# Supplementary Information (SI) for ChemComm.
# 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_10feba_o_0m
_database_code_depnum_ccdc_archive 'CCDC 2288295'
loop_
_audit_author_name
_audit_author_address
'Kumar M.'
;IIT Kanpur
India
;
_audit_update_record             
;
2023-08-12 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
manojkumar21@iitk.ac.in
_chemical_name_common            ?
_chemical_name_systematic        Manoj
_chemical_formula_moiety         '2(C13 H14 O4)'
_chemical_formula_sum            'C26 H28 O8'
_chemical_formula_weight         468.48
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   11.6135(4)
_cell_length_b                   5.8166(2)
_cell_length_c                   16.6086(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.0640(10)
_cell_angle_gamma                90
_cell_volume                     1121.20(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8183
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8742.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_preparation       Acetone
_exptl_crystal_recrystallization_method 'Slow evporation'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14371
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1790
_reflns_number_total             2065
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+0.6729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C00B(H00D,H00E), C00C(H00F,H00G), C00D(H00H,H00I)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C00A(H00C), C00E(H00J), C00G(H00K), C00H(H00L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.34341(9) 0.53840(18) 0.36357(6) 0.0180(3) Uani 1 1 d . . . . .
O002 O 0.28235(8) 0.17831(17) 0.40215(6) 0.0174(3) Uani 1 1 d . . . . .
O003 O 0.46923(8) 0.25066(19) 0.40674(6) 0.0189(3) Uani 1 1 d . . . . .
O004 O 0.90596(10) 0.0625(3) 0.35666(8) 0.0373(4) Uani 1 1 d . . . . .
C005 C 0.61332(13) -0.0418(3) 0.40143(9) 0.0190(3) Uani 1 1 d . . . . .
H005 H 0.569943 -0.142695 0.431439 0.023 Uiso 1 1 calc R U . . .
C006 C 0.36549(12) 0.3033(3) 0.36202(9) 0.0161(3) Uani 1 1 d . . . . .
C007 C 0.47643(13) 0.0463(3) 0.28506(9) 0.0191(3) Uani 1 1 d . . . . .
H00A H 0.519604 0.030935 0.236429 0.023 Uiso 1 1 calc R U . . .
H00B H 0.444261 -0.101825 0.298869 0.023 Uiso 1 1 calc R U . . .
C008 C 0.72704(13) -0.0702(3) 0.40152(9) 0.0225(4) Uani 1 1 d . . . . .
H008 H 0.759798 -0.196521 0.427904 0.027 Uiso 1 1 calc R U . . .
C009 C 0.55223(12) 0.1450(3) 0.35529(9) 0.0167(3) Uani 1 1 d . . . . .
C00A C 0.18532(13) 0.6048(3) 0.45289(9) 0.0220(4) Uani 1 1 d . . . . .
H00C H 0.149902 0.717751 0.482929 0.026 Uiso 1 1 calc R U . . .
C00B C 0.31236(13) 0.6264(3) 0.44102(9) 0.0203(3) Uani 1 1 d . . . . .
H00D H 0.334524 0.786901 0.445191 0.024 Uiso 1 1 calc R U . . .
H00E H 0.354120 0.542434 0.483229 0.024 Uiso 1 1 calc R U . . .
C00C C 0.38300(13) 0.2288(3) 0.27546(9) 0.0198(3) Uani 1 1 d . . . . .
H00F H 0.408334 0.356366 0.242903 0.024 Uiso 1 1 calc R U . . .
H00G H 0.312790 0.165078 0.251203 0.024 Uiso 1 1 calc R U . . .
C00D C 0.16496(13) 0.2315(3) 0.37946(9) 0.0204(3) Uani 1 1 d . . . . .
H00H H 0.117007 0.099333 0.390350 0.024 Uiso 1 1 calc R U . . .
H00I H 0.159330 0.261236 0.321989 0.024 Uiso 1 1 calc R U . . .
C00E C 0.12038(13) 0.4355(3) 0.42343(9) 0.0225(4) Uani 1 1 d . . . . .
H00J H 0.041433 0.444037 0.430566 0.027 Uiso 1 1 calc R U . . .
C00F C 0.80196(13) 0.0928(3) 0.36104(9) 0.0245(4) Uani 1 1 d . . . . .
C00G C 0.63239(13) 0.3259(3) 0.32590(9) 0.0218(4) Uani 1 1 d . . . . .
H00K H 0.601146 0.462392 0.305753 0.026 Uiso 1 1 calc R U . . .
C00H C 0.74609(14) 0.3001(3) 0.32735(10) 0.0264(4) Uani 1 1 d . . . . .
H00L H 0.791479 0.415990 0.306528 0.032 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 C006 1.3915(18) . ?
O001 C00B 1.4423(18) . ?
O002 C006 1.3971(18) . ?
O002 C00D 1.4350(17) . ?
