ?
F3B C3A C4A F4A . . . . -70.0(10) ?
C2A C3A C4A F4A . . . . 171.4(7) ?
F3A C3A C4A C5A . . . . -74.9(10) ?
F3B C3A C4A C5A . . . . 169.6(8) ?
C2A C3A C4A C5A . . . . 51.0(10) ?
F4B C4A C5A F5B . . . . -50.5(10) ?
F4A C4A C5A F5B . . . . 66.2(10) ?
C3A C4A C5A F5B . . . . -174.2(8) ?
F4B C4A C5A F5A . . . . -166.8(9) ?
F4A C4A C5A F5A . . . . -50.0(10) ?
C3A C4A C5A F5A . . . . 69.5(10) ?
F4B C4A C5A C1A . . . 2_655 76.0(9) ?
F4A C4A C5A C1A . . . 2_655 -167.2(7) ?
C3A C4A C5A C1A . . . 2_655 -47.6(10) ?
F1B C1B C2B F2C . . . . -178.(3) ?
C5B C1B C2B F2C 2_655 . . . -61.(3) ?
C1B C1B C2B F2C 2_655 . . . 72.(2) ?
F1B C1B C2B F2D . . . . -56.(3) ?
C5B C1B C2B F2D 2_655 . . . 61.(3) ?
C1B C1B C2B F2D 2_655 . . . -166.(2) ?
F1B C1B C2B C3B . . . . 65.(3) ?
C5B C1B C2B C3B 2_655 . . . -178.2(16) ?
C1B C1B C2B C3B 2_655 . . . -45.(2) ?
F2C C2B C3B F3C . . . . 53.(3) ?
F2D C2B C3B F3C . . . . -66.(3) ?
C1B C2B C3B F3C . . . . 173.(2) ?
F2C C2B C3B F3D . . . . 167.(2) ?
F2D C2B C3B F3D . . . . 48.(3) ?
C1B C2B C3B F3D . . . . -74.(2) ?
F2C C2B C3B C4B . . . . -72.(3) ?
F2D C2B C3B C4B . . . . 169.(2) ?
C1B C2B C3B C4B . . . . 48.(3) ?
F3C C3B C4B F4D . . . . 69.(3) ?
F3D C3B C4B F4D . . . . -47.(3) ?
C2B C3B C4B F4D . . . . -167.(2) ?
F3C C3B C4B F4C . . . . -49.(3) ?
F3D C3B C4B F4C . . . . -165.(2) ?
C2B C3B C4B F4C . . . . 75.(2) ?
F3C C3B C4B C5B . . . . -167.(2) ?
F3D C3B C4B C5B . . . . 77.(3) ?
C2B C3B C4B C5B . . . . -44.(3) ?
F4D C4B C5B F5C . . . . -66.(3) ?
F4C C4B C5B F5C . . . . 47.(3) ?
C3B C4B C5B F5C . . . . 167.(2) ?
F4D C4B C5B F5D . . . . 53.(3) ?
F4C C4B C5B F5D . . . . 165.(2) ?
C3B C4B C5B F5D . . . . -74.(2) ?
F4D C4B C5B C1B . . . 2_655 170.(2) ?
F4C C4B C5B C1B . . . 2_655 -77.(2) ?
C3B C4B C5B C1B . . . 2_655 44.(3) ?
F1C C1C C2C F2E . . . . -45.(2) ?
C1C C1C C2C F2E 2_655 . . . 71.8(15) ?
C5C C1C C2C F2E 2_655 . . . -155.(2) ?
F1C C1C C2C F2F . . . . 76.(2) ?
C1C C1C C2C F2F 2_655 . . . -167.2(10) ?
C5C C1C C2C F2F 2_655 . . . -34.(2) ?
F1C C1C C2C C3C . . . . -159.(2) ?
C1C C1C C2C C3C 2_655 . . . -42.(2) ?
C5C C1C C2C C3C 2_655 . . . 91.(2) ?
F2E C2C C3C F3F . . . . 52.(2) ?
F2F C2C C3C F3F . . . . -70.(3) ?
C1C C2C C3C F3F . . . . 168.(2) ?
F2E C2C C3C F3E . . . . 168.9(18) ?
F2F C2C C3C F3E . . . . 47.(2) ?
C1C C2C C3C F3E . . . . -75.(3) ?
F2E C2C C3C C4C . . . . -68.(2) ?
F2F C2C C3C C4C . . . . 171.(2) ?
C1C C2C C3C C4C . . . . 48.(3) ?
F3F C3C C4C F4F . . . . -31.(3) ?
F3E C3C C4C F4F . . . . -155.(2) ?
C2C C3C C4C F4F . . . . 85.(3) ?
F3F C3C C4C F4E . . . . 69.(3) ?
F3E C3C C4C F4E . . . . -54.(3) ?
C2C C3C C4C F4E . . . . -175.(2) ?
F3F C3C C4C C5C . . . . -176.(2) ?
F3E C3C C4C C5C . . . . 60.(3) ?
C2C C3C C4C C5C . . . . -60.(3) ?
F4F C4C C5C F5E . . . . 149.(2) ?
F4E C4C C5C F5E . . . . 43.(3) ?
C3C C4C C5C F5E . . . . -69.(3) ?
F4F C4C C5C F5F . . . . 36.(3) ?
F4E C4C C5C F5F . . . . -71.(3) ?
C3C C4C C5C F5F . . . . 178.(2) ?
F4F C4C C5C C1C . . . 2_655 -79.(3) ?
F4E C4C C5C C1C . . . 2_655 175.(2) ?
C3C C4C C5C C1C . . . 2_655 63.(3) ?
F1D C1D C2D F2G . . . . -79.(2) ?
C1D C1D C2D F2G 2_655 . . . 166.7(16) ?
C5D C1D C2D F2G 2_655 . . . 35.(3) ?
F1D C1D C2D F2H . . . . 38.(2) ?
C1D C1D C2D F2H 2_655 . . . -76.0(15) ?
C5D C1D C2D F2H 2_655 . . . 152.8(17) ?
F1D C1D C2D C3D . . . . 154.0(18) ?
C1D C1D C2D C3D 2_655 . . . 39.5(19) ?
C5D C1D C2D C3D 2_655 . . . -92.(2) ?
F2G C2D C3D F3H . . . . 71.(3) ?
F2H C2D C3D F3H . . . . -41.(3) ?
C1D C2D C3D F3H . . . . -159.(3) ?
F2G C2D C3D F3G . . . . -51.(3) ?
F2H C2D C3D F3G . . . . -162.(2) ?
C1D C2D C3D F3G . . . . 80.(3) ?
F2G C2D C3D C4D . . . . -169.(2) ?
F2H C2D C3D C4D . . . . 79.(2) ?
C1D C2D C3D C4D . . . . -39.(2) ?
F3H C3D C4D F4G . . . . -75.(3) ?
F3G C3D C4D F4G . . . . 46.(3) ?
C2D C3D C4D F4G . . . . 164.(2) ?
F3H C3D C4D F4H . . . . 43.(3) ?
F3G C3D C4D F4H . . . . 164.(3) ?
C2D C3D C4D F4H . . . . -78.(3) ?
F3H C3D C4D C5D . . . . 164.(3) ?
F3G C3D C4D C5D . . . . -75.(3) ?
C2D C3D C4D C5D . . . . 43.(3) ?
F4G C4D C5D F5H . . . . -43.(3) ?
F4H C4D C5D F5H . . . . -166.(3) ?
C3D C4D C5D F5H . . . . 74.(3) ?
F4G C4D C5D F5G . . . . 78.(3) ?
F4H C4D C5D F5G . . . . -45.(3) ?
C3D C4D C5D F5G . . . . -164.(2) ?
F4G C4D C5D C1D . . . 2_655 -166.(2) ?
F4H C4D C5D C1D . . . 2_655 71.(3) ?
C3D C4D C5D C1D . . . 2_655 -48.(3) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_120K_cd_mI
_database_code_depnum_ccdc_archive 'CCDC 2305800'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in monclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9467(12)
_cell_length_b                   8.2518(9)
_cell_length_c                   17.853(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.341(3)
_cell_angle_gamma                90
_cell_volume                     1725.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5822
_cell_measurement_theta_min      2.7290
_cell_measurement_theta_max      25.3735
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            9835
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1499
_reflns_number_gt                1380
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1448
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_refine_ls_number_reflns         1499
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+5.0398P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65564(19) 0.3635(3) 0.57836(13) 0.0225(5) Uani d . . . 1 . .
H H1 0.6447 0.3461 0.522 0.027 Uiso calc U . R 1 . .
C C2 0.7335(2) 0.2275(4) 0.61717(15) 0.0344(7) Uani d . . . 1 . .
H H2A 0.8074 0.2322 0.6001 0.041 Uiso calc U . R 1 . .
H H2B 0.7487 0.2439 0.6732 0.041 Uiso calc U . R 1 . .
C C3 0.6799(3) 0.0614(4) 0.59846(18) 0.0435(8) Uani d . . . 1 . .
H H3A 0.7308 -0.0228 0.6262 0.052 Uiso calc U . R 1 . .
H H3B 0.6715 0.0405 0.543 0.052 Uiso calc U . R 1 . .
C C4 0.5631(3) 0.0505(3) 0.62074(17) 0.0406(7) Uani d . . . 1 . .
H H4A 0.5279 -0.0557 0.6047 0.049 Uiso calc U . R 1 . .
H H4B 0.5723 0.0588 0.6769 0.049 Uiso calc U . R 1 . .
C C5 0.4858(2) 0.1851(3) 0.58325(15) 0.0336(6) Uani d . . . 1 . .
H H5A 0.4127 0.1797 0.6013 0.04 Uiso calc U . R 1 . .
H H5B 0.4689 0.1673 0.5273 0.04 Uiso calc U . R 1 . .
C C6 0.53688(18) 0.3538(3) 0.59968(13) 0.0216(5) Uani d . . . 1 . .
H H6 0.4862 0.4309 0.5655 0.026 Uiso calc U . R 1 . .
C C7 0.54010(19) 0.4093(3) 0.68181(13) 0.0243(5) Uani d . . . 1 . .
H H7A 0.4617 0.408 0.6922 0.029 Uiso calc U . R 1 . .
H H7B 0.5869 0.3326 0.7175 0.029 Uiso calc U . R 1 . .
C C8 0.5898(2) 0.5797(3) 0.69598(16) 0.0351(7) Uani d . . . 1 . .
H H8A 0.5939 0.6096 0.7501 0.042 Uiso calc U . R 1 . .
H H8B 0.5393 0.6584 0.6638 0.042 Uiso calc U . R 1 . .
C C9 0.7093(2) 0.5874(4) 0.67723(16) 0.0381(7) Uani d . . . 1 . .
H H9A 0.7384 0.6998 0.6839 0.046 Uiso calc U . R 1 . .
H H9B 0.7617 0.5169 0.713 0.046 Uiso calc U . R 1 . .
C C10 0.7070(2) 0.5324(3) 0.59526(14) 0.0301(6) Uani d . . . 1 . .
H H10A 0.7859 0.5325 0.5858 0.036 Uiso calc U . R 1 . .
H H10B 0.662 0.6111 0.5597 0.036 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.529(3) ?
C1 C2 . 1.534(3) ?
C1 C6 . 1.542(3) ?
C1 H1 . 1.0 ?
C2 C3 . 1.522(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.527(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.513(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.525(4) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.529(3) ?
C6 H6 . 1.0 ?
C7 C8 . 1.528(4) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.530(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.527(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.2(2) ?
C10 C1 C6 . . 110.6(2) ?
C2 C1 C6 . . 110.89(19) ?
C10 C1 H1 . . 107.3 ?
C2 C1 H1 . . 107.3 ?
C6 C1 H1 . . 107.3 ?
C3 C2 C1 . . 111.6(2) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 111.3(2) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.6(2) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.5(2) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C5 C6 C7 . . 113.06(19) ?
C5 C6 C1 . . 110.7(2) ?
C7 C6 C1 . . 111.73(18) ?
C5 C6 H6 . . 107.0 ?
C7 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.7(2) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 107.9 ?
C7 C8 C9 . . 110.5(2) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.8(2) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
C9 C10 C1 . . 113.0(2) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.6(2) ?
C6 C1 C2 C3 . . . . 55.5(3) ?
C1 C2 C3 C4 . . . . -56.6(3) ?
C2 C3 C4 C5 . . . . 55.3(3) ?
C3 C4 C5 C6 . . . . -54.8(3) ?
C4 C5 C6 C7 . . . . -72.2(3) ?
C4 C5 C6 C1 . . . . 54.0(3) ?
C10 C1 C6 C5 . . . . -179.7(2) ?
C2 C1 C6 C5 . . . . -53.3(3) ?
C10 C1 C6 C7 . . . . -52.8(3) ?
C2 C1 C6 C7 . . . . 73.6(3) ?
C5 C6 C7 C8 . . . . -179.0(2) ?
C1 C6 C7 C8 . . . . 55.3(3) ?
C6 C7 C8 C9 . . . . -56.6(3) ?
C7 C8 C9 C10 . . . . 56.0(3) ?
C8 C9 C10 C1 . . . . -55.4(3) ?
C2 C1 C10 C9 . . . . -71.8(3) ?
C6 C1 C10 C9 . . . . 53.3(3) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_120K_cd_aP
_database_code_depnum_ccdc_archive 'CCDC 2305799'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2665(7)
_cell_length_b                   10.5488(7)
_cell_length_c                   11.9705(10)
_cell_angle_alpha                113.550(2)
_cell_angle_beta                 90.196(3)
_cell_angle_gamma                112.709(2)
_cell_volume                     867.25(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5885
_cell_measurement_theta_min      2.7188
_cell_measurement_theta_max      25.3527
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10299
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'

_reflns_number_total             2831
_reflns_number_gt                2546
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1009
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_number_reflns         2831
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.3539P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7492(3) 0.2000(2) 0.56190(18) 0.0239(5) Uani d . . . 1 . .
H H1A 0.6416 0.1303 0.5799 0.029 Uiso calc U . R 1 . .
C C2A 0.7707(3) 0.3629(2) 0.64109(18) 0.0272(5) Uani d . . . 1 . .
H H2A1 0.786 0.3841 0.7298 0.033 Uiso calc U . R 1 . .
H H2A2 0.8796 0.4358 0.6288 0.033 Uiso calc U . R 1 . .
C C3A 0.6096(3) 0.3874(3) 0.6080(2) 0.0344(6) Uani d . . . 1 . .
H H3A1 0.5027 0.3224 0.6286 0.041 Uiso calc U . R 1 . .
H H3A2 0.6316 0.4952 0.658 0.041 Uiso calc U . R 1 . .
C C4A 0.5747(3) 0.3484(3) 0.47007(19) 0.0352(5) Uani d . . . 1 . .
H H4A1 0.6752 0.4217 0.4515 0.042 Uiso calc U . R 1 . .
H H4A2 0.4647 0.3577 0.45 0.042 Uiso calc U . R 1 . .
C C5A 0.5540(3) 0.1862(3) 0.3898(2) 0.0289(5) Uani d . . . 1 . .
H H5A1 0.5415 0.1675 0.3016 0.035 Uiso calc U . R 1 . .
H H5A2 0.4429 0.1129 0.3997 0.035 Uiso calc U . R 1 . .
C C6A 0.7115(3) 0.1560(2) 0.42209(18) 0.0242(5) Uani d . . . 1 . .
H H6A 0.6758 0.0437 0.3767 0.029 Uiso calc U . R 1 . .
C C7A 0.8801(3) 0.2359(3) 0.38037(19) 0.0347(6) Uani d . . . 1 . .
H H7A1 0.8544 0.201 0.2896 0.042 Uiso calc U . R 1 . .
H H7A2 0.9159 0.3473 0.421 0.042 Uiso calc U . R 1 . .
C C8A 1.0334(3) 0.2028(3) 0.4126(2) 0.0475(7) Uani d . . . 1 . .
H H8A1 1.1416 0.26 0.3879 0.057 Uiso calc U . R 1 . .
H H8A2 1.0023 0.0926 0.3654 0.057 Uiso calc U . R 1 . .
C C9A 1.0731(3) 0.2481(3) 0.5517(2) 0.0433(6) Uani d . . . 1 . .
H H9A1 1.1675 0.2189 0.5688 0.052 Uiso calc U . R 1 . .
H H9A2 1.1174 0.3601 0.5986 0.052 Uiso calc U . R 1 . .
C C10A 0.9072(3) 0.1703(3) 0.59425(19) 0.0341(5) Uani d . . . 1 . .
H H10A 0.9343 0.207 0.6852 0.041 Uiso calc U . R 1 . .
H H10B 0.8726 0.059 0.5551 0.041 Uiso calc U . R 1 . .
C C1B 0.5429(3) 0.8009(2) 0.93670(18) 0.0225(4) Uani d . . . 1 . .
H H1B 0.4951 0.868 0.9223 0.027 Uiso calc U . R 1 . .
C C2B 0.4100(3) 0.6355(2) 0.85729(18) 0.0259(5) Uani d . . . 1 . .
H H2B1 0.3971 0.6157 0.7689 0.031 Uiso calc U . R 1 . .
H H2B2 0.4562 0.5657 0.8664 0.031 Uiso calc U . R 1 . .
C C3B 0.2286(3) 0.6037(3) 0.89585(19) 0.0336(5) Uani d . . . 1 . .
H H3B1 0.1467 0.495 0.846 0.04 Uiso calc U . R 1 . .
H H3B2 0.1773 0.6665 0.8793 0.04 Uiso calc U . R 1 . .
C C4B 0.2448(3) 0.6400(3) 1.03351(18) 0.0316(5) Uani d . . . 1 . .
H H4B1 0.2845 0.5698 1.0484 0.038 Uiso calc U . R 1 . .
H H4B2 0.1264 0.6236 1.0574 0.038 Uiso calc U . R 1 . .
C C5B 0.3779(3) 0.8049(3) 1.11363(19) 0.0289(5) Uani d . . . 1 . .
H H5B1 0.3306 0.8747 1.106 0.035 Uiso calc U . R 1 . .
H H5B2 0.3907 0.8229 1.2016 0.035 Uiso calc U . R 1 . .
C C6B 0.5603(3) 0.8412(2) 1.07658(18) 0.0239(5) Uani d . . . 1 . .
H H6B 0.6313 0.9541 1.1223 0.029 Uiso calc U . R 1 . .
C C7B 0.6654(3) 0.7663(3) 1.11332(18) 0.0290(5) Uani d . . . 1 . .
H H7B1 0.6805 0.8 1.2041 0.035 Uiso calc U . R 1 . .
H H7B2 0.5963 0.6541 1.0725 0.035 Uiso calc U . R 1 . .
C C8B 0.8476(3) 0.8072(3) 1.0766(2) 0.0358(6) Uani d . . . 1 . .
H H8B1 0.9081 0.7529 1.0977 0.043 Uiso calc U . R 1 . .
H H8B2 0.9214 0.9182 1.1239 0.043 Uiso calc U . R 1 . .
C C9B 0.8311(3) 0.7643(3) 0.93775(19) 0.0336(5) Uani d . . . 1 . .
H H9B1 0.7699 0.6519 0.8905 0.04 Uiso calc U . R 1 . .
H H9B2 0.9518 0.7989 0.9173 0.04 Uiso calc U . R 1 . .
C C10B 0.7261(3) 0.8371(3) 0.89959(19) 0.0290(5) Uani d . . . 1 . .
H H10C 0.7965 0.9492 0.9383 0.035 Uiso calc U . R 1 . .
H H10D 0.7104 0.801 0.8085 0.035 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.531(3) ?
C1A C10A . 1.537(3) ?
C1A C6A . 1.542(3) ?
C1A H1A . 1.0 ?
C2A C3A . 1.530(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.530(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.530(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.537(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.529(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.524(4) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.532(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.511(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1B C10B . 1.526(3) ?
C1B C2B . 1.531(3) ?
C1B C6B . 1.545(3) ?
C1B H1B . 1.0 ?
C2B C3B . 1.522(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.528(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.529(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.521(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.541(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.517(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.528(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.532(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.44(18) ?
C2A C1A C6A . . 111.70(17) ?
C10A C1A C6A . . 110.86(17) ?
C2A C1A H1A . . 106.8 ?
C10A C1A H1A . . 106.8 ?
C6A C1A H1A . . 106.8 ?
C3A C2A C1A . . 111.99(19) ?
C3A C2A H2A1 . . 109.2 ?
C1A C2A H2A1 . . 109.2 ?
C3A C2A H2A2 . . 109.2 ?
C1A C2A H2A2 . . 109.2 ?
H2A1 C2A H2A2 . . 107.9 ?
C4A C3A C2A . . 111.22(19) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 110.89(18) ?
C3A C4A H4A1 . . 109.5 ?
C5A C4A H4A1 . . 109.5 ?
C3A C4A H4A2 . . 109.5 ?
C5A C4A H4A2 . . 109.5 ?
H4A1 C4A H4A2 . . 108.1 ?
C4A C5A C6A . . 113.44(19) ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.7 ?
C7A C6A C5A . . 112.75(18) ?
C7A C6A C1A . . 110.87(17) ?
C5A C6A C1A . . 110.88(17) ?
C7A C6A H6A . . 107.4 ?
C5A C6A H6A . . 107.4 ?
C1A C6A H6A . . 107.4 ?
C8A C7A C6A . . 111.6(2) ?
C8A C7A H7A1 . . 109.3 ?
C6A C7A H7A1 . . 109.3 ?
C8A C7A H7A2 . . 109.3 ?
C6A C7A H7A2 . . 109.3 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 111.4(2) ?
C7A C8A H8A1 . . 109.3 ?
C9A C8A H8A1 . . 109.3 ?
C7A C8A H8A2 . . 109.3 ?
C9A C8A H8A2 . . 109.3 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.72(18) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 112.73(18) ?
C9A C10A H10A . . 109.0 ?
C1A C10A H10A . . 109.0 ?
C9A C10A H10B . . 109.0 ?
C1A C10A H10B . . 109.0 ?
H10A C10A H10B . . 107.8 ?
C10B C1B C2B . . 112.30(18) ?
C10B C1B C6B . . 110.39(16) ?
C2B C1B C6B . . 111.79(16) ?
C10B C1B H1B . . 107.4 ?
C2B C1B H1B . . 107.4 ?
C6B C1B H1B . . 107.4 ?
C3B C2B C1B . . 110.95(18) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.89(18) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.1 ?
C3B C4B C5B . . 111.14(17) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.32(18) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.9 ?
C5B C6B C7B . . 113.53(16) ?
C5B C6B C1B . . 110.44(16) ?
C7B C6B C1B . . 111.58(17) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.90(17) ?
C8B C7B H7B1 . . 109.2 ?
C6B C7B H7B1 . . 109.2 ?
C8B C7B H7B2 . . 109.2 ?
C6B C7B H7B2 . . 109.2 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 111.05(18) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C8B C9B C10B . . 111.01(19) ?
C8B C9B H9B1 . . 109.4 ?
C10B C9B H9B1 . . 109.4 ?
C8B C9B H9B2 . . 109.4 ?
C10B C9B H9B2 . . 109.4 ?
H9B1 C9B H9B2 . . 108.0 ?
C1B C10B C9B . . 113.52(16) ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10D . . 108.9 ?
C9B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.96(17) ?
C6A C1A C2A C3A . . . . 54.9(2) ?
C1A C2A C3A C4A . . . . -56.1(2) ?
C2A C3A C4A C5A . . . . 54.8(3) ?
C3A C4A C5A C6A . . . . -54.0(3) ?
C4A C5A C6A C7A . . . . -72.4(2) ?
C4A C5A C6A C1A . . . . 52.6(2) ?
C2A C1A C6A C7A . . . . 73.8(2) ?
C10A C1A C6A C7A . . . . -53.8(2) ?
C2A C1A C6A C5A . . . . -52.2(2) ?
C10A C1A C6A C5A . . . . -179.82(18) ?
C5A C6A C7A C8A . . . . -179.5(2) ?
C1A C6A C7A C8A . . . . 55.5(3) ?
C6A C7A C8A C9A . . . . -56.4(3) ?
C7A C8A C9A C10A . . . . 55.4(3) ?
C8A C9A C10A C1A . . . . -54.8(3) ?
C2A C1A C10A C9A . . . . -72.3(2) ?
C6A C1A C10A C9A . . . . 54.3(2) ?
C10B C1B C2B C3B . . . . -179.48(16) ?
C6B C1B C2B C3B . . . . 55.8(2) ?
C1B C2B C3B C4B . . . . -56.5(2) ?
C2B C3B C4B C5B . . . . 56.1(3) ?
C3B C4B C5B C6B . . . . -55.5(2) ?
C4B C5B C6B C7B . . . . -72.3(2) ?
C4B C5B C6B C1B . . . . 53.9(2) ?
C10B C1B C6B C5B . . . . -179.88(18) ?
C2B C1B C6B C5B . . . . -54.1(2) ?
C10B C1B C6B C7B . . . . -52.6(2) ?
C2B C1B C6B C7B . . . . 73.2(2) ?
C5B C6B C7B C8B . . . . -179.1(2) ?
C1B C6B C7B C8B . . . . 55.3(2) ?
C6B C7B C8B C9B . . . . -56.2(3) ?
C7B C8B C9B C10B . . . . 55.0(3) ?
C2B C1B C10B C9B . . . . -72.5(2) ?
C6B C1B C10B C9B . . . . 53.0(2) ?
C8B C9B C10B C1B . . . . -54.5(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ct_pFDec_k230K_230K
_database_code_depnum_ccdc_archive 'CCDC 2305788'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_ct_pFDec_k230K_230K 
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.72 Note
RESPONSE: Structure is severely disordered and additional parameters are required to model alternative positions of the molecule. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        
'trans-Perfluorodecalin (disordered, crystallized from cis-trans mixture)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 F18'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.10

_chemical_melting_point          281

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0143(18)
_cell_length_b                   7.3233(19)
_cell_length_c                   9.274(2)
_cell_angle_alpha                111.955(9)
_cell_angle_beta                 90.006(9)
_cell_angle_gamma                113.796(8)
_cell_volume                     341.11(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2150
_cell_measurement_theta_min      3.3313
_cell_measurement_theta_max      25.1922
_cell_measurement_temperature    230.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222

_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      230.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            3698
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.912
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          'Refined as a 2-component inversion twin.'

_reflns_number_total             1079
_reflns_number_gt                835
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2282
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         1079
_refine_ls_number_parameters     255
_refine_ls_number_restraints     121
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+0.6273P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.484(4) 0.397(2) 0.5174(17) 0.073(5) Uani d U P D 0.758(10) A 1
C C2A 0.2826(19) 0.1891(16) 0.3860(14) 0.069(3) Uani d . P D 0.758(10) A 1
C C3A 0.360(5) 0.1535(17) 0.2210(13) 0.088(6) Uani d . P D 0.758(10) A 1
C C4A 0.406(4) 0.356(2) 0.1841(14) 0.082(5) Uani d U P D 0.758(10) A 1
C C5A 0.608(2) 0.5651(17) 0.3177(14) 0.069(3) Uani d . P D 0.758(10) A 1
F F1A 0.6937(11) 0.3671(11) 0.5249(8) 0.075(2) Uani d . P D 0.758(10) A 1
F F2A 0.272(4) 0.015(2) 0.409(2) 0.104(6) Uani d . P D 0.758(10) A 1
F F2B 0.0626(12) 0.1899(14) 0.3742(13) 0.111(3) Uani d . P D 0.758(10) A 1
F F3A 0.183(2) -0.0218(12) 0.1120(9) 0.105(3) Uani d . P D 0.758(10) A 1
F F3B 0.5652(18) 0.1112(14) 0.2181(11) 0.096(3) Uani d . P D 0.758(10) A 1
F F4A 0.2121(19) 0.3781(15) 0.1619(11) 0.113(3) Uani d U P D 0.758(10) A 1
F F4B 0.527(3) 0.327(2) 0.0584(13) 0.127(4) Uani d U P D 0.758(10) A 1
F F5A 0.8190(15) 0.5575(16) 0.3203(16) 0.114(3) Uani d . P D 0.758(10) A 1
F F5B 0.596(4) 0.735(2) 0.287(2) 0.113(7) Uani d . P D 0.758(10) A 1
C C1B 0.415(10) 0.405(4) 0.522(5) 0.078(12) Uani d U P D 0.242(10) A 2
C C2B 0.409(6) 0.186(6) 0.398(4) 0.090(14) Uani d U P D 0.242(10) A 2
C C3B 0.304(8) 0.160(7) 0.236(5) 0.12(4) Uani d U P D 0.242(10) A 2
C C4B 0.478(9) 0.354(5) 0.197(4) 0.089(13) Uani d U P D 0.242(10) A 2
C C5B 0.469(6) 0.562(5) 0.306(5) 0.083(13) Uani d U P D 0.242(10) A 2
F F1B 0.173(5) 0.379(4) 0.535(4) 0.099(9) Uani d . P D 0.242(10) A 2
F F2C 0.255(7) 0.019(7) 0.433(6) 0.068(11) Uani d U P D 0.242(10) A 2
F F2D 0.626(6) 0.186(6) 0.382(5) 0.155(14) Uani d U P D 0.242(10) A 2
F F3C 0.068(7) 0.103(7) 0.214(5) 0.155(14) Uani d U P D 0.242(10) A 2
F F3D 0.373(9) -0.001(7) 0.142(6) 0.159(17) Uani d U P D 0.242(10) A 2
F F4C 0.682(8) 0.362(6) 0.166(5) 0.171(19) Uani d . P D 0.242(10) A 2
F F4D 0.358(8) 0.291(6) 0.051(3) 0.114(9) Uani d U P D 0.242(10) A 2
F F5C 0.260(6) 0.572(5) 0.317(5) 0.153(14) Uani d U P D 0.242(10) A 2
F F5D 0.654(7) 0.728(5) 0.276(5) 0.061(9) Uani d U P D 0.242(10) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.37(3) ?
C1A C2A . 1.546(18) ?
C1A C5A 2_666 1.59(2) ?
C1A C1A 2_666 1.60(3) ?
C2A F2B . 1.330(12) ?
C2A F2A . 1.347(17) ?
C2A C3A . 1.56(2) ?
C3A F3A . 1.314(16) ?
C3A F3B . 1.39(3) ?
C3A C4A . 1.562(17) ?
C4A F4A . 1.27(2) ?
C4A F4B . 1.369(18) ?
C4A C5A . 1.560(16) ?
C5A F5A . 1.296(14) ?
C5A F5B . 1.408(18) ?
C5A C1A 2_666 1.59(2) ?
C1B F1B . 1.40(5) ?
C1B C1B 2_666 1.55(2) ?
C1B C2B . 1.57(3) ?
C1B C5B 2_666 1.63(7) ?
C2B F2D . 1.31(3) ?
C2B F2C . 1.36(3) ?
C2B C3B . 1.55(4) ?
C3B F3C . 1.30(4) ?
C3B F3D . 1.39(4) ?
C3B C4B . 1.56(4) ?
C4B F4C . 1.25(4) ?
C4B F4D . 1.35(4) ?
C4B C5B . 1.50(3) ?
C5B F5C . 1.29(3) ?
C5B F5D . 1.40(3) ?
C5B C1B 2_666 1.63(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C2A . . 108.6(12) ?
F1A C1A C5A . 2_666 109.4(13) ?
C2A C1A C5A . 2_666 109.7(11) ?
F1A C1A C1A . 2_666 114.9(17) ?
C2A C1A C1A . 2_666 108.4(18) ?
C5A C1A C1A 2_666 2_666 105.9(16) ?
F2B C2A F2A . . 112.3(13) ?
F2B C2A C1A . . 114.6(12) ?
F2A C2A C1A . . 107.6(13) ?
F2B C2A C3A . . 106.7(13) ?
F2A C2A C3A . . 103.9(12) ?
C1A C2A C3A . . 111.1(11) ?
F3A C3A F3B . . 106.2(13) ?
F3A C3A C2A . . 109.5(17) ?
F3B C3A C2A . . 109.0(10) ?
F3A C3A C4A . . 109.3(11) ?
F3B C3A C4A . . 112.7(18) ?
C2A C3A C4A . . 110.0(12) ?
F4A C4A F4B . . 115.0(14) ?
F4A C4A C5A . . 111.9(13) ?
F4B C4A C5A . . 102.6(14) ?
F4A C4A C3A . . 114.0(16) ?
F4B C4A C3A . . 103.4(15) ?
C5A C4A C3A . . 109.1(11) ?
F5A C5A F5B . . 116.8(13) ?
F5A C5A C4A . . 111.5(12) ?
F5B C5A C4A . . 102.9(13) ?
F5A C5A C1A . 2_666 113.0(12) ?
F5B C5A C1A . 2_666 101.7(12) ?
C4A C5A C1A . 2_666 110.1(11) ?
F1B C1B C1B . 2_666 117.(6) ?
F1B C1B C2B . . 109.(3) ?
C1B C1B C2B 2_666 . 108.(4) ?
F1B C1B C5B . 2_666 105.(3) ?
C1B C1B C5B 2_666 2_666 110.(5) ?
C2B C1B C5B . 2_666 107.(3) ?
F2D C2B F2C . . 112.(3) ?
F2D C2B C3B . . 105.(3) ?
F2C C2B C3B . . 110.(3) ?
F2D C2B C1B . . 115.(3) ?
F2C C2B C1B . . 108.(3) ?
C3B C2B C1B . . 106.(3) ?
F3C C3B F3D . . 115.(4) ?
F3C C3B C2B . . 114.(3) ?
F3D C3B C2B . . 97.(3) ?
F3C C3B C4B . . 118.(3) ?
F3D C3B C4B . . 100.(3) ?
C2B C3B C4B . . 110.(3) ?
F4C C4B F4D . . 100.(4) ?
F4C C4B C5B . . 118.(3) ?
F4D C4B C5B . . 109.(3) ?
F4C C4B C3B . . 117.(3) ?
F4D C4B C3B . . 99.(3) ?
C5B C4B C3B . . 110.(3) ?
F5C C5B F5D . . 116.(3) ?
F5C C5B C4B . . 120.(4) ?
F5D C5B C4B . . 105.(3) ?
F5C C5B C1B . 2_666 108.(3) ?
F5D C5B C1B . 2_666 103.(3) ?
C4B C5B C1B . 2_666 102.(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2B . . . . 175.2(9) ?
C5A C1A C2A F2B 2_666 . . . 55.8(16) ?
C1A C1A C2A F2B 2_666 . . . -59.(2) ?
F1A C1A C2A F2A . . . . 49.5(15) ?
C5A C1A C2A F2A 2_666 . . . -70.0(18) ?
C1A C1A C2A F2A 2_666 . . . 174.9(19) ?
F1A C1A C2A C3A . . . . -63.7(14) ?
C5A C1A C2A C3A 2_666 . . . 176.9(13) ?
C1A C1A C2A C3A 2_666 . . . 62.(2) ?
F2B C2A C3A F3A . . . . -53.3(15) ?
F2A C2A C3A F3A . . . . 65.6(19) ?
C1A C2A C3A F3A . . . . -178.9(14) ?
F2B C2A C3A F3B . . . . -169.1(10) ?
F2A C2A C3A F3B . . . . -50.3(15) ?
C1A C2A C3A F3B . . . . 65.2(14) ?
F2B C2A C3A C4A . . . . 66.8(17) ?
F2A C2A C3A C4A . . . . -174.3(17) ?
C1A C2A C3A C4A . . . . -59.(2) ?
F3A C3A C4A F4A . . . . 52.(2) ?
F3B C3A C4A F4A . . . . 169.6(9) ?
C2A C3A C4A F4A . . . . -68.5(16) ?
F3A C3A C4A F4B . . . . -74.(2) ?
F3B C3A C4A F4B . . . . 44.1(15) ?
C2A C3A C4A F4B . . . . 166.0(16) ?
F3A C3A C4A C5A . . . . 177.6(17) ?
F3B C3A C4A C5A . . . . -64.5(15) ?
C2A C3A C4A C5A . . . . 57.(2) ?
F4A C4A C5A F5A . . . . -168.2(11) ?
F4B C4A C5A F5A . . . . -44.3(15) ?
C3A C4A C5A F5A . . . . 64.8(18) ?
F4A C4A C5A F5B . . . . -42.2(16) ?
F4B C4A C5A F5B . . . . 81.6(18) ?
C3A C4A C5A F5B . . . . -169.2(17) ?
F4A C4A C5A C1A . . . 2_666 65.6(15) ?
F4B C4A C5A C1A . . . 2_666 -170.6(14) ?
C3A C4A C5A C1A . . . 2_666 -61.5(19) ?
F1B C1B C2B F2D . . . . -176.(3) ?
C1B C1B C2B F2D 2_666 . . . 55.(7) ?
C5B C1B C2B F2D 2_666 . . . -64.(4) ?
F1B C1B C2B F2C . . . . -49.(4) ?
C1B C1B C2B F2C 2_666 . . . -178.(6) ?
C5B C1B C2B F2C 2_666 . . . 63.(4) ?
F1B C1B C2B C3B . . . . 69.(3) ?
C1B C1B C2B C3B 2_666 . . . -60.(6) ?
C5B C1B C2B C3B 2_666 . . . -179.(3) ?
F2D C2B C3B F3C . . . . 164.(4) ?
F2C C2B C3B F3C . . . . 43.(5) ?
C1B C2B C3B F3C . . . . -74.(4) ?
F2D C2B C3B F3D . . . . 43.(4) ?
F2C C2B C3B F3D . . . . -78.(4) ?
C1B C2B C3B F3D . . . . 165.(3) ?
F2D C2B C3B C4B . . . . -61.(4) ?
F2C C2B C3B C4B . . . . 179.(3) ?
C1B C2B C3B C4B . . . . 62.(4) ?
F3C C3B C4B F4C . . . . -156.(5) ?
F3D C3B C4B F4C . . . . -31.(5) ?
C2B C3B C4B F4C . . . . 71.(4) ?
F3C C3B C4B F4D . . . . -50.(5) ?
F3D C3B C4B F4D . . . . 75.(4) ?
C2B C3B C4B F4D . . . . 177.(4) ?
F3C C3B C4B C5B . . . . 65.(6) ?
F3D C3B C4B C5B . . . . -170.(4) ?
C2B C3B C4B C5B . . . . -69.(4) ?
F4C C4B C5B F5C . . . . 166.(4) ?
F4D C4B C5B F5C . . . . 53.(5) ?
C3B C4B C5B F5C . . . . -55.(5) ?
F4C C4B C5B F5D . . . . 33.(5) ?
F4D C4B C5B F5D . . . . -80.(4) ?
C3B C4B C5B F5D . . . . 172.(3) ?
F4C C4B C5B C1B . . . 2_666 -74.(4) ?
F4D C4B C5B C1B . . . 2_666 173.(3) ?
C3B C4B C5B C1B . . . 2_666 65.(4) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_110K_cd_aP
_database_code_depnum_ccdc_archive 'CCDC 2305795'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2634(9)
_cell_length_b                   10.5357(9)
_cell_length_c                   11.9616(12)
_cell_angle_alpha                113.547(3)
_cell_angle_beta                 90.218(3)
_cell_angle_gamma                112.694(3)
_cell_volume                     865.27(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5942
_cell_measurement_theta_min      2.7197
_cell_measurement_theta_max      25.3509
_cell_measurement_temperature    110.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      110.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10205
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'

_reflns_number_total             2818
_reflns_number_gt                2514
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1028
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_number_reflns         2818
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+0.3370P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7497(3) 0.2000(2) 0.56179(17) 0.0231(4) Uani d . . . 1 . .
H H1A 0.6424 0.1301 0.5799 0.028 Uiso calc U . R 1 . .
C C2A 0.7709(3) 0.3633(2) 0.64113(18) 0.0256(5) Uani d . . . 1 . .
H H2A1 0.7871 0.3849 0.7299 0.031 Uiso calc U . R 1 . .
H H2A2 0.8793 0.4364 0.6284 0.031 Uiso calc U . R 1 . .
C C3A 0.6087(3) 0.3868(3) 0.60818(19) 0.0327(5) Uani d . . . 1 . .
H H3A1 0.5023 0.3212 0.6288 0.039 Uiso calc U . R 1 . .
H H3A2 0.6299 0.4945 0.6583 0.039 Uiso calc U . R 1 . .
C C4A 0.5733(3) 0.3478(2) 0.47015(18) 0.0326(5) Uani d . . . 1 . .
H H4A1 0.6737 0.4213 0.4516 0.039 Uiso calc U . R 1 . .
H H4A2 0.4631 0.357 0.4503 0.039 Uiso calc U . R 1 . .
C C5A 0.5526(3) 0.1853(3) 0.38947(19) 0.0272(5) Uani d . . . 1 . .
H H5A1 0.5397 0.1666 0.3013 0.033 Uiso calc U . R 1 . .
H H5A2 0.442 0.1118 0.3995 0.033 Uiso calc U . R 1 . .
C C6A 0.7113(3) 0.1560(2) 0.42182(17) 0.0230(4) Uani d . . . 1 . .
H H6A 0.6763 0.0437 0.3763 0.028 Uiso calc U . R 1 . .
C C7A 0.8790(3) 0.2365(3) 0.37988(18) 0.0324(5) Uani d . . . 1 . .
H H7A1 0.9144 0.3481 0.4207 0.039 Uiso calc U . R 1 . .
H H7A2 0.8529 0.2017 0.2891 0.039 Uiso calc U . R 1 . .
C C8A 1.0336(3) 0.2038(3) 0.4119(2) 0.0438(6) Uani d . . . 1 . .
H H8A1 1.1415 0.2614 0.3871 0.053 Uiso calc U . R 1 . .
H H8A2 1.0029 0.0936 0.3645 0.053 Uiso calc U . R 1 . .
C C9A 1.0739(3) 0.2488(3) 0.5510(2) 0.0406(6) Uani d . . . 1 . .
H H9A1 1.1686 0.2197 0.5678 0.049 Uiso calc U . R 1 . .
H H9A2 1.1181 0.3609 0.5981 0.049 Uiso calc U . R 1 . .
C C10A 0.9085(3) 0.1706(3) 0.59373(18) 0.0321(5) Uani d . . . 1 . .
H H10A 0.9361 0.2073 0.6847 0.039 Uiso calc U . R 1 . .
H H10B 0.8743 0.0592 0.5544 0.039 Uiso calc U . R 1 . .
C C1B 0.5428(3) 0.8012(2) 0.93667(17) 0.0202(4) Uani d . . . 1 . .
H H1B 0.4945 0.8683 0.9226 0.024 Uiso calc U . R 1 . .
C C2B 0.4101(3) 0.6356(2) 0.85707(17) 0.0240(4) Uani d . . . 1 . .
H H2B1 0.3968 0.6162 0.7687 0.029 Uiso calc U . R 1 . .
H H2B2 0.4568 0.5658 0.8658 0.029 Uiso calc U . R 1 . .
C C3B 0.2287(3) 0.6029(2) 0.89579(18) 0.0301(5) Uani d . . . 1 . .
H H3B1 0.1474 0.4939 0.8459 0.036 Uiso calc U . R 1 . .
H H3B2 0.1766 0.6653 0.8792 0.036 Uiso calc U . R 1 . .
C C4B 0.2453(3) 0.6393(2) 1.03367(17) 0.0295(5) Uani d . . . 1 . .
H H4B1 0.1269 0.6228 1.0576 0.035 Uiso calc U . R 1 . .
H H4B2 0.2853 0.5692 1.0485 0.035 Uiso calc U . R 1 . .
C C5B 0.3781(3) 0.8042(2) 1.11385(18) 0.0264(5) Uani d . . . 1 . .
H H5B1 0.3305 0.8741 1.1065 0.032 Uiso calc U . R 1 . .
H H5B2 0.3913 0.8221 1.2018 0.032 Uiso calc U . R 1 . .
C C6B 0.5607(3) 0.8412(2) 1.07662(17) 0.0220(4) Uani d . . . 1 . .
H H6B 0.6313 0.9542 1.1225 0.026 Uiso calc U . R 1 . .
C C7B 0.6667(3) 0.7665(3) 1.11311(18) 0.0264(5) Uani d . . . 1 . .
H H7B1 0.6821 0.8001 1.204 0.032 Uiso calc U . R 1 . .
H H7B2 0.5978 0.6541 1.0722 0.032 Uiso calc U . R 1 . .
C C8B 0.8487(3) 0.8077(3) 1.0762(2) 0.0323(5) Uani d . . . 1 . .
H H8B1 0.9095 0.7532 1.097 0.039 Uiso calc U . R 1 . .
H H8B2 0.9226 0.9188 1.1236 0.039 Uiso calc U . R 1 . .
C C9B 0.8312(3) 0.7648(3) 0.93717(18) 0.0301(5) Uani d . . . 1 . .
H H9B1 0.7699 0.6523 0.8898 0.036 Uiso calc U . R 1 . .
H H9B2 0.9517 0.7994 0.9163 0.036 Uiso calc U . R 1 . .
C C10B 0.7256(3) 0.8379(2) 0.89927(18) 0.0262(5) Uani d . . . 1 . .
H H10C 0.7959 0.9501 0.9381 0.031 Uiso calc U . R 1 . .
H H10D 0.7096 0.8019 0.8081 0.031 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.534(3) ?
C1A C10A . 1.539(3) ?
C1A C6A . 1.543(3) ?
C1A H1A . 1.0 ?
C2A C3A . 1.531(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.530(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.531(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.539(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.527(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.529(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.532(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.510(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1B C10B . 1.524(3) ?
C1B C2B . 1.530(3) ?
C1B C6B . 1.545(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.521(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.529(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.527(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.522(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.543(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.517(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.529(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.535(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.47(17) ?
C2A C1A C6A . . 111.56(16) ?
C10A C1A C6A . . 110.81(17) ?
C2A C1A H1A . . 106.9 ?
C10A C1A H1A . . 106.9 ?
C6A C1A H1A . . 106.9 ?
C3A C2A C1A . . 111.80(18) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 107.9 ?
C4A C3A C2A . . 111.17(18) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 110.95(17) ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A1 . . 109.5 ?
C3A C4A H4A2 . . 109.5 ?
C5A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 113.17(18) ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.8 ?
C7A C6A C5A . . 112.66(17) ?
C7A C6A C1A . . 110.93(16) ?
C5A C6A C1A . . 111.00(16) ?
C7A C6A H6A . . 107.3 ?
C5A C6A H6A . . 107.3 ?
C1A C6A H6A . . 107.3 ?
C6A C7A C8A . . 111.44(19) ?
C6A C7A H7A1 . . 109.3 ?
C8A C7A H7A1 . . 109.3 ?
C6A C7A H7A2 . . 109.3 ?
C8A C7A H7A2 . . 109.3 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 111.48(18) ?
C7A C8A H8A1 . . 109.3 ?
C9A C8A H8A1 . . 109.3 ?
C7A C8A H8A2 . . 109.3 ?
C9A C8A H8A2 . . 109.3 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.74(17) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 112.80(17) ?
C9A C10A H10A . . 109.0 ?
C1A C10A H10A . . 109.0 ?
C9A C10A H10B . . 109.0 ?
C1A C10A H10B . . 109.0 ?
H10A C10A H10B . . 107.8 ?
C10B C1B C2B . . 112.32(17) ?
C10B C1B C6B . . 110.45(15) ?
C2B C1B C6B . . 111.81(15) ?
C10B C1B H1B . . 107.3 ?
C2B C1B H1B . . 107.3 ?
C6B C1B H1B . . 107.3 ?
C3B C2B C1B . . 111.08(17) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.95(17) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.0 ?
C5B C4B C3B . . 111.24(16) ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.38(17) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.9 ?
C5B C6B C7B . . 113.56(15) ?
C5B C6B C1B . . 110.43(15) ?
C7B C6B C1B . . 111.61(16) ?
C5B C6B H6B . . 106.9 ?
C7B C6B H6B . . 106.9 ?
C1B C6B H6B . . 106.9 ?
C8B C7B C6B . . 112.04(16) ?
C8B C7B H7B1 . . 109.2 ?
C6B C7B H7B1 . . 109.2 ?
C8B C7B H7B2 . . 109.2 ?
C6B C7B H7B2 . . 109.2 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 110.84(17) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.1 ?
C8B C9B C10B . . 111.15(17) ?
C8B C9B H9B1 . . 109.4 ?
C10B C9B H9B1 . . 109.4 ?
C8B C9B H9B2 . . 109.4 ?
C10B C9B H9B2 . . 109.4 ?
H9B1 C9B H9B2 . . 108.0 ?
C1B C10B C9B . . 113.37(15) ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10D . . 108.9 ?
C9B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.91(16) ?
C6A C1A C2A C3A . . . . 55.1(2) ?
C1A C2A C3A C4A . . . . -56.4(2) ?
C2A C3A C4A C5A . . . . 55.2(2) ?
C3A C4A C5A C6A . . . . -54.1(2) ?
C4A C5A C6A C7A . . . . -72.4(2) ?
C4A C5A C6A C1A . . . . 52.7(2) ?
C2A C1A C6A C7A . . . . 73.6(2) ?
C10A C1A C6A C7A . . . . -53.9(2) ?
C2A C1A C6A C5A . . . . -52.5(2) ?
C10A C1A C6A C5A . . . . -179.95(17) ?
C5A C6A C7A C8A . . . . -179.32(18) ?
C1A C6A C7A C8A . . . . 55.6(2) ?
C6A C7A C8A C9A . . . . -56.3(3) ?
C7A C8A C9A C10A . . . . 55.3(3) ?
C8A C9A C10A C1A . . . . -54.7(3) ?
C2A C1A C10A C9A . . . . -72.1(2) ?
C6A C1A C10A C9A . . . . 54.3(2) ?
C10B C1B C2B C3B . . . . -179.49(15) ?
C6B C1B C2B C3B . . . . 55.7(2) ?
C1B C2B C3B C4B . . . . -56.2(2) ?
C2B C3B C4B C5B . . . . 55.8(2) ?
C3B C4B C5B C6B . . . . -55.3(2) ?
C4B C5B C6B C7B . . . . -72.3(2) ?
C4B C5B C6B C1B . . . . 53.9(2) ?
C10B C1B C6B C5B . . . . -179.90(17) ?
C2B C1B C6B C5B . . . . -54.0(2) ?
C10B C1B C6B C7B . . . . -52.6(2) ?
C2B C1B C6B C7B . . . . 73.3(2) ?
C5B C6B C7B C8B . . . . -179.17(19) ?
C1B C6B C7B C8B . . . . 55.2(2) ?
C6B C7B C8B C9B . . . . -56.1(2) ?
C7B C8B C9B C10B . . . . 55.0(2) ?
C2B C1B C10B C9B . . . . -72.5(2) ?
C6B C1B C10B C9B . . . . 53.0(2) ?
C8B C9B C10B C1B . . . . -54.6(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_pFDec_k200K_100K
_database_code_depnum_ccdc_archive 'CCDC 2305789'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_c_pFDec_k200K_100K  
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.40 Note
RESPONSE: Structure is severely disordered and additional parameters are required to model alternative positions of the molecule. 
;
_vrf_PLAT029_c_pFDec_k200K_100K  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        cis-Perfluorodecalin
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 F18'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.10

_chemical_melting_point          268

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.0062(11)
_cell_length_b                   6.2091(3)
_cell_length_c                   13.0007(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.5020(18)
_cell_angle_gamma                90
_cell_volume                     1322.85(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3825
_cell_measurement_theta_min      2.4858
_cell_measurement_theta_max      25.2927
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888

_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            5996
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             1121
_reflns_number_gt                922
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1217
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.137
_refine_ls_number_reflns         1121
_refine_ls_number_parameters     344
_refine_ls_number_restraints     95
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+1.7165P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.4963(5) 0.3414(11) 0.1870(4) 0.041(3) Uani d . P . 0.598(3) A 1
C C2A 0.4335(5) 0.1715(8) 0.1242(3) 0.0499(13) Uani d . P . 0.598(3) A 1
C C3A 0.3510(5) 0.1798(12) 0.1494(7) 0.065(3) Uani d . P . 0.598(3) A 1
C C4A 0.3565(4) 0.1659(11) 0.2702(6) 0.0583(17) Uani d . P . 0.598(3) A 1
C C5A 0.4200(5) 0.3289(8) 0.3364(4) 0.0527(15) Uani d . P . 0.598(3) A 1
F F1A 0.4626(7) 0.5335(13) 0.1522(8) 0.073(4) Uani d . P . 0.598(3) A 1
F F2A 0.4617(8) -0.0310(7) 0.1446(5) 0.052(2) Uani d . P . 0.598(3) A 1
F F2B 0.4200(5) 0.2115(13) 0.0188(2) 0.0643(16) Uani d . P . 0.598(3) A 1
F F3A 0.3095(3) 0.3598(7) 0.1098(2) 0.0795(11) Uani d . P . 0.598(3) A 1
F F3B 0.3045(3) 0.0114(7) 0.0989(3) 0.0770(11) Uani d . P . 0.598(3) A 1
F F4A 0.2825(3) 0.2115(13) 0.2863(3) 0.0803(13) Uani d . P . 0.598(3) A 1
F F4B 0.3744(4) -0.0326(8) 0.3033(5) 0.0635(18) Uani d . P . 0.598(3) A 1
F F5A 0.3847(7) 0.5267(7) 0.3128(6) 0.072(4) Uani d . P . 0.598(3) A 1
F F5B 0.4254(5) 0.2877(12) 0.4399(3) 0.0665(12) Uani d . P . 0.598(3) A 1
C C1B 0.4974(9) 0.183(5) 0.1920(13) 0.09(3) Uiso d . P D 0.093(3) B 2
C C2B 0.4328(12) 0.328(4) 0.1263(15) 0.060(9) Uiso d . P D 0.093(3) B 2
C C3B 0.3535(13) 0.323(5) 0.1539(18) 0.075(17) Uiso d . P D 0.093(3) B 2
C C4B 0.3590(14) 0.325(5) 0.2716(18) 0.081(16) Uiso d . P D 0.093(3) B 2
C C5B 0.4210(12) 0.174(4) 0.3351(16) 0.042(7) Uiso d . P D 0.093(3) B 2
F F1B 0.477(5) -0.020(6) 0.154(3) 0.06(2) Uiso d . P D 0.093(3) B 2
F F2C 0.463(2) 0.529(5) 0.144(3) 0.023(8) Uiso d . P D 0.093(3) B 2
F F2D 0.422(3) 0.275(7) 0.0227(19) 0.10(2) Uiso d . P D 0.093(3) B 2
F F3C 0.3059(15) 0.484(4) 0.1065(19) 0.082(8) Uiso d . P D 0.093(3) B 2
F F3D 0.3161(18) 0.137(4) 0.115(2) 0.065(7) Uiso d . P D 0.093(3) B 2
F F4C 0.378(4) 0.528(5) 0.305(4) 0.09(3) Uiso d . P D 0.093(3) B 2
F F4D 0.285(2) 0.278(10) 0.282(4) 0.18(5) Uiso d . P D 0.093(3) B 2
F F5C 0.433(2) 0.210(6) 0.4391(19) 0.073(16) Uiso d . P D 0.093(3) B 2
F F5D 0.3964(17) -0.033(4) 0.315(2) 0.030(7) Uiso d . P D 0.093(3) B 2
C C1C 0.4898(9) 0.333(6) 0.1933(14) 0.07(2) Uiso d . P D 0.159(3) C 3
C C2C 0.3977(8) 0.337(2) 0.1307(9) 0.037(3) Uiso d . P D 0.159(3) C 3
C C3C 0.3516(14) 0.181(5) 0.1815(17) 0.064(11) Uiso d . P D 0.159(3) C 3
C C4C 0.3690(12) 0.216(7) 0.3009(17) 0.063(12) Uiso d . P D 0.159(3) C 3
C C5C 0.4584(10) 0.187(3) 0.3563(11) 0.047(4) Uiso d . P D 0.159(3) C 3
F F1C 0.5247(17) 0.541(4) 0.1594(16) 0.056(8) Uani d U P . 0.159(3) C 3
F F2E 0.360(3) 0.517(5) 0.143(3) 0.096(12) Uani d . P . 0.159(3) C 3
F F2F 0.3837(10) 0.300(3) 0.0254(8) 0.049(3) Uani d U P . 0.159(3) C 3
F F3E 0.3533(11) -0.021(3) 0.1502(12) 0.048(4) Uani d U P . 0.159(3) C 3
F F3F 0.2673(13) 0.230(7) 0.1334(19) 0.071(10) Uani d . P . 0.159(3) C 3
F F4E 0.3305(11) 0.045(4) 0.3370(12) 0.069(4) Uani d . P . 0.159(3) C 3
F F4F 0.3293(10) 0.369(3) 0.3266(11) 0.075(4) Uani d . P . 0.159(3) C 3
F F5E 0.4707(13) -0.039(3) 0.3401(16) 0.056(7) Uani d U P . 0.159(3) C 3
F F5F 0.470(3) 0.236(5) 0.461(2) 0.057(10) Uani d U P . 0.159(3) C 3
C C1D 0.4903(7) 0.153(3) 0.1876(8) 0.019(5) Uiso d . P D 0.149(3) D 4
C C2D 0.4003(10) 0.160(4) 0.1349(13) 0.033(6) Uiso d . P D 0.149(3) D 4
C C3D 0.3469(10) 0.311(4) 0.1776(19) 0.057(6) Uiso d . P D 0.149(3) D 4
C C4D 0.3678(14) 0.297(7) 0.299(2) 0.063(9) Uiso d . P D 0.149(3) D 4
C C5D 0.4587(13) 0.317(5) 0.3495(16) 0.051(8) Uiso d . P D 0.149(3) D 4
F F1D 0.5074(19) -0.021(4) 0.154(2) 0.032(4) Uiso d . P . 0.149(3) D 4
F F2G 0.3834(10) 0.197(3) 0.0288(12) 0.049(5) Uiso d . P . 0.149(3) D 4
F F2H 0.3758(12) -0.042(3) 0.1430(14) 0.046(5) Uiso d . P . 0.149(3) D 4
F F3G 0.3646(15) 0.535(4) 0.1469(18) 0.041(5) Uiso d . P . 0.149(3) D 4
F F3H 0.264(3) 0.259(8) 0.135(3) 0.092(14) Uiso d . P . 0.149(3) D 4
F F4G 0.3315(9) 0.470(3) 0.3340(11) 0.053(4) Uiso d . P . 0.149(3) D 4
F F4H 0.327(2) 0.132(4) 0.325(2) 0.077(8) Uiso d . P . 0.149(3) D 4
F F5G 0.462(2) 0.268(7) 0.456(3) 0.039(7) Uiso d . P . 0.149(3) D 4
F F5H 0.494(2) 0.517(4) 0.348(2) 0.035(6) Uiso d . P . 0.149(3) D 4


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.348(11) ?
C1A C5A 2_655 1.536(11) ?
C1A C2A . 1.567(9) ?
C1A C1A 2_655 1.609(12) ?
C2A F2A . 1.347(8) ?
C2A F2B . 1.350(6) ?
C2A C3A . 1.524(11) ?
C3A F3A . 1.348(9) ?
C3A F3B . 1.368(8) ?
C3A C4A . 1.550(11) ?
C4A F4B . 1.314(9) ?
C4A F4A . 1.360(8) ?
C4A C5A . 1.560(9) ?
C5A F5B . 1.349(6) ?
C5A F5A . 1.365(9) ?
C5A C1A 2_655 1.536(11) ?
C1B F1B . 1.36(3) ?
C1B C1B 2_655 1.49(3) ?
C1B C2B . 1.500(19) ?
C1B C5B 2_655 1.520(19) ?
C2B F2C . 1.34(3) ?
C2B F2D . 1.35(2) ?
C2B C3B . 1.486(18) ?
C3B F3C . 1.33(2) ?
C3B F3D . 1.35(3) ?
C3B C4B . 1.508(18) ?
C4B F4D . 1.34(3) ?
C4B F4C . 1.34(3) ?
C4B C5B . 1.485(18) ?
C5B F5C . 1.33(2) ?
C5B F5D . 1.35(3) ?
C5B C1B 2_655 1.520(19) ?
C1C C1C 2_655 1.42(3) ?
C1C C5C 2_655 1.52(2) ?
C1C F1C . 1.54(4) ?
C1C C2C . 1.561(18) ?
C2C F2E . 1.32(4) ?
C2C F2F . 1.345(17) ?
C2C C3C . 1.508(19) ?
C3C F3E . 1.32(4) ?
C3C F3F . 1.44(3) ?
C3C C4C . 1.516(19) ?
C4C F4F . 1.26(4) ?
C4C F4E . 1.40(4) ?
C4C C5C . 1.510(19) ?
C5C F5F . 1.36(3) ?
C5C F5E . 1.44(3) ?
C5C C1C 2_655 1.52(2) ?
C1D F1D . 1.23(3) ?
C1D C5D 2_655 1.501(18) ?
C1D C2D . 1.502(17) ?
C1D C1D 2_655 1.57(2) ?
C2D F2H . 1.33(3) ?
C2D F2G . 1.35(2) ?
C2D C3D . 1.510(18) ?
C3D F3H . 1.40(4) ?
C3D F3G . 1.50(4) ?
C3D C4D . 1.53(2) ?
C4D F4H . 1.33(4) ?
C4D F4G . 1.37(3) ?
C4D C5D . 1.514(19) ?
C5D F5H . 1.38(4) ?
C5D F5G . 1.41(4) ?
C5D C1D 2_655 1.501(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C5A . 2_655 108.2(8) ?
F1A C1A C2A . . 104.6(6) ?
C5A C1A C2A 2_655 . 113.7(5) ?
F1A C1A C1A . 2_655 104.6(7) ?
C5A C1A C1A 2_655 2_655 112.1(6) ?
C2A C1A C1A . 2_655 112.8(7) ?
F2A C2A F2B . . 109.1(5) ?
F2A C2A C3A . . 106.9(7) ?
F2B C2A C3A . . 107.2(6) ?
F2A C2A C1A . . 111.6(6) ?
F2B C2A C1A . . 108.2(6) ?
C3A C2A C1A . . 113.8(5) ?
F3A C3A F3B . . 105.9(6) ?
F3A C3A C2A . . 111.3(6) ?
F3B C3A C2A . . 108.6(7) ?
F3A C3A C4A . . 108.5(7) ?
F3B C3A C4A . . 108.3(6) ?
C2A C3A C4A . . 113.9(5) ?
F4B C4A F4A . . 106.7(6) ?
F4B C4A C3A . . 109.2(6) ?
F4A C4A C3A . . 109.6(6) ?
F4B C4A C5A . . 111.2(6) ?
F4A C4A C5A . . 108.2(6) ?
C3A C4A C5A . . 111.6(5) ?
F5B C5A F5A . . 107.7(5) ?
F5B C5A C1A . 2_655 112.8(7) ?
F5A C5A C1A . 2_655 106.6(6) ?
F5B C5A C4A . . 106.3(6) ?
F5A C5A C4A . . 105.2(7) ?
C1A C5A C4A 2_655 . 117.7(4) ?
F1B C1B C1B . 2_655 108.(2) ?
F1B C1B C2B . . 106.(3) ?
C1B C1B C2B 2_655 . 114.3(13) ?
F1B C1B C5B . 2_655 93.(4) ?
C1B C1B C5B 2_655 2_655 115.1(16) ?
C2B C1B C5B . 2_655 117.7(19) ?
F2C C2B F2D . . 110.(2) ?
F2C C2B C3B . . 108.(2) ?
F2D C2B C3B . . 110.(2) ?
F2C C2B C1B . . 106.(2) ?
F2D C2B C1B . . 107.(2) ?
C3B C2B C1B . . 115.1(15) ?
F3C C3B F3D . . 108.(2) ?
F3C C3B C2B . . 110.6(19) ?
F3D C3B C2B . . 107.(2) ?
F3C C3B C4B . . 109.3(19) ?
F3D C3B C4B . . 106.2(19) ?
C2B C3B C4B . . 115.4(15) ?
F4D C4B F4C . . 109.(3) ?
F4D C4B C5B . . 111.(2) ?
F4C C4B C5B . . 110.(2) ?
F4D C4B C3B . . 107.(2) ?
F4C C4B C3B . . 106.(2) ?
C5B C4B C3B . . 113.7(14) ?
F5C C5B F5D . . 108.(2) ?
F5C C5B C4B . . 111.(2) ?
F5D C5B C4B . . 110.8(19) ?
F5C C5B C1B . 2_655 109.(2) ?
F5D C5B C1B . 2_655 104.2(18) ?
C4B C5B C1B . 2_655 113.9(15) ?
C1C C1C C5C 2_655 2_655 115.5(13) ?
C1C C1C F1C 2_655 . 107.0(12) ?
C5C C1C F1C 2_655 . 93.8(16) ?
C1C C1C C2C 2_655 . 118.3(17) ?
C5C C1C C2C 2_655 . 113.8(18) ?
F1C C1C C2C . . 104.(2) ?
F2E C2C F2F . . 108.3(17) ?
F2E C2C C3C . . 99.(2) ?
F2F C2C C3C . . 111.3(15) ?
F2E C2C C1C . . 114.(2) ?
F2F C2C C1C . . 114.1(14) ?
C3C C2C C1C . . 109.1(14) ?
F3E C3C F3F . . 100.(2) ?
F3E C3C C2C . . 115.(2) ?
F3F C3C C2C . . 104.(2) ?
F3E C3C C4C . . 116.(2) ?
F3F C3C C4C . . 108.(2) ?
C2C C3C C4C . . 111.8(17) ?
F4F C4C F4E . . 98.8(19) ?
F4F C4C C5C . . 120.(3) ?
F4E C4C C5C . . 105.(2) ?
F4F C4C C3C . . 114.(2) ?
F4E C4C C3C . . 105.(2) ?
C5C C4C C3C . . 111.6(17) ?
F5F C5C F5E . . 112.0(19) ?
F5F C5C C4C . . 108.(2) ?
F5E C5C C4C . . 102.(2) ?
F5F C5C C1C . 2_655 110.(2) ?
F5E C5C C1C . 2_655 113.(2) ?
C4C C5C C1C . 2_655 110.5(15) ?
F1D C1D C5D . 2_655 105.7(19) ?
F1D C1D C2D . . 100.(2) ?
C5D C1D C2D 2_655 . 116.0(14) ?
F1D C1D C1D . 2_655 111.6(12) ?
C5D C1D C1D 2_655 2_655 110.7(12) ?
C2D C1D C1D . 2_655 112.2(11) ?
F2H C2D F2G . . 104.7(16) ?
F2H C2D C1D . . 103.7(16) ?
F2G C2D C1D . . 112.6(16) ?
F2H C2D C3D . . 108.7(18) ?
F2G C2D C3D . . 106.6(18) ?
C1D C2D C3D . . 119.5(13) ?
F3H C3D F3G . . 111.(3) ?
F3H C3D C2D . . 111.(3) ?
F3G C3D C2D . . 107.1(19) ?
F3H C3D C4D . . 109.(3) ?
F3G C3D C4D . . 109.(2) ?
C2D C3D C4D . . 110.5(15) ?
F4H C4D F4G . . 102.(2) ?
F4H C4D C5D . . 120.(3) ?
F4G C4D C5D . . 107.(2) ?
F4H C4D C3D . . 108.(3) ?
F4G C4D C3D . . 107.(2) ?
C5D C4D C3D . . 111.7(17) ?
F5H C5D F5G . . 108.(2) ?
F5H C5D C1D . 2_655 109.(2) ?
F5G C5D C1D . 2_655 107.(3) ?
F5H C5D C4D . . 118.(3) ?
F5G C5D C4D . . 100.(3) ?
C1D C5D C4D 2_655 . 114.5(17) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2A . . . . 175.3(8) ?
C5A C1A C2A F2A 2_655 . . . 57.5(7) ?
C1A C1A C2A F2A 2_655 . . . -71.6(9) ?
F1A C1A C2A F2B . . . . 55.3(9) ?
C5A C1A C2A F2B 2_655 . . . -62.5(6) ?
C1A C1A C2A F2B 2_655 . . . 168.4(6) ?
F1A C1A C2A C3A . . . . -63.7(8) ?
C5A C1A C2A C3A 2_655 . . . 178.5(4) ?
C1A C1A C2A C3A 2_655 . . . 49.4(7) ?
F2A C2A C3A F3A . . . . -166.4(5) ?
F2B C2A C3A F3A . . . . -49.6(7) ?
C1A C2A C3A F3A . . . . 70.0(7) ?
F2A C2A C3A F3B . . . . -50.2(6) ?
F2B C2A C3A F3B . . . . 66.6(7) ?
C1A C2A C3A F3B . . . . -173.8(5) ?
F2A C2A C3A C4A . . . . 70.6(6) ?
F2B C2A C3A C4A . . . . -172.6(6) ?
C1A C2A C3A C4A . . . . -53.1(6) ?
F3A C3A C4A F4B . . . . 161.7(6) ?
F3B C3A C4A F4B . . . . 47.1(9) ?
C2A C3A C4A F4B . . . . -73.8(8) ?
F3A C3A C4A F4A . . . . 45.0(8) ?
F3B C3A C4A F4A . . . . -69.5(8) ?
C2A C3A C4A F4A . . . . 169.6(6) ?
F3A C3A C4A C5A . . . . -74.9(7) ?
F3B C3A C4A C5A . . . . 170.6(6) ?
C2A C3A C4A C5A . . . . 49.7(7) ?
F4B C4A C5A F5B . . . . -51.7(8) ?
F4A C4A C5A F5B . . . . 65.2(7) ?
C3A C4A C5A F5B . . . . -174.0(6) ?
F4B C4A C5A F5A . . . . -165.8(6) ?
F4A C4A C5A F5A . . . . -48.8(7) ?
C3A C4A C5A F5A . . . . 71.9(7) ?
F4B C4A C5A C1A . . . 2_655 75.8(7) ?
F4A C4A C5A C1A . . . 2_655 -167.3(6) ?
C3A C4A C5A C1A . . . 2_655 -46.5(7) ?
F1B C1B C2B F2C . . . . -165.(4) ?
C1B C1B C2B F2C 2_655 . . . 77.(2) ?
C5B C1B C2B F2C 2_655 . . . -63.(3) ?
F1B C1B C2B F2D . . . . -48.(4) ?
C1B C1B C2B F2D 2_655 . . . -166.(2) ?
C5B C1B C2B F2D 2_655 . . . 54.(3) ?
F1B C1B C2B C3B . . . . 76.(4) ?
C1B C1B C2B C3B 2_655 . . . -42.(2) ?
C5B C1B C2B C3B 2_655 . . . 178.(2) ?
F2C C2B C3B F3C . . . . 50.(3) ?
F2D C2B C3B F3C . . . . -70.(3) ?
C1B C2B C3B F3C . . . . 168.(2) ?
F2C C2B C3B F3D . . . . 167.(2) ?
F2D C2B C3B F3D . . . . 47.(3) ?
C1B C2B C3B F3D . . . . -75.(2) ?
F2C C2B C3B C4B . . . . -75.(3) ?
F2D C2B C3B C4B . . . . 166.(3) ?
C1B C2B C3B C4B . . . . 44.(3) ?
F3C C3B C4B F4D . . . . 66.(3) ?
F3D C3B C4B F4D . . . . -49.(3) ?
C2B C3B C4B F4D . . . . -168.(3) ?
F3C C3B C4B F4C . . . . -50.(3) ?
F3D C3B C4B F4C . . . . -166.(3) ?
C2B C3B C4B F4C . . . . 76.(3) ?
F3C C3B C4B C5B . . . . -171.(2) ?
F3D C3B C4B C5B . . . . 73.(2) ?
C2B C3B C4B C5B . . . . -45.(3) ?
F4D C4B C5B F5C . . . . -70.(4) ?
F4C C4B C5B F5C . . . . 50.(3) ?
C3B C4B C5B F5C . . . . 169.(2) ?
F4D C4B C5B F5D . . . . 50.(3) ?
F4C C4B C5B F5D . . . . 170.(3) ?
C3B C4B C5B F5D . . . . -71.(3) ?
F4D C4B C5B C1B . . . 2_655 167.(3) ?
F4C C4B C5B C1B . . . 2_655 -73.(3) ?
C3B C4B C5B C1B . . . 2_655 46.(3) ?
C1C C1C C2C F2E 2_655 . . . 66.(2) ?
C5C C1C C2C F2E 2_655 . . . -154.(2) ?
F1C C1C C2C F2E . . . . -53.(2) ?
C1C C1C C2C F2F 2_655 . . . -169.2(10) ?
C5C C1C C2C F2F 2_655 . . . -29.(3) ?
F1C C1C C2C F2F . . . . 72.(2) ?
C1C C1C C2C C3C 2_655 . . . -44.0(19) ?
C5C C1C C2C C3C 2_655 . . . 97.(2) ?
F1C C1C C2C C3C . . . . -162.6(19) ?
F2E C2C C3C F3E . . . . 157.(2) ?
F2F C2C C3C F3E . . . . 43.(2) ?
C1C C2C C3C F3E . . . . -84.(2) ?
F2E C2C C3C F3F . . . . 49.(3) ?
F2F C2C C3C F3F . . . . -65.(3) ?
C1C C2C C3C F3F . . . . 168.(2) ?
F2E C2C C3C C4C . . . . -68.(3) ?
F2F C2C C3C C4C . . . . 178.(2) ?
C1C C2C C3C C4C . . . . 51.(3) ?
F3E C3C C4C F4F . . . . -145.(2) ?
F3F C3C C4C F4F . . . . -34.(3) ?
C2C C3C C4C F4F . . . . 80.(3) ?
F3E C3C C4C F4E . . . . -38.(3) ?
F3F C3C C4C F4E . . . . 73.(3) ?
C2C C3C C4C F4E . . . . -173.(2) ?
F3E C3C C4C C5C . . . . 74.(3) ?
F3F C3C C4C C5C . . . . -175.(3) ?
C2C C3C C4C C5C . . . . -60.(3) ?
F4F C4C C5C F5F . . . . 38.(3) ?
F4E C4C C5C F5F . . . . -72.(3) ?
C3C C4C C5C F5F . . . . 176.(3) ?
F4F C4C C5C F5E . . . . 156.(2) ?
F4E C4C C5C F5E . . . . 47.(2) ?
C3C C4C C5C F5E . . . . -66.(3) ?
F4F C4C C5C C1C . . . 2_655 -83.(2) ?
F4E C4C C5C C1C . . . 2_655 168.(2) ?
C3C C4C C5C C1C . . . 2_655 55.(3) ?
F1D C1D C2D F2H . . . . 40.5(19) ?
C5D C1D C2D F2H 2_655 . . . 153.5(19) ?
C1D C1D C2D F2H 2_655 . . . -77.9(14) ?
F1D C1D C2D F2G . . . . -72.(2) ?
C5D C1D C2D F2G 2_655 . . . 41.(3) ?
C1D C1D C2D F2G 2_655 . . . 169.5(14) ?
F1D C1D C2D C3D . . . . 162.(2) ?
C5D C1D C2D C3D 2_655 . . . -85.(2) ?
C1D C1D C2D C3D 2_655 . . . 43.(2) ?
F2H C2D C3D F3H . . . . -47.(3) ?
F2G C2D C3D F3H . . . . 65.(3) ?
C1D C2D C3D F3H . . . . -166.(3) ?
F2H C2D C3D F3G . . . . -168.7(17) ?
F2G C2D C3D F3G . . . . -56.(2) ?
C1D C2D C3D F3G . . . . 73.(2) ?
F2H C2D C3D C4D . . . . 73.(2) ?
F2G C2D C3D C4D . . . . -174.(2) ?
C1D C2D C3D C4D . . . . -45.(3) ?
F3H C3D C4D F4H . . . . 37.(4) ?
F3G C3D C4D F4H . . . . 159.(2) ?
C2D C3D C4D F4H . . . . -84.(3) ?
F3H C3D C4D F4G . . . . -72.(4) ?
F3G C3D C4D F4G . . . . 49.(2) ?
C2D C3D C4D F4G . . . . 166.(2) ?
F3H C3D C4D C5D . . . . 171.(3) ?
F3G C3D C4D C5D . . . . -68.(3) ?
C2D C3D C4D C5D . . . . 50.(3) ?
F4H C4D C5D F5H . . . . -161.(3) ?
F4G C4D C5D F5H . . . . -45.(3) ?
C3D C4D C5D F5H . . . . 72.(3) ?
F4H C4D C5D F5G . . . . -44.(3) ?
F4G C4D C5D F5G . . . . 71.(3) ?
C3D C4D C5D F5G . . . . -172.(3) ?
F4H C4D C5D C1D . . . 2_655 70.(3) ?
F4G C4D C5D C1D . . . 2_655 -175.(2) ?
C3D C4D C5D C1D . . . 2_655 -58.(4) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_140K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305809'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2770(4)
_cell_length_b                   10.5807(4)
_cell_length_c                   11.9867(5)
_cell_angle_alpha                113.5057(12)
_cell_angle_beta                 90.1279(14)
_cell_angle_gamma                112.7902(12)
_cell_volume                     872.11(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5788
_cell_measurement_theta_min      2.7164
_cell_measurement_theta_max      25.3652
_cell_measurement_temperature    140.(2)

_exptl_crystal_description       dylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      140.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10639
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'

_reflns_number_total             2871
_reflns_number_gt                2486
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1084
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         2871
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+0.2607P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.148
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7469(3) 0.2004(2) 0.56259(19) 0.0283(5) Uani d . . . 1 . .
H H1A 0.6382 0.1315 0.5802 0.034 Uiso calc U . R 1 . .
C C2A 0.7704(3) 0.3632(2) 0.64123(18) 0.0323(5) Uani d . . . 1 . .
H H2A1 0.7845 0.3845 0.7298 0.039 Uiso calc U . R 1 . .
H H2A2 0.8802 0.4353 0.6291 0.039 Uiso calc U . R 1 . .
C C3A 0.6115(4) 0.3883(3) 0.6071(2) 0.0416(6) Uani d . . . 1 . .
H H3A1 0.6337 0.4958 0.6569 0.05 Uiso calc U . R 1 . .
H H3A2 0.5036 0.3236 0.627 0.05 Uiso calc U . R 1 . .
C C4A 0.5794(4) 0.3498(3) 0.46933(19) 0.0424(6) Uani d . . . 1 . .
H H4A1 0.4708 0.3602 0.4485 0.051 Uiso calc U . R 1 . .
H H4A2 0.6814 0.4224 0.4514 0.051 Uiso calc U . R 1 . .
C C5A 0.5571(3) 0.1881(3) 0.3897(2) 0.0342(5) Uani d . . . 1 . .
H H5A1 0.5459 0.1696 0.3017 0.041 Uiso calc U . R 1 . .
H H5A2 0.4451 0.1156 0.3992 0.041 Uiso calc U . R 1 . .
C C6A 0.7118(3) 0.1569(2) 0.42262(18) 0.0282(5) Uani d . . . 1 . .
H H6A 0.6746 0.0447 0.3776 0.034 Uiso calc U . R 1 . .
C C7A 0.8831(3) 0.2350(3) 0.3816(2) 0.0395(6) Uani d . . . 1 . .
H H7A1 0.8589 0.2003 0.2909 0.047 Uiso calc U . R 1 . .
H H7A2 0.9207 0.3464 0.4219 0.047 Uiso calc U . R 1 . .
C C8A 1.0330(3) 0.2003(4) 0.4147(2) 0.0555(8) Uani d . . . 1 . .
H H8A1 1.1424 0.2566 0.3905 0.067 Uiso calc U . R 1 . .
H H8A2 1.0006 0.0902 0.3677 0.067 Uiso calc U . R 1 . .
C C9A 1.0703(3) 0.2449(3) 0.5535(2) 0.0495(7) Uani d . . . 1 . .
H H9A1 1.1626 0.2141 0.571 0.059 Uiso calc U . R 1 . .
H H9A2 1.1167 0.3568 0.6002 0.059 Uiso calc U . R 1 . .
C C10A 0.9033(3) 0.1697(3) 0.5958(2) 0.0388(6) Uani d . . . 1 . .
H H10A 0.9297 0.2068 0.6867 0.047 Uiso calc U . R 1 . .
H H10B 0.8672 0.0585 0.5575 0.047 Uiso calc U . R 1 . .
C C1B 0.5442(3) 0.8008(2) 0.93683(18) 0.0255(5) Uani d . . . 1 . .
H H1B 0.4986 0.8684 0.9215 0.031 Uiso calc U . R 1 . .
C C2B 0.4091(3) 0.6359(2) 0.85760(18) 0.0300(5) Uani d . . . 1 . .
H H2B1 0.398 0.6158 0.7693 0.036 Uiso calc U . R 1 . .
H H2B2 0.4528 0.5655 0.8677 0.036 Uiso calc U . R 1 . .
C C3B 0.2271(3) 0.6062(3) 0.89477(19) 0.0402(6) Uani d . . . 1 . .
H H3B1 0.1445 0.498 0.8451 0.048 Uiso calc U . R 1 . .
H H3B2 0.1781 0.6694 0.8771 0.048 Uiso calc U . R 1 . .
C C4B 0.2403(3) 0.6432(2) 1.03230(18) 0.0388(6) Uani d . . . 1 . .
H H4B1 0.2769 0.5724 1.0482 0.047 Uiso calc U . R 1 . .
H H4B2 0.1217 0.6286 1.0552 0.047 Uiso calc U . R 1 . .
C C5B 0.3753(3) 0.8073(3) 1.1125(2) 0.0340(5) Uani d . . . 1 . .
H H5B1 0.3304 0.878 1.1045 0.041 Uiso calc U . R 1 . .
H H5B2 0.3867 0.8252 1.2004 0.041 Uiso calc U . R 1 . .
C C6B 0.5584(3) 0.8414(2) 1.07618(18) 0.0269(5) Uani d . . . 1 . .
H H6B 0.6305 0.9539 1.1215 0.032 Uiso calc U . R 1 . .
C C7B 0.6600(3) 0.7662(3) 1.11464(19) 0.0360(6) Uani d . . . 1 . .
H H7B1 0.6737 0.8003 1.2054 0.043 Uiso calc U . R 1 . .
H H7B2 0.5899 0.6544 1.0743 0.043 Uiso calc U . R 1 . .
C C8B 0.8436(3) 0.8055(3) 1.0788(2) 0.0445(6) Uani d . . . 1 . .
H H8B1 0.9023 0.751 1.101 0.053 Uiso calc U . R 1 . .
H H8B2 0.9181 0.9161 1.1256 0.053 Uiso calc U . R 1 . .
C C9B 0.8295(3) 0.7617(3) 0.9400(2) 0.0416(6) Uani d . . . 1 . .
H H9B1 0.9506 0.7952 0.9202 0.05 Uiso calc U . R 1 . .
H H9B2 0.7674 0.6497 0.8932 0.05 Uiso calc U . R 1 . .
C C10B 0.7274(3) 0.8349(3) 0.90060(19) 0.0346(5) Uani d . . . 1 . .
H H10C 0.799 0.9465 0.9388 0.042 Uiso calc U . R 1 . .
H H10D 0.7127 0.7983 0.8096 0.042 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.530(3) ?
C1A C10A . 1.538(3) ?
C1A C6A . 1.546(3) ?
C1A H1A . 1.0 ?
C2A C3A . 1.523(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.530(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.524(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.528(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.535(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.516(4) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.531(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.508(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1B C10B . 1.524(3) ?
C1B C2B . 1.536(3) ?
C1B C6B . 1.541(3) ?
C1B H1B . 1.0 ?
C2B C3B . 1.521(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.528(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.532(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.524(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.537(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.524(4) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.529(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.528(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.21(19) ?
C2A C1A C6A . . 111.73(17) ?
C10A C1A C6A . . 110.70(18) ?
C2A C1A H1A . . 106.9 ?
C10A C1A H1A . . 106.9 ?
C6A C1A H1A . . 106.9 ?
C3A C2A C1A . . 111.6(2) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.1(2) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 110.96(19) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 113.4(2) ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.7 ?
C5A C6A C7A . . 113.24(19) ?
C5A C6A C1A . . 110.72(18) ?
C7A C6A C1A . . 110.86(17) ?
C5A C6A H6A . . 107.2 ?
C7A C6A H6A . . 107.2 ?
C1A C6A H6A . . 107.2 ?
C8A C7A C6A . . 111.8(2) ?
C8A C7A H7A1 . . 109.3 ?
C6A C7A H7A1 . . 109.3 ?
C8A C7A H7A2 . . 109.3 ?
C6A C7A H7A2 . . 109.3 ?
H7A1 C7A H7A2 . . 107.9 ?
C7A C8A C9A . . 111.5(2) ?
C7A C8A H8A1 . . 109.3 ?
C9A C8A H8A1 . . 109.3 ?
C7A C8A H8A2 . . 109.3 ?
C9A C8A H8A2 . . 109.3 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.97(19) ?
C10A C9A H9A1 . . 109.4 ?
C8A C9A H9A1 . . 109.4 ?
C10A C9A H9A2 . . 109.4 ?
C8A C9A H9A2 . . 109.4 ?
H9A1 C9A H9A2 . . 108.0 ?
C9A C10A C1A . . 113.13(18) ?
C9A C10A H10A . . 109.0 ?
C1A C10A H10A . . 109.0 ?
C9A C10A H10B . . 109.0 ?
C1A C10A H10B . . 109.0 ?
H10A C10A H10B . . 107.8 ?
C10B C1B C2B . . 112.49(18) ?
C10B C1B C6B . . 110.74(17) ?
C2B C1B C6B . . 111.64(16) ?
C10B C1B H1B . . 107.2 ?
C2B C1B H1B . . 107.2 ?
C6B C1B H1B . . 107.2 ?
C3B C2B C1B . . 111.20(19) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.97(19) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.25(18) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.34(19) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.9 ?
C5B C6B C7B . . 113.37(17) ?
C5B C6B C1B . . 110.81(17) ?
C7B C6B C1B . . 111.58(18) ?
C5B C6B H6B . . 106.9 ?
C7B C6B H6B . . 106.9 ?
C1B C6B H6B . . 106.9 ?
C8B C7B C6B . . 111.70(18) ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 111.1(2) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 110.8(2) ?
C10B C9B H9B1 . . 109.5 ?
C8B C9B H9B1 . . 109.5 ?
C10B C9B H9B2 . . 109.5 ?
C8B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 108.1 ?
C1B C10B C9B . . 113.57(16) ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10D . . 108.9 ?
C9B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.99(17) ?
C6A C1A C2A C3A . . . . 55.2(2) ?
C1A C2A C3A C4A . . . . -56.4(2) ?
C2A C3A C4A C5A . . . . 55.3(3) ?
C3A C4A C5A C6A . . . . -54.3(3) ?
C4A C5A C6A C7A . . . . -72.5(2) ?
C4A C5A C6A C1A . . . . 52.7(2) ?
C2A C1A C6A C5A . . . . -52.6(2) ?
C10A C1A C6A C5A . . . . -179.71(19) ?
C2A C1A C6A C7A . . . . 74.0(2) ?
C10A C1A C6A C7A . . . . -53.2(3) ?
C5A C6A C7A C8A . . . . -179.5(2) ?
C1A C6A C7A C8A . . . . 55.4(3) ?
C6A C7A C8A C9A . . . . -56.3(3) ?
C7A C8A C9A C10A . . . . 55.1(3) ?
C8A C9A C10A C1A . . . . -54.4(3) ?
C2A C1A C10A C9A . . . . -72.6(2) ?
C6A C1A C10A C9A . . . . 53.7(3) ?
C10B C1B C2B C3B . . . . -179.19(16) ?
C6B C1B C2B C3B . . . . 55.6(2) ?
C1B C2B C3B C4B . . . . -56.4(2) ?
C2B C3B C4B C5B . . . . 55.8(3) ?
C3B C4B C5B C6B . . . . -54.9(3) ?
C4B C5B C6B C7B . . . . -72.8(2) ?
C4B C5B C6B C1B . . . . 53.6(2) ?
C10B C1B C6B C5B . . . . -179.95(18) ?
C2B C1B C6B C5B . . . . -53.8(2) ?
C10B C1B C6B C7B . . . . -52.6(2) ?
C2B C1B C6B C7B . . . . 73.6(2) ?
C5B C6B C7B C8B . . . . -178.9(2) ?
C1B C6B C7B C8B . . . . 55.1(2) ?
C6B C7B C8B C9B . . . . -56.2(3) ?
C7B C8B C9B C10B . . . . 55.0(3) ?
C2B C1B C10B C9B . . . . -72.7(2) ?
C6B C1B C10B C9B . . . . 53.0(2) ?
C8B C9B C10B C1B . . . . -54.4(3) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_110K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305797'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2635(9)
_cell_length_b                   10.5367(9)
_cell_length_c                   11.9622(12)
_cell_angle_alpha                113.553(3)
_cell_angle_beta                 90.215(3)
_cell_angle_gamma                112.692(3)
_cell_volume                     865.38(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5854
_cell_measurement_theta_min      2.7197
_cell_measurement_theta_max      25.3494
_cell_measurement_temperature    110.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      110.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10046
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'

