# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_KNT7220_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1991134'
loop_
_audit_author_name
_audit_author_address
'Krishna Nand Tripathi'
;IIT Delhi
India
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 N O2'
_chemical_formula_sum            'C15 H13 N O2'
_chemical_formula_weight         239.26

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.805(3)
_cell_length_b                   6.864(2)
_cell_length_c                   10.545(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.673(10)
_cell_angle_gamma                90
_cell_volume                     596.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4304
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             252.0
_exptl_transmission_factor_min   0.981
_exptl_transmission_factor_max   0.986
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15717
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.472
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1611
_reflns_number_gt                1172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1603
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.4358(2) 0.2500 0.56821(17) 0.0528(5) Uani 1 2 d S T P . .
O1 O 0.1787(2) 0.2500 0.4366(2) 0.0665(6) Uani 1 2 d S T P . .
C10 C 0.5314(3) 0.2500 0.3402(2) 0.0390(5) Uani 1 2 d S T P . .
N1 N 0.1450(3) 0.2500 0.0934(3) 0.0691(8) Uani 1 2 d S T P . .
C5 C 0.6526(3) 0.2500 0.4762(2) 0.0415(5) Uani 1 2 d S T P . .
C8 C 0.3726(3) 0.2500 0.3277(2) 0.0403(5) Uani 1 2 d S T P . .
C11 C 0.5759(3) 0.2500 0.2148(2) 0.0486(6) Uani 1 2 d S T P . .
H11 H 0.4735 0.2500 0.1373 0.058 Uiso 1 2 calc R U P . .
C6 C 0.5987(3) 0.2500 0.5853(2) 0.0459(6) Uani 1 2 d S T P . .
C9 C 0.2437(3) 0.2500 0.1977(3) 0.0486(6) Uani 1 2 d S T P . .
C7 C 0.3170(3) 0.2500 0.4432(3) 0.0460(6) Uani 1 2 d S T P . .
C4 C 0.8214(3) 0.2500 0.5061(3) 0.0533(7) Uani 1 2 d S T P . .
H4 H 0.8617 0.2500 0.4356 0.064 Uiso 1 2 calc R U P . .
C12 C 0.6730(2) 0.4289(3) 0.1971(2) 0.0593(6) Uani 1 1 d . . . . .
H12A H 0.6006 0.5316 0.1476 0.071 Uiso 1 1 calc R U . . .
H12B H 0.7420 0.4792 0.2843 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9277(4) 0.2500 0.6376(3) 0.0667(8) Uani 1 2 d S T P . .
H3 H 1.0390 0.2500 0.6556 0.080 Uiso 1 2 calc R U P . .
C1 C 0.7057(4) 0.2500 0.7184(3) 0.0620(8) Uani 1 2 d S T P . .
H1 H 0.6664 0.2500 0.7895 0.074 Uiso 1 2 calc R U P . .
C2 C 0.8691(4) 0.2500 0.7444(3) 0.0710(9) Uani 1 2 d S T P . .
H2 H 0.9414 0.2500 0.8334 0.085 Uiso 1 2 calc R U P . .
C13 C 0.7724(4) 0.3537(5) 0.1186(3) 0.1041(10) Uani 1 1 d . . . . .
H13A H 0.7282 0.4012 0.0261 0.125 Uiso 1 1 calc R U . . .
H13B H 0.8829 0.4012 0.1588 0.125 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C7 1.363(3) . ?
O2 C6 1.381(3) . ?
O1 C7 1.195(3) . ?
C10 C8 1.358(3) . ?
C10 C5 1.454(3) . ?
C10 C11 1.505(3) . ?
N1 C9 1.136(3) . ?
C5 C6 1.391(3) . ?
C5 C4 1.407(4) . ?
C8 C9 1.439(3) . ?
C8 C7 1.464(3) . ?
C11 C12 1.545(2) . ?
C11 C12 1.545(2) 4_565 ?
C11 H11 0.9800 . ?
C6 C1 1.386(3) . ?
C4 C3 1.372(4) . ?
C4 H4 0.9300 . ?
C12 C13 1.492(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C3 C2 1.394(5) . ?
C3 H3 0.9300 . ?
C1 C2 1.367(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C13 C13 1.424(6) 4_565 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 C6 122.22(18) . . ?
C8 C10 C5 117.9(2) . . ?
C8 C10 C11 119.5(2) . . ?
C5 C10 C11 122.6(2) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C10 118.1(2) . . ?
C4 C5 C10 124.8(2) . . ?
C10 C8 C9 122.1(2) . . ?
C10 C8 C7 123.7(2) . . ?
C9 C8 C7 114.2(2) . . ?
C10 C11 C12 115.66(14) . . ?
C10 C11 C12 115.66(14) . 4_565 ?
C12 C11 C12 105.3(2) . 4_565 ?
C10 C11 H11 106.5 . . ?
C12 C11 H11 106.5 . . ?