O003 C006 1.4257(17) . ?
O003 C009 1.4478(17) . ?
O004 C00F 1.2254(19) . ?
C005 H005 0.9300 . ?
C005 C008 1.331(2) . ?
C005 C009 1.494(2) . ?
C006 C00C 1.522(2) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C009 1.546(2) . ?
C007 C00C 1.522(2) . ?
C008 H008 0.9300 . ?
C008 C00F 1.466(2) . ?
C009 C00G 1.498(2) . ?
C00A H00C 0.9300 . ?
C00A C00B 1.501(2) . ?
C00A C00E 1.323(2) . ?
C00B H00D 0.9700 . ?
C00B H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00C H00G 0.9700 . ?
C00D H00H 0.9700 . ?
C00D H00I 0.9700 . ?
C00D C00E 1.496(2) . ?
C00E H00J 0.9300 . ?
C00F C00H 1.470(3) . ?
C00G H00K 0.9300 . ?
C00G C00H 1.328(2) . ?
C00H H00L 0.9300 . ?

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
C006 O001 C00B 114.68(11) . . ?
C006 O002 C00D 115.40(11) . . ?
C006 O003 C009 110.60(10) . . ?
C008 C005 H005 118.5 . . ?
C008 C005 C009 122.94(14) . . ?
C009 C005 H005 118.5 . . ?
O001 C006 O002 111.81(12) . . ?
O001 C006 O003 110.75(12) . . ?
O001 C006 C00C 109.17(12) . . ?
O002 C006 O003 103.01(11) . . ?
O002 C006 C00C 114.87(12) . . ?
O003 C006 C00C 106.96(11) . . ?
H00A C007 H00B 109.3 . . ?
C009 C007 H00A 111.4 . . ?
C009 C007 H00B 111.4 . . ?
C00C C007 H00A 111.4 . . ?
C00C C007 H00B 111.4 . . ?
C00C C007 C009 101.79(12) . . ?
C005 C008 H008 119.2 . . ?
C005 C008 C00F 121.62(15) . . ?
C00F C008 H008 119.2 . . ?
O003 C009 C005 108.65(12) . . ?
O003 C009 C007 103.28(11) . . ?
O003 C009 C00G 109.20(12) . . ?
C005 C009 C007 111.34(13) . . ?
C005 C009 C00G 112.87(12) . . ?
C00G C009 C007 111.01(12) . . ?
C00B C00A H00C 117.8 . . ?
C00E C00A H00C 117.8 . . ?
C00E C00A C00B 124.33(14) . . ?
O001 C00B C00A 111.46(12) . . ?
O001 C00B H00D 109.3 . . ?
O001 C00B H00E 109.3 . . ?
C00A C00B H00D 109.3 . . ?
C00A C00B H00E 109.3 . . ?
H00D C00B H00E 108.0 . . ?
C006 C00C C007 102.63(12) . . ?
C006 C00C H00F 111.2 . . ?
C006 C00C H00G 111.2 . . ?
C007 C00C H00F 111.2 . . ?
C007 C00C H00G 111.2 . . ?
H00F C00C H00G 109.2 . . ?
O002 C00D H00H 109.1 . . ?
O002 C00D H00I 109.1 . . ?
O002 C00D C00E 112.65(12) . . ?
H00H C00D H00I 107.8 . . ?
C00E C00D H00H 109.1 . . ?
C00E C00D H00I 109.1 . . ?
C00A C00E C00D 124.62(14) . . ?
C00A C00E H00J 117.7 . . ?
C00D C00E H00J 117.7 . . ?
O004 C00F C008 122.44(17) . . ?
O004 C00F C00H 121.20(16) . . ?
C008 C00F C00H 116.35(13) . . ?
C009 C00G H00K 118.5 . . ?
C00H C00G C009 122.93(15) . . ?
C00H C00G H00K 118.5 . . ?
C00F C00H H00L 119.2 . . ?
C00G C00H C00F 121.63(15) . . ?
C00G C00H H00L 119.2 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C006 C00C C007 143.67(12) . . . . ?
O002 C006 C00C C007 -89.84(14) . . . . ?
O002 C00D C00E C00A 26.6(2) . . . . ?
O003 C006 C00C C007 23.80(15) . . . . ?
O003 C009 C00G C00H 133.05(15) . . . . ?
O004 C00F C00H C00G 174.41(16) . . . . ?
C005 C008 C00F O004 -175.79(15) . . . . ?
C005 C008 C00F C00H 5.7(2) . . . . ?
C005 C009 C00G C00H 12.1(2) . . . . ?
C006 O001 C00B C00A -86.59(15) . . . . ?
C006 O002 C00D C00E -83.95(15) . . . . ?
C006 O003 C009 C005 -140.85(12) . . . . ?
C006 O003 C009 C007 -22.54(15) . . . . ?
C006 O003 C009 C00G 95.65(14) . . . . ?