_reflns_number_total             2787
_reflns_number_gt                2486
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1025
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_number_reflns         2787
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.3279P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7496(3) 0.1999(2) 0.56184(17) 0.0225(4) Uani d . . . 1 . .
H H1A 0.6423 0.1301 0.58 0.027 Uiso calc U . R 1 . .
C C2A 0.7709(3) 0.3632(2) 0.64103(18) 0.0256(5) Uani d . . . 1 . .
H H2A1 0.7871 0.3849 0.7298 0.031 Uiso calc U . R 1 . .
H H2A2 0.8792 0.4362 0.6282 0.031 Uiso calc U . R 1 . .
C C3A 0.6086(3) 0.3869(3) 0.60811(19) 0.0325(5) Uani d . . . 1 . .
H H3A1 0.5023 0.3215 0.6289 0.039 Uiso calc U . R 1 . .
H H3A2 0.6299 0.4946 0.6581 0.039 Uiso calc U . R 1 . .
C C4A 0.5728(3) 0.3476(3) 0.47015(18) 0.0328(5) Uani d . . . 1 . .
H H4A1 0.6727 0.4213 0.4515 0.039 Uiso calc U . R 1 . .
H H4A2 0.4622 0.3564 0.4504 0.039 Uiso calc U . R 1 . .
C C5A 0.5527(3) 0.1855(3) 0.38950(18) 0.0266(5) Uani d . . . 1 . .
H H5A1 0.54 0.1669 0.3013 0.032 Uiso calc U . R 1 . .
H H5A2 0.442 0.1117 0.3993 0.032 Uiso calc U . R 1 . .
C C6A 0.7114(3) 0.1558(2) 0.42173(17) 0.0230(4) Uani d . . . 1 . .
H H6A 0.6763 0.0435 0.3762 0.028 Uiso calc U . R 1 . .
C C7A 0.8792(3) 0.2365(3) 0.37989(18) 0.0323(5) Uani d . . . 1 . .
H H7A1 0.9144 0.348 0.4207 0.039 Uiso calc U . R 1 . .
H H7A2 0.8531 0.2016 0.2891 0.039 Uiso calc U . R 1 . .
C C8A 1.0338(3) 0.2037(3) 0.4120(2) 0.0436(6) Uani d . . . 1 . .
H H8A1 1.1417 0.2614 0.3872 0.052 Uiso calc U . R 1 . .
H H8A2 1.0031 0.0935 0.3647 0.052 Uiso calc U . R 1 . .
C C9A 1.0739(3) 0.2489(3) 0.5510(2) 0.0407(6) Uani d . . . 1 . .
H H9A1 1.1689 0.2201 0.5679 0.049 Uiso calc U . R 1 . .
H H9A2 1.1178 0.361 0.5981 0.049 Uiso calc U . R 1 . .
C C10A 0.9086(3) 0.1704(3) 0.59368(18) 0.0314(5) Uani d . . . 1 . .
H H10A 0.9362 0.2069 0.6846 0.038 Uiso calc U . R 1 . .
H H10B 0.8745 0.059 0.5542 0.038 Uiso calc U . R 1 . .
C C1B 0.5427(3) 0.8012(2) 0.93673(17) 0.0214(4) Uani d . . . 1 . .
H H1B 0.4945 0.8682 0.9226 0.026 Uiso calc U . R 1 . .
C C2B 0.4100(3) 0.6354(2) 0.85705(17) 0.0241(5) Uani d . . . 1 . .
H H2B1 0.3968 0.6159 0.7687 0.029 Uiso calc U . R 1 . .
H H2B2 0.4567 0.5656 0.8659 0.029 Uiso calc U . R 1 . .
C C3B 0.2287(3) 0.6029(3) 0.89573(18) 0.0301(5) Uani d . . . 1 . .
H H3B1 0.1471 0.494 0.8457 0.036 Uiso calc U . R 1 . .
H H3B2 0.1769 0.6657 0.8794 0.036 Uiso calc U . R 1 . .
C C4B 0.2455(3) 0.6391(2) 1.03368(17) 0.0289(5) Uani d . . . 1 . .
H H4B1 0.1272 0.6224 1.0578 0.035 Uiso calc U . R 1 . .
H H4B2 0.2858 0.569 1.0484 0.035 Uiso calc U . R 1 . .
C C5B 0.3785(3) 0.8043(2) 1.11389(18) 0.0266(5) Uani d . . . 1 . .
H H5B1 0.3307 0.8741 1.1064 0.032 Uiso calc U . R 1 . .
H H5B2 0.3917 0.8223 1.2019 0.032 Uiso calc U . R 1 . .
C C6B 0.5604(3) 0.8411(2) 1.07672(17) 0.0218(4) Uani d . . . 1 . .
H H6B 0.631 0.9542 1.1226 0.026 Uiso calc U . R 1 . .
C C7B 0.6667(3) 0.7663(3) 1.11312(18) 0.0267(5) Uani d . . . 1 . .
H H7B1 0.682 0.7998 1.204 0.032 Uiso calc U . R 1 . .
H H7B2 0.5979 0.6539 1.0722 0.032 Uiso calc U . R 1 . .
C C8B 0.8486(3) 0.8076(3) 1.0763(2) 0.0324(5) Uani d . . . 1 . .
H H8B1 0.9094 0.7532 1.0971 0.039 Uiso calc U . R 1 . .
H H8B2 0.9223 0.9187 1.1238 0.039 Uiso calc U . R 1 . .
C C9B 0.8315(3) 0.7649(3) 0.93728(18) 0.0300(5) Uani d . . . 1 . .
H H9B1 0.7706 0.6524 0.8898 0.036 Uiso calc U . R 1 . .
H H9B2 0.952 0.7999 0.9167 0.036 Uiso calc U . R 1 . .
C C10B 0.7254(3) 0.8376(3) 0.89932(18) 0.0266(5) Uani d . . . 1 . .
H H10C 0.7956 0.9498 0.938 0.032 Uiso calc U . R 1 . .
H H10D 0.7093 0.8014 0.8081 0.032 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.534(3) ?
C1A C10A . 1.541(3) ?
C1A C6A . 1.545(3) ?
C1A H1A . 1.0 ?
C2A C3A . 1.532(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.529(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.530(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.541(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.527(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.530(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.531(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.510(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1B C10B . 1.524(3) ?
C1B C2B . 1.532(3) ?
C1B C6B . 1.546(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.520(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.530(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.530(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.517(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.545(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.515(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.529(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.535(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.52(18) ?
C2A C1A C6A . . 111.56(16) ?
C10A C1A C6A . . 110.66(16) ?
C2A C1A H1A . . 106.9 ?
C10A C1A H1A . . 106.9 ?
C6A C1A H1A . . 106.9 ?
C3A C2A C1A . . 111.85(18) ?
C3A C2A H2A1 . . 109.2 ?
C1A C2A H2A1 . . 109.2 ?
C3A C2A H2A2 . . 109.2 ?
C1A C2A H2A2 . . 109.2 ?
H2A1 C2A H2A2 . . 107.9 ?
C4A C3A C2A . . 111.24(17) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 110.99(17) ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 113.42(18) ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.7 ?
C7A C6A C5A . . 112.59(17) ?
C7A C6A C1A . . 110.95(16) ?
C5A C6A C1A . . 110.85(16) ?
C7A C6A H6A . . 107.4 ?
C5A C6A H6A . . 107.4 ?
C1A C6A H6A . . 107.4 ?
C6A C7A C8A . . 111.39(19) ?
C6A C7A H7A1 . . 109.3 ?
C8A C7A H7A1 . . 109.3 ?
C6A C7A H7A2 . . 109.3 ?
C8A C7A H7A2 . . 109.3 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 111.47(18) ?
C7A C8A H8A1 . . 109.3 ?
C9A C8A H8A1 . . 109.3 ?
C7A C8A H8A2 . . 109.3 ?
C9A C8A H8A2 . . 109.3 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.73(17) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 112.75(17) ?
C9A C10A H10A . . 109.0 ?
C1A C10A H10A . . 109.0 ?
C9A C10A H10B . . 109.0 ?
C1A C10A H10B . . 109.0 ?
H10A C10A H10B . . 107.8 ?
C10B C1B C2B . . 112.23(17) ?
C10B C1B C6B . . 110.52(15) ?
C2B C1B C6B . . 111.76(16) ?
C10B C1B H1B . . 107.3 ?
C2B C1B H1B . . 107.3 ?
C6B C1B H1B . . 107.3 ?
C3B C2B C1B . . 111.00(17) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.85(17) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.1 ?
C5B C4B C3B . . 111.10(16) ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.36(17) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.9 ?
C5B C6B C7B . . 113.61(16) ?
C5B C6B C1B . . 110.53(15) ?
C7B C6B C1B . . 111.49(16) ?
C5B C6B H6B . . 106.9 ?
C7B C6B H6B . . 106.9 ?
C1B C6B H6B . . 106.9 ?
C8B C7B C6B . . 112.06(17) ?
C8B C7B H7B1 . . 109.2 ?
C6B C7B H7B1 . . 109.2 ?
C8B C7B H7B2 . . 109.2 ?
C6B C7B H7B2 . . 109.2 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 110.95(17) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C8B C9B C10B . . 111.10(17) ?
C8B C9B H9B1 . . 109.4 ?
C10B C9B H9B1 . . 109.4 ?
C8B C9B H9B2 . . 109.4 ?
C10B C9B H9B2 . . 109.4 ?
H9B1 C9B H9B2 . . 108.0 ?
C1B C10B C9B . . 113.55(16) ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10D . . 108.9 ?
C9B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.95(16) ?
C6A C1A C2A C3A . . . . 55.2(2) ?
C1A C2A C3A C4A . . . . -56.3(2) ?
C2A C3A C4A C5A . . . . 54.9(3) ?
C3A C4A C5A C6A . . . . -53.8(2) ?
C4A C5A C6A C7A . . . . -72.5(2) ?
C4A C5A C6A C1A . . . . 52.5(2) ?
C2A C1A C6A C7A . . . . 73.4(2) ?
C10A C1A C6A C7A . . . . -54.0(2) ?
C2A C1A C6A C5A . . . . -52.4(2) ?
C10A C1A C6A C5A . . . . -179.87(18) ?
C5A C6A C7A C8A . . . . -179.47(19) ?
C1A C6A C7A C8A . . . . 55.6(2) ?
C6A C7A C8A C9A . . . . -56.4(3) ?
C7A C8A C9A C10A . . . . 55.5(3) ?
C8A C9A C10A C1A . . . . -54.9(3) ?
C2A C1A C10A C9A . . . . -71.9(2) ?
C6A C1A C10A C9A . . . . 54.4(2) ?
C10B C1B C2B C3B . . . . -179.47(16) ?
C6B C1B C2B C3B . . . . 55.7(2) ?
C1B C2B C3B C4B . . . . -56.4(2) ?
C2B C3B C4B C5B . . . . 56.1(2) ?
C3B C4B C5B C6B . . . . -55.5(2) ?
C4B C5B C6B C7B . . . . -72.2(2) ?
C4B C5B C6B C1B . . . . 54.0(2) ?
C10B C1B C6B C5B . . . . -179.81(17) ?
C2B C1B C6B C5B . . . . -54.0(2) ?
C10B C1B C6B C7B . . . . -52.4(2) ?
C2B C1B C6B C7B . . . . 73.3(2) ?
C5B C6B C7B C8B . . . . -179.12(19) ?
C1B C6B C7B C8B . . . . 55.2(2) ?
C6B C7B C8B C9B . . . . -56.1(2) ?
C7B C8B C9B C10B . . . . 54.9(3) ?
C2B C1B C10B C9B . . . . -72.6(2) ?
C6B C1B C10B C9B . . . . 52.9(2) ?
C8B C9B C10B C1B . . . . -54.4(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_120K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305801'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2665(7)
_cell_length_b                   10.5475(7)
_cell_length_c                   11.9704(9)
_cell_angle_alpha                113.554(2)
_cell_angle_beta                 90.201(3)
_cell_angle_gamma                112.704(2)
_cell_volume                     867.12(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5874
_cell_measurement_theta_min      2.7188
_cell_measurement_theta_max      25.3545
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10269
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'

_reflns_number_total             2823
_reflns_number_gt                2514
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1021
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_number_reflns         2823
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.3364P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7492(3) 0.2000(2) 0.56193(18) 0.0244(5) Uani d . . . 1 . .
H H1A 0.6415 0.1304 0.5798 0.029 Uiso calc U . R 1 . .
C C2A 0.7708(3) 0.3631(2) 0.64099(18) 0.0272(5) Uani d . . . 1 . .
H H2A1 0.8796 0.4359 0.6285 0.033 Uiso calc U . R 1 . .
H H2A2 0.7864 0.3846 0.7297 0.033 Uiso calc U . R 1 . .
C C3A 0.6093(3) 0.3872(3) 0.60774(19) 0.0348(5) Uani d . . . 1 . .
H H3A1 0.5024 0.3219 0.6281 0.042 Uiso calc U . R 1 . .
H H3A2 0.6308 0.4949 0.6577 0.042 Uiso calc U . R 1 . .
C C4A 0.5749(3) 0.3482(3) 0.46996(19) 0.0345(5) Uani d . . . 1 . .
H H4A1 0.4651 0.3577 0.4498 0.041 Uiso calc U . R 1 . .
H H4A2 0.6756 0.4216 0.4516 0.041 Uiso calc U . R 1 . .
C C5A 0.5539(3) 0.1863(3) 0.38955(19) 0.0294(5) Uani d . . . 1 . .
H H5A1 0.5414 0.1678 0.3014 0.035 Uiso calc U . R 1 . .
H H5A2 0.4429 0.113 0.3994 0.035 Uiso calc U . R 1 . .
C C6A 0.7117(3) 0.1563(2) 0.42189(17) 0.0246(5) Uani d . . . 1 . .
H H6A 0.676 0.044 0.3765 0.03 Uiso calc U . R 1 . .
C C7A 0.8800(3) 0.2359(3) 0.38044(19) 0.0346(6) Uani d . . . 1 . .
H H7A1 0.9157 0.3473 0.4211 0.042 Uiso calc U . R 1 . .
H H7A2 0.8543 0.201 0.2896 0.042 Uiso calc U . R 1 . .
C C8A 1.0339(3) 0.2030(3) 0.4126(2) 0.0472(7) Uani d . . . 1 . .
H H8A1 1.1421 0.2608 0.3883 0.057 Uiso calc U . R 1 . .
H H8A2 1.0033 0.093 0.3652 0.057 Uiso calc U . R 1 . .
C C9A 1.0730(3) 0.2478(3) 0.5517(2) 0.0428(6) Uani d . . . 1 . .
H H9A1 1.1674 0.2186 0.5688 0.051 Uiso calc U . R 1 . .
H H9A2 1.1173 0.3598 0.5987 0.051 Uiso calc U . R 1 . .
C C10A 0.9074(3) 0.1700(3) 0.59408(19) 0.0339(5) Uani d . . . 1 . .
H H10A 0.9346 0.2065 0.685 0.041 Uiso calc U . R 1 . .
H H10B 0.8728 0.0587 0.5548 0.041 Uiso calc U . R 1 . .
C C1B 0.5429(3) 0.8011(2) 0.93670(17) 0.0222(4) Uani d . . . 1 . .
H H1B 0.4952 0.8682 0.9222 0.027 Uiso calc U . R 1 . .
C C2B 0.4103(3) 0.6356(2) 0.85708(17) 0.0257(5) Uani d . . . 1 . .
H H2B1 0.3975 0.6161 0.7687 0.031 Uiso calc U . R 1 . .
H H2B2 0.4566 0.5659 0.8661 0.031 Uiso calc U . R 1 . .
C C3B 0.2286(3) 0.6035(3) 0.89550(19) 0.0328(5) Uani d . . . 1 . .
H H3B1 0.147 0.4947 0.8456 0.039 Uiso calc U . R 1 . .
H H3B2 0.1772 0.6662 0.8788 0.039 Uiso calc U . R 1 . .
C C4B 0.2444(3) 0.6398(2) 1.03332(18) 0.0322(5) Uani d . . . 1 . .
H H4B1 0.2838 0.5696 1.0484 0.039 Uiso calc U . R 1 . .
H H4B2 0.1259 0.6236 1.057 0.039 Uiso calc U . R 1 . .
C C5B 0.3778(3) 0.8049(3) 1.11356(18) 0.0282(5) Uani d . . . 1 . .
H H5B1 0.3305 0.8749 1.1061 0.034 Uiso calc U . R 1 . .
H H5B2 0.3908 0.8229 1.2015 0.034 Uiso calc U . R 1 . .
C C6B 0.5602(3) 0.8414(2) 1.07648(17) 0.0230(4) Uani d . . . 1 . .
H H6B 0.6312 0.9543 1.1222 0.028 Uiso calc U . R 1 . .
C C7B 0.6655(3) 0.7663(3) 1.11321(18) 0.0292(5) Uani d . . . 1 . .
H H7B1 0.6804 0.7997 1.204 0.035 Uiso calc U . R 1 . .
H H7B2 0.5965 0.654 1.0722 0.035 Uiso calc U . R 1 . .
C C8B 0.8475(3) 0.8074(3) 1.0767(2) 0.0351(5) Uani d . . . 1 . .
H H8B1 0.9083 0.7533 1.098 0.042 Uiso calc U . R 1 . .
H H8B2 0.9212 0.9185 1.1239 0.042 Uiso calc U . R 1 . .
C C9B 0.8310(3) 0.7641(3) 0.93775(19) 0.0329(5) Uani d . . . 1 . .
H H9B1 0.7698 0.6517 0.8906 0.039 Uiso calc U . R 1 . .
H H9B2 0.9517 0.7987 0.9172 0.039 Uiso calc U . R 1 . .
C C10B 0.7258(3) 0.8369(3) 0.89953(18) 0.0286(5) Uani d . . . 1 . .
H H10C 0.7963 0.949 0.9381 0.034 Uiso calc U . R 1 . .
H H10D 0.71 0.8006 0.8084 0.034 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.532(3) ?
C1A C10A . 1.540(3) ?
C1A C6A . 1.545(3) ?
C1A H1A . 1.0 ?
C2A C3A . 1.532(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.528(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.526(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.538(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.524(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.526(4) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.532(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.509(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1B C10B . 1.524(3) ?
C1B C2B . 1.531(3) ?
C1B C6B . 1.544(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.522(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.530(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.531(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.520(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.545(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.515(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.529(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.533(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.54(18) ?
C2A C1A C6A . . 111.57(16) ?
C10A C1A C6A . . 110.71(17) ?
C2A C1A H1A . . 106.9 ?
C10A C1A H1A . . 106.9 ?
C6A C1A H1A . . 106.9 ?
C1A C2A C3A . . 111.84(19) ?
C1A C2A H2A1 . . 109.2 ?
C3A C2A H2A1 . . 109.2 ?
C1A C2A H2A2 . . 109.2 ?
C3A C2A H2A2 . . 109.2 ?
H2A1 C2A H2A2 . . 107.9 ?
C4A C3A C2A . . 111.08(18) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.06(18) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 113.30(19) ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.7 ?
C7A C6A C5A . . 112.88(18) ?
C7A C6A C1A . . 110.91(16) ?
C5A C6A C1A . . 110.82(17) ?
C7A C6A H6A . . 107.3 ?
C5A C6A H6A . . 107.3 ?
C1A C6A H6A . . 107.3 ?
C6A C7A C8A . . 111.79(19) ?
C6A C7A H7A1 . . 109.3 ?
C8A C7A H7A1 . . 109.3 ?
C6A C7A H7A2 . . 109.3 ?
C8A C7A H7A2 . . 109.3 ?
H7A1 C7A H7A2 . . 107.9 ?
C7A C8A C9A . . 111.32(19) ?
C7A C8A H8A1 . . 109.4 ?
C9A C8A H8A1 . . 109.4 ?
C7A C8A H8A2 . . 109.4 ?
C9A C8A H8A2 . . 109.4 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.90(18) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.0 ?
C9A C10A C1A . . 112.73(18) ?
C9A C10A H10A . . 109.0 ?
C1A C10A H10A . . 109.0 ?
C9A C10A H10B . . 109.0 ?
C1A C10A H10B . . 109.0 ?
H10A C10A H10B . . 107.8 ?
C10B C1B C2B . . 112.11(18) ?
C10B C1B C6B . . 110.46(16) ?
C2B C1B C6B . . 111.90(16) ?
C10B C1B H1B . . 107.4 ?
C2B C1B H1B . . 107.4 ?
C6B C1B H1B . . 107.4 ?
C3B C2B C1B . . 110.95(18) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.98(17) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.09(17) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.40(18) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.9 ?
C5B C6B C1B . . 110.52(16) ?
C5B C6B C7B . . 113.47(16) ?
C1B C6B C7B . . 111.49(16) ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.89(17) ?
C8B C7B H7B1 . . 109.2 ?
C6B C7B H7B1 . . 109.2 ?
C8B C7B H7B2 . . 109.2 ?
C6B C7B H7B2 . . 109.2 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 110.96(18) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C8B C9B C10B . . 110.94(18) ?
C8B C9B H9B1 . . 109.5 ?
C10B C9B H9B1 . . 109.5 ?
C8B C9B H9B2 . . 109.5 ?
C10B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 108.0 ?
C1B C10B C9B . . 113.60(16) ?
C1B C10B H10C . . 108.8 ?
C9B C10B H10C . . 108.8 ?
C1B C10B H10D . . 108.8 ?
C9B C10B H10D . . 108.8 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.92(16) ?
C6A C1A C2A C3A . . . . 55.1(2) ?
C1A C2A C3A C4A . . . . -56.3(2) ?
C2A C3A C4A C5A . . . . 55.1(3) ?
C3A C4A C5A C6A . . . . -54.2(3) ?
C4A C5A C6A C7A . . . . -72.5(2) ?
C4A C5A C6A C1A . . . . 52.6(2) ?
C2A C1A C6A C7A . . . . 73.8(2) ?
C10A C1A C6A C7A . . . . -53.7(2) ?
C2A C1A C6A C5A . . . . -52.4(2) ?
C10A C1A C6A C5A . . . . -179.93(18) ?
C5A C6A C7A C8A . . . . -179.51(19) ?
C1A C6A C7A C8A . . . . 55.4(3) ?
C6A C7A C8A C9A . . . . -56.1(3) ?
C7A C8A C9A C10A . . . . 55.2(3) ?
C8A C9A C10A C1A . . . . -54.9(3) ?
C2A C1A C10A C9A . . . . -72.1(2) ?
C6A C1A C10A C9A . . . . 54.3(2) ?
C10B C1B C2B C3B . . . . -179.52(16) ?
C6B C1B C2B C3B . . . . 55.7(2) ?
C1B C2B C3B C4B . . . . -56.4(2) ?
C2B C3B C4B C5B . . . . 55.9(3) ?
C3B C4B C5B C6B . . . . -55.2(2) ?
C4B C5B C6B C1B . . . . 53.8(2) ?
C4B C5B C6B C7B . . . . -72.3(2) ?
C10B C1B C6B C5B . . . . -179.72(18) ?
C2B C1B C6B C5B . . . . -54.1(2) ?
C10B C1B C6B C7B . . . . -52.5(2) ?
C2B C1B C6B C7B . . . . 73.1(2) ?
C5B C6B C7B C8B . . . . -179.0(2) ?
C1B C6B C7B C8B . . . . 55.4(2) ?
C6B C7B C8B C9B . . . . -56.4(3) ?
C7B C8B C9B C10B . . . . 55.1(3) ?
C2B C1B C10B C9B . . . . -72.6(2) ?
C6B C1B C10B C9B . . . . 52.9(2) ?
C8B C9B C10B C1B . . . . -54.4(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_140K_cd_aP
_database_code_depnum_ccdc_archive 'CCDC 2305807'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2775(4)
_cell_length_b                   10.5829(4)
_cell_length_c                   11.9879(5)
_cell_angle_alpha                113.5061(11)
_cell_angle_beta                 90.1124(13)
_cell_angle_gamma                112.8047(12)
_cell_volume                     872.36(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5745
_cell_measurement_theta_min      2.7165
_cell_measurement_theta_max      25.3378
_cell_measurement_temperature    140.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      140.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10556
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          'Refined as a 2-component twin.,Twin'

_reflns_number_total             2863
_reflns_number_gt                2473
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1124
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         2863
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+0.2516P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7471(3) 0.2006(3) 0.5626(2) 0.0284(5) Uani d . . . 1 . .
H H1A 0.6381 0.1318 0.58 0.034 Uiso calc U . R 1 . .
C C2A 0.7703(3) 0.3633(3) 0.64139(19) 0.0324(5) Uani d . . . 1 . .
H H2A1 0.7838 0.3841 0.7299 0.039 Uiso calc U . R 1 . .
H H2A2 0.8803 0.4355 0.6297 0.039 Uiso calc U . R 1 . .
C C3A 0.6118(4) 0.3885(3) 0.6070(2) 0.0414(6) Uani d . . . 1 . .
H H3A1 0.634 0.4959 0.6568 0.05 Uiso calc U . R 1 . .
H H3A2 0.5036 0.3236 0.6266 0.05 Uiso calc U . R 1 . .
C C4A 0.5805(4) 0.3503(3) 0.4694(2) 0.0421(6) Uani d . . . 1 . .
H H4A1 0.4725 0.3615 0.4485 0.05 Uiso calc U . R 1 . .
H H4A2 0.6832 0.4226 0.4516 0.05 Uiso calc U . R 1 . .
C C5A 0.5571(3) 0.1885(3) 0.3897(2) 0.0341(6) Uani d . . . 1 . .
H H5A1 0.5457 0.1699 0.3017 0.041 Uiso calc U . R 1 . .
H H5A2 0.445 0.1164 0.3995 0.041 Uiso calc U . R 1 . .
C C6A 0.7119(3) 0.1569(3) 0.42255(19) 0.0284(5) Uani d . . . 1 . .
H H6A 0.6746 0.0447 0.3776 0.034 Uiso calc U . R 1 . .
C C7A 0.8836(4) 0.2349(3) 0.3818(2) 0.0397(6) Uani d . . . 1 . .
H H7A1 0.8596 0.2002 0.2911 0.048 Uiso calc U . R 1 . .
H H7A2 0.9212 0.3463 0.4221 0.048 Uiso calc U . R 1 . .
C C8A 1.0332(4) 0.2003(4) 0.4148(3) 0.0550(8) Uani d . . . 1 . .
H H8A1 1.1428 0.2568 0.3908 0.066 Uiso calc U . R 1 . .
H H8A2 1.001 0.0903 0.3677 0.066 Uiso calc U . R 1 . .
C C9A 1.0704(3) 0.2445(3) 0.5535(2) 0.0495(7) Uani d . . . 1 . .
H H9A1 1.1624 0.2135 0.5709 0.059 Uiso calc U . R 1 . .
H H9A2 1.1171 0.3564 0.6004 0.059 Uiso calc U . R 1 . .
C C10A 0.9027(3) 0.1693(3) 0.5960(2) 0.0387(6) Uani d . . . 1 . .
H H10A 0.929 0.2065 0.6869 0.046 Uiso calc U . R 1 . .
H H10B 0.8663 0.0581 0.5577 0.046 Uiso calc U . R 1 . .
C C1B 0.5442(3) 0.8010(2) 0.93683(19) 0.0256(5) Uani d . . . 1 A 2
H H1B 0.4988 0.8686 0.9215 0.031 Uiso calc U . R 1 A 2
C C2B 0.4093(3) 0.6359(2) 0.85772(18) 0.0298(5) Uani d . . . 1 A 2
H H2B1 0.3984 0.6156 0.7693 0.036 Uiso calc U . R 1 A 2
H H2B2 0.4529 0.5657 0.8682 0.036 Uiso calc U . R 1 A 2
C C3B 0.2268(3) 0.6064(3) 0.8948(2) 0.0402(6) Uani d . . . 1 A 2
H H3B1 0.1441 0.4983 0.8451 0.048 Uiso calc U . R 1 A 2
H H3B2 0.1781 0.6697 0.8769 0.048 Uiso calc U . R 1 A 2
C C4B 0.2394(3) 0.6434(3) 1.03227(18) 0.0394(6) Uani d . . . 1 A 2
H H4B1 0.2751 0.5723 1.0484 0.047 Uiso calc U . R 1 A 2
H H4B2 0.1208 0.6296 1.055 0.047 Uiso calc U . R 1 A 2
C C5B 0.3753(3) 0.8072(3) 1.1123(2) 0.0343(6) Uani d . . . 1 A 2
H H5B1 0.3308 0.8782 1.1045 0.041 Uiso calc U . R 1 A 2
H H5B2 0.3867 0.8251 1.2002 0.041 Uiso calc U . R 1 A 2
C C6B 0.5583(3) 0.8412(2) 1.07605(19) 0.0269(5) Uani d . . . 1 A 2
H H6B 0.6305 0.9536 1.1215 0.032 Uiso calc U . R 1 A 2
C C7B 0.6592(4) 0.7657(3) 1.1146(2) 0.0370(6) Uani d . . . 1 A 2
H H7B1 0.6727 0.7998 1.2053 0.044 Uiso calc U . R 1 A 2
H H7B2 0.5889 0.6539 1.0742 0.044 Uiso calc U . R 1 A 2
C C8B 0.8431(4) 0.8051(4) 1.0788(3) 0.0450(7) Uani d . . . 1 A 2
H H8B1 0.9019 0.7508 1.1012 0.054 Uiso calc U . R 1 A 2
H H8B2 0.9176 0.9157 1.1256 0.054 Uiso calc U . R 1 A 2
C C9B 0.8290(3) 0.7612(3) 0.9401(2) 0.0422(6) Uani d . . . 1 A 2
H H9B1 0.9502 0.7944 0.9202 0.051 Uiso calc U . R 1 A 2
H H9B2 0.7666 0.6492 0.8934 0.051 Uiso calc U . R 1 A 2
C C10B 0.7276(3) 0.8345(3) 0.9007(2) 0.0352(6) Uani d . . . 1 A 2
H H10C 0.7995 0.946 0.9388 0.042 Uiso calc U . R 1 A 2
H H10D 0.713 0.7978 0.8097 0.042 Uiso calc U . R 1 A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.529(3) ?
C1A C10A . 1.538(3) ?
C1A C6A . 1.547(3) ?
C1A H1A . 1.0 ?
C2A C3A . 1.523(4) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.529(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.523(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.531(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.535(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.513(4) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.531(4) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.513(4) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1B C10B . 1.525(3) ?
C1B C2B . 1.536(3) ?
C1B C6B . 1.541(3) ?
C1B H1B . 1.0 ?
C2B C3B . 1.524(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.528(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.533(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.523(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.537(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.526(4) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.528(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.525(4) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.4(2) ?
C2A C1A C6A . . 111.87(18) ?
C10A C1A C6A . . 110.76(19) ?
C2A C1A H1A . . 106.8 ?
C10A C1A H1A . . 106.8 ?
C6A C1A H1A . . 106.8 ?
C3A C2A C1A . . 111.6(2) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.1(2) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 110.96(19) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 113.2(2) ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.4(2) ?
C5A C6A C1A . . 110.61(19) ?
C7A C6A C1A . . 110.74(18) ?
C5A C6A H6A . . 107.3 ?
C7A C6A H6A . . 107.3 ?
C1A C6A H6A . . 107.3 ?
C8A C7A C6A . . 111.9(2) ?
C8A C7A H7A1 . . 109.2 ?
C6A C7A H7A1 . . 109.2 ?
C8A C7A H7A2 . . 109.2 ?
C6A C7A H7A2 . . 109.2 ?
H7A1 C7A H7A2 . . 107.9 ?
C7A C8A C9A . . 111.6(2) ?
C7A C8A H8A1 . . 109.3 ?
C9A C8A H8A1 . . 109.3 ?
C7A C8A H8A2 . . 109.3 ?
C9A C8A H8A2 . . 109.3 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 111.0(2) ?
C10A C9A H9A1 . . 109.4 ?
C8A C9A H9A1 . . 109.4 ?
C10A C9A H9A2 . . 109.4 ?
C8A C9A H9A2 . . 109.4 ?
H9A1 C9A H9A2 . . 108.0 ?
C9A C10A C1A . . 112.93(19) ?
C9A C10A H10A . . 109.0 ?
C1A C10A H10A . . 109.0 ?
C9A C10A H10B . . 109.0 ?
C1A C10A H10B . . 109.0 ?
H10A C10A H10B . . 107.8 ?
C10B C1B C2B . . 112.3(2) ?
C10B C1B C6B . . 110.65(18) ?
C2B C1B C6B . . 111.47(17) ?
C10B C1B H1B . . 107.4 ?
C2B C1B H1B . . 107.4 ?
C6B C1B H1B . . 107.4 ?
C3B C2B C1B . . 111.1(2) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 111.0(2) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.14(19) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.6(2) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.23(18) ?
C5B C6B C1B . . 110.79(18) ?
C7B C6B C1B . . 111.77(19) ?
C5B C6B H6B . . 106.9 ?
C7B C6B H6B . . 106.9 ?
C1B C6B H6B . . 106.9 ?
C8B C7B C6B . . 111.50(19) ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C9B . . 111.1(2) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 110.8(2) ?
C10B C9B H9B1 . . 109.5 ?
C8B C9B H9B1 . . 109.5 ?
C10B C9B H9B2 . . 109.5 ?
C8B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 108.1 ?
C1B C10B C9B . . 113.70(17) ?
C1B C10B H10C . . 108.8 ?
C9B C10B H10C . . 108.8 ?
C1B C10B H10D . . 108.8 ?
C9B C10B H10D . . 108.8 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.90(18) ?
C6A C1A C2A C3A . . . . 55.0(2) ?
C1A C2A C3A C4A . . . . -56.3(3) ?
C2A C3A C4A C5A . . . . 55.6(3) ?
C3A C4A C5A C6A . . . . -54.7(3) ?
C4A C5A C6A C7A . . . . -72.3(2) ?
C4A C5A C6A C1A . . . . 52.7(3) ?
C2A C1A C6A C5A . . . . -52.4(3) ?
C10A C1A C6A C5A . . . . -179.9(2) ?
C2A C1A C6A C7A . . . . 74.2(3) ?
C10A C1A C6A C7A . . . . -53.3(3) ?
C5A C6A C7A C8A . . . . -179.6(2) ?
C1A C6A C7A C8A . . . . 55.4(3) ?
C6A C7A C8A C9A . . . . -56.1(3) ?
C7A C8A C9A C10A . . . . 54.9(3) ?
C8A C9A C10A C1A . . . . -54.3(3) ?
C2A C1A C10A C9A . . . . -72.9(2) ?
C6A C1A C10A C9A . . . . 53.8(3) ?
C10B C1B C2B C3B . . . . -179.27(17) ?
C6B C1B C2B C3B . . . . 55.9(2) ?
C1B C2B C3B C4B . . . . -56.5(3) ?
C2B C3B C4B C5B . . . . 55.5(3) ?
C3B C4B C5B C6B . . . . -54.6(3) ?
C4B C5B C6B C7B . . . . -72.9(2) ?
C4B C5B C6B C1B . . . . 53.6(3) ?
C10B C1B C6B C5B . . . . -179.7(2) ?
C2B C1B C6B C5B . . . . -54.0(3) ?
C10B C1B C6B C7B . . . . -52.5(2) ?
C2B C1B C6B C7B . . . . 73.3(2) ?
C5B C6B C7B C8B . . . . -178.9(2) ?
C1B C6B C7B C8B . . . . 55.1(3) ?
C6B C7B C8B C9B . . . . -56.3(3) ?
C7B C8B C9B C10B . . . . 55.2(3) ?
C2B C1B C10B C9B . . . . -72.5(2) ?
C6B C1B C10B C9B . . . . 52.8(3) ?
C8B C9B C10B C1B . . . . -54.4(3) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t_Dec_k200K_200K
_database_code_depnum_ccdc_archive 'CCDC 2305792'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_t_Dec_k200K_200K    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.930 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        trans-Decalin
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          243

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.3191(2)
_cell_length_b                   10.5640(4)
_cell_length_c                   7.8580(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.7843(14)
_cell_angle_gamma                90
_cell_volume                     441.51(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3620
_cell_measurement_theta_min      3.2314
_cell_measurement_theta_max      25.3477
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             156

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            5127
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             727
_reflns_number_gt                671
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0963
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_number_reflns         727
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.0772P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.127
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.21(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.36926(18) 0.52838(9) 0.51625(13) 0.0311(4) Uani d . . . 1 . .
H H1 0.2415 0.4666 0.4725 0.037 Uiso calc U . R 1 . .
C C2 0.3330(2) 0.65183(10) 0.41650(14) 0.0370(4) Uani d . . . 1 . .
H H2A 0.1596 0.6831 0.433 0.044 Uiso calc U . R 1 . .
H H2B 0.4505 0.7165 0.4621 0.044 Uiso calc U . R 1 . .
C C3 0.3783(2) 0.63489(11) 0.22736(15) 0.0397(4) Uani d . . . 1 . .
H H3A 0.3636 0.7178 0.1694 0.048 Uiso calc U . R 1 . .
H H3B 0.2486 0.5778 0.1784 0.048 Uiso calc U . R 1 . .
C C4 0.6385(2) 0.57937(11) 0.19642(14) 0.0388(4) Uani d . . . 1 . .
H H4A 0.7687 0.6408 0.2336 0.047 Uiso calc U . R 1 . .
H H4B 0.6594 0.5639 0.0732 0.047 Uiso calc U . R 1 . .
C C5 0.6741(2) 0.45527(10) 0.29376(14) 0.0368(4) Uani d . . . 1 . .
H H5A 0.5552 0.3913 0.2479 0.044 Uiso calc U . R 1 . .
H H5B 0.8469 0.4235 0.2761 0.044 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C5 3_666 1.5236(15) ?
C1 C2 . 1.5323(15) ?
C1 C1 3_666 1.5392(19) ?
C1 H1 . 1.0 ?
C2 C3 . 1.5194(16) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.5259(16) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.5283(15) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 C1 C2 3_666 . 112.65(9) ?
C5 C1 C1 3_666 3_666 110.86(10) ?
C2 C1 C1 . 3_666 110.74(11) ?
C5 C1 H1 3_666 . 107.4 ?
C2 C1 H1 . . 107.4 ?
C1 C1 H1 3_666 . 107.4 ?
C3 C2 C1 . . 112.31(9) ?
C3 C2 H2A . . 109.1 ?
C1 C2 H2A . . 109.1 ?
C3 C2 H2B . . 109.1 ?
C1 C2 H2B . . 109.1 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 110.94(9) ?
C2 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 110.88(9) ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C5 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C1 C5 C4 3_666 . 111.95(9) ?
C1 C5 H5A 3_666 . 109.2 ?
C4 C5 H5A . . 109.2 ?
C1 C5 H5B 3_666 . 109.2 ?
C4 C5 H5B . . 109.2 ?
H5A C5 H5B . . 107.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 3_666 . . . 179.63(8) ?
C1 C1 C2 C3 3_666 . . . 54.83(13) ?
C1 C2 C3 C4 . . . . -55.52(12) ?
C2 C3 C4 C5 . . . . 55.39(12) ?
C3 C4 C5 C1 . . . 3_666 -56.15(12) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_100K_cd_aP
_database_code_depnum_ccdc_archive 'CCDC 2305793'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_c_Dec_k180K_100K_cd_aP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.959 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        'cis-Decalin (LT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2602(9)
_cell_length_b                   10.5243(9)
_cell_length_c                   11.9532(12)
_cell_angle_alpha                113.547(3)
_cell_angle_beta                 90.225(3)
_cell_angle_gamma                112.687(3)
_cell_volume                     863.42(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5831
_cell_measurement_theta_min      2.7207
_cell_measurement_theta_max      25.3688
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            9821
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          'Refined as a 2-component twin.,Twin'

_reflns_number_total             2761
_reflns_number_gt                2463
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0990
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_number_reflns         2761
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.3970P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7499(3) 0.1997(2) 0.56171(18) 0.0216(5) Uani d . . . 1 . .
H H1A 0.6429 0.1296 0.5799 0.026 Uiso calc U . R 1 . .
C C2A 0.7708(3) 0.3632(3) 0.64127(18) 0.0245(5) Uani d . . . 1 . .
H H2A1 0.7872 0.3847 0.7301 0.029 Uiso calc U . R 1 . .
H H2A2 0.879 0.4365 0.6285 0.029 Uiso calc U . R 1 . .
C C3A 0.6079(3) 0.3866(3) 0.60855(19) 0.0301(5) Uani d . . . 1 . .
H H3A1 0.5017 0.3208 0.6293 0.036 Uiso calc U . R 1 . .
H H3A2 0.629 0.4944 0.6588 0.036 Uiso calc U . R 1 . .
C C4A 0.5719(3) 0.3474(3) 0.47033(18) 0.0296(5) Uani d . . . 1 . .
H H4A1 0.4613 0.3563 0.4506 0.035 Uiso calc U . R 1 . .
H H4A2 0.6718 0.4212 0.4516 0.035 Uiso calc U . R 1 . .
C C5A 0.5517(3) 0.1851(3) 0.38950(19) 0.0259(5) Uani d . . . 1 . .
H H5A1 0.5383 0.1664 0.3013 0.031 Uiso calc U . R 1 . .
H H5A2 0.4413 0.1112 0.3997 0.031 Uiso calc U . R 1 . .
C C6A 0.7112(3) 0.1557(2) 0.42141(17) 0.0215(4) Uani d . . . 1 . .
H H6A 0.6764 0.0434 0.3757 0.026 Uiso calc U . R 1 . .
C C7A 0.8784(3) 0.2367(3) 0.37960(19) 0.0307(5) Uani d . . . 1 . .
H H7A1 0.9132 0.3482 0.4205 0.037 Uiso calc U . R 1 . .
H H7A2 0.8521 0.2018 0.2887 0.037 Uiso calc U . R 1 . .
C C8A 1.0336(3) 0.2046(3) 0.4114(2) 0.0407(6) Uani d . . . 1 . .
H H8A1 1.1411 0.2626 0.3864 0.049 Uiso calc U . R 1 . .
H H8A2 1.0034 0.0943 0.3639 0.049 Uiso calc U . R 1 . .
C C9A 1.0746(3) 0.2498(3) 0.5505(2) 0.0378(6) Uani d . . . 1 . .
H H9A1 1.1701 0.2213 0.5671 0.045 Uiso calc U . R 1 . .
H H9A2 1.1182 0.362 0.5976 0.045 Uiso calc U . R 1 . .
C C10A 0.9095(3) 0.1707(3) 0.59347(18) 0.0297(5) Uani d . . . 1 . .
H H10A 0.9374 0.2073 0.6845 0.036 Uiso calc U . R 1 . .
H H10B 0.8758 0.0593 0.554 0.036 Uiso calc U . R 1 . .
C C1B 0.5425(3) 0.8012(2) 0.93664(17) 0.0199(4) Uani d . . . 1 . .
H H1B 0.4939 0.8683 0.9227 0.024 Uiso calc U . R 1 . .
C C2B 0.4100(3) 0.6355(2) 0.85727(17) 0.0224(5) Uani d . . . 1 . .
H H2B1 0.3966 0.616 0.7688 0.027 Uiso calc U . R 1 . .
H H2B2 0.4571 0.5659 0.8661 0.027 Uiso calc U . R 1 . .
C C3B 0.2289(3) 0.6025(3) 0.89588(18) 0.0280(5) Uani d . . . 1 . .
H H3B1 0.1476 0.4934 0.8458 0.034 Uiso calc U . R 1 . .
H H3B2 0.1766 0.6652 0.8797 0.034 Uiso calc U . R 1 . .
C C4B 0.2462(3) 0.6385(3) 1.03399(17) 0.0273(5) Uani d . . . 1 . .
H H4B1 0.1278 0.6215 1.0582 0.033 Uiso calc U . R 1 . .
H H4B2 0.2871 0.5686 1.0486 0.033 Uiso calc U . R 1 . .
C C5B 0.3787(3) 0.8041(3) 1.11404(18) 0.0246(5) Uani d . . . 1 . .
H H5B1 0.3306 0.8737 1.1064 0.03 Uiso calc U . R 1 . .
H H5B2 0.392 0.8224 1.2022 0.03 Uiso calc U . R 1 . .
C C6B 0.5610(3) 0.8411(2) 1.07669(17) 0.0209(4) Uani d . . . 1 . .
H H6B 0.6317 0.9543 1.1226 0.025 Uiso calc U . R 1 . .
C C7B 0.6672(3) 0.7661(3) 1.11298(18) 0.0245(5) Uani d . . . 1 . .
H H7B1 0.6825 0.7995 1.2039 0.029 Uiso calc U . R 1 . .
H H7B2 0.5985 0.6536 1.0718 0.029 Uiso calc U . R 1 . .
C C8B 0.8496(3) 0.8080(3) 1.0760(2) 0.0299(5) Uani d . . . 1 . .
H H8B1 0.9107 0.7534 1.0965 0.036 Uiso calc U . R 1 . .
H H8B2 0.9233 0.9192 1.1236 0.036 Uiso calc U . R 1 . .
C C9B 0.8314(3) 0.7653(3) 0.93667(18) 0.0277(5) Uani d . . . 1 . .
H H9B1 0.7705 0.6527 0.8892 0.033 Uiso calc U . R 1 . .
H H9B2 0.9518 0.8004 0.9157 0.033 Uiso calc U . R 1 . .
C C10B 0.7250(3) 0.8379(3) 0.89906(18) 0.0250(5) Uani d . . . 1 . .
H H10C 0.7951 0.9503 0.9378 0.03 Uiso calc U . R 1 . .
H H10D 0.7086 0.8018 0.8078 0.03 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.535(3) ?
C1A C10A . 1.542(3) ?
C1A C6A . 1.546(3) ?
C1A H1A . 1.0 ?
C2A C3A . 1.534(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.531(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.530(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.543(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.523(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.528(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.531(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.513(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1B C10B . 1.523(3) ?
C1B C2B . 1.528(3) ?
C1B C6B . 1.546(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.518(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.532(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.529(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.520(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.544(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.519(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.532(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.533(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.44(18) ?
C2A C1A C6A . . 111.60(16) ?
C10A C1A C6A . . 110.73(17) ?
C2A C1A H1A . . 106.9 ?
C10A C1A H1A . . 106.9 ?
C6A C1A H1A . . 106.9 ?
C3A C2A C1A . . 111.84(18) ?
C3A C2A H2A1 . . 109.2 ?
C1A C2A H2A1 . . 109.2 ?
C3A C2A H2A2 . . 109.2 ?
C1A C2A H2A2 . . 109.2 ?
H2A1 C2A H2A2 . . 107.9 ?
C4A C3A C2A . . 111.17(17) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 110.98(17) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 113.31(18) ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.7 ?
C7A C6A C5A . . 112.69(17) ?
C7A C6A C1A . . 110.92(16) ?
C5A C6A C1A . . 110.81(16) ?
C7A C6A H6A . . 107.4 ?
C5A C6A H6A . . 107.4 ?
C1A C6A H6A . . 107.4 ?
C6A C7A C8A . . 111.57(19) ?
C6A C7A H7A1 . . 109.3 ?
C8A C7A H7A1 . . 109.3 ?
C6A C7A H7A2 . . 109.3 ?
C8A C7A H7A2 . . 109.3 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 111.50(18) ?
C7A C8A H8A1 . . 109.3 ?
C9A C8A H8A1 . . 109.3 ?
C7A C8A H8A2 . . 109.3 ?
C9A C8A H8A2 . . 109.3 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.69(18) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 112.65(17) ?
C9A C10A H10A . . 109.1 ?
C1A C10A H10A . . 109.1 ?
C9A C10A H10B . . 109.1 ?
C1A C10A H10B . . 109.1 ?
H10A C10A H10B . . 107.8 ?
C10B C1B C2B . . 112.30(17) ?
C10B C1B C6B . . 110.37(16) ?
C2B C1B C6B . . 111.75(16) ?
C10B C1B H1B . . 107.4 ?
C2B C1B H1B . . 107.4 ?
C6B C1B H1B . . 107.4 ?
C3B C2B C1B . . 111.18(18) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.74(17) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.1 ?
C5B C4B C3B . . 110.99(17) ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.29(17) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.9 ?
C5B C6B C7B . . 113.55(16) ?
C5B C6B C1B . . 110.32(16) ?
C7B C6B C1B . . 111.68(16) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.91(17) ?
C8B C7B H7B1 . . 109.2 ?
C6B C7B H7B1 . . 109.2 ?
C8B C7B H7B2 . . 109.2 ?
C6B C7B H7B2 . . 109.2 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 110.69(17) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.1 ?
C8B C9B C10B . . 111.24(18) ?
C8B C9B H9B1 . . 109.4 ?
C10B C9B H9B1 . . 109.4 ?
C8B C9B H9B2 . . 109.4 ?
C10B C9B H9B2 . . 109.4 ?
H9B1 C9B H9B2 . . 108.0 ?
C1B C10B C9B . . 113.58(16) ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10C . . 108.8 ?
C1B C10B H10D . . 108.8 ?
C9B C10B H10D . . 108.8 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.94(16) ?
C6A C1A C2A C3A . . . . 55.1(2) ?
C1A C2A C3A C4A . . . . -56.3(2) ?
C2A C3A C4A C5A . . . . 55.1(3) ?
C3A C4A C5A C6A . . . . -54.1(2) ?
C4A C5A C6A C7A . . . . -72.3(2) ?
C4A C5A C6A C1A . . . . 52.7(2) ?
C2A C1A C6A C7A . . . . 73.5(2) ?
C10A C1A C6A C7A . . . . -53.9(2) ?
C2A C1A C6A C5A . . . . -52.5(2) ?
C10A C1A C6A C5A . . . . -179.87(18) ?
C5A C6A C7A C8A . . . . -179.53(19) ?
C1A C6A C7A C8A . . . . 55.6(2) ?
C6A C7A C8A C9A . . . . -56.4(3) ?
C7A C8A C9A C10A . . . . 55.4(3) ?
C8A C9A C10A C1A . . . . -54.8(3) ?
C2A C1A C10A C9A . . . . -72.0(2) ?
C6A C1A C10A C9A . . . . 54.3(2) ?
C10B C1B C2B C3B . . . . -179.45(16) ?
C6B C1B C2B C3B . . . . 55.9(2) ?
C1B C2B C3B C4B . . . . -56.5(2) ?
C2B C3B C4B C5B . . . . 56.1(2) ?
C3B C4B C5B C6B . . . . -55.8(2) ?
C4B C5B C6B C7B . . . . -72.0(2) ?
C4B C5B C6B C1B . . . . 54.2(2) ?
C10B C1B C6B C5B . . . . -179.91(18) ?
C2B C1B C6B C5B . . . . -54.2(2) ?
C10B C1B C6B C7B . . . . -52.6(2) ?
C2B C1B C6B C7B . . . . 73.1(2) ?
C5B C6B C7B C8B . . . . -179.04(19) ?
C1B C6B C7B C8B . . . . 55.4(2) ?
C6B C7B C8B C9B . . . . -56.1(2) ?
C7B C8B C9B C10B . . . . 54.9(3) ?
C2B C1B C10B C9B . . . . -72.5(2) ?
C6B C1B C10B C9B . . . . 52.9(2) ?
C8B C9B C10B C1B . . . . -54.5(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_140K_cd_mI
_database_code_depnum_ccdc_archive 'CCDC 2305808'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (LT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9735(7)
_cell_length_b                   8.2678(5)
_cell_length_c                   17.9172(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.3605(17)
_cell_angle_gamma                90
_cell_volume                     1738.95(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5732
_cell_measurement_theta_min      2.7230
_cell_measurement_theta_max      25.3839
_cell_measurement_temperature    140.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      140.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            9991
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1522
_reflns_number_gt                1360
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1198
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_number_reflns         1522
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+1.7797P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65554(11) 0.36443(18) 0.57879(8) 0.0271(4) Uani d . . . 1 . .
H H1 0.6445 0.347 0.5226 0.032 Uiso calc U . R 1 . .
C C2 0.73351(13) 0.2287(2) 0.61718(9) 0.0386(4) Uani d . . . 1 . .
H H2A 0.8071 0.2337 0.6 0.046 Uiso calc U . R 1 . .
H H2B 0.7489 0.2448 0.673 0.046 Uiso calc U . R 1 . .
C C3 0.68029(16) 0.0629(2) 0.59852(11) 0.0497(5) Uani d . . . 1 . .
H H3A 0.7313 -0.021 0.6261 0.06 Uiso calc U . R 1 . .
H H3B 0.6719 0.0422 0.5433 0.06 Uiso calc U . R 1 . .
C C4 0.56374(16) 0.0515(2) 0.62074(11) 0.0460(5) Uani d . . . 1 . .
H H4A 0.5288 -0.0546 0.6046 0.055 Uiso calc U . R 1 . .
H H4B 0.5731 0.0593 0.6768 0.055 Uiso calc U . R 1 . .
C C5 0.48595(13) 0.1857(2) 0.58371(9) 0.0373(4) Uani d . . . 1 . .
H H5A 0.4134 0.18 0.6021 0.045 Uiso calc U . R 1 . .
H H5B 0.4685 0.168 0.528 0.045 Uiso calc U . R 1 . .
C C6 0.53694(11) 0.35455(18) 0.59995(8) 0.0264(3) Uani d . . . 1 . .
H H6 0.4863 0.4315 0.5658 0.032 Uiso calc U . R 1 . .
C C7 0.54012(12) 0.41002(19) 0.68180(8) 0.0303(4) Uani d . . . 1 . .
H H7A 0.4619 0.4087 0.6922 0.036 Uiso calc U . R 1 . .
H H7B 0.587 0.3336 0.7174 0.036 Uiso calc U . R 1 . .
C C8 0.58943(14) 0.5796(2) 0.69557(10) 0.0409(4) Uani d . . . 1 . .
H H8A 0.5936 0.6097 0.7495 0.049 Uiso calc U . R 1 . .
H H8B 0.5386 0.6578 0.6635 0.049 Uiso calc U . R 1 . .
C C9 0.70829(14) 0.5884(2) 0.67675(9) 0.0417(4) Uani d . . . 1 . .
H H9A 0.7367 0.7011 0.6831 0.05 Uiso calc U . R 1 . .
H H9B 0.7611 0.5191 0.7125 0.05 Uiso calc U . R 1 . .
C C10 0.70641(13) 0.5329(2) 0.59524(9) 0.0344(4) Uani d . . . 1 . .
H H10A 0.6615 0.6111 0.5595 0.041 Uiso calc U . R 1 . .
H H10B 0.7852 0.533 0.586 0.041 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.526(2) ?
C1 C2 . 1.534(2) ?
C1 C6 . 1.5423(18) ?
C1 H1 . 1.0 ?
C2 C3 . 1.520(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.528(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.515(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.529(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.530(2) ?
C6 H6 . 1.0 ?
C7 C8 . 1.523(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.528(2) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.527(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.39(12) ?
C10 C1 C6 . . 110.66(12) ?
C2 C1 C6 . . 111.08(12) ?
C10 C1 H1 . . 107.1 ?
C2 C1 H1 . . 107.1 ?
C6 C1 H1 . . 107.1 ?
C3 C2 C1 . . 111.67(13) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 111.30(14) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.79(13) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.42(13) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C5 C6 C7 . . 112.94(12) ?
C5 C6 C1 . . 110.74(12) ?
C7 C6 C1 . . 111.69(11) ?
C5 C6 H6 . . 107.0 ?
C7 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.53(12) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 110.88(13) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.98(13) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C1 C10 C9 . . 112.92(13) ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10B . . 109.0 ?
C9 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.28(12) ?
C6 C1 C2 C3 . . . . 55.36(16) ?
C1 C2 C3 C4 . . . . -56.43(19) ?
C2 C3 C4 C5 . . . . 55.1(2) ?
C3 C4 C5 C6 . . . . -54.43(19) ?
C4 C5 C6 C7 . . . . -72.62(16) ?
C4 C5 C6 C1 . . . . 53.49(16) ?
C10 C1 C6 C5 . . . . -179.84(12) ?
C2 C1 C6 C5 . . . . -52.97(16) ?
C10 C1 C6 C7 . . . . -53.04(16) ?
C2 C1 C6 C7 . . . . 73.83(15) ?
C5 C6 C7 C8 . . . . -179.01(12) ?
C1 C6 C7 C8 . . . . 55.40(16) ?
C6 C7 C8 C9 . . . . -56.49(17) ?
C7 C8 C9 C10 . . . . 55.70(19) ?
C2 C1 C10 C9 . . . . -72.34(16) ?
C6 C1 C10 C9 . . . . 53.24(17) ?
C8 C9 C10 C1 . . . . -54.93(19) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_150K_cd_aP
_database_code_depnum_ccdc_archive 'CCDC 2305811'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_c_Dec_k180K_150K_cd_aP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.932 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2823(5)
_cell_length_b                   10.6037(5)
_cell_length_c                   11.9909(7)
_cell_angle_alpha                113.4279(16)
_cell_angle_beta                 90.0435(19)
_cell_angle_gamma                112.8878(17)
_cell_volume                     875.02(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5783
_cell_measurement_theta_min      2.7159
_cell_measurement_theta_max      25.3433
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10713
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2893
_reflns_number_gt                2399
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1061
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.023
_refine_ls_number_reflns         2893
_refine_ls_number_parameters     264
_refine_ls_number_restraints     92
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+0.2631P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.008(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.74477(17) 0.20018(15) 0.56299(11) 0.0286(3) Uani d . P D 0.9711(19) A 1
H H1A 0.6344 0.1321 0.5798 0.034 Uiso calc U P R 0.9711(19) A 1
C C2A 0.77119(19) 0.36323(17) 0.64180(11) 0.0328(3) Uani d . P D 0.9711(19) A 1
H H2A1 0.7832 0.3837 0.7302 0.039 Uiso calc U P R 0.9711(19) A 1
H H2A2 0.8826 0.4344 0.6304 0.039 Uiso calc U P R 0.9711(19) A 1
C C3A 0.6147(2) 0.3903(2) 0.60645(13) 0.0435(4) Uani d . P D 0.9711(19) A 1
H H3A1 0.6381 0.4979 0.6559 0.052 Uiso calc U P R 0.9711(19) A 1
H H3A2 0.5052 0.3264 0.6255 0.052 Uiso calc U P R 0.9711(19) A 1
C C4A 0.5862(2) 0.35253(19) 0.46892(13) 0.0442(4) Uani d U P D 0.9711(19) A 1
H H4A1 0.4798 0.3652 0.4473 0.053 Uiso calc U P R 0.9711(19) A 1
H H4A2 0.6906 0.4239 0.4516 0.053 Uiso calc U P R 0.9711(19) A 1
C C5A 0.5604(2) 0.19011(16) 0.38925(13) 0.0364(4) Uani d U P D 0.9711(19) A 1
H H5A1 0.5507 0.1717 0.3013 0.044 Uiso calc U P R 0.9711(19) A 1
H H5A2 0.4472 0.1188 0.3987 0.044 Uiso calc U P R 0.9711(19) A 1
C C6A 0.71346(17) 0.15773(15) 0.42360(11) 0.0290(3) Uani d . P D 0.9711(19) A 1
H H6A 0.6753 0.0457 0.3788 0.035 Uiso calc U P R 0.9711(19) A 1
C C7A 0.8861(2) 0.23444(17) 0.38309(12) 0.0403(4) Uani d U P D 0.9711(19) A 1
H H7A1 0.8631 0.2001 0.2925 0.048 Uiso calc U P R 0.9711(19) A 1
H H7A2 0.9255 0.3458 0.4234 0.048 Uiso calc U P R 0.9711(19) A 1
C C8A 1.0339(2) 0.1968(2) 0.41719(16) 0.0539(5) Uani d U P D 0.9711(19) A 1
H H8A1 1.1448 0.2514 0.3932 0.065 Uiso calc U P R 0.9711(19) A 1
H H8A2 0.9993 0.0866 0.3708 0.065 Uiso calc U P R 0.9711(19) A 1
C C9A 1.0687(2) 0.2421(2) 0.55630(14) 0.0487(4) Uani d . P D 0.9711(19) A 1
H H9A1 1.159 0.2103 0.5751 0.058 Uiso calc U P R 0.9711(19) A 1
H H9A2 1.1165 0.3538 0.6024 0.058 Uiso calc U P R 0.9711(19) A 1
C C10A 0.8983(2) 0.16834(19) 0.59781(13) 0.0392(4) Uani d . P D 0.9711(19) A 1
H H10A 0.9228 0.2056 0.6887 0.047 Uiso calc U P R 0.9711(19) A 1
H H10B 0.8607 0.0573 0.5602 0.047 Uiso calc U P R 0.9711(19) A 1
C C1C 0.867(3) 0.352(3) 0.5814(18) 0.031(11) Uiso d . P D 0.0289(19) A 2
H H1C 0.9903 0.4317 0.6224 0.038 Uiso calc U P R 0.0289(19) A 2
C C2C 0.732(4) 0.413(3) 0.638(2) 0.022(10) Uiso d . P D 0.0289(19) A 2
H H2C1 0.7467 0.4378 0.7273 0.026 Uiso calc U P R 0.0289(19) A 2
H H2C2 0.756 0.5076 0.6299 0.026 Uiso calc U P R 0.0289(19) A 2
C C3C 0.540(4) 0.299(5) 0.576(3) 0.049(14) Uiso d . P D 0.0289(19) A 2
H H3C1 0.4577 0.3456 0.6115 0.058 Uiso calc U P R 0.0289(19) A 2
H H3C2 0.5102 0.2086 0.592 0.058 Uiso calc U P R 0.0289(19) A 2
C C4C 0.519(3) 0.253(5) 0.437(3) 0.027(8) Uiso d U P D 0.0289(19) A 2
H H4C1 0.396 0.1772 0.3961 0.032 Uiso calc U P R 0.0289(19) A 2
H H4C2 0.542 0.3432 0.4216 0.032 Uiso calc U P R 0.0289(19) A 2
C C5C 0.651(3) 0.187(3) 0.383(2) 0.019(7) Uiso d U P D 0.0289(19) A 2
H H5C1 0.6314 0.1518 0.2924 0.023 Uiso calc U P R 0.0289(19) A 2
H H5C2 0.6291 0.0978 0.3999 0.023 Uiso calc U P R 0.0289(19) A 2
C C6C 0.844(3) 0.306(3) 0.440(2) 0.029(10) Uiso d . P D 0.0289(19) A 2
H H6C 0.8648 0.3965 0.425 0.035 Uiso calc U P R 0.0289(19) A 2
C C7C 0.980(4) 0.243(4) 0.386(2) 0.020(7) Uiso d U P D 0.0289(19) A 2
H H7C1 0.9161 0.1384 0.3204 0.024 Uiso calc U P R 0.0289(19) A 2
H H7C2 1.0586 0.3063 0.3485 0.024 Uiso calc U P R 0.0289(19) A 2
C C8C 1.094(4) 0.241(5) 0.485(4) 0.044(9) Uiso d U P D 0.0289(19) A 2
H H8C1 1.1695 0.3472 0.5448 0.053 Uiso calc U P R 0.0289(19) A 2
H H8C2 1.1733 0.194 0.4456 0.053 Uiso calc U P R 0.0289(19) A 2
C C9C 0.982(6) 0.155(5) 0.554(4) 0.041(13) Uiso d . P D 0.0289(19) A 2
H H9C1 0.926 0.0448 0.4989 0.05 Uiso calc U P R 0.0289(19) A 2
H H9C2 1.06 0.1716 0.6261 0.05 Uiso calc U P R 0.0289(19) A 2
C C10C 0.839(5) 0.208(4) 0.598(3) 0.020(10) Uiso d . P D 0.0289(19) A 2
H H10E 0.8404 0.2306 0.6866 0.024 Uiso calc U P R 0.0289(19) A 2
H H10F 0.7206 0.1265 0.551 0.024 Uiso calc U P R 0.0289(19) A 2
C C1B 0.54471(17) 0.79989(15) 0.93691(11) 0.0280(3) Uani d . P D 0.970(2) B 1
H H1B 0.5022 0.8682 0.9203 0.034 Uiso calc U P R 0.970(2) B 1
C C2B 0.40753(18) 0.63663(16) 0.85821(11) 0.0326(3) Uani d . P D 0.970(2) B 1
H H2B1 0.3986 0.6162 0.7698 0.039 Uiso calc U P R 0.970(2) B 1
H H2B2 0.4481 0.5653 0.8693 0.039 Uiso calc U P R 0.970(2) B 1
C C3B 0.22442(19) 0.6094(2) 0.89374(13) 0.0438(4) Uani d . P D 0.970(2) B 1
H H3B1 0.1407 0.5018 0.8442 0.053 Uiso calc U P R 0.970(2) B 1
H H3B2 0.1783 0.6733 0.8748 0.053 Uiso calc U P R 0.970(2) B 1
C C4B 0.23403(19) 0.64698(19) 1.03102(13) 0.0437(4) Uani d . P D 0.970(2) B 1
H H4B1 0.2675 0.5755 1.0482 0.052 Uiso calc U P R 0.970(2) B 1
H H4B2 0.1152 0.6343 1.0528 0.052 Uiso calc U P R 0.970(2) B 1
C C5B 0.3708(2) 0.80991(16) 1.11085(13) 0.0361(4) Uani d U P D 0.970(2) B 1
H H5B1 0.3286 0.8813 1.1015 0.043 Uiso calc U P R 0.970(2) B 1
H H5B2 0.3797 0.8283 1.1988 0.043 Uiso calc U P R 0.970(2) B 1
C C6B 0.55583(17) 0.84209(15) 1.07626(11) 0.0289(3) Uani d . P D 0.970(2) B 1
H H6B 0.6293 0.9541 1.1211 0.035 Uiso calc U P R 0.970(2) B 1
C C7B 0.6525(2) 0.76570(18) 1.11677(12) 0.0406(4) Uani d . P D 0.970(2) B 1
H H7B1 0.6642 0.8002 1.2074 0.049 Uiso calc U P R 0.970(2) B 1
H H7B2 0.5811 0.6544 1.0766 0.049 Uiso calc U P R 0.970(2) B 1
C C8B 0.8376(2) 0.8035(2) 1.08231(15) 0.0534(5) Uani d U P D 0.970(2) B 1
H H8B1 0.8946 0.7493 1.1065 0.064 Uiso calc U P R 0.970(2) B 1
H H8B2 0.9126 0.9138 1.1284 0.064 Uiso calc U P R 0.970(2) B 1
C C9B 0.8267(2) 0.7578(2) 0.94357(15) 0.0481(4) Uani d U P D 0.970(2) B 1
H H9B1 0.9485 0.7892 0.9246 0.058 Uiso calc U P R 0.970(2) B 1
H H9B2 0.7627 0.6461 0.8976 0.058 Uiso calc U P R 0.970(2) B 1
C C10B 0.7297(2) 0.83198(18) 0.90219(13) 0.0388(4) Uani d . P D 0.970(2) B 1
H H10C 0.7171 0.7949 0.8113 0.047 Uiso calc U P R 0.970(2) B 1
H H10D 0.8029 0.9431 0.9401 0.047 Uiso calc U P R 0.970(2) B 1
C C1D 0.509(3) 0.638(3) 0.918(2) 0.044(12) Uiso d . P D 0.030(2) B 2
H H1D 0.551 0.5565 0.8792 0.053 Uiso calc U P R 0.030(2) B 2
C C2D 0.313(3) 0.578(4) 0.863(3) 0.043(13) Uiso d . P D 0.030(2) B 2
H H2D1 0.301 0.5487 0.7729 0.051 Uiso calc U P R 0.030(2) B 2
H H2D2 0.242 0.4867 0.875 0.051 Uiso calc U P R 0.030(2) B 2
C C3D 0.239(5) 0.696(5) 0.922(3) 0.063(19) Uiso d . P D 0.030(2) B 2
H H3D1 0.11 0.6508 0.888 0.075 Uiso calc U P R 0.030(2) B 2
H H3D2 0.3003 0.7836 0.9023 0.075 Uiso calc U P R 0.030(2) B 2
C C4D 0.268(4) 0.748(5) 1.062(3) 0.018(8) Uiso d . P D 0.030(2) B 2
H H4D1 0.2019 0.6613 1.0808 0.021 Uiso calc U P R 0.030(2) B 2
H H4D2 0.2223 0.826 1.101 0.021 Uiso calc U P R 0.030(2) B 2
C C5D 0.468(4) 0.815(3) 1.113(2) 0.022(5) Uiso d U P D 0.030(2) B 2
H H5D1 0.4869 0.8569 1.2046 0.026 Uiso calc U P R 0.030(2) B 2
H H5D2 0.5343 0.8991 1.0907 0.026 Uiso calc U P R 0.030(2) B 2
C C6D 0.538(3) 0.692(3) 1.061(2) 0.054(14) Uiso d . P D 0.030(2) B 2
H H6D 0.4675 0.6048 1.0806 0.065 Uiso calc U P R 0.030(2) B 2
C C7D 0.738(3) 0.754(4) 1.112(2) 0.017(9) Uiso d . P D 0.030(2) B 2
H H7D1 0.7829 0.8631 1.1702 0.021 Uiso calc U P R 0.030(2) B 2
H H7D2 0.7541 0.6992 1.1574 0.021 Uiso calc U P R 0.030(2) B 2
C C8D 0.844(4) 0.737(6) 1.007(4) 0.067(10) Uiso d U P D 0.030(2) B 2
H H8D1 0.9717 0.7784 1.042 0.08 Uiso calc U P R 0.030(2) B 2
H H8D2 0.8029 0.6281 0.9512 0.08 Uiso calc U P R 0.030(2) B 2
C C9D 0.822(4) 0.820(5) 0.933(3) 0.027(8) Uiso d U P D 0.030(2) B 2
H H9D1 0.8863 0.931 0.9839 0.033 Uiso calc U P R 0.030(2) B 2
H H9D2 0.875 0.7926 0.8581 0.033 Uiso calc U P R 0.030(2) B 2
C C10D 0.627(4) 0.778(4) 0.897(3) 0.016(8) Uiso d . P D 0.030(2) B 2
H H10G 0.6 0.7547 0.8087 0.019 Uiso calc U P R 0.030(2) B 2
H H10H 0.5992 0.8646 0.9468 0.019 Uiso calc U P R 0.030(2) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.5285(19) ?
C1A C10A . 1.5327(19) ?
C1A C6A . 1.5408(17) ?
C1A H1A . 1.0 ?
C2A C3A . 1.526(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.5285(19) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.526(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.5313(19) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.5340(19) ?
C6A H6A . 1.0 ?
C7A C8A . 1.528(2) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.533(2) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.518(2) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C2C . 1.531(10) ?
C1C C10C . 1.542(10) ?
C1C C6C . 1.554(10) ?
C1C H1C . 1.0 ?
C2C C3C . 1.522(11) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.532(10) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.528(10) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.538(10) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.539(10) ?
C6C H6C . 1.0 ?
C7C C8C . 1.519(11) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.527(10) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.515(10) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.5315(19) ?
C1B C2B . 1.5322(19) ?
C1B C6B . 1.5407(17) ?
C1B H1B . 1.0 ?
C2B C3B . 1.524(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.5259(19) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.531(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.5313(19) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.533(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.528(2) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.528(2) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.520(2) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C2D . 1.533(10) ?
C1D C10D . 1.543(10) ?
C1D C6D . 1.557(10) ?
C1D H1D . 1.0 ?
C2D C3D . 1.523(10) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.530(10) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.534(10) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.543(10) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.542(10) ?
C6D H6D . 1.0 ?
C7D C8D . 1.525(11) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.525(10) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.515(10) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.54(11) ?
C2A C1A C6A . . 112.02(10) ?
C10A C1A C6A . . 110.71(10) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C3A C2A C1A . . 111.22(12) ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 110.95(11) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.17(12) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.67(11) ?
C4A C5A H5A1 . . 109.1 ?
C6A C5A H5A1 . . 109.1 ?
C4A C5A H5A2 . . 109.1 ?
C6A C5A H5A2 . . 109.1 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.16(12) ?
C5A C6A C1A . . 110.55(11) ?
C7A C6A C1A . . 111.41(10) ?
C5A C6A H6A . . 107.1 ?
C7A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 111.34(13) ?
C8A C7A H7A1 . . 109.4 ?
C6A C7A H7A1 . . 109.4 ?
C8A C7A H7A2 . . 109.4 ?
C6A C7A H7A2 . . 109.4 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 111.12(12) ?
C7A C8A H8A1 . . 109.4 ?
C9A C8A H8A1 . . 109.4 ?
C7A C8A H8A2 . . 109.4 ?
C9A C8A H8A2 . . 109.4 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.76(12) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 113.42(13) ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C1A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C2C C1C C10C . . 110.6(13) ?
C2C C1C C6C . . 111.2(11) ?
C10C C1C C6C . . 106.8(12) ?
C2C C1C H1C . . 109.4 ?
C10C C1C H1C . . 109.4 ?
C6C C1C H1C . . 109.4 ?
C3C C2C C1C . . 112.3(13) ?
C3C C2C H2C1 . . 109.1 ?
C1C C2C H2C1 . . 109.1 ?
C3C C2C H2C2 . . 109.1 ?
C1C C2C H2C2 . . 109.1 ?
H2C1 C2C H2C2 . . 107.9 ?
C2C C3C C4C . . 109.2(14) ?
C2C C3C H3C1 . . 109.8 ?
C4C C3C H3C1 . . 109.8 ?
C2C C3C H3C2 . . 109.8 ?
C4C C3C H3C2 . . 109.8 ?
H3C1 C3C H3C2 . . 108.3 ?
C5C C4C C3C . . 110.1(14) ?
C5C C4C H4C1 . . 109.6 ?
C3C C4C H4C1 . . 109.6 ?
C5C C4C H4C2 . . 109.6 ?
C3C C4C H4C2 . . 109.6 ?
H4C1 C4C H4C2 . . 108.2 ?
C4C C5C C6C . . 110.8(14) ?
C4C C5C H5C1 . . 109.5 ?
C6C C5C H5C1 . . 109.5 ?
C4C C5C H5C2 . . 109.5 ?
C6C C5C H5C2 . . 109.5 ?
H5C1 C5C H5C2 . . 108.1 ?
C5C C6C C7C . . 112.2(14) ?
C5C C6C C1C . . 106.8(12) ?
C7C C6C C1C . . 109.6(11) ?
C5C C6C H6C . . 109.4 ?
C7C C6C H6C . . 109.4 ?
C1C C6C H6C . . 109.4 ?
C8C C7C C6C . . 111.7(13) ?
C8C C7C H7C1 . . 109.3 ?
C6C C7C H7C1 . . 109.3 ?
C8C C7C H7C2 . . 109.3 ?
C6C C7C H7C2 . . 109.3 ?
H7C1 C7C H7C2 . . 107.9 ?
C7C C8C C9C . . 112.7(15) ?
C7C C8C H8C1 . . 109.1 ?
C9C C8C H8C1 . . 109.1 ?
C7C C8C H8C2 . . 109.1 ?
C9C C8C H8C2 . . 109.1 ?
H8C1 C8C H8C2 . . 107.8 ?
C10C C9C C8C . . 110.3(12) ?
C10C C9C H9C1 . . 109.6 ?
C8C C9C H9C1 . . 109.6 ?
C10C C9C H9C2 . . 109.6 ?
C8C C9C H9C2 . . 109.6 ?
H9C1 C9C H9C2 . . 108.1 ?
C9C C10C C1C . . 111.6(12) ?
C9C C10C H10E . . 109.3 ?
C1C C10C H10E . . 109.3 ?
C9C C10C H10F . . 109.3 ?
C1C C10C H10F . . 109.3 ?
H10E C10C H10F . . 108.0 ?
C10B C1B C2B . . 112.90(11) ?
C10B C1B C6B . . 110.72(10) ?
C2B C1B C6B . . 111.81(10) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.52(11) ?
C3B C2B H2B1 . . 109.3 ?
C1B C2B H2B1 . . 109.3 ?
C3B C2B H2B2 . . 109.3 ?
C1B C2B H2B2 . . 109.3 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.98(11) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.11(12) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.63(11) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.24(12) ?
C5B C6B C1B . . 110.68(10) ?
C7B C6B C1B . . 111.44(11) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.27(13) ?
C8B C7B H7B1 . . 109.4 ?
C6B C7B H7B1 . . 109.4 ?
C8B C7B H7B2 . . 109.4 ?
C6B C7B H7B2 . . 109.4 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C9B . . 111.20(12) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 110.63(13) ?
C10B C9B H9B1 . . 109.5 ?
C8B C9B H9B1 . . 109.5 ?
C10B C9B H9B2 . . 109.5 ?
C8B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 108.1 ?
C9B C10B C1B . . 113.31(13) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C2D C1D C10D . . 111.0(13) ?
C2D C1D C6D . . 111.5(11) ?
C10D C1D C6D . . 106.2(12) ?
C2D C1D H1D . . 109.4 ?
C10D C1D H1D . . 109.4 ?
C6D C1D H1D . . 109.4 ?
C3D C2D C1D . . 112.2(14) ?
C3D C2D H2D1 . . 109.2 ?
C1D C2D H2D1 . . 109.2 ?
C3D C2D H2D2 . . 109.2 ?
C1D C2D H2D2 . . 109.2 ?
H2D1 C2D H2D2 . . 107.9 ?
C2D C3D C4D . . 108.9(14) ?
C2D C3D H3D1 . . 109.9 ?
C4D C3D H3D1 . . 109.9 ?
C2D C3D H3D2 . . 109.9 ?
C4D C3D H3D2 . . 109.9 ?
H3D1 C3D H3D2 . . 108.3 ?
C3D C4D C5D . . 109.9(14) ?
C3D C4D H4D1 . . 109.7 ?
C5D C4D H4D1 . . 109.7 ?
C3D C4D H4D2 . . 109.7 ?
C5D C4D H4D2 . . 109.7 ?
H4D1 C4D H4D2 . . 108.2 ?
C4D C5D C6D . . 110.3(13) ?
C4D C5D H5D1 . . 109.6 ?
C6D C5D H5D1 . . 109.6 ?
C4D C5D H5D2 . . 109.6 ?
C6D C5D H5D2 . . 109.6 ?
H5D1 C5D H5D2 . . 108.1 ?
C7D C6D C5D . . 111.8(14) ?
C7D C6D C1D . . 109.1(11) ?
C5D C6D C1D . . 105.9(12) ?
C7D C6D H6D . . 110.0 ?
C5D C6D H6D . . 110.0 ?
C1D C6D H6D . . 110.0 ?
C8D C7D C6D . . 110.9(13) ?
C8D C7D H7D1 . . 109.5 ?
C6D C7D H7D1 . . 109.5 ?
C8D C7D H7D2 . . 109.5 ?
C6D C7D H7D2 . . 109.5 ?
H7D1 C7D H7D2 . . 108.0 ?
C9D C8D C7D . . 111.5(15) ?
C9D C8D H8D1 . . 109.3 ?
C7D C8D H8D1 . . 109.3 ?
C9D C8D H8D2 . . 109.3 ?
C7D C8D H8D2 . . 109.3 ?
H8D1 C8D H8D2 . . 108.0 ?
C10D C9D C8D . . 110.2(12) ?
C10D C9D H9D1 . . 109.6 ?
C8D C9D H9D1 . . 109.6 ?
C10D C9D H9D2 . . 109.6 ?
C8D C9D H9D2 . . 109.6 ?
H9D1 C9D H9D2 . . 108.1 ?
C9D C10D C1D . . 110.3(12) ?
C9D C10D H10G . . 109.6 ?
C1D C10D H10G . . 109.6 ?
C9D C10D H10H . . 109.6 ?
C1D C10D H10H . . 109.6 ?
H10G C10D H10H . . 108.1 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.96(12) ?
C6A C1A C2A C3A . . . . 55.53(15) ?
C1A C2A C3A C4A . . . . -56.33(17) ?
C2A C3A C4A C5A . . . . 55.78(19) ?
C3A C4A C5A C6A . . . . -54.88(18) ?
C4A C5A C6A C7A . . . . -72.60(16) ?
C4A C5A C6A C1A . . . . 53.17(16) ?
C2A C1A C6A C5A . . . . -53.33(14) ?
C10A C1A C6A C5A . . . . -179.84(11) ?
C2A C1A C6A C7A . . . . 73.41(14) ?
C10A C1A C6A C7A . . . . -53.10(15) ?
C5A C6A C7A C8A . . . . -179.01(11) ?
C1A C6A C7A C8A . . . . 55.69(15) ?
C6A C7A C8A C9A . . . . -56.66(17) ?
C7A C8A C9A C10A . . . . 55.4(2) ?
C8A C9A C10A C1A . . . . -54.38(19) ?
C2A C1A C10A C9A . . . . -72.97(15) ?
C6A C1A C10A C9A . . . . 53.26(16) ?
C10C C1C C2C C3C . . . . -62.(3) ?
C6C C1C C2C C3C . . . . 57.(2) ?
C1C C2C C3C C4C . . . . -55.(3) ?
C2C C3C C4C C5C . . . . 58.(3) ?
C3C C4C C5C C6C . . . . -62.(3) ?
C4C C5C C6C C7C . . . . -179.(2) ?
C4C C5C C6C C1C . . . . 61.(2) ?
C2C C1C C6C C5C . . . . -57.4(18) ?
C10C C1C C6C C5C . . . . 63.(2) ?
C2C C1C C6C C7C . . . . -179.2(18) ?
C10C C1C C6C C7C . . . . -58.(2) ?
C5C C6C C7C C8C . . . . -117.(3) ?
C1C C6C C7C C8C . . . . 1.(3) ?
C6C C7C C8C C9C . . . . 55.(3) ?
C7C C8C C9C C10C . . . . -50.(4) ?
C8C C9C C10C C1C . . . . -10.(4) ?
C2C C1C C10C C9C . . . . -174.(3) ?
C6C C1C C10C C9C . . . . 64.(3) ?
C10B C1B C2B C3B . . . . -179.06(12) ?
C6B C1B C2B C3B . . . . 55.29(15) ?
C1B C2B C3B C4B . . . . -56.29(17) ?
C2B C3B C4B C5B . . . . 55.71(19) ?
C3B C4B C5B C6B . . . . -54.92(18) ?
C4B C5B C6B C7B . . . . -72.71(16) ?
C4B C5B C6B C1B . . . . 53.25(16) ?
C10B C1B C6B C5B . . . . -179.98(11) ?
C2B C1B C6B C5B . . . . -53.14(14) ?
C10B C1B C6B C7B . . . . -53.01(15) ?
C2B C1B C6B C7B . . . . 73.83(14) ?
C5B C6B C7B C8B . . . . -178.98(11) ?
C1B C6B C7B C8B . . . . 55.47(15) ?
C6B C7B C8B C9B . . . . -56.77(18) ?
C7B C8B C9B C10B . . . . 55.7(2) ?
C8B C9B C10B C1B . . . . -54.69(19) ?
C2B C1B C10B C9B . . . . -72.88(15) ?
C6B C1B C10B C9B . . . . 53.35(16) ?
C10D C1D C2D C3D . . . . -61.(3) ?
C6D C1D C2D C3D . . . . 57.(2) ?
C1D C2D C3D C4D . . . . -55.(3) ?
C2D C3D C4D C5D . . . . 58.(3) ?
C3D C4D C5D C6D . . . . -64.(3) ?
C4D C5D C6D C7D . . . . -180.(2) ?
C4D C5D C6D C1D . . . . 62.(2) ?
C2D C1D C6D C7D . . . . -178.6(18) ?
C10D C1D C6D C7D . . . . -58.(2) ?
C2D C1D C6D C5D . . . . -58.0(19) ?
C10D C1D C6D C5D . . . . 63.(2) ?
C5D C6D C7D C8D . . . . -120.(3) ?
C1D C6D C7D C8D . . . . -3.(3) ?
C6D C7D C8D C9D . . . . 59.(3) ?
C7D C8D C9D C10D . . . . -50.(4) ?
C8D C9D C10D C1D . . . . -13.(4) ?
C2D C1D C10D C9D . . . . -171.(2) ?
C6D C1D C10D C9D . . . . 68.(3) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_110K_cd_mI
_database_code_depnum_ccdc_archive 'CCDC 2305796'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (LT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9376(14)
_cell_length_b                   8.2488(10)
_cell_length_c                   17.833(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.352(3)
_cell_angle_gamma                90
_cell_volume                     1721.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5883
_cell_measurement_theta_min      2.7304
_cell_measurement_theta_max      25.3938
_cell_measurement_temperature    110.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      110.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            9764
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1500
_reflns_number_gt                1384
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1561
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_number_reflns         1500
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0128P)²+6.6693P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6557(2) 0.3635(3) 0.57831(14) 0.0206(6) Uani d . . . 1 . .
H H1 0.6449 0.346 0.5219 0.025 Uiso calc U . R 1 . .
C C2 0.7337(2) 0.2274(4) 0.61725(17) 0.0325(7) Uani d . . . 1 . .
H H2A 0.8077 0.2322 0.6002 0.039 Uiso calc U . R 1 . .
H H2B 0.7489 0.2439 0.6733 0.039 Uiso calc U . R 1 . .
C C3 0.6801(3) 0.0610(4) 0.5985(2) 0.0409(8) Uani d . . . 1 . .
H H3A 0.731 -0.0232 0.6264 0.049 Uiso calc U . R 1 . .
H H3B 0.6718 0.04 0.543 0.049 Uiso calc U . R 1 . .
C C4 0.5629(3) 0.0503(4) 0.62070(19) 0.0386(8) Uani d . . . 1 . .
H H4A 0.5277 -0.0559 0.6046 0.046 Uiso calc U . R 1 . .
H H4B 0.5721 0.0586 0.677 0.046 Uiso calc U . R 1 . .
C C5 0.4857(3) 0.1849(4) 0.58314(17) 0.0324(7) Uani d . . . 1 . .
H H5A 0.4125 0.1795 0.6012 0.039 Uiso calc U . R 1 . .
H H5B 0.4688 0.1671 0.5271 0.039 Uiso calc U . R 1 . .
C C6 0.5368(2) 0.3536(3) 0.59960(14) 0.0196(6) Uani d . . . 1 . .
H H6 0.4861 0.4308 0.5654 0.023 Uiso calc U . R 1 . .
C C7 0.5401(2) 0.4094(3) 0.68191(15) 0.0223(6) Uani d . . . 1 . .
H H7A 0.4616 0.408 0.6923 0.027 Uiso calc U . R 1 . .
H H7B 0.587 0.3327 0.7177 0.027 Uiso calc U . R 1 . .
C C8 0.5897(2) 0.5797(4) 0.69603(17) 0.0329(7) Uani d . . . 1 . .
H H8A 0.5937 0.6098 0.7502 0.039 Uiso calc U . R 1 . .
H H8B 0.5391 0.6583 0.6637 0.039 Uiso calc U . R 1 . .
C C9 0.7095(3) 0.5874(4) 0.67729(17) 0.0366(8) Uani d . . . 1 . .
H H9A 0.7387 0.6999 0.6841 0.044 Uiso calc U . R 1 . .
H H9B 0.7619 0.5168 0.7131 0.044 Uiso calc U . R 1 . .
C C10 0.7071(2) 0.5327(4) 0.59522(16) 0.0283(7) Uani d . . . 1 . .
H H10A 0.7861 0.5328 0.5857 0.034 Uiso calc U . R 1 . .
H H10B 0.662 0.6114 0.5596 0.034 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.530(4) ?
C1 C2 . 1.534(4) ?
C1 C6 . 1.542(3) ?
C1 H1 . 1.0 ?
C2 C3 . 1.524(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.529(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.512(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.525(4) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.531(4) ?
C6 H6 . 1.0 ?
C7 C8 . 1.527(4) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.533(4) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.527(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.2(2) ?
C10 C1 C6 . . 110.6(2) ?
C2 C1 C6 . . 110.9(2) ?
C10 C1 H1 . . 107.3 ?
C2 C1 H1 . . 107.3 ?
C6 C1 H1 . . 107.3 ?
C3 C2 C1 . . 111.6(2) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 111.2(3) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.6(2) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.5(2) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C5 C6 C7 . . 113.1(2) ?
C5 C6 C1 . . 110.7(2) ?
C7 C6 C1 . . 111.7(2) ?
C5 C6 H6 . . 107.0 ?
C7 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.8(2) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 107.9 ?
C7 C8 C9 . . 110.5(2) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.8(2) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
C9 C10 C1 . . 112.9(2) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.5(2) ?
C6 C1 C2 C3 . . . . 55.5(3) ?
C1 C2 C3 C4 . . . . -56.5(3) ?
C2 C3 C4 C5 . . . . 55.2(4) ?
C3 C4 C5 C6 . . . . -54.8(3) ?
C4 C5 C6 C7 . . . . -72.1(3) ?
C4 C5 C6 C1 . . . . 54.0(3) ?
C10 C1 C6 C5 . . . . -179.7(2) ?
C2 C1 C6 C5 . . . . -53.3(3) ?
C10 C1 C6 C7 . . . . -52.8(3) ?
C2 C1 C6 C7 . . . . 73.7(3) ?
C5 C6 C7 C8 . . . . -179.0(2) ?
C1 C6 C7 C8 . . . . 55.4(3) ?
C6 C7 C8 C9 . . . . -56.7(3) ?
C7 C8 C9 C10 . . . . 56.1(4) ?
C8 C9 C10 C1 . . . . -55.5(4) ?
C2 C1 C10 C9 . . . . -71.7(3) ?
C6 C1 C10 C9 . . . . 53.4(3) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_110K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305798'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (LT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9334(14)
_cell_length_b                   8.2466(10)
_cell_length_c                   17.828(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.350(3)
_cell_angle_gamma                90
_cell_volume                     1720.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5920
_cell_measurement_theta_min      2.7311
_cell_measurement_theta_max      25.3598
_cell_measurement_temperature    110.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      110.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            9786
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1499
_reflns_number_gt                1381
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1609
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_refine_ls_number_reflns         1499
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+6.5893P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6558(2) 0.3635(3) 0.57830(15) 0.0205(6) Uani d . . . 1 . .
H H1 0.6449 0.346 0.5218 0.025 Uiso calc U . R 1 . .
C C2 0.7337(2) 0.2274(4) 0.61724(17) 0.0325(7) Uani d . . . 1 . .
H H2A 0.8078 0.2321 0.6002 0.039 Uiso calc U . R 1 . .
H H2B 0.7489 0.2439 0.6733 0.039 Uiso calc U . R 1 . .
C C3 0.6801(3) 0.0612(4) 0.5985(2) 0.0406(8) Uani d . . . 1 . .
H H3A 0.731 -0.023 0.6264 0.049 Uiso calc U . R 1 . .
H H3B 0.6719 0.0402 0.5431 0.049 Uiso calc U . R 1 . .
C C4 0.5630(3) 0.0502(4) 0.62064(19) 0.0384(8) Uani d . . . 1 . .
H H4A 0.5278 -0.0561 0.6044 0.046 Uiso calc U . R 1 . .
H H4B 0.572 0.0582 0.6769 0.046 Uiso calc U . R 1 . .
C C5 0.4858(3) 0.1847(4) 0.58317(17) 0.0322(7) Uani d . . . 1 . .
H H5A 0.4126 0.1793 0.6013 0.039 Uiso calc U . R 1 . .
H H5B 0.4688 0.167 0.5272 0.039 Uiso calc U . R 1 . .
C C6 0.5368(2) 0.3536(3) 0.59960(14) 0.0199(6) Uani d . . . 1 . .
H H6 0.486 0.4308 0.5653 0.024 Uiso calc U . R 1 . .
C C7 0.5401(2) 0.4092(3) 0.68188(15) 0.0224(6) Uani d . . . 1 . .
H H7A 0.4616 0.4079 0.6923 0.027 Uiso calc U . R 1 . .
H H7B 0.587 0.3324 0.7176 0.027 Uiso calc U . R 1 . .
C C8 0.5898(3) 0.5798(4) 0.69607(17) 0.0326(7) Uani d . . . 1 . .
H H8A 0.5939 0.6098 0.7503 0.039 Uiso calc U . R 1 . .
H H8B 0.5392 0.6585 0.6638 0.039 Uiso calc U . R 1 . .
C C9 0.7095(3) 0.5874(4) 0.67729(18) 0.0364(8) Uani d . . . 1 . .
H H9A 0.7387 0.6999 0.684 0.044 Uiso calc U . R 1 . .
H H9B 0.7619 0.5168 0.7131 0.044 Uiso calc U . R 1 . .
C C10 0.7071(2) 0.5325(4) 0.59518(16) 0.0281(7) Uani d . . . 1 . .
H H10A 0.7861 0.5327 0.5856 0.034 Uiso calc U . R 1 . .
H H10B 0.6619 0.6113 0.5596 0.034 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.529(4) ?
C1 C2 . 1.534(4) ?
C1 C6 . 1.542(3) ?
C1 H1 . 1.0 ?
C2 C3 . 1.521(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.528(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.511(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.525(4) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.530(4) ?
C6 H6 . 1.0 ?
C7 C8 . 1.528(4) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.531(4) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.527(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.2(2) ?
C10 C1 C6 . . 110.6(2) ?
C2 C1 C6 . . 110.8(2) ?
C10 C1 H1 . . 107.3 ?
C2 C1 H1 . . 107.3 ?
C6 C1 H1 . . 107.3 ?
C3 C2 C1 . . 111.6(2) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 111.4(3) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.6(3) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.6(2) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C5 C6 C7 . . 113.1(2) ?
C5 C6 C1 . . 110.7(2) ?
C7 C6 C1 . . 111.7(2) ?
C5 C6 H6 . . 107.0 ?
C7 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.7(2) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 107.9 ?
C7 C8 C9 . . 110.5(2) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.8(2) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
C9 C10 C1 . . 113.0(2) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.5(2) ?
C6 C1 C2 C3 . . . . 55.5(3) ?
C1 C2 C3 C4 . . . . -56.5(3) ?
C2 C3 C4 C5 . . . . 55.1(4) ?
C3 C4 C5 C6 . . . . -54.6(3) ?
C4 C5 C6 C7 . . . . -72.2(3) ?
C4 C5 C6 C1 . . . . 54.0(3) ?
C10 C1 C6 C5 . . . . -179.7(2) ?
C2 C1 C6 C5 . . . . -53.3(3) ?
C10 C1 C6 C7 . . . . -52.8(3) ?
C2 C1 C6 C7 . . . . 73.6(3) ?
C5 C6 C7 C8 . . . . -179.1(2) ?
C1 C6 C7 C8 . . . . 55.3(3) ?
C6 C7 C8 C9 . . . . -56.6(3) ?
C7 C8 C9 C10 . . . . 56.0(4) ?
C8 C9 C10 C1 . . . . -55.5(4) ?
C2 C1 C10 C9 . . . . -71.6(3) ?
C6 C1 C10 C9 . . . . 53.4(3) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_130K_cd_mI
_database_code_depnum_ccdc_archive 'CCDC 2305804'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (LT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9609(10)
_cell_length_b                   8.2593(7)
_cell_length_c                   17.8832(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.342(2)
_cell_angle_gamma                90
_cell_volume                     1732.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5808
_cell_measurement_theta_min      2.7262
_cell_measurement_theta_max      25.3432
_cell_measurement_temperature    132.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      132.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10072
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1514
_reflns_number_gt                1390
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1317
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_refine_ls_number_reflns         1514
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+3.2671P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65561(16) 0.3638(2) 0.57859(10) 0.0248(4) Uani d . . . 1 . .
H H1 0.6446 0.3464 0.5223 0.03 Uiso calc U . R 1 . .
C C2 0.73342(17) 0.2279(3) 0.61711(12) 0.0363(6) Uani d . . . 1 . .
H H2A 0.8072 0.2328 0.6 0.044 Uiso calc U . R 1 . .
H H2B 0.7487 0.2441 0.6731 0.044 Uiso calc U . R 1 . .
C C3 0.6799(2) 0.0620(3) 0.59836(15) 0.0464(6) Uani d . . . 1 . .
H H3A 0.7308 -0.0222 0.6259 0.056 Uiso calc U . R 1 . .
H H3B 0.6714 0.0413 0.543 0.056 Uiso calc U . R 1 . .
C C4 0.5633(2) 0.0509(3) 0.62064(14) 0.0431(6) Uani d . . . 1 . .
H H4A 0.5282 -0.0553 0.6045 0.052 Uiso calc U . R 1 . .
H H4B 0.5726 0.0588 0.6768 0.052 Uiso calc U . R 1 . .
C C5 0.48577(18) 0.1853(3) 0.58343(12) 0.0358(5) Uani d . . . 1 . .
H H5A 0.4129 0.1799 0.6017 0.043 Uiso calc U . R 1 . .
H H5B 0.4685 0.1678 0.5276 0.043 Uiso calc U . R 1 . .
C C6 0.53701(15) 0.3541(2) 0.59984(10) 0.0236(4) Uani d . . . 1 . .
H H6 0.4864 0.4313 0.5657 0.028 Uiso calc U . R 1 . .
C C7 0.54025(16) 0.4095(3) 0.68184(11) 0.0275(5) Uani d . . . 1 . .
H H7A 0.462 0.4082 0.6923 0.033 Uiso calc U . R 1 . .
H H7B 0.5871 0.3329 0.7175 0.033 Uiso calc U . R 1 . .
C C8 0.58974(19) 0.5795(3) 0.69586(13) 0.0379(6) Uani d . . . 1 . .
H H8A 0.594 0.6094 0.75 0.046 Uiso calc U . R 1 . .
H H8B 0.539 0.658 0.6638 0.046 Uiso calc U . R 1 . .
C C9 0.70879(19) 0.5878(3) 0.67699(13) 0.0400(6) Uani d . . . 1 . .
H H9A 0.7375 0.7004 0.6835 0.048 Uiso calc U . R 1 . .
H H9B 0.7614 0.5179 0.7128 0.048 Uiso calc U . R 1 . .
C C10 0.70670(17) 0.5326(3) 0.59523(12) 0.0323(5) Uani d . . . 1 . .
H H10A 0.7855 0.5327 0.5858 0.039 Uiso calc U . R 1 . .
H H10B 0.6617 0.611 0.5596 0.039 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.528(3) ?
C1 C2 . 1.532(3) ?
C1 C6 . 1.541(2) ?
C1 H1 . 1.0 ?
C2 C3 . 1.522(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.527(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.514(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.528(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.529(3) ?
C6 H6 . 1.0 ?
C7 C8 . 1.525(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.528(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.527(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.35(17) ?
C10 C1 C6 . . 110.57(16) ?
C2 C1 C6 . . 111.00(16) ?
C10 C1 H1 . . 107.2 ?
C2 C1 H1 . . 107.2 ?
C6 C1 H1 . . 107.2 ?
C3 C2 C1 . . 111.60(18) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 111.30(19) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.66(18) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.40(18) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C5 C6 C7 . . 112.99(16) ?
C5 C6 C1 . . 110.71(16) ?
C7 C6 C1 . . 111.72(15) ?
C5 C6 H6 . . 107.0 ?
C7 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.64(16) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 110.71(18) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.95(17) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.93(17) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.38(17) ?
C6 C1 C2 C3 . . . . 55.5(2) ?
C1 C2 C3 C4 . . . . -56.5(3) ?
C2 C3 C4 C5 . . . . 55.2(3) ?
C3 C4 C5 C6 . . . . -54.6(3) ?
C4 C5 C6 C7 . . . . -72.4(2) ?
C4 C5 C6 C1 . . . . 53.7(2) ?
C10 C1 C6 C5 . . . . -179.87(16) ?
C2 C1 C6 C5 . . . . -53.2(2) ?
C10 C1 C6 C7 . . . . -53.0(2) ?
C2 C1 C6 C7 . . . . 73.7(2) ?
C5 C6 C7 C8 . . . . -178.93(17) ?
C1 C6 C7 C8 . . . . 55.4(2) ?
C6 C7 C8 C9 . . . . -56.5(2) ?
C7 C8 C9 C10 . . . . 55.8(3) ?
C8 C9 C10 C1 . . . . -55.1(3) ?
C2 C1 C10 C9 . . . . -72.1(2) ?
C6 C1 C10 C9 . . . . 53.3(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_140K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305810'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (LT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9706(8)
_cell_length_b                   8.2662(6)
_cell_length_c                   17.9123(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.3588(18)
_cell_angle_gamma                90
_cell_volume                     1737.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5741
_cell_measurement_theta_min      2.7235
_cell_measurement_theta_max      25.3096
_cell_measurement_temperature    140.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      140.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10181
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1522
_reflns_number_gt                1371
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1199
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_number_reflns         1522
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+1.9058P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65549(12) 0.36445(19) 0.57872(8) 0.0272(4) Uani d . . . 1 . .
H H1 0.6444 0.347 0.5225 0.033 Uiso calc U . R 1 . .
C C2 0.73351(13) 0.2286(2) 0.61712(9) 0.0384(4) Uani d . . . 1 . .
H H2A 0.8071 0.2336 0.5999 0.046 Uiso calc U . R 1 . .
H H2B 0.7489 0.2447 0.673 0.046 Uiso calc U . R 1 . .
C C3 0.68012(17) 0.0629(2) 0.59842(12) 0.0501(5) Uani d . . . 1 . .
H H3A 0.7311 -0.0212 0.626 0.06 Uiso calc U . R 1 . .
H H3B 0.6716 0.0422 0.5431 0.06 Uiso calc U . R 1 . .
C C4 0.56360(16) 0.0515(2) 0.62068(11) 0.0461(5) Uani d . . . 1 . .
H H4A 0.5286 -0.0546 0.6046 0.055 Uiso calc U . R 1 . .
H H4B 0.573 0.0593 0.6767 0.055 Uiso calc U . R 1 . .
C C5 0.48596(14) 0.1857(2) 0.58368(10) 0.0375(4) Uani d . . . 1 . .
H H5A 0.4133 0.18 0.6021 0.045 Uiso calc U . R 1 . .
H H5B 0.4685 0.1681 0.5279 0.045 Uiso calc U . R 1 . .
C C6 0.53692(12) 0.35457(18) 0.59991(8) 0.0263(4) Uani d . . . 1 . .
H H6 0.4862 0.4315 0.5658 0.032 Uiso calc U . R 1 . .
C C7 0.54014(12) 0.4101(2) 0.68183(9) 0.0306(4) Uani d . . . 1 . .
H H7A 0.4619 0.4087 0.6922 0.037 Uiso calc U . R 1 . .
H H7B 0.587 0.3337 0.7175 0.037 Uiso calc U . R 1 . .
C C8 0.58939(14) 0.5797(2) 0.69560(10) 0.0412(4) Uani d . . . 1 . .
H H8A 0.5936 0.6098 0.7496 0.049 Uiso calc U . R 1 . .
H H8B 0.5386 0.6579 0.6635 0.049 Uiso calc U . R 1 . .
C C9 0.70835(14) 0.5884(2) 0.67672(10) 0.0423(5) Uani d . . . 1 . .
H H9A 0.7368 0.701 0.6831 0.051 Uiso calc U . R 1 . .
H H9B 0.7611 0.5189 0.7125 0.051 Uiso calc U . R 1 . .
C C10 0.70640(13) 0.5328(2) 0.59514(9) 0.0346(4) Uani d . . . 1 . .
H H10A 0.6615 0.611 0.5594 0.042 Uiso calc U . R 1 . .
H H10B 0.7852 0.5328 0.5858 0.042 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.524(2) ?
C1 C2 . 1.534(2) ?
C1 C6 . 1.5420(19) ?
C1 H1 . 1.0 ?
C2 C3 . 1.521(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.527(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.513(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.528(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.531(2) ?
C6 H6 . 1.0 ?
C7 C8 . 1.522(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.529(2) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.528(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.39(13) ?
C10 C1 C6 . . 110.69(12) ?
C2 C1 C6 . . 111.06(12) ?
C10 C1 H1 . . 107.1 ?
C2 C1 H1 . . 107.1 ?
C6 C1 H1 . . 107.1 ?
C3 C2 C1 . . 111.62(14) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 111.33(14) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.75(14) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.48(13) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C5 C6 C7 . . 112.95(12) ?
C5 C6 C1 . . 110.72(12) ?
C7 C6 C1 . . 111.68(12) ?
C5 C6 H6 . . 107.0 ?
C7 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.55(13) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 110.81(14) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.99(13) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C1 C10 C9 . . 112.91(13) ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10B . . 109.0 ?
C9 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.26(13) ?
C6 C1 C2 C3 . . . . 55.35(17) ?
C1 C2 C3 C4 . . . . -56.5(2) ?
C2 C3 C4 C5 . . . . 55.2(2) ?
C3 C4 C5 C6 . . . . -54.5(2) ?
C4 C5 C6 C7 . . . . -72.58(17) ?
C4 C5 C6 C1 . . . . 53.52(17) ?
C10 C1 C6 C5 . . . . -179.84(12) ?
C2 C1 C6 C5 . . . . -52.96(16) ?
C10 C1 C6 C7 . . . . -53.04(16) ?
C2 C1 C6 C7 . . . . 73.84(16) ?
C5 C6 C7 C8 . . . . -179.00(13) ?
C1 C6 C7 C8 . . . . 55.42(17) ?
C6 C7 C8 C9 . . . . -56.50(18) ?
C7 C8 C9 C10 . . . . 55.7(2) ?
C2 C1 C10 C9 . . . . -72.34(17) ?
C6 C1 C10 C9 . . . . 53.25(17) ?
C8 C9 C10 C1 . . . . -54.9(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_130K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305805'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2699(7)
_cell_length_b                   10.5607(7)
_cell_length_c                   11.9762(10)
_cell_angle_alpha                113.534(2)
_cell_angle_beta                 90.179(3)
_cell_angle_gamma                112.733(3)
_cell_volume                     869.00(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5696
_cell_measurement_theta_min      2.7181
_cell_measurement_theta_max      25.3339
_cell_measurement_temperature    130.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10418
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'