C12 C11 H11 106.5 4_565 . ?
O2 C6 C1 115.8(2) . . ?
O2 C6 C5 122.2(2) . . ?
C1 C6 C5 122.0(3) . . ?
N1 C9 C8 178.2(3) . . ?
O1 C7 O2 118.3(2) . . ?
O1 C7 C8 125.8(2) . . ?
O2 C7 C8 115.9(2) . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C13 C12 C11 104.51(19) . . ?
C13 C12 H12A 110.8 . . ?
C11 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C13 C13 C12 110.22(14) 4_565 . ?
C13 C13 H13A 109.6 4_565 . ?
C12 C13 H13A 109.6 . . ?
C13 C13 H13B 109.6 4_565 . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_bffdgfd_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2181316'
loop_
_audit_author_name
_audit_author_address
'Shashank Singh'
;Indian Institute of Technology, Delhi
India
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H24 O4'
_chemical_formula_sum            'C19 H24 O4'
_chemical_formula_weight         316.38

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2320(12)
_cell_length_b                   9.6032(13)
_cell_length_c                   10.3394(14)
_cell_angle_alpha                75.363(4)
_cell_angle_beta                 80.372(4)
_cell_angle_gamma                79.124(4)
_cell_volume                     864.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    308(2)
_cell_measurement_reflns_used    4347
_cell_measurement_theta_min      2.052
_cell_measurement_theta_max      28.422

_exptl_crystal_description       SHEAT
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      308(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37970
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         28.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4347
_reflns_number_gt                3112
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.30899(9) 0.68329(9) 0.75723(9) 0.0461(3) Uani 1 1 d . . . . .
O002 O 0.62546(10) 0.53460(10) 0.80907(9) 0.0502(3) Uani 1 1 d . . . . .
O003 O 0.55702(12) 0.41462(10) 0.68108(12) 0.0653(3) Uani 1 1 d . . . . .
O004 O 0.33383(11) 0.87726(11) 0.58644(12) 0.0663(3) Uani 1 1 d . . . . .
C005 C 0.64930(12) 0.77347(13) 0.58528(12) 0.0374(3) Uani 1 1 d . . . . .
H005 H 0.612759 0.869943 0.532186 0.045 Uiso 1 1 calc R U . . .
C006 C 0.65506(13) 0.78835(13) 0.72594(12) 0.0400(3) Uani 1 1 d . . . . .
C007 C 0.38057(14) 0.75733(14) 0.64580(13) 0.0416(3) Uani 1 1 d . . . . .
C008 C 0.79950(13) 0.71767(14) 0.51185(12) 0.0401(3) Uani 1 1 d . . . . .
H008 H 0.829699 0.615889 0.556854 0.048 Uiso 1 1 calc R U . . .
C009 C 0.52951(13) 0.67508(14) 0.60084(13) 0.0397(3) Uani 1 1 d . . . . .
H009 H 0.525629 0.656839 0.512499 0.048 Uiso 1 1 calc R U . . .
C00A C 0.63844(13) 0.66932(15) 0.83246(12) 0.0433(3) Uani 1 1 d . . . . .
C00B C 0.56883(14) 0.53142(14) 0.69665(14) 0.0451(3) Uani 1 1 d . . . . .
C00C C 0.91981(14) 0.80481(16) 0.51778(15) 0.0498(3) Uani 1 1 d . . . . .
H00A H 0.886961 0.907321 0.481387 0.060 Uiso 1 1 calc R U . . .
H00B H 0.933483 0.793132 0.611136 0.060 Uiso 1 1 calc R U . . .
C00D C 0.17174(15) 0.76175(15) 0.81603(15) 0.0498(3) Uani 1 1 d . . . . .
H00D H 0.122184 0.831731 0.744018 0.060 Uiso 1 1 calc R U . . .
C00E C 0.66647(16) 0.91912(16) 0.75675(15) 0.0536(4) Uani 1 1 d . . . . .
H00E H 0.676012 1.001645 0.687706 0.064 Uiso 1 1 calc R U . . .
C00F C 0.63408(16) 0.67481(19) 0.96502(14) 0.0574(4) Uani 1 1 d . . . . .
H00F H 0.622143 0.592911 1.034256 0.069 Uiso 1 1 calc R U . . .
C00G C 0.78668(17) 0.72351(19) 0.36496(14) 0.0582(4) Uani 1 1 d . . . . .
H00C H 0.745277 0.821694 0.322109 0.070 Uiso 1 1 calc R U . . .
H00G H 0.718490 0.659036 0.362476 0.070 Uiso 1 1 calc R U . . .
C00H C 1.06803(16) 0.75718(18) 0.43938(16) 0.0591(4) Uani 1 1 d . . . . .
H00H H 1.139014 0.818462 0.442797 0.071 Uiso 1 1 calc R U . . .
H00I H 1.106213 0.657586 0.481236 0.071 Uiso 1 1 calc R U . . .