C007 C009 C00G C00H -113.73(17) . . . . ?
C008 C005 C009 O003 -134.75(15) . . . . ?
C008 C005 C009 C007 112.15(16) . . . . ?
C008 C005 C009 C00G -13.5(2) . . . . ?
C008 C00F C00H C00G -7.1(2) . . . . ?
C009 O003 C006 O001 -119.45(13) . . . . ?
C009 O003 C006 O002 120.86(12) . . . . ?
C009 O003 C006 C00C -0.60(16) . . . . ?
C009 C005 C008 C00F 5.0(2) . . . . ?
C009 C007 C00C C006 -36.17(14) . . . . ?
C009 C00G C00H C00F -2.3(2) . . . . ?
C00B O001 C006 O002 45.12(15) . . . . ?
C00B O001 C006 O003 -69.14(15) . . . . ?
C00B O001 C006 C00C 173.34(11) . . . . ?
C00B C00A C00E C00D 5.0(3) . . . . ?
C00C C007 C009 O003 36.25(14) . . . . ?
C00C C007 C009 C005 152.67(12) . . . . ?
C00C C007 C009 C00G -80.67(14) . . . . ?
C00D O002 C006 O001 49.90(16) . . . . ?
C00D O002 C006 O003 168.86(11) . . . . ?
C00D O002 C006 C00C -75.22(16) . . . . ?
C00E C00A C00B O001 33.3(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'Low temprature '
_olex2_submission_original_sample_id 'Manoj 6-5-7'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Heat-sensitive,Acid senstive'
####################################################################### 
# 
# 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_18mayc_o_0m
_database_code_depnum_ccdc_archive 'CCDC 2313112'
loop_
_audit_author_name
_audit_author_address
'Kumar M.'
;IIT Kanpur
India
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
manojkumar21@iitk.ac.in
_chemical_name_common            ?
_chemical_name_systematic        Manoj
_chemical_formula_moiety         '0.1(C23 H24 O8)'
_chemical_formula_sum            'C2.30 H2.40 O0.80'
_chemical_formula_weight         42.84
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_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                   34.4820(15)
_cell_length_b                   5.8066(3)
_cell_length_c                   10.1971(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.891(2)
_cell_angle_gamma                90
_cell_volume                     1990.24(17)
_cell_formula_units_Z            40
_cell_measurement_reflns_used    7152
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.7706.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_preparation       Acetone
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16057
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         2.424
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2199
_reflns_number_total             2492
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+2.0136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C005(H00A,H00B), C007(H00C,H00D), C00D(H00F,H00G), C00G(H00J,H00K)
1.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00E), C00E(H00H), C00F(H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45232(2) 0.60844(14) 0.03568(8) 0.01560(19) Uani 1 1 d . . . . .
O002 O 0.44534(2) 0.89086(14) 0.18953(8) 0.01521(19) Uani 1 1 d . . . . .
O003 O 0.39807(2) 0.60299(15) 0.13151(8) 0.01685(19) Uani 1 1 d . . . . .
O004 O 0.24486(2) 0.56893(17) 0.13031(10) 0.0252(2) Uani 1 1 d . . . . .
C005 C 0.47650(3) 0.4659(2) 0.13811(11) 0.0141(2) Uani 1 1 d . . . . .
H00A H 0.494660 0.374843 0.099126 0.017 Uiso 1 1 calc R U . . .
H00B H 0.459659 0.361413 0.174620 0.017 Uiso 1 1 calc R U . . .
C006 C 0.500000 0.6173(3) 0.250000 0.0120(3) Uani 1 2 d S T P . .
C007 C 0.46979(3) 0.7666(2) 0.30028(11) 0.0139(2) Uani 1 1 d . . . . .
H00C H 0.453132 0.670019 0.342516 0.017 Uiso 1 1 calc R U . . .
H00D H 0.483672 0.874806 0.366985 0.017 Uiso 1 1 calc R U . . .
C008 C 0.33964(3) 0.8205(2) 0.14503(11) 0.0152(2) Uani 1 1 d . . . . .
H008 H 0.354277 0.949493 0.180549 0.018 Uiso 1 1 calc R U . . .
C009 C 0.35760(3) 0.6566(2) 0.06140(11) 0.0139(2) Uani 1 1 d . . . . .
C00A C 0.30374(3) 0.7905(2) 0.17097(12) 0.0173(2) Uani 1 1 d . . . . .
H00E H 0.293823 0.899727 0.221626 0.021 Uiso 1 1 calc R U . . .
C00B C 0.42557(3) 0.7481(2) 0.08496(11) 0.0146(2) Uani 1 1 d . . . . .
C00C C 0.27954(3) 0.5862(2) 0.12033(12) 0.0174(2) Uani 1 1 d . . . . .
C00D C 0.40211(3) 0.8965(2) -0.02846(12) 0.0194(3) Uani 1 1 d . . . . .