_reflns_number_total             2849
_reflns_number_gt                2522
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1004
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         2849
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+0.3037P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.160
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7487(3) 0.2004(2) 0.56215(18) 0.0265(5) Uani d . . . 1 . .
H H1A 0.6406 0.131 0.5799 0.032 Uiso calc U . R 1 . .
C C2A 0.7708(3) 0.3633(2) 0.64129(18) 0.0294(5) Uani d . . . 1 . .
H H2A1 0.7855 0.3844 0.7299 0.035 Uiso calc U . R 1 . .
H H2A2 0.88 0.436 0.6292 0.035 Uiso calc U . R 1 . .
C C3A 0.6102(3) 0.3876(3) 0.60756(19) 0.0375(5) Uani d . . . 1 . .
H H3A1 0.503 0.3226 0.6278 0.045 Uiso calc U . R 1 . .
H H3A2 0.632 0.4952 0.6574 0.045 Uiso calc U . R 1 . .
C C4A 0.5765(3) 0.3488(2) 0.46983(19) 0.0380(5) Uani d . . . 1 . .
H H4A1 0.4672 0.3587 0.4495 0.046 Uiso calc U . R 1 . .
H H4A2 0.6777 0.4218 0.4516 0.046 Uiso calc U . R 1 . .
C C5A 0.5548(3) 0.1867(3) 0.38951(19) 0.0317(5) Uani d . . . 1 . .
H H5A1 0.5428 0.1681 0.3014 0.038 Uiso calc U . R 1 . .
H H5A2 0.4435 0.1136 0.3993 0.038 Uiso calc U . R 1 . .
C C6A 0.7116(3) 0.1565(2) 0.42221(17) 0.0262(4) Uani d . . . 1 . .
H H6A 0.6755 0.0443 0.377 0.031 Uiso calc U . R 1 . .
C C7A 0.8810(3) 0.2354(3) 0.38094(19) 0.0366(5) Uani d . . . 1 . .
H H7A1 0.8559 0.2006 0.2902 0.044 Uiso calc U . R 1 . .
H H7A2 0.9174 0.3469 0.4214 0.044 Uiso calc U . R 1 . .
C C8A 1.0334(3) 0.2020(3) 0.4136(2) 0.0511(7) Uani d . . . 1 . .
H H8A1 1.1421 0.2591 0.3892 0.061 Uiso calc U . R 1 . .
H H8A2 1.0022 0.0919 0.3663 0.061 Uiso calc U . R 1 . .
C C9A 1.0719(3) 0.2467(3) 0.5522(2) 0.0466(6) Uani d . . . 1 . .
H H9A1 1.1655 0.2168 0.5695 0.056 Uiso calc U . R 1 . .
H H9A2 1.1172 0.3586 0.5991 0.056 Uiso calc U . R 1 . .
C C10A 0.9057(3) 0.1700(3) 0.59483(19) 0.0359(5) Uani d . . . 1 . .
H H10A 0.9326 0.2069 0.6858 0.043 Uiso calc U . R 1 . .
H H10B 0.8704 0.0587 0.556 0.043 Uiso calc U . R 1 . .
C C1B 0.5434(3) 0.8011(2) 0.93674(17) 0.0235(4) Uani d . . . 1 . .
H H1B 0.4964 0.8684 0.9221 0.028 Uiso calc U . R 1 . .
C C2B 0.4098(3) 0.6358(2) 0.85757(17) 0.0276(5) Uani d . . . 1 . .
H H2B1 0.3976 0.6158 0.7692 0.033 Uiso calc U . R 1 . .
H H2B2 0.4553 0.566 0.8672 0.033 Uiso calc U . R 1 . .
C C3B 0.2280(3) 0.6043(3) 0.89539(18) 0.0356(5) Uani d . . . 1 . .
H H3B1 0.1461 0.4958 0.8456 0.043 Uiso calc U . R 1 . .
H H3B2 0.1773 0.6672 0.8784 0.043 Uiso calc U . R 1 . .
C C4B 0.2432(3) 0.6409(2) 1.03313(17) 0.0348(5) Uani d . . . 1 . .
H H4B1 0.282 0.5706 1.0485 0.042 Uiso calc U . R 1 . .
H H4B2 0.1248 0.6252 1.0567 0.042 Uiso calc U . R 1 . .
C C5B 0.3770(3) 0.8056(2) 1.11306(18) 0.0309(5) Uani d . . . 1 . .
H H5B1 0.3305 0.8756 1.1051 0.037 Uiso calc U . R 1 . .
H H5B2 0.3894 0.8237 1.201 0.037 Uiso calc U . R 1 . .
C C6B 0.5600(3) 0.8413(2) 1.07633(17) 0.0246(4) Uani d . . . 1 . .
H H6B 0.6313 0.9541 1.122 0.03 Uiso calc U . R 1 . .
C C7B 0.6636(3) 0.7661(3) 1.11381(18) 0.0320(5) Uani d . . . 1 . .
H H7B1 0.678 0.7998 1.2046 0.038 Uiso calc U . R 1 . .
H H7B2 0.5942 0.6541 1.073 0.038 Uiso calc U . R 1 . .
C C8B 0.8464(3) 0.8068(3) 1.0775(2) 0.0392(6) Uani d . . . 1 . .
H H8B1 0.9065 0.7526 1.0992 0.047 Uiso calc U . R 1 . .
H H8B2 0.9203 0.9177 1.1246 0.047 Uiso calc U . R 1 . .
C C9B 0.8304(3) 0.7632(3) 0.93850(19) 0.0363(5) Uani d . . . 1 . .
H H9B1 0.7686 0.6509 0.8915 0.044 Uiso calc U . R 1 . .
H H9B2 0.9511 0.7972 0.9181 0.044 Uiso calc U . R 1 . .
C C10B 0.7265(3) 0.8362(2) 0.89996(18) 0.0313(5) Uani d . . . 1 . .
H H10C 0.7975 0.9481 0.9384 0.038 Uiso calc U . R 1 . .
H H10D 0.7111 0.7999 0.8089 0.038 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.531(3) ?
C1A C10A . 1.536(3) ?
C1A C6A . 1.544(3) ?
C1A H1A . 1.0 ?
C2A C3A . 1.528(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.528(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.528(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.534(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.528(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.522(4) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.529(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.510(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1B C10B . 1.525(3) ?
C1B C2B . 1.532(3) ?
C1B C6B . 1.543(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.521(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.529(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.530(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.523(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.541(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.519(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.530(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.530(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.42(18) ?
C2A C1A C6A . . 111.75(16) ?
C10A C1A C6A . . 110.90(17) ?
C2A C1A H1A . . 106.8 ?
C10A C1A H1A . . 106.8 ?
C6A C1A H1A . . 106.8 ?
C3A C2A C1A . . 111.70(18) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 107.9 ?
C4A C3A C2A . . 111.20(18) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.06(17) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 113.15(19) ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.8 ?
C7A C6A C5A . . 113.12(17) ?
C7A C6A C1A . . 110.74(16) ?
C5A C6A C1A . . 110.92(17) ?
C7A C6A H6A . . 107.2 ?
C5A C6A H6A . . 107.2 ?
C1A C6A H6A . . 107.2 ?
C8A C7A C6A . . 111.81(19) ?
C8A C7A H7A1 . . 109.3 ?
C6A C7A H7A1 . . 109.3 ?
C8A C7A H7A2 . . 109.3 ?
C6A C7A H7A2 . . 109.3 ?
H7A1 C7A H7A2 . . 107.9 ?
C7A C8A C9A . . 111.45(19) ?
C7A C8A H8A1 . . 109.3 ?
C9A C8A H8A1 . . 109.3 ?
C7A C8A H8A2 . . 109.3 ?
C9A C8A H8A2 . . 109.3 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.94(18) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.0 ?
C9A C10A C1A . . 112.78(17) ?
C9A C10A H10A . . 109.0 ?
C1A C10A H10A . . 109.0 ?
C9A C10A H10B . . 109.0 ?
C1A C10A H10B . . 109.0 ?
H10A C10A H10B . . 107.8 ?
C10B C1B C2B . . 112.30(17) ?
C10B C1B C6B . . 110.40(16) ?
C2B C1B C6B . . 111.65(15) ?
C10B C1B H1B . . 107.4 ?
C2B C1B H1B . . 107.4 ?
C6B C1B H1B . . 107.4 ?
C3B C2B C1B . . 111.18(18) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.83(17) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.1 ?
C3B C4B C5B . . 111.08(16) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.44(18) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.35(16) ?
C5B C6B C1B . . 110.44(16) ?
C7B C6B C1B . . 111.76(16) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.69(16) ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 110.93(18) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.0 ?
C8B C9B C10B . . 110.92(18) ?
C8B C9B H9B1 . . 109.5 ?
C10B C9B H9B1 . . 109.5 ?
C8B C9B H9B2 . . 109.5 ?
C10B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 108.0 ?
C1B C10B C9B . . 113.62(15) ?
C1B C10B H10C . . 108.8 ?
C9B C10B H10C . . 108.8 ?
C1B C10B H10D . . 108.8 ?
C9B C10B H10D . . 108.8 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.85(16) ?
C6A C1A C2A C3A . . . . 54.9(2) ?
C1A C2A C3A C4A . . . . -56.2(2) ?
C2A C3A C4A C5A . . . . 55.2(3) ?
C3A C4A C5A C6A . . . . -54.2(3) ?
C4A C5A C6A C7A . . . . -72.5(2) ?
C4A C5A C6A C1A . . . . 52.6(2) ?
C2A C1A C6A C7A . . . . 74.0(2) ?
C10A C1A C6A C7A . . . . -53.6(2) ?
C2A C1A C6A C5A . . . . -52.4(2) ?
C10A C1A C6A C5A . . . . 179.95(17) ?
C5A C6A C7A C8A . . . . -179.42(19) ?
C1A C6A C7A C8A . . . . 55.3(2) ?
C6A C7A C8A C9A . . . . -56.2(3) ?
C7A C8A C9A C10A . . . . 55.1(3) ?
C8A C9A C10A C1A . . . . -54.6(3) ?
C2A C1A C10A C9A . . . . -72.6(2) ?
C6A C1A C10A C9A . . . . 54.1(2) ?
C10B C1B C2B C3B . . . . -179.45(15) ?
C6B C1B C2B C3B . . . . 55.9(2) ?
C1B C2B C3B C4B . . . . -56.5(2) ?
C2B C3B C4B C5B . . . . 55.9(2) ?
C3B C4B C5B C6B . . . . -55.3(2) ?
C4B C5B C6B C7B . . . . -72.3(2) ?
C4B C5B C6B C1B . . . . 54.0(2) ?
C10B C1B C6B C5B . . . . -179.74(17) ?
C2B C1B C6B C5B . . . . -54.1(2) ?
C10B C1B C6B C7B . . . . -52.6(2) ?
C2B C1B C6B C7B . . . . 73.1(2) ?
C5B C6B C7B C8B . . . . -179.0(2) ?
C1B C6B C7B C8B . . . . 55.4(2) ?
C6B C7B C8B C9B . . . . -56.3(3) ?
C7B C8B C9B C10B . . . . 55.2(3) ?
C2B C1B C10B C9B . . . . -72.4(2) ?
C6B C1B C10B C9B . . . . 52.9(2) ?
C8B C9B C10B C1B . . . . -54.5(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_130K_cd_aP
_database_code_depnum_ccdc_archive 'CCDC 2305803'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (LT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2712(6)
_cell_length_b                   10.5654(5)
_cell_length_c                   11.9798(8)
_cell_angle_alpha                113.5395(18)
_cell_angle_beta                 90.160(2)
_cell_angle_gamma                112.7466(18)
_cell_volume                     869.69(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5798
_cell_measurement_theta_min      2.7178
_cell_measurement_theta_max      25.3231
_cell_measurement_temperature    130.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10485
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          'Refined as a 2-component twin.,Twin'