C00I C 1.05227(18) 0.7671(2) 0.29387(16) 0.0673(5) Uani 1 1 d . . . . .
H00J H 1.146894 0.730367 0.248108 0.081 Uiso 1 1 calc R U . . .
H00K H 1.024441 0.868105 0.249065 0.081 Uiso 1 1 calc R U . . .
C00J C 0.64786(18) 0.8047(2) 0.99260(17) 0.0700(5) Uani 1 1 d . . . . .
H00L H 0.646509 0.810432 1.081267 0.084 Uiso 1 1 calc R U . . .
C00K C 0.66373(18) 0.9271(2) 0.88854(18) 0.0678(5) Uani 1 1 d . . . . .
H00M H 0.672516 1.014388 0.907794 0.081 Uiso 1 1 calc R U . . .
C00L C 0.93559(19) 0.6796(2) 0.28546(16) 0.0701(5) Uani 1 1 d . . . . .
H00N H 0.970081 0.577028 0.319897 0.084 Uiso 1 1 calc R U . . .
H00O H 0.922122 0.693239 0.191775 0.084 Uiso 1 1 calc R U . . .
C00M C 0.07427(19) 0.64900(19) 0.8860(2) 0.0789(6) Uani 1 1 d . . . . .
H00P H 0.061130 0.594976 0.823415 0.118 Uiso 1 1 calc R U . . .
H00Q H -0.020773 0.696173 0.919287 0.118 Uiso 1 1 calc R U . . .
H00R H 0.120196 0.583828 0.959846 0.118 Uiso 1 1 calc R U . . .
C00N C 0.2130(2) 0.8417(2) 0.9084(2) 0.0819(6) Uani 1 1 d . . . . .
H00S H 0.262007 0.773109 0.978702 0.123 Uiso 1 1 calc R U . . .
H00T H 0.124767 0.894501 0.947503 0.123 Uiso 1 1 calc R U . . .
H00U H 0.278621 0.908511 0.858287 0.123 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.3335(15) . ?
O001 C00D 1.4685(15) . ?
O002 C00B 1.3612(16) . ?
O002 C00A 1.4046(16) . ?
O003 C00B 1.1996(15) . ?
O004 C007 1.1971(15) . ?
C005 C006 1.5074(17) . ?
C005 C008 1.5361(16) . ?
C005 C009 1.5491(16) . ?
C006 C00A 1.3844(18) . ?
C006 C00E 1.3975(18) . ?
C007 C009 1.5141(17) . ?
C008 C00C 1.5288(18) . ?
C008 C00G 1.5292(18) . ?
C009 C00B 1.5023(18) . ?
C00A C00F 1.3785(18) . ?
C00C C00H 1.5228(19) . ?
C00D C00N 1.500(2) . ?
C00D C00M 1.503(2) . ?
C00E C00K 1.380(2) . ?
C00F C00J 1.380(2) . ?
C00G C00L 1.524(2) . ?
C00H C00I 1.513(2) . ?
C00I C00L 1.511(2) . ?
C00J C00K 1.390(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O001 C00D 116.60(10) . . ?
C00B O002 C00A 119.38(10) . . ?
C006 C005 C008 114.73(10) . . ?
C006 C005 C009 105.10(9) . . ?
C008 C005 C009 113.46(10) . . ?
C00A C006 C00E 117.43(12) . . ?
C00A C006 C005 118.84(11) . . ?
C00E C006 C005 123.59(12) . . ?
O004 C007 O001 124.16(13) . . ?
O004 C007 C009 122.54(11) . . ?
O001 C007 C009 113.30(11) . . ?
C00C C008 C005 111.38(10) . . ?
C00C C008 C00G 109.70(11) . . ?
C005 C008 C00G 111.04(10) . . ?
C007 C009 C00B 112.77(10) . . ?
C007 C009 C005 108.07(10) . . ?
C00B C009 C005 110.59(10) . . ?
C006 C00A C00F 122.98(13) . . ?
C006 C00A O002 120.54(11) . . ?
C00F C00A O002 116.48(12) . . ?
O003 C00B O002 117.57(12) . . ?
O003 C00B C009 125.54(13) . . ?
O002 C00B C009 116.88(11) . . ?
C00H C00C C008 112.54(12) . . ?
O001 C00D C00N 108.07(11) . . ?
O001 C00D C00M 106.35(11) . . ?
C00N C00D C00M 113.80(15) . . ?
C00K C00E C006 120.69(15) . . ?
C00A C00F C00J 118.44(15) . . ?
C008 C00G C00L 112.81(12) . . ?
C00I C00H C00C 111.49(12) . . ?
C00H C00I C00L 110.54(13) . . ?
C00F C00J C00K 120.35(14) . . ?
C00E C00K C00J 120.10(15) . . ?
C00I C00L C00G 112.36(13) . . ?

_refine_diff_density_max         0.156
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.037