H00F H 0.415530 0.906371 -0.102370 0.023 Uiso 1 1 calc R U . . .
H00G H 0.398296 1.050643 0.003042 0.023 Uiso 1 1 calc R U . . .
C00E C 0.29895(3) 0.4051(2) 0.05677(13) 0.0213(3) Uani 1 1 d . . . . .
H00H H 0.285770 0.266491 0.032620 0.026 Uiso 1 1 calc R U . . .
C00F C 0.33502(3) 0.4363(2) 0.03326(12) 0.0191(2) Uani 1 1 d . . . . .
H00I H 0.346775 0.314452 -0.002593 0.023 Uiso 1 1 calc R U . . .
C00G C 0.36256(3) 0.7702(2) -0.07098(11) 0.0193(2) Uani 1 1 d . . . . .
H00J H 0.363588 0.655324 -0.139168 0.023 Uiso 1 1 calc R U . . .
H00K H 0.341003 0.876669 -0.105261 0.023 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 C005 1.4431(13) . ?
O001 C00B 1.4025(13) . ?
O002 C007 1.4429(13) . ?
O002 C00B 1.4017(14) . ?
O003 C009 1.4526(12) . ?
O003 C00B 1.4266(13) . ?
O004 C00C 1.2265(14) . ?
C005 H00A 0.9700 . ?
C005 H00B 0.9700 . ?
C005 C006 1.5224(14) . ?
C006 C007 1.5290(13) 2_655 ?
C006 C007 1.5291(13) . ?
C007 H00C 0.9700 . ?
C007 H00D 0.9700 . ?
C008 H008 0.9300 . ?
C008 C009 1.5007(15) . ?
C008 C00A 1.3339(15) . ?
C009 C00F 1.4917(16) . ?
C009 C00G 1.5458(16) . ?
C00A H00E 0.9300 . ?
C00A C00C 1.4759(16) . ?
C00B C00D 1.5221(15) . ?
C00C C00E 1.4721(17) . ?
C00D H00F 0.9700 . ?
C00D H00G 0.9700 . ?
C00D C00G 1.5236(16) . ?
C00E H00H 0.9300 . ?
C00E C00F 1.3308(17) . ?
C00F H00I 0.9300 . ?
C00G H00J 0.9700 . ?
C00G H00K 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
C00B O001 C005 113.09(8) . . ?
C00B O002 C007 113.57(8) . . ?
C00B O003 C009 110.27(8) . . ?
O001 C005 H00A 109.7 . . ?
O001 C005 H00B 109.7 . . ?
O001 C005 C006 109.66(9) . . ?
H00A C005 H00B 108.2 . . ?
C006 C005 H00A 109.7 . . ?
C006 C005 H00B 109.7 . . ?
C005 C006 C005 109.50(12) . 2_655 ?
C005 C006 C007 111.38(6) 2_655 . ?
C005 C006 C007 106.87(6) 2_655 2_655 ?
C005 C006 C007 106.87(6) . . ?
C005 C006 C007 111.38(6) . 2_655 ?
C007 C006 C007 110.88(13) 2_655 . ?
O002 C007 C006 110.12(8) . . ?
O002 C007 H00C 109.6 . . ?
O002 C007 H00D 109.6 . . ?
C006 C007 H00C 109.6 . . ?
C006 C007 H00D 109.6 . . ?
H00C C007 H00D 108.2 . . ?
C009 C008 H008 118.4 . . ?
C00A C008 H008 118.4 . . ?
C00A C008 C009 123.27(10) . . ?
O003 C009 C008 109.22(9) . . ?
O003 C009 C00F 108.28(9) . . ?
O003 C009 C00G 103.89(8) . . ?
C008 C009 C00G 111.45(10) . . ?
C00F C009 C008 112.91(9) . . ?
C00F C009 C00G 110.64(10) . . ?
C008 C00A H00E 119.6 . . ?
C008 C00A C00C 120.88(11) . . ?
C00C C00A H00E 119.6 . . ?
O001 C00B O003 108.48(9) . . ?
O001 C00B C00D 109.60(9) . . ?
O002 C00B O001 111.56(8) . . ?
O002 C00B O003 110.04(9) . . ?
O002 C00B C00D 109.20(10) . . ?
O003 C00B C00D 107.88(8) . . ?
O004 C00C C00A 121.48(11) . . ?
O004 C00C C00E 121.71(11) . . ?
C00E C00C C00A 116.81(10) . . ?
C00B C00D H00F 111.1 . . ?
C00B C00D H00G 111.1 . . ?
C00B C00D C00G 103.54(9) . . ?
H00F C00D H00G 109.0 . . ?
C00G C00D H00F 111.1 . . ?
C00G C00D H00G 111.1 . . ?
C00C C00E H00H 119.4 . . ?
C00F C00E C00C 121.13(11) . . ?