_reflns_number_total             2849
_reflns_number_gt                2524
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1003
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         2849
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+0.2826P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7483(3) 0.2003(2) 0.56207(18) 0.0262(5) Uani d . . . 1 . .
H H1A 0.6401 0.131 0.5798 0.031 Uiso calc U . R 1 . .
C C2A 0.7706(3) 0.3631(2) 0.64107(18) 0.0292(5) Uani d . . . 1 . .
H H2A1 0.7853 0.3843 0.7297 0.035 Uiso calc U . R 1 . .
H H2A2 0.8798 0.4357 0.6289 0.035 Uiso calc U . R 1 . .
C C3A 0.6104(3) 0.3877(3) 0.60749(19) 0.0381(6) Uani d . . . 1 . .
H H3A1 0.6325 0.4954 0.6573 0.046 Uiso calc U . R 1 . .
H H3A2 0.5032 0.3229 0.6279 0.046 Uiso calc U . R 1 . .
C C4A 0.5766(3) 0.3488(2) 0.46989(19) 0.0384(5) Uani d . . . 1 . .
H H4A1 0.4672 0.3586 0.4496 0.046 Uiso calc U . R 1 . .
H H4A2 0.6777 0.4218 0.4516 0.046 Uiso calc U . R 1 . .
C C5A 0.5550(3) 0.1870(3) 0.3896(2) 0.0318(5) Uani d . . . 1 . .
H H5A1 0.5432 0.1686 0.3016 0.038 Uiso calc U . R 1 . .
H H5A2 0.4435 0.114 0.3993 0.038 Uiso calc U . R 1 . .
C C6A 0.7117(3) 0.1566(2) 0.42238(17) 0.0267(5) Uani d . . . 1 . .
H H6A 0.6754 0.0443 0.3773 0.032 Uiso calc U . R 1 . .
C C7A 0.8812(3) 0.2352(3) 0.38073(19) 0.0369(6) Uani d . . . 1 . .
H H7A1 0.8559 0.2 0.29 0.044 Uiso calc U . R 1 . .
H H7A2 0.9177 0.3466 0.4209 0.044 Uiso calc U . R 1 . .
C C8A 1.0332(3) 0.2017(3) 0.4135(2) 0.0514(7) Uani d . . . 1 . .
H H8A1 1.1419 0.2587 0.3891 0.062 Uiso calc U . R 1 . .
H H8A2 1.0018 0.0916 0.3663 0.062 Uiso calc U . R 1 . .
C C9A 1.0720(3) 0.2464(3) 0.5524(2) 0.0467(6) Uani d . . . 1 . .
H H9A1 1.1652 0.2162 0.5694 0.056 Uiso calc U . R 1 . .
H H9A2 1.1177 0.3584 0.5993 0.056 Uiso calc U . R 1 . .
C C10A 0.9053(3) 0.1699(3) 0.59482(19) 0.0362(5) Uani d . . . 1 . .
H H10A 0.9321 0.2067 0.6857 0.043 Uiso calc U . R 1 . .
H H10B 0.8699 0.0586 0.556 0.043 Uiso calc U . R 1 . .
C C1B 0.5435(3) 0.8010(2) 0.93673(17) 0.0235(4) Uani d . . . 1 . .
H H1B 0.4965 0.8682 0.922 0.028 Uiso calc U . R 1 . .
C C2B 0.4098(3) 0.6357(2) 0.85752(17) 0.0281(5) Uani d . . . 1 . .
H H2B1 0.3976 0.6157 0.7691 0.034 Uiso calc U . R 1 . .
H H2B2 0.4551 0.5658 0.8672 0.034 Uiso calc U . R 1 . .
C C3B 0.2281(3) 0.6046(3) 0.89543(18) 0.0361(5) Uani d . . . 1 . .
H H3B1 0.1461 0.4961 0.8456 0.043 Uiso calc U . R 1 . .
H H3B2 0.1777 0.6675 0.8784 0.043 Uiso calc U . R 1 . .
C C4B 0.2429(3) 0.6412(2) 1.03304(17) 0.0347(5) Uani d . . . 1 . .
H H4B1 0.2812 0.5708 1.0485 0.042 Uiso calc U . R 1 . .
H H4B2 0.1244 0.6257 1.0565 0.042 Uiso calc U . R 1 . .
C C5B 0.3770(3) 0.8058(2) 1.11305(19) 0.0308(5) Uani d . . . 1 . .
H H5B1 0.3307 0.876 1.1051 0.037 Uiso calc U . R 1 . .
H H5B2 0.3892 0.824 1.201 0.037 Uiso calc U . R 1 . .
C C6B 0.5596(3) 0.8412(2) 1.07642(17) 0.0248(4) Uani d . . . 1 . .
H H6B 0.6311 0.9539 1.1221 0.03 Uiso calc U . R 1 . .
C C7B 0.6632(3) 0.7660(3) 1.11374(18) 0.0326(5) Uani d . . . 1 . .
H H7B1 0.6777 0.7997 1.2045 0.039 Uiso calc U . R 1 . .
H H7B2 0.5938 0.654 1.0729 0.039 Uiso calc U . R 1 . .
C C8B 0.8460(3) 0.8067(3) 1.0774(2) 0.0391(6) Uani d . . . 1 . .
H H8B1 0.9062 0.7525 1.0991 0.047 Uiso calc U . R 1 . .
H H8B2 0.92 0.9175 1.1244 0.047 Uiso calc U . R 1 . .
C C9B 0.8300(3) 0.7630(3) 0.93864(19) 0.0368(5) Uani d . . . 1 . .
H H9B1 0.7681 0.6508 0.8918 0.044 Uiso calc U . R 1 . .
H H9B2 0.9508 0.7968 0.9182 0.044 Uiso calc U . R 1 . .
C C10B 0.7264(3) 0.8361(2) 0.89983(18) 0.0316(5) Uani d . . . 1 . .
H H10C 0.7975 0.9479 0.9381 0.038 Uiso calc U . R 1 . .
H H10D 0.711 0.7995 0.8088 0.038 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.530(3) ?
C1A C10A . 1.538(3) ?
C1A C6A . 1.542(3) ?
C1A H1A . 1.0 ?
C2A C3A . 1.527(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.527(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.526(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.536(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.529(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.521(4) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.531(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.512(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1B C10B . 1.524(3) ?
C1B C2B . 1.533(3) ?
C1B C6B . 1.545(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.521(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.528(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.531(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.521(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.541(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.520(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.528(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.530(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.41(18) ?
C2A C1A C6A . . 111.75(16) ?
C10A C1A C6A . . 110.80(17) ?
C2A C1A H1A . . 106.8 ?
C10A C1A H1A . . 106.8 ?
C6A C1A H1A . . 106.8 ?
C3A C2A C1A . . 111.77(19) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 107.9 ?
C2A C3A C4A . . 111.21(18) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.13(18) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 113.22(19) ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.7 ?
C7A C6A C5A . . 113.00(18) ?
C7A C6A C1A . . 110.99(17) ?
C5A C6A C1A . . 110.82(17) ?
C7A C6A H6A . . 107.2 ?
C5A C6A H6A . . 107.2 ?
C1A C6A H6A . . 107.2 ?
C8A C7A C6A . . 111.68(19) ?
C8A C7A H7A1 . . 109.3 ?
C6A C7A H7A1 . . 109.3 ?
C8A C7A H7A2 . . 109.3 ?
C6A C7A H7A2 . . 109.3 ?
H7A1 C7A H7A2 . . 107.9 ?
C7A C8A C9A . . 111.7(2) ?
C7A C8A H8A1 . . 109.3 ?
C9A C8A H8A1 . . 109.3 ?
C7A C8A H8A2 . . 109.3 ?
C9A C8A H8A2 . . 109.3 ?
H8A1 C8A H8A2 . . 107.9 ?
C10A C9A C8A . . 110.76(18) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 112.91(17) ?
C9A C10A H10A . . 109.0 ?
C1A C10A H10A . . 109.0 ?
C9A C10A H10B . . 109.0 ?
C1A C10A H10B . . 109.0 ?
H10A C10A H10B . . 107.8 ?
C10B C1B C2B . . 112.27(17) ?
C10B C1B C6B . . 110.58(16) ?
C2B C1B C6B . . 111.62(15) ?
C10B C1B H1B . . 107.4 ?
C2B C1B H1B . . 107.4 ?
C6B C1B H1B . . 107.4 ?
C3B C2B C1B . . 111.07(18) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.96(18) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.07(17) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.43(18) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.51(16) ?
C5B C6B C1B . . 110.53(16) ?
C7B C6B C1B . . 111.59(17) ?
C5B C6B H6B . . 106.9 ?
C7B C6B H6B . . 106.9 ?
C1B C6B H6B . . 106.9 ?
C8B C7B C6B . . 111.74(16) ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 110.90(18) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.0 ?
C8B C9B C10B . . 111.07(18) ?
C8B C9B H9B1 . . 109.4 ?
C10B C9B H9B1 . . 109.4 ?
C8B C9B H9B2 . . 109.4 ?
C10B C9B H9B2 . . 109.4 ?
H9B1 C9B H9B2 . . 108.0 ?
C1B C10B C9B . . 113.45(16) ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10D . . 108.9 ?
C9B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.86(16) ?
C6A C1A C2A C3A . . . . 55.0(2) ?
C1A C2A C3A C4A . . . . -56.1(2) ?
C2A C3A C4A C5A . . . . 55.0(3) ?
C3A C4A C5A C6A . . . . -54.0(3) ?
C4A C5A C6A C7A . . . . -72.8(2) ?
C4A C5A C6A C1A . . . . 52.5(2) ?
C2A C1A C6A C7A . . . . 74.0(2) ?
C10A C1A C6A C7A . . . . -53.6(2) ?
C2A C1A C6A C5A . . . . -52.4(2) ?
C10A C1A C6A C5A . . . . -179.98(18) ?
C5A C6A C7A C8A . . . . -179.5(2) ?
C1A C6A C7A C8A . . . . 55.3(2) ?
C6A C7A C8A C9A . . . . -56.0(3) ?
C7A C8A C9A C10A . . . . 55.0(3) ?
C8A C9A C10A C1A . . . . -54.5(3) ?
C2A C1A C10A C9A . . . . -72.5(2) ?
C6A C1A C10A C9A . . . . 54.1(2) ?
C10B C1B C2B C3B . . . . -179.34(16) ?
C6B C1B C2B C3B . . . . 55.8(2) ?
C1B C2B C3B C4B . . . . -56.5(2) ?
C2B C3B C4B C5B . . . . 55.9(3) ?
C3B C4B C5B C6B . . . . -55.3(2) ?
C4B C5B C6B C7B . . . . -72.3(2) ?
C4B C5B C6B C1B . . . . 53.9(2) ?
C10B C1B C6B C5B . . . . -179.85(17) ?
C2B C1B C6B C5B . . . . -54.1(2) ?
C10B C1B C6B C7B . . . . -52.5(2) ?
C2B C1B C6B C7B . . . . 73.2(2) ?
C5B C6B C7B C8B . . . . -179.0(2) ?
C1B C6B C7B C8B . . . . 55.3(2) ?
C6B C7B C8B C9B . . . . -56.4(3) ?
C7B C8B C9B C10B . . . . 55.3(3) ?
C2B C1B C10B C9B . . . . -72.6(2) ?
C6B C1B C10B C9B . . . . 52.8(2) ?
C8B C9B C10B C1B . . . . -54.5(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_130K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305806'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (LT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9553(11)
_cell_length_b                   8.2563(8)
_cell_length_c                   17.8738(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.343(3)
_cell_angle_gamma                90
_cell_volume                     1729.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5727
_cell_measurement_theta_min      2.7272
_cell_measurement_theta_max      25.3559
_cell_measurement_temperature    130.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'π scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10030
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1511
_reflns_number_gt                1393
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1339
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_refine_ls_number_reflns         1511
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+3.4388P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65557(16) 0.3637(3) 0.57852(11) 0.0245(5) Uani d . . . 1 . .
H H1 0.6446 0.3464 0.5222 0.029 Uiso calc U . R 1 . .
C C2 0.73345(18) 0.2278(3) 0.61712(13) 0.0361(6) Uani d . . . 1 . .
H H2A 0.8072 0.2327 0.6 0.043 Uiso calc U . R 1 . .
H H2B 0.7488 0.2441 0.6731 0.043 Uiso calc U . R 1 . .
C C3 0.6799(2) 0.0619(3) 0.59841(15) 0.0464(7) Uani d . . . 1 . .
H H3A 0.7308 -0.0223 0.6261 0.056 Uiso calc U . R 1 . .
H H3B 0.6715 0.0411 0.543 0.056 Uiso calc U . R 1 . .
C C4 0.5631(2) 0.0509(3) 0.62061(15) 0.0428(6) Uani d . . . 1 . .
H H4A 0.528 -0.0552 0.6045 0.051 Uiso calc U . R 1 . .
H H4B 0.5723 0.0588 0.6768 0.051 Uiso calc U . R 1 . .
C C5 0.48577(19) 0.1854(3) 0.58342(13) 0.0355(5) Uani d . . . 1 . .
H H5A 0.4129 0.1799 0.6017 0.043 Uiso calc U . R 1 . .
H H5B 0.4686 0.1678 0.5275 0.043 Uiso calc U . R 1 . .
C C6 0.53690(16) 0.3541(2) 0.59980(11) 0.0238(5) Uani d . . . 1 . .
H H6 0.4862 0.4312 0.5656 0.029 Uiso calc U . R 1 . .
C C7 0.54015(16) 0.4095(3) 0.68183(11) 0.0272(5) Uani d . . . 1 . .
H H7A 0.4618 0.4082 0.6922 0.033 Uiso calc U . R 1 . .
H H7B 0.587 0.3328 0.7175 0.033 Uiso calc U . R 1 . .
C C8 0.58977(19) 0.5795(3) 0.69589(13) 0.0375(6) Uani d . . . 1 . .
H H8A 0.5939 0.6095 0.75 0.045 Uiso calc U . R 1 . .
H H8B 0.5391 0.6581 0.6638 0.045 Uiso calc U . R 1 . .
C C9 0.70897(19) 0.5876(3) 0.67707(13) 0.0399(6) Uani d . . . 1 . .
H H9A 0.7379 0.7001 0.6836 0.048 Uiso calc U . R 1 . .
H H9B 0.7615 0.5175 0.7128 0.048 Uiso calc U . R 1 . .
C C10 0.70675(18) 0.5325(3) 0.59524(12) 0.0324(5) Uani d . . . 1 . .
H H10A 0.7856 0.5325 0.5858 0.039 Uiso calc U . R 1 . .
H H10B 0.6618 0.611 0.5596 0.039 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.527(3) ?
C1 C2 . 1.533(3) ?
C1 C6 . 1.541(3) ?
C1 H1 . 1.0 ?
C2 C3 . 1.521(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.527(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.512(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.526(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.529(3) ?
C6 H6 . 1.0 ?
C7 C8 . 1.525(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.529(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.527(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.28(17) ?
C10 C1 C6 . . 110.59(16) ?
C2 C1 C6 . . 110.99(16) ?
C10 C1 H1 . . 107.2 ?
C2 C1 H1 . . 107.2 ?
C6 C1 H1 . . 107.2 ?
C3 C2 C1 . . 111.59(18) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 111.31(19) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.67(19) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.49(18) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C5 C6 C7 . . 113.01(16) ?
C5 C6 C1 . . 110.68(17) ?
C7 C6 C1 . . 111.72(15) ?
C5 C6 H6 . . 107.0 ?
C7 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.67(17) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 107.9 ?
C7 C8 C9 . . 110.66(18) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.89(18) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
C9 C10 C1 . . 112.95(18) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.44(17) ?
C6 C1 C2 C3 . . . . 55.5(2) ?
C1 C2 C3 C4 . . . . -56.5(3) ?
C2 C3 C4 C5 . . . . 55.2(3) ?
C3 C4 C5 C6 . . . . -54.6(3) ?
C4 C5 C6 C7 . . . . -72.4(2) ?
C4 C5 C6 C1 . . . . 53.8(2) ?
C10 C1 C6 C5 . . . . -179.79(17) ?
C2 C1 C6 C5 . . . . -53.2(2) ?
C10 C1 C6 C7 . . . . -52.9(2) ?
C2 C1 C6 C7 . . . . 73.7(2) ?
C5 C6 C7 C8 . . . . -179.02(17) ?
C1 C6 C7 C8 . . . . 55.4(2) ?
C6 C7 C8 C9 . . . . -56.6(2) ?
C7 C8 C9 C10 . . . . 55.9(3) ?
C8 C9 C10 C1 . . . . -55.2(3) ?
C2 C1 C10 C9 . . . . -72.0(2) ?
C6 C1 C10 C9 . . . . 53.3(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_150K_cd_mI
_database_code_depnum_ccdc_archive 'CCDC 2305812'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9833(5)
_cell_length_b                   8.2770(3)
_cell_length_c                   17.9669(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.4018(10)
_cell_angle_gamma                90
_cell_volume                     1746.89(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5771
_cell_measurement_theta_min      2.7192
_cell_measurement_theta_max      25.3612
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10310
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1531
_reflns_number_gt                1341
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1074
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_number_reflns         1531
_refine_ls_number_parameters     133
_refine_ls_number_restraints     55
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+0.9032P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0018(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65537(9) 0.36527(15) 0.57893(6) 0.0283(3) Uani d . P D 0.967(2) A 1
H H1 0.6442 0.3476 0.5229 0.034 Uiso calc U P R 0.967(2) A 1
C C2 0.73383(10) 0.23059(18) 0.61713(7) 0.0400(4) Uani d U P D 0.967(2) A 1
H H2A 0.8071 0.2361 0.5997 0.048 Uiso calc U P R 0.967(2) A 1
H H2B 0.7497 0.2474 0.6728 0.048 Uiso calc U P R 0.967(2) A 1
C C3 0.68159(15) 0.06417(19) 0.59930(12) 0.0534(5) Uani d U P D 0.967(2) A 1
H H3A 0.733 -0.0187 0.6272 0.064 Uiso calc U P R 0.967(2) A 1
H H3B 0.6733 0.0423 0.5443 0.064 Uiso calc U P R 0.967(2) A 1
C C4 0.56515(15) 0.05207(18) 0.62147(12) 0.0488(4) Uani d U P D 0.967(2) A 1
H H4A 0.5308 -0.0544 0.6057 0.059 Uiso calc U P R 0.967(2) A 1
H H4B 0.5745 0.0605 0.6773 0.059 Uiso calc U P R 0.967(2) A 1
C C5 0.48628(11) 0.18576(17) 0.58394(8) 0.0385(4) Uani d . P D 0.967(2) A 1
H H5A 0.4137 0.1797 0.6023 0.046 Uiso calc U P R 0.967(2) A 1
H H5B 0.469 0.1677 0.5284 0.046 Uiso calc U P R 0.967(2) A 1
C C6 0.53692(9) 0.35515(14) 0.60008(6) 0.0279(3) Uani d . P D 0.967(2) A 1
H H6 0.4861 0.4317 0.566 0.033 Uiso calc U P R 0.967(2) A 1
C C7 0.53986(10) 0.41056(17) 0.68163(7) 0.0322(3) Uani d U P D 0.967(2) A 1
H H7A 0.4617 0.4089 0.6919 0.039 Uiso calc U P R 0.967(2) A 1
H H7B 0.5868 0.3345 0.7172 0.039 Uiso calc U P R 0.967(2) A 1
C C8 0.58886(11) 0.58040(18) 0.69526(8) 0.0430(4) Uani d . P D 0.967(2) A 1
H H8A 0.5932 0.6105 0.7491 0.052 Uiso calc U P R 0.967(2) A 1
H H8B 0.5378 0.6583 0.6633 0.052 Uiso calc U P R 0.967(2) A 1
C C9 0.70747(11) 0.58984(18) 0.67639(8) 0.0434(4) Uani d U P D 0.967(2) A 1
H H9A 0.7604 0.5208 0.7121 0.052 Uiso calc U P R 0.967(2) A 1
H H9B 0.7355 0.7025 0.6828 0.052 Uiso calc U P R 0.967(2) A 1
C C10 0.70579(11) 0.53457(19) 0.59503(7) 0.0357(3) Uani d . P D 0.967(2) A 1
H H10A 0.7845 0.5352 0.5858 0.043 Uiso calc U P R 0.967(2) A 1
H H10B 0.6605 0.6122 0.5594 0.043 Uiso calc U P R 0.967(2) A 1
C C1B 0.5983(18) 0.308(2) 0.6801(12) 0.054(12) Uiso d . P D 0.033(2) A 2
H H1B 0.6027 0.23 0.7232 0.065 Uiso calc U P R 0.033(2) A 2
C C2B 0.5107(17) 0.245(3) 0.6116(16) 0.028(7) Uiso d U P D 0.033(2) A 2
H H2B1 0.4334 0.2475 0.6234 0.033 Uiso calc U P R 0.033(2) A 2
H H2B2 0.5109 0.3152 0.5669 0.033 Uiso calc U P R 0.033(2) A 2
C C3B 0.542(2) 0.073(3) 0.5945(17) 0.019(9) Uiso d U P D 0.033(2) A 2
H H3B1 0.483 0.028 0.5536 0.022 Uiso calc U P R 0.033(2) A 2
H H3B2 0.5461 0.0056 0.6403 0.022 Uiso calc U P R 0.033(2) A 2
C C4B 0.658(2) 0.069(3) 0.5697(15) 0.014(8) Uiso d U P D 0.033(2) A 2
H H4B1 0.6795 -0.0444 0.5618 0.017 Uiso calc U P R 0.033(2) A 2
H H4B2 0.6527 0.1276 0.5211 0.017 Uiso calc U P R 0.033(2) A 2
C C5B 0.7479(18) 0.147(3) 0.6303(18) 0.052(13) Uiso d . P D 0.033(2) A 2
H H5B1 0.8193 0.1564 0.6108 0.062 Uiso calc U P R 0.033(2) A 2
H H5B2 0.7633 0.0747 0.6751 0.062 Uiso calc U P R 0.033(2) A 2
C C6B 0.7157(16) 0.314(2) 0.6557(13) 0.046(10) Uiso d . P D 0.033(2) A 2
H H6B 0.7748 0.3493 0.7001 0.055 Uiso calc U P R 0.033(2) A 2
C C7B 0.706(2) 0.442(3) 0.5928(13) 0.017(6) Uiso d U P D 0.033(2) A 2
H H7B1 0.7763 0.4424 0.5713 0.02 Uiso calc U P R 0.033(2) A 2
H H7B2 0.6406 0.4183 0.5515 0.02 Uiso calc U P R 0.033(2) A 2
C C8B 0.691(2) 0.607(3) 0.6279(19) 0.024(8) Uiso d . P D 0.033(2) A 2
H H8B1 0.6958 0.694 0.5908 0.029 Uiso calc U P R 0.033(2) A 2
H H8B2 0.7511 0.6248 0.6734 0.029 Uiso calc U P R 0.033(2) A 2
C C9B 0.573(2) 0.611(3) 0.650(2) 0.054(9) Uiso d U P D 0.033(2) A 2
H H9B1 0.5619 0.7162 0.6736 0.065 Uiso calc U P R 0.033(2) A 2
H H9B2 0.5128 0.5975 0.6042 0.065 Uiso calc U P R 0.033(2) A 2
C C10B 0.567(2) 0.475(3) 0.7059(15) 0.033(10) Uiso d . P D 0.033(2) A 2
H H10C 0.4884 0.4703 0.7155 0.039 Uiso calc U P R 0.033(2) A 2
H H10D 0.6183 0.501 0.7546 0.039 Uiso calc U P R 0.033(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.5305(17) ?
C1 C10 . 1.5308(18) ?
C1 C6 . 1.5426(15) ?
C1 H1 . 1.0 ?
C2 C3 . 1.521(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.5281(19) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.523(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5325(17) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.5290(16) ?
C6 H6 . 1.0 ?
C7 C8 . 1.5245(19) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.5271(17) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.5281(17) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C10B . 1.529(10) ?
C1B C2B . 1.540(10) ?
C1B C6B . 1.555(10) ?
C1B H1B . 1.0 ?
C2B C3B . 1.521(10) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.538(10) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.516(10) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.531(10) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.538(10) ?
C6B H6B . 1.0 ?
C7B C8B . 1.530(10) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.535(10) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.521(10) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 113.42(10) ?
C2 C1 C6 . . 111.32(9) ?
C10 C1 C6 . . 110.56(9) ?
C2 C1 H1 . . 107.1 ?
C10 C1 H1 . . 107.1 ?
C6 C1 H1 . . 107.1 ?
C3 C2 C1 . . 111.99(12) ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 111.31(12) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.83(13) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.14(11) ?
C4 C5 H5A . . 109.0 ?
C6 C5 H5A . . 109.0 ?
C4 C5 H5B . . 109.0 ?
C6 C5 H5B . . 109.0 ?
H5A C5 H5B . . 107.8 ?
C7 C6 C5 . . 112.89(10) ?
C7 C6 C1 . . 111.83(9) ?
C5 C6 C1 . . 110.63(9) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.45(10) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 110.94(10) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.0 ?
C8 C9 C10 . . 111.11(10) ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9B . . 109.4 ?
C10 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.64(10) ?
C9 C10 H10A . . 109.1 ?
C1 C10 H10A . . 109.1 ?
C9 C10 H10B . . 109.1 ?
C1 C10 H10B . . 109.1 ?
H10A C10 H10B . . 107.8 ?
C10B C1B C2B . . 112.1(13) ?
C10B C1B C6B . . 110.2(11) ?
C2B C1B C6B . . 107.3(12) ?
C10B C1B H1B . . 109.1 ?
C2B C1B H1B . . 109.1 ?
C6B C1B H1B . . 109.1 ?
C3B C2B C1B . . 108.5(13) ?
C3B C2B H2B1 . . 110.0 ?
C1B C2B H2B1 . . 110.0 ?
C3B C2B H2B2 . . 110.0 ?
C1B C2B H2B2 . . 110.0 ?
H2B1 C2B H2B2 . . 108.4 ?
C2B C3B C4B . . 110.9(13) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.1 ?
C5B C4B C3B . . 109.6(13) ?
C5B C4B H4B1 . . 109.8 ?
C3B C4B H4B1 . . 109.8 ?
C5B C4B H4B2 . . 109.8 ?
C3B C4B H4B2 . . 109.8 ?
H4B1 C4B H4B2 . . 108.2 ?
C4B C5B C6B . . 114.4(13) ?
C4B C5B H5B1 . . 108.7 ?
C6B C5B H5B1 . . 108.7 ?
C4B C5B H5B2 . . 108.7 ?
C6B C5B H5B2 . . 108.7 ?
H5B1 C5B H5B2 . . 107.6 ?
C5B C6B C7B . . 113.0(13) ?
C5B C6B C1B . . 110.5(11) ?
C7B C6B C1B . . 106.9(11) ?
C5B C6B H6B . . 108.8 ?
C7B C6B H6B . . 108.8 ?
C1B C6B H6B . . 108.8 ?
C8B C7B C6B . . 108.1(12) ?
C8B C7B H7B1 . . 110.1 ?
C6B C7B H7B1 . . 110.1 ?
C8B C7B H7B2 . . 110.1 ?
C6B C7B H7B2 . . 110.1 ?
H7B1 C7B H7B2 . . 108.4 ?
C7B C8B C9B . . 108.6(13) ?
C7B C8B H8B1 . . 110.0 ?
C9B C8B H8B1 . . 110.0 ?
C7B C8B H8B2 . . 110.0 ?
C9B C8B H8B2 . . 110.0 ?
H8B1 C8B H8B2 . . 108.4 ?
C10B C9B C8B . . 109.0(13) ?
C10B C9B H9B1 . . 109.9 ?
C8B C9B H9B1 . . 109.9 ?
C10B C9B H9B2 . . 109.9 ?
C8B C9B H9B2 . . 109.9 ?
H9B1 C9B H9B2 . . 108.3 ?
C9B C10B C1B . . 115.0(13) ?
C9B C10B H10C . . 108.5 ?
C1B C10B H10C . . 108.5 ?
C9B C10B H10D . . 108.5 ?
C1B C10B H10D . . 108.5 ?
H10C C10B H10D . . 107.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.43(11) ?
C6 C1 C2 C3 . . . . 55.13(14) ?
C1 C2 C3 C4 . . . . -56.00(18) ?
C2 C3 C4 C5 . . . . 54.9(2) ?
C3 C4 C5 C6 . . . . -54.57(18) ?
C4 C5 C6 C7 . . . . -72.56(14) ?
C4 C5 C6 C1 . . . . 53.61(14) ?
C2 C1 C6 C7 . . . . 73.74(13) ?
C10 C1 C6 C7 . . . . -53.28(12) ?
C2 C1 C6 C5 . . . . -53.02(13) ?
C10 C1 C6 C5 . . . . 179.96(10) ?
C5 C6 C7 C8 . . . . -179.06(10) ?
C1 C6 C7 C8 . . . . 55.42(13) ?
C6 C7 C8 C9 . . . . -56.33(15) ?
C7 C8 C9 C10 . . . . 55.76(17) ?
C8 C9 C10 C1 . . . . -55.03(17) ?
C2 C1 C10 C9 . . . . -72.49(14) ?
C6 C1 C10 C9 . . . . 53.35(14) ?
C10B C1B C2B C3B . . . . -174.8(17) ?
C6B C1B C2B C3B . . . . 64.(2) ?
C1B C2B C3B C4B . . . . -64.(2) ?
C2B C3B C4B C5B . . . . 56.(3) ?
C3B C4B C5B C6B . . . . -51.(3) ?
C4B C5B C6B C7B . . . . -66.(3) ?
C4B C5B C6B C1B . . . . 53.(2) ?
C10B C1B C6B C5B . . . . 179.6(15) ?
C2B C1B C6B C5B . . . . -58.1(17) ?
C10B C1B C6B C7B . . . . -57.0(17) ?
C2B C1B C6B C7B . . . . 65.3(18) ?
C5B C6B C7B C8B . . . . -172.2(16) ?
C1B C6B C7B C8B . . . . 66.1(19) ?
C6B C7B C8B C9B . . . . -68.(2) ?
C7B C8B C9B C10B . . . . 59.(3) ?
C8B C9B C10B C1B . . . . -52.(3) ?
C2B C1B C10B C9B . . . . -67.(3) ?
C6B C1B C10B C9B . . . . 52.(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_150K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305814'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9840(5)
_cell_length_b                   8.2774(3)
_cell_length_c                   17.9659(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.3997(10)
_cell_angle_gamma                90
_cell_volume                     1746.99(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5775
_cell_measurement_theta_min      2.7191
_cell_measurement_theta_max      25.3603
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10367
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1530
_reflns_number_gt                1364
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1004
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         1530
_refine_ls_number_parameters     133
_refine_ls_number_restraints     31
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+1.0617P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.137
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0013(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65535(9) 0.36534(15) 0.57894(6) 0.0291(3) Uani d . P D 0.975(2) A 1
H H1 0.6442 0.3477 0.5229 0.035 Uiso calc U P R 0.975(2) A 1
C C2 0.73382(10) 0.23064(19) 0.61714(7) 0.0405(4) Uani d . P D 0.975(2) A 1
H H2A 0.8072 0.2362 0.5999 0.049 Uiso calc U P R 0.975(2) A 1
H H2B 0.7494 0.247 0.6728 0.049 Uiso calc U P R 0.975(2) A 1
C C3 0.68102(14) 0.06420(18) 0.59869(10) 0.0529(4) Uani d . P D 0.975(2) A 1
H H3A 0.7324 -0.0193 0.6262 0.063 Uiso calc U P R 0.975(2) A 1
H H3B 0.6724 0.0433 0.5436 0.063 Uiso calc U P R 0.975(2) A 1
C C4 0.56483(14) 0.05223(17) 0.62115(11) 0.0488(4) Uani d U P D 0.975(2) A 1
H H4A 0.5303 -0.0541 0.6054 0.059 Uiso calc U P R 0.975(2) A 1
H H4B 0.5745 0.0606 0.677 0.059 Uiso calc U P R 0.975(2) A 1
C C5 0.48628(11) 0.18582(17) 0.58392(8) 0.0389(3) Uani d . P D 0.975(2) A 1
H H5A 0.4138 0.1797 0.6023 0.047 Uiso calc U P R 0.975(2) A 1
H H5B 0.4689 0.168 0.5283 0.047 Uiso calc U P R 0.975(2) A 1
C C6 0.53695(9) 0.35504(14) 0.60009(6) 0.0284(3) Uani d . P D 0.975(2) A 1
H H6 0.4861 0.4316 0.566 0.034 Uiso calc U P R 0.975(2) A 1
C C7 0.53991(10) 0.41059(16) 0.68165(7) 0.0328(3) Uani d . P D 0.975(2) A 1
H H7A 0.4618 0.4089 0.6919 0.039 Uiso calc U P R 0.975(2) A 1
H H7B 0.5869 0.3346 0.7173 0.039 Uiso calc U P R 0.975(2) A 1
C C8 0.58878(11) 0.58048(18) 0.69515(8) 0.0435(4) Uani d . P D 0.975(2) A 1
H H8A 0.5931 0.6108 0.749 0.052 Uiso calc U P R 0.975(2) A 1
H H8B 0.5377 0.6582 0.6631 0.052 Uiso calc U P R 0.975(2) A 1
C C9 0.70740(11) 0.58986(18) 0.67628(8) 0.0439(4) Uani d . P D 0.975(2) A 1
H H9A 0.7604 0.521 0.7121 0.053 Uiso calc U P R 0.975(2) A 1
H H9B 0.7354 0.7025 0.6825 0.053 Uiso calc U P R 0.975(2) A 1
C C10 0.70584(10) 0.53423(19) 0.59500(7) 0.0361(3) Uani d . P D 0.975(2) A 1
H H10A 0.7846 0.5346 0.5858 0.043 Uiso calc U P R 0.975(2) A 1
H H10B 0.6608 0.6119 0.5593 0.043 Uiso calc U P R 0.975(2) A 1
C C1B 0.5972(18) 0.308(3) 0.6784(12) 0.029(11) Uiso d . P D 0.025(2) A 2
H H1B 0.6011 0.2293 0.7211 0.035 Uiso calc U P R 0.025(2) A 2
C C2B 0.5064(17) 0.251(3) 0.6105(15) 0.007(8) Uiso d . P D 0.025(2) A 2
H H2B1 0.43 0.2559 0.6237 0.009 Uiso calc U P R 0.025(2) A 2
H H2B2 0.5064 0.3226 0.5663 0.009 Uiso calc U P R 0.025(2) A 2
C C3B 0.533(2) 0.078(3) 0.5908(19) 0.010(10) Uiso d . P D 0.025(2) A 2
H H3B1 0.4709 0.0356 0.5513 0.012 Uiso calc U P R 0.025(2) A 2
H H3B2 0.54 0.0091 0.6364 0.012 Uiso calc U P R 0.025(2) A 2
C C4B 0.646(2) 0.075(5) 0.562(2) 0.058(16) Uiso d U P D 0.025(2) A 2
H H4B1 0.6639 -0.0373 0.5492 0.07 Uiso calc U P R 0.025(2) A 2
H H4B2 0.6388 0.1416 0.5154 0.07 Uiso calc U P R 0.025(2) A 2
C C5B 0.7387(19) 0.141(3) 0.6238(17) 0.006(8) Uiso d . P D 0.025(2) A 2
H H5B1 0.8104 0.1462 0.6044 0.007 Uiso calc U P R 0.025(2) A 2
H H5B2 0.7507 0.0652 0.6672 0.007 Uiso calc U P R 0.025(2) A 2
C C6B 0.7137(16) 0.310(2) 0.6525(13) 0.030(11) Uiso d . P D 0.025(2) A 2
H H6B 0.7749 0.3388 0.6968 0.036 Uiso calc U P R 0.025(2) A 2
C C7B 0.707(2) 0.441(3) 0.5915(14) 0.005(8) Uiso d . P D 0.025(2) A 2
H H7B1 0.7794 0.4428 0.5726 0.006 Uiso calc U P R 0.025(2) A 2
H H7B2 0.6448 0.415 0.5481 0.006 Uiso calc U P R 0.025(2) A 2
C C8B 0.686(2) 0.606(3) 0.6232(19) 0.010(8) Uiso d . P D 0.025(2) A 2
H H8B1 0.6888 0.6906 0.5844 0.012 Uiso calc U P R 0.025(2) A 2
H H8B2 0.7464 0.6306 0.6681 0.012 Uiso calc U P R 0.025(2) A 2
C C9B 0.569(2) 0.608(3) 0.646(2) 0.034(12) Uiso d . P D 0.025(2) A 2
H H9B1 0.5549 0.7145 0.6671 0.041 Uiso calc U P R 0.025(2) A 2
H H9B2 0.5085 0.5863 0.6011 0.041 Uiso calc U P R 0.025(2) A 2
C C10B 0.570(2) 0.476(3) 0.7056(15) 0.010(9) Uiso d . P D 0.025(2) A 2
H H10C 0.4948 0.473 0.7203 0.013 Uiso calc U P R 0.025(2) A 2
H H10D 0.6275 0.5041 0.7515 0.013 Uiso calc U P R 0.025(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.5280(18) ?
C1 C2 . 1.5308(18) ?
C1 C6 . 1.5421(15) ?
C1 H1 . 1.0 ?
C2 C3 . 1.525(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.528(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.519(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5314(17) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.5293(16) ?
C6 H6 . 1.0 ?
C7 C8 . 1.5242(19) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.5272(17) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.5276(17) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C10B . 1.531(10) ?
C1B C2B . 1.539(10) ?
C1B C6B . 1.556(10) ?
C1B H1B . 1.0 ?
C2B C3B . 1.523(10) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.536(10) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.515(10) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.537(10) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.534(10) ?
C6B H6B . 1.0 ?
C7B C8B . 1.525(10) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.536(10) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.529(10) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.36(10) ?
C10 C1 C6 . . 110.69(10) ?
C2 C1 C6 . . 111.28(10) ?
C10 C1 H1 . . 107.1 ?
C2 C1 H1 . . 107.1 ?
C6 C1 H1 . . 107.1 ?
C3 C2 C1 . . 111.64(11) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 111.22(11) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.75(12) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.22(11) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 112.96(10) ?
C7 C6 C1 . . 111.79(9) ?
C5 C6 C1 . . 110.69(10) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.43(10) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 110.90(11) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.0 ?
C8 C9 C10 . . 111.16(10) ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9B . . 109.4 ?
C10 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.70(10) ?
C9 C10 H10A . . 109.1 ?
C1 C10 H10A . . 109.1 ?
C9 C10 H10B . . 109.1 ?
C1 C10 H10B . . 109.1 ?
H10A C10 H10B . . 107.8 ?
C10B C1B C2B . . 111.7(13) ?
C10B C1B C6B . . 110.2(11) ?
C2B C1B C6B . . 107.6(12) ?
C10B C1B H1B . . 109.1 ?
C2B C1B H1B . . 109.1 ?
C6B C1B H1B . . 109.1 ?
C3B C2B C1B . . 108.8(13) ?
C3B C2B H2B1 . . 109.9 ?
C1B C2B H2B1 . . 109.9 ?
C3B C2B H2B2 . . 109.9 ?
C1B C2B H2B2 . . 109.9 ?
H2B1 C2B H2B2 . . 108.3 ?
C2B C3B C4B . . 109.7(14) ?
C2B C3B H3B1 . . 109.7 ?
C4B C3B H3B1 . . 109.7 ?
C2B C3B H3B2 . . 109.7 ?
C4B C3B H3B2 . . 109.7 ?
H3B1 C3B H3B2 . . 108.2 ?
C5B C4B C3B . . 108.1(14) ?
C5B C4B H4B1 . . 110.1 ?
C3B C4B H4B1 . . 110.1 ?
C5B C4B H4B2 . . 110.1 ?
C3B C4B H4B2 . . 110.1 ?
H4B1 C4B H4B2 . . 108.4 ?
C4B C5B C6B . . 114.3(13) ?
C4B C5B H5B1 . . 108.7 ?
C6B C5B H5B1 . . 108.7 ?
C4B C5B H5B2 . . 108.7 ?
C6B C5B H5B2 . . 108.7 ?
H5B1 C5B H5B2 . . 107.6 ?
C7B C6B C5B . . 112.8(13) ?
C7B C6B C1B . . 107.4(11) ?
C5B C6B C1B . . 109.7(11) ?
C7B C6B H6B . . 108.9 ?
C5B C6B H6B . . 108.9 ?
C1B C6B H6B . . 108.9 ?
C8B C7B C6B . . 110.9(13) ?
C8B C7B H7B1 . . 109.5 ?
C6B C7B H7B1 . . 109.5 ?
C8B C7B H7B2 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C9B . . 109.4(13) ?
C7B C8B H8B1 . . 109.8 ?
C9B C8B H8B1 . . 109.8 ?
C7B C8B H8B2 . . 109.8 ?
C9B C8B H8B2 . . 109.8 ?
H8B1 C8B H8B2 . . 108.2 ?
C10B C9B C8B . . 107.5(13) ?
C10B C9B H9B1 . . 110.2 ?
C8B C9B H9B1 . . 110.2 ?
C10B C9B H9B2 . . 110.2 ?
C8B C9B H9B2 . . 110.2 ?
H9B1 C9B H9B2 . . 108.5 ?
C9B C10B C1B . . 113.4(13) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.13(10) ?
C6 C1 C2 C3 . . . . 55.33(13) ?
C1 C2 C3 C4 . . . . -56.44(16) ?
C2 C3 C4 C5 . . . . 55.34(19) ?
C3 C4 C5 C6 . . . . -54.68(17) ?
C4 C5 C6 C7 . . . . -72.68(14) ?
C4 C5 C6 C1 . . . . 53.54(14) ?
C10 C1 C6 C7 . . . . -53.19(13) ?
C2 C1 C6 C7 . . . . 73.82(13) ?
C10 C1 C6 C5 . . . . 179.94(10) ?
C2 C1 C6 C5 . . . . -53.05(13) ?
C5 C6 C7 C8 . . . . -178.95(10) ?
C1 C6 C7 C8 . . . . 55.41(13) ?
C6 C7 C8 C9 . . . . -56.38(14) ?
C7 C8 C9 C10 . . . . 55.72(16) ?
C8 C9 C10 C1 . . . . -54.87(16) ?
C2 C1 C10 C9 . . . . -72.67(14) ?
C6 C1 C10 C9 . . . . 53.18(14) ?
C10B C1B C2B C3B . . . . -175.3(18) ?
C6B C1B C2B C3B . . . . 64.(2) ?
C1B C2B C3B C4B . . . . -66.(2) ?
C2B C3B C4B C5B . . . . 59.(3) ?
C3B C4B C5B C6B . . . . -55.(3) ?
C4B C5B C6B C7B . . . . -65.(3) ?
C4B C5B C6B C1B . . . . 55.(2) ?
C10B C1B C6B C7B . . . . -55.9(17) ?
C2B C1B C6B C7B . . . . 66.1(19) ?
C10B C1B C6B C5B . . . . -178.8(15) ?
C2B C1B C6B C5B . . . . -56.9(17) ?
C5B C6B C7B C8B . . . . -178.1(18) ?
C1B C6B C7B C8B . . . . 61.(2) ?
C6B C7B C8B C9B . . . . -64.(2) ?
C7B C8B C9B C10B . . . . 59.(2) ?
C8B C9B C10B C1B . . . . -57.(3) ?
C2B C1B C10B C9B . . . . -63.(2) ?
C6B C1B C10B C9B . . . . 57.(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_150K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305813'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_c_Dec_k180K_150K_hu_aP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.932 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2827(3)
_cell_length_b                   10.6032(3)
_cell_length_c                   11.9913(4)
_cell_angle_alpha                113.4349(8)
_cell_angle_beta                 90.0430(9)
_cell_angle_gamma                112.8814(8)
_cell_volume                     875.04(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5789
_cell_measurement_theta_min      2.7156
_cell_measurement_theta_max      25.3645
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10768
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2894
_reflns_number_gt                2438
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1043
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         2894
_refine_ls_number_parameters     264
_refine_ls_number_restraints     110
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.2768P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.131
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.007(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.74489(17) 0.20018(15) 0.56305(11) 0.0284(3) Uani d . P D 0.9711(19) A 1
H H1A 0.6346 0.1321 0.5799 0.034 Uiso calc U P R 0.9711(19) A 1
C C2A 0.77114(19) 0.36315(17) 0.64175(11) 0.0329(3) Uani d U P D 0.9711(19) A 1
H H2A1 0.7834 0.3837 0.7301 0.039 Uiso calc U P R 0.9711(19) A 1
H H2A2 0.8825 0.4343 0.6303 0.039 Uiso calc U P R 0.9711(19) A 1
C C3A 0.6144(2) 0.3902(2) 0.60648(13) 0.0435(4) Uani d . P D 0.9711(19) A 1
H H3A1 0.6377 0.4977 0.656 0.052 Uiso calc U P R 0.9711(19) A 1
H H3A2 0.505 0.3261 0.6255 0.052 Uiso calc U P R 0.9711(19) A 1
C C4A 0.5860(2) 0.35239(19) 0.46899(13) 0.0443(4) Uani d U P D 0.9711(19) A 1
H H4A1 0.4797 0.365 0.4473 0.053 Uiso calc U P R 0.9711(19) A 1
H H4A2 0.6905 0.4239 0.4518 0.053 Uiso calc U P R 0.9711(19) A 1
C C5A 0.5604(2) 0.18999(16) 0.38919(13) 0.0364(4) Uani d U P D 0.9711(19) A 1
H H5A1 0.5509 0.1717 0.3013 0.044 Uiso calc U P R 0.9711(19) A 1
H H5A2 0.4473 0.1185 0.3985 0.044 Uiso calc U P R 0.9711(19) A 1
C C6A 0.71343(17) 0.15778(15) 0.42361(11) 0.0293(3) Uani d . P D 0.9711(19) A 1
H H6A 0.6753 0.0457 0.3788 0.035 Uiso calc U P R 0.9711(19) A 1
C C7A 0.8860(2) 0.23448(17) 0.38314(12) 0.0403(4) Uani d U P D 0.9711(19) A 1
H H7A1 0.863 0.2002 0.2926 0.048 Uiso calc U P R 0.9711(19) A 1
H H7A2 0.9254 0.3458 0.4235 0.048 Uiso calc U P R 0.9711(19) A 1
C C8A 1.0338(2) 0.1968(2) 0.41717(16) 0.0536(5) Uani d U P D 0.9711(19) A 1
H H8A1 1.1447 0.2513 0.3932 0.064 Uiso calc U P R 0.9711(19) A 1
H H8A2 0.9992 0.0865 0.3708 0.064 Uiso calc U P R 0.9711(19) A 1
C C9A 1.0686(2) 0.2420(2) 0.55642(14) 0.0486(4) Uani d . P D 0.9711(19) A 1
H H9A1 1.1589 0.2103 0.5752 0.058 Uiso calc U P R 0.9711(19) A 1
H H9A2 1.1162 0.3538 0.6026 0.058 Uiso calc U P R 0.9711(19) A 1
C C10A 0.8984(2) 0.16825(19) 0.59772(13) 0.0393(4) Uani d . P D 0.9711(19) A 1
H H10A 0.9229 0.2054 0.6886 0.047 Uiso calc U P R 0.9711(19) A 1
H H10B 0.8609 0.0571 0.5599 0.047 Uiso calc U P R 0.9711(19) A 1
C C1C 0.864(3) 0.349(3) 0.5811(19) 0.032(11) Uiso d . P D 0.0289(19) A 2
H H1C 0.9877 0.4287 0.6227 0.038 Uiso calc U P R 0.0289(19) A 2
C C2C 0.729(4) 0.409(3) 0.637(2) 0.022(8) Uiso d U P D 0.0289(19) A 2
H H2C1 0.7451 0.436 0.7267 0.026 Uiso calc U P R 0.0289(19) A 2
H H2C2 0.7522 0.503 0.6275 0.026 Uiso calc U P R 0.0289(19) A 2
C C3C 0.538(4) 0.294(5) 0.576(3) 0.049(14) Uiso d . P D 0.0289(19) A 2
H H3C1 0.4541 0.3389 0.6122 0.059 Uiso calc U P R 0.0289(19) A 2
H H3C2 0.5098 0.2031 0.591 0.059 Uiso calc U P R 0.0289(19) A 2
C C4C 0.516(3) 0.250(5) 0.437(3) 0.026(7) Uiso d U P D 0.0289(19) A 2
H H4C1 0.3937 0.1726 0.3959 0.031 Uiso calc U P R 0.0289(19) A 2
H H4C2 0.5361 0.3403 0.4229 0.031 Uiso calc U P R 0.0289(19) A 2
C C5C 0.650(3) 0.187(4) 0.382(2) 0.021(7) Uiso d U P D 0.0289(19) A 2
H H5C1 0.6317 0.1559 0.2917 0.025 Uiso calc U P R 0.0289(19) A 2
H H5C2 0.6286 0.0961 0.3954 0.025 Uiso calc U P R 0.0289(19) A 2
C C6C 0.843(3) 0.305(3) 0.440(2) 0.039(12) Uiso d . P D 0.0289(19) A 2
H H6C 0.8655 0.3965 0.4262 0.047 Uiso calc U P R 0.0289(19) A 2
C C7C 0.979(4) 0.242(4) 0.386(3) 0.015(7) Uiso d U P D 0.0289(19) A 2
H H7C1 0.9152 0.1374 0.3203 0.019 Uiso calc U P R 0.0289(19) A 2
H H7C2 1.0581 0.3053 0.3489 0.019 Uiso calc U P R 0.0289(19) A 2
C C8C 1.093(4) 0.240(5) 0.485(4) 0.048(9) Uiso d U P D 0.0289(19) A 2
H H8C1 1.1674 0.3453 0.5455 0.057 Uiso calc U P R 0.0289(19) A 2
H H8C2 1.1731 0.1933 0.4455 0.057 Uiso calc U P R 0.0289(19) A 2
C C9C 0.980(7) 0.151(6) 0.553(5) 0.066(19) Uiso d . P D 0.0289(19) A 2
H H9C1 0.9239 0.0413 0.4965 0.08 Uiso calc U P R 0.0289(19) A 2
H H9C2 1.0579 0.1663 0.6242 0.08 Uiso calc U P R 0.0289(19) A 2
C C10C 0.838(5) 0.205(3) 0.597(3) 0.016(9) Uiso d . P D 0.0289(19) A 2
H H10E 0.8402 0.2274 0.6858 0.02 Uiso calc U P R 0.0289(19) A 2
H H10F 0.7196 0.1234 0.5506 0.02 Uiso calc U P R 0.0289(19) A 2
C C1B 0.54475(17) 0.79991(15) 0.93695(11) 0.0284(3) Uani d . P D 0.9723(18) B 1
H H1B 0.5022 0.8682 0.9204 0.034 Uiso calc U P R 0.9723(18) B 1
C C2B 0.40757(19) 0.63665(16) 0.85817(11) 0.0327(3) Uani d . P D 0.9723(18) B 1
H H2B1 0.3986 0.6163 0.7698 0.039 Uiso calc U P R 0.9723(18) B 1
H H2B2 0.4481 0.5653 0.8692 0.039 Uiso calc U P R 0.9723(18) B 1
C C3B 0.22449(19) 0.6095(2) 0.89382(13) 0.0436(4) Uani d . P D 0.9723(18) B 1
H H3B1 0.1407 0.5019 0.8444 0.052 Uiso calc U P R 0.9723(18) B 1
H H3B2 0.1784 0.6734 0.8749 0.052 Uiso calc U P R 0.9723(18) B 1
C C4B 0.23426(19) 0.64715(19) 1.03113(13) 0.0437(4) Uani d U P D 0.9723(18) B 1
H H4B1 0.2677 0.5757 1.0483 0.052 Uiso calc U P R 0.9723(18) B 1
H H4B2 0.1155 0.6346 1.053 0.052 Uiso calc U P R 0.9723(18) B 1
C C5B 0.3710(2) 0.80997(16) 1.11090(13) 0.0361(4) Uani d U P D 0.9723(18) B 1
H H5B1 0.3288 0.8814 1.1016 0.043 Uiso calc U P R 0.9723(18) B 1
H H5B2 0.38 0.8284 1.1988 0.043 Uiso calc U P R 0.9723(18) B 1
C C6B 0.55588(17) 0.84215(15) 1.07629(11) 0.0290(3) Uani d . P D 0.9723(18) B 1
H H6B 0.6293 0.9542 1.1211 0.035 Uiso calc U P R 0.9723(18) B 1
C C7B 0.6527(2) 0.76587(18) 1.11671(12) 0.0408(4) Uani d U P D 0.9723(18) B 1
H H7B1 0.6644 0.8004 1.2073 0.049 Uiso calc U P R 0.9723(18) B 1
H H7B2 0.5813 0.6545 1.0766 0.049 Uiso calc U P R 0.9723(18) B 1
C C8B 0.8378(2) 0.8037(2) 1.08218(15) 0.0532(5) Uani d U P D 0.9723(18) B 1
H H8B1 0.9128 0.9141 1.1284 0.064 Uiso calc U P R 0.9723(18) B 1
H H8B2 0.8949 0.7495 1.1062 0.064 Uiso calc U P R 0.9723(18) B 1
C C9B 0.8268(2) 0.7583(2) 0.94342(15) 0.0483(4) Uani d U P D 0.9723(18) B 1
H H9B1 0.9486 0.79 0.9245 0.058 Uiso calc U P R 0.9723(18) B 1
H H9B2 0.7631 0.6466 0.8974 0.058 Uiso calc U P R 0.9723(18) B 1
C C10B 0.7297(2) 0.83200(18) 0.90209(13) 0.0387(4) Uani d . P D 0.9723(18) B 1
H H10C 0.7169 0.7948 0.8112 0.046 Uiso calc U P R 0.9723(18) B 1
H H10D 0.8028 0.9431 0.9398 0.046 Uiso calc U P R 0.9723(18) B 1
C C1D 0.513(3) 0.643(3) 0.919(2) 0.034(11) Uiso d . P D 0.0277(18) B 2
H H1D 0.5546 0.5609 0.8796 0.041 Uiso calc U P R 0.0277(18) B 2
C C2D 0.316(3) 0.582(4) 0.863(3) 0.031(12) Uiso d . P D 0.0277(18) B 2
H H2D1 0.3021 0.5484 0.7728 0.037 Uiso calc U P R 0.0277(18) B 2
H H2D2 0.2438 0.4932 0.8789 0.037 Uiso calc U P R 0.0277(18) B 2
C C3D 0.246(5) 0.704(5) 0.920(3) 0.039(13) Uiso d . P D 0.0277(18) B 2
H H3D1 0.1188 0.662 0.8842 0.047 Uiso calc U P R 0.0277(18) B 2
H H3D2 0.3136 0.7911 0.9014 0.047 Uiso calc U P R 0.0277(18) B 2
C C4D 0.270(4) 0.755(5) 1.060(3) 0.030(5) Uiso d U P D 0.0277(18) B 2
H H4D1 0.2272 0.8344 1.0984 0.036 Uiso calc U P R 0.0277(18) B 2
H H4D2 0.199 0.6677 1.0778 0.036 Uiso calc U P R 0.0277(18) B 2
C C5D 0.467(5) 0.817(4) 1.115(3) 0.025(5) Uiso d U P D 0.0277(18) B 2
H H5D1 0.4819 0.8535 1.2054 0.03 Uiso calc U P R 0.0277(18) B 2
H H5D2 0.5379 0.9042 1.0968 0.03 Uiso calc U P R 0.0277(18) B 2
C C6D 0.540(3) 0.695(3) 1.061(2) 0.049(14) Uiso d . P D 0.0277(18) B 2
H H6D 0.4696 0.6075 1.0796 0.058 Uiso calc U P R 0.0277(18) B 2
C C7D 0.739(4) 0.758(5) 1.113(3) 0.020(8) Uiso d U P D 0.0277(18) B 2
H H7D1 0.782 0.8652 1.1753 0.025 Uiso calc U P R 0.0277(18) B 2
H H7D2 0.7548 0.6991 1.1555 0.025 Uiso calc U P R 0.0277(18) B 2
C C8D 0.849(4) 0.749(6) 1.011(4) 0.062(10) Uiso d U P D 0.0277(18) B 2
H H8D1 0.8132 0.6413 0.9534 0.074 Uiso calc U P R 0.0277(18) B 2
H H8D2 0.9765 0.7937 1.0476 0.074 Uiso calc U P R 0.0277(18) B 2
C C9D 0.824(4) 0.833(5) 0.939(4) 0.035(9) Uiso d U P D 0.0277(18) B 2
H H9D1 0.8804 0.9434 0.9919 0.042 Uiso calc U P R 0.0277(18) B 2
H H9D2 0.8834 0.8121 0.8661 0.042 Uiso calc U P R 0.0277(18) B 2
C C10D 0.628(4) 0.781(4) 0.896(3) 0.013(9) Uiso d . P D 0.0277(18) B 2
H H10G 0.6056 0.7552 0.807 0.016 Uiso calc U P R 0.0277(18) B 2
H H10H 0.5944 0.8657 0.9416 0.016 Uiso calc U P R 0.0277(18) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.5279(19) ?
C1A C10A . 1.5328(19) ?
C1A C6A . 1.5415(17) ?
C1A H1A . 1.0 ?
C2A C3A . 1.526(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.5281(19) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.527(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.530(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.534(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.528(2) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.535(2) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.515(2) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C2C . 1.530(10) ?
C1C C10C . 1.540(10) ?
C1C C6C . 1.556(10) ?
C1C H1C . 1.0 ?
C2C C3C . 1.525(11) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.532(10) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.527(10) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.535(10) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.539(10) ?
C6C H6C . 1.0 ?
C7C C8C . 1.520(11) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.530(10) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.513(10) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.5316(19) ?
C1B C2B . 1.5324(19) ?
C1B C6B . 1.5406(17) ?
C1B H1B . 1.0 ?
C2B C3B . 1.525(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.5259(19) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.531(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.5300(19) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.532(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.529(2) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.529(2) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.516(2) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C2D . 1.537(10) ?
C1D C10D . 1.541(10) ?
C1D C6D . 1.555(10) ?
C1D H1D . 1.0 ?
C2D C3D . 1.526(10) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.532(10) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.532(10) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.538(10) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.541(10) ?
C6D H6D . 1.0 ?
C7D C8D . 1.524(11) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.525(10) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.510(10) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.64(11) ?
C2A C1A C6A . . 111.95(11) ?
C10A C1A C6A . . 110.71(10) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C3A C2A C1A . . 111.25(12) ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 110.87(11) ?
C2A C3A H3A1 . . 109.5 ?
C4A C3A H3A1 . . 109.5 ?
C2A C3A H3A2 . . 109.5 ?
C4A C3A H3A2 . . 109.5 ?
H3A1 C3A H3A2 . . 108.1 ?
C5A C4A C3A . . 111.23(12) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.62(11) ?
C4A C5A H5A1 . . 109.1 ?
C6A C5A H5A1 . . 109.1 ?
C4A C5A H5A2 . . 109.1 ?
C6A C5A H5A2 . . 109.1 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.18(12) ?
C5A C6A C1A . . 110.64(11) ?
C7A C6A C1A . . 111.37(10) ?
C5A C6A H6A . . 107.1 ?
C7A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 111.35(13) ?
C8A C7A H7A1 . . 109.4 ?
C6A C7A H7A1 . . 109.4 ?
C8A C7A H7A2 . . 109.4 ?
C6A C7A H7A2 . . 109.4 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 111.10(12) ?
C7A C8A H8A1 . . 109.4 ?
C9A C8A H8A1 . . 109.4 ?
C7A C8A H8A2 . . 109.4 ?
C9A C8A H8A2 . . 109.4 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.73(12) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 113.44(13) ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C1A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C2C C1C C10C . . 111.2(13) ?
C2C C1C C6C . . 110.8(11) ?
C10C C1C C6C . . 107.2(12) ?
C2C C1C H1C . . 109.2 ?
C10C C1C H1C . . 109.2 ?
C6C C1C H1C . . 109.2 ?
C3C C2C C1C . . 112.2(13) ?
C3C C2C H2C1 . . 109.2 ?
C1C C2C H2C1 . . 109.2 ?
C3C C2C H2C2 . . 109.2 ?
C1C C2C H2C2 . . 109.2 ?
H2C1 C2C H2C2 . . 107.9 ?
C2C C3C C4C . . 108.6(14) ?
C2C C3C H3C1 . . 110.0 ?
C4C C3C H3C1 . . 110.0 ?
C2C C3C H3C2 . . 110.0 ?
C4C C3C H3C2 . . 110.0 ?
H3C1 C3C H3C2 . . 108.4 ?
C5C C4C C3C . . 110.4(14) ?
C5C C4C H4C1 . . 109.6 ?
C3C C4C H4C1 . . 109.6 ?
C5C C4C H4C2 . . 109.6 ?
C3C C4C H4C2 . . 109.6 ?
H4C1 C4C H4C2 . . 108.1 ?
C4C C5C C6C . . 111.9(14) ?
C4C C5C H5C1 . . 109.2 ?
C6C C5C H5C1 . . 109.2 ?
C4C C5C H5C2 . . 109.2 ?
C6C C5C H5C2 . . 109.2 ?
H5C1 C5C H5C2 . . 107.9 ?
C5C C6C C7C . . 112.4(14) ?
C5C C6C C1C . . 106.9(12) ?
C7C C6C C1C . . 109.4(11) ?
C5C C6C H6C . . 109.4 ?
C7C C6C H6C . . 109.4 ?
C1C C6C H6C . . 109.4 ?
C8C C7C C6C . . 111.9(13) ?
C8C C7C H7C1 . . 109.2 ?
C6C C7C H7C1 . . 109.2 ?
C8C C7C H7C2 . . 109.2 ?
C6C C7C H7C2 . . 109.2 ?
H7C1 C7C H7C2 . . 107.9 ?
C7C C8C C9C . . 112.7(15) ?
C7C C8C H8C1 . . 109.1 ?
C9C C8C H8C1 . . 109.1 ?
C7C C8C H8C2 . . 109.1 ?
C9C C8C H8C2 . . 109.1 ?
H8C1 C8C H8C2 . . 107.8 ?
C10C C9C C8C . . 109.7(12) ?
C10C C9C H9C1 . . 109.7 ?
C8C C9C H9C1 . . 109.7 ?
C10C C9C H9C2 . . 109.7 ?
C8C C9C H9C2 . . 109.7 ?
H9C1 C9C H9C2 . . 108.2 ?
C9C C10C C1C . . 112.2(12) ?
C9C C10C H10E . . 109.2 ?
C1C C10C H10E . . 109.2 ?
C9C C10C H10F . . 109.2 ?
C1C C10C H10F . . 109.2 ?
H10E C10C H10F . . 107.9 ?
C10B C1B C2B . . 112.88(11) ?
C10B C1B C6B . . 110.79(11) ?
C2B C1B C6B . . 111.85(10) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.48(11) ?
C3B C2B H2B1 . . 109.3 ?
C1B C2B H2B1 . . 109.3 ?
C3B C2B H2B2 . . 109.3 ?
C1B C2B H2B2 . . 109.3 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.99(11) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.14(12) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.67(11) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.28(12) ?
C5B C6B C1B . . 110.70(11) ?
C7B C6B C1B . . 111.39(11) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.27(13) ?
C8B C7B H7B1 . . 109.4 ?
C6B C7B H7B1 . . 109.4 ?
C8B C7B H7B2 . . 109.4 ?
C6B C7B H7B2 . . 109.4 ?
H7B1 C7B H7B2 . . 108.0 ?
C9B C8B C7B . . 111.21(12) ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 110.72(13) ?
C10B C9B H9B1 . . 109.5 ?
C8B C9B H9B1 . . 109.5 ?
C10B C9B H9B2 . . 109.5 ?
C8B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 108.1 ?
C9B C10B C1B . . 113.35(13) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C2D C1D C10D . . 110.6(13) ?
C2D C1D C6D . . 111.0(12) ?
C10D C1D C6D . . 106.9(12) ?
C2D C1D H1D . . 109.4 ?
C10D C1D H1D . . 109.4 ?
C6D C1D H1D . . 109.4 ?
C3D C2D C1D . . 111.3(13) ?
C3D C2D H2D1 . . 109.4 ?
C1D C2D H2D1 . . 109.4 ?
C3D C2D H2D2 . . 109.4 ?
C1D C2D H2D2 . . 109.4 ?
H2D1 C2D H2D2 . . 108.0 ?
C2D C3D C4D . . 108.3(14) ?
C2D C3D H3D1 . . 110.0 ?
C4D C3D H3D1 . . 110.0 ?
C2D C3D H3D2 . . 110.0 ?
C4D C3D H3D2 . . 110.0 ?
H3D1 C3D H3D2 . . 108.4 ?
C5D C4D C3D . . 110.0(14) ?
C5D C4D H4D1 . . 109.7 ?
C3D C4D H4D1 . . 109.7 ?
C5D C4D H4D2 . . 109.7 ?
C3D C4D H4D2 . . 109.7 ?
H4D1 C4D H4D2 . . 108.2 ?
C4D C5D C6D . . 111.8(14) ?
C4D C5D H5D1 . . 109.3 ?
C6D C5D H5D1 . . 109.3 ?
C4D C5D H5D2 . . 109.3 ?
C6D C5D H5D2 . . 109.3 ?
H5D1 C5D H5D2 . . 107.9 ?
C5D C6D C7D . . 112.1(15) ?
C5D C6D C1D . . 106.7(12) ?
C7D C6D C1D . . 109.5(11) ?
C5D C6D H6D . . 109.5 ?
C7D C6D H6D . . 109.5 ?
C1D C6D H6D . . 109.5 ?
C8D C7D C6D . . 111.1(13) ?
C8D C7D H7D1 . . 109.4 ?
C6D C7D H7D1 . . 109.4 ?
C8D C7D H7D2 . . 109.4 ?
C6D C7D H7D2 . . 109.4 ?
H7D1 C7D H7D2 . . 108.0 ?
C7D C8D C9D . . 112.0(15) ?
C7D C8D H8D1 . . 109.2 ?
C9D C8D H8D1 . . 109.2 ?
C7D C8D H8D2 . . 109.2 ?
C9D C8D H8D2 . . 109.2 ?
H8D1 C8D H8D2 . . 107.9 ?
C10D C9D C8D . . 110.3(13) ?
C10D C9D H9D1 . . 109.6 ?
C8D C9D H9D1 . . 109.6 ?
C10D C9D H9D2 . . 109.6 ?
C8D C9D H9D2 . . 109.6 ?
H9D1 C9D H9D2 . . 108.1 ?
C9D C10D C1D . . 111.2(12) ?
C9D C10D H10G . . 109.4 ?
C1D C10D H10G . . 109.4 ?
C9D C10D H10H . . 109.4 ?
C1D C10D H10H . . 109.4 ?
H10G C10D H10H . . 108.0 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A_a C1A_a C2A_a C3A_a . . . . -178.93(12) ?
C6A C1A C2A C3A . . . . 55.55(15) ?
C1A C2A C3A C4A . . . . -56.41(17) ?
C2A C3A C4A C5A . . . . 55.80(19) ?
C3A C4A C5A C6A . . . . -54.85(19) ?
C4A C5A C6A C7A . . . . -72.69(16) ?
C4A C5A C6A C1A . . . . 53.11(17) ?
C2A C1A C6A C5A . . . . -53.32(14) ?
C10A C1A C6A C5A . . . . -179.89(12) ?
C2A C1A C6A C7A . . . . 73.48(15) ?
C10A C1A C6A C7A . . . . -53.09(15) ?
C5A C6A C7A C8A . . . . -178.92(11) ?
C1A C6A C7A C8A . . . . 55.68(15) ?
C6A C7A C8A C9A . . . . -56.66(17) ?
C7A C8A C9A C10A . . . . 55.4(2) ?
C8A C9A C10A C1A . . . . -54.46(19) ?
C2A C1A C10A C9A . . . . -72.85(15) ?
C6A C1A C10A C9A . . . . 53.34(16) ?
C10C C1C C2C C3C . . . . -61.(3) ?
C6C C1C C2C C3C . . . . 59.(2) ?
C1C C2C C3C C4C . . . . -57.(3) ?
C2C C3C C4C C5C . . . . 57.(3) ?
C3C C4C C5C C6C . . . . -61.(3) ?
C4C C5C C6C C7C . . . . 179.(2) ?
C4C C5C C6C C1C . . . . 59.(2) ?
C2C C1C C6C C5C . . . . -57.2(19) ?
C10C C1C C6C C5C . . . . 64.(2) ?
C2C C1C C6C C7C . . . . -179.2(18) ?
C10C C1C C6C C7C . . . . -58.(2) ?
C5C C6C C7C C8C . . . . -118.(3) ?
C1C C6C C7C C8C . . . . 0.(3) ?
C6C C7C C8C C9C . . . . 56.(3) ?
C7C C8C C9C C10C . . . . -50.(4) ?
C8C C9C C10C C1C . . . . -9.(4) ?
C2C C1C C10C C9C . . . . -175.(3) ?
C6C C1C C10C C9C . . . . 64.(3) ?
C10B C1B C2B C3B . . . . -179.04(12) ?
C6B C1B C2B C3B . . . . 55.22(15) ?
C1B C2B C3B C4B . . . . -56.21(17) ?
C2B C3B C4B C5B . . . . 55.67(18) ?
C3B C4B C5B C6B . . . . -54.89(18) ?
C4B C5B C6B C7B . . . . -72.74(16) ?
C4B C5B C6B C1B . . . . 53.21(16) ?
C10B C1B C6B C5B . . . . -179.99(11) ?
C2B C1B C6B C5B . . . . -53.10(14) ?
C10B C1B C6B C7B . . . . -52.99(15) ?
C2B C1B C6B C7B . . . . 73.89(14) ?
C5B C6B C7B C8B . . . . -178.96(11) ?
C1B C6B C7B C8B . . . . 55.46(15) ?
C6B C7B C8B C9B . . . . -56.70(17) ?
C7B C8B C9B C10B . . . . 55.6(2) ?
C8B C9B C10B C1B . . . . -54.54(19) ?
C2B C1B C10B C9B . . . . -73.04(15) ?
C6B C1B C10B C9B . . . . 53.28(16) ?
C10D C1D C2D C3D . . . . -59.(3) ?
C6D C1D C2D C3D . . . . 60.(2) ?
C1D C2D C3D C4D . . . . -59.(3) ?
C2D C3D C4D C5D . . . . 59.(3) ?
C3D C4D C5D C6D . . . . -61.(3) ?
C4D C5D C6D C7D . . . . 179.(2) ?
C4D C5D C6D C1D . . . . 59.(2) ?
C2D C1D C6D C5D . . . . -57.3(19) ?
C10D C1D C6D C5D . . . . 63.(2) ?
C2D C1D C6D C7D . . . . -178.9(18) ?
C10D C1D C6D C7D . . . . -58.(2) ?
C5D C6D C7D C8D . . . . -118.(3) ?
C1D C6D C7D C8D . . . . 0.(3) ?
C6D C7D C8D C9D . . . . 57.(3) ?
C7D C8D C9D C10D . . . . -51.(4) ?
C8D C9D C10D C1D . . . . -10.(4) ?
C2D C1D C10D C9D . . . . -174.(3) ?
C6D C1D C10D C9D . . . . 65.(3) ?
_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_160K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305818'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9843(4)
_cell_length_b                   8.2804(3)
_cell_length_c                   18.0191(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.4692(10)
_cell_angle_gamma                90
_cell_volume                     1752.42(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5511
_cell_measurement_theta_min      2.7170
_cell_measurement_theta_max      25.3843
_cell_measurement_temperature    160.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      160.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10395
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1537
_reflns_number_gt                1354
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1052
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         1537
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.9911P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.141
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0021(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65503(10) 0.36683(16) 0.57898(6) 0.0316(3) Uani d . P D 0.956(2) A 1
H H1 0.6437 0.349 0.5231 0.038 Uiso calc U P R 0.956(2) A 1
C C2 0.73414(11) 0.2329(2) 0.61708(8) 0.0441(4) Uani d . P D 0.956(2) A 1
H H2A 0.8074 0.2391 0.5997 0.053 Uiso calc U P R 0.956(2) A 1
H H2B 0.75 0.2496 0.6726 0.053 Uiso calc U P R 0.956(2) A 1
C C3 0.68229(15) 0.06617(19) 0.59910(13) 0.0581(5) Uani d . P D 0.956(2) A 1
H H3A 0.7342 -0.0166 0.6266 0.07 Uiso calc U P R 0.956(2) A 1
H H3B 0.6736 0.0449 0.5442 0.07 Uiso calc U P R 0.956(2) A 1
C C4 0.56620(16) 0.05300(19) 0.62162(13) 0.0537(5) Uani d . P D 0.956(2) A 1
H H4A 0.5321 -0.0536 0.606 0.064 Uiso calc U P R 0.956(2) A 1
H H4B 0.576 0.0613 0.6773 0.064 Uiso calc U P R 0.956(2) A 1
C C5 0.48689(11) 0.18603(18) 0.58444(8) 0.0421(4) Uani d . P D 0.956(2) A 1
H H5A 0.4146 0.1794 0.6029 0.05 Uiso calc U P R 0.956(2) A 1
H H5B 0.4692 0.1679 0.529 0.05 Uiso calc U P R 0.956(2) A 1
C C6 0.53679(9) 0.35559(15) 0.60022(6) 0.0307(3) Uani d . P D 0.956(2) A 1
H H6 0.4855 0.4315 0.5662 0.037 Uiso calc U P R 0.956(2) A 1
C C7 0.53988(10) 0.41136(18) 0.68152(8) 0.0361(3) Uani d . P D 0.956(2) A 1
H H7A 0.4618 0.409 0.6919 0.043 Uiso calc U P R 0.956(2) A 1
H H7B 0.5874 0.336 0.7171 0.043 Uiso calc U P R 0.956(2) A 1
C C8 0.58802(12) 0.58177(19) 0.69467(9) 0.0471(4) Uani d . P D 0.956(2) A 1
H H8A 0.5924 0.6123 0.7483 0.056 Uiso calc U P R 0.956(2) A 1
H H8B 0.5365 0.6589 0.6627 0.056 Uiso calc U P R 0.956(2) A 1
C C9 0.70644(12) 0.59214(19) 0.67567(8) 0.0476(4) Uani d . P D 0.956(2) A 1
H H9A 0.7339 0.7051 0.6817 0.057 Uiso calc U P R 0.956(2) A 1
H H9B 0.7599 0.524 0.7114 0.057 Uiso calc U P R 0.956(2) A 1
C C10 0.70479(11) 0.5361(2) 0.59480(7) 0.0394(4) Uani d . P D 0.956(2) A 1
H H10A 0.7835 0.5371 0.5856 0.047 Uiso calc U P R 0.956(2) A 1
H H10B 0.6593 0.6132 0.5591 0.047 Uiso calc U P R 0.956(2) A 1
C C1B 0.5984(13) 0.3057(18) 0.6792(9) 0.032(6) Uiso d . P D 0.044(2) A 2
H H1B 0.6048 0.2289 0.7227 0.039 Uiso calc U P R 0.044(2) A 2
C C2B 0.5085(13) 0.242(3) 0.6129(12) 0.027(7) Uiso d . P D 0.044(2) A 2
H H2B1 0.4329 0.2399 0.6272 0.032 Uiso calc U P R 0.044(2) A 2
H H2B2 0.5039 0.3136 0.5685 0.032 Uiso calc U P R 0.044(2) A 2
C C3B 0.5411(16) 0.072(2) 0.5930(13) 0.022(7) Uiso d . P D 0.044(2) A 2
H H3B1 0.4801 0.027 0.5533 0.026 Uiso calc U P R 0.044(2) A 2
H H3B2 0.5493 0.0024 0.6383 0.026 Uiso calc U P R 0.044(2) A 2
C C4B 0.6540(17) 0.075(3) 0.5644(13) 0.035(9) Uiso d . P D 0.044(2) A 2
H H4B1 0.6754 -0.0358 0.5524 0.042 Uiso calc U P R 0.044(2) A 2
H H4B2 0.6454 0.1412 0.5177 0.042 Uiso calc U P R 0.044(2) A 2
C C5B 0.7452(15) 0.147(2) 0.6257(13) 0.034(7) Uiso d . P D 0.044(2) A 2
H H5B1 0.8164 0.1569 0.6061 0.041 Uiso calc U P R 0.044(2) A 2
H H5B2 0.76 0.0716 0.6692 0.041 Uiso calc U P R 0.044(2) A 2
C C6B 0.7148(12) 0.3132(18) 0.6538(10) 0.037(7) Uiso d . P D 0.044(2) A 2
H H6B 0.7749 0.3449 0.6983 0.045 Uiso calc U P R 0.044(2) A 2
C C7B 0.7071(18) 0.444(2) 0.5929(10) 0.016(5) Uiso d . P D 0.044(2) A 2
H H7B1 0.7795 0.4481 0.5744 0.019 Uiso calc U P R 0.044(2) A 2
H H7B2 0.6453 0.4167 0.5495 0.019 Uiso calc U P R 0.044(2) A 2
C C8B 0.6835(16) 0.609(2) 0.6244(15) 0.026(6) Uiso d . P D 0.044(2) A 2
H H8B1 0.6853 0.6932 0.5857 0.032 Uiso calc U P R 0.044(2) A 2
H H8B2 0.743 0.6342 0.6694 0.032 Uiso calc U P R 0.044(2) A 2
C C9B 0.5660(17) 0.606(2) 0.6462(16) 0.042(8) Uiso d . P D 0.044(2) A 2
H H9B1 0.55 0.7117 0.6676 0.05 Uiso calc U P R 0.044(2) A 2
H H9B2 0.506 0.5842 0.601 0.05 Uiso calc U P R 0.044(2) A 2
C C10B 0.5672(19) 0.473(2) 0.7049(11) 0.028(7) Uiso d . P D 0.044(2) A 2
H H10C 0.4909 0.467 0.718 0.034 Uiso calc U P R 0.044(2) A 2
H H10D 0.6223 0.5028 0.7515 0.034 Uiso calc U P R 0.044(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.5278(19) ?
C1 C2 . 1.5300(19) ?
C1 C6 . 1.5422(15) ?
C1 H1 . 1.0 ?
C2 C3 . 1.522(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.529(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.521(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5305(18) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.5294(17) ?
C6 H6 . 1.0 ?
C7 C8 . 1.525(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.5270(18) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.5256(18) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C10B . 1.531(9) ?
C1B C2B . 1.535(10) ?
C1B C6B . 1.553(9) ?
C1B H1B . 1.0 ?
C2B C3B . 1.517(10) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.541(10) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.513(10) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.535(9) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.532(10) ?
C6B H6B . 1.0 ?
C7B C8B . 1.525(10) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.537(10) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.525(10) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.41(11) ?
C10 C1 C6 . . 110.67(10) ?
C2 C1 C6 . . 111.28(10) ?
C10 C1 H1 . . 107.0 ?
C2 C1 H1 . . 107.0 ?
C6 C1 H1 . . 107.0 ?
C3 C2 C1 . . 111.81(12) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 111.27(12) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.70(13) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.31(12) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 112.90(10) ?
C7 C6 C1 . . 111.78(9) ?
C5 C6 C1 . . 110.71(10) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.38(11) ?
C8 C7 H7A . . 109.4 ?
C6 C7 H7A . . 109.4 ?
C8 C7 H7B . . 109.4 ?
C6 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 110.91(11) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.16(11) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.80(11) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C10B C1B C2B . . 111.8(11) ?
C10B C1B C6B . . 109.9(10) ?
C2B C1B C6B . . 108.5(10) ?
C10B C1B H1B . . 108.8 ?
C2B C1B H1B . . 108.8 ?
C6B C1B H1B . . 108.8 ?
C3B C2B C1B . . 109.2(11) ?
C3B C2B H2B1 . . 109.8 ?
C1B C2B H2B1 . . 109.8 ?
C3B C2B H2B2 . . 109.8 ?
C1B C2B H2B2 . . 109.8 ?
H2B1 C2B H2B2 . . 108.3 ?
C2B C3B C4B . . 110.5(12) ?
C2B C3B H3B1 . . 109.6 ?
C4B C3B H3B1 . . 109.6 ?
C2B C3B H3B2 . . 109.6 ?
C4B C3B H3B2 . . 109.6 ?
H3B1 C3B H3B2 . . 108.1 ?
C5B C4B C3B . . 108.4(12) ?
C5B C4B H4B1 . . 110.0 ?
C3B C4B H4B1 . . 110.0 ?
C5B C4B H4B2 . . 110.0 ?
C3B C4B H4B2 . . 110.0 ?
H4B1 C4B H4B2 . . 108.4 ?
C4B C5B C6B . . 114.1(12) ?
C4B C5B H5B1 . . 108.7 ?
C6B C5B H5B1 . . 108.7 ?
C4B C5B H5B2 . . 108.7 ?
C6B C5B H5B2 . . 108.7 ?
H5B1 C5B H5B2 . . 107.6 ?
C7B C6B C5B . . 112.4(12) ?
C7B C6B C1B . . 108.0(10) ?
C5B C6B C1B . . 110.3(10) ?
C7B C6B H6B . . 108.7 ?
C5B C6B H6B . . 108.7 ?
C1B C6B H6B . . 108.7 ?
C8B C7B C6B . . 110.8(11) ?
C8B C7B H7B1 . . 109.5 ?
C6B C7B H7B1 . . 109.5 ?
C8B C7B H7B2 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 108.1 ?
C7B C8B C9B . . 109.2(12) ?
C7B C8B H8B1 . . 109.8 ?
C9B C8B H8B1 . . 109.8 ?
C7B C8B H8B2 . . 109.8 ?
C9B C8B H8B2 . . 109.8 ?
H8B1 C8B H8B2 . . 108.3 ?
C10B C9B C8B . . 107.8(12) ?
C10B C9B H9B1 . . 110.1 ?
C8B C9B H9B1 . . 110.1 ?
C10B C9B H9B2 . . 110.1 ?
C8B C9B H9B2 . . 110.1 ?
H9B1 C9B H9B2 . . 108.5 ?
C9B C10B C1B . . 114.4(11) ?
C9B C10B H10C . . 108.7 ?
C1B C10B H10C . . 108.7 ?
C9B C10B H10D . . 108.7 ?
C1B C10B H10D . . 108.7 ?
H10C C10B H10D . . 107.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.21(11) ?
C6 C1 C2 C3 . . . . 55.25(14) ?
C1 C2 C3 C4 . . . . -56.34(19) ?
C2 C3 C4 C5 . . . . 55.1(2) ?
C3 C4 C5 C6 . . . . -54.5(2) ?
C4 C5 C6 C7 . . . . -72.73(15) ?
C4 C5 C6 C1 . . . . 53.46(15) ?
C10 C1 C6 C7 . . . . -53.17(13) ?
C2 C1 C6 C7 . . . . 73.88(13) ?
C10 C1 C6 C5 . . . . -179.98(10) ?
C2 C1 C6 C5 . . . . -52.93(14) ?
C5 C6 C7 C8 . . . . -178.95(10) ?
C1 C6 C7 C8 . . . . 55.45(14) ?
C6 C7 C8 C9 . . . . -56.40(16) ?
C7 C8 C9 C10 . . . . 55.68(18) ?
C8 C9 C10 C1 . . . . -54.82(18) ?
C2 C1 C10 C9 . . . . -72.73(15) ?
C6 C1 C10 C9 . . . . 53.14(15) ?
C10B C1B C2B C3B . . . . -176.9(15) ?
C6B C1B C2B C3B . . . . 61.6(18) ?
C1B C2B C3B C4B . . . . -64.(2) ?
C2B C3B C4B C5B . . . . 59.(2) ?
C3B C4B C5B C6B . . . . -54.(2) ?
C4B C5B C6B C7B . . . . -67.(2) ?
C4B C5B C6B C1B . . . . 54.0(19) ?
C10B C1B C6B C7B . . . . -55.1(15) ?
C2B C1B C6B C7B . . . . 67.5(15) ?
C10B C1B C6B C5B . . . . -178.3(13) ?
C2B C1B C6B C5B . . . . -55.7(15) ?
C5B C6B C7B C8B . . . . -176.7(14) ?
C1B C6B C7B C8B . . . . 61.3(17) ?
C6B C7B C8B C9B . . . . -64.(2) ?
C7B C8B C9B C10B . . . . 59.(2) ?
C8B C9B C10B C1B . . . . -56.(2) ?
C2B C1B C10B C9B . . . . -65.(2) ?
C6B C1B C10B C9B . . . . 55.2(19) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_160K_cd_aP
_database_code_depnum_ccdc_archive 'CCDC 2305815'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2845(3)
_cell_length_b                   10.6177(3)
_cell_length_c                   11.9890(4)
_cell_angle_alpha                113.3017(8)
_cell_angle_beta                 90.0282(9)
_cell_angle_gamma                112.8787(9)
_cell_volume                     877.41(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5543
_cell_measurement_theta_min      2.7142
_cell_measurement_theta_max      25.3318
_cell_measurement_temperature    160.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      160.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10773
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2905
_reflns_number_gt                2377
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1112
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_number_reflns         2905
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+0.1873P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.009(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.74437(17) 0.20051(14) 0.56339(11) 0.0303(3) Uani d . P . 0.949(3) A 1
H H1A 0.6346 0.1325 0.5807 0.036 Uiso calc U P R 0.949(3) A 1
C C2A 0.7705(2) 0.36299(18) 0.64176(12) 0.0357(4) Uani d . P . 0.949(3) A 1
H H2A1 0.8815 0.434 0.6298 0.043 Uiso calc U P R 0.949(3) A 1
H H2A2 0.7831 0.3836 0.7301 0.043 Uiso calc U P R 0.949(3) A 1
C C3A 0.6132(3) 0.3895(2) 0.60666(14) 0.0467(4) Uani d . P . 0.949(3) A 1
H H3A1 0.5042 0.3257 0.6263 0.056 Uiso calc U P R 0.949(3) A 1
H H3A2 0.6364 0.4968 0.6559 0.056 Uiso calc U P R 0.949(3) A 1
C C4A 0.5837(3) 0.3516(2) 0.46950(13) 0.0473(4) Uani d . P . 0.949(3) A 1
H H4A1 0.6875 0.4229 0.4517 0.057 Uiso calc U P R 0.949(3) A 1
H H4A2 0.4769 0.3639 0.4482 0.057 Uiso calc U P R 0.949(3) A 1
C C5A 0.5584(3) 0.18954(17) 0.38990(13) 0.0389(4) Uani d . P . 0.949(3) A 1
H H5A1 0.5482 0.1712 0.302 0.047 Uiso calc U P R 0.949(3) A 1
H H5A2 0.4456 0.1182 0.3997 0.047 Uiso calc U P R 0.949(3) A 1
C C6A 0.71246(18) 0.15784(15) 0.42412(12) 0.0309(3) Uani d . P . 0.949(3) A 1
H H6A 0.6748 0.0461 0.3797 0.037 Uiso calc U P R 0.949(3) A 1
C C7A 0.8836(3) 0.23438(18) 0.38285(13) 0.0433(4) Uani d . P . 0.949(3) A 1
H H7A1 0.8594 0.2011 0.2925 0.052 Uiso calc U P R 0.949(3) A 1
H H7A2 0.9235 0.3455 0.4238 0.052 Uiso calc U P R 0.949(3) A 1
C C8A 1.0310(3) 0.1957(3) 0.4148(2) 0.0621(8) Uani d . P . 0.949(3) A 1
H H8A1 1.1407 0.2485 0.3887 0.074 Uiso calc U P R 0.949(3) A 1
H H8A2 0.9948 0.0854 0.3694 0.074 Uiso calc U P R 0.949(3) A 1
C C9A 1.0694(3) 0.2433(3) 0.55473(17) 0.0535(6) Uani d . P . 0.949(3) A 1
H H9A1 1.1606 0.2122 0.5732 0.064 Uiso calc U P R 0.949(3) A 1
H H9A2 1.1168 0.3548 0.5998 0.064 Uiso calc U P R 0.949(3) A 1
C C10A 0.8988(2) 0.1693(2) 0.59782(13) 0.0417(4) Uani d . P . 0.949(3) A 1
H H10A 0.9244 0.2071 0.6887 0.05 Uiso calc U P R 0.949(3) A 1
H H10B 0.8617 0.0586 0.5608 0.05 Uiso calc U P R 0.949(3) A 1
C C1C 0.878(3) 0.354(3) 0.579(2) 0.041(7) Uiso d . P . 0.051(3) A 2
H H1C 0.9974 0.4409 0.6206 0.049 Uiso calc U P R 0.051(3) A 2
C C2C 0.720(5) 0.395(4) 0.631(3) 0.031(7) Uiso d . P . 0.051(3) A 2
H H2C1 0.7361 0.4161 0.7194 0.038 Uiso calc U P R 0.051(3) A 2
H H2C2 0.7423 0.4924 0.6286 0.038 Uiso calc U P R 0.051(3) A 2
C C3C 0.545(4) 0.306(5) 0.585(3) 0.048(8) Uiso d . P . 0.051(3) A 2
H H3C1 0.4717 0.3602 0.623 0.057 Uiso calc U P R 0.051(3) A 2
H H3C2 0.5066 0.2133 0.5991 0.057 Uiso calc U P R 0.051(3) A 2
C C4C 0.530(3) 0.264(4) 0.442(3) 0.029(6) Uiso d . P . 0.051(3) A 2
H H4C1 0.405 0.197 0.3983 0.035 Uiso calc U P R 0.051(3) A 2
H H4C2 0.5689 0.3573 0.4283 0.035 Uiso calc U P R 0.051(3) A 2
C C5C 0.652(4) 0.184(3) 0.393(2) 0.020(5) Uiso d . P . 0.051(3) A 2
H H5C1 0.6363 0.1089 0.4269 0.023 Uiso calc U P R 0.051(3) A 2
H H5C2 0.6258 0.1312 0.3021 0.023 Uiso calc U P R 0.051(3) A 2
C C6C 0.838(3) 0.310(3) 0.440(3) 0.042(7) Uiso d . P . 0.051(3) A 2
H H6C 0.8508 0.3971 0.4216 0.051 Uiso calc U P R 0.051(3) A 2
C C7C 0.973(5) 0.242(3) 0.386(3) 0.030(7) Uiso d . P . 0.051(3) A 2
H H7C1 0.9071 0.1471 0.3107 0.036 Uiso calc U P R 0.051(3) A 2
H H7C2 1.0625 0.3135 0.3597 0.036 Uiso calc U P R 0.051(3) A 2
C C8C 1.052(4) 0.214(3) 0.450(3) 0.009(6) Uiso d . P . 0.051(3) A 2
H H8C1 1.1773 0.2894 0.4684 0.011 Uiso calc U P R 0.051(3) A 2
H H8C2 1.0511 0.1151 0.3949 0.011 Uiso calc U P R 0.051(3) A 2
C C9C 1.016(4) 0.205(3) 0.564(2) 0.014(7) Uiso d . P . 0.051(3) A 2
H H9C1 1.0105 0.1075 0.5583 0.017 Uiso calc U P R 0.051(3) A 2
H H9C2 1.1165 0.2873 0.631 0.017 Uiso calc U P R 0.051(3) A 2
C C10C 0.859(5) 0.215(4) 0.595(3) 0.044(9) Uiso d . P . 0.051(3) A 2
H H10E 0.8512 0.229 0.6814 0.052 Uiso calc U P R 0.051(3) A 2
H H10F 0.7534 0.1242 0.5389 0.052 Uiso calc U P R 0.051(3) A 2
C C1B 0.54388(17) 0.79944(15) 0.93649(11) 0.0305(3) Uani d . P . 0.949(2) B 1
H H1B 0.5019 0.8677 0.9194 0.037 Uiso calc U P R 0.949(2) B 1
C C2B 0.4070(3) 0.63691(17) 0.85816(11) 0.0351(4) Uani d . P . 0.949(2) B 1
H H2B1 0.3988 0.6163 0.7698 0.042 Uiso calc U P R 0.949(2) B 1
H H2B2 0.4469 0.5657 0.8699 0.042 Uiso calc U P R 0.949(2) B 1
C C3B 0.2234(2) 0.6106(2) 0.89342(14) 0.0460(4) Uani d . P . 0.949(2) B 1
H H3B1 0.1782 0.6747 0.8741 0.055 Uiso calc U P R 0.949(2) B 1
H H3B2 0.1393 0.5034 0.8441 0.055 Uiso calc U P R 0.949(2) B 1
C C4B 0.2322(2) 0.6482(2) 1.03059(13) 0.0467(4) Uani d . P . 0.949(2) B 1
H H4B1 0.2648 0.5767 1.0481 0.056 Uiso calc U P R 0.949(2) B 1
H H4B2 0.1133 0.6361 1.0521 0.056 Uiso calc U P R 0.949(2) B 1
C C5B 0.3692(3) 0.81046(17) 1.11017(13) 0.0385(4) Uani d . P . 0.949(2) B 1
H H5B1 0.3776 0.8288 1.1981 0.046 Uiso calc U P R 0.949(2) B 1
H H5B2 0.3277 0.882 1.1005 0.046 Uiso calc U P R 0.949(2) B 1
C C6B 0.5546(2) 0.84192(15) 1.07581(11) 0.0309(3) Uani d . P . 0.949(2) B 1
H H6B 0.6283 0.9536 1.1202 0.037 Uiso calc U P R 0.949(2) B 1
C C7B 0.6499(3) 0.76580(19) 1.11718(13) 0.0437(4) Uani d . P . 0.949(2) B 1
H H7B1 0.6592 0.7994 1.2076 0.052 Uiso calc U P R 0.949(2) B 1
H H7B2 0.5789 0.6547 1.0765 0.052 Uiso calc U P R 0.949(2) B 1
C C8B 0.8352(3) 0.8041(3) 1.0851(2) 0.0612(8) Uani d . P . 0.949(2) B 1
H H8B1 0.8921 0.7512 1.1111 0.073 Uiso calc U P R 0.949(2) B 1
H H8B2 0.9091 0.9144 1.1305 0.073 Uiso calc U P R 0.949(2) B 1
C C9B 0.8261(3) 0.7565(3) 0.94496(17) 0.0531(6) Uani d . P . 0.949(2) B 1
H H9B1 0.9483 0.7875 0.9265 0.064 Uiso calc U P R 0.949(2) B 1
H H9B2 0.7621 0.6451 0.8998 0.064 Uiso calc U P R 0.949(2) B 1
C C10B 0.7295(3) 0.8311(2) 0.90217(13) 0.0420(4) Uani d . P . 0.949(2) B 1
H H10C 0.7175 0.7938 0.8114 0.05 Uiso calc U P R 0.949(2) B 1
H H10D 0.8028 0.9418 0.9396 0.05 Uiso calc U P R 0.949(2) B 1
C C1D 0.522(3) 0.643(3) 0.920(2) 0.038(7) Uiso d . P . 0.051(2) B 2
H H1D 0.5523 0.5553 0.879 0.046 Uiso calc U P R 0.051(2) B 2
C C2D 0.320(5) 0.602(3) 0.869(3) 0.032(7) Uiso d . P . 0.051(2) B 2
H H2D1 0.3111 0.5773 0.7793 0.039 Uiso calc U P R 0.051(2) B 2
H H2D2 0.2429 0.5083 0.8752 0.039 Uiso calc U P R 0.051(2) B 2
C C3D 0.245(4) 0.702(5) 0.918(3) 0.051(8) Uiso d . P . 0.051(2) B 2
H H3D1 0.1172 0.6561 0.88 0.061 Uiso calc U P R 0.051(2) B 2
H H3D2 0.3079 0.7956 0.9061 0.061 Uiso calc U P R 0.051(2) B 2
C C4D 0.266(4) 0.737(4) 1.055(2) 0.023(5) Uiso d . P . 0.051(2) B 2
H H4D1 0.2091 0.804 1.1 0.027 Uiso calc U P R 0.051(2) B 2
H H4D2 0.2106 0.642 1.0659 0.027 Uiso calc U P R 0.051(2) B 2
C C5D 0.466(4) 0.815(2) 1.105(2) 0.013(5) Uiso d . P . 0.051(2) B 2
H H5D1 0.5273 0.8904 1.0733 0.016 Uiso calc U P R 0.051(2) B 2
H H5D2 0.4897 0.8669 1.1968 0.016 Uiso calc U P R 0.051(2) B 2
C C6D 0.534(4) 0.692(3) 1.063(3) 0.043(7) Uiso d . P . 0.051(2) B 2
H H6D 0.4593 0.6048 1.081 0.052 Uiso calc U P R 0.051(2) B 2
C C7D 0.735(5) 0.758(4) 1.119(3) 0.036(7) Uiso d . P . 0.051(2) B 2
H H7D1 0.7638 0.8507 1.1969 0.043 Uiso calc U P R 0.051(2) B 2
H H7D2 0.7553 0.6839 1.1401 0.043 Uiso calc U P R 0.051(2) B 2
C C8D 0.840(4) 0.792(3) 1.047(3) 0.014(7) Uiso d . P . 0.051(2) B 2
H H8D1 0.8982 0.7219 1.0289 0.016 Uiso calc U P R 0.051(2) B 2
H H8D2 0.934 0.8934 1.101 0.016 Uiso calc U P R 0.051(2) B 2
C C9D 0.811(4) 0.798(3) 0.939(2) 0.013(6) Uiso d . P . 0.051(2) B 2
H H9D1 0.8979 0.8971 0.9449 0.016 Uiso calc U P R 0.051(2) B 2
H H9D2 0.836 0.7187 0.8732 0.016 Uiso calc U P R 0.051(2) B 2
C C10D 0.645(4) 0.780(3) 0.903(2) 0.029(7) Uiso d . P . 0.051(2) B 2
H H10G 0.6265 0.7622 0.8156 0.035 Uiso calc U P R 0.051(2) B 2
H H10H 0.6264 0.8703 0.955 0.035 Uiso calc U P R 0.051(2) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.527(2) ?
C1A C10A . 1.534(2) ?
C1A C6A . 1.5398(17) ?
C1A H1A . 1.0 ?
C2A C3A . 1.528(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.525(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.528(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.534(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.529(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.523(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.542(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.530(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.52(5) ?
C1C C6C . 1.55(4) ?
C1C C2C . 1.58(4) ?
C1C H1C . 1.0 ?
C2C C3C . 1.35(4) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.59(4) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.54(4) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.51(4) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.56(4) ?
C6C H6C . 1.0 ?
C7C C8C . 1.20(5) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.43(4) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.39(5) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C2B . 1.530(2) ?
C1B C10B . 1.535(2) ?
C1B C6B . 1.5407(17) ?
C1B H1B . 1.0 ?
C2B C3B . 1.528(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.525(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.531(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.534(2) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.528(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.519(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.544(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.531(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.51(4) ?
C1D C6D . 1.57(4) ?
C1D C2D . 1.61(4) ?
C1D H1D . 1.0 ?
C2D C3D . 1.37(4) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.54(4) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.53(3) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.52(4) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.56(4) ?
C6D H6D . 1.0 ?
C7D C8D . 1.28(4) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.36(4) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.35(4) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.48(13) ?
C2A C1A C6A . . 112.08(11) ?
C10A C1A C6A . . 110.56(11) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C1A C2A C3A . . 111.16(12) ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C4A C3A C2A . . 111.02(12) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 111.28(13) ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.56(12) ?
C4A C5A H5A1 . . 109.1 ?
C6A C5A H5A1 . . 109.1 ?
C4A C5A H5A2 . . 109.1 ?
C6A C5A H5A2 . . 109.1 ?
H5A1 C5A H5A2 . . 107.8 ?
C7A C6A C5A . . 113.04(14) ?
C7A C6A C1A . . 111.57(11) ?
C5A C6A C1A . . 110.50(11) ?
C7A C6A H6A . . 107.1 ?
C5A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 111.29(16) ?
C8A C7A H7A1 . . 109.4 ?
C6A C7A H7A1 . . 109.4 ?
C8A C7A H7A2 . . 109.4 ?
C6A C7A H7A2 . . 109.4 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 110.67(17) ?
C7A C8A H8A1 . . 109.5 ?
C9A C8A H8A1 . . 109.5 ?
C7A C8A H8A2 . . 109.5 ?
C9A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 108.1 ?
C10A C9A C8A . . 110.20(16) ?
C10A C9A H9A1 . . 109.6 ?
C8A C9A H9A1 . . 109.6 ?
C10A C9A H9A2 . . 109.6 ?
C8A C9A H9A2 . . 109.6 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 113.37(15) ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C1A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C6C . . 108.(2) ?
C10C C1C C2C . . 107.(2) ?
C6C C1C C2C . . 104.(2) ?
C10C C1C H1C . . 112.3 ?
C6C C1C H1C . . 112.3 ?
C2C C1C H1C . . 112.3 ?
C3C C2C C1C . . 125.(3) ?
C3C C2C H2C1 . . 106.0 ?
C1C C2C H2C1 . . 106.0 ?
C3C C2C H2C2 . . 106.0 ?
C1C C2C H2C2 . . 106.0 ?
H2C1 C2C H2C2 . . 106.3 ?
C2C C3C C4C . . 104.(3) ?
C2C C3C H3C1 . . 111.0 ?
C4C C3C H3C1 . . 111.0 ?
C2C C3C H3C2 . . 111.0 ?
C4C C3C H3C2 . . 111.0 ?
H3C1 C3C H3C2 . . 109.0 ?
C5C C4C C3C . . 106.(2) ?
C5C C4C H4C1 . . 110.5 ?
C3C C4C H4C1 . . 110.5 ?
C5C C4C H4C2 . . 110.5 ?
C3C C4C H4C2 . . 110.5 ?
H4C1 C4C H4C2 . . 108.7 ?
C6C C5C C4C . . 104.(2) ?
C6C C5C H5C1 . . 110.9 ?
C4C C5C H5C1 . . 110.9 ?
C6C C5C H5C2 . . 110.9 ?
C4C C5C H5C2 . . 110.9 ?
H5C1 C5C H5C2 . . 108.9 ?
C5C C6C C1C . . 106.(2) ?
C5C C6C C7C . . 109.(2) ?
C1C C6C C7C . . 103.(2) ?
C5C C6C H6C . . 112.9 ?
C1C C6C H6C . . 112.9 ?
C7C C6C H6C . . 112.9 ?
C8C C7C C6C . . 119.(3) ?
C8C C7C H7C1 . . 107.5 ?
C6C C7C H7C1 . . 107.5 ?
C8C C7C H7C2 . . 107.5 ?
C6C C7C H7C2 . . 107.5 ?
H7C1 C7C H7C2 . . 107.0 ?
C7C C8C C9C . . 128.(3) ?
C7C C8C H8C1 . . 105.3 ?
C9C C8C H8C1 . . 105.3 ?
C7C C8C H8C2 . . 105.3 ?
C9C C8C H8C2 . . 105.3 ?
H8C1 C8C H8C2 . . 106.0 ?
C10C C9C C8C . . 114.(3) ?
C10C C9C H9C1 . . 108.7 ?
C8C C9C H9C1 . . 108.7 ?
C10C C9C H9C2 . . 108.7 ?
C8C C9C H9C2 . . 108.7 ?
H9C1 C9C H9C2 . . 107.6 ?
C9C C10C C1C . . 101.(3) ?
C9C C10C H10E . . 111.5 ?
C1C C10C H10E . . 111.5 ?
C9C C10C H10F . . 111.5 ?
C1C C10C H10F . . 111.5 ?
H10E C10C H10F . . 109.3 ?
C2B C1B C10B . . 112.87(12) ?
C2B C1B C6B . . 111.93(11) ?
C10B C1B C6B . . 110.55(11) ?
C2B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.35(12) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C4B C3B C2B . . 110.95(12) ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.14(13) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 112.64(12) ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.14(13) ?
C7B C6B C1B . . 111.65(11) ?
C5B C6B C1B . . 110.56(11) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.40(15) ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C9B . . 110.82(16) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.1 ?
C10B C9B C8B . . 110.07(16) ?
C10B C9B H9B1 . . 109.6 ?
C8B C9B H9B1 . . 109.6 ?
C10B C9B H9B2 . . 109.6 ?
C8B C9B H9B2 . . 109.6 ?
H9B1 C9B H9B2 . . 108.2 ?
C9B C10B C1B . . 113.21(14) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.8 ?
C10D C1D C6D . . 107.(2) ?
C10D C1D C2D . . 109.(2) ?
C6D C1D C2D . . 105.(2) ?
C10D C1D H1D . . 111.7 ?
C6D C1D H1D . . 111.7 ?
C2D C1D H1D . . 111.7 ?
C3D C2D C1D . . 122.(3) ?
C3D C2D H2D1 . . 106.9 ?
C1D C2D H2D1 . . 106.9 ?
C3D C2D H2D2 . . 106.9 ?
C1D C2D H2D2 . . 106.9 ?
H2D1 C2D H2D2 . . 106.7 ?
C2D C3D C4D . . 103.(3) ?
C2D C3D H3D1 . . 111.1 ?
C4D C3D H3D1 . . 111.1 ?
C2D C3D H3D2 . . 111.1 ?
C4D C3D H3D2 . . 111.1 ?
H3D1 C3D H3D2 . . 109.1 ?
C5D C4D C3D . . 107.(2) ?
C5D C4D H4D1 . . 110.4 ?
C3D C4D H4D1 . . 110.4 ?
C5D C4D H4D2 . . 110.4 ?
C3D C4D H4D2 . . 110.4 ?
H4D1 C4D H4D2 . . 108.6 ?
C6D C5D C4D . . 107.(2) ?
C6D C5D H5D1 . . 110.3 ?
C4D C5D H5D1 . . 110.3 ?
C6D C5D H5D2 . . 110.3 ?
C4D C5D H5D2 . . 110.3 ?
H5D1 C5D H5D2 . . 108.6 ?
C5D C6D C7D . . 111.(2) ?
C5D C6D C1D . . 104.(2) ?
C7D C6D C1D . . 107.(2) ?
C5D C6D H6D . . 111.7 ?
C7D C6D H6D . . 111.7 ?
C1D C6D H6D . . 111.7 ?
C8D C7D C6D . . 114.(3) ?
C8D C7D H7D1 . . 108.9 ?
C6D C7D H7D1 . . 108.9 ?
C8D C7D H7D2 . . 108.9 ?
C6D C7D H7D2 . . 108.9 ?
H7D1 C7D H7D2 . . 107.7 ?
C7D C8D C9D . . 132.(3) ?
C7D C8D H8D1 . . 104.3 ?
C9D C8D H8D1 . . 104.3 ?
C7D C8D H8D2 . . 104.3 ?
C9D C8D H8D2 . . 104.3 ?
H8D1 C8D H8D2 . . 105.6 ?
C10D C9D C8D . . 116.(3) ?
C10D C9D H9D1 . . 108.3 ?
C8D C9D H9D1 . . 108.3 ?
C10D C9D H9D2 . . 108.3 ?
C8D C9D H9D2 . . 108.3 ?
H9D1 C9D H9D2 . . 107.4 ?
C9D C10D C1D . . 105.(2) ?
C9D C10D H10G . . 110.8 ?
C1D C10D H10G . . 110.8 ?
C9D C10D H10H . . 110.8 ?
C1D C10D H10H . . 110.8 ?
H10G C10D H10H . . 108.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.06(13) ?
C6A C1A C2A C3A . . . . 55.63(15) ?
C1A C2A C3A C4A . . . . -56.3(2) ?
C2A C3A C4A C5A . . . . 55.7(2) ?
C3A C4A C5A C6A . . . . -54.8(2) ?
C4A C5A C6A C7A . . . . -72.76(17) ?
C4A C5A C6A C1A . . . . 53.08(17) ?
C2A C1A C6A C7A . . . . 73.18(17) ?
C10A C1A C6A C7A . . . . -53.17(16) ?
C2A C1A C6A C5A . . . . -53.47(15) ?
C10A C1A C6A C5A . . . . -179.83(12) ?
C5A C6A C7A C8A . . . . -178.09(13) ?
C1A C6A C7A C8A . . . . 56.65(18) ?
C6A C7A C8A C9A . . . . -57.9(2) ?
C7A C8A C9A C10A . . . . 56.1(3) ?
C8A C9A C10A C1A . . . . -54.5(2) ?
C2A C1A C10A C9A . . . . -73.12(16) ?
C6A C1A C10A C9A . . . . 53.01(18) ?
C10C C1C C2C C3C . . . . -63.(4) ?
C6C C1C C2C C3C . . . . 52.(4) ?
C1C C2C C3C C4C . . . . -52.(5) ?
C2C C3C C4C C5C . . . . 59.(4) ?
C3C C4C C5C C6C . . . . -75.(3) ?
C4C C5C C6C C1C . . . . 75.(3) ?
C4C C5C C6C C7C . . . . -175.(2) ?
C10C C1C C6C C5C . . . . 58.(3) ?
C2C C1C C6C C5C . . . . -56.(3) ?
C10C C1C C6C C7C . . . . -56.(3) ?
C2C C1C C6C C7C . . . . -170.(2) ?
C5C C6C C7C C8C . . . . -100.(3) ?
C1C C6C C7C C8C . . . . 12.(4) ?
C6C C7C C8C C9C . . . . 14.(5) ?
C7C C8C C9C C10C . . . . 7.(5) ?
C8C C9C C10C C1C . . . . -50.(3) ?
C6C C1C C10C C9C . . . . 77.(3) ?
C2C C1C C10C C9C . . . . -172.(2) ?
C10B C1B C2B C3B . . . . -179.00(12) ?
C6B C1B C2B C3B . . . . 55.51(15) ?
C1B C2B C3B C4B . . . . -56.41(19) ?
C2B C3B C4B C5B . . . . 55.8(2) ?
C3B C4B C5B C6B . . . . -54.9(2) ?
C4B C5B C6B C7B . . . . -72.93(17) ?
C4B C5B C6B C1B . . . . 53.15(17) ?
C2B C1B C6B C7B . . . . 73.61(16) ?
C10B C1B C6B C7B . . . . -53.14(16) ?
C2B C1B C6B C5B . . . . -53.29(14) ?
C10B C1B C6B C5B . . . . 179.96(12) ?
C5B C6B C7B C8B . . . . -178.12(13) ?
C1B C6B C7B C8B . . . . 56.39(17) ?
C6B C7B C8B C9B . . . . -57.7(2) ?
C7B C8B C9B C10B . . . . 56.2(3) ?
C8B C9B C10B C1B . . . . -54.7(2) ?
C2B C1B C10B C9B . . . . -73.00(16) ?
C6B C1B C10B C9B . . . . 53.23(17) ?
C10D C1D C2D C3D . . . . -61.(4) ?
C6D C1D C2D C3D . . . . 54.(4) ?
C1D C2D C3D C4D . . . . -56.(4) ?
C2D C3D C4D C5D . . . . 64.(4) ?
C3D C4D C5D C6D . . . . -77.(3) ?
C4D C5D C6D C7D . . . . -175.(2) ?
C4D C5D C6D C1D . . . . 71.(2) ?
C10D C1D C6D C5D . . . . 63.(3) ?
C2D C1D C6D C5D . . . . -53.(3) ?
C10D C1D C6D C7D . . . . -55.(3) ?
C2D C1D C6D C7D . . . . -170.(2) ?
C5D C6D C7D C8D . . . . -96.(3) ?
C1D C6D C7D C8D . . . . 16.(4) ?
C6D C7D C8D C9D . . . . 10.(6) ?
C7D C8D C9D C10D . . . . 7.(6) ?
C8D C9D C10D C1D . . . . -47.(3) ?
C6D C1D C10D C9D . . . . 71.(3) ?
C2D C1D C10D C9D . . . . -175.(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_160K_cd_mI
_database_code_depnum_ccdc_archive 'CCDC 2305816'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9832(4)
_cell_length_b                   8.2803(3)
_cell_length_c                   18.0209(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.4727(10)
_cell_angle_gamma                90
_cell_volume                     1752.39(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5540
_cell_measurement_theta_min      2.7169
_cell_measurement_theta_max      25.3857
_cell_measurement_temperature    160.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      160.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10355
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1536
_reflns_number_gt                1334
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1061
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.049
_refine_ls_number_reflns         1536
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.8873P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0027(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65497(10) 0.36668(16) 0.57901(6) 0.0313(3) Uani d . P D 0.950(2) A 1
H H1 0.6435 0.3488 0.5231 0.038 Uiso calc U P R 0.950(2) A 1
C C2 0.73415(11) 0.2330(2) 0.61706(8) 0.0440(4) Uani d . P D 0.950(2) A 1
H H2A 0.8072 0.2392 0.5995 0.053 Uiso calc U P R 0.950(2) A 1
H H2B 0.7503 0.2501 0.6725 0.053 Uiso calc U P R 0.950(2) A 1
C C3 0.68266(15) 0.0663(2) 0.59957(13) 0.0582(5) Uani d . P D 0.950(2) A 1
H H3A 0.7347 -0.016 0.6274 0.07 Uiso calc U P R 0.950(2) A 1
H H3B 0.6741 0.0443 0.5447 0.07 Uiso calc U P R 0.950(2) A 1
C C4 0.56648(16) 0.05290(19) 0.62198(13) 0.0539(5) Uani d . P D 0.950(2) A 1
H H4A 0.5326 -0.0539 0.6064 0.065 Uiso calc U P R 0.950(2) A 1
H H4B 0.5761 0.0615 0.6777 0.065 Uiso calc U P R 0.950(2) A 1
C C5 0.48680(11) 0.18591(17) 0.58450(8) 0.0422(4) Uani d . P D 0.950(2) A 1
H H5A 0.4144 0.1793 0.6029 0.051 Uiso calc U P R 0.950(2) A 1
H H5B 0.4692 0.1676 0.5291 0.051 Uiso calc U P R 0.950(2) A 1
C C6 0.53677(9) 0.35580(15) 0.60027(6) 0.0308(3) Uani d . P D 0.950(2) A 1
H H6 0.4855 0.4317 0.5662 0.037 Uiso calc U P R 0.950(2) A 1
C C7 0.53981(10) 0.41148(17) 0.68149(7) 0.0358(3) Uani d . P D 0.950(2) A 1
H H7A 0.4617 0.4092 0.6918 0.043 Uiso calc U P R 0.950(2) A 1
H H7B 0.5872 0.336 0.7171 0.043 Uiso calc U P R 0.950(2) A 1
C C8 0.58803(12) 0.58152(19) 0.69478(9) 0.0470(4) Uani d . P D 0.950(2) A 1
H H8A 0.5925 0.6118 0.7484 0.056 Uiso calc U P R 0.950(2) A 1
H H8B 0.5365 0.6588 0.6629 0.056 Uiso calc U P R 0.950(2) A 1
C C9 0.70643(12) 0.59209(19) 0.67574(8) 0.0472(4) Uani d . P D 0.950(2) A 1
H H9A 0.7338 0.705 0.6818 0.057 Uiso calc U P R 0.950(2) A 1
H H9B 0.7599 0.5239 0.7114 0.057 Uiso calc U P R 0.950(2) A 1
C C10 0.70482(11) 0.5363(2) 0.59479(7) 0.0390(4) Uani d . P D 0.950(2) A 1
H H10A 0.7835 0.5374 0.5856 0.047 Uiso calc U P R 0.950(2) A 1
H H10B 0.6592 0.6134 0.5591 0.047 Uiso calc U P R 0.950(2) A 1
C C1B 0.5992(13) 0.3052(18) 0.6801(9) 0.041(6) Uiso d . P D 0.050(2) A 2
H H1B 0.6055 0.2273 0.7231 0.049 Uiso calc U P R 0.050(2) A 2
C C2B 0.5107(13) 0.241(2) 0.6129(12) 0.035(6) Uiso d . P D 0.050(2) A 2
H H2B1 0.434 0.2415 0.6256 0.041 Uiso calc U P R 0.050(2) A 2
H H2B2 0.5088 0.311 0.568 0.041 Uiso calc U P R 0.050(2) A 2
C C3B 0.5445(15) 0.070(2) 0.5960(12) 0.018(6) Uiso d . P D 0.050(2) A 2
H H3B1 0.4838 0.0214 0.5571 0.021 Uiso calc U P R 0.050(2) A 2
H H3B2 0.5533 0.004 0.6425 0.021 Uiso calc U P R 0.050(2) A 2
C C4B 0.6575(15) 0.072(3) 0.5672(11) 0.022(6) Uiso d . P D 0.050(2) A 2
H H4B1 0.6799 -0.0394 0.557 0.027 Uiso calc U P R 0.050(2) A 2
H H4B2 0.6483 0.135 0.5197 0.027 Uiso calc U P R 0.050(2) A 2
C C5B 0.7481(14) 0.149(2) 0.6277(13) 0.049(8) Uiso d . P D 0.050(2) A 2
H H5B1 0.8187 0.1606 0.6074 0.058 Uiso calc U P R 0.050(2) A 2
H H5B2 0.765 0.0749 0.6716 0.058 Uiso calc U P R 0.050(2) A 2
C C6B 0.7157(12) 0.3144(17) 0.6551(9) 0.040(6) Uiso d . P D 0.050(2) A 2
H H6B 0.7754 0.3486 0.6993 0.048 Uiso calc U P R 0.050(2) A 2
C C7B 0.7050(17) 0.444(2) 0.5932(9) 0.018(5) Uiso d . P D 0.050(2) A 2
H H7B1 0.7753 0.4474 0.5722 0.022 Uiso calc U P R 0.050(2) A 2
H H7B2 0.6402 0.4186 0.5515 0.022 Uiso calc U P R 0.050(2) A 2
C C8B 0.6858(15) 0.6081(19) 0.6275(14) 0.031(6) Uiso d . P D 0.050(2) A 2
H H8B1 0.6886 0.6948 0.5901 0.037 Uiso calc U P R 0.050(2) A 2
H H8B2 0.7465 0.6288 0.6725 0.037 Uiso calc U P R 0.050(2) A 2
C C9B 0.5691(17) 0.608(2) 0.6504(15) 0.048(8) Uiso d . P D 0.050(2) A 2
H H9B1 0.5563 0.7127 0.6739 0.058 Uiso calc U P R 0.050(2) A 2
H H9B2 0.5081 0.5923 0.6051 0.058 Uiso calc U P R 0.050(2) A 2
C C10B 0.5669(19) 0.471(2) 0.7065(11) 0.042(7) Uiso d . P D 0.050(2) A 2
H H10C 0.4894 0.4647 0.7177 0.05 Uiso calc U P R 0.050(2) A 2
H H10D 0.6199 0.4986 0.7544 0.05 Uiso calc U P R 0.050(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.5284(18) ?
C1 C10 . 1.5309(19) ?
C1 C6 . 1.5416(15) ?
C1 H1 . 1.0 ?
C2 C3 . 1.519(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.529(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.525(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5332(18) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.5281(17) ?
C6 H6 . 1.0 ?
C7 C8 . 1.523(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.5271(18) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.5265(18) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C10B . 1.531(9) ?
C1B C2B . 1.536(10) ?
C1B C6B . 1.553(9) ?
C1B H1B . 1.0 ?
C2B C3B . 1.520(10) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.544(10) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.515(10) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.534(9) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.536(10) ?
C6B H6B . 1.0 ?
C7B C8B . 1.526(10) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.535(10) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.521(10) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 113.36(11) ?
C2 C1 C6 . . 111.43(10) ?
C10 C1 C6 . . 110.57(10) ?
C2 C1 H1 . . 107.0 ?
C10 C1 H1 . . 107.0 ?
C6 C1 H1 . . 107.0 ?
C3 C2 C1 . . 112.00(12) ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 111.39(13) ?
C2 C3 H3A . . 109.3 ?
C4 C3 H3A . . 109.3 ?
C2 C3 H3B . . 109.3 ?
C4 C3 H3B . . 109.3 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.70(13) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.18(12) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.8 ?
C7 C6 C5 . . 112.85(10) ?
C7 C6 C1 . . 111.86(9) ?
C5 C6 C1 . . 110.60(10) ?
C7 C6 H6 . . 107.1 ?
C5 C6 H6 . . 107.1 ?
C1 C6 H6 . . 107.1 ?
C8 C7 C6 . . 111.44(11) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 110.98(11) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.20(11) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.66(11) ?
C9 C10 H10A . . 109.1 ?
C1 C10 H10A . . 109.1 ?
C9 C10 H10B . . 109.1 ?
C1 C10 H10B . . 109.1 ?
H10A C10 H10B . . 107.8 ?
C10B C1B C2B . . 112.2(11) ?
C10B C1B C6B . . 110.1(10) ?
C2B C1B C6B . . 107.9(10) ?
C10B C1B H1B . . 108.9 ?
C2B C1B H1B . . 108.9 ?
C6B C1B H1B . . 108.9 ?
C3B C2B C1B . . 108.0(11) ?
C3B C2B H2B1 . . 110.1 ?
C1B C2B H2B1 . . 110.1 ?
C3B C2B H2B2 . . 110.1 ?
C1B C2B H2B2 . . 110.1 ?
H2B1 C2B H2B2 . . 108.4 ?
C2B C3B C4B . . 110.1(12) ?
C2B C3B H3B1 . . 109.6 ?
C4B C3B H3B1 . . 109.6 ?
C2B C3B H3B2 . . 109.6 ?
C4B C3B H3B2 . . 109.6 ?
H3B1 C3B H3B2 . . 108.2 ?
C5B C4B C3B . . 108.3(11) ?
C5B C4B H4B1 . . 110.0 ?
C3B C4B H4B1 . . 110.0 ?
C5B C4B H4B2 . . 110.0 ?
C3B C4B H4B2 . . 110.0 ?
H4B1 C4B H4B2 . . 108.4 ?
C4B C5B C6B . . 114.5(11) ?
C4B C5B H5B1 . . 108.6 ?
C6B C5B H5B1 . . 108.6 ?
C4B C5B H5B2 . . 108.6 ?
C6B C5B H5B2 . . 108.6 ?
H5B1 C5B H5B2 . . 107.6 ?
C5B C6B C7B . . 112.5(11) ?
C5B C6B C1B . . 110.5(10) ?
C7B C6B C1B . . 107.1(10) ?
C5B C6B H6B . . 108.9 ?
C7B C6B H6B . . 108.9 ?
C1B C6B H6B . . 108.9 ?
C8B C7B C6B . . 109.0(11) ?
C8B C7B H7B1 . . 109.9 ?
C6B C7B H7B1 . . 109.9 ?
C8B C7B H7B2 . . 109.9 ?
C6B C7B H7B2 . . 109.9 ?
H7B1 C7B H7B2 . . 108.3 ?
C7B C8B C9B . . 109.1(11) ?
C7B C8B H8B1 . . 109.9 ?
C9B C8B H8B1 . . 109.9 ?
C7B C8B H8B2 . . 109.9 ?
C9B C8B H8B2 . . 109.9 ?
H8B1 C8B H8B2 . . 108.3 ?
C10B C9B C8B . . 108.4(12) ?
C10B C9B H9B1 . . 110.0 ?
C8B C9B H9B1 . . 110.0 ?
C10B C9B H9B2 . . 110.0 ?
C8B C9B H9B2 . . 110.0 ?
H9B1 C9B H9B2 . . 108.4 ?
C9B C10B C1B . . 115.0(11) ?
C9B C10B H10C . . 108.5 ?
C1B C10B H10C . . 108.5 ?
C9B C10B H10D . . 108.5 ?
C1B C10B H10D . . 108.5 ?
H10C C10B H10D . . 107.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.39(11) ?
C6 C1 C2 C3 . . . . 55.12(14) ?
C1 C2 C3 C4 . . . . -56.0(2) ?
C2 C3 C4 C5 . . . . 54.9(2) ?
C3 C4 C5 C6 . . . . -54.5(2) ?
C4 C5 C6 C7 . . . . -72.64(15) ?
C4 C5 C6 C1 . . . . 53.52(15) ?
C2 C1 C6 C7 . . . . 73.76(13) ?
C10 C1 C6 C7 . . . . -53.28(13) ?
C2 C1 C6 C5 . . . . -52.96(13) ?
C10 C1 C6 C5 . . . . -179.99(10) ?
C5 C6 C7 C8 . . . . -179.05(10) ?
C1 C6 C7 C8 . . . . 55.47(14) ?
C6 C7 C8 C9 . . . . -56.27(16) ?
C7 C8 C9 C10 . . . . 55.61(18) ?
C8 C9 C10 C1 . . . . -54.81(18) ?
C2 C1 C10 C9 . . . . -72.75(15) ?
C6 C1 C10 C9 . . . . 53.21(15) ?
C10B C1B C2B C3B . . . . -174.6(14) ?
C6B C1B C2B C3B . . . . 63.9(17) ?
C1B C2B C3B C4B . . . . -66.3(19) ?
C2B C3B C4B C5B . . . . 58.9(19) ?
C3B C4B C5B C6B . . . . -53.(2) ?
C4B C5B C6B C7B . . . . -67.(2) ?
C4B C5B C6B C1B . . . . 52.9(19) ?
C10B C1B C6B C5B . . . . -179.4(13) ?
C2B C1B C6B C5B . . . . -56.6(15) ?
C10B C1B C6B C7B . . . . -56.5(14) ?
C2B C1B C6B C7B . . . . 66.2(15) ?
C5B C6B C7B C8B . . . . -173.8(13) ?
C1B C6B C7B C8B . . . . 64.7(16) ?
C6B C7B C8B C9B . . . . -66.7(19) ?
C7B C8B C9B C10B . . . . 58.(2) ?
C8B C9B C10B C1B . . . . -53.(2) ?
C2B C1B C10B C9B . . . . -67.(2) ?
C6B C1B C10B C9B . . . . 53.1(19) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_180K_cd_aP
_database_code_depnum_ccdc_archive 'CCDC 2305823'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2855(3)
_cell_length_b                   10.6479(3)
_cell_length_c                   11.9802(4)
_cell_angle_alpha                112.9570(10)
_cell_angle_beta                 90.0180(10)
_cell_angle_gamma                112.8180(10)
_cell_volume                     882.64(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4860
_cell_measurement_theta_min      2.7108
_cell_measurement_theta_max      25.3583
_cell_measurement_temperature    180.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      180.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10811
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2921
_reflns_number_gt                2303
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1257
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.064
_refine_ls_number_reflns         2921
_refine_ls_number_parameters     264
_refine_ls_number_restraints     50
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.2475P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.124
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.013(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7432(2) 0.20159(18) 0.56471(13) 0.0379(4) Uani d . P D 0.902(2) A 1
H H1A 0.635 0.1338 0.5835 0.046 Uiso calc U P R 0.902(2) A 1
C C2A 0.7670(2) 0.3628(2) 0.64152(14) 0.0450(5) Uani d . P D 0.902(2) A 1
H H2A1 0.7814 0.3842 0.73 0.054 Uiso calc U P R 0.902(2) A 1
H H2A2 0.8764 0.4336 0.6282 0.054 Uiso calc U P R 0.902(2) A 1
C C3A 0.6084(3) 0.3875(3) 0.60742(16) 0.0559(5) Uani d . P D 0.902(2) A 1
H H3A1 0.6306 0.494 0.6556 0.067 Uiso calc U P R 0.902(2) A 1
H H3A2 0.501 0.3241 0.6287 0.067 Uiso calc U P R 0.902(2) A 1
C C4A 0.5756(3) 0.3483(3) 0.47017(16) 0.0561(5) Uani d . P D 0.902(2) A 1
H H4A1 0.4674 0.3591 0.4496 0.067 Uiso calc U P R 0.902(2) A 1
H H4A2 0.6774 0.4195 0.4508 0.067 Uiso calc U P R 0.902(2) A 1
C C5A 0.5526(3) 0.1884(2) 0.39236(16) 0.0484(5) Uani d . P D 0.902(2) A 1
H H5A1 0.5406 0.1695 0.3044 0.058 Uiso calc U P R 0.902(2) A 1
H H5A2 0.4413 0.1172 0.4035 0.058 Uiso calc U P R 0.902(2) A 1
C C6A 0.7078(2) 0.15832(17) 0.42536(14) 0.0389(4) Uani d . P D 0.902(2) A 1
H H6A 0.6709 0.0474 0.3819 0.047 Uiso calc U P R 0.902(2) A 1
C C7A 0.8772(3) 0.2340(2) 0.38208(16) 0.0537(5) Uani d . P D 0.902(2) A 1
H H7A1 0.8516 0.2013 0.292 0.064 Uiso calc U P R 0.902(2) A 1
H H7A2 0.9178 0.3445 0.4228 0.064 Uiso calc U P R 0.902(2) A 1
C C8A 1.0210(4) 0.1941(4) 0.4120(2) 0.0819(11) Uani d . P D 0.902(2) A 1
H H8A1 1.1288 0.2428 0.3822 0.098 Uiso calc U P R 0.902(2) A 1
H H8A2 0.9815 0.0839 0.3689 0.098 Uiso calc U P R 0.902(2) A 1
C C9A 1.0670(3) 0.2452(4) 0.5526(2) 0.0642(7) Uani d . P D 0.902(2) A 1
H H9A1 1.1596 0.2149 0.57 0.077 Uiso calc U P R 0.902(2) A 1
H H9A2 1.1138 0.356 0.5959 0.077 Uiso calc U P R 0.902(2) A 1
C C10A 0.8989(2) 0.1721(3) 0.59792(17) 0.0515(5) Uani d . P D 0.902(2) A 1
H H10A 0.9263 0.2104 0.6886 0.062 Uiso calc U P R 0.902(2) A 1
H H10B 0.8628 0.0622 0.562 0.062 Uiso calc U P R 0.902(2) A 1
C C1C 0.8747(14) 0.3575(12) 0.5800(8) 0.032(3) Uiso d . P D 0.098(2) A 2
H H1C 0.9953 0.4432 0.6135 0.038 Uiso calc U P R 0.098(2) A 2
C C2C 0.7386(17) 0.4137(16) 0.6407(12) 0.045(5) Uiso d . P D 0.098(2) A 2
H H2C1 0.7603 0.4395 0.7298 0.054 Uiso calc U P R 0.098(2) A 2
H H2C2 0.7569 0.5069 0.6321 0.054 Uiso calc U P R 0.098(2) A 2
C C3C 0.5466(16) 0.300(2) 0.5863(11) 0.045(4) Uiso d . P D 0.098(2) A 2
H H3C1 0.4654 0.3453 0.6259 0.054 Uiso calc U P R 0.098(2) A 2
H H3C2 0.5229 0.2107 0.6021 0.054 Uiso calc U P R 0.098(2) A 2
C C4C 0.5128(16) 0.254(2) 0.4472(11) 0.038(4) Uiso d . P D 0.098(2) A 2
H H4C1 0.3896 0.1758 0.411 0.045 Uiso calc U P R 0.098(2) A 2
H H4C2 0.5259 0.3418 0.4318 0.045 Uiso calc U P R 0.098(2) A 2
C C5C 0.6438(15) 0.1926(15) 0.3861(11) 0.032(4) Uiso d . P D 0.098(2) A 2
H H5C1 0.6207 0.1639 0.2966 0.038 Uiso calc U P R 0.098(2) A 2
H H5C2 0.6252 0.101 0.3975 0.038 Uiso calc U P R 0.098(2) A 2
C C6C 0.8363(12) 0.3075(13) 0.4396(9) 0.032(3) Uiso d . P D 0.098(2) A 2
H H6C 0.8515 0.398 0.426 0.039 Uiso calc U P R 0.098(2) A 2
C C7C 0.964(2) 0.247(2) 0.3718(12) 0.049(5) Uiso d . P D 0.098(2) A 2
H H7C1 0.8941 0.1571 0.2949 0.059 Uiso calc U P R 0.098(2) A 2
H H7C2 1.0478 0.3238 0.3477 0.059 Uiso calc U P R 0.098(2) A 2
C C8C 1.066(2) 0.206(2) 0.4373(14) 0.026(4) Uiso d . P D 0.098(2) A 2
H H8C1 1.1908 0.281 0.4548 0.032 Uiso calc U P R 0.098(2) A 2
H H8C2 1.0617 0.1087 0.3783 0.032 Uiso calc U P R 0.098(2) A 2
C C9C 1.028(2) 0.191(2) 0.5564(14) 0.034(5) Uiso d . P D 0.098(2) A 2
H H9C1 0.9992 0.0861 0.5425 0.041 Uiso calc U P R 0.098(2) A 2
H H9C2 1.1375 0.2572 0.6196 0.041 Uiso calc U P R 0.098(2) A 2
C C10C 0.878(2) 0.2298(18) 0.6064(14) 0.041(5) Uiso d . P D 0.098(2) A 2
H H10E 0.8932 0.26 0.6964 0.049 Uiso calc U P R 0.098(2) A 2
H H10F 0.7628 0.1403 0.5676 0.049 Uiso calc U P R 0.098(2) A 2
C C1B 0.5415(2) 0.79843(18) 0.93540(13) 0.0381(4) Uani d . P D 0.901(2) B 1
H H1B 0.5012 0.8665 0.9168 0.046 Uiso calc U P R 0.901(2) B 1
C C2B 0.4039(3) 0.6372(2) 0.85830(14) 0.0444(5) Uani d . P D 0.901(2) B 1
H H2B1 0.3968 0.6162 0.7699 0.053 Uiso calc U P R 0.901(2) B 1
H H2B2 0.4425 0.5661 0.8713 0.053 Uiso calc U P R 0.901(2) B 1
C C3B 0.2209(2) 0.6127(3) 0.89267(16) 0.0559(5) Uani d . P D 0.901(2) B 1
H H3B1 0.1367 0.5064 0.8443 0.067 Uiso calc U P R 0.901(2) B 1
H H3B2 0.1768 0.6764 0.8717 0.067 Uiso calc U P R 0.901(2) B 1
C C4B 0.2272(2) 0.6514(3) 1.02967(16) 0.0557(5) Uani d . P D 0.901(2) B 1
H H4B1 0.2579 0.58 1.0488 0.067 Uiso calc U P R 0.901(2) B 1
H H4B2 0.1083 0.6408 1.0504 0.067 Uiso calc U P R 0.901(2) B 1
C C5B 0.3643(3) 0.8116(2) 1.10771(16) 0.0474(5) Uani d . P D 0.901(2) B 1
H H5B1 0.3714 0.8304 1.1957 0.057 Uiso calc U P R 0.901(2) B 1
H H5B2 0.3242 0.883 1.0968 0.057 Uiso calc U P R 0.901(2) B 1
C C6B 0.5494(2) 0.84152(18) 1.07449(14) 0.0389(4) Uani d . P D 0.901(2) B 1
H H6B 0.623 0.9525 1.1179 0.047 Uiso calc U P R 0.901(2) B 1
C C7B 0.6434(3) 0.7663(2) 1.11787(16) 0.0540(5) Uani d . P D 0.901(2) B 1
H H7B1 0.6508 0.7994 1.208 0.065 Uiso calc U P R 0.901(2) B 1
H H7B2 0.5736 0.6558 1.0775 0.065 Uiso calc U P R 0.901(2) B 1
C C8B 0.8271(4) 0.8055(4) 1.0877(2) 0.0808(11) Uani d . P D 0.901(2) B 1
H H8B1 0.8858 0.7561 1.1171 0.097 Uiso calc U P R 0.901(2) B 1
H H8B2 0.8982 0.9156 1.1309 0.097 Uiso calc U P R 0.901(2) B 1
C C9B 0.8216(3) 0.7546(4) 0.94710(19) 0.0636(7) Uani d . P D 0.901(2) B 1
H H9B1 0.9442 0.7846 0.9295 0.076 Uiso calc U P R 0.901(2) B 1
H H9B2 0.7576 0.6438 0.9037 0.076 Uiso calc U P R 0.901(2) B 1
C C10B 0.7268(3) 0.8279(3) 0.90193(17) 0.0515(5) Uani d . P D 0.901(2) B 1
H H10C 0.7158 0.7895 0.8113 0.062 Uiso calc U P R 0.901(2) B 1
H H10D 0.8005 0.9378 0.9379 0.062 Uiso calc U P R 0.901(2) B 1
C C1D 0.5165(12) 0.6425(12) 0.9202(8) 0.033(3) Uiso d . P D 0.099(2) B 2
H H1D 0.5522 0.5571 0.8863 0.04 Uiso calc U P R 0.099(2) B 2
C C2D 0.3241(17) 0.5861(16) 0.8589(13) 0.049(5) Uiso d . P D 0.099(2) B 2
H H2D1 0.3204 0.5611 0.77 0.059 Uiso calc U P R 0.099(2) B 2
H H2D2 0.2491 0.4928 0.8671 0.059 Uiso calc U P R 0.099(2) B 2
C C3D 0.247(2) 0.700(2) 0.9143(11) 0.048(5) Uiso d . P D 0.099(2) B 2
H H3D1 0.1209 0.6563 0.8749 0.057 Uiso calc U P R 0.099(2) B 2
H H3D2 0.3134 0.7902 0.8992 0.057 Uiso calc U P R 0.099(2) B 2
C C4D 0.2593(18) 0.745(2) 1.0529(11) 0.035(4) Uiso d . P D 0.099(2) B 2
H H4D1 0.2123 0.822 1.0896 0.042 Uiso calc U P R 0.099(2) B 2
H H4D2 0.1863 0.6563 1.0677 0.042 Uiso calc U P R 0.099(2) B 2
C C5D 0.4521(19) 0.8082(15) 1.1137(11) 0.029(4) Uiso d . P D 0.099(2) B 2
H H5D1 0.4586 0.8382 1.2034 0.034 Uiso calc U P R 0.099(2) B 2
H H5D2 0.5237 0.8991 1.101 0.034 Uiso calc U P R 0.099(2) B 2
C C6D 0.5301(14) 0.6930(13) 1.0607(9) 0.034(3) Uiso d . P D 0.099(2) B 2
H H6D 0.4551 0.6028 1.0747 0.041 Uiso calc U P R 0.099(2) B 2
C C7D 0.7174(17) 0.754(2) 1.1288(13) 0.050(5) Uiso d . P D 0.099(2) B 2
H H7D1 0.7367 0.8435 1.2058 0.06 Uiso calc U P R 0.099(2) B 2
H H7D2 0.7256 0.6772 1.1526 0.06 Uiso calc U P R 0.099(2) B 2
C C8D 0.8599(18) 0.796(3) 1.0633(16) 0.035(5) Uiso d . P D 0.099(2) B 2
H H8D1 0.9099 0.7206 1.0438 0.042 Uiso calc U P R 0.099(2) B 2
H H8D2 0.9537 0.8928 1.1225 0.042 Uiso calc U P R 0.099(2) B 2
C C9D 0.8341(17) 0.813(2) 0.9453(14) 0.039(5) Uiso d . P D 0.099(2) B 2
H H9D1 0.9065 0.9195 0.9612 0.046 Uiso calc U P R 0.099(2) B 2
H H9D2 0.8813 0.751 0.8818 0.046 Uiso calc U P R 0.099(2) B 2
C C10D 0.6455(16) 0.7710(17) 0.8934(13) 0.034(4) Uiso d . P D 0.099(2) B 2
H H10G 0.6324 0.7399 0.8033 0.041 Uiso calc U P R 0.099(2) B 2
H H10H 0.6173 0.8593 0.9306 0.041 Uiso calc U P R 0.099(2) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C10A . 1.528(2) ?
C1A C2A . 1.529(3) ?
C1A C6A . 1.543(2) ?
C1A H1A . 1.0 ?
C2A C3A . 1.521(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.526(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.521(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.527(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.528(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.497(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.550(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.526(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.520(10) ?
C1C C2C . 1.531(9) ?
C1C C6C . 1.544(9) ?
C1C H1C . 1.0 ?
C2C C3C . 1.520(9) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.533(9) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.522(9) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.525(9) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.520(9) ?
C6C H6C . 1.0 ?
C7C C8C . 1.437(9) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.518(9) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.513(9) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.530(2) ?
C1B C2B . 1.531(3) ?
C1B C6B . 1.540(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.522(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.524(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.525(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.527(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.526(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.499(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.549(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.524(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.526(9) ?
C1D C2D . 1.534(9) ?
C1D C6D . 1.543(9) ?
C1D H1D . 1.0 ?
C2D C3D . 1.517(9) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.530(9) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.522(9) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.528(9) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.516(9) ?
C6D H6D . 1.0 ?
C7D C8D . 1.440(9) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.521(9) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.505(9) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10A C1A C2A . . 112.87(15) ?
C10A C1A C6A . . 110.74(13) ?
C2A C1A C6A . . 111.69(13) ?
C10A C1A H1A . . 107.1 ?
C2A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C3A C2A C1A . . 111.45(15) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.09(14) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.24(16) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.89(15) ?
C4A C5A H5A1 . . 109.0 ?
C6A C5A H5A1 . . 109.0 ?
C4A C5A H5A2 . . 109.0 ?
C6A C5A H5A2 . . 109.0 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.35(16) ?
C5A C6A C1A . . 110.69(13) ?
C7A C6A C1A . . 111.34(13) ?
C5A C6A H6A . . 107.0 ?
C7A C6A H6A . . 107.0 ?
C1A C6A H6A . . 107.0 ?
C8A C7A C6A . . 110.57(18) ?
C8A C7A H7A1 . . 109.5 ?
C6A C7A H7A1 . . 109.5 ?
C8A C7A H7A2 . . 109.5 ?
C6A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 108.1 ?
C7A C8A C9A . . 111.27(18) ?
C7A C8A H8A1 . . 109.4 ?
C9A C8A H8A1 . . 109.4 ?
C7A C8A H8A2 . . 109.4 ?
C9A C8A H8A2 . . 109.4 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 108.89(19) ?
C10A C9A H9A1 . . 109.9 ?
C8A C9A H9A1 . . 109.9 ?
C10A C9A H9A2 . . 109.9 ?
C8A C9A H9A2 . . 109.9 ?
H9A1 C9A H9A2 . . 108.3 ?
C9A C10A C1A . . 113.49(19) ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C1A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C2C . . 112.7(9) ?
C10C C1C C6C . . 110.1(9) ?
C2C C1C C6C . . 109.8(8) ?
C10C C1C H1C . . 108.0 ?
C2C C1C H1C . . 108.0 ?
C6C C1C H1C . . 108.0 ?
C3C C2C C1C . . 113.6(10) ?
C3C C2C H2C1 . . 108.8 ?
C1C C2C H2C1 . . 108.8 ?
C3C C2C H2C2 . . 108.8 ?
C1C C2C H2C2 . . 108.8 ?
H2C1 C2C H2C2 . . 107.7 ?
C2C C3C C4C . . 109.6(10) ?
C2C C3C H3C1 . . 109.8 ?
C4C C3C H3C1 . . 109.8 ?
C2C C3C H3C2 . . 109.8 ?
C4C C3C H3C2 . . 109.8 ?
H3C1 C3C H3C2 . . 108.2 ?
C5C C4C C3C . . 110.3(9) ?
C5C C4C H4C1 . . 109.6 ?
C3C C4C H4C1 . . 109.6 ?
C5C C4C H4C2 . . 109.6 ?
C3C C4C H4C2 . . 109.6 ?
H4C1 C4C H4C2 . . 108.1 ?
C4C C5C C6C . . 111.9(9) ?
C4C C5C H5C1 . . 109.2 ?
C6C C5C H5C1 . . 109.2 ?
C4C C5C H5C2 . . 109.2 ?
C6C C5C H5C2 . . 109.2 ?
H5C1 C5C H5C2 . . 107.9 ?
C7C C6C C5C . . 110.8(10) ?
C7C C6C C1C . . 113.1(8) ?
C5C C6C C1C . . 110.4(8) ?
C7C C6C H6C . . 107.4 ?
C5C C6C H6C . . 107.4 ?
C1C C6C H6C . . 107.4 ?
C8C C7C C6C . . 116.7(9) ?
C8C C7C H7C1 . . 108.1 ?
C6C C7C H7C1 . . 108.1 ?
C8C C7C H7C2 . . 108.1 ?
C6C C7C H7C2 . . 108.1 ?
H7C1 C7C H7C2 . . 107.3 ?
C7C C8C C9C . . 123.9(10) ?
C7C C8C H8C1 . . 106.3 ?
C9C C8C H8C1 . . 106.3 ?
C7C C8C H8C2 . . 106.3 ?
C9C C8C H8C2 . . 106.3 ?
H8C1 C8C H8C2 . . 106.4 ?
C10C C9C C8C . . 114.6(9) ?
C10C C9C H9C1 . . 108.6 ?
C8C C9C H9C1 . . 108.6 ?
C10C C9C H9C2 . . 108.6 ?
C8C C9C H9C2 . . 108.6 ?
H9C1 C9C H9C2 . . 107.6 ?
C9C C10C C1C . . 110.3(9) ?
C9C C10C H10E . . 109.6 ?
C1C C10C H10E . . 109.6 ?
C9C C10C H10F . . 109.6 ?
C1C C10C H10F . . 109.6 ?
H10E C10C H10F . . 108.1 ?
C10B C1B C2B . . 112.94(14) ?
C10B C1B C6B . . 110.83(13) ?
C2B C1B C6B . . 111.74(13) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.49(15) ?
C3B C2B H2B1 . . 109.3 ?
C1B C2B H2B1 . . 109.3 ?
C3B C2B H2B2 . . 109.3 ?
C1B C2B H2B2 . . 109.3 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 111.18(14) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.12(16) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 112.92(14) ?
C4B C5B H5B1 . . 109.0 ?
C6B C5B H5B1 . . 109.0 ?
C4B C5B H5B2 . . 109.0 ?
C6B C5B H5B2 . . 109.0 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.35(15) ?
C7B C6B C1B . . 111.43(13) ?
C5B C6B C1B . . 110.78(13) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 110.78(18) ?
C8B C7B H7B1 . . 109.5 ?
C6B C7B H7B1 . . 109.5 ?
C8B C7B H7B2 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 108.1 ?
C7B C8B C9B . . 111.20(18) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 109.05(19) ?
C10B C9B H9B1 . . 109.9 ?
C8B C9B H9B1 . . 109.9 ?
C10B C9B H9B2 . . 109.9 ?
C8B C9B H9B2 . . 109.9 ?
H9B1 C9B H9B2 . . 108.3 ?
C9B C10B C1B . . 113.36(18) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C10D C1D C2D . . 112.0(9) ?
C10D C1D C6D . . 109.8(8) ?
C2D C1D C6D . . 110.6(8) ?
C10D C1D H1D . . 108.1 ?
C2D C1D H1D . . 108.1 ?
C6D C1D H1D . . 108.1 ?
C3D C2D C1D . . 113.0(9) ?
C3D C2D H2D1 . . 109.0 ?
C1D C2D H2D1 . . 109.0 ?
C3D C2D H2D2 . . 109.0 ?
C1D C2D H2D2 . . 109.0 ?
H2D1 C2D H2D2 . . 107.8 ?
C2D C3D C4D . . 109.6(10) ?
C2D C3D H3D1 . . 109.8 ?
C4D C3D H3D1 . . 109.8 ?
C2D C3D H3D2 . . 109.8 ?
C4D C3D H3D2 . . 109.8 ?
H3D1 C3D H3D2 . . 108.2 ?
C5D C4D C3D . . 110.1(9) ?
C5D C4D H4D1 . . 109.6 ?
C3D C4D H4D1 . . 109.6 ?
C5D C4D H4D2 . . 109.6 ?
C3D C4D H4D2 . . 109.6 ?
H4D1 C4D H4D2 . . 108.2 ?
C4D C5D C6D . . 111.5(9) ?
C4D C5D H5D1 . . 109.3 ?
C6D C5D H5D1 . . 109.3 ?
C4D C5D H5D2 . . 109.3 ?
C6D C5D H5D2 . . 109.3 ?
H5D1 C5D H5D2 . . 108.0 ?
C7D C6D C5D . . 110.6(10) ?
C7D C6D C1D . . 113.9(8) ?
C5D C6D C1D . . 109.8(8) ?
C7D C6D H6D . . 107.4 ?
C5D C6D H6D . . 107.4 ?
C1D C6D H6D . . 107.4 ?
C8D C7D C6D . . 116.5(9) ?
C8D C7D H7D1 . . 108.2 ?
C6D C7D H7D1 . . 108.2 ?
C8D C7D H7D2 . . 108.2 ?
C6D C7D H7D2 . . 108.2 ?
H7D1 C7D H7D2 . . 107.3 ?
C7D C8D C9D . . 123.1(10) ?
C7D C8D H8D1 . . 106.6 ?
C9D C8D H8D1 . . 106.6 ?
C7D C8D H8D2 . . 106.6 ?
C9D C8D H8D2 . . 106.6 ?
H8D1 C8D H8D2 . . 106.5 ?
C10D C9D C8D . . 115.9(9) ?
C10D C9D H9D1 . . 108.3 ?
C8D C9D H9D1 . . 108.3 ?
C10D C9D H9D2 . . 108.3 ?
C8D C9D H9D2 . . 108.3 ?
H9D1 C9D H9D2 . . 107.4 ?
C9D C10D C1D . . 110.3(9) ?
C9D C10D H10G . . 109.6 ?
C1D C10D H10G . . 109.6 ?
C9D C10D H10H . . 109.6 ?
C1D C10D H10H . . 109.6 ?
H10G C10D H10H . . 108.1 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.13(15) ?
C6A C1A C2A C3A . . . . 55.33(18) ?
C1A C2A C3A C4A . . . . -56.2(2) ?
C2A C3A C4A C5A . . . . 55.4(3) ?
C3A C4A C5A C6A . . . . -54.6(3) ?
C4A C5A C6A C7A . . . . -72.9(2) ?
C4A C5A C6A C1A . . . . 53.1(2) ?
C10A C1A C6A C5A . . . . -179.79(15) ?
C2A C1A C6A C5A . . . . -53.08(17) ?
C10A C1A C6A C7A . . . . -52.75(19) ?
C2A C1A C6A C7A . . . . 73.96(18) ?
C5A C6A C7A C8A . . . . -177.33(16) ?
C1A C6A C7A C8A . . . . 57.1(2) ?
C6A C7A C8A C9A . . . . -59.9(3) ?
C7A C8A C9A C10A . . . . 57.8(3) ?
C8A C9A C10A C1A . . . . -54.5(3) ?
C2A C1A C10A C9A . . . . -73.2(2) ?
C6A C1A C10A C9A . . . . 52.8(2) ?
C10C C1C C2C C3C . . . . -68.0(16) ?
C6C C1C C2C C3C . . . . 55.1(15) ?
C1C C2C C3C C4C . . . . -56.1(18) ?
C2C C3C C4C C5C . . . . 56.2(17) ?
C3C C4C C5C C6C . . . . -58.5(17) ?
C4C C5C C6C C7C . . . . -176.6(11) ?
C4C C5C C6C C1C . . . . 57.4(14) ?
C10C C1C C6C C7C . . . . -54.2(13) ?
C2C C1C C6C C7C . . . . -178.8(11) ?
C10C C1C C6C C5C . . . . 70.5(12) ?
C2C C1C C6C C5C . . . . -54.1(12) ?
C5C C6C C7C C8C . . . . -108.2(16) ?
C1C C6C C7C C8C . . . . 16.3(19) ?
C6C C7C C8C C9C . . . . 13.(3) ?
C7C C8C C9C C10C . . . . -3.(3) ?
C8C C9C C10C C1C . . . . -35.(2) ?
C2C C1C C10C C9C . . . . -173.6(12) ?
C6C C1C C10C C9C . . . . 63.5(15) ?
C10B C1B C2B C3B . . . . -179.13(15) ?
C6B C1B C2B C3B . . . . 55.11(18) ?
C1B C2B C3B C4B . . . . -56.2(2) ?
C2B C3B C4B C5B . . . . 55.4(3) ?
C3B C4B C5B C6B . . . . -54.5(3) ?
C4B C5B C6B C7B . . . . -73.1(2) ?
C4B C5B C6B C1B . . . . 53.0(2) ?
C10B C1B C6B C7B . . . . -52.63(19) ?
C2B C1B C6B C7B . . . . 74.28(18) ?
C10B C1B C6B C5B . . . . -179.81(14) ?
C2B C1B C6B C5B . . . . -52.90(17) ?
C5B C6B C7B C8B . . . . -177.43(17) ?
C1B C6B C7B C8B . . . . 56.8(2) ?
C6B C7B C8B C9B . . . . -59.5(3) ?
C7B C8B C9B C10B . . . . 57.6(4) ?
C8B C9B C10B C1B . . . . -54.6(3) ?
C2B C1B C10B C9B . . . . -73.4(2) ?
C6B C1B C10B C9B . . . . 52.9(2) ?
C10D C1D C2D C3D . . . . -68.0(15) ?
C6D C1D C2D C3D . . . . 54.8(15) ?
C1D C2D C3D C4D . . . . -56.2(18) ?
C2D C3D C4D C5D . . . . 57.6(17) ?
C3D C4D C5D C6D . . . . -59.8(16) ?
C4D C5D C6D C7D . . . . -175.9(11) ?
C4D C5D C6D C1D . . . . 57.6(13) ?
C10D C1D C6D C7D . . . . -54.4(13) ?
C2D C1D C6D C7D . . . . -178.5(12) ?
C10D C1D C6D C5D . . . . 70.1(12) ?
C2D C1D C6D C5D . . . . -54.0(12) ?
C5D C6D C7D C8D . . . . -107.5(18) ?
C1D C6D C7D C8D . . . . 17.(2) ?
C6D C7D C8D C9D . . . . 14.(3) ?
C7D C8D C9D C10D . . . . -5.(3) ?
C8D C9D C10D C1D . . . . -33.(2) ?
C2D C1D C10D C9D . . . . -174.8(12) ?
C6D C1D C10D C9D . . . . 61.9(14) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_160K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305817'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2838(3)
_cell_length_b                   10.6169(3)
_cell_length_c                   11.9887(4)
_cell_angle_alpha                113.3097(8)
_cell_angle_beta                 90.0250(10)
_cell_angle_gamma                112.8789(9)
_cell_volume                     877.19(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5523
_cell_measurement_theta_min      2.7144
_cell_measurement_theta_max      25.3220
_cell_measurement_temperature    160.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      160.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10811
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.934
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2907
_reflns_number_gt                2405
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1137
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_number_reflns         2907
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+0.1917P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.007(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.74453(17) 0.20058(14) 0.56340(11) 0.0300(3) Uani d . P . 0.952(2) A 1
H H1A 0.6347 0.1326 0.5807 0.036 Uiso calc U P R 0.952(2) A 1
C C2A 0.7706(2) 0.36301(18) 0.64173(12) 0.0355(4) Uani d . P . 0.952(2) A 1
H H2A1 0.8814 0.4341 0.6297 0.043 Uiso calc U P R 0.952(2) A 1
H H2A2 0.7833 0.3837 0.7301 0.043 Uiso calc U P R 0.952(2) A 1
C C3A 0.6127(3) 0.3893(2) 0.60657(14) 0.0463(4) Uani d . P . 0.952(2) A 1
H H3A1 0.5038 0.3252 0.626 0.056 Uiso calc U P R 0.952(2) A 1
H H3A2 0.6355 0.4965 0.6558 0.056 Uiso calc U P R 0.952(2) A 1
C C4A 0.5835(3) 0.3515(2) 0.46942(13) 0.0472(4) Uani d . P . 0.952(2) A 1
H H4A1 0.6874 0.4229 0.4518 0.057 Uiso calc U P R 0.952(2) A 1
H H4A2 0.4768 0.3637 0.448 0.057 Uiso calc U P R 0.952(2) A 1
C C5A 0.5585(3) 0.18966(17) 0.38996(13) 0.0390(4) Uani d . P . 0.952(2) A 1
H H5A1 0.5484 0.1714 0.3021 0.047 Uiso calc U P R 0.952(2) A 1
H H5A2 0.4457 0.1182 0.3997 0.047 Uiso calc U P R 0.952(2) A 1
C C6A 0.71237(18) 0.15785(15) 0.42408(12) 0.0309(3) Uani d . P . 0.952(2) A 1
H H6A 0.6746 0.0461 0.3796 0.037 Uiso calc U P R 0.952(2) A 1
C C7A 0.8839(3) 0.23442(18) 0.38301(13) 0.0430(4) Uani d . P . 0.952(2) A 1
H H7A1 0.86 0.2012 0.2927 0.052 Uiso calc U P R 0.952(2) A 1
H H7A2 0.9239 0.3455 0.424 0.052 Uiso calc U P R 0.952(2) A 1
C C8A 1.0308(3) 0.1956(3) 0.4150(2) 0.0610(8) Uani d . P . 0.952(2) A 1
H H8A1 1.1406 0.2483 0.389 0.073 Uiso calc U P R 0.952(2) A 1
H H8A2 0.9944 0.0853 0.3696 0.073 Uiso calc U P R 0.952(2) A 1
C C9A 1.0693(3) 0.2430(3) 0.55469(17) 0.0531(6) Uani d . P . 0.952(2) A 1
H H9A1 1.1603 0.2117 0.5731 0.064 Uiso calc U P R 0.952(2) A 1
H H9A2 1.1169 0.3546 0.5999 0.064 Uiso calc U P R 0.952(2) A 1
C C10A 0.8985(2) 0.1692(2) 0.59769(14) 0.0416(4) Uani d . P . 0.952(2) A 1
H H10A 0.924 0.2069 0.6885 0.05 Uiso calc U P R 0.952(2) A 1
H H10B 0.8612 0.0584 0.5606 0.05 Uiso calc U P R 0.952(2) A 1
C C1C 0.880(4) 0.356(3) 0.580(2) 0.037(7) Uiso d . P . 0.048(2) A 2
H H1C 0.9987 0.4441 0.6192 0.045 Uiso calc U P R 0.048(2) A 2
C C2C 0.719(5) 0.395(3) 0.631(3) 0.022(7) Uiso d . P . 0.048(2) A 2
H H2C1 0.7364 0.4196 0.7202 0.026 Uiso calc U P R 0.048(2) A 2
H H2C2 0.7366 0.4902 0.6257 0.026 Uiso calc U P R 0.048(2) A 2
C C3C 0.542(5) 0.297(5) 0.583(3) 0.051(9) Uiso d . P . 0.048(2) A 2
H H3C1 0.4633 0.3451 0.6222 0.062 Uiso calc U P R 0.048(2) A 2
H H3C2 0.5115 0.2037 0.5949 0.062 Uiso calc U P R 0.048(2) A 2
C C4C 0.524(4) 0.260(4) 0.443(3) 0.026(6) Uiso d . P . 0.048(2) A 2
H H4C1 0.4003 0.1907 0.3995 0.031 Uiso calc U P R 0.048(2) A 2
H H4C2 0.5596 0.3542 0.4315 0.031 Uiso calc U P R 0.048(2) A 2
C C5C 0.651(4) 0.185(3) 0.395(2) 0.018(6) Uiso d . P . 0.048(2) A 2
H H5C1 0.6363 0.1087 0.4262 0.021 Uiso calc U P R 0.048(2) A 2
H H5C2 0.6258 0.1345 0.3035 0.021 Uiso calc U P R 0.048(2) A 2
C C6C 0.836(4) 0.306(4) 0.440(3) 0.041(7) Uiso d . P . 0.048(2) A 2
H H6C 0.8476 0.3935 0.4218 0.049 Uiso calc U P R 0.048(2) A 2
C C7C 0.977(5) 0.242(3) 0.384(3) 0.027(7) Uiso d . P . 0.048(2) A 2
H H7C1 0.9138 0.1476 0.3077 0.033 Uiso calc U P R 0.048(2) A 2
H H7C2 1.0656 0.3163 0.3589 0.033 Uiso calc U P R 0.048(2) A 2
C C8C 1.059(4) 0.215(3) 0.452(3) 0.007(6) Uiso d . P . 0.048(2) A 2
H H8C1 1.1837 0.2933 0.4741 0.008 Uiso calc U P R 0.048(2) A 2
H H8C2 1.0631 0.1177 0.3988 0.008 Uiso calc U P R 0.048(2) A 2
C C9C 1.014(4) 0.205(3) 0.567(2) 0.014(7) Uiso d . P . 0.048(2) A 2
H H9C1 1.002 0.1053 0.5601 0.016 Uiso calc U P R 0.048(2) A 2
H H9C2 1.1145 0.2838 0.635 0.016 Uiso calc U P R 0.048(2) A 2
C C10C 0.865(6) 0.220(5) 0.598(3) 0.046(10) Uiso d . P . 0.048(2) A 2
H H10E 0.8597 0.2366 0.6849 0.055 Uiso calc U P R 0.048(2) A 2
H H10F 0.7582 0.1284 0.5439 0.055 Uiso calc U P R 0.048(2) A 2
C C1B 0.54416(17) 0.79957(15) 0.93656(11) 0.0300(3) Uani d . P . 0.951(2) B 1
H H1B 0.5021 0.8677 0.9194 0.036 Uiso calc U P R 0.951(2) B 1
C C2B 0.4072(3) 0.63680(18) 0.85813(12) 0.0353(4) Uani d . P . 0.951(2) B 1
H H2B1 0.399 0.6162 0.7698 0.042 Uiso calc U P R 0.951(2) B 1
H H2B2 0.4473 0.5656 0.8698 0.042 Uiso calc U P R 0.951(2) B 1
C C3B 0.2234(2) 0.6103(2) 0.89343(14) 0.0458(4) Uani d . P . 0.951(2) B 1
H H3B1 0.1781 0.6743 0.874 0.055 Uiso calc U P R 0.951(2) B 1
H H3B2 0.1395 0.5031 0.8442 0.055 Uiso calc U P R 0.951(2) B 1
C C4B 0.2322(2) 0.6481(2) 1.03059(13) 0.0467(4) Uani d . P . 0.951(2) B 1
H H4B1 0.2648 0.5767 1.0482 0.056 Uiso calc U P R 0.951(2) B 1
H H4B2 0.1133 0.636 1.0521 0.056 Uiso calc U P R 0.951(2) B 1
C C5B 0.3692(3) 0.81050(17) 1.11015(13) 0.0386(4) Uani d . P . 0.951(2) B 1
H H5B1 0.3776 0.8289 1.1981 0.046 Uiso calc U P R 0.951(2) B 1
H H5B2 0.3277 0.8819 1.1004 0.046 Uiso calc U P R 0.951(2) B 1
C C6B 0.55451(19) 0.84200(15) 1.07591(11) 0.0307(3) Uani d . P . 0.951(2) B 1
H H6B 0.6281 0.9537 1.1204 0.037 Uiso calc U P R 0.951(2) B 1
C C7B 0.6501(3) 0.76578(18) 1.11720(13) 0.0433(4) Uani d . P . 0.951(2) B 1
H H7B1 0.6599 0.7996 1.2076 0.052 Uiso calc U P R 0.951(2) B 1
H H7B2 0.5791 0.6547 1.0767 0.052 Uiso calc U P R 0.951(2) B 1
C C8B 0.8355(3) 0.8039(3) 1.0847(2) 0.0596(7) Uani d . P . 0.951(2) B 1
H H8B1 0.8923 0.7506 1.1103 0.072 Uiso calc U P R 0.951(2) B 1
H H8B2 0.9097 0.9141 1.1304 0.072 Uiso calc U P R 0.951(2) B 1
C C9B 0.8264(3) 0.7571(3) 0.94480(17) 0.0522(5) Uani d . P . 0.951(2) B 1
H H9B1 0.9486 0.7885 0.9264 0.063 Uiso calc U P R 0.951(2) B 1
H H9B2 0.7628 0.6456 0.8994 0.063 Uiso calc U P R 0.951(2) B 1
C C10B 0.7293(3) 0.8310(2) 0.90213(13) 0.0412(4) Uani d . P . 0.951(2) B 1
H H10C 0.717 0.7935 0.8113 0.049 Uiso calc U P R 0.951(2) B 1
H H10D 0.8025 0.9418 0.9394 0.049 Uiso calc U P R 0.951(2) B 1
C C1D 0.522(3) 0.645(3) 0.920(2) 0.036(7) Uiso d . P . 0.049(2) B 2
H H1D 0.5514 0.5562 0.8796 0.043 Uiso calc U P R 0.049(2) B 2
C C2D 0.325(5) 0.605(3) 0.868(3) 0.027(7) Uiso d . P . 0.049(2) B 2
H H2D1 0.3185 0.5802 0.7794 0.033 Uiso calc U P R 0.049(2) B 2
H H2D2 0.2485 0.5097 0.8739 0.033 Uiso calc U P R 0.049(2) B 2
C C3D 0.245(4) 0.697(5) 0.913(3) 0.041(8) Uiso d . P . 0.049(2) B 2
H H3D1 0.1177 0.6463 0.8735 0.049 Uiso calc U P R 0.049(2) B 2
H H3D2 0.3042 0.7899 0.8997 0.049 Uiso calc U P R 0.049(2) B 2
C C4D 0.266(4) 0.737(4) 1.058(3) 0.025(6) Uiso d . P . 0.049(2) B 2
H H4D1 0.2103 0.8054 1.1009 0.03 Uiso calc U P R 0.049(2) B 2
H H4D2 0.2093 0.6431 1.0699 0.03 Uiso calc U P R 0.049(2) B 2
C C5D 0.465(4) 0.813(3) 1.107(2) 0.016(5) Uiso d . P . 0.049(2) B 2
H H5D1 0.5262 0.8903 1.0764 0.02 Uiso calc U P R 0.049(2) B 2
H H5D2 0.4888 0.8634 1.1985 0.02 Uiso calc U P R 0.049(2) B 2
C C6D 0.533(4) 0.692(4) 1.063(3) 0.049(8) Uiso d . P . 0.049(2) B 2
H H6D 0.4578 0.6041 1.0793 0.059 Uiso calc U P R 0.049(2) B 2
C C7D 0.739(5) 0.756(4) 1.120(3) 0.037(8) Uiso d . P . 0.049(2) B 2
H H7D1 0.7718 0.8469 1.1995 0.045 Uiso calc U P R 0.049(2) B 2
H H7D2 0.7608 0.6786 1.1348 0.045 Uiso calc U P R 0.049(2) B 2
C C8D 0.834(4) 0.792(4) 1.040(3) 0.022(8) Uiso d . P . 0.049(2) B 2
H H8D1 0.9288 0.8929 1.0927 0.026 Uiso calc U P R 0.049(2) B 2
H H8D2 0.8935 0.7226 1.0176 0.026 Uiso calc U P R 0.049(2) B 2
C C9D 0.809(4) 0.802(3) 0.937(3) 0.017(7) Uiso d . P . 0.049(2) B 2
H H9D1 0.8416 0.7282 0.8717 0.021 Uiso calc U P R 0.049(2) B 2
H H9D2 0.8901 0.9043 0.9477 0.021 Uiso calc U P R 0.049(2) B 2
C C10D 0.645(4) 0.776(4) 0.901(3) 0.031(7) Uiso d . P . 0.049(2) B 2
H H10G 0.6252 0.7544 0.813 0.037 Uiso calc U P R 0.049(2) B 2
H H10H 0.6228 0.866 0.95 0.037 Uiso calc U P R 0.049(2) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.527(2) ?
C1A C10A . 1.531(2) ?
C1A C6A . 1.5403(17) ?
C1A H1A . 1.0 ?
C2A C3A . 1.530(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.525(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.526(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.533(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.530(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.520(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.539(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.530(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.51(5) ?
C1C C6C . 1.54(4) ?
C1C C2C . 1.60(4) ?
C1C H1C . 1.0 ?
C2C C3C . 1.38(5) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.56(4) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.54(4) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.48(4) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.59(4) ?
C6C H6C . 1.0 ?
C7C C8C . 1.25(4) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.46(4) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.33(5) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.531(2) ?
C1B C2B . 1.532(2) ?
C1B C6B . 1.5412(17) ?
C1B H1B . 1.0 ?
C2B C3B . 1.529(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.525(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.532(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.532(2) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.531(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.521(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.542(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.528(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.47(4) ?
C1D C6D . 1.57(4) ?
C1D C2D . 1.58(4) ?
C1D H1D . 1.0 ?
C2D C3D . 1.33(4) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.61(4) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.52(4) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.50(4) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.60(5) ?
C6D H6D . 1.0 ?
C7D C8D . 1.32(4) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.29(5) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.32(5) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.58(13) ?
C2A C1A C6A . . 112.05(11) ?
C10A C1A C6A . . 110.61(11) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C1A C2A C3A . . 111.10(12) ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C4A C3A C2A . . 110.93(12) ?
C4A C3A H3A1 . . 109.5 ?
C2A C3A H3A1 . . 109.5 ?
C4A C3A H3A2 . . 109.5 ?
C2A C3A H3A2 . . 109.5 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 111.23(13) ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.67(12) ?
C4A C5A H5A1 . . 109.1 ?
C6A C5A H5A1 . . 109.1 ?
C4A C5A H5A2 . . 109.1 ?
C6A C5A H5A2 . . 109.1 ?
H5A1 C5A H5A2 . . 107.8 ?
C7A C6A C5A . . 113.14(14) ?
C7A C6A C1A . . 111.39(11) ?
C5A C6A C1A . . 110.54(11) ?
C7A C6A H6A . . 107.1 ?
C5A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 111.30(15) ?
C8A C7A H7A1 . . 109.4 ?
C6A C7A H7A1 . . 109.4 ?
C8A C7A H7A2 . . 109.4 ?
C6A C7A H7A2 . . 109.4 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 110.80(16) ?
C7A C8A H8A1 . . 109.5 ?
C9A C8A H8A1 . . 109.5 ?
C7A C8A H8A2 . . 109.5 ?
C9A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 108.1 ?
C10A C9A C8A . . 110.13(16) ?
C10A C9A H9A1 . . 109.6 ?
C8A C9A H9A1 . . 109.6 ?
C10A C9A H9A2 . . 109.6 ?
C8A C9A H9A2 . . 109.6 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 113.40(15) ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C1A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C6C . . 108.(3) ?
C10C C1C C2C . . 107.(2) ?
C6C C1C C2C . . 104.(2) ?
C10C C1C H1C . . 112.6 ?
C6C C1C H1C . . 112.6 ?
C2C C1C H1C . . 112.6 ?
C3C C2C C1C . . 123.(3) ?
C3C C2C H2C1 . . 106.5 ?
C1C C2C H2C1 . . 106.5 ?
C3C C2C H2C2 . . 106.5 ?
C1C C2C H2C2 . . 106.5 ?
H2C1 C2C H2C2 . . 106.5 ?
C2C C3C C4C . . 104.(3) ?
C2C C3C H3C1 . . 110.9 ?
C4C C3C H3C1 . . 110.9 ?
C2C C3C H3C2 . . 110.9 ?
C4C C3C H3C2 . . 110.9 ?
H3C1 C3C H3C2 . . 108.9 ?
C5C C4C C3C . . 105.(2) ?
C5C C4C H4C1 . . 110.8 ?
C3C C4C H4C1 . . 110.8 ?
C5C C4C H4C2 . . 110.8 ?
C3C C4C H4C2 . . 110.8 ?
H4C1 C4C H4C2 . . 108.8 ?
C6C C5C C4C . . 107.(2) ?
C6C C5C H5C1 . . 110.2 ?
C4C C5C H5C1 . . 110.2 ?
C6C C5C H5C2 . . 110.2 ?
C4C C5C H5C2 . . 110.2 ?
H5C1 C5C H5C2 . . 108.5 ?
C5C C6C C1C . . 107.(2) ?
C5C C6C C7C . . 111.(3) ?
C1C C6C C7C . . 104.(2) ?
C5C C6C H6C . . 111.2 ?
C1C C6C H6C . . 111.2 ?
C7C C6C H6C . . 111.2 ?
C8C C7C C6C . . 117.(3) ?
C8C C7C H7C1 . . 108.1 ?
C6C C7C H7C1 . . 108.1 ?
C8C C7C H7C2 . . 108.1 ?
C6C C7C H7C2 . . 108.1 ?
H7C1 C7C H7C2 . . 107.3 ?
C7C C8C C9C . . 126.(3) ?
C7C C8C H8C1 . . 105.7 ?
C9C C8C H8C1 . . 105.7 ?
C7C C8C H8C2 . . 105.7 ?
C9C C8C H8C2 . . 105.7 ?
H8C1 C8C H8C2 . . 106.2 ?
C10C C9C C8C . . 116.(3) ?
C10C C9C H9C1 . . 108.2 ?
C8C C9C H9C1 . . 108.2 ?
C10C C9C H9C2 . . 108.2 ?
C8C C9C H9C2 . . 108.2 ?
H9C1 C9C H9C2 . . 107.4 ?
C9C C10C C1C . . 104.(3) ?
C9C C10C H10E . . 111.0 ?
C1C C10C H10E . . 111.0 ?
C9C C10C H10F . . 111.0 ?
C1C C10C H10F . . 111.0 ?
H10E C10C H10F . . 109.0 ?
C10B C1B C2B . . 112.78(12) ?
C10B C1B C6B . . 110.73(11) ?
C2B C1B C6B . . 111.88(11) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.34(12) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C4B C3B C2B . . 110.99(12) ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.16(14) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 112.68(12) ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.23(13) ?
C7B C6B C1B . . 111.50(11) ?
C5B C6B C1B . . 110.65(11) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.42(15) ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C9B . . 110.94(15) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 110.25(15) ?
C10B C9B H9B1 . . 109.6 ?
C8B C9B H9B1 . . 109.6 ?
C10B C9B H9B2 . . 109.6 ?
C8B C9B H9B2 . . 109.6 ?
H9B1 C9B H9B2 . . 108.1 ?
C9B C10B C1B . . 113.38(14) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C10D C1D C6D . . 109.(2) ?
C10D C1D C2D . . 109.(2) ?
C6D C1D C2D . . 106.(2) ?
C10D C1D H1D . . 111.1 ?
C6D C1D H1D . . 111.1 ?
C2D C1D H1D . . 111.1 ?
C3D C2D C1D . . 124.(3) ?
C3D C2D H2D1 . . 106.3 ?
C1D C2D H2D1 . . 106.3 ?
C3D C2D H2D2 . . 106.3 ?
C1D C2D H2D2 . . 106.3 ?
H2D1 C2D H2D2 . . 106.4 ?
C2D C3D C4D . . 103.(3) ?
C2D C3D H3D1 . . 111.1 ?
C4D C3D H3D1 . . 111.1 ?
C2D C3D H3D2 . . 111.1 ?
C4D C3D H3D2 . . 111.1 ?
H3D1 C3D H3D2 . . 109.1 ?
C5D C4D C3D . . 106.(2) ?
C5D C4D H4D1 . . 110.5 ?
C3D C4D H4D1 . . 110.5 ?
C5D C4D H4D2 . . 110.5 ?
C3D C4D H4D2 . . 110.5 ?
H4D1 C4D H4D2 . . 108.7 ?
C6D C5D C4D . . 107.(2) ?
C6D C5D H5D1 . . 110.2 ?
C4D C5D H5D1 . . 110.2 ?
C6D C5D H5D2 . . 110.2 ?
C4D C5D H5D2 . . 110.2 ?
H5D1 C5D H5D2 . . 108.5 ?
C5D C6D C1D . . 105.(2) ?
C5D C6D C7D . . 112.(3) ?
C1D C6D C7D . . 107.(2) ?
C5D C6D H6D . . 111.1 ?
C1D C6D H6D . . 111.1 ?
C7D C6D H6D . . 111.1 ?
C8D C7D C6D . . 108.(3) ?
C8D C7D H7D1 . . 110.2 ?
C6D C7D H7D1 . . 110.2 ?
C8D C7D H7D2 . . 110.2 ?
C6D C7D H7D2 . . 110.2 ?
H7D1 C7D H7D2 . . 108.5 ?
C9D C8D C7D . . 138.(3) ?
C9D C8D H8D1 . . 102.5 ?
C7D C8D H8D1 . . 102.5 ?
C9D C8D H8D2 . . 102.5 ?
C7D C8D H8D2 . . 102.5 ?
H8D1 C8D H8D2 . . 104.9 ?
C8D C9D C10D . . 114.(3) ?
C8D C9D H9D1 . . 108.7 ?
C10D C9D H9D1 . . 108.7 ?
C8D C9D H9D2 . . 108.7 ?
C10D C9D H9D2 . . 108.7 ?
H9D1 C9D H9D2 . . 107.6 ?
C9D C10D C1D . . 108.(2) ?
C9D C10D H10G . . 110.0 ?
C1D C10D H10G . . 110.0 ?
C9D C10D H10H . . 110.0 ?
C1D C10D H10H . . 110.0 ?
H10G C10D H10H . . 108.4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.93(13) ?
C6A C1A C2A C3A . . . . 55.63(15) ?
C1A C2A C3A C4A . . . . -56.47(19) ?
C2A C3A C4A C5A . . . . 55.8(2) ?
C3A C4A C5A C6A . . . . -54.8(2) ?
C4A C5A C6A C7A . . . . -72.71(17) ?
C4A C5A C6A C1A . . . . 53.01(17) ?
C2A C1A C6A C7A . . . . 73.33(16) ?
C10A C1A C6A C7A . . . . -53.18(17) ?
C2A C1A C6A C5A . . . . -53.36(15) ?
C10A C1A C6A C5A . . . . -179.87(12) ?
C5A C6A C7A C8A . . . . -178.15(13) ?
C1A C6A C7A C8A . . . . 56.59(18) ?
C6A C7A C8A C9A . . . . -58.0(2) ?
C7A C8A C9A C10A . . . . 56.1(3) ?
C8A C9A C10A C1A . . . . -54.5(2) ?
C2A C1A C10A C9A . . . . -73.12(16) ?
C6A C1A C10A C9A . . . . 53.10(18) ?
C10C C1C C2C C3C . . . . -62.(4) ?
C6C C1C C2C C3C . . . . 52.(4) ?
C1C C2C C3C C4C . . . . -56.(5) ?
C2C C3C C4C C5C . . . . 61.(4) ?
C3C C4C C5C C6C . . . . -75.(3) ?
C4C C5C C6C C1C . . . . 72.(3) ?
C4C C5C C6C C7C . . . . -174.(2) ?
C10C C1C C6C C5C . . . . 60.(3) ?
C2C C1C C6C C5C . . . . -53.(3) ?
C10C C1C C6C C7C . . . . -58.(3) ?
C2C C1C C6C C7C . . . . -171.(2) ?
C5C C6C C7C C8C . . . . -101.(3) ?
C1C C6C C7C C8C . . . . 15.(4) ?
C6C C7C C8C C9C . . . . 14.(5) ?
C7C C8C C9C C10C . . . . 3.(5) ?
C8C C9C C10C C1C . . . . -47.(4) ?
C6C C1C C10C C9C . . . . 76.(3) ?
C2C C1C C10C C9C . . . . -173.(3) ?
C10B C1B C2B C3B . . . . -178.99(13) ?
C6B C1B C2B C3B . . . . 55.39(15) ?
C1B C2B C3B C4B . . . . -56.3(2) ?
C2B C3B C4B C5B . . . . 55.7(2) ?
C3B C4B C5B C6B . . . . -54.9(2) ?
C4B C5B C6B C7B . . . . -72.84(17) ?
C4B C5B C6B C1B . . . . 53.18(17) ?
C10B C1B C6B C7B . . . . -53.03(16) ?
C2B C1B C6B C7B . . . . 73.71(16) ?
C10B C1B C6B C5B . . . . 179.99(12) ?
C2B C1B C6B C5B . . . . -53.27(15) ?
C5B C6B C7B C8B . . . . -178.31(13) ?
C1B C6B C7B C8B . . . . 56.13(17) ?
C6B C7B C8B C9B . . . . -57.4(2) ?
C7B C8B C9B C10B . . . . 55.8(2) ?
C8B C9B C10B C1B . . . . -54.4(2) ?
C2B C1B C10B C9B . . . . -73.12(16) ?
C6B C1B C10B C9B . . . . 53.12(17) ?
C10D C1D C2D C3D . . . . -63.(4) ?
C6D C1D C2D C3D . . . . 54.(4) ?
C1D C2D C3D C4D . . . . -55.(5) ?
C2D C3D C4D C5D . . . . 60.(4) ?
C3D C4D C5D C6D . . . . -74.(3) ?
C4D C5D C6D C1D . . . . 71.(3) ?
C4D C5D C6D C7D . . . . -174.(2) ?
C10D C1D C6D C5D . . . . 64.(3) ?
C2D C1D C6D C5D . . . . -53.(3) ?
C10D C1D C6D C7D . . . . -55.(3) ?
C2D C1D C6D C7D . . . . -172.(2) ?
C5D C6D C7D C8D . . . . -95.(3) ?
C1D C6D C7D C8D . . . . 19.(4) ?
C6D C7D C8D C9D . . . . 8.(6) ?
C7D C8D C9D C10D . . . . 4.(7) ?
C8D C9D C10D C1D . . . . -43.(4) ?
C6D C1D C10D C9D . . . . 69.(3) ?
C2D C1D C10D C9D . . . . -176.(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_170K_cd_mI
_database_code_depnum_ccdc_archive 'CCDC 2305820'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9781(4)
_cell_length_b                   8.2808(3)
_cell_length_c                   18.0841(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.5685(10)
_cell_angle_gamma                90
_cell_volume                     1757.29(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5178
_cell_measurement_theta_min      2.7153
_cell_measurement_theta_max      25.3156
_cell_measurement_temperature    170.(2)