C00F C00E H00H 119.4 . . ?
C009 C00F H00I 118.3 . . ?
C00E C00F C009 123.43(11) . . ?
C00E C00F H00I 118.3 . . ?
C009 C00G H00J 111.2 . . ?
C009 C00G H00K 111.2 . . ?
C00D C00G C009 102.90(9) . . ?
C00D C00G H00J 111.2 . . ?
C00D C00G H00K 111.2 . . ?
H00J C00G H00K 109.1 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C005 C006 C005 176.51(9) . . . 2_655 ?
O001 C005 C006 C007 -65.50(11) . . . 2_655 ?
O001 C005 C006 C007 55.75(10) . . . . ?
O001 C00B C00D C00G 100.05(10) . . . . ?
O002 C00B C00D C00G -137.46(9) . . . . ?
O003 C009 C00F C00E 133.28(12) . . . . ?
O003 C009 C00G C00D -33.29(11) . . . . ?
O003 C00B C00D C00G -17.88(12) . . . . ?
O004 C00C C00E C00F 172.58(12) . . . . ?
C005 O001 C00B O002 57.47(12) . . . . ?
C005 O001 C00B O003 -63.89(11) . . . . ?
C005 O001 C00B C00D 178.55(9) . . . . ?
C005 C006 C007 O002 -54.77(11) . . . . ?
C005 C006 C007 O002 -174.33(8) 2_655 . . . ?
C007 O002 C00B O001 -56.40(11) . . . . ?
C007 O002 C00B O003 64.05(11) . . . . ?
C007 O002 C00B C00D -177.71(8) . . . . ?
C007 C006 C007 O002 66.79(7) 2_655 . . . ?
C008 C009 C00F C00E 12.22(16) . . . . ?
C008 C009 C00G C00D 84.19(11) . . . . ?
C008 C00A C00C O004 -171.69(11) . . . . ?
C008 C00A C00C C00E 7.99(17) . . . . ?
C009 O003 C00B O001 -122.20(9) . . . . ?
C009 O003 C00B O002 115.51(9) . . . . ?
C009 O003 C00B C00D -3.55(12) . . . . ?
C009 C008 C00A C00C 1.58(18) . . . . ?
C00A C008 C009 O003 -131.77(11) . . . . ?
C00A C008 C009 C00F -11.25(16) . . . . ?
C00A C008 C009 C00G 114.02(12) . . . . ?
C00A C00C C00E C00F -7.10(17) . . . . ?
C00B O001 C005 C006 -58.58(10) . . . . ?
C00B O002 C007 C006 56.41(11) . . . . ?
C00B O003 C009 C008 -95.82(10) . . . . ?
C00B O003 C009 C00F 140.86(9) . . . . ?
C00B O003 C009 C00G 23.21(12) . . . . ?
C00B C00D C00G C009 30.84(12) . . . . ?
C00C C00E C00F C009 -3.43(19) . . . . ?
C00F C009 C00G C00D -149.29(10) . . . . ?
C00G C009 C00F C00E -113.49(13) . . . . ?

_olex2_exptl_crystal_mounting_method 'Low temprature '
_olex2_submission_original_sample_id 'Manoj Kumar'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_15sepa_o_0m
_database_code_depnum_ccdc_archive 'CCDC 2331088'
loop_
_audit_author_name
_audit_author_address
'Manoj Kumar'
;IIT KANPUR
India
;
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
3,3-bis(bromomethyl)-1,5,7-trioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
_chemical_formula_moiety         '0.133(C14 H16 Br2 O4)'
_chemical_formula_sum            'C1.87 H2.13 Br0.27 O0.53'
_chemical_formula_weight         54.41
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1660(3)
_cell_length_b                   10.3032(3)
_cell_length_c                   13.0230(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.2440(10)
_cell_angle_gamma                90
_cell_volume                     1489.35(7)
_cell_formula_units_Z            30
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.452
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5224
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0805 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.7005.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_preparation       acetone
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24644
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3421
_reflns_number_total             3720
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+1.2115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0443
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C00A(H00C,H00D), C00B(H00E,H00F), C00E(H00H,H00I), C00F(H00J,
 H00K), C00G(H00L,H00M)
1.b Aromatic/amide H refined with riding coordinates:
 C00D(H00G), C00H(H00N), C00J(H00O), C00K(H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br01 Br 0.89283(2) 0.13467(2) 0.60936(2) 0.01618(5) Uani 1 1 d . . . . .
Br02 Br 0.88398(2) 0.39428(2) 0.82851(2) 0.01922(5) Uani 1 1 d . . . . .
O003 O 0.85517(10) 0.55578(10) 0.47911(8) 0.0136(2) Uani 1 1 d . . . . .
O004 O 0.71881(10) 0.61890(10) 0.59170(8) 0.0143(2) Uani 1 1 d . . . . .
O005 O 0.65450(10) 0.59729(11) 0.42011(8) 0.0145(2) Uani 1 1 d . . . . .
O006 O 0.45872(12) 0.66307(14) 0.03965(10) 0.0294(3) Uani 1 1 d . . . . .
C007 C 0.90781(14) 0.43893(15) 0.68576(12) 0.0147(3) Uani 1 1 d . . . . .
H00A H 0.919893 0.531893 0.681139 0.018 Uiso 1 1 calc R U . . .
H00B H 0.980272 0.396506 0.667875 0.018 Uiso 1 1 calc R U . . .
C008 C 0.80205(14) 0.39941(14) 0.60763(12) 0.0120(3) Uani 1 1 d . . . . .
C009 C 0.75343(14) 0.63258(14) 0.49283(12) 0.0125(3) Uani 1 1 d . . . . .
C00A C 0.76868(14) 0.76555(15) 0.34900(12) 0.0151(3) Uani 1 1 d . . . . .
H00C H 0.840773 0.732985 0.322425 0.018 Uiso 1 1 calc R U . . .
H00D H 0.749629 0.850608 0.319730 0.018 Uiso 1 1 calc R U . . .
C00B C 0.83808(14) 0.42032(15) 0.49854(12) 0.0137(3) Uani 1 1 d . . . . .
H00E H 0.912094 0.373621 0.491199 0.016 Uiso 1 1 calc R U . . .
H00F H 0.775658 0.386092 0.448175 0.016 Uiso 1 1 calc R U . . .
C00C C 0.66126(14) 0.67004(15) 0.32509(12) 0.0132(3) Uani 1 1 d . . . . .
C00D C 0.68304(14) 0.57543(15) 0.24172(12) 0.0151(3) Uani 1 1 d . . . . .
H00G H 0.746760 0.517404 0.254211 0.018 Uiso 1 1 calc R U . . .
C00E C 0.69166(14) 0.48651(15) 0.61670(12) 0.0136(3) Uani 1 1 d . . . . .
H00H H 0.624072 0.455716 0.569948 0.016 Uiso 1 1 calc R U . . .
H00I H 0.669260 0.482287 0.686529 0.016 Uiso 1 1 calc R U . . .
C00F C 0.78439(15) 0.77050(15) 0.46686(12) 0.0156(3) Uani 1 1 d . . . . .
H00J H 0.866448 0.792254 0.493486 0.019 Uiso 1 1 calc R U . . .
H00K H 0.729460 0.832080 0.493080 0.019 Uiso 1 1 calc R U . . .
C00G C 0.76208(14) 0.25975(15) 0.61944(12) 0.0142(3) Uani 1 1 d . . . . .
H00L H 0.696735 0.240645 0.566263 0.017 Uiso 1 1 calc R U . . .
H00M H 0.731560 0.249771 0.685943 0.017 Uiso 1 1 calc R U . . .
C00H C 0.61614(15) 0.56995(16) 0.15075(12) 0.0166(3) Uani 1 1 d . . . . .
H00N H 0.633406 0.508236 0.102368 0.020 Uiso 1 1 calc R U . . .
C00I C 0.51487(15) 0.66070(17) 0.12583(13) 0.0182(3) Uani 1 1 d . . . . .
C00J C 0.48327(15) 0.74612(17) 0.20947(13) 0.0181(3) Uani 1 1 d . . . . .
H00O H 0.417274 0.801216 0.197376 0.022 Uiso 1 1 calc R U . . .
C00K C 0.54707(14) 0.74623(16) 0.30201(12) 0.0159(3) Uani 1 1 d . . . . .
H00P H 0.519686 0.795605 0.354494 0.019 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
Br01 C00G 1.9623(15) . ?
Br02 C007 1.9612(15) . ?
O003 C009 1.4117(18) . ?
O003 C00B 1.4349(18) . ?
O004 C009 1.3912(18) . ?
O004 C00E 1.4422(18) . ?
O005 C009 1.4219(18) . ?
O005 C00C 1.4557(18) . ?
O006 C00I 1.225(2) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C008 1.528(2) . ?
C008 C00B 1.533(2) . ?
C008 C00E 1.540(2) . ?
C008 C00G 1.519(2) . ?
C009 C00F 1.510(2) . ?
C00A H00C 0.9700 . ?
C00A H00D 0.9700 . ?
C00A C00C 1.557(2) . ?
C00A C00F 1.527(2) . ?
C00B H00E 0.9700 . ?
C00B H00F 0.9700 . ?
C00C C00D 1.498(2) . ?
C00C C00K 1.500(2) . ?
C00D H00G 0.9300 . ?
C00D C00H 1.331(2) . ?
C00E H00H 0.9700 . ?
C00E H00I 0.9700 . ?
C00F H00J 0.9700 . ?
C00F H00K 0.9700 . ?
C00G H00L 0.9700 . ?