_exptl_crystal_description       cylindricall
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      170.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10346
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1538
_reflns_number_gt                1319
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1111
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_number_reflns         1538
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.7388P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.122
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0024(8)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65448(10) 0.36888(16) 0.57913(6) 0.0347(3) Uani d . P D 0.923(2) A 1
H H1 0.6428 0.3507 0.5234 0.042 Uiso calc U P R 0.923(2) A 1
C C2 0.73461(11) 0.2364(2) 0.61700(8) 0.0482(4) Uani d . P D 0.923(2) A 1
H H2A 0.8076 0.2435 0.5994 0.058 Uiso calc U P R 0.923(2) A 1
H H2B 0.7509 0.2535 0.6723 0.058 Uiso calc U P R 0.923(2) A 1
C C3 0.68371(16) 0.0689(2) 0.59953(14) 0.0637(5) Uani d . P D 0.923(2) A 1
H H3A 0.7364 -0.013 0.6271 0.076 Uiso calc U P R 0.923(2) A 1
H H3B 0.6747 0.0472 0.5448 0.076 Uiso calc U P R 0.923(2) A 1
C C4 0.56797(17) 0.0544(2) 0.62226(14) 0.0590(5) Uani d . P D 0.923(2) A 1
H H4A 0.5344 -0.0527 0.6069 0.071 Uiso calc U P R 0.923(2) A 1
H H4B 0.5781 0.0631 0.6778 0.071 Uiso calc U P R 0.923(2) A 1
C C5 0.48744(11) 0.18637(18) 0.58512(9) 0.0464(4) Uani d . P D 0.923(2) A 1
H H5A 0.4153 0.179 0.6038 0.056 Uiso calc U P R 0.923(2) A 1
H H5B 0.4694 0.1678 0.5299 0.056 Uiso calc U P R 0.923(2) A 1
C C6 0.53654(9) 0.35673(15) 0.60049(6) 0.0338(3) Uani d . P D 0.923(2) A 1
H H6 0.4846 0.4319 0.5664 0.041 Uiso calc U P R 0.923(2) A 1
C C7 0.53975(10) 0.41291(19) 0.68139(8) 0.0399(4) Uani d . P D 0.923(2) A 1
H H7A 0.4617 0.4099 0.6918 0.048 Uiso calc U P R 0.923(2) A 1
H H7B 0.5878 0.3381 0.717 0.048 Uiso calc U P R 0.923(2) A 1
C C8 0.58710(12) 0.5835(2) 0.69415(10) 0.0512(4) Uani d . P D 0.923(2) A 1
H H8A 0.5917 0.6142 0.7476 0.061 Uiso calc U P R 0.923(2) A 1
H H8B 0.5349 0.6599 0.6623 0.061 Uiso calc U P R 0.923(2) A 1
C C9 0.70518(12) 0.5954(2) 0.67496(9) 0.0517(4) Uani d . P D 0.923(2) A 1
H H9A 0.7318 0.7087 0.6806 0.062 Uiso calc U P R 0.923(2) A 1
H H9B 0.7594 0.5282 0.7107 0.062 Uiso calc U P R 0.923(2) A 1
C C10 0.70338(12) 0.5389(2) 0.59445(7) 0.0432(4) Uani d . P D 0.923(2) A 1
H H10A 0.782 0.5406 0.5851 0.052 Uiso calc U P R 0.923(2) A 1
H H10B 0.6572 0.6152 0.5587 0.052 Uiso calc U P R 0.923(2) A 1
C C1B 0.5987(9) 0.3042(13) 0.6791(6) 0.037(4) Uiso d . P D 0.077(2) A 2
H H1B 0.6063 0.2265 0.7221 0.045 Uiso calc U P R 0.077(2) A 2
C C2B 0.5088(10) 0.2400(18) 0.6137(8) 0.038(4) Uiso d . P D 0.077(2) A 2
H H2B1 0.4336 0.2368 0.6284 0.045 Uiso calc U P R 0.077(2) A 2
H H2B2 0.5031 0.3121 0.5694 0.045 Uiso calc U P R 0.077(2) A 2
C C3B 0.5426(12) 0.0716(18) 0.5937(10) 0.036(5) Uiso d . P D 0.077(2) A 2
H H3B1 0.4814 0.0251 0.5545 0.043 Uiso calc U P R 0.077(2) A 2
H H3B2 0.5523 0.0016 0.639 0.043 Uiso calc U P R 0.077(2) A 2
C C4B 0.6548(12) 0.077(2) 0.5643(9) 0.046(6) Uiso d . P D 0.077(2) A 2
H H4B1 0.6771 -0.0341 0.5523 0.055 Uiso calc U P R 0.077(2) A 2
H H4B2 0.6449 0.1425 0.5178 0.055 Uiso calc U P R 0.077(2) A 2
C C5B 0.7458(11) 0.1496(16) 0.6251(9) 0.042(5) Uiso d . P D 0.077(2) A 2
H H5B1 0.8166 0.1613 0.6052 0.051 Uiso calc U P R 0.077(2) A 2
H H5B2 0.7621 0.0739 0.6683 0.051 Uiso calc U P R 0.077(2) A 2
C C6B 0.7146(9) 0.3149(12) 0.6538(7) 0.036(4) Uiso d . P D 0.077(2) A 2
H H6B 0.7744 0.3452 0.6986 0.043 Uiso calc U P R 0.077(2) A 2
C C7B 0.7083(13) 0.4477(16) 0.5946(7) 0.030(4) Uiso d . P D 0.077(2) A 2
H H7B1 0.7817 0.4538 0.5775 0.036 Uiso calc U P R 0.077(2) A 2
H H7B2 0.6478 0.4214 0.5503 0.036 Uiso calc U P R 0.077(2) A 2
C C8B 0.6828(11) 0.6101(15) 0.6268(11) 0.037(4) Uiso d . P D 0.077(2) A 2
H H8B1 0.6833 0.6957 0.5887 0.045 Uiso calc U P R 0.077(2) A 2
H H8B2 0.7424 0.6358 0.6716 0.045 Uiso calc U P R 0.077(2) A 2
C C9B 0.5661(12) 0.6052(17) 0.6492(11) 0.051(5) Uiso d . P D 0.077(2) A 2
H H9B1 0.5505 0.7097 0.6717 0.061 Uiso calc U P R 0.077(2) A 2
H H9B2 0.5056 0.5857 0.604 0.061 Uiso calc U P R 0.077(2) A 2
C C10B 0.5668(14) 0.4699(16) 0.7061(8) 0.044(5) Uiso d . P D 0.077(2) A 2
H H10C 0.4901 0.4626 0.7185 0.052 Uiso calc U P R 0.077(2) A 2
H H10D 0.6213 0.498 0.753 0.052 Uiso calc U P R 0.077(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.5262(19) ?
C1 C10 . 1.528(2) ?
C1 C6 . 1.5408(16) ?
C1 H1 . 1.0 ?
C2 C3 . 1.523(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.528(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.522(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5322(18) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.5283(18) ?
C6 H6 . 1.0 ?
C7 C8 . 1.522(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.5257(18) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.5254(19) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C2B . 1.526(9) ?
C1B C10B . 1.530(9) ?
C1B C6B . 1.549(9) ?
C1B H1B . 1.0 ?
C2B C3B . 1.515(10) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.542(9) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.510(10) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.537(9) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.526(9) ?
C6B H6B . 1.0 ?
C7B C8B . 1.521(9) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.532(9) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.520(10) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 113.38(12) ?
C2 C1 C6 . . 111.48(10) ?
C10 C1 C6 . . 110.61(10) ?
C2 C1 H1 . . 107.0 ?
C10 C1 H1 . . 107.0 ?
C6 C1 H1 . . 107.0 ?
C3 C2 C1 . . 111.84(13) ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 111.28(13) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.73(14) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.25(13) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 112.89(11) ?
C7 C6 C1 . . 111.83(10) ?
C5 C6 C1 . . 110.64(10) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.39(11) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 111.08(11) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.17(12) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.77(11) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C2B C1B C10B . . 112.1(10) ?
C2B C1B C6B . . 109.0(8) ?
C10B C1B C6B . . 109.8(8) ?
C2B C1B H1B . . 108.6 ?
C10B C1B H1B . . 108.6 ?
C6B C1B H1B . . 108.6 ?
C3B C2B C1B . . 109.0(9) ?
C3B C2B H2B1 . . 109.9 ?
C1B C2B H2B1 . . 109.9 ?
C3B C2B H2B2 . . 109.9 ?
C1B C2B H2B2 . . 109.9 ?
H2B1 C2B H2B2 . . 108.3 ?
C2B C3B C4B . . 110.5(10) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.1 ?
C5B C4B C3B . . 108.1(10) ?
C5B C4B H4B1 . . 110.1 ?
C3B C4B H4B1 . . 110.1 ?
C5B C4B H4B2 . . 110.1 ?
C3B C4B H4B2 . . 110.1 ?
H4B1 C4B H4B2 . . 108.4 ?
C4B C5B C6B . . 114.4(10) ?
C4B C5B H5B1 . . 108.7 ?
C6B C5B H5B1 . . 108.7 ?
C4B C5B H5B2 . . 108.7 ?
C6B C5B H5B2 . . 108.7 ?
H5B1 C5B H5B2 . . 107.6 ?
C7B C6B C5B . . 112.7(9) ?
C7B C6B C1B . . 109.1(8) ?
C5B C6B C1B . . 110.0(8) ?
C7B C6B H6B . . 108.3 ?
C5B C6B H6B . . 108.3 ?
C1B C6B H6B . . 108.3 ?
C8B C7B C6B . . 110.7(9) ?
C8B C7B H7B1 . . 109.5 ?
C6B C7B H7B1 . . 109.5 ?
C8B C7B H7B2 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 108.1 ?
C7B C8B C9B . . 110.0(10) ?
C7B C8B H8B1 . . 109.7 ?
C9B C8B H8B1 . . 109.7 ?
C7B C8B H8B2 . . 109.7 ?
C9B C8B H8B2 . . 109.7 ?
H8B1 C8B H8B2 . . 108.2 ?
C10B C9B C8B . . 108.5(10) ?
C10B C9B H9B1 . . 110.0 ?
C8B C9B H9B1 . . 110.0 ?
C10B C9B H9B2 . . 110.0 ?
C8B C9B H9B2 . . 110.0 ?
H9B1 C9B H9B2 . . 108.4 ?
C9B C10B C1B . . 114.4(10) ?
C9B C10B H10C . . 108.7 ?
C1B C10B H10C . . 108.7 ?
C9B C10B H10D . . 108.7 ?
C1B C10B H10D . . 108.7 ?
H10C C10B H10D . . 107.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.18(12) ?
C6 C1 C2 C3 . . . . 55.21(15) ?
C1 C2 C3 C4 . . . . -56.2(2) ?
C2 C3 C4 C5 . . . . 55.1(2) ?
C3 C4 C5 C6 . . . . -54.5(2) ?
C4 C5 C6 C7 . . . . -72.85(15) ?
C4 C5 C6 C1 . . . . 53.33(16) ?
C2 C1 C6 C7 . . . . 73.88(14) ?
C10 C1 C6 C7 . . . . -53.25(13) ?
C2 C1 C6 C5 . . . . -52.89(14) ?
C10 C1 C6 C5 . . . . 179.98(11) ?
C5 C6 C7 C8 . . . . -179.04(11) ?
C1 C6 C7 C8 . . . . 55.42(14) ?
C6 C7 C8 C9 . . . . -56.24(17) ?
C7 C8 C9 C10 . . . . 55.51(19) ?
C8 C9 C10 C1 . . . . -54.68(19) ?
C2 C1 C10 C9 . . . . -72.91(16) ?
C6 C1 C10 C9 . . . . 53.16(16) ?
C10B C1B C2B C3B . . . . -176.3(11) ?
C6B C1B C2B C3B . . . . 61.9(14) ?
C1B C2B C3B C4B . . . . -64.3(16) ?
C2B C3B C4B C5B . . . . 58.6(17) ?
C3B C4B C5B C6B . . . . -53.9(18) ?
C4B C5B C6B C7B . . . . -68.4(15) ?
C4B C5B C6B C1B . . . . 53.5(15) ?
C2B C1B C6B C7B . . . . 68.5(12) ?
C10B C1B C6B C7B . . . . -54.7(12) ?
C2B C1B C6B C5B . . . . -55.6(12) ?
C10B C1B C6B C5B . . . . -178.8(10) ?
C5B C6B C7B C8B . . . . -177.3(11) ?
C1B C6B C7B C8B . . . . 60.2(14) ?
C6B C7B C8B C9B . . . . -62.5(16) ?
C7B C8B C9B C10B . . . . 57.8(17) ?
C8B C9B C10B C1B . . . . -55.4(18) ?
C2B C1B C10B C9B . . . . -66.9(16) ?
C6B C1B C10B C9B . . . . 54.4(15) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_170K_cd_aP
_database_code_depnum_ccdc_archive 'CCDC 2305819'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_c_Dec_k180K_170K_cd_aP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.935 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2847(3)
_cell_length_b                   10.6319(3)
_cell_length_c                   11.9834(4)
_cell_angle_alpha                113.1322(9)
_cell_angle_beta                 90.0204(10)
_cell_angle_gamma                112.8539(9)
_cell_volume                     879.77(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5179
_cell_measurement_theta_min      2.7127
_cell_measurement_theta_max      25.3063
_cell_measurement_temperature    170.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      170.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10783
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2914
_reflns_number_gt                2345
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1164
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.045
_refine_ls_number_reflns         2914
_refine_ls_number_parameters     264
_refine_ls_number_restraints     50
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.2516P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.127
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.011(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.74371(18) 0.20100(16) 0.56393(12) 0.0343(4) Uani d . P D 0.929(2) A 1
H H1A 0.6346 0.133 0.5819 0.041 Uiso calc U P R 0.929(2) A 1
C C2A 0.7686(2) 0.3628(2) 0.64165(13) 0.0406(4) Uani d . P D 0.929(2) A 1
H H2A1 0.7821 0.3837 0.7301 0.049 Uiso calc U P R 0.929(2) A 1
H H2A2 0.8788 0.4339 0.6291 0.049 Uiso calc U P R 0.929(2) A 1
C C3A 0.6105(3) 0.3881(2) 0.60697(15) 0.0519(5) Uani d . P D 0.929(2) A 1
H H3A1 0.633 0.4949 0.6557 0.062 Uiso calc U P R 0.929(2) A 1
H H3A2 0.5024 0.3243 0.6273 0.062 Uiso calc U P R 0.929(2) A 1
C C4A 0.5794(3) 0.3497(2) 0.46981(15) 0.0520(5) Uani d . P D 0.929(2) A 1
H H4A1 0.4718 0.361 0.4489 0.062 Uiso calc U P R 0.929(2) A 1
H H4A2 0.6821 0.4211 0.4513 0.062 Uiso calc U P R 0.929(2) A 1
C C5A 0.5558(3) 0.18905(18) 0.39106(14) 0.0437(4) Uani d . P D 0.929(2) A 1
H H5A1 0.545 0.1707 0.3032 0.052 Uiso calc U P R 0.929(2) A 1
H H5A2 0.4437 0.1175 0.4013 0.052 Uiso calc U P R 0.929(2) A 1
C C6A 0.71010(19) 0.15826(16) 0.42468(13) 0.0353(4) Uani d . P D 0.929(2) A 1
H H6A 0.6726 0.0469 0.3807 0.042 Uiso calc U P R 0.929(2) A 1
C C7A 0.8807(3) 0.2341(2) 0.38241(14) 0.0490(5) Uani d . P D 0.929(2) A 1
H H7A1 0.8559 0.2007 0.2921 0.059 Uiso calc U P R 0.929(2) A 1
H H7A2 0.9209 0.3449 0.4229 0.059 Uiso calc U P R 0.929(2) A 1
C C8A 1.0258(3) 0.1953(3) 0.4136(2) 0.0716(8) Uani d . P D 0.929(2) A 1
H H8A1 1.1347 0.2463 0.3859 0.086 Uiso calc U P R 0.929(2) A 1
H H8A2 0.9883 0.085 0.3692 0.086 Uiso calc U P R 0.929(2) A 1
C C9A 1.0678(3) 0.2444(3) 0.55387(18) 0.0589(6) Uani d . P D 0.929(2) A 1
H H9A1 1.1598 0.2138 0.5719 0.071 Uiso calc U P R 0.929(2) A 1
H H9A2 1.1147 0.3555 0.5982 0.071 Uiso calc U P R 0.929(2) A 1
C C10A 0.8986(2) 0.1706(2) 0.59781(15) 0.0468(4) Uani d . P D 0.929(2) A 1
H H10A 0.9249 0.2084 0.6886 0.056 Uiso calc U P R 0.929(2) A 1
H H10B 0.8621 0.0602 0.5612 0.056 Uiso calc U P R 0.929(2) A 1
C C1C 0.8725(17) 0.3583(15) 0.5803(10) 0.032(5) Uiso d . P D 0.071(2) A 2
H H1C 0.993 0.4445 0.6157 0.039 Uiso calc U P R 0.071(2) A 2
C C2C 0.735(2) 0.412(2) 0.6409(15) 0.040(6) Uiso d . P D 0.071(2) A 2
H H2C1 0.7547 0.4355 0.7296 0.048 Uiso calc U P R 0.071(2) A 2
H H2C2 0.7524 0.5062 0.6342 0.048 Uiso calc U P R 0.071(2) A 2
C C3C 0.544(2) 0.297(3) 0.5836(14) 0.048(6) Uiso d . P D 0.071(2) A 2
H H3C1 0.461 0.3409 0.6216 0.057 Uiso calc U P R 0.071(2) A 2
H H3C2 0.5198 0.2072 0.5996 0.057 Uiso calc U P R 0.071(2) A 2
C C4C 0.5129(19) 0.250(3) 0.4447(14) 0.032(5) Uiso d . P D 0.071(2) A 2
H H4C1 0.3903 0.1703 0.4075 0.039 Uiso calc U P R 0.071(2) A 2
H H4C2 0.5254 0.3373 0.429 0.039 Uiso calc U P R 0.071(2) A 2
C C5C 0.6459(18) 0.1898(18) 0.3851(14) 0.026(5) Uiso d . P D 0.071(2) A 2
H H5C1 0.6233 0.1599 0.2952 0.032 Uiso calc U P R 0.071(2) A 2
H H5C2 0.629 0.099 0.3974 0.032 Uiso calc U P R 0.071(2) A 2
C C6C 0.8377(15) 0.3083(16) 0.4398(11) 0.031(4) Uiso d . P D 0.071(2) A 2
H H6C 0.8508 0.3984 0.4261 0.038 Uiso calc U P R 0.071(2) A 2
C C7C 0.968(3) 0.251(3) 0.3741(15) 0.047(7) Uiso d . P D 0.071(2) A 2
H H7C1 0.9013 0.1613 0.2959 0.056 Uiso calc U P R 0.071(2) A 2
H H7C2 1.0532 0.3296 0.3522 0.056 Uiso calc U P R 0.071(2) A 2
C C8C 1.071(2) 0.209(3) 0.4405(17) 0.017(5) Uiso d . P D 0.071(2) A 2
H H8C1 1.1955 0.2862 0.4616 0.02 Uiso calc U P R 0.071(2) A 2
H H8C2 1.0701 0.113 0.3811 0.02 Uiso calc U P R 0.071(2) A 2
C C9C 1.025(3) 0.190(3) 0.5571(17) 0.028(6) Uiso d . P D 0.071(2) A 2
H H9C1 0.9949 0.0843 0.5412 0.034 Uiso calc U P R 0.071(2) A 2
H H9C2 1.1325 0.2552 0.6226 0.034 Uiso calc U P R 0.071(2) A 2
C C10C 0.873(3) 0.228(2) 0.6048(17) 0.035(6) Uiso d . P D 0.071(2) A 2
H H10E 0.8856 0.2562 0.6946 0.042 Uiso calc U P R 0.071(2) A 2
H H10F 0.7589 0.1381 0.5636 0.042 Uiso calc U P R 0.071(2) A 2
C C1B 0.54286(19) 0.79906(16) 0.93604(12) 0.0342(4) Uani d . P D 0.929(2) B 1
H H1B 0.5019 0.8673 0.9182 0.041 Uiso calc U P R 0.929(2) B 1
C C2B 0.4054(2) 0.63716(19) 0.85836(13) 0.0400(4) Uani d . P D 0.929(2) B 1
H H2B1 0.3977 0.6163 0.77 0.048 Uiso calc U P R 0.929(2) B 1
H H2B2 0.4446 0.5659 0.8707 0.048 Uiso calc U P R 0.929(2) B 1
C C3B 0.2224(2) 0.6116(3) 0.89299(15) 0.0517(5) Uani d . P D 0.929(2) B 1
H H3B1 0.1384 0.5048 0.8441 0.062 Uiso calc U P R 0.929(2) B 1
H H3B2 0.1777 0.6754 0.8728 0.062 Uiso calc U P R 0.929(2) B 1
C C4B 0.2297(2) 0.6498(2) 1.03015(15) 0.0520(5) Uani d . P D 0.929(2) B 1
H H4B1 0.2614 0.5784 1.0486 0.062 Uiso calc U P R 0.929(2) B 1
H H4B2 0.1108 0.6384 1.0512 0.062 Uiso calc U P R 0.929(2) B 1
C C5B 0.3665(3) 0.81093(18) 1.10887(14) 0.0436(4) Uani d . P D 0.929(2) B 1
H H5B1 0.3741 0.8296 1.1968 0.052 Uiso calc U P R 0.929(2) B 1
H H5B2 0.3258 0.8823 1.0984 0.052 Uiso calc U P R 0.929(2) B 1
C C6B 0.5518(2) 0.84163(16) 1.07527(12) 0.0348(4) Uani d . P D 0.929(2) B 1
H H6B 0.6254 0.953 1.1193 0.042 Uiso calc U P R 0.929(2) B 1
C C7B 0.6465(3) 0.7659(2) 1.11747(14) 0.0493(5) Uani d . P D 0.929(2) B 1
H H7B1 0.6551 0.7992 1.2077 0.059 Uiso calc U P R 0.929(2) B 1
H H7B2 0.5761 0.6551 1.0769 0.059 Uiso calc U P R 0.929(2) B 1
C C8B 0.8305(3) 0.8046(3) 1.0862(2) 0.0711(9) Uani d . P D 0.929(2) B 1
H H8B1 0.8885 0.7536 1.114 0.085 Uiso calc U P R 0.929(2) B 1
H H8B2 0.9029 0.9148 1.1305 0.085 Uiso calc U P R 0.929(2) B 1
C C9B 0.8235(3) 0.7555(3) 0.94600(17) 0.0580(6) Uani d . P D 0.929(2) B 1
H H9B1 0.946 0.786 0.9281 0.07 Uiso calc U P R 0.929(2) B 1
H H9B2 0.7595 0.6444 0.9016 0.07 Uiso calc U P R 0.929(2) B 1
C C10B 0.7282(3) 0.8293(2) 0.90209(15) 0.0469(4) Uani d . P D 0.929(2) B 1
H H10C 0.7166 0.7914 0.8113 0.056 Uiso calc U P R 0.929(2) B 1
H H10D 0.8018 0.9397 0.9387 0.056 Uiso calc U P R 0.929(2) B 1
C C1D 0.5155(15) 0.6408(15) 0.9204(10) 0.029(4) Uiso d . P D 0.071(2) B 2
H H1D 0.553 0.5562 0.886 0.035 Uiso calc U P R 0.071(2) B 2
C C2D 0.323(2) 0.584(2) 0.8587(15) 0.047(7) Uiso d . P D 0.071(2) B 2
H H2D1 0.3195 0.5588 0.7697 0.057 Uiso calc U P R 0.071(2) B 2
H H2D2 0.2482 0.4898 0.8663 0.057 Uiso calc U P R 0.071(2) B 2
C C3D 0.245(3) 0.698(3) 0.9144(13) 0.044(6) Uiso d . P D 0.071(2) B 2
H H3D1 0.1187 0.6532 0.8755 0.052 Uiso calc U P R 0.071(2) B 2
H H3D2 0.3107 0.788 0.8991 0.052 Uiso calc U P R 0.071(2) B 2
C C4D 0.260(2) 0.744(2) 1.0533(13) 0.027(4) Uiso d . P D 0.071(2) B 2
H H4D1 0.2104 0.819 1.0904 0.033 Uiso calc U P R 0.071(2) B 2
H H4D2 0.1899 0.6542 1.0685 0.033 Uiso calc U P R 0.071(2) B 2
C C5D 0.455(2) 0.8106(17) 1.1125(13) 0.020(4) Uiso d . P D 0.071(2) B 2
H H5D1 0.4649 0.846 1.203 0.024 Uiso calc U P R 0.071(2) B 2
H H5D2 0.5245 0.8985 1.0954 0.024 Uiso calc U P R 0.071(2) B 2
C C6D 0.5300(16) 0.6923(16) 1.0612(10) 0.031(4) Uiso d . P D 0.071(2) B 2
H H6D 0.4539 0.6029 1.0762 0.037 Uiso calc U P R 0.071(2) B 2
C C7D 0.7190(19) 0.753(3) 1.1279(14) 0.039(6) Uiso d . P D 0.071(2) B 2
H H7D1 0.7413 0.8447 1.2042 0.046 Uiso calc U P R 0.071(2) B 2
H H7D2 0.7268 0.6769 1.1529 0.046 Uiso calc U P R 0.071(2) B 2
C C8D 0.860(2) 0.791(3) 1.0584(18) 0.025(6) Uiso d . P D 0.071(2) B 2
H H8D1 0.9023 0.7099 1.0338 0.029 Uiso calc U P R 0.071(2) B 2
H H8D2 0.9599 0.8843 1.1172 0.029 Uiso calc U P R 0.071(2) B 2
C C9D 0.8327(19) 0.814(2) 0.9443(16) 0.027(6) Uiso d . P D 0.071(2) B 2
H H9D1 0.9045 0.9215 0.9632 0.032 Uiso calc U P R 0.071(2) B 2
H H9D2 0.8791 0.7535 0.8783 0.032 Uiso calc U P R 0.071(2) B 2
C C10D 0.643(2) 0.772(2) 0.8956(15) 0.029(5) Uiso d . P D 0.071(2) B 2
H H10G 0.6273 0.7437 0.8058 0.035 Uiso calc U P R 0.071(2) B 2
H H10H 0.6149 0.8607 0.9361 0.035 Uiso calc U P R 0.071(2) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.528(2) ?
C1A C10A . 1.530(2) ?
C1A C6A . 1.5408(19) ?
C1A H1A . 1.0 ?
C2A C3A . 1.524(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.525(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.523(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.527(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.530(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.504(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.546(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.526(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.528(10) ?
C1C C2C . 1.529(9) ?
C1C C6C . 1.542(9) ?
C1C H1C . 1.0 ?
C2C C3C . 1.518(10) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.527(10) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.521(10) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.529(10) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.518(9) ?
C6C H6C . 1.0 ?
C7C C8C . 1.453(9) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.516(9) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.511(10) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C2B . 1.531(2) ?
C1B C10B . 1.532(2) ?
C1B C6B . 1.5410(19) ?
C1B H1B . 1.0 ?
C2B C3B . 1.521(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.525(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.527(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.529(2) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.527(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.506(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.545(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.524(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.530(10) ?
C1D C2D . 1.534(9) ?
C1D C6D . 1.545(9) ?
C1D H1D . 1.0 ?
C2D C3D . 1.520(10) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.529(10) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.526(10) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.534(10) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.521(9) ?
C6D H6D . 1.0 ?
C7D C8D . 1.455(10) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.515(9) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.505(10) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.68(13) ?
C2A C1A C6A . . 111.86(12) ?
C10A C1A C6A . . 110.75(12) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C3A C2A C1A . . 111.20(14) ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.09(13) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.29(14) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.78(13) ?
C4A C5A H5A1 . . 109.0 ?
C6A C5A H5A1 . . 109.0 ?
C4A C5A H5A2 . . 109.0 ?
C6A C5A H5A2 . . 109.0 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.35(14) ?
C5A C6A C1A . . 110.69(12) ?
C7A C6A C1A . . 111.42(12) ?
C5A C6A H6A . . 107.0 ?
C7A C6A H6A . . 107.0 ?
C1A C6A H6A . . 107.0 ?
C8A C7A C6A . . 111.08(16) ?
C8A C7A H7A1 . . 109.4 ?
C6A C7A H7A1 . . 109.4 ?
C8A C7A H7A2 . . 109.4 ?
C6A C7A H7A2 . . 109.4 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 111.15(16) ?
C7A C8A H8A1 . . 109.4 ?
C9A C8A H8A1 . . 109.4 ?
C7A C8A H8A2 . . 109.4 ?
C9A C8A H8A2 . . 109.4 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 109.55(17) ?
C10A C9A H9A1 . . 109.8 ?
C8A C9A H9A1 . . 109.8 ?
C10A C9A H9A2 . . 109.8 ?
C8A C9A H9A2 . . 109.8 ?
H9A1 C9A H9A2 . . 108.2 ?
C9A C10A C1A . . 113.32(17) ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C1A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C2C . . 111.9(11) ?
C10C C1C C6C . . 109.0(10) ?
C2C C1C C6C . . 110.9(9) ?
C10C C1C H1C . . 108.3 ?
C2C C1C H1C . . 108.3 ?
C6C C1C H1C . . 108.3 ?
C3C C2C C1C . . 113.3(11) ?
C3C C2C H2C1 . . 108.9 ?
C1C C2C H2C1 . . 108.9 ?
C3C C2C H2C2 . . 108.9 ?
C1C C2C H2C2 . . 108.9 ?
H2C1 C2C H2C2 . . 107.7 ?
C2C C3C C4C . . 110.1(11) ?
C2C C3C H3C1 . . 109.6 ?
C4C C3C H3C1 . . 109.6 ?
C2C C3C H3C2 . . 109.6 ?
C4C C3C H3C2 . . 109.6 ?
H3C1 C3C H3C2 . . 108.2 ?
C5C C4C C3C . . 110.7(11) ?
C5C C4C H4C1 . . 109.5 ?
C3C C4C H4C1 . . 109.5 ?
C5C C4C H4C2 . . 109.5 ?
C3C C4C H4C2 . . 109.5 ?
H4C1 C4C H4C2 . . 108.1 ?
C4C C5C C6C . . 111.5(10) ?
C4C C5C H5C1 . . 109.3 ?
C6C C5C H5C1 . . 109.3 ?
C4C C5C H5C2 . . 109.3 ?
C6C C5C H5C2 . . 109.3 ?
H5C1 C5C H5C2 . . 108.0 ?
C7C C6C C5C . . 110.9(11) ?
C7C C6C C1C . . 113.3(9) ?
C5C C6C C1C . . 109.6(9) ?
C7C C6C H6C . . 107.6 ?
C5C C6C H6C . . 107.6 ?
C1C C6C H6C . . 107.6 ?
C8C C7C C6C . . 117.0(10) ?
C8C C7C H7C1 . . 108.0 ?
C6C C7C H7C1 . . 108.0 ?
C8C C7C H7C2 . . 108.0 ?
C6C C7C H7C2 . . 108.0 ?
H7C1 C7C H7C2 . . 107.3 ?
C7C C8C C9C . . 122.6(10) ?
C7C C8C H8C1 . . 106.7 ?
C9C C8C H8C1 . . 106.7 ?
C7C C8C H8C2 . . 106.7 ?
C9C C8C H8C2 . . 106.7 ?
H8C1 C8C H8C2 . . 106.6 ?
C10C C9C C8C . . 115.3(10) ?
C10C C9C H9C1 . . 108.4 ?
C8C C9C H9C1 . . 108.4 ?
C10C C9C H9C2 . . 108.4 ?
C8C C9C H9C2 . . 108.4 ?
H9C1 C9C H9C2 . . 107.5 ?
C9C C10C C1C . . 110.5(10) ?
C9C C10C H10E . . 109.6 ?
C1C C10C H10E . . 109.6 ?
C9C C10C H10F . . 109.6 ?
C1C C10C H10F . . 109.6 ?
H10E C10C H10F . . 108.1 ?
C2B C1B C10B . . 112.89(13) ?
C2B C1B C6B . . 111.70(12) ?
C10B C1B C6B . . 110.81(12) ?
C2B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.55(14) ?
C3B C2B H2B1 . . 109.3 ?
C1B C2B H2B1 . . 109.3 ?
C3B C2B H2B2 . . 109.3 ?
C1B C2B H2B2 . . 109.3 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 111.10(13) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.11(14) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 112.77(13) ?
C4B C5B H5B1 . . 109.0 ?
C6B C5B H5B1 . . 109.0 ?
C4B C5B H5B2 . . 109.0 ?
C6B C5B H5B2 . . 109.0 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.37(14) ?
C7B C6B C1B . . 111.44(12) ?
C5B C6B C1B . . 110.70(12) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.06(15) ?
C8B C7B H7B1 . . 109.4 ?
C6B C7B H7B1 . . 109.4 ?
C8B C7B H7B2 . . 109.4 ?
C6B C7B H7B2 . . 109.4 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C9B . . 111.19(16) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 109.54(17) ?
C10B C9B H9B1 . . 109.8 ?
C8B C9B H9B1 . . 109.8 ?
C10B C9B H9B2 . . 109.8 ?
C8B C9B H9B2 . . 109.8 ?
H9B1 C9B H9B2 . . 108.2 ?
C9B C10B C1B . . 113.30(16) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C10D C1D C2D . . 111.5(10) ?
C10D C1D C6D . . 108.8(9) ?
C2D C1D C6D . . 110.9(9) ?
C10D C1D H1D . . 108.5 ?
C2D C1D H1D . . 108.5 ?
C6D C1D H1D . . 108.5 ?
C3D C2D C1D . . 113.0(11) ?
C3D C2D H2D1 . . 109.0 ?
C1D C2D H2D1 . . 109.0 ?
C3D C2D H2D2 . . 109.0 ?
C1D C2D H2D2 . . 109.0 ?
H2D1 C2D H2D2 . . 107.8 ?
C2D C3D C4D . . 109.4(11) ?
C2D C3D H3D1 . . 109.8 ?
C4D C3D H3D1 . . 109.8 ?
C2D C3D H3D2 . . 109.8 ?
C4D C3D H3D2 . . 109.8 ?
H3D1 C3D H3D2 . . 108.3 ?
C5D C4D C3D . . 109.5(10) ?
C5D C4D H4D1 . . 109.8 ?
C3D C4D H4D1 . . 109.8 ?
C5D C4D H4D2 . . 109.8 ?
C3D C4D H4D2 . . 109.8 ?
H4D1 C4D H4D2 . . 108.2 ?
C4D C5D C6D . . 110.4(10) ?
C4D C5D H5D1 . . 109.6 ?
C6D C5D H5D1 . . 109.6 ?
C4D C5D H5D2 . . 109.6 ?
C6D C5D H5D2 . . 109.6 ?
H5D1 C5D H5D2 . . 108.1 ?
C7D C6D C5D . . 110.9(11) ?
C7D C6D C1D . . 113.2(8) ?
C5D C6D C1D . . 108.6(9) ?
C7D C6D H6D . . 108.0 ?
C5D C6D H6D . . 108.0 ?
C1D C6D H6D . . 108.0 ?
C8D C7D C6D . . 116.1(10) ?
C8D C7D H7D1 . . 108.3 ?
C6D C7D H7D1 . . 108.3 ?
C8D C7D H7D2 . . 108.3 ?
C6D C7D H7D2 . . 108.3 ?
H7D1 C7D H7D2 . . 107.4 ?
C7D C8D C9D . . 122.7(11) ?
C7D C8D H8D1 . . 106.7 ?
C9D C8D H8D1 . . 106.7 ?
C7D C8D H8D2 . . 106.7 ?
C9D C8D H8D2 . . 106.7 ?
H8D1 C8D H8D2 . . 106.6 ?
C10D C9D C8D . . 115.4(10) ?
C10D C9D H9D1 . . 108.4 ?
C8D C9D H9D1 . . 108.4 ?
C10D C9D H9D2 . . 108.4 ?
C8D C9D H9D2 . . 108.4 ?
H9D1 C9D H9D2 . . 107.5 ?
C9D C10D C1D . . 110.3(10) ?
C9D C10D H10G . . 109.6 ?
C1D C10D H10G . . 109.6 ?
C9D C10D H10H . . 109.6 ?
C1D C10D H10H . . 109.6 ?
H10G C10D H10H . . 108.1 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -178.99(13) ?
C6A C1A C2A C3A . . . . 55.47(17) ?
C1A C2A C3A C4A . . . . -56.3(2) ?
C2A C3A C4A C5A . . . . 55.5(2) ?
C3A C4A C5A C6A . . . . -54.5(2) ?
C4A C5A C6A C7A . . . . -73.06(19) ?
C4A C5A C6A C1A . . . . 52.97(19) ?
C2A C1A C6A C5A . . . . -53.26(16) ?
C10A C1A C6A C5A . . . . -179.86(14) ?
C2A C1A C6A C7A . . . . 73.84(16) ?
C10A C1A C6A C7A . . . . -52.76(17) ?
C5A C6A C7A C8A . . . . -177.86(14) ?
C1A C6A C7A C8A . . . . 56.51(18) ?
C6A C7A C8A C9A . . . . -58.6(3) ?
C7A C8A C9A C10A . . . . 57.0(3) ?
C8A C9A C10A C1A . . . . -54.6(3) ?
C2A C1A C10A C9A . . . . -73.13(18) ?
C6A C1A C10A C9A . . . . 53.0(2) ?
C10C C1C C2C C3C . . . . -67.8(18) ?
C6C C1C C2C C3C . . . . 54.2(17) ?
C1C C2C C3C C4C . . . . -55.(2) ?
C2C C3C C4C C5C . . . . 56.(2) ?
C3C C4C C5C C6C . . . . -59.(2) ?
C4C C5C C6C C7C . . . . -176.5(13) ?
C4C C5C C6C C1C . . . . 57.7(17) ?
C10C C1C C6C C7C . . . . -55.2(15) ?
C2C C1C C6C C7C . . . . -178.8(14) ?
C10C C1C C6C C5C . . . . 69.3(14) ?
C2C C1C C6C C5C . . . . -54.3(14) ?
C5C C6C C7C C8C . . . . -107.(2) ?
C1C C6C C7C C8C . . . . 17.(2) ?
C6C C7C C8C C9C . . . . 13.(3) ?
C7C C8C C9C C10C . . . . -4.(3) ?
C8C C9C C10C C1C . . . . -34.(3) ?
C2C C1C C10C C9C . . . . -173.2(14) ?
C6C C1C C10C C9C . . . . 63.8(17) ?
C10B C1B C2B C3B . . . . -179.11(13) ?
C6B C1B C2B C3B . . . . 55.23(17) ?
C1B C2B C3B C4B . . . . -56.2(2) ?
C2B C3B C4B C5B . . . . 55.5(2) ?
C3B C4B C5B C6B . . . . -54.7(2) ?
C4B C5B C6B C7B . . . . -72.87(19) ?
C4B C5B C6B C1B . . . . 53.21(19) ?
C2B C1B C6B C7B . . . . 74.10(16) ?
C10B C1B C6B C7B . . . . -52.70(17) ?
C2B C1B C6B C5B . . . . -53.05(16) ?
C10B C1B C6B C5B . . . . -179.86(13) ?
C5B C6B C7B C8B . . . . -177.89(15) ?
C1B C6B C7B C8B . . . . 56.42(19) ?
C6B C7B C8B C9B . . . . -58.7(3) ?
C7B C8B C9B C10B . . . . 57.0(3) ?
C8B C9B C10B C1B . . . . -54.5(3) ?
C2B C1B C10B C9B . . . . -73.21(19) ?
C6B C1B C10B C9B . . . . 52.93(19) ?
C10D C1D C2D C3D . . . . -66.9(18) ?
C6D C1D C2D C3D . . . . 54.5(17) ?
C1D C2D C3D C4D . . . . -56.(2) ?
C2D C3D C4D C5D . . . . 58.8(19) ?
C3D C4D C5D C6D . . . . -62.7(18) ?
C4D C5D C6D C7D . . . . -174.8(12) ?
C4D C5D C6D C1D . . . . 60.2(15) ?
C10D C1D C6D C7D . . . . -55.9(14) ?
C2D C1D C6D C7D . . . . -178.9(13) ?
C10D C1D C6D C5D . . . . 67.8(13) ?
C2D C1D C6D C5D . . . . -55.2(14) ?
C5D C6D C7D C8D . . . . -107.(2) ?
C1D C6D C7D C8D . . . . 15.(2) ?
C6D C7D C8D C9D . . . . 18.(3) ?
C7D C8D C9D C10D . . . . -9.(3) ?
C8D C9D C10D C1D . . . . -32.(3) ?
C2D C1D C10D C9D . . . . -173.3(14) ?
C6D C1D C10D C9D . . . . 64.1(16) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_170K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305821'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_c_Dec_k180K_170K_hu_aP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2852(3)
_cell_length_b                   10.6314(3)
_cell_length_c                   11.9844(4)
_cell_angle_alpha                113.1411(9)
_cell_angle_beta                 90.0216(10)
_cell_angle_gamma                112.8556(9)
_cell_volume                     879.77(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5155
_cell_measurement_theta_min      2.7126
_cell_measurement_theta_max      25.2419
_cell_measurement_temperature    170.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      170.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10842
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2916
_reflns_number_gt                2360
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1194
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_number_reflns         2916
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.2002P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.74377(18) 0.20104(15) 0.56406(12) 0.0332(4) Uani d . P . 0.924(3) A 1
H H1A 0.6347 0.1331 0.582 0.04 Uiso calc U P R 0.924(3) A 1
C C2A 0.7690(2) 0.3628(2) 0.64174(13) 0.0394(4) Uani d . P . 0.924(3) A 1
H H2A1 0.8792 0.4338 0.6291 0.047 Uiso calc U P R 0.924(3) A 1
H H2A2 0.7825 0.3837 0.7302 0.047 Uiso calc U P R 0.924(3) A 1
C C3A 0.6105(3) 0.3883(3) 0.60687(15) 0.0507(5) Uani d . P . 0.924(3) A 1
H H3A1 0.5022 0.3244 0.6271 0.061 Uiso calc U P R 0.924(3) A 1
H H3A2 0.6329 0.4951 0.6557 0.061 Uiso calc U P R 0.924(3) A 1
C C4A 0.5797(3) 0.3499(2) 0.46985(14) 0.0509(5) Uani d . P . 0.924(3) A 1
H H4A1 0.6827 0.4213 0.4515 0.061 Uiso calc U P R 0.924(3) A 1
H H4A2 0.4723 0.3615 0.4488 0.061 Uiso calc U P R 0.924(3) A 1
C C5A 0.5556(3) 0.18901(18) 0.39095(14) 0.0425(4) Uani d . P . 0.924(3) A 1
H H5A1 0.5448 0.1706 0.3031 0.051 Uiso calc U P R 0.924(3) A 1
H H5A2 0.4435 0.1175 0.4012 0.051 Uiso calc U P R 0.924(3) A 1
C C6A 0.71041(19) 0.15822(15) 0.42477(12) 0.0342(4) Uani d . P . 0.924(3) A 1
H H6A 0.6732 0.0469 0.3807 0.041 Uiso calc U P R 0.924(3) A 1
C C7A 0.8805(3) 0.23437(19) 0.38252(14) 0.0474(5) Uani d . P . 0.924(3) A 1
H H7A1 0.8554 0.2016 0.2924 0.057 Uiso calc U P R 0.924(3) A 1
H H7A2 0.9209 0.3452 0.4236 0.057 Uiso calc U P R 0.924(3) A 1
C C8A 1.0268(4) 0.1946(4) 0.4131(3) 0.0715(10) Uani d . P . 0.924(3) A 1
H H8A1 1.1356 0.2453 0.3851 0.086 Uiso calc U P R 0.924(3) A 1
H H8A2 0.9888 0.0843 0.3689 0.086 Uiso calc U P R 0.924(3) A 1
C C9A 1.0687(3) 0.2443(3) 0.5535(2) 0.0588(7) Uani d . P . 0.924(3) A 1
H H9A1 1.1607 0.214 0.5719 0.071 Uiso calc U P R 0.924(3) A 1
H H9A2 1.1155 0.3555 0.5976 0.071 Uiso calc U P R 0.924(3) A 1
C C10A 0.8987(2) 0.1705(2) 0.59771(15) 0.0458(4) Uani d . P . 0.924(3) A 1
H H10A 0.862 0.0601 0.561 0.055 Uiso calc U P R 0.924(3) A 1
H H10B 0.9251 0.2083 0.6885 0.055 Uiso calc U P R 0.924(3) A 1
C C1C 0.878(2) 0.356(2) 0.5811(16) 0.039(5) Uiso d . P . 0.076(3) A 2
H H1C 0.9966 0.4441 0.6182 0.047 Uiso calc U P R 0.076(3) A 2
C C2C 0.726(4) 0.401(3) 0.635(2) 0.040(6) Uiso d . P . 0.076(3) A 2
H H2C1 0.7439 0.4257 0.724 0.047 Uiso calc U P R 0.076(3) A 2
H H2C2 0.744 0.4948 0.628 0.047 Uiso calc U P R 0.076(3) A 2
C C3C 0.547(3) 0.300(3) 0.586(2) 0.054(6) Uiso d . P . 0.076(3) A 2
H H3C1 0.4684 0.3492 0.625 0.065 Uiso calc U P R 0.076(3) A 2
H H3C2 0.5173 0.2096 0.6014 0.065 Uiso calc U P R 0.076(3) A 2
C C4C 0.519(3) 0.255(3) 0.4456(19) 0.036(4) Uiso d . P . 0.076(3) A 2
H H4C1 0.3955 0.1796 0.4067 0.043 Uiso calc U P R 0.076(3) A 2
H H4C2 0.5393 0.3452 0.4308 0.043 Uiso calc U P R 0.076(3) A 2
C C5C 0.649(3) 0.191(2) 0.3895(17) 0.028(4) Uiso d . P . 0.076(3) A 2
H H5C1 0.6327 0.1039 0.4081 0.034 Uiso calc U P R 0.076(3) A 2
H H5C2 0.6256 0.1537 0.2987 0.034 Uiso calc U P R 0.076(3) A 2
C C6C 0.835(2) 0.308(2) 0.4402(17) 0.040(5) Uiso d . P . 0.076(3) A 2
H H6C 0.8514 0.3974 0.4249 0.047 Uiso calc U P R 0.076(3) A 2
C C7C 0.970(4) 0.243(3) 0.380(2) 0.040(6) Uiso d . P . 0.076(3) A 2
H H7C1 0.9045 0.1507 0.3037 0.048 Uiso calc U P R 0.076(3) A 2
H H7C2 1.0587 0.3178 0.3559 0.048 Uiso calc U P R 0.076(3) A 2
C C8C 1.053(3) 0.212(3) 0.444(2) 0.017(5) Uiso d . P . 0.076(3) A 2
H H8C1 1.179 0.2852 0.4611 0.02 Uiso calc U P R 0.076(3) A 2
H H8C2 1.0493 0.1124 0.3884 0.02 Uiso calc U P R 0.076(3) A 2
C C9C 1.022(3) 0.202(3) 0.560(2) 0.024(5) Uiso d . P . 0.076(3) A 2
H H9C1 1.0039 0.0998 0.5503 0.029 Uiso calc U P R 0.076(3) A 2
H H9C2 1.1302 0.2756 0.6237 0.029 Uiso calc U P R 0.076(3) A 2
C C10C 0.876(3) 0.228(3) 0.604(2) 0.044(6) Uiso d . P . 0.076(3) A 2
H H10E 0.8861 0.2531 0.6929 0.053 Uiso calc U P R 0.076(3) A 2
H H10F 0.7642 0.1367 0.5594 0.053 Uiso calc U P R 0.076(3) A 2
C C1B 0.54313(18) 0.79921(15) 0.93612(12) 0.0334(4) Uani d . P . 0.926(3) B 1
H H1B 0.502 0.8674 0.9183 0.04 Uiso calc U P R 0.926(3) B 1
C C2B 0.4058(3) 0.6371(2) 0.85821(13) 0.0394(4) Uani d . P . 0.926(3) B 1
H H2B1 0.3982 0.6163 0.7698 0.047 Uiso calc U P R 0.926(3) B 1
H H2B2 0.4449 0.5659 0.8705 0.047 Uiso calc U P R 0.926(3) B 1
C C3B 0.2225(2) 0.6119(3) 0.89308(15) 0.0508(5) Uani d . P . 0.926(3) B 1
H H3B1 0.1781 0.6759 0.873 0.061 Uiso calc U P R 0.926(3) B 1
H H3B2 0.1382 0.5051 0.8441 0.061 Uiso calc U P R 0.926(3) B 1
C C4B 0.2296(2) 0.6498(2) 1.03010(14) 0.0510(5) Uani d . P . 0.926(3) B 1
H H4B1 0.2609 0.5782 1.0484 0.061 Uiso calc U P R 0.926(3) B 1
H H4B2 0.1108 0.6387 1.0511 0.061 Uiso calc U P R 0.926(3) B 1
C C5B 0.3671(3) 0.81110(18) 1.10910(14) 0.0425(4) Uani d . P . 0.926(3) B 1
H H5B1 0.3264 0.8828 1.099 0.051 Uiso calc U P R 0.926(3) B 1
H H5B2 0.3749 0.8295 1.197 0.051 Uiso calc U P R 0.926(3) B 1
C C6B 0.55193(19) 0.84176(15) 1.07529(12) 0.0342(4) Uani d . P . 0.926(3) B 1
H H6B 0.6256 0.9531 1.1194 0.041 Uiso calc U P R 0.926(3) B 1
C C7B 0.6464(3) 0.7658(2) 1.11775(14) 0.0480(5) Uani d . P . 0.926(3) B 1
H H7B1 0.6545 0.7989 1.208 0.058 Uiso calc U P R 0.926(3) B 1
H H7B2 0.5763 0.655 1.0769 0.058 Uiso calc U P R 0.926(3) B 1
C C8B 0.8321(5) 0.8056(4) 1.0866(3) 0.0742(12) Uani d . P . 0.926(3) B 1
H H8B1 0.8906 0.755 1.1146 0.089 Uiso calc U P R 0.926(3) B 1
H H8B2 0.9041 0.9159 1.1308 0.089 Uiso calc U P R 0.926(3) B 1
C C9B 0.8245(3) 0.7560(3) 0.94628(18) 0.0584(6) Uani d . P . 0.926(3) B 1
H H9B1 0.9468 0.7865 0.9281 0.07 Uiso calc U P R 0.926(3) B 1
H H9B2 0.7605 0.6448 0.9022 0.07 Uiso calc U P R 0.926(3) B 1
C C10B 0.7283(3) 0.8296(2) 0.90216(15) 0.0459(4) Uani d . P . 0.926(3) B 1
H H10C 0.7166 0.7915 0.8114 0.055 Uiso calc U P R 0.926(3) B 1
H H10D 0.8017 0.9399 0.9386 0.055 Uiso calc U P R 0.926(3) B 1
C C1D 0.520(2) 0.643(2) 0.9187(16) 0.035(5) Uiso d . P . 0.074(3) B 2
H H1D 0.5535 0.5565 0.8818 0.042 Uiso calc U P R 0.074(3) B 2
C C2D 0.324(4) 0.593(3) 0.864(2) 0.041(6) Uiso d . P . 0.074(3) B 2
H H2D1 0.3154 0.5634 0.7738 0.05 Uiso calc U P R 0.074(3) B 2
H H2D2 0.2493 0.5015 0.8748 0.05 Uiso calc U P R 0.074(3) B 2
C C3D 0.249(3) 0.702(3) 0.914(2) 0.051(6) Uiso d . P . 0.074(3) B 2
H H3D1 0.1226 0.6573 0.8744 0.061 Uiso calc U P R 0.074(3) B 2
H H3D2 0.3158 0.7927 0.9 0.061 Uiso calc U P R 0.074(3) B 2
C C4D 0.265(3) 0.742(3) 1.0549(18) 0.028(4) Uiso d . P . 0.074(3) B 2
H H4D1 0.2131 0.8151 1.0948 0.034 Uiso calc U P R 0.074(3) B 2
H H4D2 0.1979 0.6502 1.0672 0.034 Uiso calc U P R 0.074(3) B 2
C C5D 0.458(3) 0.810(2) 1.1129(17) 0.027(4) Uiso d . P . 0.074(3) B 2
H H5D1 0.5282 0.8964 1.0937 0.032 Uiso calc U P R 0.074(3) B 2
H H5D2 0.4706 0.8477 1.2037 0.032 Uiso calc U P R 0.074(3) B 2
C C6D 0.527(3) 0.690(2) 1.0621(17) 0.037(5) Uiso d . P . 0.074(3) B 2
H H6D 0.4556 0.6013 1.0786 0.044 Uiso calc U P R 0.074(3) B 2
C C7D 0.729(3) 0.758(3) 1.119(2) 0.037(6) Uiso d . P . 0.074(3) B 2
H H7D1 0.7531 0.8498 1.1954 0.044 Uiso calc U P R 0.074(3) B 2
H H7D2 0.7445 0.6846 1.1435 0.044 Uiso calc U P R 0.074(3) B 2
C C8D 0.843(4) 0.792(3) 1.063(3) 0.015(5) Uiso d . P . 0.074(3) B 2
H H8D1 0.8977 0.7204 1.0481 0.018 Uiso calc U P R 0.074(3) B 2
H H8D2 0.9338 0.8921 1.1208 0.018 Uiso calc U P R 0.074(3) B 2
C C9D 0.818(3) 0.802(3) 0.939(2) 0.024(5) Uiso d . P . 0.074(3) B 2
H H9D1 0.8994 0.9042 0.9486 0.029 Uiso calc U P R 0.074(3) B 2
H H9D2 0.8535 0.7289 0.8753 0.029 Uiso calc U P R 0.074(3) B 2
C C10D 0.645(3) 0.773(2) 0.8963(18) 0.033(5) Uiso d . P . 0.074(3) B 2
H H10G 0.6287 0.7482 0.8072 0.039 Uiso calc U P R 0.074(3) B 2
H H10H 0.6223 0.8634 0.941 0.039 Uiso calc U P R 0.074(3) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.526(2) ?
C1A C10A . 1.531(2) ?
C1A C6A . 1.5409(18) ?
C1A H1A . 1.0 ?
C2A C3A . 1.529(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.523(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.524(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.532(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.528(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.517(4) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.546(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.533(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.48(3) ?
C1C C6C . 1.56(2) ?
C1C C2C . 1.57(3) ?
C1C H1C . 1.0 ?
C2C C3C . 1.40(3) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.55(3) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.52(3) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.49(3) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.56(3) ?
C6C H6C . 1.0 ?
C7C C8C . 1.25(3) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.45(3) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.40(3) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.531(2) ?
C1B C2B . 1.532(2) ?
C1B C6B . 1.5404(18) ?
C1B H1B . 1.0 ?
C2B C3B . 1.525(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.524(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.529(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.527(2) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.529(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.518(4) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.546(4) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.528(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.50(3) ?
C1D C2D . 1.55(3) ?
C1D C6D . 1.58(2) ?
C1D H1D . 1.0 ?
C2D C3D . 1.45(3) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.56(3) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.51(3) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.51(3) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.57(3) ?
C6D H6D . 1.0 ?
C7D C8D . 1.17(4) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.56(4) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.39(3) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.66(14) ?
C2A C1A C6A . . 111.92(12) ?
C10A C1A C6A . . 110.56(12) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C1A C2A C3A . . 111.12(14) ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C4A C3A C2A . . 111.03(13) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 111.32(14) ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.64(13) ?
C4A C5A H5A1 . . 109.1 ?
C6A C5A H5A1 . . 109.1 ?
C4A C5A H5A2 . . 109.1 ?
C6A C5A H5A2 . . 109.1 ?
H5A1 C5A H5A2 . . 107.8 ?
C7A C6A C5A . . 113.12(15) ?
C7A C6A C1A . . 111.54(12) ?
C5A C6A C1A . . 110.64(12) ?
C7A C6A H6A . . 107.1 ?
C5A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 110.99(18) ?
C8A C7A H7A1 . . 109.4 ?
C6A C7A H7A1 . . 109.4 ?
C8A C7A H7A2 . . 109.4 ?
C6A C7A H7A2 . . 109.4 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 110.6(2) ?
C7A C8A H8A1 . . 109.5 ?
C9A C8A H8A1 . . 109.5 ?
C7A C8A H8A2 . . 109.5 ?
C9A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 108.1 ?
C10A C9A C8A . . 109.54(19) ?
C10A C9A H9A1 . . 109.8 ?
C8A C9A H9A1 . . 109.8 ?
C10A C9A H9A2 . . 109.8 ?
C8A C9A H9A2 . . 109.8 ?
H9A1 C9A H9A2 . . 108.2 ?
C1A C10A C9A . . 113.45(17) ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10B . . 108.9 ?
C9A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C6C . . 110.3(16) ?
C10C C1C C2C . . 110.9(17) ?
C6C C1C C2C . . 104.8(15) ?
C10C C1C H1C . . 110.3 ?
C6C C1C H1C . . 110.3 ?
C2C C1C H1C . . 110.3 ?
C3C C2C C1C . . 121.(2) ?
C3C C2C H2C1 . . 107.2 ?
C1C C2C H2C1 . . 107.2 ?
C3C C2C H2C2 . . 107.2 ?
C1C C2C H2C2 . . 107.2 ?
H2C1 C2C H2C2 . . 106.8 ?
C2C C3C C4C . . 107.4(19) ?
C2C C3C H3C1 . . 110.2 ?
C4C C3C H3C1 . . 110.2 ?
C2C C3C H3C2 . . 110.2 ?
C4C C3C H3C2 . . 110.2 ?
H3C1 C3C H3C2 . . 108.5 ?
C5C C4C C3C . . 109.2(16) ?
C5C C4C H4C1 . . 109.8 ?
C3C C4C H4C1 . . 109.8 ?
C5C C4C H4C2 . . 109.8 ?
C3C C4C H4C2 . . 109.8 ?
H4C1 C4C H4C2 . . 108.3 ?
C6C C5C C4C . . 110.2(16) ?
C6C C5C H5C1 . . 109.6 ?
C4C C5C H5C1 . . 109.6 ?
C6C C5C H5C2 . . 109.6 ?
C4C C5C H5C2 . . 109.6 ?
H5C1 C5C H5C2 . . 108.1 ?
C5C C6C C1C . . 109.7(15) ?
C5C C6C C7C . . 110.6(17) ?
C1C C6C C7C . . 106.6(15) ?
C5C C6C H6C . . 109.9 ?
C1C C6C H6C . . 109.9 ?
C7C C6C H6C . . 109.9 ?
C8C C7C C6C . . 117.(2) ?
C8C C7C H7C1 . . 108.0 ?
C6C C7C H7C1 . . 108.0 ?
C8C C7C H7C2 . . 108.0 ?
C6C C7C H7C2 . . 108.0 ?
H7C1 C7C H7C2 . . 107.3 ?
C7C C8C C9C . . 129.(3) ?
C7C C8C H8C1 . . 105.1 ?
C9C C8C H8C1 . . 105.1 ?
C7C C8C H8C2 . . 105.1 ?
C9C C8C H8C2 . . 105.1 ?
H8C1 C8C H8C2 . . 105.9 ?
C10C C9C C8C . . 115.(2) ?
C10C C9C H9C1 . . 108.5 ?
C8C C9C H9C1 . . 108.5 ?
C10C C9C H9C2 . . 108.5 ?
C8C C9C H9C2 . . 108.5 ?
H9C1 C9C H9C2 . . 107.5 ?
C9C C10C C1C . . 107.1(19) ?
C9C C10C H10E . . 110.3 ?
C1C C10C H10E . . 110.3 ?
C9C C10C H10F . . 110.3 ?
C1C C10C H10F . . 110.3 ?
H10E C10C H10F . . 108.6 ?
C10B C1B C2B . . 112.82(13) ?
C10B C1B C6B . . 110.86(11) ?
C2B C1B C6B . . 111.76(12) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.33(13) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C4B C3B C2B . . 111.19(13) ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.09(14) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.85(13) ?
C6B C5B H5B1 . . 109.0 ?
C4B C5B H5B1 . . 109.0 ?
C6B C5B H5B2 . . 109.0 ?
C4B C5B H5B2 . . 109.0 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.12(14) ?
C5B C6B C1B . . 110.86(12) ?
C7B C6B C1B . . 111.53(12) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 110.8(2) ?
C8B C7B H7B1 . . 109.5 ?
C6B C7B H7B1 . . 109.5 ?
C8B C7B H7B2 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 108.1 ?
C7B C8B C9B . . 110.9(2) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.1 ?
C10B C9B C8B . . 109.5(2) ?
C10B C9B H9B1 . . 109.8 ?
C8B C9B H9B1 . . 109.8 ?
C10B C9B H9B2 . . 109.8 ?
C8B C9B H9B2 . . 109.8 ?
H9B1 C9B H9B2 . . 108.2 ?
C9B C10B C1B . . 113.40(16) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C10D C1D C2D . . 111.7(17) ?
C10D C1D C6D . . 110.3(15) ?
C2D C1D C6D . . 106.0(15) ?
C10D C1D H1D . . 109.6 ?
C2D C1D H1D . . 109.6 ?
C6D C1D H1D . . 109.6 ?
C3D C2D C1D . . 117.(2) ?
C3D C2D H2D1 . . 108.0 ?
C1D C2D H2D1 . . 108.0 ?
C3D C2D H2D2 . . 108.0 ?
C1D C2D H2D2 . . 108.0 ?
H2D1 C2D H2D2 . . 107.3 ?
C2D C3D C4D . . 105.5(19) ?
C2D C3D H3D1 . . 110.6 ?
C4D C3D H3D1 . . 110.6 ?
C2D C3D H3D2 . . 110.6 ?
C4D C3D H3D2 . . 110.6 ?
H3D1 C3D H3D2 . . 108.8 ?
C5D C4D C3D . . 109.7(15) ?
C5D C4D H4D1 . . 109.7 ?
C3D C4D H4D1 . . 109.7 ?
C5D C4D H4D2 . . 109.7 ?
C3D C4D H4D2 . . 109.7 ?
H4D1 C4D H4D2 . . 108.2 ?
C6D C5D C4D . . 108.5(16) ?
C6D C5D H5D1 . . 110.0 ?
C4D C5D H5D1 . . 110.0 ?
C6D C5D H5D2 . . 110.0 ?
C4D C5D H5D2 . . 110.0 ?
H5D1 C5D H5D2 . . 108.4 ?
C5D C6D C7D . . 109.8(17) ?
C5D C6D C1D . . 108.5(15) ?
C7D C6D C1D . . 105.4(15) ?
C5D C6D H6D . . 111.0 ?
C7D C6D H6D . . 111.0 ?
C1D C6D H6D . . 111.0 ?
C8D C7D C6D . . 122.(2) ?
C8D C7D H7D1 . . 106.8 ?
C6D C7D H7D1 . . 106.8 ?
C8D C7D H7D2 . . 106.8 ?
C6D C7D H7D2 . . 106.8 ?
H7D1 C7D H7D2 . . 106.6 ?
C7D C8D C9D . . 126.(3) ?
C7D C8D H8D1 . . 105.9 ?
C9D C8D H8D1 . . 105.9 ?
C7D C8D H8D2 . . 105.9 ?
C9D C8D H8D2 . . 105.9 ?
H8D1 C8D H8D2 . . 106.2 ?
C10D C9D C8D . . 114.(2) ?
C10D C9D H9D1 . . 108.7 ?
C8D C9D H9D1 . . 108.7 ?
C10D C9D H9D2 . . 108.7 ?
C8D C9D H9D2 . . 108.7 ?
H9D1 C9D H9D2 . . 107.6 ?
C9D C10D C1D . . 107.8(16) ?
C9D C10D H10G . . 110.1 ?
C1D C10D H10G . . 110.1 ?
C9D C10D H10H . . 110.1 ?
C1D C10D H10H . . 110.1 ?
H10G C10D H10H . . 108.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.11(14) ?
C6A C1A C2A C3A . . . . 55.57(17) ?
C1A C2A C3A C4A . . . . -56.4(2) ?
C2A C3A C4A C5A . . . . 55.7(2) ?
C3A C4A C5A C6A . . . . -54.7(2) ?
C4A C5A C6A C7A . . . . -72.95(19) ?
C4A C5A C6A C1A . . . . 53.02(19) ?
C2A C1A C6A C7A . . . . 73.43(17) ?
C10A C1A C6A C7A . . . . -53.05(18) ?
C2A C1A C6A C5A . . . . -53.42(16) ?
C10A C1A C6A C5A . . . . -179.90(14) ?
C5A C6A C7A C8A . . . . -177.43(15) ?
C1A C6A C7A C8A . . . . 57.08(19) ?
C6A C7A C8A C9A . . . . -59.0(3) ?
C7A C8A C9A C10A . . . . 57.1(3) ?
C2A C1A C10A C9A . . . . -73.08(19) ?
C6A C1A C10A C9A . . . . 53.0(2) ?
C8A C9A C10A C1A . . . . -54.9(3) ?
C10C C1C C2C C3C . . . . -65.(3) ?
C6C C1C C2C C3C . . . . 54.(3) ?
C1C C2C C3C C4C . . . . -55.(3) ?
C2C C3C C4C C5C . . . . 56.(3) ?
C3C C4C C5C C6C . . . . -64.(2) ?
C4C C5C C6C C1C . . . . 64.(2) ?
C4C C5C C6C C7C . . . . -178.4(17) ?
C10C C1C C6C C5C . . . . 66.(2) ?
C2C C1C C6C C5C . . . . -53.(2) ?
C10C C1C C6C C7C . . . . -54.(2) ?
C2C C1C C6C C7C . . . . -173.3(17) ?
C5C C6C C7C C8C . . . . -104.(2) ?
C1C C6C C7C C8C . . . . 15.(3) ?
C6C C7C C8C C9C . . . . 12.(4) ?
C7C C8C C9C C10C . . . . 2.(4) ?
C8C C9C C10C C1C . . . . -41.(3) ?
C6C C1C C10C C9C . . . . 68.(2) ?
C2C C1C C10C C9C . . . . -176.3(19) ?
C10B C1B C2B C3B . . . . -179.03(14) ?
C6B C1B C2B C3B . . . . 55.24(16) ?
C1B C2B C3B C4B . . . . -56.3(2) ?
C2B C3B C4B C5B . . . . 55.5(2) ?
C3B C4B C5B C6B . . . . -54.5(2) ?
C4B C5B C6B C7B . . . . -73.16(19) ?
C4B C5B C6B C1B . . . . 52.97(19) ?
C10B C1B C6B C5B . . . . -179.86(13) ?
C2B C1B C6B C5B . . . . -53.06(16) ?
C10B C1B C6B C7B . . . . -52.85(17) ?
C2B C1B C6B C7B . . . . 73.94(17) ?
C5B C6B C7B C8B . . . . -177.56(17) ?
C1B C6B C7B C8B . . . . 56.7(2) ?
C6B C7B C8B C9B . . . . -58.9(3) ?
C7B C8B C9B C10B . . . . 57.1(4) ?
C8B C9B C10B C1B . . . . -54.6(3) ?
C2B C1B C10B C9B . . . . -73.36(19) ?
C6B C1B C10B C9B . . . . 52.84(19) ?
C10D C1D C2D C3D . . . . -63.(3) ?
C6D C1D C2D C3D . . . . 57.(3) ?
C1D C2D C3D C4D . . . . -58.(3) ?
C2D C3D C4D C5D . . . . 61.(3) ?
C3D C4D C5D C6D . . . . -67.(2) ?
C4D C5D C6D C7D . . . . 178.9(16) ?
C4D C5D C6D C1D . . . . 64.(2) ?
C10D C1D C6D C5D . . . . 65.(2) ?
C2D C1D C6D C5D . . . . -56.(2) ?
C10D C1D C6D C7D . . . . -52.6(19) ?
C2D C1D C6D C7D . . . . -173.7(17) ?
C5D C6D C7D C8D . . . . -102.(3) ?
C1D C6D C7D C8D . . . . 14.(3) ?
C6D C7D C8D C9D . . . . 11.(4) ?
C7D C8D C9D C10D . . . . 3.(4) ?
C8D C9D C10D C1D . . . . -41.(3) ?
C2D C1D C10D C9D . . . . -174.8(18) ?
C6D C1D C10D C9D . . . . 68.(2) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_180K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305825'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_c_Dec_k180K_180K_hu_aP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.937 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2862(3)
_cell_length_b                   10.6476(3)
_cell_length_c                   11.9806(4)
_cell_angle_alpha                112.9610(9)
_cell_angle_beta                 90.0220(10)
_cell_angle_gamma                112.8190(10)
_cell_volume                     882.66(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4826
_cell_measurement_theta_min      2.7106
_cell_measurement_theta_max      25.2374
_cell_measurement_temperature    180.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      180.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10850
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2922
_reflns_number_gt                2315
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1286
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         2922
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+0.2063P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.134
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7431(2) 0.20167(17) 0.56465(13) 0.0370(4) Uani d . P . 0.894(3) A 1
H H1A 0.6349 0.1338 0.5834 0.044 Uiso calc U P R 0.894(3) A 1
C C2A 0.7672(3) 0.3625(2) 0.64164(14) 0.0442(5) Uani d . P . 0.894(3) A 1
H H2A1 0.7815 0.3836 0.7301 0.053 Uiso calc U P R 0.894(3) A 1
H H2A2 0.8767 0.4334 0.6284 0.053 Uiso calc U P R 0.894(3) A 1
C C3A 0.6084(3) 0.3875(3) 0.60750(16) 0.0552(5) Uani d . P . 0.894(3) A 1
H H3A1 0.6307 0.494 0.6558 0.066 Uiso calc U P R 0.894(3) A 1
H H3A2 0.5009 0.3241 0.6286 0.066 Uiso calc U P R 0.894(3) A 1
C C4A 0.5758(3) 0.3485(3) 0.47022(16) 0.0550(5) Uani d . P . 0.894(3) A 1
H H4A1 0.4677 0.3594 0.4496 0.066 Uiso calc U P R 0.894(3) A 1
H H4A2 0.6777 0.4196 0.4509 0.066 Uiso calc U P R 0.894(3) A 1
C C5A 0.5525(3) 0.1882(2) 0.39217(16) 0.0469(5) Uani d . P . 0.894(3) A 1
H H5A1 0.5404 0.1693 0.3042 0.056 Uiso calc U P R 0.894(3) A 1
H H5A2 0.4413 0.117 0.4034 0.056 Uiso calc U P R 0.894(3) A 1
C C6A 0.7080(2) 0.15822(17) 0.42527(13) 0.0383(4) Uani d . P . 0.894(3) A 1
H H6A 0.6713 0.0473 0.3818 0.046 Uiso calc U P R 0.894(3) A 1
C C7A 0.8768(3) 0.2341(2) 0.38200(16) 0.0525(5) Uani d . P . 0.894(3) A 1
H H7A1 0.851 0.2018 0.292 0.063 Uiso calc U P R 0.894(3) A 1
H H7A2 0.9178 0.3446 0.4232 0.063 Uiso calc U P R 0.894(3) A 1
C C8A 1.0216(5) 0.1927(5) 0.4117(3) 0.0855(14) Uani d . P . 0.894(3) A 1
H H8A1 1.1293 0.2403 0.3813 0.103 Uiso calc U P R 0.894(3) A 1
H H8A2 0.9811 0.0823 0.3694 0.103 Uiso calc U P R 0.894(3) A 1
C C9A 1.0678(3) 0.2456(4) 0.5527(2) 0.0645(7) Uani d . P . 0.894(3) A 1
H H9A1 1.1609 0.2163 0.5711 0.077 Uiso calc U P R 0.894(3) A 1
H H9A2 1.1137 0.3565 0.5954 0.077 Uiso calc U P R 0.894(3) A 1
C C10A 0.8990(3) 0.1720(3) 0.59785(16) 0.0500(5) Uani d . P . 0.894(3) A 1
H H10A 0.8629 0.0621 0.5617 0.06 Uiso calc U P R 0.894(3) A 1
H H10B 0.9261 0.2101 0.6885 0.06 Uiso calc U P R 0.894(3) A 1
C C1C 0.8785(16) 0.3566(14) 0.5806(11) 0.037(3) Uiso d . P . 0.106(3) A 2
H H1C 0.998 0.4437 0.6151 0.044 Uiso calc U P R 0.106(3) A 2
C C2C 0.735(3) 0.407(2) 0.6376(16) 0.043(5) Uiso d . P . 0.106(3) A 2
H H2C1 0.7558 0.4337 0.7269 0.051 Uiso calc U P R 0.106(3) A 2
H H2C2 0.7533 0.5006 0.6292 0.051 Uiso calc U P R 0.106(3) A 2
C C3C 0.546(2) 0.300(2) 0.5869(16) 0.056(5) Uiso d . P . 0.106(3) A 2
H H3C1 0.4672 0.3476 0.6265 0.067 Uiso calc U P R 0.106(3) A 2
H H3C2 0.5194 0.2099 0.6023 0.067 Uiso calc U P R 0.106(3) A 2
C C4C 0.517(2) 0.256(2) 0.4468(15) 0.040(4) Uiso d . P . 0.106(3) A 2
H H4C1 0.3941 0.1788 0.4086 0.048 Uiso calc U P R 0.106(3) A 2
H H4C2 0.5334 0.3451 0.4323 0.048 Uiso calc U P R 0.106(3) A 2
C C5C 0.648(2) 0.1944(17) 0.3881(14) 0.035(4) Uiso d . P . 0.106(3) A 2
H H5C1 0.6299 0.1043 0.4018 0.042 Uiso calc U P R 0.106(3) A 2
H H5C2 0.625 0.1632 0.2981 0.042 Uiso calc U P R 0.106(3) A 2
C C6C 0.8353(17) 0.3068(17) 0.4392(13) 0.040(3) Uiso d . P . 0.106(3) A 2
H H6C 0.8534 0.397 0.4242 0.047 Uiso calc U P R 0.106(3) A 2
C C7C 0.964(3) 0.243(2) 0.3780(18) 0.047(5) Uiso d . P . 0.106(3) A 2
H H7C1 0.8948 0.1507 0.3026 0.057 Uiso calc U P R 0.106(3) A 2
H H7C2 1.0484 0.3164 0.3507 0.057 Uiso calc U P R 0.106(3) A 2
C C8C 1.053(3) 0.211(2) 0.435(2) 0.024(4) Uiso d . P . 0.106(3) A 2
H H8C1 1.1771 0.2865 0.4506 0.029 Uiso calc U P R 0.106(3) A 2
H H8C2 1.0498 0.1137 0.3765 0.029 Uiso calc U P R 0.106(3) A 2
C C9C 1.024(3) 0.197(2) 0.5574(17) 0.031(4) Uiso d . P . 0.106(3) A 2
H H9C1 0.9987 0.0926 0.5441 0.038 Uiso calc U P R 0.106(3) A 2
H H9C2 1.1346 0.2653 0.619 0.038 Uiso calc U P R 0.106(3) A 2
C C10C 0.880(2) 0.231(2) 0.6059(16) 0.045(5) Uiso d . P . 0.106(3) A 2
H H10E 0.8956 0.2608 0.6958 0.053 Uiso calc U P R 0.106(3) A 2
H H10F 0.7651 0.1418 0.5666 0.053 Uiso calc U P R 0.106(3) A 2
C C1B 0.5416(2) 0.79850(17) 0.93545(13) 0.0373(4) Uani d . P . 0.897(3) B 1
H H1B 0.5009 0.8664 0.9169 0.045 Uiso calc U P R 0.897(3) B 1
C C2B 0.4043(3) 0.6371(2) 0.85829(14) 0.0438(5) Uani d . P . 0.897(3) B 1
H H2B1 0.3973 0.616 0.7699 0.053 Uiso calc U P R 0.897(3) B 1
H H2B2 0.443 0.5661 0.8714 0.053 Uiso calc U P R 0.897(3) B 1
C C3B 0.2210(2) 0.6127(3) 0.89269(16) 0.0551(5) Uani d . P . 0.897(3) B 1
H H3B1 0.177 0.6763 0.8716 0.066 Uiso calc U P R 0.897(3) B 1
H H3B2 0.1368 0.5063 0.8444 0.066 Uiso calc U P R 0.897(3) B 1
C C4B 0.2272(2) 0.6515(3) 1.02974(16) 0.0550(5) Uani d . P . 0.897(3) B 1
H H4B1 0.2574 0.5799 1.0489 0.066 Uiso calc U P R 0.897(3) B 1
H H4B2 0.1084 0.6413 1.0504 0.066 Uiso calc U P R 0.897(3) B 1
C C5B 0.3650(3) 0.8118(2) 1.10799(16) 0.0466(5) Uani d . P . 0.897(3) B 1
H H5B1 0.325 0.8835 1.0974 0.056 Uiso calc U P R 0.897(3) B 1
H H5B2 0.3724 0.8304 1.1959 0.056 Uiso calc U P R 0.897(3) B 1
C C6B 0.5497(2) 0.84154(17) 1.07445(13) 0.0382(4) Uani d . P . 0.897(3) B 1
H H6B 0.6235 0.9525 1.1179 0.046 Uiso calc U P R 0.897(3) B 1
C C7B 0.6431(3) 0.7660(2) 1.11814(16) 0.0526(5) Uani d . P . 0.897(3) B 1
H H7B1 0.6509 0.7993 1.2083 0.063 Uiso calc U P R 0.897(3) B 1
H H7B2 0.5738 0.6555 1.0776 0.063 Uiso calc U P R 0.897(3) B 1
C C8B 0.8293(7) 0.8076(6) 1.0866(5) 0.0889(19) Uani d . P . 0.897(3) B 1
H H8B1 0.8907 0.7608 1.1172 0.107 Uiso calc U P R 0.897(3) B 1
H H8B2 0.8985 0.9181 1.1284 0.107 Uiso calc U P R 0.897(3) B 1
C C9B 0.8227(3) 0.7548(4) 0.9472(2) 0.0637(7) Uani d . P . 0.897(3) B 1
H H9B1 0.9449 0.7842 0.9289 0.076 Uiso calc U P R 0.897(3) B 1
H H9B2 0.7582 0.6439 0.9048 0.076 Uiso calc U P R 0.897(3) B 1
C C10B 0.7268(3) 0.8281(3) 0.90185(17) 0.0508(5) Uani d . P . 0.897(3) B 1
H H10C 0.8002 0.938 0.9377 0.061 Uiso calc U P R 0.897(3) B 1
H H10D 0.7155 0.7896 0.8112 0.061 Uiso calc U P R 0.897(3) B 1
C C1D 0.5206(17) 0.6429(15) 0.9196(12) 0.038(3) Uiso d . P . 0.103(3) B 2
H H1D 0.5542 0.5564 0.8848 0.045 Uiso calc U P R 0.103(3) B 2
C C2D 0.325(3) 0.591(2) 0.8620(17) 0.047(5) Uiso d . P . 0.103(3) B 2
H H2D1 0.319 0.5636 0.7726 0.056 Uiso calc U P R 0.103(3) B 2
H H2D2 0.2503 0.4985 0.8716 0.056 Uiso calc U P R 0.103(3) B 2
C C3D 0.248(2) 0.700(3) 0.9131(17) 0.055(5) Uiso d . P . 0.103(3) B 2
H H3D1 0.122 0.6542 0.8739 0.066 Uiso calc U P R 0.103(3) B 2
H H3D2 0.3135 0.7893 0.8973 0.066 Uiso calc U P R 0.103(3) B 2
C C4D 0.264(2) 0.746(2) 1.0551(15) 0.036(3) Uiso d . P . 0.103(3) B 2
H H4D1 0.2172 0.8226 1.093 0.043 Uiso calc U P R 0.103(3) B 2
H H4D2 0.1922 0.6569 1.0705 0.043 Uiso calc U P R 0.103(3) B 2
C C5D 0.457(2) 0.8078(17) 1.1111(14) 0.033(4) Uiso d . P . 0.103(3) B 2
H H5D1 0.5273 0.8952 1.0938 0.039 Uiso calc U P R 0.103(3) B 2
H H5D2 0.4684 0.843 1.2016 0.039 Uiso calc U P R 0.103(3) B 2
C C6D 0.5285(19) 0.6922(17) 1.0608(13) 0.040(3) Uiso d . P . 0.103(3) B 2
H H6D 0.4567 0.603 1.0771 0.048 Uiso calc U P R 0.103(3) B 2
C C7D 0.729(3) 0.759(2) 1.1212(17) 0.043(4) Uiso d . P . 0.103(3) B 2
H H7D1 0.7481 0.8471 1.1992 0.051 Uiso calc U P R 0.103(3) B 2
H H7D2 0.7405 0.6828 1.1446 0.051 Uiso calc U P R 0.103(3) B 2
C C8D 0.841(4) 0.794(3) 1.077(2) 0.022(4) Uiso d . P . 0.103(3) B 2
H H8D1 0.8987 0.7255 1.0654 0.026 Uiso calc U P R 0.103(3) B 2
H H8D2 0.9267 0.8949 1.1378 0.026 Uiso calc U P R 0.103(3) B 2
C C9D 0.823(3) 0.808(2) 0.9432(17) 0.034(4) Uiso d . P . 0.103(3) B 2
H H9D1 0.8997 0.9118 0.9558 0.041 Uiso calc U P R 0.103(3) B 2
H H9D2 0.8675 0.74 0.8827 0.041 Uiso calc U P R 0.103(3) B 2
C C10D 0.646(2) 0.7703(19) 0.8932(15) 0.038(4) Uiso d . P . 0.103(3) B 2
H H10G 0.6341 0.7397 0.8032 0.046 Uiso calc U P R 0.103(3) B 2
H H10H 0.6186 0.8586 0.931 0.046 Uiso calc U P R 0.103(3) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.525(3) ?
C1A C10A . 1.529(2) ?
C1A C6A . 1.543(2) ?
C1A H1A . 1.0 ?
C2A C3A . 1.525(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.527(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.525(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.529(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.526(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.514(4) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.552(4) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.531(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.48(2) ?
C1C C2C . 1.54(2) ?
C1C C6C . 1.560(18) ?
C1C H1C . 1.0 ?
C2C C3C . 1.48(3) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.55(2) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.51(2) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.48(2) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.52(2) ?
C6C H6C . 1.0 ?
C7C C8C . 1.22(3) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.54(3) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.44(3) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.530(3) ?
C1B C2B . 1.531(3) ?
C1B C6B . 1.539(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.524(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.524(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.528(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.526(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.526(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.523(6) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.533(5) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.532(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.50(2) ?
C1D C2D . 1.55(2) ?
C1D C6D . 1.556(19) ?
C1D H1D . 1.0 ?
C2D C3D . 1.46(3) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.57(2) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.51(2) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.49(2) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.57(2) ?
C6D H6D . 1.0 ?
C7D C8D . 1.08(4) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.68(3) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.42(2) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.75(15) ?
C2A C1A C6A . . 111.95(13) ?
C10A C1A C6A . . 110.61(13) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C3A C2A C1A . . 111.36(16) ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.08(14) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.21(16) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.78(14) ?
C4A C5A H5A1 . . 109.0 ?
C6A C5A H5A1 . . 109.0 ?
C4A C5A H5A2 . . 109.0 ?
C6A C5A H5A2 . . 109.0 ?
H5A1 C5A H5A2 . . 107.8 ?
C7A C6A C5A . . 113.20(16) ?
C7A C6A C1A . . 111.45(13) ?
C5A C6A C1A . . 110.59(13) ?
C7A C6A H6A . . 107.1 ?
C5A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 110.3(2) ?
C8A C7A H7A1 . . 109.6 ?
C6A C7A H7A1 . . 109.6 ?
C8A C7A H7A2 . . 109.6 ?
C6A C7A H7A2 . . 109.6 ?
H7A1 C7A H7A2 . . 108.1 ?
C7A C8A C9A . . 110.6(3) ?
C7A C8A H8A1 . . 109.5 ?
C9A C8A H8A1 . . 109.5 ?
C7A C8A H8A2 . . 109.5 ?
C9A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 108.1 ?
C10A C9A C8A . . 108.6(2) ?
C10A C9A H9A1 . . 110.0 ?
C8A C9A H9A1 . . 110.0 ?
C10A C9A H9A2 . . 110.0 ?
C8A C9A H9A2 . . 110.0 ?
H9A1 C9A H9A2 . . 108.4 ?
C1A C10A C9A . . 113.54(19) ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10B . . 108.9 ?
C9A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C2C . . 111.9(13) ?
C10C C1C C6C . . 110.6(12) ?
C2C C1C C6C . . 106.6(11) ?
C10C C1C H1C . . 109.2 ?
C2C C1C H1C . . 109.2 ?
C6C C1C H1C . . 109.2 ?
C3C C2C C1C . . 117.7(16) ?
C3C C2C H2C1 . . 107.9 ?
C1C C2C H2C1 . . 107.9 ?
C3C C2C H2C2 . . 107.9 ?
C1C C2C H2C2 . . 107.9 ?
H2C1 C2C H2C2 . . 107.2 ?
C2C C3C C4C . . 107.3(14) ?
C2C C3C H3C1 . . 110.2 ?
C4C C3C H3C1 . . 110.2 ?
C2C C3C H3C2 . . 110.2 ?
C4C C3C H3C2 . . 110.2 ?
H3C1 C3C H3C2 . . 108.5 ?
C5C C4C C3C . . 110.1(13) ?
C5C C4C H4C1 . . 109.6 ?
C3C C4C H4C1 . . 109.6 ?
C5C C4C H4C2 . . 109.6 ?
C3C C4C H4C2 . . 109.6 ?
H4C1 C4C H4C2 . . 108.1 ?
C6C C5C C4C . . 112.1(13) ?
C6C C5C H5C1 . . 109.2 ?
C4C C5C H5C1 . . 109.2 ?
C6C C5C H5C2 . . 109.2 ?
C4C C5C H5C2 . . 109.2 ?
H5C1 C5C H5C2 . . 107.9 ?
C5C C6C C7C . . 111.1(14) ?
C5C C6C C1C . . 110.9(11) ?
C7C C6C C1C . . 108.3(12) ?
C5C C6C H6C . . 108.8 ?
C7C C6C H6C . . 108.8 ?
C1C C6C H6C . . 108.8 ?
C8C C7C C6C . . 120.0(18) ?
C8C C7C H7C1 . . 107.3 ?
C6C C7C H7C1 . . 107.3 ?
C8C C7C H7C2 . . 107.3 ?
C6C C7C H7C2 . . 107.3 ?
H7C1 C7C H7C2 . . 106.9 ?
C7C C8C C9C . . 127.(2) ?
C7C C8C H8C1 . . 105.7 ?
C9C C8C H8C1 . . 105.7 ?
C7C C8C H8C2 . . 105.7 ?
C9C C8C H8C2 . . 105.7 ?
H8C1 C8C H8C2 . . 106.1 ?
C10C C9C C8C . . 113.2(17) ?
C10C C9C H9C1 . . 108.9 ?
C8C C9C H9C1 . . 108.9 ?
C10C C9C H9C2 . . 108.9 ?
C8C C9C H9C2 . . 108.9 ?
H9C1 C9C H9C2 . . 107.8 ?
C9C C10C C1C . . 108.8(14) ?
C9C C10C H10E . . 109.9 ?
C1C C10C H10E . . 109.9 ?
C9C C10C H10F . . 109.9 ?
C1C C10C H10F . . 109.9 ?
H10E C10C H10F . . 108.3 ?
C10B C1B C2B . . 112.82(15) ?
C10B C1B C6B . . 110.83(13) ?
C2B C1B C6B . . 111.78(13) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.33(15) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C4B C3B C2B . . 111.21(14) ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.18(16) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.94(14) ?
C6B C5B H5B1 . . 109.0 ?
C4B C5B H5B1 . . 109.0 ?
C6B C5B H5B2 . . 109.0 ?
C4B C5B H5B2 . . 109.0 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.03(16) ?
C5B C6B C1B . . 110.86(13) ?
C7B C6B C1B . . 111.66(13) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 109.6(2) ?
C8B C7B H7B1 . . 109.8 ?
C6B C7B H7B1 . . 109.8 ?
C8B C7B H7B2 . . 109.8 ?
C6B C7B H7B2 . . 109.8 ?
H7B1 C7B H7B2 . . 108.2 ?
C7B C8B C9B . . 111.3(3) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 108.5(2) ?
C10B C9B H9B1 . . 110.0 ?
C8B C9B H9B1 . . 110.0 ?
C10B C9B H9B2 . . 110.0 ?
C8B C9B H9B2 . . 110.0 ?
H9B1 C9B H9B2 . . 108.4 ?
C1B C10B C9B . . 113.46(18) ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10D . . 108.9 ?
C9B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C10D C1D C2D . . 111.3(13) ?
C10D C1D C6D . . 110.8(12) ?
C2D C1D C6D . . 107.1(12) ?
C10D C1D H1D . . 109.2 ?
C2D C1D H1D . . 109.2 ?
C6D C1D H1D . . 109.2 ?
C3D C2D C1D . . 116.2(16) ?
C3D C2D H2D1 . . 108.2 ?
C1D C2D H2D1 . . 108.2 ?
C3D C2D H2D2 . . 108.2 ?
C1D C2D H2D2 . . 108.2 ?
H2D1 C2D H2D2 . . 107.4 ?
C2D C3D C4D . . 108.0(15) ?
C2D C3D H3D1 . . 110.1 ?
C4D C3D H3D1 . . 110.1 ?
C2D C3D H3D2 . . 110.1 ?
C4D C3D H3D2 . . 110.1 ?
H3D1 C3D H3D2 . . 108.4 ?
C5D C4D C3D . . 108.8(12) ?
C5D C4D H4D1 . . 109.9 ?
C3D C4D H4D1 . . 109.9 ?
C5D C4D H4D2 . . 109.9 ?
C3D C4D H4D2 . . 109.9 ?
H4D1 C4D H4D2 . . 108.3 ?
C6D C5D C4D . . 111.4(13) ?
C6D C5D H5D1 . . 109.3 ?
C4D C5D H5D1 . . 109.3 ?
C6D C5D H5D2 . . 109.3 ?
C4D C5D H5D2 . . 109.3 ?
H5D1 C5D H5D2 . . 108.0 ?
C5D C6D C1D . . 109.7(12) ?
C5D C6D C7D . . 110.5(13) ?
C1D C6D C7D . . 107.4(12) ?
C5D C6D H6D . . 109.7 ?
C1D C6D H6D . . 109.7 ?
C7D C6D H6D . . 109.7 ?
C8D C7D C6D . . 124.7(19) ?
C8D C7D H7D1 . . 106.1 ?
C6D C7D H7D1 . . 106.1 ?
C8D C7D H7D2 . . 106.1 ?
C6D C7D H7D2 . . 106.1 ?
H7D1 C7D H7D2 . . 106.3 ?
C7D C8D C9D . . 123.(2) ?
C7D C8D H8D1 . . 106.5 ?
C9D C8D H8D1 . . 106.5 ?
C7D C8D H8D2 . . 106.5 ?
C9D C8D H8D2 . . 106.5 ?
H8D1 C8D H8D2 . . 106.5 ?
C10D C9D C8D . . 113.9(16) ?
C10D C9D H9D1 . . 108.8 ?
C8D C9D H9D1 . . 108.8 ?
C10D C9D H9D2 . . 108.8 ?
C8D C9D H9D2 . . 108.8 ?
H9D1 C9D H9D2 . . 107.7 ?
C9D C10D C1D . . 108.5(13) ?
C9D C10D H10G . . 110.0 ?
C1D C10D H10G . . 110.0 ?
C9D C10D H10H . . 110.0 ?
C1D C10D H10H . . 110.0 ?
H10G C10D H10H . . 108.4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.16(15) ?
C6A C1A C2A C3A . . . . 55.36(19) ?
C1A C2A C3A C4A . . . . -56.2(2) ?
C2A C3A C4A C5A . . . . 55.5(3) ?
C3A C4A C5A C6A . . . . -54.7(3) ?
C4A C5A C6A C7A . . . . -72.8(2) ?
C4A C5A C6A C1A . . . . 53.1(2) ?
C2A C1A C6A C7A . . . . 73.64(19) ?
C10A C1A C6A C7A . . . . -53.0(2) ?
C2A C1A C6A C5A . . . . -53.22(18) ?
C10A C1A C6A C5A . . . . -179.87(15) ?
C5A C6A C7A C8A . . . . -176.93(18) ?
C1A C6A C7A C8A . . . . 57.6(2) ?
C6A C7A C8A C9A . . . . -60.7(3) ?
C7A C8A C9A C10A . . . . 58.5(4) ?
C2A C1A C10A C9A . . . . -73.2(2) ?
C6A C1A C10A C9A . . . . 53.0(2) ?
C8A C9A C10A C1A . . . . -55.3(3) ?
C10C C1C C2C C3C . . . . -67.(2) ?
C6C C1C C2C C3C . . . . 54.4(19) ?
C1C C2C C3C C4C . . . . -56.(2) ?
C2C C3C C4C C5C . . . . 56.(2) ?
C3C C4C C5C C6C . . . . -60.9(19) ?
C4C C5C C6C C7C . . . . -179.4(14) ?
C4C C5C C6C C1C . . . . 60.1(17) ?
C10C C1C C6C C5C . . . . 68.8(16) ?
C2C C1C C6C C5C . . . . -53.0(16) ?
C10C C1C C6C C7C . . . . -53.3(16) ?
C2C C1C C6C C7C . . . . -175.1(14) ?
C5C C6C C7C C8C . . . . -108.(2) ?
C1C C6C C7C C8C . . . . 14.(2) ?
C6C C7C C8C C9C . . . . 14.(3) ?
C7C C8C C9C C10C . . . . -3.(3) ?
C8C C9C C10C C1C . . . . -37.(2) ?
C2C C1C C10C C9C . . . . -176.3(14) ?
C6C C1C C10C C9C . . . . 65.1(17) ?
C10B C1B C2B C3B . . . . -178.98(15) ?
C6B C1B C2B C3B . . . . 55.32(18) ?
C1B C2B C3B C4B . . . . -56.2(2) ?
C2B C3B C4B C5B . . . . 55.2(3) ?
C3B C4B C5B C6B . . . . -54.2(3) ?
C4B C5B C6B C7B . . . . -73.4(2) ?
C4B C5B C6B C1B . . . . 52.9(2) ?
C10B C1B C6B C5B . . . . -179.91(15) ?
C2B C1B C6B C5B . . . . -53.12(17) ?
C10B C1B C6B C7B . . . . -52.91(19) ?
C2B C1B C6B C7B . . . . 73.88(18) ?
C5B C6B C7B C8B . . . . -177.2(2) ?
C1B C6B C7B C8B . . . . 57.0(3) ?
C6B C7B C8B C9B . . . . -60.6(4) ?
C7B C8B C9B C10B . . . . 58.9(4) ?
C2B C1B C10B C9B . . . . -73.4(2) ?
C6B C1B C10B C9B . . . . 52.8(2) ?
C8B C9B C10B C1B . . . . -55.2(4) ?
C10D C1D C2D C3D . . . . -66.(2) ?
C6D C1D C2D C3D . . . . 55.(2) ?
C1D C2D C3D C4D . . . . -57.(2) ?
C2D C3D C4D C5D . . . . 57.(2) ?
C3D C4D C5D C6D . . . . -62.5(18) ?
C4D C5D C6D C1D . . . . 62.3(16) ?
C4D C5D C6D C7D . . . . -179.5(13) ?
C10D C1D C6D C5D . . . . 66.9(16) ?
C2D C1D C6D C5D . . . . -54.7(16) ?
C10D C1D C6D C7D . . . . -53.3(15) ?
C2D C1D C6D C7D . . . . -174.9(13) ?
C5D C6D C7D C8D . . . . -103.(3) ?
C1D C6D C7D C8D . . . . 17.(3) ?
C6D C7D C8D C9D . . . . 9.(4) ?
C7D C8D C9D C10D . . . . 1.(4) ?
C8D C9D C10D C1D . . . . -37.(2) ?
C2D C1D C10D C9D . . . . -177.3(14) ?
C6D C1D C10D C9D . . . . 63.6(16) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_180K_cd_mI
_database_code_depnum_ccdc_archive 'CCDC 2305824'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9739(4)
_cell_length_b                   8.2807(3)
_cell_length_c                   18.1504(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.6659(10)
_cell_angle_gamma                90
_cell_volume                     1762.48(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4865
_cell_measurement_theta_min      2.7137
_cell_measurement_theta_max      25.3817
_cell_measurement_temperature    180.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      180.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10405
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1540
_reflns_number_gt                1297
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1135
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         1540
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.7462P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.109
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0035(8)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65379(11) 0.37115(17) 0.57919(7) 0.0384(4) Uani d . P D 0.894(2) A 1
H H1 0.6417 0.3527 0.5237 0.046 Uiso calc U P R 0.894(2) A 1
C C2 0.73494(12) 0.2397(2) 0.61689(9) 0.0526(4) Uani d . P D 0.894(2) A 1
H H2A 0.8077 0.2476 0.5992 0.063 Uiso calc U P R 0.894(2) A 1
H H2B 0.7516 0.2569 0.672 0.063 Uiso calc U P R 0.894(2) A 1
C C3 0.68466(18) 0.0717(2) 0.59959(15) 0.0692(6) Uani d . P D 0.894(2) A 1
H H3A 0.738 -0.0098 0.6268 0.083 Uiso calc U P R 0.894(2) A 1
H H3B 0.6751 0.0502 0.545 0.083 Uiso calc U P R 0.894(2) A 1
C C4 0.56956(19) 0.0558(2) 0.62269(15) 0.0645(6) Uani d . P D 0.894(2) A 1
H H4A 0.5365 -0.0516 0.6075 0.077 Uiso calc U P R 0.894(2) A 1
H H4B 0.5803 0.0645 0.6781 0.077 Uiso calc U P R 0.894(2) A 1
C C5 0.48803(12) 0.1870(2) 0.58585(10) 0.0510(4) Uani d . P D 0.894(2) A 1
H H5A 0.4162 0.1788 0.6047 0.061 Uiso calc U P R 0.894(2) A 1
H H5B 0.4695 0.1681 0.5309 0.061 Uiso calc U P R 0.894(2) A 1
C C6 0.53613(10) 0.35776(16) 0.60081(7) 0.0373(4) Uani d . P D 0.894(2) A 1
H H6 0.4835 0.4322 0.5668 0.045 Uiso calc U P R 0.894(2) A 1
C C7 0.53975(11) 0.4145(2) 0.68134(9) 0.0442(4) Uani d . P D 0.894(2) A 1
H H7A 0.4619 0.4109 0.6919 0.053 Uiso calc U P R 0.894(2) A 1
H H7B 0.5884 0.3404 0.7168 0.053 Uiso calc U P R 0.894(2) A 1
C C8 0.58631(13) 0.5855(2) 0.69374(11) 0.0552(4) Uani d . P D 0.894(2) A 1
H H8A 0.5913 0.6164 0.747 0.066 Uiso calc U P R 0.894(2) A 1
H H8B 0.5334 0.6614 0.662 0.066 Uiso calc U P R 0.894(2) A 1
C C9 0.70405(13) 0.5986(2) 0.67427(10) 0.0554(5) Uani d . P D 0.894(2) A 1
H H9A 0.7301 0.7122 0.6796 0.066 Uiso calc U P R 0.894(2) A 1
H H9B 0.7589 0.5322 0.7099 0.066 Uiso calc U P R 0.894(2) A 1
C C10 0.70185(13) 0.5415(2) 0.59412(8) 0.0473(4) Uani d . P D 0.894(2) A 1
H H10A 0.7804 0.5441 0.5846 0.057 Uiso calc U P R 0.894(2) A 1
H H10B 0.655 0.6173 0.5585 0.057 Uiso calc U P R 0.894(2) A 1
C C1B 0.5986(7) 0.3033(10) 0.6786(5) 0.039(3) Uiso d . P D 0.106(2) A 2
H H1B 0.6076 0.2259 0.7217 0.047 Uiso calc U P R 0.106(2) A 2
C C2B 0.5078(9) 0.2372(15) 0.6149(7) 0.043(4) Uiso d . P D 0.106(2) A 2
H H2B1 0.4337 0.2313 0.6309 0.051 Uiso calc U P R 0.106(2) A 2
H H2B2 0.4991 0.3097 0.5707 0.051 Uiso calc U P R 0.106(2) A 2
C C3B 0.5430(11) 0.0704(16) 0.5940(8) 0.045(5) Uiso d . P D 0.106(2) A 2
H H3B1 0.4817 0.0234 0.555 0.055 Uiso calc U P R 0.106(2) A 2
H H3B2 0.5542 -0.0005 0.6388 0.055 Uiso calc U P R 0.106(2) A 2
C C4B 0.6541(10) 0.0788(19) 0.5639(8) 0.059(5) Uiso d . P D 0.106(2) A 2
H H4B1 0.6769 -0.0309 0.5511 0.071 Uiso calc U P R 0.106(2) A 2
H H4B2 0.6426 0.1461 0.5179 0.071 Uiso calc U P R 0.106(2) A 2
C C5B 0.7458(10) 0.1514(14) 0.6240(7) 0.050(4) Uiso d . P D 0.106(2) A 2
H H5B1 0.8159 0.1644 0.6035 0.06 Uiso calc U P R 0.106(2) A 2
H H5B2 0.7633 0.0752 0.6668 0.06 Uiso calc U P R 0.106(2) A 2
C C6B 0.7144(7) 0.3157(10) 0.6534(5) 0.038(3) Uiso d . P D 0.106(2) A 2
H H6B 0.7741 0.3444 0.6985 0.045 Uiso calc U P R 0.106(2) A 2
C C7B 0.7094(11) 0.4503(13) 0.5959(6) 0.036(3) Uiso d . P D 0.106(2) A 2
H H7B1 0.6506 0.4241 0.5508 0.043 Uiso calc U P R 0.106(2) A 2
H H7B2 0.7838 0.458 0.5804 0.043 Uiso calc U P R 0.106(2) A 2
C C8B 0.6814(9) 0.6123(12) 0.6273(9) 0.043(3) Uiso d . P D 0.106(2) A 2
H H8B1 0.6804 0.6974 0.5888 0.052 Uiso calc U P R 0.106(2) A 2
H H8B2 0.7408 0.6405 0.6717 0.052 Uiso calc U P R 0.106(2) A 2
C C9B 0.5646(9) 0.6045(13) 0.6498(8) 0.050(4) Uiso d . P D 0.106(2) A 2
H H9B1 0.5483 0.7083 0.6726 0.06 Uiso calc U P R 0.106(2) A 2
H H9B2 0.5041 0.5846 0.6048 0.06 Uiso calc U P R 0.106(2) A 2
C C10B 0.5670(12) 0.4684(13) 0.7061(7) 0.047(4) Uiso d . P D 0.106(2) A 2
H H10C 0.4908 0.4604 0.7192 0.057 Uiso calc U P R 0.106(2) A 2
H H10D 0.6224 0.4963 0.7526 0.057 Uiso calc U P R 0.106(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.526(2) ?
C1 C10 . 1.527(2) ?
C1 C6 . 1.5410(17) ?
C1 H1 . 1.0 ?
C2 C3 . 1.523(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.525(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.522(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.531(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.528(2) ?
C6 H6 . 1.0 ?
C7 C8 . 1.522(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.525(2) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.525(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C2B . 1.520(9) ?
C1B C10B . 1.529(9) ?
C1B C6B . 1.549(8) ?
C1B H1B . 1.0 ?
C2B C3B . 1.514(9) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.538(9) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.507(9) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.536(9) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.520(9) ?
C6B H6B . 1.0 ?
C7B C8B . 1.521(9) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.535(9) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.517(9) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 113.36(13) ?
C2 C1 C6 . . 111.50(11) ?
C10 C1 C6 . . 110.64(11) ?
C2 C1 H1 . . 107.0 ?
C10 C1 H1 . . 107.0 ?
C6 C1 H1 . . 107.0 ?
C3 C2 C1 . . 111.70(14) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 111.33(14) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.65(15) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.37(14) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 113.01(12) ?
C7 C6 C1 . . 111.77(10) ?
C5 C6 C1 . . 110.61(11) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.50(13) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 111.09(12) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.15(13) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.86(12) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C2B C1B C10B . . 112.6(8) ?
C2B C1B C6B . . 110.1(7) ?
C10B C1B C6B . . 109.4(7) ?
C2B C1B H1B . . 108.2 ?
C10B C1B H1B . . 108.2 ?
C6B C1B H1B . . 108.2 ?
C3B C2B C1B . . 109.1(8) ?
C3B C2B H2B1 . . 109.9 ?
C1B C2B H2B1 . . 109.9 ?
C3B C2B H2B2 . . 109.9 ?
C1B C2B H2B2 . . 109.9 ?
H2B1 C2B H2B2 . . 108.3 ?
C2B C3B C4B . . 110.6(10) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.1 ?
C5B C4B C3B . . 108.5(9) ?
C5B C4B H4B1 . . 110.0 ?
C3B C4B H4B1 . . 110.0 ?
C5B C4B H4B2 . . 110.0 ?
C3B C4B H4B2 . . 110.0 ?
H4B1 C4B H4B2 . . 108.4 ?
C4B C5B C6B . . 114.3(9) ?
C4B C5B H5B1 . . 108.7 ?
C6B C5B H5B1 . . 108.7 ?
C4B C5B H5B2 . . 108.7 ?
C6B C5B H5B2 . . 108.7 ?
H5B1 C5B H5B2 . . 107.6 ?
C7B C6B C5B . . 112.9(8) ?
C7B C6B C1B . . 109.8(7) ?
C5B C6B C1B . . 109.9(7) ?
C7B C6B H6B . . 108.0 ?
C5B C6B H6B . . 108.0 ?
C1B C6B H6B . . 108.0 ?
C6B C7B C8B . . 111.8(8) ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 110.1(8) ?
C7B C8B H8B1 . . 109.6 ?
C9B C8B H8B1 . . 109.6 ?
C7B C8B H8B2 . . 109.6 ?
C9B C8B H8B2 . . 109.6 ?
H8B1 C8B H8B2 . . 108.2 ?
C10B C9B C8B . . 108.5(8) ?
C10B C9B H9B1 . . 110.0 ?
C8B C9B H9B1 . . 110.0 ?
C10B C9B H9B2 . . 110.0 ?
C8B C9B H9B2 . . 110.0 ?
H9B1 C9B H9B2 . . 108.4 ?
C9B C10B C1B . . 114.6(8) ?
C9B C10B H10C . . 108.6 ?
C1B C10B H10C . . 108.6 ?
C9B C10B H10D . . 108.6 ?
C1B C10B H10D . . 108.6 ?
H10C C10B H10D . . 107.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.08(13) ?
C6 C1 C2 C3 . . . . 55.28(16) ?
C1 C2 C3 C4 . . . . -56.4(2) ?
C2 C3 C4 C5 . . . . 55.2(3) ?
C3 C4 C5 C6 . . . . -54.4(2) ?
C4 C5 C6 C7 . . . . -72.97(17) ?
C4 C5 C6 C1 . . . . 53.21(18) ?
C2 C1 C6 C7 . . . . 74.01(15) ?
C10 C1 C6 C7 . . . . -53.12(14) ?
C2 C1 C6 C5 . . . . -52.85(15) ?
C10 C1 C6 C5 . . . . -179.98(12) ?
C5 C6 C7 C8 . . . . -179.14(12) ?
C1 C6 C7 C8 . . . . 55.31(15) ?
C6 C7 C8 C9 . . . . -56.19(19) ?
C7 C8 C9 C10 . . . . 55.4(2) ?
C8 C9 C10 C1 . . . . -54.6(2) ?
C2 C1 C10 C9 . . . . -72.97(17) ?
C6 C1 C10 C9 . . . . 53.13(17) ?
C10B C1B C2B C3B . . . . -177.1(9) ?
C6B C1B C2B C3B . . . . 60.5(12) ?
C1B C2B C3B C4B . . . . -63.2(13) ?
C2B C3B C4B C5B . . . . 58.9(15) ?
C3B C4B C5B C6B . . . . -54.3(15) ?
C4B C5B C6B C7B . . . . -70.1(13) ?
C4B C5B C6B C1B . . . . 52.8(13) ?
C2B C1B C6B C7B . . . . 70.3(10) ?
C10B C1B C6B C7B . . . . -53.9(10) ?
C2B C1B C6B C5B . . . . -54.5(10) ?
C10B C1B C6B C5B . . . . -178.7(9) ?
C5B C6B C7B C8B . . . . -178.4(9) ?
C1B C6B C7B C8B . . . . 58.6(12) ?
C6B C7B C8B C9B . . . . -60.5(13) ?
C7B C8B C9B C10B . . . . 56.8(14) ?
C8B C9B C10B C1B . . . . -56.2(15) ?
C2B C1B C10B C9B . . . . -67.7(13) ?
C6B C1B C10B C9B . . . . 55.1(12) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_170K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305822'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9791(4)
_cell_length_b                   8.2813(3)
_cell_length_c                   18.0809(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.5642(10)
_cell_angle_gamma                90
_cell_volume                     1757.26(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5172
_cell_measurement_theta_min      2.7152
_cell_measurement_theta_max      25.3836
_cell_measurement_temperature    170.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
;