C00G H00M 0.9700 . ?
C00H H00N 0.9300 . ?
C00H C00I 1.476(2) . ?
C00I C00J 1.473(2) . ?
C00J H00O 0.9300 . ?
C00J C00K 1.332(2) . ?
C00K H00P 0.9300 . ?

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
C009 O003 C00B 113.49(12) . . ?
C009 O004 C00E 113.02(11) . . ?
C009 O005 C00C 109.04(11) . . ?
Br02 C007 H00A 108.9 . . ?
Br02 C007 H00B 108.9 . . ?
H00A C007 H00B 107.8 . . ?
C008 C007 Br02 113.20(10) . . ?
C008 C007 H00A 108.9 . . ?
C008 C007 H00B 108.9 . . ?
C007 C008 C00B 108.54(12) . . ?
C007 C008 C00E 111.16(13) . . ?
C00B C008 C00E 106.39(12) . . ?
C00G C008 C007 113.54(13) . . ?
C00G C008 C00B 109.66(12) . . ?
C00G C008 C00E 107.33(12) . . ?
O003 C009 O005 110.48(12) . . ?
O003 C009 C00F 106.99(12) . . ?
O004 C009 O003 111.64(12) . . ?
O004 C009 O005 108.46(12) . . ?
O004 C009 C00F 113.34(12) . . ?
O005 C009 C00F 105.77(12) . . ?
H00C C00A H00D 109.1 . . ?
C00C C00A H00C 111.2 . . ?
C00C C00A H00D 111.2 . . ?
C00F C00A H00C 111.2 . . ?
C00F C00A H00D 111.2 . . ?
C00F C00A C00C 102.94(12) . . ?
O003 C00B C008 110.70(12) . . ?
O003 C00B H00E 109.5 . . ?
O003 C00B H00F 109.5 . . ?
C008 C00B H00E 109.5 . . ?
C008 C00B H00F 109.5 . . ?
H00E C00B H00F 108.1 . . ?
O005 C00C C00A 105.40(12) . . ?
O005 C00C C00D 107.97(12) . . ?
O005 C00C C00K 108.56(12) . . ?
C00D C00C C00A 111.96(13) . . ?
C00D C00C C00K 113.38(13) . . ?
C00K C00C C00A 109.21(13) . . ?
C00C C00D H00G 118.2 . . ?
C00H C00D C00C 123.56(15) . . ?
C00H C00D H00G 118.2 . . ?
O004 C00E C008 110.14(12) . . ?
O004 C00E H00H 109.6 . . ?
O004 C00E H00I 109.6 . . ?
C008 C00E H00H 109.6 . . ?
C008 C00E H00I 109.6 . . ?
H00H C00E H00I 108.1 . . ?
C009 C00F C00A 100.94(12) . . ?
C009 C00F H00J 111.6 . . ?
C009 C00F H00K 111.6 . . ?
C00A C00F H00J 111.6 . . ?
C00A C00F H00K 111.6 . . ?
H00J C00F H00K 109.4 . . ?
Br01 C00G H00L 109.0 . . ?
Br01 C00G H00M 109.0 . . ?
C008 C00G Br01 112.73(10) . . ?
C008 C00G H00L 109.0 . . ?
C008 C00G H00M 109.0 . . ?
H00L C00G H00M 107.8 . . ?
C00D C00H H00N 119.6 . . ?
C00D C00H C00I 120.74(15) . . ?
C00I C00H H00N 119.6 . . ?
O006 C00I C00H 121.18(16) . . ?
O006 C00I C00J 121.72(16) . . ?
C00J C00I C00H 117.09(14) . . ?
C00I C00J H00O 119.3 . . ?
C00K C00J C00I 121.48(15) . . ?
C00K C00J H00O 119.3 . . ?
C00C C00K H00P 118.6 . . ?
C00J C00K C00C 122.71(15) . . ?
C00J C00K H00P 118.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br02 C007 C008 C00B -171.72(10) . . . . ?
Br02 C007 C008 C00E 71.61(14) . . . . ?
Br02 C007 C008 C00G -49.52(16) . . . . ?
O003 C009 C00F C00A 77.99(14) . . . . ?
O004 C009 C00F C00A -158.52(13) . . . . ?
O005 C009 C00F C00A -39.82(15) . . . . ?
O005 C00C C00D C00H 128.01(16) . . . . ?
O005 C00C C00K C00J -131.14(16) . . . . ?
O006 C00I C00J C00K -177.74(17) . . . . ?
C007 C008 C00B O003 -65.90(16) . . . . ?
C007 C008 C00E O004 63.38(16) . . . . ?
C007 C008 C00G Br01 -56.93(15) . . . . ?
C009 O003 C00B C008 -56.36(16) . . . . ?
C009 O004 C00E C008 58.46(16) . . . . ?
C009 O005 C00C C00A -5.32(15) . . . . ?