_diffrn_ambient_temperature      170.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10437
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1536
_reflns_number_gt                1328
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1083
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.047
_refine_ls_number_reflns         1536
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+0.7889P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.134
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0028(9)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65441(10) 0.36882(16) 0.57913(6) 0.0346(3) Uani d . P D 0.924(2) A 1
H H1 0.6427 0.3507 0.5234 0.041 Uiso calc U P R 0.924(2) A 1
C C2 0.73461(11) 0.2362(2) 0.61703(8) 0.0480(4) Uani d . P D 0.924(2) A 1
H H2A 0.8076 0.2432 0.5994 0.058 Uiso calc U P R 0.924(2) A 1
H H2B 0.7509 0.2532 0.6724 0.058 Uiso calc U P R 0.924(2) A 1
C C3 0.68348(17) 0.0688(2) 0.59942(14) 0.0634(5) Uani d . P D 0.924(2) A 1
H H3A 0.7361 -0.0133 0.6268 0.076 Uiso calc U P R 0.924(2) A 1
H H3B 0.6743 0.0473 0.5447 0.076 Uiso calc U P R 0.924(2) A 1
C C4 0.56809(18) 0.0542(2) 0.62226(14) 0.0593(5) Uani d . P D 0.924(2) A 1
H H4A 0.5345 -0.0529 0.6069 0.071 Uiso calc U P R 0.924(2) A 1
H H4B 0.5784 0.0629 0.6778 0.071 Uiso calc U P R 0.924(2) A 1
C C5 0.48750(12) 0.18629(19) 0.58511(9) 0.0463(4) Uani d . P D 0.924(2) A 1
H H5A 0.4154 0.1789 0.6038 0.056 Uiso calc U P R 0.924(2) A 1
H H5B 0.4695 0.1677 0.5299 0.056 Uiso calc U P R 0.924(2) A 1
C C6 0.53647(9) 0.35658(15) 0.60046(6) 0.0337(3) Uani d . P D 0.924(2) A 1
H H6 0.4845 0.4318 0.5664 0.04 Uiso calc U P R 0.924(2) A 1
C C7 0.53972(11) 0.41269(19) 0.68138(8) 0.0397(4) Uani d . P D 0.924(2) A 1
H H7A 0.4617 0.4097 0.6918 0.048 Uiso calc U P R 0.924(2) A 1
H H7B 0.5878 0.3379 0.7169 0.048 Uiso calc U P R 0.924(2) A 1
C C8 0.58715(12) 0.5835(2) 0.69412(10) 0.0512(4) Uani d . P D 0.924(2) A 1
H H8A 0.5917 0.6143 0.7475 0.061 Uiso calc U P R 0.924(2) A 1
H H8B 0.535 0.66 0.6622 0.061 Uiso calc U P R 0.924(2) A 1
C C9 0.70522(12) 0.5952(2) 0.67498(9) 0.0514(4) Uani d . P D 0.924(2) A 1
H H9A 0.7594 0.5281 0.7107 0.062 Uiso calc U P R 0.924(2) A 1
H H9B 0.7319 0.7085 0.6806 0.062 Uiso calc U P R 0.924(2) A 1
C C10 0.70351(12) 0.5386(2) 0.59446(7) 0.0429(4) Uani d . P D 0.924(2) A 1
H H10A 0.7822 0.5402 0.5852 0.051 Uiso calc U P R 0.924(2) A 1
H H10B 0.6575 0.6151 0.5587 0.051 Uiso calc U P R 0.924(2) A 1
C C1B 0.5979(10) 0.3028(16) 0.6790(7) 0.039(4) Uiso d . P D 0.076(2) A 2
H H1B 0.6049 0.2261 0.7224 0.046 Uiso calc U P R 0.076(2) A 2
C C2B 0.5090(13) 0.240(2) 0.6134(9) 0.038(5) Uiso d . P D 0.076(2) A 2
H H2B1 0.4329 0.2388 0.627 0.046 Uiso calc U P R 0.076(2) A 2
H H2B2 0.5056 0.3094 0.5686 0.046 Uiso calc U P R 0.076(2) A 2
C C3B 0.5427(14) 0.072(2) 0.5966(10) 0.029(5) Uiso d . P D 0.076(2) A 2
H H3B1 0.4808 0.0213 0.5594 0.035 Uiso calc U P R 0.076(2) A 2
H H3B2 0.5551 0.0065 0.6433 0.035 Uiso calc U P R 0.076(2) A 2
C C4B 0.6549(14) 0.076(3) 0.5643(10) 0.048(6) Uiso d . P D 0.076(2) A 2
H H4B1 0.6771 -0.034 0.552 0.057 Uiso calc U P R 0.076(2) A 2
H H4B2 0.644 0.1431 0.5179 0.057 Uiso calc U P R 0.076(2) A 2
C C5B 0.7429(14) 0.148(2) 0.6242(10) 0.041(5) Uiso d . P D 0.076(2) A 2
H H5B1 0.8143 0.1578 0.6048 0.049 Uiso calc U P R 0.076(2) A 2
H H5B2 0.7579 0.072 0.6673 0.049 Uiso calc U P R 0.076(2) A 2
C C6B 0.7153(11) 0.3154(16) 0.6542(8) 0.039(4) Uiso d . P D 0.076(2) A 2
H H6B 0.7756 0.3452 0.6989 0.047 Uiso calc U P R 0.076(2) A 2
C C7B 0.7067(14) 0.4461(19) 0.5947(8) 0.029(4) Uiso d . P D 0.076(2) A 2
H H7B1 0.645 0.4189 0.5513 0.035 Uiso calc U P R 0.076(2) A 2
H H7B2 0.7791 0.4518 0.5763 0.035 Uiso calc U P R 0.076(2) A 2
C C8B 0.6824(12) 0.6087(18) 0.6268(12) 0.036(4) Uiso d . P D 0.076(2) A 2
H H8B1 0.6841 0.6942 0.5887 0.044 Uiso calc U P R 0.076(2) A 2
H H8B2 0.7416 0.6335 0.6719 0.044 Uiso calc U P R 0.076(2) A 2
C C9B 0.5643(14) 0.605(2) 0.6484(12) 0.055(5) Uiso d . P D 0.076(2) A 2
H H9B1 0.5486 0.7096 0.671 0.065 Uiso calc U P R 0.076(2) A 2
H H9B2 0.504 0.5853 0.6032 0.065 Uiso calc U P R 0.076(2) A 2
C C10B 0.5674(16) 0.471(2) 0.7045(10) 0.041(5) Uiso d . P D 0.076(2) A 2
H H10C 0.4916 0.4645 0.7183 0.05 Uiso calc U P R 0.076(2) A 2
H H10D 0.6232 0.5 0.7507 0.05 Uiso calc U P R 0.076(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.528(2) ?
C1 C10 . 1.528(2) ?
C1 C6 . 1.5406(16) ?
C1 H1 . 1.0 ?
C2 C3 . 1.524(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.525(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.523(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5312(19) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.5281(19) ?
C6 H6 . 1.0 ?
C7 C8 . 1.525(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.5250(18) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.5257(19) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C2B . 1.519(15) ?
C1B C10B . 1.535(15) ?
C1B C6B . 1.563(14) ?
C1B H1B . 1.0 ?
C2B C3B . 1.492(16) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.571(16) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.477(16) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.548(15) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.515(15) ?
C6B H6B . 1.0 ?
C7B C8B . 1.517(15) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.541(16) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.500(16) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 113.29(12) ?
C2 C1 C6 . . 111.48(10) ?
C10 C1 C6 . . 110.74(10) ?
C2 C1 H1 . . 107.0 ?
C10 C1 H1 . . 107.0 ?
C6 C1 H1 . . 107.0 ?
C3 C2 C1 . . 111.72(13) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 111.33(13) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.64(14) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.30(13) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 112.89(11) ?
C7 C6 C1 . . 111.79(10) ?
C5 C6 C1 . . 110.63(10) ?
C7 C6 H6 . . 107.1 ?
C5 C6 H6 . . 107.1 ?
C1 C6 H6 . . 107.1 ?
C8 C7 C6 . . 111.34(11) ?
C8 C7 H7A . . 109.4 ?
C6 C7 H7A . . 109.4 ?
C8 C7 H7B . . 109.4 ?
C6 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 111.05(11) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C8 C9 C10 . . 111.18(12) ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9B . . 109.4 ?
C10 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.77(11) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C2B C1B C10B . . 112.1(12) ?
C2B C1B C6B . . 109.3(11) ?
C10B C1B C6B . . 107.9(11) ?
C2B C1B H1B . . 109.2 ?
C10B C1B H1B . . 109.2 ?
C6B C1B H1B . . 109.2 ?
C3B C2B C1B . . 107.7(12) ?
C3B C2B H2B1 . . 110.2 ?
C1B C2B H2B1 . . 110.2 ?
C3B C2B H2B2 . . 110.2 ?
C1B C2B H2B2 . . 110.2 ?
H2B1 C2B H2B2 . . 108.5 ?
C2B C3B C4B . . 109.9(14) ?
C2B C3B H3B1 . . 109.7 ?
C4B C3B H3B1 . . 109.7 ?
C2B C3B H3B2 . . 109.7 ?
C4B C3B H3B2 . . 109.7 ?
H3B1 C3B H3B2 . . 108.2 ?
C5B C4B C3B . . 105.9(13) ?
C5B C4B H4B1 . . 110.6 ?
C3B C4B H4B1 . . 110.6 ?
C5B C4B H4B2 . . 110.6 ?
C3B C4B H4B2 . . 110.6 ?
H4B1 C4B H4B2 . . 108.7 ?
C4B C5B C6B . . 116.4(13) ?
C4B C5B H5B1 . . 108.2 ?
C6B C5B H5B1 . . 108.2 ?
C4B C5B H5B2 . . 108.2 ?
C6B C5B H5B2 . . 108.2 ?
H5B1 C5B H5B2 . . 107.3 ?
C7B C6B C5B . . 112.3(12) ?
C7B C6B C1B . . 108.3(11) ?
C5B C6B C1B . . 108.0(11) ?
C7B C6B H6B . . 109.4 ?
C5B C6B H6B . . 109.4 ?
C1B C6B H6B . . 109.4 ?
C6B C7B C8B . . 110.7(12) ?
C6B C7B H7B1 . . 109.5 ?
C8B C7B H7B1 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
C8B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 108.1 ?
C7B C8B C9B . . 109.7(12) ?
C7B C8B H8B1 . . 109.7 ?
C9B C8B H8B1 . . 109.7 ?
C7B C8B H8B2 . . 109.7 ?
C9B C8B H8B2 . . 109.7 ?
H8B1 C8B H8B2 . . 108.2 ?
C10B C9B C8B . . 106.6(13) ?
C10B C9B H9B1 . . 110.4 ?
C8B C9B H9B1 . . 110.4 ?
C10B C9B H9B2 . . 110.4 ?
C8B C9B H9B2 . . 110.4 ?
H9B1 C9B H9B2 . . 108.6 ?
C9B C10B C1B . . 116.4(13) ?
C9B C10B H10C . . 108.2 ?
C1B C10B H10C . . 108.2 ?
C9B C10B H10D . . 108.2 ?
C1B C10B H10D . . 108.2 ?
H10C C10B H10D . . 107.3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.10(12) ?
C6 C1 C2 C3 . . . . 55.19(15) ?
C1 C2 C3 C4 . . . . -56.4(2) ?
C2 C3 C4 C5 . . . . 55.2(3) ?
C3 C4 C5 C6 . . . . -54.6(2) ?
C4 C5 C6 C7 . . . . -72.81(16) ?
C4 C5 C6 C1 . . . . 53.31(16) ?
C2 C1 C6 C7 . . . . 73.88(14) ?
C10 C1 C6 C7 . . . . -53.22(13) ?
C2 C1 C6 C5 . . . . -52.85(14) ?
C10 C1 C6 C5 . . . . -179.95(11) ?
C5 C6 C7 C8 . . . . -179.09(11) ?
C1 C6 C7 C8 . . . . 55.42(14) ?
C6 C7 C8 C9 . . . . -56.33(17) ?
C7 C8 C9 C10 . . . . 55.5(2) ?
C8 C9 C10 C1 . . . . -54.60(19) ?
C2 C1 C10 C9 . . . . -73.04(16) ?
C6 C1 C10 C9 . . . . 53.06(16) ?
C10B C1B C2B C3B . . . . -176.3(13) ?
C6B C1B C2B C3B . . . . 64.2(16) ?
C1B C2B C3B C4B . . . . -67.8(17) ?
C2B C3B C4B C5B . . . . 61.3(19) ?
C3B C4B C5B C6B . . . . -55.(2) ?
C4B C5B C6B C7B . . . . -65.7(19) ?
C4B C5B C6B C1B . . . . 53.6(18) ?
C2B C1B C6B C7B . . . . 67.1(15) ?
C10B C1B C6B C7B . . . . -55.0(15) ?
C2B C1B C6B C5B . . . . -54.7(14) ?
C10B C1B C6B C5B . . . . -176.8(12) ?
C5B C6B C7B C8B . . . . -178.6(13) ?
C1B C6B C7B C8B . . . . 62.2(16) ?
C6B C7B C8B C9B . . . . -64.6(18) ?
C7B C8B C9B C10B . . . . 58.1(19) ?
C8B C9B C10B C1B . . . . -57.(2) ?
C2B C1B C10B C9B . . . . -64.(2) ?
C6B C1B C10B C9B . . . . 55.8(19) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_190K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305827'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2860(7)
_cell_length_b                   10.6634(7)
_cell_length_c                   11.9779(9)
_cell_angle_alpha                112.795(2)
_cell_angle_beta                 90.023(2)
_cell_angle_gamma                112.784(2)
_cell_volume                     885.34(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4595
_cell_measurement_theta_min      2.7091
_cell_measurement_theta_max      25.2330
_cell_measurement_temperature    190.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      190.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10885
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2930
_reflns_number_gt                2292
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1341
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_number_reflns         2930
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.2108P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.130
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7424(2) 0.20242(19) 0.56535(14) 0.0411(5) Uani d . P . 0.871(3) A 1
H H1A 0.6349 0.1349 0.5849 0.049 Uiso calc U P R 0.871(3) A 1
C C2A 0.7659(3) 0.3627(3) 0.64156(15) 0.0488(5) Uani d . P . 0.871(3) A 1
H H2A1 0.7811 0.3842 0.73 0.059 Uiso calc U P R 0.871(3) A 1
H H2A2 0.8747 0.4333 0.6276 0.059 Uiso calc U P R 0.871(3) A 1
C C3A 0.6064(4) 0.3868(3) 0.60780(18) 0.0597(6) Uani d . P . 0.871(3) A 1
H H3A1 0.6284 0.4929 0.6555 0.072 Uiso calc U P R 0.871(3) A 1
H H3A2 0.4997 0.3237 0.6298 0.072 Uiso calc U P R 0.871(3) A 1
C C4A 0.5723(3) 0.3471(3) 0.47060(17) 0.0589(6) Uani d . P . 0.871(3) A 1
H H4A1 0.4634 0.3572 0.4503 0.071 Uiso calc U P R 0.871(3) A 1
H H4A2 0.6731 0.418 0.4505 0.071 Uiso calc U P R 0.871(3) A 1
C C5A 0.5500(3) 0.1877(2) 0.39344(18) 0.0514(5) Uani d . P . 0.871(3) A 1
H H5A1 0.5374 0.1686 0.3054 0.062 Uiso calc U P R 0.871(3) A 1
H H5A2 0.4392 0.1166 0.4052 0.062 Uiso calc U P R 0.871(3) A 1
C C6A 0.7059(2) 0.15834(18) 0.42625(15) 0.0425(5) Uani d . P . 0.871(3) A 1
H H6A 0.6693 0.0478 0.3835 0.051 Uiso calc U P R 0.871(3) A 1
C C7A 0.8737(4) 0.2335(2) 0.38167(17) 0.0570(6) Uani d . P . 0.871(3) A 1
H H7A1 0.8474 0.2013 0.2918 0.068 Uiso calc U P R 0.871(3) A 1
H H7A2 0.9156 0.3438 0.4227 0.068 Uiso calc U P R 0.871(3) A 1
C C8A 1.0172(6) 0.1902(6) 0.4114(4) 0.0991(19) Uani d . P . 0.871(3) A 1
H H8A1 1.124 0.2344 0.3787 0.119 Uiso calc U P R 0.871(3) A 1
H H8A2 0.974 0.0798 0.3711 0.119 Uiso calc U P R 0.871(3) A 1
C C9A 1.0669(3) 0.2460(4) 0.5518(2) 0.0699(8) Uani d . P . 0.871(3) A 1
H H9A1 1.1606 0.2173 0.5702 0.084 Uiso calc U P R 0.871(3) A 1
H H9A2 1.1125 0.3565 0.5928 0.084 Uiso calc U P R 0.871(3) A 1
C C10A 0.8988(3) 0.1734(3) 0.59817(19) 0.0552(6) Uani d . P . 0.871(3) A 1
H H10A 0.8629 0.0638 0.5629 0.066 Uiso calc U P R 0.871(3) A 1
H H10B 0.9269 0.2121 0.6888 0.066 Uiso calc U P R 0.871(3) A 1
C C1C 0.8777(13) 0.3566(12) 0.5801(9) 0.036(3) Uiso d . P . 0.129(3) A 2
H H1C 0.9974 0.4432 0.6131 0.043 Uiso calc U P R 0.129(3) A 2
C C2C 0.737(2) 0.4096(19) 0.6393(14) 0.045(4) Uiso d . P . 0.129(3) A 2
H H2C1 0.7579 0.4348 0.7283 0.054 Uiso calc U P R 0.129(3) A 2
H H2C2 0.7553 0.503 0.6313 0.054 Uiso calc U P R 0.129(3) A 2
C C3C 0.547(2) 0.301(2) 0.5876(14) 0.059(4) Uiso d . P . 0.129(3) A 2
H H3C1 0.468 0.3488 0.6265 0.071 Uiso calc U P R 0.129(3) A 2
H H3C2 0.5208 0.2123 0.6047 0.071 Uiso calc U P R 0.129(3) A 2
C C4C 0.5151(18) 0.254(2) 0.4478(13) 0.045(3) Uiso d . P . 0.129(3) A 2
H H4C1 0.3927 0.1748 0.4116 0.054 Uiso calc U P R 0.129(3) A 2
H H4C2 0.5263 0.3407 0.4316 0.054 Uiso calc U P R 0.129(3) A 2
C C5C 0.6464(19) 0.1949(15) 0.3874(12) 0.039(3) Uiso d . P . 0.129(3) A 2
H H5C1 0.6277 0.1028 0.3978 0.046 Uiso calc U P R 0.129(3) A 2
H H5C2 0.6238 0.1676 0.2982 0.046 Uiso calc U P R 0.129(3) A 2
C C6C 0.8345(14) 0.3059(14) 0.4396(11) 0.040(3) Uiso d . P . 0.129(3) A 2
H H6C 0.8531 0.3961 0.4246 0.048 Uiso calc U P R 0.129(3) A 2
C C7C 0.966(3) 0.2433(18) 0.3782(15) 0.052(4) Uiso d . P . 0.129(3) A 2
H H7C1 0.898 0.1552 0.3003 0.063 Uiso calc U P R 0.129(3) A 2
H H7C2 1.0526 0.32 0.3552 0.063 Uiso calc U P R 0.129(3) A 2
C C8C 1.047(3) 0.207(2) 0.427(2) 0.033(4) Uiso d . P . 0.129(3) A 2
H H8C1 1.1736 0.2757 0.4386 0.04 Uiso calc U P R 0.129(3) A 2
H H8C2 1.0338 0.1066 0.3678 0.04 Uiso calc U P R 0.129(3) A 2
C C9C 1.021(2) 0.1951(18) 0.5560(16) 0.040(4) Uiso d . P . 0.129(3) A 2
H H9C1 0.994 0.0913 0.5438 0.048 Uiso calc U P R 0.129(3) A 2
H H9C2 1.1336 0.2624 0.6153 0.048 Uiso calc U P R 0.129(3) A 2
C C10C 0.881(2) 0.2334(18) 0.6084(14) 0.048(4) Uiso d . P . 0.129(3) A 2
H H10E 0.9028 0.2661 0.6986 0.057 Uiso calc U P R 0.129(3) A 2
H H10F 0.7652 0.1448 0.5733 0.057 Uiso calc U P R 0.129(3) A 2
C C1B 0.5399(2) 0.79759(19) 0.93458(14) 0.0406(4) Uani d . P . 0.868(3) B 1
H H1B 0.4998 0.8653 0.9153 0.049 Uiso calc U P R 0.868(3) B 1
C C2B 0.4028(3) 0.6372(3) 0.85827(15) 0.0480(5) Uani d . P . 0.868(3) B 1
H H2B1 0.3962 0.6159 0.7698 0.058 Uiso calc U P R 0.868(3) B 1
H H2B2 0.4411 0.5664 0.872 0.058 Uiso calc U P R 0.868(3) B 1
C C3B 0.2194(3) 0.6133(3) 0.89238(18) 0.0594(6) Uani d . P . 0.868(3) B 1
H H3B1 0.1756 0.6765 0.8706 0.071 Uiso calc U P R 0.868(3) B 1
H H3B2 0.1354 0.5072 0.8446 0.071 Uiso calc U P R 0.868(3) B 1
C C4B 0.2252(3) 0.6528(3) 1.02925(17) 0.0583(6) Uani d . P . 0.868(3) B 1
H H4B1 0.2552 0.5817 1.0492 0.07 Uiso calc U P R 0.868(3) B 1
H H4B2 0.1064 0.6428 1.0497 0.07 Uiso calc U P R 0.868(3) B 1
C C5B 0.3625(4) 0.8123(2) 1.10650(18) 0.0508(5) Uani d . P . 0.868(3) B 1
H H5B1 0.3692 0.8315 1.1945 0.061 Uiso calc U P R 0.868(3) B 1
H H5B2 0.3228 0.8836 1.0949 0.061 Uiso calc U P R 0.868(3) B 1
C C6B 0.5475(2) 0.84150(18) 1.07360(15) 0.0417(5) Uani d . P . 0.868(3) B 1
H H6B 0.6212 0.9521 1.1164 0.05 Uiso calc U P R 0.868(3) B 1
C C7B 0.6406(4) 0.7667(2) 1.11825(17) 0.0568(6) Uani d . P . 0.868(3) B 1
H H7B1 0.6471 0.7994 1.2082 0.068 Uiso calc U P R 0.868(3) B 1
H H7B2 0.5724 0.6564 1.0776 0.068 Uiso calc U P R 0.868(3) B 1
C C8B 0.8274(8) 0.8100(7) 1.0877(5) 0.100(2) Uani d . P . 0.868(3) B 1
H H8B1 0.8908 0.7662 1.1205 0.12 Uiso calc U P R 0.868(3) B 1
H H8B2 0.8942 0.9204 1.1276 0.12 Uiso calc U P R 0.868(3) B 1
C C9B 0.8209(4) 0.7540(4) 0.9482(2) 0.0693(8) Uani d . P . 0.868(3) B 1
H H9B1 0.943 0.7819 0.9296 0.083 Uiso calc U P R 0.868(3) B 1
H H9B2 0.7558 0.6434 0.9074 0.083 Uiso calc U P R 0.868(3) B 1
C C10B 0.7258(4) 0.8267(3) 0.90142(19) 0.0561(5) Uani d . P . 0.868(3) B 1
H H10C 0.7152 0.7879 0.8108 0.067 Uiso calc U P R 0.868(3) B 1
H H10D 0.7993 0.9363 0.9366 0.067 Uiso calc U P R 0.868(3) B 1
C C1D 0.5202(13) 0.6430(12) 0.9193(9) 0.040(3) Uiso d . P . 0.132(3) B 2
H H1D 0.555 0.5572 0.886 0.048 Uiso calc U P R 0.132(3) B 2
C C2D 0.327(2) 0.5885(19) 0.8609(15) 0.051(4) Uiso d . P . 0.132(3) B 2
H H2D1 0.3212 0.5615 0.7716 0.062 Uiso calc U P R 0.132(3) B 2
H H2D2 0.253 0.4962 0.8707 0.062 Uiso calc U P R 0.132(3) B 2
C C3D 0.247(2) 0.699(2) 0.9126(14) 0.059(4) Uiso d . P . 0.132(3) B 2
H H3D1 0.1202 0.6524 0.8735 0.071 Uiso calc U P R 0.132(3) B 2
H H3D2 0.3105 0.7879 0.8963 0.071 Uiso calc U P R 0.132(3) B 2
C C4D 0.261(2) 0.745(2) 1.0530(13) 0.044(3) Uiso d . P . 0.132(3) B 2
H H4D1 0.215 0.8217 1.0898 0.052 Uiso calc U P R 0.132(3) B 2
H H4D2 0.1885 0.6565 1.0685 0.052 Uiso calc U P R 0.132(3) B 2
C C5D 0.454(2) 0.8065(14) 1.1124(12) 0.039(3) Uiso d . P . 0.132(3) B 2
H H5D1 0.5254 0.8965 1.0987 0.047 Uiso calc U P R 0.132(3) B 2
H H5D2 0.4612 0.8372 1.2022 0.047 Uiso calc U P R 0.132(3) B 2
C C6D 0.5280(15) 0.6931(13) 1.0607(11) 0.040(3) Uiso d . P . 0.132(3) B 2
H H6D 0.4569 0.6036 1.0767 0.048 Uiso calc U P R 0.132(3) B 2
C C7D 0.728(2) 0.7594(17) 1.1227(15) 0.050(4) Uiso d . P . 0.132(3) B 2
H H7D1 0.7472 0.8475 1.2003 0.06 Uiso calc U P R 0.132(3) B 2
H H7D2 0.7396 0.6836 1.1463 0.06 Uiso calc U P R 0.132(3) B 2
C C8D 0.841(3) 0.795(2) 1.076(2) 0.034(4) Uiso d . P . 0.132(3) B 2
H H8D1 0.8985 0.726 1.0648 0.04 Uiso calc U P R 0.132(3) B 2
H H8D2 0.9269 0.8949 1.1365 0.04 Uiso calc U P R 0.132(3) B 2
C C9D 0.825(2) 0.8081(18) 0.9441(14) 0.041(4) Uiso d . P . 0.132(3) B 2
H H9D1 0.9017 0.9121 0.9568 0.049 Uiso calc U P R 0.132(3) B 2
H H9D2 0.8712 0.7413 0.8844 0.049 Uiso calc U P R 0.132(3) B 2
C C10D 0.6479(19) 0.7699(16) 0.8924(12) 0.041(4) Uiso d . P . 0.132(3) B 2
H H10G 0.6369 0.7387 0.8024 0.049 Uiso calc U P R 0.132(3) B 2
H H10H 0.6196 0.858 0.9287 0.049 Uiso calc U P R 0.132(3) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.525(3) ?
C1A C10A . 1.528(3) ?
C1A C6A . 1.540(2) ?
C1A H1A . 1.0 ?
C2A C3A . 1.523(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.526(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.522(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.526(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.527(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.519(6) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.544(5) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.532(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.488(19) ?
C1C C2C . 1.545(18) ?
C1C C6C . 1.548(15) ?
C1C H1C . 1.0 ?
C2C C3C . 1.49(2) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.54(2) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.509(17) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.489(18) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.537(19) ?
C6C H6C . 1.0 ?
C7C C8C . 1.16(3) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.60(3) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.44(2) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C2B . 1.527(3) ?
C1B C10B . 1.534(3) ?
C1B C6B . 1.539(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.524(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.522(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.525(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.526(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.525(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.524(6) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.534(6) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.532(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.511(17) ?
C1D C2D . 1.536(18) ?
C1D C6D . 1.559(15) ?
C1D H1D . 1.0 ?
C2D C3D . 1.50(2) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.55(2) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.517(17) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.491(17) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.576(19) ?
C6D H6D . 1.0 ?
C7D C8D . 1.10(3) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.65(3) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.43(2) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.81(17) ?
C2A C1A C6A . . 111.96(14) ?
C10A C1A C6A . . 110.63(14) ?
C2A C1A H1A . . 107.0 ?
C10A C1A H1A . . 107.0 ?
C6A C1A H1A . . 107.0 ?
C3A C2A C1A . . 111.34(17) ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.14(15) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.22(18) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.94(16) ?
C4A C5A H5A1 . . 109.0 ?
C6A C5A H5A1 . . 109.0 ?
C4A C5A H5A2 . . 109.0 ?
C6A C5A H5A2 . . 109.0 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.15(18) ?
C5A C6A C1A . . 110.67(14) ?
C7A C6A C1A . . 111.46(14) ?
C5A C6A H6A . . 107.1 ?
C7A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 109.3(3) ?
C8A C7A H7A1 . . 109.8 ?
C6A C7A H7A1 . . 109.8 ?
C8A C7A H7A2 . . 109.8 ?
C6A C7A H7A2 . . 109.8 ?
H7A1 C7A H7A2 . . 108.3 ?
C7A C8A C9A . . 110.8(3) ?
C7A C8A H8A1 . . 109.5 ?
C9A C8A H8A1 . . 109.5 ?
C7A C8A H8A2 . . 109.5 ?
C9A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 108.1 ?
C10A C9A C8A . . 107.8(3) ?
C10A C9A H9A1 . . 110.2 ?
C8A C9A H9A1 . . 110.2 ?
C10A C9A H9A2 . . 110.2 ?
C8A C9A H9A2 . . 110.2 ?
H9A1 C9A H9A2 . . 108.5 ?
C1A C10A C9A . . 113.7(2) ?
C1A C10A H10A . . 108.8 ?
C9A C10A H10A . . 108.8 ?
C1A C10A H10B . . 108.8 ?
C9A C10A H10B . . 108.8 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C2C . . 111.7(11) ?
C10C C1C C6C . . 111.2(10) ?
C2C C1C C6C . . 107.7(9) ?
C10C C1C H1C . . 108.7 ?
C2C C1C H1C . . 108.7 ?
C6C C1C H1C . . 108.7 ?
C3C C2C C1C . . 116.2(13) ?
C3C C2C H2C1 . . 108.2 ?
C1C C2C H2C1 . . 108.2 ?
C3C C2C H2C2 . . 108.2 ?
C1C C2C H2C2 . . 108.2 ?
H2C1 C2C H2C2 . . 107.4 ?
C2C C3C C4C . . 108.9(12) ?
C2C C3C H3C1 . . 109.9 ?
C4C C3C H3C1 . . 109.9 ?
C2C C3C H3C2 . . 109.9 ?
C4C C3C H3C2 . . 109.9 ?
H3C1 C3C H3C2 . . 108.3 ?
C5C C4C C3C . . 111.2(11) ?
C5C C4C H4C1 . . 109.4 ?
C3C C4C H4C1 . . 109.4 ?
C5C C4C H4C2 . . 109.4 ?
C3C C4C H4C2 . . 109.4 ?
H4C1 C4C H4C2 . . 108.0 ?
C6C C5C C4C . . 112.6(11) ?
C6C C5C H5C1 . . 109.1 ?
C4C C5C H5C1 . . 109.1 ?
C6C C5C H5C2 . . 109.1 ?
C4C C5C H5C2 . . 109.1 ?
H5C1 C5C H5C2 . . 107.8 ?
C5C C6C C7C . . 111.8(12) ?
C5C C6C C1C . . 111.8(10) ?
C7C C6C C1C . . 108.5(10) ?
C5C C6C H6C . . 108.2 ?
C7C C6C H6C . . 108.2 ?
C1C C6C H6C . . 108.2 ?
C8C C7C C6C . . 122.0(17) ?
C8C C7C H7C1 . . 106.8 ?
C6C C7C H7C1 . . 106.8 ?
C8C C7C H7C2 . . 106.8 ?
C6C C7C H7C2 . . 106.8 ?
H7C1 C7C H7C2 . . 106.7 ?
C7C C8C C9C . . 125.(2) ?
C7C C8C H8C1 . . 106.0 ?
C9C C8C H8C1 . . 106.0 ?
C7C C8C H8C2 . . 106.0 ?
C9C C8C H8C2 . . 106.0 ?
H8C1 C8C H8C2 . . 106.3 ?
C10C C9C C8C . . 114.1(15) ?
C10C C9C H9C1 . . 108.7 ?
C8C C9C H9C1 . . 108.7 ?
C10C C9C H9C2 . . 108.7 ?
C8C C9C H9C2 . . 108.7 ?
H9C1 C9C H9C2 . . 107.6 ?
C9C C10C C1C . . 108.6(12) ?
C9C C10C H10E . . 110.0 ?
C1C C10C H10E . . 110.0 ?
C9C C10C H10F . . 110.0 ?
C1C C10C H10F . . 110.0 ?
H10E C10C H10F . . 108.3 ?
C2B C1B C10B . . 112.96(16) ?
C2B C1B C6B . . 111.90(14) ?
C10B C1B C6B . . 110.72(14) ?
C2B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.43(17) ?
C3B C2B H2B1 . . 109.3 ?
C1B C2B H2B1 . . 109.3 ?
C3B C2B H2B2 . . 109.3 ?
C1B C2B H2B2 . . 109.3 ?
H2B1 C2B H2B2 . . 108.0 ?
C4B C3B C2B . . 111.20(15) ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.17(18) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 113.01(15) ?
C4B C5B H5B1 . . 109.0 ?
C6B C5B H5B1 . . 109.0 ?
C4B C5B H5B2 . . 109.0 ?
C6B C5B H5B2 . . 109.0 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.22(17) ?
C7B C6B C1B . . 111.55(14) ?
C5B C6B C1B . . 110.70(14) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 109.1(3) ?
C8B C7B H7B1 . . 109.9 ?
C6B C7B H7B1 . . 109.9 ?
C8B C7B H7B2 . . 109.9 ?
C6B C7B H7B2 . . 109.9 ?
H7B1 C7B H7B2 . . 108.3 ?
C7B C8B C9B . . 111.0(3) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 107.8(3) ?
C10B C9B H9B1 . . 110.1 ?
C8B C9B H9B1 . . 110.1 ?
C10B C9B H9B2 . . 110.1 ?
C8B C9B H9B2 . . 110.1 ?
H9B1 C9B H9B2 . . 108.5 ?
C9B C10B C1B . . 113.4(2) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C10D C1D C2D . . 112.4(11) ?
C10D C1D C6D . . 110.6(9) ?
C2D C1D C6D . . 107.6(10) ?
C10D C1D H1D . . 108.7 ?
C2D C1D H1D . . 108.7 ?
C6D C1D H1D . . 108.7 ?
C3D C2D C1D . . 115.4(13) ?
C3D C2D H2D1 . . 108.4 ?
C1D C2D H2D1 . . 108.4 ?
C3D C2D H2D2 . . 108.4 ?
C1D C2D H2D2 . . 108.4 ?
H2D1 C2D H2D2 . . 107.5 ?
C2D C3D C4D . . 108.3(12) ?
C2D C3D H3D1 . . 110.0 ?
C4D C3D H3D1 . . 110.0 ?
C2D C3D H3D2 . . 110.0 ?
C4D C3D H3D2 . . 110.0 ?
H3D1 C3D H3D2 . . 108.4 ?
C5D C4D C3D . . 110.3(11) ?
C5D C4D H4D1 . . 109.6 ?
C3D C4D H4D1 . . 109.6 ?
C5D C4D H4D2 . . 109.6 ?
C3D C4D H4D2 . . 109.6 ?
H4D1 C4D H4D2 . . 108.1 ?
C6D C5D C4D . . 111.4(11) ?
C6D C5D H5D1 . . 109.4 ?
C4D C5D H5D1 . . 109.4 ?
C6D C5D H5D2 . . 109.4 ?
C4D C5D H5D2 . . 109.4 ?
H5D1 C5D H5D2 . . 108.0 ?
C5D C6D C1D . . 110.9(9) ?
C5D C6D C7D . . 110.8(11) ?
C1D C6D C7D . . 108.1(10) ?
C5D C6D H6D . . 109.0 ?
C1D C6D H6D . . 109.0 ?
C7D C6D H6D . . 109.0 ?
C8D C7D C6D . . 123.2(17) ?
C8D C7D H7D1 . . 106.5 ?
C6D C7D H7D1 . . 106.5 ?
C8D C7D H7D2 . . 106.5 ?
C6D C7D H7D2 . . 106.5 ?
H7D1 C7D H7D2 . . 106.5 ?
C7D C8D C9D . . 125.(2) ?
C7D C8D H8D1 . . 106.1 ?
C9D C8D H8D1 . . 106.1 ?
C7D C8D H8D2 . . 106.1 ?
C9D C8D H8D2 . . 106.1 ?
H8D1 C8D H8D2 . . 106.3 ?
C10D C9D C8D . . 113.9(14) ?
C10D C9D H9D1 . . 108.8 ?
C8D C9D H9D1 . . 108.8 ?
C10D C9D H9D2 . . 108.8 ?
C8D C9D H9D2 . . 108.8 ?
H9D1 C9D H9D2 . . 107.7 ?
C9D C10D C1D . . 108.8(11) ?
C9D C10D H10G . . 109.9 ?
C1D C10D H10G . . 109.9 ?
C9D C10D H10H . . 109.9 ?
C1D C10D H10H . . 109.9 ?
H10G C10D H10H . . 108.3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.11(17) ?
C6A C1A C2A C3A . . . . 55.3(2) ?
C1A C2A C3A C4A . . . . -56.1(3) ?
C2A C3A C4A C5A . . . . 55.3(3) ?
C3A C4A C5A C6A . . . . -54.4(3) ?
C4A C5A C6A C7A . . . . -73.1(2) ?
C4A C5A C6A C1A . . . . 52.9(2) ?
C2A C1A C6A C5A . . . . -53.07(19) ?
C10A C1A C6A C5A . . . . -179.83(17) ?
C2A C1A C6A C7A . . . . 73.8(2) ?
C10A C1A C6A C7A . . . . -53.0(2) ?
C5A C6A C7A C8A . . . . -176.5(2) ?
C1A C6A C7A C8A . . . . 58.0(3) ?
C6A C7A C8A C9A . . . . -62.1(4) ?
C7A C8A C9A C10A . . . . 59.9(5) ?
C2A C1A C10A C9A . . . . -73.4(2) ?
C6A C1A C10A C9A . . . . 52.9(3) ?
C8A C9A C10A C1A . . . . -55.6(4) ?
C10C C1C C2C C3C . . . . -68.6(17) ?
C6C C1C C2C C3C . . . . 53.7(16) ?
C1C C2C C3C C4C . . . . -55.(2) ?
C2C C3C C4C C5C . . . . 53.9(19) ?
C3C C4C C5C C6C . . . . -57.4(17) ?
C4C C5C C6C C7C . . . . 179.3(12) ?
C4C C5C C6C C1C . . . . 57.4(15) ?
C10C C1C C6C C5C . . . . 70.1(13) ?
C2C C1C C6C C5C . . . . -52.6(14) ?
C10C C1C C6C C7C . . . . -53.7(13) ?
C2C C1C C6C C7C . . . . -176.4(12) ?
C5C C6C C7C C8C . . . . -106.(2) ?
C1C C6C C7C C8C . . . . 18.(2) ?
C6C C7C C8C C9C . . . . 8.(3) ?
C7C C8C C9C C10C . . . . 1.(3) ?
C8C C9C C10C C1C . . . . -35.5(19) ?
C2C C1C C10C C9C . . . . -177.1(12) ?
C6C C1C C10C C9C . . . . 62.5(14) ?
C10B C1B C2B C3B . . . . -179.11(17) ?
C6B C1B C2B C3B . . . . 55.1(2) ?
C1B C2B C3B C4B . . . . -56.0(3) ?
C2B C3B C4B C5B . . . . 55.2(3) ?
C3B C4B C5B C6B . . . . -54.4(3) ?
C4B C5B C6B C7B . . . . -73.2(2) ?
C4B C5B C6B C1B . . . . 52.9(2) ?
C2B C1B C6B C7B . . . . 74.1(2) ?
C10B C1B C6B C7B . . . . -52.9(2) ?
C2B C1B C6B C5B . . . . -52.96(19) ?
C10B C1B C6B C5B . . . . -179.93(16) ?
C5B C6B C7B C8B . . . . -176.7(2) ?
C1B C6B C7B C8B . . . . 57.7(3) ?
C6B C7B C8B C9B . . . . -62.2(4) ?
C7B C8B C9B C10B . . . . 60.4(5) ?
C8B C9B C10B C1B . . . . -55.8(4) ?
C2B C1B C10B C9B . . . . -73.6(2) ?
C6B C1B C10B C9B . . . . 52.8(3) ?
C10D C1D C2D C3D . . . . -66.8(17) ?
C6D C1D C2D C3D . . . . 55.2(16) ?
C1D C2D C3D C4D . . . . -56.3(19) ?
C2D C3D C4D C5D . . . . 56.1(18) ?
C3D C4D C5D C6D . . . . -60.1(16) ?
C4D C5D C6D C1D . . . . 59.6(14) ?
C4D C5D C6D C7D . . . . 179.6(11) ?
C10D C1D C6D C5D . . . . 68.5(13) ?
C2D C1D C6D C5D . . . . -54.6(13) ?
C10D C1D C6D C7D . . . . -53.1(12) ?
C2D C1D C6D C7D . . . . -176.2(11) ?
C5D C6D C7D C8D . . . . -104.(2) ?
C1D C6D C7D C8D . . . . 17.(2) ?
C6D C7D C8D C9D . . . . 9.(4) ?
C7D C8D C9D C10D . . . . 0.(3) ?
C8D C9D C10D C1D . . . . -36.1(18) ?
C2D C1D C10D C9D . . . . -176.9(12) ?
C6D C1D C10D C9D . . . . 62.8(13) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_220K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305833'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_c_Dec_k180K_220K_hu_aP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.935 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2873(4)
_cell_length_b                   10.7178(3)
_cell_length_c                   11.9719(5)
_cell_angle_alpha                112.2899(11)
_cell_angle_beta                 90.0213(12)
_cell_angle_gamma                112.6630(12)
_cell_volume                     894.47(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3879
_cell_measurement_theta_min      2.7037
_cell_measurement_theta_max      25.2141
_cell_measurement_temperature    220.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      220.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10934
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2959
_reflns_number_gt                2158
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1576
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         2959
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+0.2340P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.132
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7417(3) 0.2051(2) 0.56835(18) 0.0523(6) Uani d . P . 0.811(3) A 1
H H1A 0.6374 0.14 0.5905 0.063 Uiso calc U P R 0.811(3) A 1
C C2A 0.7645(4) 0.3638(4) 0.6413(2) 0.0620(7) Uani d . P . 0.811(3) A 1
H H2A1 0.7817 0.3867 0.729 0.074 Uiso calc U P R 0.811(3) A 1
H H2A2 0.8708 0.432 0.625 0.074 Uiso calc U P R 0.811(3) A 1
C C3A 0.6052(5) 0.3873(4) 0.6085(2) 0.0730(8) Uani d . P . 0.811(3) A 1
H H3A1 0.6277 0.4918 0.6536 0.088 Uiso calc U P R 0.811(3) A 1
H H3A2 0.5013 0.3274 0.6333 0.088 Uiso calc U P R 0.811(3) A 1
C C4A 0.5662(4) 0.3446(4) 0.4715(2) 0.0711(8) Uani d . P . 0.811(3) A 1
H H4A1 0.4574 0.3537 0.4524 0.085 Uiso calc U P R 0.811(3) A 1
H H4A2 0.6638 0.4128 0.4486 0.085 Uiso calc U P R 0.811(3) A 1
C C5A 0.5442(5) 0.1863(3) 0.3975(2) 0.0650(7) Uani d . P . 0.811(3) A 1
H H5A1 0.436 0.1177 0.4117 0.078 Uiso calc U P R 0.811(3) A 1
H H5A2 0.5294 0.1655 0.3101 0.078 Uiso calc U P R 0.811(3) A 1
C C6A 0.7007(3) 0.1580(2) 0.42971(19) 0.0536(6) Uani d . P . 0.811(3) A 1
H H6A 0.6647 0.0496 0.3898 0.064 Uiso calc U P R 0.811(3) A 1
C C7A 0.8656(5) 0.2301(3) 0.3810(2) 0.0707(8) Uani d . P . 0.811(3) A 1
H H7A1 0.8378 0.1951 0.2919 0.085 Uiso calc U P R 0.811(3) A 1
H H7A2 0.9067 0.3381 0.4182 0.085 Uiso calc U P R 0.811(3) A 1
C C8A 1.0089(8) 0.1876(9) 0.4133(6) 0.128(3) Uani d . P . 0.811(3) A 1
H H8A1 0.9644 0.0792 0.3776 0.154 Uiso calc U P R 0.811(3) A 1
H H8A2 1.1126 0.2264 0.3772 0.154 Uiso calc U P R 0.811(3) A 1
C C9A 1.0648(5) 0.2465(6) 0.5497(3) 0.0854(11) Uani d . P . 0.811(3) A 1
H H9A1 1.1101 0.3549 0.5872 0.103 Uiso calc U P R 0.811(3) A 1
H H9A2 1.1585 0.2188 0.5674 0.103 Uiso calc U P R 0.811(3) A 1
C C10A 0.9001(4) 0.1775(4) 0.6002(3) 0.0694(8) Uani d . P . 0.811(3) A 1
H H10A 0.8649 0.0703 0.5681 0.083 Uiso calc U P R 0.811(3) A 1
H H10B 0.9307 0.2178 0.6896 0.083 Uiso calc U P R 0.811(3) A 1
C C1C 0.8753(11) 0.3571(10) 0.5790(8) 0.049(2) Uiso d . P . 0.189(3) A 2
H H1C 0.9944 0.4408 0.6085 0.058 Uiso calc U P R 0.189(3) A 2
C C2C 0.743(2) 0.4152(16) 0.6387(13) 0.064(4) Uiso d . P . 0.189(3) A 2
H H2C1 0.7621 0.5058 0.6278 0.076 Uiso calc U P R 0.189(3) A 2
H H2C2 0.766 0.4423 0.7269 0.076 Uiso calc U P R 0.189(3) A 2
C C3C 0.5468(17) 0.3056(17) 0.5886(13) 0.076(4) Uiso d . P . 0.189(3) A 2
H H3C1 0.5206 0.2197 0.6083 0.092 Uiso calc U P R 0.189(3) A 2
H H3C2 0.4694 0.3537 0.6263 0.092 Uiso calc U P R 0.189(3) A 2
C C4C 0.5137(16) 0.2557(19) 0.4505(12) 0.062(3) Uiso d . P . 0.189(3) A 2
H H4C1 0.3927 0.1785 0.4167 0.074 Uiso calc U P R 0.189(3) A 2
H H4C2 0.5235 0.3398 0.4322 0.074 Uiso calc U P R 0.189(3) A 2
C C5C 0.6442(17) 0.1959(13) 0.3893(11) 0.058(3) Uiso d . P . 0.189(3) A 2
H H5C1 0.626 0.1058 0.4006 0.069 Uiso calc U P R 0.189(3) A 2
H H5C2 0.6206 0.1687 0.3011 0.069 Uiso calc U P R 0.189(3) A 2
C C6C 0.8319(12) 0.3048(11) 0.4390(9) 0.052(2) Uiso d . P . 0.189(3) A 2
H H6C 0.8502 0.3924 0.4221 0.062 Uiso calc U P R 0.189(3) A 2
C C7C 0.964(2) 0.2419(15) 0.3789(12) 0.062(3) Uiso d . P . 0.189(3) A 2
H H7C1 0.9017 0.1704 0.2958 0.075 Uiso calc U P R 0.189(3) A 2
H H7C2 1.0593 0.3247 0.3694 0.075 Uiso calc U P R 0.189(3) A 2
C C8C 1.036(3) 0.185(2) 0.412(2) 0.063(5) Uiso d . P . 0.189(3) A 2
H H8C1 1.1615 0.2295 0.4063 0.076 Uiso calc U P R 0.189(3) A 2
H H8C2 0.9875 0.0803 0.3547 0.076 Uiso calc U P R 0.189(3) A 2
C C9C 1.021(2) 0.1945(17) 0.5544(15) 0.062(4) Uiso d . P . 0.189(3) A 2
H H9C1 1.0013 0.0975 0.5528 0.074 Uiso calc U P R 0.189(3) A 2
H H9C2 1.1359 0.2664 0.607 0.074 Uiso calc U P R 0.189(3) A 2
C C10C 0.8820(19) 0.2362(15) 0.6110(12) 0.059(4) Uiso d . P . 0.189(3) A 2
H H10E 0.9084 0.2714 0.7002 0.071 Uiso calc U P R 0.189(3) A 2
H H10F 0.7671 0.15 0.5806 0.071 Uiso calc U P R 0.189(3) A 2
C C1B 0.5364(3) 0.7947(2) 0.93163(18) 0.0516(6) Uani d . P . 0.806(3) B 1
H H1B 0.4972 0.8601 0.9098 0.062 Uiso calc U P R 0.806(3) B 1
C C2B 0.4004(4) 0.6364(4) 0.8586(2) 0.0618(7) Uani d . P . 0.806(3) B 1
H H2B1 0.3943 0.6139 0.7709 0.074 Uiso calc U P R 0.806(3) B 1
H H2B2 0.4388 0.5678 0.8742 0.074 Uiso calc U P R 0.806(3) B 1
C C3B 0.2175(4) 0.6123(4) 0.8915(2) 0.0726(8) Uani d . P . 0.806(3) B 1
H H3B1 0.1363 0.5076 0.8468 0.087 Uiso calc U P R 0.806(3) B 1
H H3B2 0.1725 0.6716 0.8665 0.087 Uiso calc U P R 0.806(3) B 1
C C4B 0.2216(3) 0.6556(4) 1.0287(2) 0.0701(8) Uani d . P . 0.806(3) B 1
H H4B1 0.1039 0.6468 1.0479 0.084 Uiso calc U P R 0.806(3) B 1
H H4B2 0.2509 0.5874 1.0518 0.084 Uiso calc U P R 0.806(3) B 1
C C5B 0.3575(5) 0.8135(3) 1.1023(2) 0.0643(7) Uani d . P . 0.806(3) B 1
H H5B1 0.3634 0.8346 1.1897 0.077 Uiso calc U P R 0.806(3) B 1
H H5B2 0.318 0.8821 1.0878 0.077 Uiso calc U P R 0.806(3) B 1
C C6B 0.5432(3) 0.8416(2) 1.07024(19) 0.0527(6) Uani d . P . 0.806(3) B 1
H H6B 0.6153 0.9501 1.11 0.063 Uiso calc U P R 0.806(3) B 1
C C7B 0.6359(5) 0.7703(3) 1.1191(2) 0.0706(8) Uani d . P . 0.806(3) B 1
H H7B1 0.5671 0.6625 1.0839 0.085 Uiso calc U P R 0.806(3) B 1
H H7B2 0.6456 0.8076 1.2084 0.085 Uiso calc U P R 0.806(3) B 1
C C8B 0.8198(7) 0.8077(8) 1.0844(5) 0.114(2) Uani d . P . 0.806(3) B 1
H H8B1 0.8876 0.9156 1.1221 0.137 Uiso calc U P R 0.806(3) B 1
H H8B2 0.8812 0.7645 1.1182 0.137 Uiso calc U P R 0.806(3) B 1
C C9B 0.8181(6) 0.7534(6) 0.9501(3) 0.0848(12) Uani d . P . 0.806(3) B 1
H H9B1 0.756 0.645 0.911 0.102 Uiso calc U P R 0.806(3) B 1
H H9B2 0.9398 0.7821 0.9333 0.102 Uiso calc U P R 0.806(3) B 1
C C10B 0.7231(5) 0.8224(4) 0.8996(3) 0.0700(8) Uani d . P . 0.806(3) B 1
H H10C 0.7137 0.7822 0.8103 0.084 Uiso calc U P R 0.806(3) B 1
H H10D 0.795 0.9296 0.9319 0.084 Uiso calc U P R 0.806(3) B 1
C C1D 0.5168(11) 0.6423(10) 0.9203(8) 0.051(2) Uiso d . P . 0.194(3) B 2
H H1D 0.5527 0.5588 0.89 0.061 Uiso calc U P R 0.194(3) B 2
C C2D 0.329(2) 0.5859(16) 0.8613(13) 0.068(4) Uiso d . P . 0.194(3) B 2
H H2D1 0.258 0.4947 0.8713 0.082 Uiso calc U P R 0.194(3) B 2
H H2D2 0.3256 0.5599 0.7733 0.082 Uiso calc U P R 0.194(3) B 2
C C3D 0.2426(17) 0.6935(16) 0.9113(12) 0.070(4) Uiso d . P . 0.194(3) B 2
H H3D1 0.3012 0.7795 0.8917 0.084 Uiso calc U P R 0.194(3) B 2
H H3D2 0.1172 0.6448 0.8734 0.084 Uiso calc U P R 0.194(3) B 2
C C4D 0.2582(19) 0.7435(18) 1.0482(13) 0.064(3) Uiso d . P . 0.194(3) B 2
H H4D1 0.1853 0.6593 1.0668 0.077 Uiso calc U P R 0.194(3) B 2
H H4D2 0.2128 0.8199 1.0814 0.077 Uiso calc U P R 0.194(3) B 2
C C5D 0.4487(17) 0.8053(12) 1.1095(10) 0.055(3) Uiso d . P . 0.194(3) B 2
H H5D1 0.5196 0.8943 1.0965 0.066 Uiso calc U P R 0.194(3) B 2
H H5D2 0.4532 0.8342 1.1979 0.066 Uiso calc U P R 0.194(3) B 2
C C6D 0.5276(13) 0.6946(11) 1.0602(9) 0.052(2) Uiso d . P . 0.194(3) B 2
H H6D 0.4582 0.6074 1.0775 0.062 Uiso calc U P R 0.194(3) B 2
C C7D 0.722(2) 0.7589(16) 1.1216(13) 0.069(4) Uiso d . P . 0.194(3) B 2
H H7D1 0.723 0.8159 1.208 0.083 Uiso calc U P R 0.194(3) B 2
H H7D2 0.7391 0.6723 1.119 0.083 Uiso calc U P R 0.194(3) B 2
C C8D 0.866(3) 0.837(2) 1.100(2) 0.075(5) Uiso d . P . 0.194(3) B 2
H H8D1 0.9596 0.807 1.1133 0.09 Uiso calc U P R 0.194(3) B 2
H H8D2 0.903 0.9419 1.1536 0.09 Uiso calc U P R 0.194(3) B 2
C C9D 0.826(3) 0.8072(18) 0.9459(16) 0.066(4) Uiso d . P . 0.194(3) B 2
H H9D1 0.9051 0.898 0.9382 0.08 Uiso calc U P R 0.194(3) B 2
H H9D2 0.8624 0.7288 0.897 0.08 Uiso calc U P R 0.194(3) B 2
C C10D 0.6460(17) 0.7667(14) 0.8893(12) 0.060(4) Uiso d . P . 0.194(3) B 2
H H10G 0.6378 0.733 0.8002 0.073 Uiso calc U P R 0.194(3) B 2
H H10H 0.6169 0.8528 0.9208 0.073 Uiso calc U P R 0.194(3) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.522(4) ?
C1A C10A . 1.529(4) ?
C1A C6A . 1.535(3) ?
C1A H1A . 0.99 ?
C2A C3A . 1.514(4) ?
C2A H2A1 . 0.98 ?
C2A H2A2 . 0.98 ?
C3A C4A . 1.523(3) ?
C3A H3A1 . 0.98 ?
C3A H3A2 . 0.98 ?
C4A C5A . 1.522(4) ?
C4A H4A1 . 0.98 ?
C4A H4A2 . 0.98 ?
C5A C6A . 1.521(4) ?
C5A H5A1 . 0.98 ?
C5A H5A2 . 0.98 ?
C6A C7A . 1.527(4) ?
C6A H6A . 0.99 ?
C7A C8A . 1.523(7) ?
C7A H7A1 . 0.98 ?
C7A H7A2 . 0.98 ?
C8A C9A . 1.507(8) ?
C8A H8A1 . 0.98 ?
C8A H8A2 . 0.98 ?
C9A C10A . 1.529(5) ?
C9A H9A1 . 0.98 ?
C9A H9A2 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C1C C10C . 1.504(15) ?
C1C C2C . 1.516(16) ?
C1C C6C . 1.543(13) ?
C1C H1C . 0.99 ?
C2C C3C . 1.540(19) ?
C2C H2C1 . 0.98 ?
C2C H2C2 . 0.98 ?
C3C C4C . 1.521(19) ?
C3C H3C1 . 0.98 ?
C3C H3C2 . 0.98 ?
C4C C5C . 1.515(16) ?
C4C H4C1 . 0.98 ?
C4C H4C2 . 0.98 ?
C5C C6C . 1.487(15) ?
C5C H5C1 . 0.98 ?
C5C H5C2 . 0.98 ?
C6C C7C . 1.541(16) ?
C6C H6C . 0.99 ?
C7C C8C . 1.15(3) ?
C7C H7C1 . 0.98 ?
C7C H7C2 . 0.98 ?
C8C C9C . 1.68(3) ?
C8C H8C1 . 0.98 ?
C8C H8C2 . 0.98 ?
C9C C10C . 1.47(2) ?
C9C H9C1 . 0.98 ?
C9C H9C2 . 0.98 ?
C10C H10E . 0.98 ?
C10C H10F . 0.98 ?
C1B C2B . 1.521(4) ?
C1B C6B . 1.534(3) ?
C1B C10B . 1.537(4) ?
C1B H1B . 0.99 ?
C2B C3B . 1.515(4) ?
C2B H2B1 . 0.98 ?
C2B H2B2 . 0.98 ?
C3B C4B . 1.524(3) ?
C3B H3B1 . 0.98 ?
C3B H3B2 . 0.98 ?
C4B C5B . 1.519(4) ?
C4B H4B1 . 0.98 ?
C4B H4B2 . 0.98 ?
C5B C6B . 1.529(4) ?
C5B H5B1 . 0.98 ?
C5B H5B2 . 0.98 ?
C6B C7B . 1.519(4) ?
C6B H6B . 0.99 ?
C7B C8B . 1.521(6) ?
C7B H7B1 . 0.98 ?
C7B H7B2 . 0.98 ?
C8B C9B . 1.486(7) ?
C8B H8B1 . 0.98 ?
C8B H8B2 . 0.98 ?
C9B C10B . 1.522(5) ?
C9B H9B1 . 0.98 ?
C9B H9B2 . 0.98 ?
C10B H10C . 0.98 ?
C10B H10D . 0.98 ?
C1D C2D . 1.495(16) ?
C1D C10D . 1.529(15) ?
C1D C6D . 1.541(13) ?
C1D H1D . 0.99 ?
C2D C3D . 1.522(19) ?
C2D H2D1 . 0.98 ?
C2D H2D2 . 0.98 ?
C3D C4D . 1.506(18) ?
C3D H3D1 . 0.98 ?
C3D H3D2 . 0.98 ?
C4D C5D . 1.514(16) ?
C4D H4D1 . 0.98 ?
C4D H4D2 . 0.98 ?
C5D C6D . 1.500(15) ?
C5D H5D1 . 0.98 ?
C5D H5D2 . 0.98 ?
C6D C7D . 1.541(16) ?
C6D H6D . 0.99 ?
C7D C8D . 1.26(3) ?
C7D H7D1 . 0.98 ?
C7D H7D2 . 0.98 ?
C8D C9D . 1.75(3) ?
C8D H8D1 . 0.98 ?
C8D H8D2 . 0.98 ?
C9D C10D . 1.47(2) ?
C9D H9D1 . 0.98 ?
C9D H9D2 . 0.98 ?
C10D H10G . 0.98 ?
C10D H10H . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 113.0(2) ?
C2A C1A C6A . . 111.93(18) ?
C10A C1A C6A . . 110.62(19) ?
C2A C1A H1A . . 107.0 ?
C10A C1A H1A . . 107.0 ?
C6A C1A H1A . . 107.0 ?
C3A C2A C1A . . 111.8(2) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 107.9 ?
C2A C3A C4A . . 111.4(2) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.2(2) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C6A C5A C4A . . 113.1(2) ?
C6A C5A H5A1 . . 109.0 ?
C4A C5A H5A1 . . 109.0 ?
C6A C5A H5A2 . . 109.0 ?
C4A C5A H5A2 . . 109.0 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.0(2) ?
C5A C6A C1A . . 110.87(19) ?
C7A C6A C1A . . 111.43(18) ?
C5A C6A H6A . . 107.1 ?
C7A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 108.0(3) ?
C8A C7A H7A1 . . 110.1 ?
C6A C7A H7A1 . . 110.1 ?
C8A C7A H7A2 . . 110.1 ?
C6A C7A H7A2 . . 110.1 ?
H7A1 C7A H7A2 . . 108.4 ?
C9A C8A C7A . . 112.4(4) ?
C9A C8A H8A1 . . 109.1 ?
C7A C8A H8A1 . . 109.1 ?
C9A C8A H8A2 . . 109.1 ?
C7A C8A H8A2 . . 109.1 ?
H8A1 C8A H8A2 . . 107.8 ?
C8A C9A C10A . . 106.8(3) ?
C8A C9A H9A1 . . 110.4 ?
C10A C9A H9A1 . . 110.4 ?
C8A C9A H9A2 . . 110.4 ?
C10A C9A H9A2 . . 110.4 ?
H9A1 C9A H9A2 . . 108.6 ?
C1A C10A C9A . . 114.0(3) ?
C1A C10A H10A . . 108.8 ?
C9A C10A H10A . . 108.8 ?
C1A C10A H10B . . 108.8 ?
C9A C10A H10B . . 108.8 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C2C . . 113.1(9) ?
C10C C1C C6C . . 111.4(8) ?
C2C C1C C6C . . 108.9(8) ?
C10C C1C H1C . . 107.8 ?
C2C C1C H1C . . 107.8 ?
C6C C1C H1C . . 107.8 ?
C1C C2C C3C . . 114.7(12) ?
C1C C2C H2C1 . . 108.6 ?
C3C C2C H2C1 . . 108.6 ?
C1C C2C H2C2 . . 108.6 ?
C3C C2C H2C2 . . 108.6 ?
H2C1 C2C H2C2 . . 107.6 ?
C4C C3C C2C . . 108.6(11) ?
C4C C3C H3C1 . . 110.0 ?
C2C C3C H3C1 . . 110.0 ?
C4C C3C H3C2 . . 110.0 ?
C2C C3C H3C2 . . 110.0 ?
H3C1 C3C H3C2 . . 108.3 ?
C5C C4C C3C . . 112.0(11) ?
C5C C4C H4C1 . . 109.2 ?
C3C C4C H4C1 . . 109.2 ?
C5C C4C H4C2 . . 109.2 ?
C3C C4C H4C2 . . 109.2 ?
H4C1 C4C H4C2 . . 107.9 ?
C6C C5C C4C . . 112.6(10) ?
C6C C5C H5C1 . . 109.1 ?
C4C C5C H5C1 . . 109.1 ?
C6C C5C H5C2 . . 109.1 ?
C4C C5C H5C2 . . 109.1 ?
H5C1 C5C H5C2 . . 107.8 ?
C5C C6C C7C . . 112.3(10) ?
C5C C6C C1C . . 111.6(8) ?
C7C C6C C1C . . 108.4(8) ?
C5C C6C H6C . . 108.1 ?
C7C C6C H6C . . 108.1 ?
C1C C6C H6C . . 108.1 ?
C8C C7C C6C . . 129.1(15) ?
C8C C7C H7C1 . . 105.0 ?
C6C C7C H7C1 . . 105.0 ?
C8C C7C H7C2 . . 105.0 ?
C6C C7C H7C2 . . 105.0 ?
H7C1 C7C H7C2 . . 105.9 ?
C7C C8C C9C . . 116.6(19) ?
C7C C8C H8C1 . . 108.1 ?
C9C C8C H8C1 . . 108.1 ?
C7C C8C H8C2 . . 108.1 ?
C9C C8C H8C2 . . 108.1 ?
H8C1 C8C H8C2 . . 107.3 ?
C10C C9C C8C . . 116.2(15) ?
C10C C9C H9C1 . . 108.2 ?
C8C C9C H9C1 . . 108.2 ?
C10C C9C H9C2 . . 108.2 ?
C8C C9C H9C2 . . 108.2 ?
H9C1 C9C H9C2 . . 107.4 ?
C9C C10C C1C . . 108.5(11) ?
C9C C10C H10E . . 110.0 ?
C1C C10C H10E . . 110.0 ?
C9C C10C H10F . . 110.0 ?
C1C C10C H10F . . 110.0 ?
H10E C10C H10F . . 108.4 ?
C2B C1B C6B . . 112.08(18) ?
C2B C1B C10B . . 113.2(2) ?
C6B C1B C10B . . 110.34(19) ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C3B C2B C1B . . 112.1(2) ?
C3B C2B H2B1 . . 109.2 ?
C1B C2B H2B1 . . 109.2 ?
C3B C2B H2B2 . . 109.2 ?
C1B C2B H2B2 . . 109.2 ?
H2B1 C2B H2B2 . . 107.9 ?
C2B C3B C4B . . 111.4(2) ?
C2B C3B H3B1 . . 109.3 ?
C4B C3B H3B1 . . 109.3 ?
C2B C3B H3B2 . . 109.3 ?
C4B C3B H3B2 . . 109.3 ?
H3B1 C3B H3B2 . . 108.0 ?
C5B C4B C3B . . 111.2(2) ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 113.2(2) ?
C4B C5B H5B1 . . 108.9 ?
C6B C5B H5B1 . . 108.9 ?
C4B C5B H5B2 . . 108.9 ?
C6B C5B H5B2 . . 108.9 ?
H5B1 C5B H5B2 . . 107.7 ?
C7B C6B C5B . . 113.1(2) ?
C7B C6B C1B . . 111.84(18) ?
C5B C6B C1B . . 110.48(19) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C6B C7B C8B . . 108.7(3) ?
C6B C7B H7B1 . . 109.9 ?
C8B C7B H7B1 . . 109.9 ?
C6B C7B H7B2 . . 109.9 ?
C8B C7B H7B2 . . 109.9 ?
H7B1 C7B H7B2 . . 108.3 ?
C9B C8B C7B . . 113.8(3) ?
C9B C8B H8B1 . . 108.8 ?
C7B C8B H8B1 . . 108.8 ?
C9B C8B H8B2 . . 108.8 ?
C7B C8B H8B2 . . 108.8 ?
H8B1 C8B H8B2 . . 107.7 ?
C8B C9B C10B . . 107.9(3) ?
C8B C9B H9B1 . . 110.1 ?
C10B C9B H9B1 . . 110.1 ?
C8B C9B H9B2 . . 110.1 ?
C10B C9B H9B2 . . 110.1 ?
H9B1 C9B H9B2 . . 108.4 ?
C9B C10B C1B . . 113.8(3) ?
C9B C10B H10C . . 108.8 ?
C1B C10B H10C . . 108.8 ?
C9B C10B H10D . . 108.8 ?
C1B C10B H10D . . 108.8 ?
H10C C10B H10D . . 107.7 ?
C2D C1D C10D . . 112.9(9) ?
C2D C1D C6D . . 109.5(9) ?
C10D C1D C6D . . 110.5(8) ?
C2D C1D H1D . . 107.9 ?
C10D C1D H1D . . 107.9 ?
C6D C1D H1D . . 107.9 ?
C1D C2D C3D . . 115.1(11) ?
C1D C2D H2D1 . . 108.5 ?
C3D C2D H2D1 . . 108.5 ?
C1D C2D H2D2 . . 108.5 ?
C3D C2D H2D2 . . 108.5 ?
H2D1 C2D H2D2 . . 107.5 ?
C4D C3D C2D . . 109.3(11) ?
C4D C3D H3D1 . . 109.8 ?
C2D C3D H3D1 . . 109.8 ?
C4D C3D H3D2 . . 109.8 ?
C2D C3D H3D2 . . 109.8 ?
H3D1 C3D H3D2 . . 108.3 ?
C3D C4D C5D . . 111.6(10) ?
C3D C4D H4D1 . . 109.3 ?
C5D C4D H4D1 . . 109.3 ?
C3D C4D H4D2 . . 109.3 ?
C5D C4D H4D2 . . 109.3 ?
H4D1 C4D H4D2 . . 108.0 ?
C6D C5D C4D . . 111.9(9) ?
C6D C5D H5D1 . . 109.2 ?
C4D C5D H5D1 . . 109.2 ?
C6D C5D H5D2 . . 109.2 ?
C4D C5D H5D2 . . 109.2 ?
H5D1 C5D H5D2 . . 107.9 ?
C5D C6D C7D . . 111.6(10) ?
C5D C6D C1D . . 110.7(8) ?
C7D C6D C1D . . 109.6(8) ?
C5D C6D H6D . . 108.3 ?
C7D C6D H6D . . 108.3 ?
C1D C6D H6D . . 108.3 ?
C8D C7D C6D . . 132.3(14) ?
C8D C7D H7D1 . . 104.2 ?
C6D C7D H7D1 . . 104.2 ?
C8D C7D H7D2 . . 104.2 ?
C6D C7D H7D2 . . 104.2 ?
H7D1 C7D H7D2 . . 105.5 ?
C7D C8D C9D . . 106.5(15) ?
C7D C8D H8D1 . . 110.4 ?
C9D C8D H8D1 . . 110.4 ?
C7D C8D H8D2 . . 110.4 ?
C9D C8D H8D2 . . 110.4 ?
H8D1 C8D H8D2 . . 108.6 ?
C10D C9D C8D . . 119.2(14) ?
C10D C9D H9D1 . . 107.5 ?
C8D C9D H9D1 . . 107.5 ?
C10D C9D H9D2 . . 107.5 ?
C8D C9D H9D2 . . 107.5 ?
H9D1 C9D H9D2 . . 107.0 ?
C9D C10D C1D . . 108.1(10) ?
C9D C10D H10G . . 110.1 ?
C1D C10D H10G . . 110.1 ?
C9D C10D H10H . . 110.1 ?
C1D C10D H10H . . 110.1 ?
H10G C10D H10H . . 108.4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.5(2) ?
C6A C1A C2A C3A . . . . 54.8(3) ?
C1A C2A C3A C4A . . . . -55.7(4) ?
C2A C3A C4A C5A . . . . 54.7(4) ?
C3A C4A C5A C6A . . . . -53.9(4) ?
C4A C5A C6A C7A . . . . -73.3(3) ?
C4A C5A C6A C1A . . . . 52.6(3) ?
C2A C1A C6A C5A . . . . -52.6(3) ?
C10A C1A C6A C5A . . . . -179.6(2) ?
C2A C1A C6A C7A . . . . 74.2(3) ?
C10A C1A C6A C7A . . . . -52.8(3) ?
C5A C6A C7A C8A . . . . -177.2(3) ?
C1A C6A C7A C8A . . . . 57.2(4) ?
C6A C7A C8A C9A . . . . -63.2(6) ?
C7A C8A C9A C10A . . . . 61.1(7) ?
C2A C1A C10A C9A . . . . -73.6(3) ?
C6A C1A C10A C9A . . . . 52.8(4) ?
C8A C9A C10A C1A . . . . -55.6(6) ?
C10C C1C C2C C3C . . . . -69.6(14) ?
C6C C1C C2C C3C . . . . 54.7(14) ?
C1C C2C C3C C4C . . . . -54.7(17) ?
C2C C3C C4C C5C . . . . 53.3(16) ?
C3C C4C C5C C6C . . . . -56.7(15) ?
C4C C5C C6C C7C . . . . 178.4(10) ?
C4C C5C C6C C1C . . . . 56.4(13) ?
C10C C1C C6C C5C . . . . 71.2(12) ?
C2C C1C C6C C5C . . . . -54.1(12) ?
C10C C1C C6C C7C . . . . -53.0(11) ?
C2C C1C C6C C7C . . . . -178.4(10) ?
C5C C6C C7C C8C . . . . -94.(2) ?
C1C C6C C7C C8C . . . . 29.(2) ?
C6C C7C C8C C9C . . . . -11.(3) ?
C7C C8C C9C C10C . . . . 16.(3) ?
C8C C9C C10C C1C . . . . -40.4(17) ?
C2C C1C C10C C9C . . . . -176.7(11) ?
C6C C1C C10C C9C . . . . 60.3(13) ?
C6B C1B C2B C3B . . . . 54.7(3) ?
C10B C1B C2B C3B . . . . -179.8(2) ?
C1B C2B C3B C4B . . . . -55.1(4) ?
C2B C3B C4B C5B . . . . 54.3(4) ?
C3B C4B C5B C6B . . . . -54.1(4) ?
C4B C5B C6B C7B . . . . -73.3(3) ?
C4B C5B C6B C1B . . . . 52.9(3) ?
C2B C1B C6B C7B . . . . 74.3(3) ?
C10B C1B C6B C7B . . . . -52.8(3) ?
C2B C1B C6B C5B . . . . -52.6(2) ?
C10B C1B C6B C5B . . . . -179.7(2) ?
C5B C6B C7B C8B . . . . -178.8(3) ?
C1B C6B C7B C8B . . . . 55.6(3) ?
C6B C7B C8B C9B . . . . -60.4(5) ?
C7B C8B C9B C10B . . . . 58.8(6) ?
C8B C9B C10B C1B . . . . -54.7(5) ?
C2B C1B C10B C9B . . . . -73.8(4) ?
C6B C1B C10B C9B . . . . 52.7(4) ?
C10D C1D C2D C3D . . . . -69.3(15) ?
C6D C1D C2D C3D . . . . 54.2(13) ?
C1D C2D C3D C4D . . . . -54.2(16) ?
C2D C3D C4D C5D . . . . 53.6(15) ?
C3D C4D C5D C6D . . . . -57.5(14) ?
C4D C5D C6D C7D . . . . 179.2(10) ?
C4D C5D C6D C1D . . . . 56.9(12) ?
C2D C1D C6D C5D . . . . -54.1(12) ?
C10D C1D C6D C5D . . . . 70.8(11) ?
C2D C1D C6D C7D . . . . -177.6(10) ?
C10D C1D C6D C7D . . . . -52.7(11) ?
C5D C6D C7D C8D . . . . -85.(2) ?
C1D C6D C7D C8D . . . . 38.(2) ?
C6D C7D C8D C9D . . . . -23.(3) ?
C7D C8D C9D C10D . . . . 28.(2) ?
C8D C9D C10D C1D . . . . -47.5(17) ?
C2D C1D C10D C9D . . . . -176.8(12) ?
C6D C1D C10D C9D . . . . 60.2(13) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_210K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305832'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9678(5)
_cell_length_b                   8.2815(4)
_cell_length_c                   18.3482(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.9207(12)
_cell_angle_gamma                90
_cell_volume                     1779.30(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4133
_cell_measurement_theta_min      2.7087
_cell_measurement_theta_max      25.2944
_cell_measurement_temperature    210.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      210.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10543
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1558
_reflns_number_gt                1247
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1281
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         1558
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.6319P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.105
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0023(10)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65077(13) 0.3764(2) 0.57918(8) 0.0494(5) Uani d . P D 0.827(2) A 1
H H1 0.6371 0.3583 0.5247 0.059 Uiso calc U P R 0.827(2) A 1
C C2 0.73415(15) 0.2469(3) 0.61544(11) 0.0653(6) Uani d . P D 0.827(2) A 1
H H2A 0.7523 0.2639 0.6695 0.078 Uiso calc U P R 0.827(2) A 1
H H2B 0.8052 0.2566 0.5971 0.078 Uiso calc U P R 0.827(2) A 1
C C3 0.6853(2) 0.0774(3) 0.5988(2) 0.0848(8) Uani d . P D 0.827(2) A 1
H H3A 0.6743 0.0562 0.5453 0.102 Uiso calc U P R 0.827(2) A 1
H H3B 0.7399 -0.0021 0.625 0.102 Uiso calc U P R 0.827(2) A 1
C C4 0.5722(2) 0.0586(3) 0.62305(19) 0.0786(7) Uani d . P D 0.827(2) A 1
H H4A 0.5847 0.0664 0.6774 0.094 Uiso calc U P R 0.827(2) A 1
H H4B 0.5401 -0.0482 0.6082 0.094 Uiso calc U P R 0.827(2) A 1
C C5 0.48860(16) 0.1883(3) 0.58787(14) 0.0647(5) Uani d . P D 0.827(2) A 1
H H5A 0.4187 0.1784 0.6075 0.078 Uiso calc U P R 0.827(2) A 1
H H5B 0.4682 0.1697 0.534 0.078 Uiso calc U P R 0.827(2) A 1
C C6 0.53488(12) 0.36036(19) 0.60197(8) 0.0480(4) Uani d . P D 0.827(2) A 1
H H6 0.481 0.4327 0.569 0.058 Uiso calc U P R 0.827(2) A 1
C C7 0.54010(15) 0.4172(3) 0.68155(12) 0.0569(5) Uani d . P D 0.827(2) A 1
H H7A 0.4635 0.4121 0.6926 0.068 Uiso calc U P R 0.827(2) A 1
H H7B 0.5897 0.3447 0.7161 0.068 Uiso calc U P R 0.827(2) A 1
C C8 0.58517(16) 0.5886(3) 0.69345(15) 0.0680(6) Uani d . P D 0.827(2) A 1
H H8A 0.5917 0.6185 0.7458 0.082 Uiso calc U P R 0.827(2) A 1
H H8B 0.531 0.6629 0.6631 0.082 Uiso calc U P R 0.827(2) A 1
C C9 0.70151(15) 0.6050(3) 0.67255(13) 0.0661(6) Uani d . P D 0.827(2) A 1
H H9A 0.7256 0.7183 0.677 0.079 Uiso calc U P R 0.827(2) A 1
H H9B 0.758 0.5414 0.7072 0.079 Uiso calc U P R 0.827(2) A 1
C C10 0.69732(16) 0.5471(3) 0.59331(10) 0.0597(5) Uani d . P D 0.827(2) A 1
H H10A 0.7745 0.551 0.5832 0.072 Uiso calc U P R 0.827(2) A 1
H H10B 0.6493 0.6211 0.5585 0.072 Uiso calc U P R 0.827(2) A 1
C C1B 0.5986(6) 0.3031(8) 0.6784(4) 0.047(2) Uiso d . P D 0.173(2) A 2
H H1B 0.6095 0.2261 0.7206 0.057 Uiso calc U P R 0.173(2) A 2
C C2B 0.5070(8) 0.2363(13) 0.6170(5) 0.056(3) Uiso d . P D 0.173(2) A 2
H H2B1 0.4352 0.2267 0.6345 0.067 Uiso calc U P R 0.173(2) A 2
H H2B2 0.4944 0.3101 0.5744 0.067 Uiso calc U P R 0.173(2) A 2
C C3B 0.5414(10) 0.0758(16) 0.5938(6) 0.065(4) Uiso d . P D 0.173(2) A 2
H H3B1 0.4803 0.0318 0.5549 0.077 Uiso calc U P R 0.173(2) A 2
H H3B2 0.553 0.0019 0.6364 0.077 Uiso calc U P R 0.173(2) A 2
C C4B 0.6515(9) 0.0874(17) 0.5641(6) 0.075(4) Uiso d . P D 0.173(2) A 2
H H4B1 0.6733 -0.0201 0.5495 0.09 Uiso calc U P R 0.173(2) A 2
H H4B2 0.6392 0.1572 0.52 0.09 Uiso calc U P R 0.173(2) A 2
C C5B 0.7447(9) 0.1549(13) 0.6227(5) 0.060(3) Uiso d . P D 0.173(2) A 2
H H5B1 0.8134 0.1683 0.6021 0.072 Uiso calc U P R 0.173(2) A 2
H H5B2 0.7627 0.0778 0.664 0.072 Uiso calc U P R 0.173(2) A 2
C C6B 0.7134(6) 0.3181(9) 0.6529(4) 0.0471(19) Uiso d . P D 0.173(2) A 2
H H6B 0.7731 0.3454 0.6971 0.057 Uiso calc U P R 0.173(2) A 2
C C7B 0.7088(8) 0.4516(12) 0.5973(5) 0.052(2) Uiso d . P D 0.173(2) A 2
H H7B1 0.6521 0.4247 0.5523 0.062 Uiso calc U P R 0.173(2) A 2
H H7B2 0.7833 0.4608 0.5834 0.062 Uiso calc U P R 0.173(2) A 2
C C8B 0.6781(8) 0.6125(12) 0.6273(7) 0.059(3) Uiso d . P D 0.173(2) A 2
H H8B1 0.6737 0.6952 0.5886 0.071 Uiso calc U P R 0.173(2) A 2
H H8B2 0.7382 0.6443 0.6697 0.071 Uiso calc U P R 0.173(2) A 2
C C9B 0.5642(8) 0.6038(12) 0.6521(6) 0.068(3) Uiso d . P D 0.173(2) A 2
H H9B1 0.5498 0.7056 0.6757 0.082 Uiso calc U P R 0.173(2) A 2
H H9B2 0.5021 0.586 0.6088 0.082 Uiso calc U P R 0.173(2) A 2
C C10B 0.5685(9) 0.4659(13) 0.7068(6) 0.059(3) Uiso d . P D 0.173(2) A 2
H H10C 0.4938 0.4573 0.7206 0.071 Uiso calc U P R 0.173(2) A 2
H H10D 0.6248 0.4922 0.7521 0.071 Uiso calc U P R 0.173(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.521(3) ?
C1 C10 . 1.522(3) ?
C1 C6 . 1.535(2) ?
C1 H1 . 0.99 ?
C2 C3 . 1.527(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C3 C4 . 1.518(3) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C4 C5 . 1.518(3) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C5 C6 . 1.531(3) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C6 C7 . 1.523(3) ?
C6 H6 . 0.99 ?
C7 C8 . 1.518(3) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C8 C9 . 1.525(2) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C9 C10 . 1.522(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C1B C2B . 1.506(10) ?
C1B C10B . 1.516(11) ?
C1B C6B . 1.546(9) ?
C1B H1B . 0.99 ?
C2B C3B . 1.480(13) ?
C2B H2B1 . 0.98 ?
C2B H2B2 . 0.98 ?
C3B C4B . 1.530(13) ?
C3B H3B1 . 0.98 ?
C3B H3B2 . 0.98 ?
C4B C5B . 1.489(12) ?
C4B H4B1 . 0.98 ?
C4B H4B2 . 0.98 ?
C5B C6B . 1.536(10) ?
C5B H5B1 . 0.98 ?
C5B H5B2 . 0.98 ?
C6B C7B . 1.497(10) ?
C6B H6B . 0.99 ?
C7B C8B . 1.517(11) ?
C7B H7B1 . 0.98 ?
C7B H7B2 . 0.98 ?
C8B C9B . 1.525(12) ?
C8B H8B1 . 0.98 ?
C8B H8B2 . 0.98 ?
C9B C10B . 1.514(12) ?
C9B H9B1 . 0.98 ?
C9B H9B2 . 0.98 ?
C10B H10C . 0.98 ?
C10B H10D . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 113.35(16) ?
C2 C1 C6 . . 111.58(13) ?
C10 C1 C6 . . 110.71(14) ?
C2 C1 H1 . . 106.9 ?
C10 C1 H1 . . 106.9 ?
C6 C1 H1 . . 106.9 ?
C1 C2 C3 . . 111.81(18) ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2B . . 109.3 ?
C3 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 111.31(18) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 110.62(19) ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C5 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.77(18) ?
C4 C5 H5A . . 108.8 ?
C6 C5 H5A . . 108.8 ?
C4 C5 H5B . . 108.8 ?
C6 C5 H5B . . 108.8 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 113.04(15) ?
C7 C6 C1 . . 111.96(13) ?
C5 C6 C1 . . 110.50(13) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.71(16) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 107.9 ?
C7 C8 C9 . . 111.29(15) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.14(16) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 113.19(15) ?
C9 C10 H10A . . 108.9 ?
C1 C10 H10A . . 108.9 ?
C9 C10 H10B . . 108.9 ?
C1 C10 H10B . . 108.9 ?
H10A C10 H10B . . 107.8 ?
C2B C1B C10B . . 113.3(7) ?
C2B C1B C6B . . 111.0(6) ?
C10B C1B C6B . . 108.8(6) ?
C2B C1B H1B . . 107.8 ?
C10B C1B H1B . . 107.8 ?
C6B C1B H1B . . 107.8 ?
C3B C2B C1B . . 110.0(8) ?
C3B C2B H2B1 . . 109.7 ?
C1B C2B H2B1 . . 109.7 ?
C3B C2B H2B2 . . 109.7 ?
C1B C2B H2B2 . . 109.7 ?
H2B1 C2B H2B2 . . 108.2 ?
C2B C3B C4B . . 111.0(10) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C5B C4B C3B . . 109.8(9) ?
C5B C4B H4B1 . . 109.7 ?
C3B C4B H4B1 . . 109.7 ?
C5B C4B H4B2 . . 109.7 ?
C3B C4B H4B2 . . 109.7 ?
H4B1 C4B H4B2 . . 108.2 ?
C4B C5B C6B . . 112.9(8) ?
C4B C5B H5B1 . . 109.0 ?
C6B C5B H5B1 . . 109.0 ?
C4B C5B H5B2 . . 109.0 ?
C6B C5B H5B2 . . 109.0 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 112.4(7) ?
C7B C6B C1B . . 110.9(6) ?
C5B C6B C1B . . 109.7(6) ?
C7B C6B H6B . . 107.9 ?
C5B C6B H6B . . 107.9 ?
C1B C6B H6B . . 107.9 ?
C6B C7B C8B . . 112.2(7) ?
C6B C7B H7B1 . . 109.2 ?
C8B C7B H7B1 . . 109.2 ?
C6B C7B H7B2 . . 109.2 ?
C8B C7B H7B2 . . 109.2 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 111.4(8) ?
C7B C8B H8B1 . . 109.3 ?
C9B C8B H8B1 . . 109.3 ?
C7B C8B H8B2 . . 109.3 ?
C9B C8B H8B2 . . 109.3 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 108.9(8) ?
C10B C9B H9B1 . . 109.9 ?
C8B C9B H9B1 . . 109.9 ?
C10B C9B H9B2 . . 109.9 ?
C8B C9B H9B2 . . 109.9 ?
H9B1 C9B H9B2 . . 108.3 ?
C9B C10B C1B . . 114.9(8) ?
C9B C10B H10C . . 108.6 ?
C1B C10B H10C . . 108.6 ?
C9B C10B H10D . . 108.6 ?
C1B C10B H10D . . 108.6 ?
H10C C10B H10D . . 107.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -178.92(16) ?
C6 C1 C2 C3 . . . . 55.3(2) ?
C1 C2 C3 C4 . . . . -56.4(3) ?
C2 C3 C4 C5 . . . . 54.8(4) ?
C3 C4 C5 C6 . . . . -54.2(3) ?
C4 C5 C6 C7 . . . . -73.5(2) ?
C4 C5 C6 C1 . . . . 52.9(2) ?
C2 C1 C6 C7 . . . . 74.38(19) ?
C10 C1 C6 C7 . . . . -52.86(18) ?
C2 C1 C6 C5 . . . . -52.58(19) ?
C10 C1 C6 C5 . . . . -179.83(15) ?
C5 C6 C7 C8 . . . . -179.43(15) ?
C1 C6 C7 C8 . . . . 54.98(19) ?
C6 C7 C8 C9 . . . . -55.6(2) ?
C7 C8 C9 C10 . . . . 54.6(3) ?
C8 C9 C10 C1 . . . . -54.1(3) ?
C2 C1 C10 C9 . . . . -73.4(2) ?
C6 C1 C10 C9 . . . . 52.9(2) ?
C10B C1B C2B C3B . . . . -178.5(8) ?
C6B C1B C2B C3B . . . . 58.7(10) ?
C1B C2B C3B C4B . . . . -60.9(11) ?
C2B C3B C4B C5B . . . . 58.9(13) ?
C3B C4B C5B C6B . . . . -55.1(13) ?
C4B C5B C6B C7B . . . . -70.8(11) ?
C4B C5B C6B C1B . . . . 53.0(10) ?
C2B C1B C6B C7B . . . . 71.0(9) ?
C10B C1B C6B C7B . . . . -54.4(9) ?
C2B C1B C6B C5B . . . . -53.8(8) ?
C10B C1B C6B C5B . . . . -179.1(7) ?
C5B C6B C7B C8B . . . . -179.9(8) ?
C1B C6B C7B C8B . . . . 56.9(10) ?
C6B C7B C8B C9B . . . . -57.1(11) ?
C7B C8B C9B C10B . . . . 54.0(12) ?
C8B C9B C10B C1B . . . . -55.5(13) ?
C2B C1B C10B C9B . . . . -68.5(11) ?
C6B C1B C10B C9B . . . . 55.5(10) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_190K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305828'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9719(5)
_cell_length_b                   8.2815(3)
_cell_length_c                   18.2151(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.7554(11)
_cell_angle_gamma                90
_cell_volume                     1768.06(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4600
_cell_measurement_theta_min      2.7119
_cell_measurement_theta_max      25.3359
_cell_measurement_temperature    190.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      190.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10451
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1544
_reflns_number_gt                1284
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1134
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         1544
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+0.6983P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.106
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0032(9)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65295(11) 0.37327(18) 0.57922(7) 0.0424(4) Uani d . P D 0.868(2) A 1
H H1 0.6404 0.3548 0.5239 0.051 Uiso calc U P R 0.868(2) A 1
C C2 0.73485(13) 0.2424(3) 0.61659(9) 0.0569(5) Uani d . P D 0.868(2) A 1
H H2A 0.7519 0.2597 0.6715 0.068 Uiso calc U P R 0.868(2) A 1
H H2B 0.8074 0.2508 0.5987 0.068 Uiso calc U P R 0.868(2) A 1
C C3 0.6849(2) 0.0738(2) 0.59946(16) 0.0742(6) Uani d . P D 0.868(2) A 1
H H3A 0.6747 0.0525 0.545 0.089 Uiso calc U P R 0.868(2) A 1
H H3B 0.7389 -0.0074 0.6263 0.089 Uiso calc U P R 0.868(2) A 1
C C4 0.5708(2) 0.0568(2) 0.62298(16) 0.0699(6) Uani d . P D 0.868(2) A 1
H H4A 0.5822 0.0655 0.6782 0.084 Uiso calc U P R 0.868(2) A 1
H H4B 0.538 -0.0508 0.608 0.084 Uiso calc U P R 0.868(2) A 1
C C5 0.48842(13) 0.1876(2) 0.58655(11) 0.0559(5) Uani d . P D 0.868(2) A 1
H H5A 0.417 0.1788 0.6057 0.067 Uiso calc U P R 0.868(2) A 1
H H5B 0.4693 0.1688 0.5317 0.067 Uiso calc U P R 0.868(2) A 1
C C6 0.53579(10) 0.35889(16) 0.60122(7) 0.0411(4) Uani d . P D 0.868(2) A 1
H H6 0.4826 0.4328 0.5674 0.049 Uiso calc U P R 0.868(2) A 1
C C7 0.53988(13) 0.4157(2) 0.68139(10) 0.0485(4) Uani d . P D 0.868(2) A 1
H H7A 0.4622 0.4114 0.6922 0.058 Uiso calc U P R 0.868(2) A 1
H H7B 0.5892 0.3421 0.7167 0.058 Uiso calc U P R 0.868(2) A 1
C C8 0.58568(14) 0.5872(2) 0.69341(12) 0.0596(5) Uani d . P D 0.868(2) A 1
H H8A 0.5911 0.6182 0.7465 0.072 Uiso calc U P R 0.868(2) A 1
H H8B 0.5321 0.6625 0.6618 0.072 Uiso calc U P R 0.868(2) A 1
C C9 0.70295(13) 0.6012(2) 0.67353(11) 0.0590(5) Uani d . P D 0.868(2) A 1
H H9A 0.7284 0.7152 0.6785 0.071 Uiso calc U P R 0.868(2) A 1
H H9B 0.7585 0.5357 0.709 0.071 Uiso calc U P R 0.868(2) A 1
C C10 0.70028(13) 0.5438(3) 0.59380(8) 0.0514(4) Uani d . P D 0.868(2) A 1
H H10A 0.7787 0.5469 0.5841 0.062 Uiso calc U P R 0.868(2) A 1
H H10B 0.6528 0.619 0.5582 0.062 Uiso calc U P R 0.868(2) A 1
C C1B 0.5983(6) 0.3019(10) 0.6786(4) 0.039(2) Uiso d . P D 0.132(2) A 2
H H1B 0.6082 0.2247 0.7216 0.047 Uiso calc U P R 0.132(2) A 2
C C2B 0.5077(9) 0.2364(14) 0.6159(6) 0.047(3) Uiso d . P D 0.132(2) A 2
H H2B1 0.434 0.2296 0.6324 0.056 Uiso calc U P R 0.132(2) A 2
H H2B2 0.4979 0.3097 0.5721 0.056 Uiso calc U P R 0.132(2) A 2
C C3B 0.5417(11) 0.0746(16) 0.5946(7) 0.048(4) Uiso d . P D 0.132(2) A 2
H H3B1 0.4798 0.0281 0.556 0.058 Uiso calc U P R 0.132(2) A 2
H H3B2 0.5538 0.0028 0.639 0.058 Uiso calc U P R 0.132(2) A 2
C C4B 0.6527(10) 0.0836(18) 0.5635(7) 0.062(4) Uiso d . P D 0.132(2) A 2
H H4B1 0.6742 -0.0255 0.549 0.074 Uiso calc U P R 0.132(2) A 2
H H4B2 0.641 0.1538 0.5186 0.074 Uiso calc U P R 0.132(2) A 2
C C5B 0.7447(10) 0.1509(15) 0.6233(6) 0.051(3) Uiso d . P D 0.132(2) A 2
H H5B1 0.8151 0.1626 0.6031 0.061 Uiso calc U P R 0.132(2) A 2
H H5B2 0.7608 0.0736 0.6655 0.061 Uiso calc U P R 0.132(2) A 2
C C6B 0.7137(7) 0.3171(10) 0.6530(5) 0.040(2) Uiso d . P D 0.132(2) A 2
H H6B 0.7737 0.3449 0.698 0.049 Uiso calc U P R 0.132(2) A 2
C C7B 0.7097(9) 0.4500(13) 0.5970(5) 0.041(3) Uiso d . P D 0.132(2) A 2
H H7B1 0.6525 0.4229 0.5513 0.049 Uiso calc U P R 0.132(2) A 2
H H7B2 0.785 0.4584 0.5827 0.049 Uiso calc U P R 0.132(2) A 2
C C8B 0.6798(8) 0.6114(13) 0.6268(8) 0.049(3) Uiso d . P D 0.132(2) A 2
H H8B1 0.6771 0.6949 0.5876 0.058 Uiso calc U P R 0.132(2) A 2
H H8B2 0.7395 0.6425 0.6705 0.058 Uiso calc U P R 0.132(2) A 2
C C9B 0.5636(9) 0.6034(14) 0.6503(8) 0.060(3) Uiso d . P D 0.132(2) A 2
H H9B1 0.5477 0.707 0.6733 0.071 Uiso calc U P R 0.132(2) A 2
H H9B2 0.5022 0.5834 0.6059 0.071 Uiso calc U P R 0.132(2) A 2
C C10B 0.5675(11) 0.4680(14) 0.7061(7) 0.051(3) Uiso d . P D 0.132(2) A 2
H H10C 0.492 0.4602 0.72 0.061 Uiso calc U P R 0.132(2) A 2
H H10D 0.624 0.496 0.752 0.061 Uiso calc U P R 0.132(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.525(2) ?
C1 C2 . 1.525(2) ?
C1 C6 . 1.5399(17) ?
C1 H1 . 1.0 ?
C2 C3 . 1.526(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.519(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.523(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.531(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.526(2) ?
C6 H6 . 1.0 ?
C7 C8 . 1.522(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.524(2) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.522(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C2B . 1.506(12) ?
C1B C10B . 1.534(12) ?
C1B C6B . 1.551(10) ?
C1B H1B . 1.0 ?
C2B C3B . 1.475(14) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.548(14) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.490(13) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.551(12) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.496(11) ?
C6B H6B . 1.0 ?
C7B C8B . 1.513(12) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.538(12) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.507(13) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 113.45(14) ?
C10 C1 C6 . . 110.62(12) ?
C2 C1 C6 . . 111.45(11) ?
C10 C1 H1 . . 107.0 ?
C2 C1 H1 . . 107.0 ?
C6 C1 H1 . . 107.0 ?
C1 C2 C3 . . 111.68(15) ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2B . . 109.3 ?
C3 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 111.37(15) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 110.55(16) ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C5 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.51(15) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 113.05(13) ?
C7 C6 C1 . . 111.84(11) ?
C5 C6 C1 . . 110.55(11) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.47(13) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 111.05(13) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.20(14) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.99(13) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C2B C1B C10B . . 112.7(8) ?
C2B C1B C6B . . 110.5(7) ?
C10B C1B C6B . . 108.2(7) ?
C2B C1B H1B . . 108.4 ?
C10B C1B H1B . . 108.4 ?
C6B C1B H1B . . 108.4 ?
C3B C2B C1B . . 109.4(9) ?
C3B C2B H2B1 . . 109.8 ?
C1B C2B H2B1 . . 109.8 ?
C3B C2B H2B2 . . 109.8 ?
C1B C2B H2B2 . . 109.8 ?
H2B1 C2B H2B2 . . 108.2 ?
C2B C3B C4B . . 110.9(10) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.1 ?
C5B C4B C3B . . 108.2(10) ?
C5B C4B H4B1 . . 110.1 ?
C3B C4B H4B1 . . 110.1 ?
C5B C4B H4B2 . . 110.1 ?
C3B C4B H4B2 . . 110.1 ?
H4B1 C4B H4B2 . . 108.4 ?
C4B C5B C6B . . 113.2(9) ?
C4B C5B H5B1 . . 108.9 ?
C6B C5B H5B1 . . 108.9 ?
C4B C5B H5B2 . . 108.9 ?
C6B C5B H5B2 . . 108.9 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C1B . . 111.0(7) ?
C7B C6B C5B . . 113.0(8) ?
C1B C6B C5B . . 108.9(7) ?
C7B C6B H6B . . 107.9 ?
C1B C6B H6B . . 107.9 ?
C5B C6B H6B . . 107.9 ?
C6B C7B C8B . . 112.4(8) ?
C6B C7B H7B1 . . 109.1 ?
C8B C7B H7B1 . . 109.1 ?
C6B C7B H7B2 . . 109.1 ?
C8B C7B H7B2 . . 109.1 ?
H7B1 C7B H7B2 . . 107.8 ?
C7B C8B C9B . . 110.9(8) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.1 ?
C10B C9B C8B . . 108.3(9) ?
C10B C9B H9B1 . . 110.0 ?
C8B C9B H9B1 . . 110.0 ?
C10B C9B H9B2 . . 110.0 ?
C8B C9B H9B2 . . 110.0 ?
H9B1 C9B H9B2 . . 108.4 ?
C9B C10B C1B . . 115.1(9) ?
C9B C10B H10C . . 108.5 ?
C1B C10B H10C . . 108.5 ?
C9B C10B H10D . . 108.5 ?
C1B C10B H10D . . 108.5 ?
H10C C10B H10D . . 107.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.05(14) ?
C6 C1 C2 C3 . . . . 55.30(17) ?
C1 C2 C3 C4 . . . . -56.6(2) ?
C2 C3 C4 C5 . . . . 55.2(3) ?
C3 C4 C5 C6 . . . . -54.5(3) ?
C4 C5 C6 C7 . . . . -73.09(19) ?
C4 C5 C6 C1 . . . . 53.2(2) ?
C10 C1 C6 C7 . . . . -53.08(15) ?
C2 C1 C6 C7 . . . . 74.13(16) ?
C10 C1 C6 C5 . . . . -179.99(13) ?
C2 C1 C6 C5 . . . . -52.79(16) ?
C5 C6 C7 C8 . . . . -179.12(13) ?
C1 C6 C7 C8 . . . . 55.33(16) ?
C6 C7 C8 C9 . . . . -56.1(2) ?
C7 C8 C9 C10 . . . . 55.3(2) ?
C8 C9 C10 C1 . . . . -54.5(2) ?
C2 C1 C10 C9 . . . . -73.08(18) ?
C6 C1 C10 C9 . . . . 53.01(18) ?
C10B C1B C2B C3B . . . . -178.0(9) ?
C6B C1B C2B C3B . . . . 60.7(11) ?
C1B C2B C3B C4B . . . . -63.2(12) ?
C2B C3B C4B C5B . . . . 60.2(14) ?
C3B C4B C5B C6B . . . . -55.7(14) ?
C2B C1B C6B C7B . . . . 70.2(10) ?
C10B C1B C6B C7B . . . . -53.6(10) ?
C2B C1B C6B C5B . . . . -54.8(9) ?
C10B C1B C6B C5B . . . . -178.6(8) ?
C4B C5B C6B C7B . . . . -69.7(12) ?
C4B C5B C6B C1B . . . . 54.1(11) ?
C1B C6B C7B C8B . . . . 57.5(11) ?
C5B C6B C7B C8B . . . . -179.9(9) ?
C6B C7B C8B C9B . . . . -58.3(13) ?
C7B C8B C9B C10B . . . . 55.4(13) ?
C8B C9B C10B C1B . . . . -56.4(14) ?
C2B C1B C10B C9B . . . . -67.0(13) ?
C6B C1B C10B C9B . . . . 55.4(12) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_210K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305831'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_c_Dec_k180K_210K_hu_aP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.935 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2864(7)
_cell_length_b                   10.6979(7)
_cell_length_c                   11.9743(10)
_cell_angle_alpha                112.477(2)
_cell_angle_beta                 90.024(3)
_cell_angle_gamma                112.708(3)
_cell_volume                     891.07(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4136
_cell_measurement_theta_min      2.7058
_cell_measurement_theta_max      25.2817
_cell_measurement_temperature    210.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      210.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10958
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2954
_reflns_number_gt                2216
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1557
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         2954
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+0.1967P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.129
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7416(3) 0.2039(2) 0.56697(17) 0.0478(5) Uani d . P . 0.827(3) A 1
H H1A 0.6365 0.138 0.588 0.057 Uiso calc U P R 0.827(3) A 1
C C2A 0.7646(3) 0.3632(3) 0.64159(19) 0.0571(6) Uani d . P . 0.827(3) A 1
H H2A1 0.7805 0.3851 0.7292 0.069 Uiso calc U P R 0.827(3) A 1
H H2A2 0.8717 0.4323 0.6266 0.069 Uiso calc U P R 0.827(3) A 1
C C3A 0.6053(5) 0.3871(4) 0.6082(2) 0.0678(7) Uani d . P . 0.827(3) A 1
H H3A1 0.6276 0.4918 0.6541 0.081 Uiso calc U P R 0.827(3) A 1
H H3A2 0.5007 0.3263 0.6319 0.081 Uiso calc U P R 0.827(3) A 1
C C4A 0.5680(4) 0.3456(3) 0.4713(2) 0.0658(7) Uani d . P . 0.827(3) A 1
H H4A1 0.6663 0.4145 0.4494 0.079 Uiso calc U P R 0.827(3) A 1
H H4A2 0.4595 0.355 0.4518 0.079 Uiso calc U P R 0.827(3) A 1
C C5A 0.5457(4) 0.1867(3) 0.3961(2) 0.0597(6) Uani d . P . 0.827(3) A 1
H H5A1 0.5313 0.1663 0.3088 0.072 Uiso calc U P R 0.827(3) A 1
H H5A2 0.4373 0.1175 0.4097 0.072 Uiso calc U P R 0.827(3) A 1
C C6A 0.7025(3) 0.1582(2) 0.42836(17) 0.0492(6) Uani d . P . 0.827(3) A 1
H H6A 0.6664 0.0494 0.3875 0.059 Uiso calc U P R 0.827(3) A 1
C C7A 0.8681(4) 0.2313(3) 0.3812(2) 0.0654(7) Uani d . P . 0.827(3) A 1
H H7A1 0.8407 0.198 0.2922 0.079 Uiso calc U P R 0.827(3) A 1
H H7A2 0.9099 0.3398 0.4201 0.079 Uiso calc U P R 0.827(3) A 1
C C8A 1.0113(8) 0.1876(9) 0.4117(6) 0.117(3) Uani d . P . 0.827(3) A 1
H H8A1 1.1156 0.2279 0.3766 0.14 Uiso calc U P R 0.827(3) A 1
H H8A2 0.9669 0.0789 0.3746 0.14 Uiso calc U P R 0.827(3) A 1
C C9A 1.0656(4) 0.2464(5) 0.5505(3) 0.0788(10) Uani d . P . 0.827(3) A 1
H H9A1 1.1107 0.3551 0.5889 0.095 Uiso calc U P R 0.827(3) A 1
H H9A2 1.159 0.2187 0.5685 0.095 Uiso calc U P R 0.827(3) A 1
C C10A 0.8994(3) 0.1761(4) 0.5995(2) 0.0644(7) Uani d . P . 0.827(3) A 1
H H10A 0.8643 0.0684 0.5665 0.077 Uiso calc U P R 0.827(3) A 1
H H10B 0.9289 0.2158 0.689 0.077 Uiso calc U P R 0.827(3) A 1
C C1C 0.8758(12) 0.3565(10) 0.5797(8) 0.045(2) Uiso d . P . 0.173(3) A 2
H H1C 0.9944 0.4412 0.6112 0.054 Uiso calc U P R 0.173(3) A 2
C C2C 0.740(2) 0.4121(17) 0.6388(13) 0.059(4) Uiso d . P . 0.173(3) A 2
H H2C1 0.7619 0.4374 0.7268 0.071 Uiso calc U P R 0.173(3) A 2
H H2C2 0.7601 0.5039 0.6299 0.071 Uiso calc U P R 0.173(3) A 2
C C3C 0.5485(17) 0.3051(18) 0.5882(12) 0.068(4) Uiso d . P . 0.173(3) A 2
H H3C1 0.4713 0.3533 0.6265 0.082 Uiso calc U P R 0.173(3) A 2
H H3C2 0.5212 0.2179 0.6063 0.082 Uiso calc U P R 0.173(3) A 2
C C4C 0.5157(16) 0.2571(19) 0.4503(12) 0.056(3) Uiso d . P . 0.173(3) A 2
H H4C1 0.5279 0.3428 0.4334 0.067 Uiso calc U P R 0.173(3) A 2
H H4C2 0.3939 0.181 0.4159 0.067 Uiso calc U P R 0.173(3) A 2
C C5C 0.6454(17) 0.1948(13) 0.3876(11) 0.051(3) Uiso d . P . 0.173(3) A 2
H H5C1 0.6268 0.1044 0.3988 0.062 Uiso calc U P R 0.173(3) A 2
H H5C2 0.622 0.1678 0.2994 0.062 Uiso calc U P R 0.173(3) A 2
C C6C 0.8348(12) 0.3067(12) 0.4396(9) 0.047(2) Uiso d . P . 0.173(3) A 2
H H6C 0.8534 0.3951 0.4236 0.056 Uiso calc U P R 0.173(3) A 2
C C7C 0.964(2) 0.2421(15) 0.3784(13) 0.059(3) Uiso d . P . 0.173(3) A 2
H H7C1 0.8967 0.1612 0.2992 0.071 Uiso calc U P R 0.173(3) A 2
H H7C2 1.0536 0.3201 0.3597 0.071 Uiso calc U P R 0.173(3) A 2
C C8C 1.042(4) 0.196(3) 0.420(2) 0.061(5) Uiso d . P . 0.173(3) A 2
H H8C1 1.1682 0.254 0.423 0.073 Uiso calc U P R 0.173(3) A 2
H H8C2 1.012 0.094 0.3606 0.073 Uiso calc U P R 0.173(3) A 2
C C9C 1.020(2) 0.1931(17) 0.5546(14) 0.055(4) Uiso d . P . 0.173(3) A 2
H H9C1 0.9942 0.0923 0.5465 0.066 Uiso calc U P R 0.173(3) A 2
H H9C2 1.1332 0.2606 0.6104 0.066 Uiso calc U P R 0.173(3) A 2
C C10C 0.8816(19) 0.2346(16) 0.6105(12) 0.057(4) Uiso d . P . 0.173(3) A 2
H H10E 0.9073 0.2692 0.6997 0.068 Uiso calc U P R 0.173(3) A 2
H H10F 0.7663 0.1481 0.5792 0.068 Uiso calc U P R 0.173(3) A 2
C C1B 0.5377(3) 0.7959(2) 0.93281(17) 0.0473(5) Uani d . P . 0.822(3) B 1
H H1B 0.4982 0.862 0.9121 0.057 Uiso calc U P R 0.822(3) B 1
C C2B 0.4015(4) 0.6372(3) 0.85842(19) 0.0563(6) Uani d . P . 0.822(3) B 1
H H2B1 0.3954 0.6155 0.7709 0.068 Uiso calc U P R 0.822(3) B 1
H H2B2 0.4398 0.568 0.8731 0.068 Uiso calc U P R 0.822(3) B 1
C C3B 0.2181(3) 0.6127(4) 0.8916(2) 0.0679(7) Uani d . P . 0.822(3) B 1
H H3B1 0.1364 0.5078 0.8457 0.081 Uiso calc U P R 0.822(3) B 1
H H3B2 0.1735 0.6731 0.8678 0.081 Uiso calc U P R 0.822(3) B 1
C C4B 0.2224(3) 0.6544(3) 1.0288(2) 0.0651(7) Uani d . P . 0.822(3) B 1
H H4B1 0.1046 0.6454 1.0483 0.078 Uiso calc U P R 0.822(3) B 1
H H4B2 0.2515 0.5852 1.0507 0.078 Uiso calc U P R 0.822(3) B 1
C C5B 0.3592(4) 0.8131(3) 1.1039(2) 0.0587(6) Uani d . P . 0.822(3) B 1
H H5B1 0.3655 0.8333 1.1912 0.07 Uiso calc U P R 0.822(3) B 1
H H5B2 0.3199 0.8825 1.0907 0.07 Uiso calc U P R 0.822(3) B 1
C C6B 0.5445(3) 0.8414(2) 1.07143(17) 0.0487(6) Uani d . P . 0.822(3) B 1
H H6B 0.617 0.9503 1.1123 0.058 Uiso calc U P R 0.822(3) B 1
C C7B 0.6369(4) 0.7687(3) 1.1187(2) 0.0649(7) Uani d . P . 0.822(3) B 1
H H7B1 0.571 0.6602 1.0794 0.078 Uiso calc U P R 0.822(3) B 1
H H7B2 0.6419 0.8016 1.2075 0.078 Uiso calc U P R 0.822(3) B 1
C C8B 0.8251(10) 0.8137(9) 1.0889(6) 0.117(3) Uani d . P . 0.822(3) B 1
H H8B1 0.8899 0.7741 1.1243 0.141 Uiso calc U P R 0.822(3) B 1
H H8B2 0.8885 0.9225 1.1255 0.141 Uiso calc U P R 0.822(3) B 1
C C9B 0.8192(5) 0.7536(6) 0.9496(3) 0.0788(10) Uani d . P . 0.822(3) B 1
H H9B1 0.94 0.7802 0.9309 0.095 Uiso calc U P R 0.822(3) B 1
H H9B2 0.7547 0.6449 0.9117 0.095 Uiso calc U P R 0.822(3) B 1
C C10B 0.7240(4) 0.8245(4) 0.9004(2) 0.0648(7) Uani d . P . 0.822(3) B 1
H H10C 0.7142 0.7851 0.811 0.078 Uiso calc U P R 0.822(3) B 1
H H10D 0.7961 0.9322 0.9338 0.078 Uiso calc U P R 0.822(3) B 1
C C1D 0.5190(12) 0.6427(10) 0.9195(8) 0.049(2) Uiso d . P . 0.178(3) B 2
H H1D 0.5538 0.5584 0.8884 0.059 Uiso calc U P R 0.178(3) B 2
C C2D 0.330(2) 0.5876(16) 0.8610(12) 0.059(4) Uiso d . P . 0.178(3) B 2
H H2D1 0.3261 0.5627 0.7731 0.071 Uiso calc U P R 0.178(3) B 2
H H2D2 0.2584 0.4954 0.8696 0.071 Uiso calc U P R 0.178(3) B 2
C C3D 0.2429(17) 0.6934(17) 0.9115(12) 0.065(4) Uiso d . P . 0.178(3) B 2
H H3D1 0.1174 0.644 0.8733 0.077 Uiso calc U P R 0.178(3) B 2
H H3D2 0.301 0.7803 0.8928 0.077 Uiso calc U P R 0.178(3) B 2
C C4D 0.2585(19) 0.7424(18) 1.0489(12) 0.056(3) Uiso d . P . 0.178(3) B 2
H H4D1 0.1867 0.6571 1.0666 0.068 Uiso calc U P R 0.178(3) B 2
H H4D2 0.2118 0.8181 1.0829 0.068 Uiso calc U P R 0.178(3) B 2
C C5D 0.4506(18) 0.8061(13) 1.1103(11) 0.051(3) Uiso d . P . 0.178(3) B 2
H H5D1 0.5209 0.895 1.0968 0.061 Uiso calc U P R 0.178(3) B 2
H H5D2 0.4561 0.8358 1.1989 0.061 Uiso calc U P R 0.178(3) B 2
C C6D 0.5286(13) 0.6948(11) 1.0604(9) 0.049(2) Uiso d . P . 0.178(3) B 2
H H6D 0.4588 0.6071 1.0771 0.058 Uiso calc U P R 0.178(3) B 2
C C7D 0.723(2) 0.7603(15) 1.1234(12) 0.060(3) Uiso d . P . 0.178(3) B 2
H H7D1 0.7394 0.8449 1.2008 0.072 Uiso calc U P R 0.178(3) B 2
H H7D2 0.7361 0.6847 1.1452 0.072 Uiso calc U P R 0.178(3) B 2
C C8D 0.838(4) 0.799(3) 1.078(3) 0.063(5) Uiso d . P . 0.178(3) B 2
H H8D1 0.9022 0.7378 1.0714 0.075 Uiso calc U P R 0.178(3) B 2
H H8D2 0.9163 0.9005 1.1361 0.075 Uiso calc U P R 0.178(3) B 2
C C9D 0.825(2) 0.8070(19) 0.9453(15) 0.062(4) Uiso d . P . 0.178(3) B 2
H H9D1 0.9011 0.9083 0.9551 0.074 Uiso calc U P R 0.178(3) B 2
H H9D2 0.8716 0.7399 0.8891 0.074 Uiso calc U P R 0.178(3) B 2
C C10D 0.6482(17) 0.7673(14) 0.8909(11) 0.052(3) Uiso d . P . 0.178(3) B 2
H H10G 0.6395 0.7349 0.8019 0.063 Uiso calc U P R 0.178(3) B 2
H H10H 0.6195 0.8539 0.9239 0.063 Uiso calc U P R 0.178(3) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.525(4) ?
C1A C10A . 1.529(3) ?
C1A C6A . 1.535(3) ?
C1A H1A . 0.99 ?
C2A C3A . 1.519(4) ?
C2A H2A1 . 0.98 ?
C2A H2A2 . 0.98 ?
C3A C4A . 1.523(3) ?
C3A H3A1 . 0.98 ?
C3A H3A2 . 0.98 ?
C4A C5A . 1.523(3) ?
C4A H4A1 . 0.98 ?
C4A H4A2 . 0.98 ?
C5A C6A . 1.524(3) ?
C5A H5A1 . 0.98 ?
C5A H5A2 . 0.98 ?
C6A C7A . 1.525(3) ?
C6A H6A . 0.99 ?
C7A C8A . 1.522(7) ?
C7A H7A1 . 0.98 ?
C7A H7A2 . 0.98 ?
C8A C9A . 1.531(7) ?
C8A H8A1 . 0.98 ?
C8A H8A2 . 0.98 ?
C9A C10A . 1.531(4) ?
C9A H9A1 . 0.98 ?
C9A H9A2 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C1C C10C . 1.503(16) ?
C1C C2C . 1.520(16) ?
C1C C6C . 1.546(13) ?
C1C H1C . 0.99 ?
C2C C3C . 1.51(2) ?
C2C H2C1 . 0.98 ?
C2C H2C2 . 0.98 ?
C3C C4C . 1.519(18) ?
C3C H3C1 . 0.98 ?
C3C H3C2 . 0.98 ?
C4C C5C . 1.528(16) ?
C4C H4C1 . 0.98 ?
C4C H4C2 . 0.98 ?
C5C C6C . 1.504(16) ?
C5C H5C1 . 0.98 ?
C5C H5C2 . 0.98 ?
C6C C7C . 1.532(16) ?
C6C H6C . 0.99 ?
C7C C8C . 1.15(3) ?
C7C H7C1 . 0.98 ?
C7C H7C2 . 0.98 ?
C8C C9C . 1.64(3) ?
C8C H8C1 . 0.98 ?
C8C H8C2 . 0.98 ?
C9C C10C . 1.46(2) ?
C9C H9C1 . 0.98 ?
C9C H9C2 . 0.98 ?
C10C H10E . 0.98 ?
C10C H10F . 0.98 ?
C1B C2B . 1.521(4) ?
C1B C10B . 1.534(3) ?
C1B C6B . 1.535(3) ?
C1B H1B . 0.99 ?
C2B C3B . 1.520(4) ?
C2B H2B1 . 0.98 ?
C2B H2B2 . 0.98 ?
C3B C4B . 1.526(3) ?
C3B H3B1 . 0.98 ?
C3B H3B2 . 0.98 ?
C4B C5B . 1.524(3) ?
C4B H4B1 . 0.98 ?
C4B H4B2 . 0.98 ?
C5B C6B . 1.527(3) ?
C5B H5B1 . 0.98 ?
C5B H5B2 . 0.98 ?
C6B C7B . 1.519(3) ?
C6B H6B . 0.99 ?
C7B C8B . 1.531(8) ?
C7B H7B1 . 0.98 ?
C7B H7B2 . 0.98 ?
C8B C9B . 1.534(8) ?
C8B H8B1 . 0.98 ?
C8B H8B2 . 0.98 ?
C9B C10B . 1.532(4) ?
C9B H9B1 . 0.98 ?
C9B H9B2 . 0.98 ?
C10B H10C . 0.98 ?
C10B H10D . 0.98 ?
C1D C2D . 1.506(16) ?
C1D C10D . 1.513(15) ?
C1D C6D . 1.552(13) ?
C1D H1D . 0.99 ?
C2D C3D . 1.506(19) ?
C2D H2D1 . 0.98 ?
C2D H2D2 . 0.98 ?
C3D C4D . 1.512(17) ?
C3D H3D1 . 0.98 ?
C3D H3D2 . 0.98 ?
C4D C5D . 1.522(16) ?
C4D H4D1 . 0.98 ?
C4D H4D2 . 0.98 ?
C5D C6D . 1.498(15) ?
C5D H5D1 . 0.98 ?
C5D H5D2 . 0.98 ?
C6D C7D . 1.545(16) ?
C6D H6D . 0.99 ?
C7D C8D . 1.12(3) ?
C7D H7D1 . 0.98 ?
C7D H7D2 . 0.98 ?
C8D C9D . 1.62(3) ?
C8D H8D1 . 0.98 ?
C8D H8D2 . 0.98 ?
C9D C10D . 1.44(2) ?
C9D H9D1 . 0.98 ?
C9D H9D2 . 0.98 ?
C10D H10G . 0.98 ?
C10D H10H . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.7(2) ?
C2A C1A C6A . . 112.07(17) ?
C10A C1A C6A . . 110.73(17) ?
C2A C1A H1A . . 107.0 ?
C10A C1A H1A . . 107.0 ?
C6A C1A H1A . . 107.0 ?
C3A C2A C1A . . 111.5(2) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.44(18) ?
C2A C3A H3A1 . . 109.3 ?
C4A C3A H3A1 . . 109.3 ?
C2A C3A H3A2 . . 109.3 ?
C4A C3A H3A2 . . 109.3 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 111.1(2) ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 113.04(18) ?
C4A C5A H5A1 . . 109.0 ?
C6A C5A H5A1 . . 109.0 ?
C4A C5A H5A2 . . 109.0 ?
C6A C5A H5A2 . . 109.0 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.2(2) ?
C5A C6A C1A . . 110.69(17) ?
C7A C6A C1A . . 111.53(16) ?
C5A C6A H6A . . 107.0 ?
C7A C6A H6A . . 107.0 ?
C1A C6A H6A . . 107.0 ?
C8A C7A C6A . . 108.5(3) ?
C8A C7A H7A1 . . 110.0 ?
C6A C7A H7A1 . . 110.0 ?
C8A C7A H7A2 . . 110.0 ?
C6A C7A H7A2 . . 110.0 ?
H7A1 C7A H7A2 . . 108.4 ?
C7A C8A C9A . . 111.4(4) ?
C7A C8A H8A1 . . 109.4 ?
C9A C8A H8A1 . . 109.4 ?
C7A C8A H8A2 . . 109.4 ?
C9A C8A H8A2 . . 109.4 ?
H8A1 C8A H8A2 . . 108.0 ?
C8A C9A C10A . . 107.0(3) ?
C8A C9A H9A1 . . 110.3 ?
C10A C9A H9A1 . . 110.3 ?
C8A C9A H9A2 . . 110.3 ?
C10A C9A H9A2 . . 110.3 ?
H9A1 C9A H9A2 . . 108.6 ?
C1A C10A C9A . . 113.9(2) ?
C1A C10A H10A . . 108.8 ?
C9A C10A H10A . . 108.8 ?
C1A C10A H10B . . 108.8 ?
C9A C10A H10B . . 108.8 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C2C . . 112.5(10) ?
C10C C1C C6C . . 111.8(9) ?
C2C C1C C6C . . 108.7(8) ?
C10C C1C H1C . . 107.9 ?
C2C C1C H1C . . 107.9 ?
C6C C1C H1C . . 107.9 ?
C3C C2C C1C . . 115.7(12) ?
C3C C2C H2C1 . . 108.4 ?
C1C C2C H2C1 . . 108.4 ?
C3C C2C H2C2 . . 108.4 ?
C1C C2C H2C2 . . 108.4 ?
H2C1 C2C H2C2 . . 107.4 ?
C2C C3C C4C . . 109.0(11) ?
C2C C3C H3C1 . . 109.9 ?
C4C C3C H3C1 . . 109.9 ?
C2C C3C H3C2 . . 109.9 ?
C4C C3C H3C2 . . 109.9 ?
H3C1 C3C H3C2 . . 108.3 ?
C3C C4C C5C . . 111.9(10) ?
C3C C4C H4C1 . . 109.2 ?
C5C C4C H4C1 . . 109.2 ?
C3C C4C H4C2 . . 109.2 ?
C5C C4C H4C2 . . 109.2 ?
H4C1 C4C H4C2 . . 107.9 ?
C6C C5C C4C . . 111.2(10) ?
C6C C5C H5C1 . . 109.4 ?
C4C C5C H5C1 . . 109.4 ?
C6C C5C H5C2 . . 109.4 ?
C4C C5C H5C2 . . 109.4 ?
H5C1 C5C H5C2 . . 108.0 ?
C5C C6C C7C . . 110.9(10) ?
C5C C6C C1C . . 111.2(8) ?
C7C C6C C1C . . 109.0(8) ?
C5C C6C H6C . . 108.6 ?
C7C C6C H6C . . 108.6 ?
C1C C6C H6C . . 108.6 ?
C8C C7C C6C . . 125.9(16) ?
C8C C7C H7C1 . . 105.8 ?
C6C C7C H7C1 . . 105.8 ?
C8C C7C H7C2 . . 105.8 ?
C6C C7C H7C2 . . 105.8 ?
H7C1 C7C H7C2 . . 106.2 ?
C7C C8C C9C . . 121.(2) ?
C7C C8C H8C1 . . 107.0 ?
C9C C8C H8C1 . . 107.0 ?
C7C C8C H8C2 . . 107.0 ?
C9C C8C H8C2 . . 107.0 ?
H8C1 C8C H8C2 . . 106.8 ?
C10C C9C C8C . . 115.5(15) ?
C10C C9C H9C1 . . 108.4 ?
C8C C9C H9C1 . . 108.4 ?
C10C C9C H9C2 . . 108.4 ?
C8C C9C H9C2 . . 108.4 ?
H9C1 C9C H9C2 . . 107.5 ?
C9C C10C C1C . . 108.7(11) ?
C9C C10C H10E . . 110.0 ?
C1C C10C H10E . . 110.0 ?
C9C C10C H10F . . 110.0 ?
C1C C10C H10F . . 110.0 ?
H10E C10C H10F . . 108.3 ?
C2B C1B C10B . . 113.1(2) ?
C2B C1B C6B . . 112.03(17) ?
C10B C1B C6B . . 110.56(17) ?
C2B C1B H1B . . 106.9 ?
C10B C1B H1B . . 106.9 ?
C6B C1B H1B . . 106.9 ?
C3B C2B C1B . . 111.9(2) ?
C3B C2B H2B1 . . 109.2 ?
C1B C2B H2B1 . . 109.2 ?
C3B C2B H2B2 . . 109.2 ?
C1B C2B H2B2 . . 109.2 ?
H2B1 C2B H2B2 . . 107.9 ?
C2B C3B C4B . . 111.38(18) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C5B C4B C3B . . 111.1(2) ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 113.16(18) ?
C4B C5B H5B1 . . 108.9 ?
C6B C5B H5B1 . . 108.9 ?
C4B C5B H5B2 . . 108.9 ?
C6B C5B H5B2 . . 108.9 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.1(2) ?
C7B C6B C1B . . 111.77(16) ?
C5B C6B C1B . . 110.68(17) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C6B C7B C8B . . 108.4(3) ?
C6B C7B H7B1 . . 110.0 ?
C8B C7B H7B1 . . 110.0 ?
C6B C7B H7B2 . . 110.0 ?
C8B C7B H7B2 . . 110.0 ?
H7B1 C7B H7B2 . . 108.4 ?
C7B C8B C9B . . 110.6(4) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.1 ?
C10B C9B C8B . . 107.1(4) ?
C10B C9B H9B1 . . 110.3 ?
C8B C9B H9B1 . . 110.3 ?
C10B C9B H9B2 . . 110.3 ?
C8B C9B H9B2 . . 110.3 ?
H9B1 C9B H9B2 . . 108.6 ?
C9B C10B C1B . . 113.5(2) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C2D C1D C10D . . 113.1(9) ?
C2D C1D C6D . . 108.7(8) ?
C10D C1D C6D . . 110.1(8) ?
C2D C1D H1D . . 108.2 ?
C10D C1D H1D . . 108.2 ?
C6D C1D H1D . . 108.2 ?
C3D C2D C1D . . 116.1(11) ?
C3D C2D H2D1 . . 108.3 ?
C1D C2D H2D1 . . 108.3 ?
C3D C2D H2D2 . . 108.3 ?
C1D C2D H2D2 . . 108.3 ?
H2D1 C2D H2D2 . . 107.4 ?
C2D C3D C4D . . 109.3(10) ?
C2D C3D H3D1 . . 109.8 ?
C4D C3D H3D1 . . 109.8 ?
C2D C3D H3D2 . . 109.8 ?
C4D C3D H3D2 . . 109.8 ?
H3D1 C3D H3D2 . . 108.3 ?
C3D C4D C5D . . 111.3(10) ?
C3D C4D H4D1 . . 109.4 ?
C5D C4D H4D1 . . 109.4 ?
C3D C4D H4D2 . . 109.4 ?
C5D C4D H4D2 . . 109.4 ?
H4D1 C4D H4D2 . . 108.0 ?
C6D C5D C4D . . 111.4(10) ?
C6D C5D H5D1 . . 109.3 ?
C4D C5D H5D1 . . 109.3 ?
C6D C5D H5D2 . . 109.3 ?
C4D C5D H5D2 . . 109.3 ?
H5D1 C5D H5D2 . . 108.0 ?
C5D C6D C7D . . 111.0(10) ?
C5D C6D C1D . . 110.8(8) ?
C7D C6D C1D . . 109.7(8) ?
C5D C6D H6D . . 108.4 ?
C7D C6D H6D . . 108.4 ?
C1D C6D H6D . . 108.4 ?
C8D C7D C6D . . 122.2(17) ?
C8D C7D H7D1 . . 106.8 ?
C6D C7D H7D1 . . 106.8 ?
C8D C7D H7D2 . . 106.8 ?
C6D C7D H7D2 . . 106.8 ?
H7D1 C7D H7D2 . . 106.6 ?
C7D C8D C9D . . 126.(2) ?
C7D C8D H8D1 . . 105.8 ?
C9D C8D H8D1 . . 105.8 ?
C7D C8D H8D2 . . 105.8 ?
C9D C8D H8D2 . . 105.8 ?
H8D1 C8D H8D2 . . 106.2 ?
C10D C9D C8D . . 113.8(15) ?
C10D C9D H9D1 . . 108.8 ?
C8D C9D H9D1 . . 108.8 ?
C10D C9D H9D2 . . 108.8 ?
C8D C9D H9D2 . . 108.8 ?
H9D1 C9D H9D2 . . 107.7 ?
C9D C10D C1D . . 109.0(10) ?
C9D C10D H10G . . 109.9 ?
C1D C10D H10G . . 109.9 ?
C9D C10D H10H . . 109.9 ?
C1D C10D H10H . . 109.9 ?
H10G C10D H10H . . 108.3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.4(2) ?
C6A C1A C2A C3A . . . . 54.8(2) ?
C1A C2A C3A C4A . . . . -55.6(3) ?
C2A C3A C4A C5A . . . . 54.9(4) ?
C3A C4A C5A C6A . . . . -54.3(4) ?
C4A C5A C6A C7A . . . . -73.1(3) ?
C4A C5A C6A C1A . . . . 53.0(3) ?
C2A C1A C6A C5A . . . . -52.9(2) ?
C10A C1A C6A C5A . . . . -179.7(2) ?
C2A C1A C6A C7A . . . . 74.1(2) ?
C10A C1A C6A C7A . . . . -52.7(3) ?
C5A C6A C7A C8A . . . . -176.6(3) ?
C1A C6A C7A C8A . . . . 57.8(3) ?
C6A C7A C8A C9A . . . . -63.1(5) ?
C7A C8A C9A C10A . . . . 60.8(6) ?
C2A C1A C10A C9A . . . . -73.8(3) ?
C6A C1A C10A C9A . . . . 52.6(3) ?
C8A C9A C10A C1A . . . . -55.6(5) ?
C10C C1C C2C C3C . . . . -69.9(15) ?
C6C C1C C2C C3C . . . . 54.5(14) ?
C1C C2C C3C C4C . . . . -54.6(17) ?
C2C C3C C4C C5C . . . . 54.0(17) ?
C3C C4C C5C C6C . . . . -57.5(15) ?
C4C C5C C6C C7C . . . . 178.6(10) ?
C4C C5C C6C C1C . . . . 57.2(13) ?
C10C C1C C6C C5C . . . . 70.6(12) ?
C2C C1C C6C C5C . . . . -54.2(12) ?
C10C C1C C6C C7C . . . . -52.0(11) ?
C2C C1C C6C C7C . . . . -176.8(10) ?
C5C C6C C7C C8C . . . . -101.(2) ?
C1C C6C C7C C8C . . . . 21.(2) ?
C6C C7C C8C C9C . . . . 1.(3) ?
C7C C8C C9C C10C . . . . 7.(3) ?
C8C C9C C10C C1C . . . . -36.5(18) ?
C2C C1C C10C C9C . . . . -177.6(11) ?
C6C C1C C10C C9C . . . . 59.8(13) ?
C10B C1B C2B C3B . . . . -179.4(2) ?
C6B C1B C2B C3B . . . . 54.8(2) ?
C1B C2B C3B C4B . . . . -55.3(3) ?
C2B C3B C4B C5B . . . . 54.4(4) ?
C3B C4B C5B C6B . . . . -54.0(4) ?
C4B C5B C6B C7B . . . . -73.4(3) ?
C4B C5B C6B C1B . . . . 52.9(3) ?
C2B C1B C6B C7B . . . . 74.2(2) ?
C10B C1B C6B C7B . . . . -53.0(3) ?
C2B C1B C6B C5B . . . . -52.8(2) ?
C10B C1B C6B C5B . . . . -180.0(2) ?
C5B C6B C7B C8B . . . . -176.0(3) ?
C1B C6B C7B C8B . . . . 58.3(4) ?
C6B C7B C8B C9B . . . . -63.6(6) ?
C7B C8B C9B C10B . . . . 61.6(7) ?
C8B C9B C10B C1B . . . . -56.5(5) ?
C2B C1B C10B C9B . . . . -73.8(3) ?
C6B C1B C10B C9B . . . . 52.8(3) ?
C10D C1D C2D C3D . . . . -69.2(15) ?
C6D C1D C2D C3D . . . . 53.5(14) ?
C1D C2D C3D C4D . . . . -54.0(17) ?
C2D C3D C4D C5D . . . . 53.9(16) ?
C3D C4D C5D C6D . . . . -58.5(14) ?
C4D C5D C6D C7D . . . . -179.9(10) ?
C4D C5D C6D C1D . . . . 57.9(12) ?
C2D C1D C6D C5D . . . . -53.8(12) ?
C10D C1D C6D C5D . . . . 70.6(11) ?
C2D C1D C6D C7D . . . . -176.7(10) ?
C10D C1D C6D C7D . . . . -52.3(11) ?
C5D C6D C7D C8D . . . . -103.(2) ?
C1D C6D C7D C8D . . . . 20.(2) ?
C6D C7D C8D C9D . . . . 5.(4) ?
C7D C8D C9D C10D . . . . 4.(4) ?
C8D C9D C10D C1D . . . . -36.8(19) ?
C2D C1D C10D C9D . . . . -177.1(11) ?
C6D C1D C10D C9D . . . . 61.0(13) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_180K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305826'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9744(4)
_cell_length_b                   8.2815(3)
_cell_length_c                   18.1491(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.6636(10)
_cell_angle_gamma                90
_cell_volume                     1762.61(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4820
_cell_measurement_theta_min      2.7135
_cell_measurement_theta_max      25.2498
_cell_measurement_temperature    180.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      180.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10445
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1539
_reflns_number_gt                1303
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1144
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         1539
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.7036P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.128
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0027(10)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65382(11) 0.37106(17) 0.57919(7) 0.0385(4) Uani d . P D 0.895(2) A 1
H H1 0.6417 0.3526 0.5237 0.046 Uiso calc U P R 0.895(2) A 1
C C2 0.73491(12) 0.2397(3) 0.61687(9) 0.0525(4) Uani d . P D 0.895(2) A 1
H H2A 0.7516 0.2569 0.672 0.063 Uiso calc U P R 0.895(2) A 1
H H2B 0.8077 0.2474 0.5992 0.063 Uiso calc U P R 0.895(2) A 1
C C3 0.68444(18) 0.0715(2) 0.59955(15) 0.0685(6) Uani d . P D 0.895(2) A 1
H H3A 0.6748 0.05 0.545 0.082 Uiso calc U P R 0.895(2) A 1
H H3B 0.7378 -0.0101 0.6267 0.082 Uiso calc U P R 0.895(2) A 1
C C4 0.56949(19) 0.0556(2) 0.62267(15) 0.0643(6) Uani d . P D 0.895(2) A 1
H H4A 0.5363 -0.0517 0.6074 0.077 Uiso calc U P R 0.895(2) A 1
H H4B 0.5802 0.0642 0.6781 0.077 Uiso calc U P R 0.895(2) A 1
C C5 0.48806(12) 0.1871(2) 0.58586(10) 0.0506(4) Uani d . P D 0.895(2) A 1
H H5A 0.4163 0.179 0.6047 0.061 Uiso calc U P R 0.895(2) A 1
H H5B 0.4695 0.1684 0.5309 0.061 Uiso calc U P R 0.895(2) A 1
C C6 0.53618(10) 0.35771(16) 0.60079(7) 0.0375(4) Uani d . P D 0.895(2) A 1
H H6 0.4836 0.4322 0.5668 0.045 Uiso calc U P R 0.895(2) A 1
C C7 0.53977(12) 0.4143(2) 0.68134(9) 0.0440(4) Uani d . P D 0.895(2) A 1
H H7A 0.4619 0.4106 0.692 0.053 Uiso calc U P R 0.895(2) A 1
H H7B 0.5885 0.3402 0.7168 0.053 Uiso calc U P R 0.895(2) A 1
C C8 0.58625(13) 0.5854(2) 0.69371(11) 0.0552(4) Uani d . P D 0.895(2) A 1
H H8A 0.5912 0.6164 0.747 0.066 Uiso calc U P R 0.895(2) A 1
H H8B 0.5334 0.6612 0.6619 0.066 Uiso calc U P R 0.895(2) A 1
C C9 0.70411(13) 0.5985(2) 0.67422(10) 0.0554(5) Uani d . P D 0.895(2) A 1
H H9A 0.7301 0.7122 0.6795 0.066 Uiso calc U P R 0.895(2) A 1
H H9B 0.759 0.5322 0.7099 0.066 Uiso calc U P R 0.895(2) A 1
C C10 0.70194(13) 0.5414(2) 0.59406(8) 0.0470(4) Uani d . P D 0.895(2) A 1
H H10A 0.7805 0.5438 0.5846 0.056 Uiso calc U P R 0.895(2) A 1
H H10B 0.6551 0.6171 0.5584 0.056 Uiso calc U P R 0.895(2) A 1
C C1B 0.5985(8) 0.3013(12) 0.6790(5) 0.038(3) Uiso d . P D 0.105(2) A 2
H H1B 0.6074 0.2245 0.7223 0.046 Uiso calc U P R 0.105(2) A 2
C C2B 0.5084(10) 0.2374(16) 0.6153(7) 0.043(4) Uiso d . P D 0.105(2) A 2
H H2B1 0.4341 0.2324 0.6311 0.052 Uiso calc U P R 0.105(2) A 2
H H2B2 0.5005 0.3105 0.5714 0.052 Uiso calc U P R 0.105(2) A 2
C C3B 0.5416(12) 0.0740(18) 0.5944(8) 0.042(4) Uiso d . P D 0.105(2) A 2
H H3B1 0.4797 0.0278 0.5557 0.05 Uiso calc U P R 0.105(2) A 2
H H3B2 0.553 0.0028 0.6391 0.05 Uiso calc U P R 0.105(2) A 2
C C4B 0.6534(12) 0.081(2) 0.5634(9) 0.059(5) Uiso d . P D 0.105(2) A 2
H H4B1 0.6754 -0.0282 0.5499 0.07 Uiso calc U P R 0.105(2) A 2
H H4B2 0.6423 0.15 0.5179 0.07 Uiso calc U P R 0.105(2) A 2
C C5B 0.7439(11) 0.1506(17) 0.6232(7) 0.045(4) Uiso d . P D 0.105(2) A 2
H H5B1 0.8144 0.1622 0.603 0.054 Uiso calc U P R 0.105(2) A 2
H H5B2 0.7602 0.0733 0.6656 0.054 Uiso calc U P R 0.105(2) A 2
C C6B 0.7146(9) 0.3162(12) 0.6536(6) 0.040(3) Uiso d . P D 0.105(2) A 2
H H6B 0.7749 0.3445 0.6984 0.049 Uiso calc U P R 0.105(2) A 2
C C7B 0.7081(11) 0.4483(15) 0.5964(6) 0.035(3) Uiso d . P D 0.105(2) A 2
H H7B1 0.6484 0.4213 0.5519 0.042 Uiso calc U P R 0.105(2) A 2
H H7B2 0.7819 0.4552 0.5799 0.042 Uiso calc U P R 0.105(2) A 2
C C8B 0.6814(10) 0.6108(15) 0.6270(9) 0.042(3) Uiso d . P D 0.105(2) A 2
H H8B1 0.6808 0.695 0.5882 0.051 Uiso calc U P R 0.105(2) A 2
H H8B2 0.7409 0.6391 0.6714 0.051 Uiso calc U P R 0.105(2) A 2
C C9B 0.5640(11) 0.6042(16) 0.6495(9) 0.056(4) Uiso d . P D 0.105(2) A 2
H H9B1 0.5479 0.708 0.6723 0.068 Uiso calc U P R 0.105(2) A 2
H H9B2 0.5033 0.584 0.6046 0.068 Uiso calc U P R 0.105(2) A 2
C C10B 0.5678(13) 0.4690(16) 0.7054(8) 0.046(4) Uiso d . P D 0.105(2) A 2
H H10C 0.4922 0.4618 0.7194 0.055 Uiso calc U P R 0.105(2) A 2
H H10D 0.624 0.4976 0.7514 0.055 Uiso calc U P R 0.105(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.525(2) ?
C1 C10 . 1.527(2) ?
C1 C6 . 1.5407(17) ?
C1 H1 . 1.0 ?
C2 C3 . 1.525(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.524(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.523(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.529(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.528(2) ?
C6 H6 . 1.0 ?
C7 C8 . 1.522(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.5267(19) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.525(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C2B . 1.508(13) ?
C1B C10B . 1.538(13) ?
C1B C6B . 1.554(12) ?
C1B H1B . 1.0 ?
C2B C3B . 1.481(15) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.555(15) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.484(14) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.545(13) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.500(13) ?
C6B H6B . 1.0 ?
C7B C8B . 1.514(13) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.542(14) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.505(15) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 113.36(13) ?
C2 C1 C6 . . 111.50(11) ?
C10 C1 C6 . . 110.67(11) ?
C2 C1 H1 . . 107.0 ?
C10 C1 H1 . . 107.0 ?
C6 C1 H1 . . 107.0 ?
C1 C2 C3 . . 111.67(14) ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2B . . 109.3 ?
C3 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 111.36(14) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 110.57(15) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.45(14) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 112.95(12) ?
C7 C6 C1 . . 111.80(10) ?
C5 C6 C1 . . 110.63(11) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.44(13) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 111.06(12) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.15(13) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 112.85(12) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C2B C1B C10B . . 112.1(10) ?
C2B C1B C6B . . 110.2(9) ?
C10B C1B C6B . . 107.8(9) ?
C2B C1B H1B . . 108.9 ?
C10B C1B H1B . . 108.9 ?
C6B C1B H1B . . 108.9 ?
C3B C2B C1B . . 109.2(10) ?
C3B C2B H2B1 . . 109.8 ?
C1B C2B H2B1 . . 109.8 ?
C3B C2B H2B2 . . 109.8 ?
C1B C2B H2B2 . . 109.8 ?
H2B1 C2B H2B2 . . 108.3 ?
C2B C3B C4B . . 110.6(12) ?
C2B C3B H3B1 . . 109.5 ?
C4B C3B H3B1 . . 109.5 ?
C2B C3B H3B2 . . 109.5 ?
C4B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 108.1 ?
C5B C4B C3B . . 107.8(11) ?
C5B C4B H4B1 . . 110.1 ?
C3B C4B H4B1 . . 110.1 ?
C5B C4B H4B2 . . 110.1 ?
C3B C4B H4B2 . . 110.1 ?
H4B1 C4B H4B2 . . 108.5 ?
C4B C5B C6B . . 114.7(11) ?
C4B C5B H5B1 . . 108.6 ?
C6B C5B H5B1 . . 108.6 ?
C4B C5B H5B2 . . 108.6 ?
C6B C5B H5B2 . . 108.6 ?
H5B1 C5B H5B2 . . 107.6 ?
C7B C6B C5B . . 112.5(10) ?
C7B C6B C1B . . 109.8(8) ?
C5B C6B C1B . . 108.5(8) ?
C7B C6B H6B . . 108.6 ?
C5B C6B H6B . . 108.6 ?
C1B C6B H6B . . 108.6 ?
C6B C7B C8B . . 112.3(9) ?
C6B C7B H7B1 . . 109.1 ?
C8B C7B H7B1 . . 109.1 ?
C6B C7B H7B2 . . 109.1 ?
C8B C7B H7B2 . . 109.1 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 109.7(10) ?
C7B C8B H8B1 . . 109.7 ?
C9B C8B H8B1 . . 109.7 ?
C7B C8B H8B2 . . 109.7 ?
C9B C8B H8B2 . . 109.7 ?
H8B1 C8B H8B2 . . 108.2 ?
C10B C9B C8B . . 107.5(10) ?
C10B C9B H9B1 . . 110.2 ?
C8B C9B H9B1 . . 110.2 ?
C10B C9B H9B2 . . 110.2 ?
C8B C9B H9B2 . . 110.2 ?
H9B1 C9B H9B2 . . 108.5 ?
C9B C10B C1B . . 116.0(11) ?
C9B C10B H10C . . 108.3 ?
C1B C10B H10C . . 108.3 ?
C9B C10B H10D . . 108.3 ?
C1B C10B H10D . . 108.3 ?
H10C C10B H10D . . 107.4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.06(13) ?
C6 C1 C2 C3 . . . . 55.25(16) ?
C1 C2 C3 C4 . . . . -56.5(2) ?
C2 C3 C4 C5 . . . . 55.1(3) ?
C3 C4 C5 C6 . . . . -54.4(3) ?
C4 C5 C6 C7 . . . . -72.99(17) ?
C4 C5 C6 C1 . . . . 53.19(18) ?
C2 C1 C6 C7 . . . . 73.98(15) ?
C10 C1 C6 C7 . . . . -53.19(14) ?
C2 C1 C6 C5 . . . . -52.84(15) ?
C10 C1 C6 C5 . . . . 179.98(12) ?
C5 C6 C7 C8 . . . . -179.05(12) ?
C1 C6 C7 C8 . . . . 55.40(15) ?
C6 C7 C8 C9 . . . . -56.22(19) ?
C7 C8 C9 C10 . . . . 55.4(2) ?
C8 C9 C10 C1 . . . . -54.6(2) ?
C2 C1 C10 C9 . . . . -73.02(17) ?
C6 C1 C10 C9 . . . . 53.12(17) ?
C10B C1B C2B C3B . . . . -178.2(11) ?
C6B C1B C2B C3B . . . . 61.8(13) ?
C1B C2B C3B C4B . . . . -64.0(14) ?
C2B C3B C4B C5B . . . . 59.4(16) ?
C3B C4B C5B C6B . . . . -54.9(17) ?
C4B C5B C6B C7B . . . . -68.1(15) ?
C4B C5B C6B C1B . . . . 53.6(14) ?
C2B C1B C6B C7B . . . . 68.8(12) ?
C10B C1B C6B C7B . . . . -53.9(12) ?
C2B C1B C6B C5B . . . . -54.6(11) ?
C10B C1B C6B C5B . . . . -177.2(10) ?
C5B C6B C7B C8B . . . . -179.0(10) ?
C1B C6B C7B C8B . . . . 60.0(13) ?
C6B C7B C8B C9B . . . . -61.5(15) ?
C7B C8B C9B C10B . . . . 56.5(15) ?
C8B C9B C10B C1B . . . . -56.7(17) ?
C2B C1B C10B C9B . . . . -66.0(15) ?
C6B C1B C10B C9B . . . . 55.5(14) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_200K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305830'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9701(5)
_cell_length_b                   8.2817(4)
_cell_length_c                   18.2789(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.8375(12)
_cell_angle_gamma                90
_cell_volume                     1773.50(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4381
_cell_measurement_theta_min      2.7103
_cell_measurement_theta_max      25.3411
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10486
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1554
_reflns_number_gt                1290
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1195
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.084
_refine_ls_number_reflns         1554
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.6692P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.103
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0029(9)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.65201(12) 0.37497(19) 0.57920(8) 0.0455(4) Uani d . P D 0.845(2) A 1
H H1 0.6389 0.3564 0.524 0.055 Uiso calc U P R 0.845(2) A 1
C C2 0.73471(14) 0.2451(3) 0.61621(10) 0.0610(5) Uani d . P D 0.845(2) A 1
H H2A 0.7523 0.2626 0.671 0.073 Uiso calc U P R 0.845(2) A 1
H H2B 0.8069 0.2542 0.5981 0.073 Uiso calc U P R 0.845(2) A 1
C C3 0.6856(2) 0.0757(3) 0.59954(17) 0.0793(7) Uani d . P D 0.845(2) A 1
H H3A 0.6751 0.054 0.5453 0.095 Uiso calc U P R 0.845(2) A 1
H H3B 0.7402 -0.0047 0.6264 0.095 Uiso calc U P R 0.845(2) A 1
C C4 0.5718(2) 0.0580(3) 0.62335(18) 0.0746(7) Uani d . P D 0.845(2) A 1
H H4A 0.5836 0.0664 0.6784 0.089 Uiso calc U P R 0.845(2) A 1
H H4B 0.5392 -0.0498 0.6084 0.089 Uiso calc U P R 0.845(2) A 1
C C5 0.48868(15) 0.1882(2) 0.58737(13) 0.0601(5) Uani d . P D 0.845(2) A 1
H H5A 0.4176 0.1788 0.6068 0.072 Uiso calc U P R 0.845(2) A 1
H H5B 0.4689 0.1692 0.5328 0.072 Uiso calc U P R 0.845(2) A 1
C C6 0.53534(11) 0.35959(18) 0.60157(8) 0.0443(4) Uani d . P D 0.845(2) A 1
H H6 0.4814 0.433 0.568 0.053 Uiso calc U P R 0.845(2) A 1
C C7 0.53998(14) 0.4164(2) 0.68148(11) 0.0524(5) Uani d . P D 0.845(2) A 1
H H7A 0.4624 0.4116 0.6924 0.063 Uiso calc U P R 0.845(2) A 1
H H7B 0.5897 0.3429 0.7166 0.063 Uiso calc U P R 0.845(2) A 1
C C8 0.58546(15) 0.5879(3) 0.69354(13) 0.0631(5) Uani d . P D 0.845(2) A 1
H H8A 0.5915 0.6184 0.7466 0.076 Uiso calc U P R 0.845(2) A 1
H H8B 0.5314 0.6631 0.6624 0.076 Uiso calc U P R 0.845(2) A 1
C C9 0.70221(15) 0.6032(2) 0.67316(12) 0.0628(5) Uani d . P D 0.845(2) A 1
H H9A 0.7271 0.7173 0.678 0.075 Uiso calc U P R 0.845(2) A 1
H H9B 0.7585 0.5381 0.7084 0.075 Uiso calc U P R 0.845(2) A 1
C C10 0.69888(15) 0.5458(3) 0.59361(9) 0.0553(5) Uani d . P D 0.845(2) A 1
H H10A 0.7771 0.5495 0.5837 0.066 Uiso calc U P R 0.845(2) A 1
H H10B 0.6509 0.6207 0.5583 0.066 Uiso calc U P R 0.845(2) A 1
C C1B 0.5985(6) 0.3031(9) 0.6787(4) 0.043(2) Uiso d . P D 0.155(2) A 2
H H1B 0.6092 0.2258 0.7216 0.051 Uiso calc U P R 0.155(2) A 2
C C2B 0.5073(9) 0.2360(13) 0.6167(6) 0.054(3) Uiso d . P D 0.155(2) A 2
H H2B1 0.4343 0.2273 0.6339 0.065 Uiso calc U P R 0.155(2) A 2
H H2B2 0.4957 0.3097 0.5731 0.065 Uiso calc U P R 0.155(2) A 2
C C3B 0.5423(10) 0.0742(16) 0.5946(6) 0.056(4) Uiso d . P D 0.155(2) A 2
H H3B1 0.4807 0.0283 0.5556 0.067 Uiso calc U P R 0.155(2) A 2
H H3B2 0.5542 0.0012 0.6384 0.067 Uiso calc U P R 0.155(2) A 2
C C4B 0.6525(9) 0.0848(16) 0.5645(6) 0.064(4) Uiso d . P D 0.155(2) A 2
H H4B1 0.6749 -0.0242 0.5506 0.076 Uiso calc U P R 0.155(2) A 2
H H4B2 0.64 0.1537 0.5193 0.076 Uiso calc U P R 0.155(2) A 2
C C5B 0.7451(9) 0.1548(14) 0.6232(6) 0.057(3) Uiso d . P D 0.155(2) A 2
H H5B1 0.8143 0.1687 0.6021 0.068 Uiso calc U P R 0.155(2) A 2
H H5B2 0.7637 0.0776 0.6653 0.068 Uiso calc U P R 0.155(2) A 2
C C6B 0.7137(6) 0.3182(9) 0.6533(5) 0.045(2) Uiso d . P D 0.155(2) A 2
H H6B 0.7739 0.3462 0.6981 0.054 Uiso calc U P R 0.155(2) A 2
C C7B 0.7089(9) 0.4515(12) 0.5972(5) 0.047(2) Uiso d . P D 0.155(2) A 2
H H7B1 0.6508 0.4249 0.552 0.056 Uiso calc U P R 0.155(2) A 2
H H7B2 0.7837 0.4603 0.5824 0.056 Uiso calc U P R 0.155(2) A 2
C C8B 0.6793(8) 0.6127(12) 0.6284(7) 0.055(3) Uiso d . P D 0.155(2) A 2
H H8B1 0.6767 0.6975 0.5899 0.066 Uiso calc U P R 0.155(2) A 2
H H8B2 0.7395 0.6423 0.6721 0.066 Uiso calc U P R 0.155(2) A 2
C C9B 0.5643(8) 0.6048(12) 0.6520(6) 0.060(3) Uiso d . P D 0.155(2) A 2
H H9B1 0.5494 0.7077 0.6758 0.072 Uiso calc U P R 0.155(2) A 2
H H9B2 0.5025 0.5872 0.6076 0.072 Uiso calc U P R 0.155(2) A 2
C C10B 0.5676(10) 0.4668(13) 0.7066(6) 0.057(3) Uiso d . P D 0.155(2) A 2
H H10C 0.4917 0.4581 0.7199 0.068 Uiso calc U P R 0.155(2) A 2
H H10D 0.6235 0.4935 0.7528 0.068 Uiso calc U P R 0.155(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.523(2) ?
C1 C10 . 1.525(3) ?
C1 C6 . 1.5390(19) ?
C1 H1 . 1.0 ?
C2 C3 . 1.527(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.521(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.522(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.528(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.524(2) ?
C6 H6 . 1.0 ?
C7 C8 . 1.521(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.524(2) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.522(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C1B C2B . 1.509(11) ?
C1B C10B . 1.520(11) ?
C1B C6B . 1.548(9) ?
C1B H1B . 1.0 ?
C2B C3B . 1.484(13) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.532(13) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.492(12) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.536(11) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.499(11) ?
C6B H6B . 1.0 ?
C7B C8B . 1.521(11) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.526(12) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.513(12) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 113.33(15) ?
C2 C1 C6 . . 111.47(12) ?
C10 C1 C6 . . 110.65(13) ?
C2 C1 H1 . . 107.0 ?
C10 C1 H1 . . 107.0 ?
C6 C1 H1 . . 107.0 ?
C1 C2 C3 . . 111.82(16) ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2B . . 109.3 ?
C3 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 111.25(17) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 110.63(17) ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C5 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.65(17) ?
C4 C5 H5A . . 108.8 ?
C6 C5 H5A . . 108.8 ?
C4 C5 H5B . . 108.8 ?
C6 C5 H5B . . 108.8 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 112.93(14) ?
C7 C6 C1 . . 111.86(12) ?
C5 C6 C1 . . 110.59(13) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.63(15) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C9 . . 111.16(14) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.22(15) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 113.02(14) ?
C9 C10 H10A . . 109.0 ?
C1 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C1 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C2B C1B C10B . . 113.0(8) ?
C2B C1B C6B . . 110.9(7) ?
C10B C1B C6B . . 108.8(7) ?
C2B C1B H1B . . 108.0 ?
C10B C1B H1B . . 108.0 ?
C6B C1B H1B . . 108.0 ?
C3B C2B C1B . . 109.6(8) ?
C3B C2B H2B1 . . 109.7 ?
C1B C2B H2B1 . . 109.7 ?
C3B C2B H2B2 . . 109.7 ?
C1B C2B H2B2 . . 109.7 ?
H2B1 C2B H2B2 . . 108.2 ?
C2B C3B C4B . . 111.0(10) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C5B C4B C3B . . 109.4(9) ?
C5B C4B H4B1 . . 109.8 ?
C3B C4B H4B1 . . 109.8 ?
C5B C4B H4B2 . . 109.8 ?
C3B C4B H4B2 . . 109.8 ?
H4B1 C4B H4B2 . . 108.2 ?
C4B C5B C6B . . 113.6(9) ?
C4B C5B H5B1 . . 108.9 ?
C6B C5B H5B1 . . 108.9 ?
C4B C5B H5B2 . . 108.9 ?
C6B C5B H5B2 . . 108.9 ?
H5B1 C5B H5B2 . . 107.7 ?
C7B C6B C5B . . 112.4(8) ?
C7B C6B C1B . . 110.6(7) ?
C5B C6B C1B . . 109.5(7) ?
C7B C6B H6B . . 108.0 ?
C5B C6B H6B . . 108.0 ?
C1B C6B H6B . . 108.0 ?
C6B C7B C8B . . 111.7(7) ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 111.1(8) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 108.4(8) ?
C10B C9B H9B1 . . 110.0 ?
C8B C9B H9B1 . . 110.0 ?
C10B C9B H9B2 . . 110.0 ?
C8B C9B H9B2 . . 110.0 ?
H9B1 C9B H9B2 . . 108.4 ?
C9B C10B C1B . . 115.3(8) ?
C9B C10B H10C . . 108.4 ?
C1B C10B H10C . . 108.4 ?
C9B C10B H10D . . 108.4 ?
C1B C10B H10D . . 108.4 ?
H10C C10B H10D . . 107.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.09(15) ?
C6 C1 C2 C3 . . . . 55.30(18) ?
C1 C2 C3 C4 . . . . -56.5(3) ?
C2 C3 C4 C5 . . . . 54.9(3) ?
C3 C4 C5 C6 . . . . -54.3(3) ?
C4 C5 C6 C7 . . . . -73.2(2) ?
C4 C5 C6 C1 . . . . 53.0(2) ?
C2 C1 C6 C7 . . . . 74.09(17) ?
C10 C1 C6 C7 . . . . -52.99(16) ?
C2 C1 C6 C5 . . . . -52.72(18) ?
C10 C1 C6 C5 . . . . -179.80(14) ?
C5 C6 C7 C8 . . . . -179.34(14) ?
C1 C6 C7 C8 . . . . 55.12(18) ?
C6 C7 C8 C9 . . . . -55.8(2) ?
C7 C8 C9 C10 . . . . 55.0(3) ?
C8 C9 C10 C1 . . . . -54.4(3) ?
C2 C1 C10 C9 . . . . -73.1(2) ?
C6 C1 C10 C9 . . . . 53.0(2) ?
C10B C1B C2B C3B . . . . -178.1(9) ?
C6B C1B C2B C3B . . . . 59.5(10) ?
C1B C2B C3B C4B . . . . -61.8(11) ?
C2B C3B C4B C5B . . . . 58.8(13) ?
C3B C4B C5B C6B . . . . -54.5(13) ?
C4B C5B C6B C7B . . . . -70.9(11) ?
C4B C5B C6B C1B . . . . 52.5(11) ?
C2B C1B C6B C7B . . . . 70.7(9) ?
C10B C1B C6B C7B . . . . -54.2(9) ?
C2B C1B C6B C5B . . . . -53.8(9) ?
C10B C1B C6B C5B . . . . -178.7(8) ?
C5B C6B C7B C8B . . . . -179.2(8) ?
C1B C6B C7B C8B . . . . 58.0(10) ?
C6B C7B C8B C9B . . . . -59.0(12) ?
C7B C8B C9B C10B . . . . 55.1(12) ?
C8B C9B C10B C1B . . . . -55.4(13) ?
C2B C1B C10B C9B . . . . -68.8(12) ?
C6B C1B C10B C9B . . . . 54.9(11) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_200K_hu_aP
_database_code_depnum_ccdc_archive 'CCDC 2305829'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_c_Dec_k180K_200K_hu_aP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.934 Why?
RESPONSE: Data completeness low due to experimental procedure i.e. in situ crystallization followed by single crystal X-ray diffraction measurements with applied angular limits for goniometer movement to prevent capillary damage combined with preferred orientation of the grown phase and its low space group symmetry. 
;
# Added during the CSD deposition process: Sunday 05 November 2023 11:47 AM
# end Validation Reply Form

_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2858(4)
_cell_length_b                   10.6794(3)
_cell_length_c                   11.9757(5)
_cell_angle_alpha                112.6404(11)
_cell_angle_beta                 90.0236(12)
_cell_angle_gamma                112.7497(12)
_cell_volume                     887.97(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4377
_cell_measurement_theta_min      2.7077
_cell_measurement_theta_max      25.3304
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       cylincrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10904
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.934
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2944
_reflns_number_gt                2249
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1393
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_number_reflns         2944
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.2242P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.139
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7419(2) 0.2032(2) 0.56622(16) 0.0442(5) Uani d . P . 0.845(3) A 1
H H1A 0.6352 0.1361 0.5866 0.053 Uiso calc U P R 0.845(3) A 1
C C2A 0.7651(3) 0.3631(3) 0.64160(17) 0.0524(6) Uani d . P . 0.845(3) A 1
H H2A1 0.7809 0.3849 0.7301 0.063 Uiso calc U P R 0.845(3) A 1
H H2A2 0.8736 0.4332 0.627 0.063 Uiso calc U P R 0.845(3) A 1
C C3A 0.6059(4) 0.3870(3) 0.6082(2) 0.0629(6) Uani d . P . 0.845(3) A 1
H H3A1 0.6281 0.493 0.6553 0.075 Uiso calc U P R 0.845(3) A 1
H H3A2 0.4997 0.3247 0.6311 0.075 Uiso calc U P R 0.845(3) A 1
C C4A 0.5701(4) 0.3464(3) 0.47100(19) 0.0625(6) Uani d . P . 0.845(3) A 1
H H4A1 0.461 0.3564 0.4511 0.075 Uiso calc U P R 0.845(3) A 1
H H4A2 0.6703 0.4167 0.4499 0.075 Uiso calc U P R 0.845(3) A 1
C C5A 0.5477(4) 0.1872(2) 0.3947(2) 0.0554(6) Uani d . P . 0.845(3) A 1
H H5A1 0.5339 0.1673 0.3066 0.066 Uiso calc U P R 0.845(3) A 1
H H5A2 0.4375 0.1167 0.4075 0.066 Uiso calc U P R 0.845(3) A 1
C C6A 0.7041(2) 0.1582(2) 0.42711(16) 0.0456(5) Uani d . P . 0.845(3) A 1
H H6A 0.6679 0.048 0.385 0.055 Uiso calc U P R 0.845(3) A 1
C C7A 0.8705(4) 0.2328(3) 0.38132(19) 0.0617(7) Uani d . P . 0.845(3) A 1
H H7A1 0.8431 0.2007 0.2916 0.074 Uiso calc U P R 0.845(3) A 1
H H7A2 0.9129 0.3427 0.4222 0.074 Uiso calc U P R 0.845(3) A 1
C C8A 1.0138(6) 0.1883(7) 0.4102(4) 0.106(2) Uani d . P . 0.845(3) A 1
H H8A1 1.1197 0.2303 0.3758 0.128 Uiso calc U P R 0.845(3) A 1
H H8A2 0.9692 0.0781 0.3716 0.128 Uiso calc U P R 0.845(3) A 1
C C9A 1.0662(4) 0.2468(5) 0.5511(3) 0.0744(9) Uani d . P . 0.845(3) A 1
H H9A1 1.1609 0.2192 0.5698 0.089 Uiso calc U P R 0.845(3) A 1
H H9A2 1.111 0.357 0.5907 0.089 Uiso calc U P R 0.845(3) A 1
C C10A 0.8993(3) 0.1749(4) 0.5988(2) 0.0594(6) Uani d . P . 0.845(3) A 1
H H10A 0.8637 0.0657 0.5643 0.071 Uiso calc U P R 0.845(3) A 1
H H10B 0.9282 0.2141 0.6893 0.071 Uiso calc U P R 0.845(3) A 1
C C1C 0.8760(12) 0.3572(10) 0.5806(8) 0.040(2) Uiso d . P . 0.155(3) A 2
H H1C 0.996 0.443 0.6126 0.048 Uiso calc U P R 0.155(3) A 2
C C2C 0.741(2) 0.4127(18) 0.6392(14) 0.055(4) Uiso d . P . 0.155(3) A 2
H H2C1 0.7606 0.5054 0.6297 0.066 Uiso calc U P R 0.155(3) A 2
H H2C2 0.7627 0.4391 0.7283 0.066 Uiso calc U P R 0.155(3) A 2
C C3C 0.5467(17) 0.3035(18) 0.5877(12) 0.060(4) Uiso d . P . 0.155(3) A 2
H H3C1 0.4681 0.3516 0.6266 0.072 Uiso calc U P R 0.155(3) A 2
H H3C2 0.5196 0.2146 0.605 0.072 Uiso calc U P R 0.155(3) A 2
C C4C 0.5157(17) 0.257(2) 0.4493(13) 0.054(3) Uiso d . P . 0.155(3) A 2
H H4C1 0.3927 0.18 0.4133 0.065 Uiso calc U P R 0.155(3) A 2
H H4C2 0.5296 0.3446 0.4333 0.065 Uiso calc U P R 0.155(3) A 2
C C5C 0.6458(18) 0.1952(14) 0.3883(11) 0.046(3) Uiso d . P . 0.155(3) A 2
H H5C1 0.6269 0.1042 0.4004 0.056 Uiso calc U P R 0.155(3) A 2
H H5C2 0.6224 0.1666 0.2989 0.056 Uiso calc U P R 0.155(3) A 2
C C6C 0.8341(13) 0.3064(12) 0.4396(10) 0.044(3) Uiso d . P . 0.155(3) A 2
H H6C 0.8527 0.3959 0.4238 0.052 Uiso calc U P R 0.155(3) A 2
C C7C 0.962(2) 0.2421(17) 0.3776(14) 0.056(4) Uiso d . P . 0.155(3) A 2
H H7C1 0.8921 0.1534 0.3011 0.068 Uiso calc U P R 0.155(3) A 2
H H7C2 1.0478 0.317 0.3525 0.068 Uiso calc U P R 0.155(3) A 2
C C8C 1.046(3) 0.206(2) 0.428(2) 0.047(4) Uiso d . P . 0.155(3) A 2
H H8C1 1.1722 0.2745 0.4387 0.056 Uiso calc U P R 0.155(3) A 2
H H8C2 1.033 0.1057 0.3691 0.056 Uiso calc U P R 0.155(3) A 2
C C9C 1.022(2) 0.1949(18) 0.5545(15) 0.048(4) Uiso d . P . 0.155(3) A 2
H H9C1 0.9958 0.0914 0.5426 0.057 Uiso calc U P R 0.155(3) A 2
H H9C2 1.1359 0.2618 0.6128 0.057 Uiso calc U P R 0.155(3) A 2
C C10C 0.8816(19) 0.2342(16) 0.6096(12) 0.051(4) Uiso d . P . 0.155(3) A 2
H H10E 0.9056 0.2676 0.6997 0.061 Uiso calc U P R 0.155(3) A 2
H H10F 0.7657 0.1459 0.576 0.061 Uiso calc U P R 0.155(3) A 2
C C1B 0.5389(2) 0.7968(2) 0.93381(16) 0.0441(5) Uani d . P . 0.847(3) B 1
H H1B 0.4989 0.864 0.9136 0.053 Uiso calc U P R 0.847(3) B 1
C C2B 0.4024(4) 0.6371(3) 0.85845(17) 0.0525(6) Uani d . P . 0.847(3) B 1
H H2B1 0.4409 0.5668 0.8729 0.063 Uiso calc U P R 0.847(3) B 1
H H2B2 0.3961 0.6154 0.77 0.063 Uiso calc U P R 0.847(3) B 1
C C3B 0.2186(3) 0.6129(4) 0.8920(2) 0.0633(7) Uani d . P . 0.847(3) B 1
H H3B1 0.1742 0.675 0.869 0.076 Uiso calc U P R 0.847(3) B 1
H H3B2 0.1353 0.5068 0.8451 0.076 Uiso calc U P R 0.847(3) B 1
C C4B 0.2237(3) 0.6537(3) 1.02901(19) 0.0623(6) Uani d . P . 0.847(3) B 1
H H4B1 0.1048 0.6443 1.0491 0.075 Uiso calc U P R 0.847(3) B 1
H H4B2 0.2532 0.5832 1.0501 0.075 Uiso calc U P R 0.847(3) B 1
C C5B 0.3607(4) 0.8126(2) 1.1053(2) 0.0550(6) Uani d . P . 0.847(3) B 1
H H5B1 0.3672 0.8322 1.1933 0.066 Uiso calc U P R 0.847(3) B 1
H H5B2 0.321 0.8834 1.093 0.066 Uiso calc U P R 0.847(3) B 1
C C6B 0.5458(3) 0.8415(2) 1.07258(16) 0.0451(5) Uani d . P . 0.847(3) B 1
H H6B 0.6194 0.9518 1.1147 0.054 Uiso calc U P R 0.847(3) B 1
C C7B 0.6383(4) 0.7672(3) 1.11837(19) 0.0609(6) Uani d . P . 0.847(3) B 1
H H7B1 0.571 0.6572 1.0779 0.073 Uiso calc U P R 0.847(3) B 1
H H7B2 0.644 0.7998 1.2082 0.073 Uiso calc U P R 0.847(3) B 1
C C8B 0.8265(9) 0.8120(8) 1.0881(6) 0.111(3) Uani d . P . 0.847(3) B 1
H H8B1 0.8914 0.7706 1.1226 0.133 Uiso calc U P R 0.847(3) B 1
H H8B2 0.8915 0.9222 1.1263 0.133 Uiso calc U P R 0.847(3) B 1
C C9B 0.8196(4) 0.7534(5) 0.9487(3) 0.0742(9) Uani d . P . 0.847(3) B 1
H H9B1 0.9414 0.7804 0.9296 0.089 Uiso calc U P R 0.847(3) B 1
H H9B2 0.7541 0.6432 0.9094 0.089 Uiso calc U P R 0.847(3) B 1
C C10B 0.7245(4) 0.8253(3) 0.9010(2) 0.0605(6) Uani d . P . 0.847(3) B 1
H H10C 0.7141 0.7859 0.8105 0.073 Uiso calc U P R 0.847(3) B 1
H H10D 0.7978 0.9344 0.9354 0.073 Uiso calc U P R 0.847(3) B 1
C C1D 0.5193(12) 0.6435(11) 0.9206(9) 0.041(3) Uiso d . P . 0.153(3) B 2
H H1D 0.5538 0.5577 0.8883 0.05 Uiso calc U P R 0.153(3) B 2
C C2D 0.328(2) 0.5889(17) 0.8602(14) 0.054(4) Uiso d . P . 0.153(3) B 2
H H2D1 0.3256 0.565 0.7716 0.064 Uiso calc U P R 0.153(3) B 2
H H2D2 0.2544 0.4949 0.8675 0.064 Uiso calc U P R 0.153(3) B 2
C C3D 0.2437(18) 0.6959(18) 0.9119(12) 0.056(4) Uiso d . P . 0.153(3) B 2
H H3D1 0.1169 0.6471 0.8733 0.067 Uiso calc U P R 0.153(3) B 2
H H3D2 0.3039 0.7845 0.8941 0.067 Uiso calc U P R 0.153(3) B 2
C C4D 0.2594(19) 0.7438(19) 1.0503(13) 0.049(3) Uiso d . P . 0.153(3) B 2
H H4D1 0.1863 0.6568 1.0671 0.059 Uiso calc U P R 0.153(3) B 2
H H4D2 0.2129 0.8208 1.0856 0.059 Uiso calc U P R 0.153(3) B 2
C C5D 0.4524(19) 0.8069(13) 1.1119(11) 0.043(3) Uiso d . P . 0.153(3) B 2
H H5D1 0.5246 0.897 1.0988 0.052 Uiso calc U P R 0.153(3) B 2
H H5D2 0.4582 0.8367 1.2015 0.052 Uiso calc U P R 0.153(3) B 2
C C6D 0.5270(14) 0.6933(12) 1.0605(10) 0.045(3) Uiso d . P . 0.153(3) B 2
H H6D 0.4563 0.6042 1.077 0.054 Uiso calc U P R 0.153(3) B 2
C C7D 0.725(2) 0.7597(16) 1.1222(13) 0.052(3) Uiso d . P . 0.153(3) B 2
H H7D1 0.7421 0.8465 1.1999 0.063 Uiso calc U P R 0.153(3) B 2
H H7D2 0.7369 0.6838 1.1454 0.063 Uiso calc U P R 0.153(3) B 2
C C8D 0.838(3) 0.797(2) 1.078(2) 0.045(4) Uiso d . P . 0.153(3) B 2
H H8D1 0.8983 0.7304 1.0698 0.054 Uiso calc U P R 0.153(3) B 2
H H8D2 0.9201 0.8973 1.1389 0.054 Uiso calc U P R 0.153(3) B 2
C C9D 0.827(2) 0.8087(18) 0.9454(15) 0.050(4) Uiso d . P . 0.153(3) B 2
H H9D1 0.9033 0.9124 0.9576 0.06 Uiso calc U P R 0.153(3) B 2
H H9D2 0.8748 0.7422 0.8875 0.06 Uiso calc U P R 0.153(3) B 2
C C10D 0.6485(18) 0.7685(16) 0.8917(12) 0.049(4) Uiso d . P . 0.153(3) B 2
H H10G 0.6386 0.7354 0.8016 0.059 Uiso calc U P R 0.153(3) B 2
H H10H 0.6199 0.8564 0.9256 0.059 Uiso calc U P R 0.153(3) B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.525(3) ?
C1A C10A . 1.529(3) ?
C1A C6A . 1.540(2) ?
C1A H1A . 1.0 ?
C2A C3A . 1.519(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.525(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.523(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.526(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.524(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.523(6) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.550(6) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.532(4) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.499(17) ?
C1C C2C . 1.514(17) ?
C1C C6C . 1.554(14) ?
C1C H1C . 1.0 ?
C2C C3C . 1.52(2) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.525(19) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.520(17) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.493(16) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.522(17) ?
C6C H6C . 1.0 ?
C7C C8C . 1.18(3) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.57(3) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.46(2) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C2B . 1.525(3) ?
C1B C10B . 1.531(3) ?
C1B C6B . 1.537(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.525(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.523(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.522(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.526(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.524(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.532(7) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.533(7) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.530(4) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.516(17) ?
C1D C2D . 1.528(17) ?
C1D C6D . 1.544(14) ?
C1D H1D . 1.0 ?
C2D C3D . 1.50(2) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.523(18) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.529(16) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.497(16) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.560(17) ?
C6D H6D . 1.0 ?
C7D C8D . 1.09(3) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.65(3) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.44(2) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.80(19) ?
C2A C1A C6A . . 112.00(15) ?
C10A C1A C6A . . 110.59(15) ?
C2A C1A H1A . . 107.0 ?
C10A C1A H1A . . 107.0 ?
C6A C1A H1A . . 107.0 ?
C3A C2A C1A . . 111.50(19) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.25(17) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.2(2) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.96(17) ?
C4A C5A H5A1 . . 109.0 ?
C6A C5A H5A1 . . 109.0 ?
C4A C5A H5A2 . . 109.0 ?
C6A C5A H5A2 . . 109.0 ?
H5A1 C5A H5A2 . . 107.8 ?
C7A C6A C5A . . 113.0(2) ?
C7A C6A C1A . . 111.55(15) ?
C5A C6A C1A . . 110.58(16) ?
C7A C6A H6A . . 107.1 ?
C5A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 108.8(3) ?
C8A C7A H7A1 . . 109.9 ?
C6A C7A H7A1 . . 109.9 ?
C8A C7A H7A2 . . 109.9 ?
C6A C7A H7A2 . . 109.9 ?
H7A1 C7A H7A2 . . 108.3 ?
C7A C8A C9A . . 110.4(4) ?
C7A C8A H8A1 . . 109.6 ?
C9A C8A H8A1 . . 109.6 ?
C7A C8A H8A2 . . 109.6 ?
C9A C8A H8A2 . . 109.6 ?
H8A1 C8A H8A2 . . 108.1 ?
C10A C9A C8A . . 107.3(3) ?
C10A C9A H9A1 . . 110.2 ?
C8A C9A H9A1 . . 110.2 ?
C10A C9A H9A2 . . 110.2 ?
C8A C9A H9A2 . . 110.2 ?
H9A1 C9A H9A2 . . 108.5 ?
C1A C10A C9A . . 113.7(2) ?
C1A C10A H10A . . 108.8 ?
C9A C10A H10A . . 108.8 ?
C1A C10A H10B . . 108.8 ?
C9A C10A H10B . . 108.8 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C2C . . 113.1(10) ?
C10C C1C C6C . . 111.0(9) ?
C2C C1C C6C . . 108.4(9) ?
C10C C1C H1C . . 108.0 ?
C2C C1C H1C . . 108.0 ?
C6C C1C H1C . . 108.0 ?
C1C C2C C3C . . 115.6(12) ?
C1C C2C H2C1 . . 108.4 ?
C3C C2C H2C1 . . 108.4 ?
C1C C2C H2C2 . . 108.4 ?
C3C C2C H2C2 . . 108.4 ?
H2C1 C2C H2C2 . . 107.4 ?
C2C C3C C4C . . 108.2(11) ?
C2C C3C H3C1 . . 110.1 ?
C4C C3C H3C1 . . 110.1 ?
C2C C3C H3C2 . . 110.1 ?
C4C C3C H3C2 . . 110.1 ?
H3C1 C3C H3C2 . . 108.4 ?
C5C C4C C3C . . 111.3(11) ?
C5C C4C H4C1 . . 109.4 ?
C3C C4C H4C1 . . 109.4 ?
C5C C4C H4C2 . . 109.4 ?
C3C C4C H4C2 . . 109.4 ?
H4C1 C4C H4C2 . . 108.0 ?
C6C C5C C4C . . 111.8(10) ?
C6C C5C H5C1 . . 109.3 ?
C4C C5C H5C1 . . 109.3 ?
C6C C5C H5C2 . . 109.3 ?
C4C C5C H5C2 . . 109.3 ?
H5C1 C5C H5C2 . . 107.9 ?
C5C C6C C7C . . 111.0(11) ?
C5C C6C C1C . . 111.1(9) ?
C7C C6C C1C . . 109.5(9) ?
C5C C6C H6C . . 108.4 ?
C7C C6C H6C . . 108.4 ?
C1C C6C H6C . . 108.4 ?
C8C C7C C6C . . 121.8(16) ?
C8C C7C H7C1 . . 106.9 ?
C6C C7C H7C1 . . 106.9 ?
C8C C7C H7C2 . . 106.9 ?
C6C C7C H7C2 . . 106.9 ?
H7C1 C7C H7C2 . . 106.7 ?
C7C C8C C9C . . 126.(2) ?
C7C C8C H8C1 . . 105.9 ?
C9C C8C H8C1 . . 105.9 ?
C7C C8C H8C2 . . 105.9 ?
C9C C8C H8C2 . . 105.9 ?
H8C1 C8C H8C2 . . 106.3 ?
C10C C9C C8C . . 114.5(15) ?
C10C C9C H9C1 . . 108.6 ?
C8C C9C H9C1 . . 108.6 ?
C10C C9C H9C2 . . 108.6 ?
C8C C9C H9C2 . . 108.6 ?
H9C1 C9C H9C2 . . 107.6 ?
C9C C10C C1C . . 108.6(11) ?
C9C C10C H10E . . 110.0 ?
C1C C10C H10E . . 110.0 ?
C9C C10C H10F . . 110.0 ?
C1C C10C H10F . . 110.0 ?
H10E C10C H10F . . 108.3 ?
C2B C1B C10B . . 112.86(18) ?
C2B C1B C6B . . 111.91(15) ?
C10B C1B C6B . . 110.75(16) ?
C2B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C1B C2B C3B . . 111.61(19) ?
C1B C2B H2B1 . . 109.3 ?
C3B C2B H2B1 . . 109.3 ?
C1B C2B H2B2 . . 109.3 ?
C3B C2B H2B2 . . 109.3 ?
H2B1 C2B H2B2 . . 108.0 ?
C4B C3B C2B . . 111.23(17) ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C5B C4B C3B . . 111.3(2) ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 113.13(17) ?
C4B C5B H5B1 . . 109.0 ?
C6B C5B H5B1 . . 109.0 ?
C4B C5B H5B2 . . 109.0 ?
C6B C5B H5B2 . . 109.0 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.04(19) ?
C7B C6B C1B . . 111.54(15) ?
C5B C6B C1B . . 110.76(16) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C6B C7B C8B . . 108.5(3) ?
C6B C7B H7B1 . . 110.0 ?
C8B C7B H7B1 . . 110.0 ?
C6B C7B H7B2 . . 110.0 ?
C8B C7B H7B2 . . 110.0 ?
H7B1 C7B H7B2 . . 108.4 ?
C7B C8B C9B . . 110.6(4) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.1 ?
C10B C9B C8B . . 107.4(3) ?
C10B C9B H9B1 . . 110.2 ?
C8B C9B H9B1 . . 110.2 ?
C10B C9B H9B2 . . 110.2 ?
C8B C9B H9B2 . . 110.2 ?
H9B1 C9B H9B2 . . 108.5 ?
C9B C10B C1B . . 113.5(2) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C10D C1D C2D . . 112.1(10) ?
C10D C1D C6D . . 111.2(9) ?
C2D C1D C6D . . 108.7(9) ?
C10D C1D H1D . . 108.2 ?
C2D C1D H1D . . 108.2 ?
C6D C1D H1D . . 108.2 ?
C3D C2D C1D . . 115.7(12) ?
C3D C2D H2D1 . . 108.4 ?
C1D C2D H2D1 . . 108.4 ?
C3D C2D H2D2 . . 108.4 ?
C1D C2D H2D2 . . 108.4 ?
H2D1 C2D H2D2 . . 107.4 ?
C2D C3D C4D . . 109.2(11) ?
C2D C3D H3D1 . . 109.8 ?
C4D C3D H3D1 . . 109.8 ?
C2D C3D H3D2 . . 109.8 ?
C4D C3D H3D2 . . 109.8 ?
H3D1 C3D H3D2 . . 108.3 ?
C3D C4D C5D . . 111.4(10) ?
C3D C4D H4D1 . . 109.3 ?
C5D C4D H4D1 . . 109.3 ?
C3D C4D H4D2 . . 109.3 ?
C5D C4D H4D2 . . 109.3 ?
H4D1 C4D H4D2 . . 108.0 ?
C6D C5D C4D . . 110.7(10) ?
C6D C5D H5D1 . . 109.5 ?
C4D C5D H5D1 . . 109.5 ?
C6D C5D H5D2 . . 109.5 ?
C4D C5D H5D2 . . 109.5 ?
H5D1 C5D H5D2 . . 108.1 ?
C5D C6D C1D . . 111.0(9) ?
C5D C6D C7D . . 110.3(10) ?
C1D C6D C7D . . 108.3(9) ?
C5D C6D H6D . . 109.1 ?
C1D C6D H6D . . 109.1 ?
C7D C6D H6D . . 109.1 ?
C8D C7D C6D . . 124.1(17) ?
C8D C7D H7D1 . . 106.3 ?
C6D C7D H7D1 . . 106.3 ?
C8D C7D H7D2 . . 106.3 ?
C6D C7D H7D2 . . 106.3 ?
H7D1 C7D H7D2 . . 106.4 ?
C7D C8D C9D . . 125.(2) ?
C7D C8D H8D1 . . 106.0 ?
C9D C8D H8D1 . . 106.0 ?
C7D C8D H8D2 . . 106.0 ?
C9D C8D H8D2 . . 106.0 ?
H8D1 C8D H8D2 . . 106.3 ?
C10D C9D C8D . . 112.8(14) ?
C10D C9D H9D1 . . 109.0 ?
C8D C9D H9D1 . . 109.0 ?
C10D C9D H9D2 . . 109.0 ?
C8D C9D H9D2 . . 109.0 ?
H9D1 C9D H9D2 . . 107.8 ?
C9D C10D C1D . . 109.2(11) ?
C9D C10D H10G . . 109.8 ?
C1D C10D H10G . . 109.8 ?
C9D C10D H10H . . 109.8 ?
C1D C10D H10H . . 109.8 ?
H10G C10D H10H . . 108.3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.32(19) ?
C6A C1A C2A C3A . . . . 55.1(2) ?
C1A C2A C3A C4A . . . . -55.9(3) ?
C2A C3A C4A C5A . . . . 55.2(3) ?
C3A C4A C5A C6A . . . . -54.4(3) ?
C4A C5A C6A C7A . . . . -72.9(3) ?
C4A C5A C6A C1A . . . . 52.9(3) ?
C2A C1A C6A C7A . . . . 73.7(2) ?
C10A C1A C6A C7A . . . . -53.1(2) ?
C2A C1A C6A C5A . . . . -53.0(2) ?
C10A C1A C6A C5A . . . . -179.73(19) ?
C5A C6A C7A C8A . . . . -176.1(2) ?
C1A C6A C7A C8A . . . . 58.6(3) ?
C6A C7A C8A C9A . . . . -63.2(4) ?
C7A C8A C9A C10A . . . . 60.9(5) ?
C2A C1A C10A C9A . . . . -73.4(3) ?
C6A C1A C10A C9A . . . . 52.9(3) ?
C8A C9A C10A C1A . . . . -56.1(5) ?
C10C C1C C2C C3C . . . . -68.9(15) ?
C6C C1C C2C C3C . . . . 54.6(15) ?
C1C C2C C3C C4C . . . . -55.4(18) ?
C2C C3C C4C C5C . . . . 54.7(17) ?
C3C C4C C5C C6C . . . . -58.7(16) ?
C4C C5C C6C C7C . . . . 179.8(11) ?
C4C C5C C6C C1C . . . . 57.8(14) ?
C10C C1C C6C C5C . . . . 70.8(12) ?
C2C C1C C6C C5C . . . . -54.0(13) ?
C10C C1C C6C C7C . . . . -52.1(12) ?
C2C C1C C6C C7C . . . . -176.9(11) ?
C5C C6C C7C C8C . . . . -106.(2) ?
C1C C6C C7C C8C . . . . 17.(2) ?
C6C C7C C8C C9C . . . . 9.(3) ?
C7C C8C C9C C10C . . . . 0.(3) ?
C8C C9C C10C C1C . . . . -35.1(18) ?
C2C C1C C10C C9C . . . . -177.0(12) ?
C6C C1C C10C C9C . . . . 60.9(13) ?
C10B C1B C2B C3B . . . . -179.25(18) ?
C6B C1B C2B C3B . . . . 55.0(2) ?
C1B C2B C3B C4B . . . . -55.7(3) ?
C2B C3B C4B C5B . . . . 54.7(3) ?
C3B C4B C5B C6B . . . . -54.1(3) ?
C4B C5B C6B C7B . . . . -73.2(3) ?
C4B C5B C6B C1B . . . . 52.8(3) ?
C2B C1B C6B C7B . . . . 74.0(2) ?
C10B C1B C6B C7B . . . . -52.9(2) ?
C2B C1B C6B C5B . . . . -52.9(2) ?
C10B C1B C6B C5B . . . . -179.76(18) ?
C5B C6B C7B C8B . . . . -176.3(3) ?
C1B C6B C7B C8B . . . . 58.1(3) ?
C6B C7B C8B C9B . . . . -63.3(5) ?
C7B C8B C9B C10B . . . . 61.3(6) ?
C8B C9B C10B C1B . . . . -56.3(5) ?
C2B C1B C10B C9B . . . . -73.6(3) ?
C6B C1B C10B C9B . . . . 52.8(3) ?
C10D C1D C2D C3D . . . . -69.8(16) ?
C6D C1D C2D C3D . . . . 53.6(15) ?
C1D C2D C3D C4D . . . . -53.6(17) ?
C2D C3D C4D C5D . . . . 54.4(16) ?
C3D C4D C5D C6D . . . . -59.0(15) ?
C4D C5D C6D C1D . . . . 58.9(13) ?
C4D C5D C6D C7D . . . . 178.9(11) ?
C10D C1D C6D C5D . . . . 69.2(12) ?
C2D C1D C6D C5D . . . . -54.6(13) ?
C10D C1D C6D C7D . . . . -52.0(12) ?
C2D C1D C6D C7D . . . . -175.9(10) ?
C5D C6D C7D C8D . . . . -104.(2) ?
C1D C6D C7D C8D . . . . 18.(2) ?
C6D C7D C8D C9D . . . . 7.(4) ?
C7D C8D C9D C10D . . . . 2.(3) ?
C8D C9D C10D C1D . . . . -35.4(18) ?
C2D C1D C10D C9D . . . . -176.7(12) ?
C6D C1D C10D C9D . . . . 61.4(13) ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_Dec_k180K_220K_hu_mI
_database_code_depnum_ccdc_archive 'CCDC 2305834'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_chemical_name_systematic        
'cis-Decalin (HT form refined in monoclinic SG)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         138.24

_chemical_melting_point          229

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9659(5)
_cell_length_b                   8.2828(4)
_cell_length_c                   18.4270(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.0193(12)
_cell_angle_gamma                90
_cell_volume                     1786.28(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3887
_cell_measurement_theta_min      2.7065
_cell_measurement_theta_max      25.2261
_cell_measurement_temperature    220.(2)

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      220.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10524
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             1563
_reflns_number_gt                1211
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1258
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         1563
_refine_ls_number_parameters     133
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.7870P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.106
_refine_diff_density_min         -0.105
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0027(9)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.64940(15) 0.3779(2) 0.57912(9) 0.0532(5) Uani d . P D 0.806(3) A 1
H H1 0.6349 0.36 0.5248 0.064 Uiso calc U P R 0.806(3) A 1
C C2 0.73385(16) 0.2491(3) 0.61480(12) 0.0707(6) Uani d . P D 0.806(3) A 1
H H2A 0.753 0.2662 0.6686 0.085 Uiso calc U P R 0.806(3) A 1
H H2B 0.8043 0.2593 0.596 0.085 Uiso calc U P R 0.806(3) A 1
C C3 0.6854(3) 0.0786(3) 0.5986(2) 0.0904(9) Uani d . P D 0.806(3) A 1
H H3A 0.6735 0.0572 0.5452 0.108 Uiso calc U P R 0.806(3) A 1
H H3B 0.7405 -0.0005 0.6245 0.108 Uiso calc U P R 0.806(3) A 1
C C4 0.5731(3) 0.0595(3) 0.6235(2) 0.0845(8) Uani d . P D 0.806(3) A 1
H H4A 0.5865 0.0678 0.6777 0.101 Uiso calc U P R 0.806(3) A 1
H H4B 0.5411 -0.0475 0.6092 0.101 Uiso calc U P R 0.806(3) A 1
C C5 0.48864(17) 0.1885(3) 0.58872(15) 0.0696(6) Uani d . P D 0.806(3) A 1
H H5A 0.4191 0.1779 0.6085 0.083 Uiso calc U P R 0.806(3) A 1
H H5B 0.4678 0.1698 0.5351 0.083 Uiso calc U P R 0.806(3) A 1
C C6 0.53426(13) 0.3609(2) 0.60259(9) 0.0522(5) Uani d . P D 0.806(3) A 1
H H6 0.4796 0.4328 0.57 0.063 Uiso calc U P R 0.806(3) A 1
C C7 0.54069(17) 0.4176(3) 0.68191(13) 0.0621(6) Uani d . P D 0.806(3) A 1
H H7A 0.4644 0.412 0.6934 0.075 Uiso calc U P R 0.806(3) A 1
H H7B 0.591 0.3452 0.7161 0.075 Uiso calc U P R 0.806(3) A 1
C C8 0.58534(18) 0.5890(3) 0.69371(16) 0.0725(6) Uani d . P D 0.806(3) A 1
H H8A 0.5927 0.6186 0.746 0.087 Uiso calc U P R 0.806(3) A 1
H H8B 0.5306 0.6632 0.6638 0.087 Uiso calc U P R 0.806(3) A 1
C C9 0.70087(17) 0.6063(3) 0.67225(14) 0.0706(6) Uani d . P D 0.806(3) A 1
H H9A 0.7247 0.7197 0.6767 0.085 Uiso calc U P R 0.806(3) A 1
H H9B 0.7579 0.5427 0.7064 0.085 Uiso calc U P R 0.806(3) A 1
C C10 0.69554(18) 0.5492(3) 0.59317(11) 0.0646(6) Uani d . P D 0.806(3) A 1
H H10A 0.7724 0.5539 0.5826 0.078 Uiso calc U P R 0.806(3) A 1
H H10B 0.6467 0.623 0.5589 0.078 Uiso calc U P R 0.806(3) A 1
C C1B 0.5993(5) 0.3046(8) 0.6787(4) 0.053(2) Uiso d . P D 0.194(3) A 2
H H1B 0.6113 0.2279 0.7208 0.063 Uiso calc U P R 0.194(3) A 2
C C2B 0.5068(8) 0.2360(13) 0.6180(5) 0.064(3) Uiso d . P D 0.194(3) A 2
H H2B1 0.4356 0.2255 0.636 0.076 Uiso calc U P R 0.194(3) A 2
H H2B2 0.4928 0.3094 0.5753 0.076 Uiso calc U P R 0.194(3) A 2
C C3B 0.5423(10) 0.0742(16) 0.5948(6) 0.070(4) Uiso d . P D 0.194(3) A 2
H H3B1 0.4811 0.0288 0.5564 0.084 Uiso calc U P R 0.194(3) A 2
H H3B2 0.5556 0.0007 0.6374 0.084 Uiso calc U P R 0.194(3) A 2
C C4B 0.6508(8) 0.0898(15) 0.5647(6) 0.073(4) Uiso d . P D 0.194(3) A 2
H H4B1 0.6731 -0.0165 0.549 0.087 Uiso calc U P R 0.194(3) A 2
H H4B2 0.637 0.1612 0.5213 0.087 Uiso calc U P R 0.194(3) A 2
C C5B 0.7447(9) 0.1569(13) 0.6230(5) 0.068(3) Uiso d . P D 0.194(3) A 2
H H5B1 0.8132 0.1703 0.6023 0.082 Uiso calc U P R 0.194(3) A 2
H H5B2 0.7628 0.0798 0.6641 0.082 Uiso calc U P R 0.194(3) A 2
C C6B 0.7131(6) 0.3196(8) 0.6527(4) 0.0533(19) Uiso d . P D 0.194(3) A 2
H H6B 0.7732 0.3473 0.6965 0.064 Uiso calc U P R 0.194(3) A 2
C C7B 0.7072(8) 0.4537(12) 0.5976(5) 0.058(2) Uiso d . P D 0.194(3) A 2
H H7B1 0.6497 0.4273 0.5531 0.069 Uiso calc U P R 0.194(3) A 2
H H7B2 0.7812 0.4633 0.5831 0.069 Uiso calc U P R 0.194(3) A 2
C C8B 0.6772(8) 0.6142(12) 0.6282(7) 0.067(3) Uiso d . P D 0.194(3) A 2
H H8B1 0.6727 0.6976 0.59 0.081 Uiso calc U P R 0.194(3) A 2
H H8B2 0.7376 0.6451 0.6705 0.081 Uiso calc U P R 0.194(3) A 2
C C9B 0.5639(8) 0.6048(12) 0.6528(6) 0.075(3) Uiso d . P D 0.194(3) A 2
H H9B1 0.5494 0.7063 0.6765 0.09 Uiso calc U P R 0.194(3) A 2
H H9B2 0.5017 0.5871 0.6097 0.09 Uiso calc U P R 0.194(3) A 2
C C10B 0.5690(10) 0.4664(13) 0.7071(6) 0.069(3) Uiso d . P D 0.194(3) A 2
H H10C 0.6255 0.4927 0.7522 0.082 Uiso calc U P R 0.194(3) A 2
H H10D 0.4945 0.4571 0.7209 0.082 Uiso calc U P R 0.194(3) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.522(3) ?
C1 C10 . 1.525(3) ?
C1 C6 . 1.534(2) ?
C1 H1 . 0.99 ?
C2 C3 . 1.532(4) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C3 C4 . 1.515(3) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C4 C5 . 1.518(3) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C5 C6 . 1.531(3) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C6 C7 . 1.522(3) ?
C6 H6 . 0.99 ?
C7 C8 . 1.517(3) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C8 C9 . 1.522(3) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C9 C10 . 1.521(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C1B C10B . 1.510(11) ?
C1B C2B . 1.512(10) ?
C1B C6B . 1.539(9) ?
C1B H1B . 0.99 ?
C2B C3B . 1.495(13) ?
C2B H2B1 . 0.98 ?
C2B H2B2 . 0.98 ?
C3B C4B . 1.520(13) ?
C3B H3B1 . 0.98 ?
C3B H3B2 . 0.98 ?
C4B C5B . 1.491(12) ?
C4B H4B1 . 0.98 ?
C4B H4B2 . 0.98 ?
C5B C6B . 1.531(10) ?
C5B H5B1 . 0.98 ?
C5B H5B2 . 0.98 ?
C6B C7B . 1.497(10) ?
C6B H6B . 0.99 ?
C7B C8B . 1.516(11) ?
C7B H7B1 . 0.98 ?
C7B H7B2 . 0.98 ?
C8B C9B . 1.519(11) ?
C8B H8B1 . 0.98 ?
C8B H8B2 . 0.98 ?
C9B C10B . 1.515(12) ?
C9B H9B1 . 0.98 ?
C9B H9B2 . 0.98 ?
C10B H10C . 0.98 ?
C10B H10D . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 113.25(18) ?
C2 C1 C6 . . 111.61(14) ?
C10 C1 C6 . . 110.64(15) ?
C2 C1 H1 . . 107.0 ?
C10 C1 H1 . . 107.0 ?
C6 C1 H1 . . 107.0 ?
C1 C2 C3 . . 111.82(19) ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2B . . 109.3 ?
C3 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 111.2(2) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 110.7(2) ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C5 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 113.8(2) ?
C4 C5 H5A . . 108.8 ?
C6 C5 H5A . . 108.8 ?
C4 C5 H5B . . 108.8 ?
C6 C5 H5B . . 108.8 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 113.15(17) ?
C7 C6 C1 . . 111.94(14) ?
C5 C6 C1 . . 110.40(15) ?
C7 C6 H6 . . 107.0 ?
C5 C6 H6 . . 107.0 ?
C1 C6 H6 . . 107.0 ?
C8 C7 C6 . . 111.88(18) ?
C8 C7 H7A . . 109.2 ?
C6 C7 H7A . . 109.2 ?
C8 C7 H7B . . 109.2 ?
C6 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
C7 C8 C9 . . 111.26(16) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.15(18) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C1 . . 113.16(16) ?
C9 C10 H10A . . 108.9 ?
C1 C10 H10A . . 108.9 ?
C9 C10 H10B . . 108.9 ?
C1 C10 H10B . . 108.9 ?
H10A C10 H10B . . 107.8 ?
C10B C1B C2B . . 113.4(7) ?
C10B C1B C6B . . 109.2(6) ?
C2B C1B C6B . . 111.1(6) ?
C10B C1B H1B . . 107.7 ?
C2B C1B H1B . . 107.7 ?
C6B C1B H1B . . 107.7 ?
C3B C2B C1B . . 109.9(8) ?
C3B C2B H2B1 . . 109.7 ?
C1B C2B H2B1 . . 109.7 ?
C3B C2B H2B2 . . 109.7 ?
C1B C2B H2B2 . . 109.7 ?
H2B1 C2B H2B2 . . 108.2 ?
C2B C3B C4B . . 110.1(10) ?
C2B C3B H3B1 . . 109.6 ?
C4B C3B H3B1 . . 109.6 ?
C2B C3B H3B2 . . 109.6 ?
C4B C3B H3B2 . . 109.6 ?
H3B1 C3B H3B2 . . 108.2 ?
C5B C4B C3B . . 109.9(9) ?
C5B C4B H4B1 . . 109.7 ?
C3B C4B H4B1 . . 109.7 ?
C5B C4B H4B2 . . 109.7 ?
C3B C4B H4B2 . . 109.7 ?
H4B1 C4B H4B2 . . 108.2 ?
C4B C5B C6B . . 112.4(8) ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.9 ?
C7B C6B C5B . . 113.0(7) ?
C7B C6B C1B . . 110.6(6) ?
C5B C6B C1B . . 109.9(6) ?
C7B C6B H6B . . 107.7 ?
C5B C6B H6B . . 107.7 ?
C1B C6B H6B . . 107.7 ?
C6B C7B C8B . . 112.3(7) ?
C6B C7B H7B1 . . 109.1 ?
C8B C7B H7B1 . . 109.1 ?
C6B C7B H7B2 . . 109.1 ?
C8B C7B H7B2 . . 109.1 ?
H7B1 C7B H7B2 . . 107.9 ?
C7B C8B C9B . . 111.2(8) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 108.7(8) ?
C10B C9B H9B1 . . 109.9 ?
C8B C9B H9B1 . . 109.9 ?
C10B C9B H9B2 . . 109.9 ?
C8B C9B H9B2 . . 109.9 ?
H9B1 C9B H9B2 . . 108.3 ?
C1B C10B C9B . . 115.0(8) ?
C1B C10B H10C . . 108.5 ?
C9B C10B H10C . . 108.5 ?
C1B C10B H10D . . 108.5 ?
C9B C10B H10D . . 108.5 ?
H10C C10B H10D . . 107.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -179.17(18) ?
C6 C1 C2 C3 . . . . 55.2(2) ?
C1 C2 C3 C4 . . . . -56.3(3) ?
C2 C3 C4 C5 . . . . 54.9(4) ?
C3 C4 C5 C6 . . . . -54.6(4) ?
C4 C5 C6 C7 . . . . -73.2(3) ?
C4 C5 C6 C1 . . . . 53.1(3) ?
C2 C1 C6 C7 . . . . 74.4(2) ?
C10 C1 C6 C7 . . . . -52.70(19) ?
C2 C1 C6 C5 . . . . -52.6(2) ?
C10 C1 C6 C5 . . . . -179.71(17) ?
C5 C6 C7 C8 . . . . -179.60(17) ?
C1 C6 C7 C8 . . . . 54.9(2) ?
C6 C7 C8 C9 . . . . -55.6(3) ?
C7 C8 C9 C10 . . . . 54.7(3) ?
C8 C9 C10 C1 . . . . -54.2(3) ?
C2 C1 C10 C9 . . . . -73.3(2) ?
C6 C1 C10 C9 . . . . 52.9(2) ?
C10B C1B C2B C3B . . . . -178.4(8) ?
C6B C1B C2B C3B . . . . 58.3(10) ?
C1B C2B C3B C4B . . . . -60.9(11) ?
C2B C3B C4B C5B . . . . 60.0(12) ?
C3B C4B C5B C6B . . . . -56.6(12) ?
C4B C5B C6B C7B . . . . -70.6(11) ?
C4B C5B C6B C1B . . . . 53.5(10) ?
C10B C1B C6B C7B . . . . -54.0(9) ?
C2B C1B C6B C7B . . . . 71.8(9) ?
C10B C1B C6B C5B . . . . -179.4(7) ?
C2B C1B C6B C5B . . . . -53.6(8) ?
C5B C6B C7B C8B . . . . -179.4(8) ?
C1B C6B C7B C8B . . . . 57.0(10) ?
C6B C7B C8B C9B . . . . -57.8(11) ?
C7B C8B C9B C10B . . . . 54.4(12) ?
C2B C1B C10B C9B . . . . -69.2(11) ?
C6B C1B C10B C9B . . . . 55.2(10) ?
C8B C9B C10B C1B . . . . -55.4(12) ?









#===END

_exptl_crystal_recrystallization_method 'From the Melt'