C009 O005 C00C C00D 114.49(13) . . . . ?
C009 O005 C00C C00K -122.22(13) . . . . ?
C00A C00C C00D C00H -116.41(17) . . . . ?
C00A C00C C00K C00J 114.43(17) . . . . ?
C00B O003 C009 O004 56.99(16) . . . . ?
C00B O003 C009 O005 -63.80(15) . . . . ?
C00B O003 C009 C00F -178.48(12) . . . . ?
C00B C008 C00E O004 -54.59(15) . . . . ?
C00B C008 C00G Br01 64.66(14) . . . . ?
C00C O005 C009 O003 -86.76(14) . . . . ?
C00C O005 C009 O004 150.57(12) . . . . ?
C00C O005 C009 C00F 28.68(15) . . . . ?
C00C C00A C00F C009 35.07(15) . . . . ?
C00C C00D C00H C00I 0.9(2) . . . . ?
C00D C00C C00K C00J -11.2(2) . . . . ?
C00D C00H C00I O006 174.31(17) . . . . ?
C00D C00H C00I C00J -6.8(2) . . . . ?
C00E O004 C009 O003 -57.94(16) . . . . ?
C00E O004 C009 O005 64.02(15) . . . . ?
C00E O004 C009 C00F -178.85(13) . . . . ?
C00E C008 C00B O003 53.80(16) . . . . ?
C00E C008 C00G Br01 179.83(10) . . . . ?
C00F C00A C00C O005 -19.44(15) . . . . ?
C00F C00A C00C C00D -136.57(13) . . . . ?
C00F C00A C00C C00K 97.02(14) . . . . ?
C00G C008 C00B O003 169.56(12) . . . . ?
C00G C008 C00E O004 -171.92(12) . . . . ?
C00H C00I C00J C00K 3.3(2) . . . . ?
C00I C00J C00K C00C 5.9(3) . . . . ?
C00K C00C C00D C00H 7.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_24mayc_o_0m
_database_code_depnum_ccdc_archive 'CCDC 2331856'
loop_
_audit_author_name
_audit_author_address
'Manoj Kumar'
;IIT KANPUR
India
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
7,9,14-trioxadispiro[5.1.68.36]heptadeca-1,4,11-trien-3-one
_chemical_formula_moiety         '0.167(C14 H16 O4)'
_chemical_formula_sum            'C2.33 H2.67 O0.67'
_chemical_formula_weight         41.38
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   6.61730(10)
_cell_length_b                   18.0893(4)
_cell_length_c                   10.0300(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.5800(10)
_cell_angle_gamma                90
_cell_volume                     1199.40(4)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1481 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.6938.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             528
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25099
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2736
_reflns_number_total             2973
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.4475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C008(H00C,H00D), C00A(H00E,H00F), C00C(H00H,H00I), C00D(H00J,
 H00K)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00G), C00E(H00L), C00F(H00M), C00G(H00N), C00H(H00O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.27777(10) 0.43308(4) 0.37964(7) 0.01451(16) Uani 1 1 d . . . . .
O002 O 0.25913(11) 0.47322(4) 0.16741(7) 0.01658(16) Uani 1 1 d . . . . .
O003 O 0.30126(11) 0.55565(4) 0.34322(7) 0.01574(16) Uani 1 1 d . . . . .
O004 O -0.06419(14) 0.18238(5) 0.38389(12) 0.0419(3) Uani 1 1 d . . . . .
C005 C 0.35535(15) 0.48708(5) 0.29340(9) 0.01381(19) Uani 1 1 d . . . . .
C006 C 0.34409(15) 0.35689(5) 0.36646(10) 0.0153(2) Uani 1 1 d . . . . .
C007 C 0.57665(15) 0.35288(6) 0.36299(10) 0.0180(2) Uani 1 1 d . . . . .
H00A H 0.635673 0.364140 0.450927 0.022 Uiso 1 1 calc R U . . .
H00B H 0.616448 0.303034 0.340037 0.022 Uiso 1 1 calc R U . . .
C008 C 0.58432(15) 0.48480(6) 0.29318(10) 0.0170(2) Uani 1 1 d . . . . .
H00C H 0.640484 0.499969 0.379905 0.020 Uiso 1 1 calc R U . . .
H00D H 0.631155 0.519187 0.227092 0.020 Uiso 1 1 calc R U . . .
C009 C 0.27892(16) 0.32278(6) 0.49436(10) 0.0195(2) Uani 1 1 d . . . . .
H009 H 0.328172 0.343323 0.574378 0.023 Uiso 1 1 calc R U . . .
C00A C 0.08697(15) 0.57049(6) 0.33843(10) 0.0190(2) Uani 1 1 d . . . . .
H00E H 0.056893 0.604725 0.409278 0.023 Uiso 1 1 calc R U . . .
H00F H 0.014575 0.524876 0.353870 0.023 Uiso 1 1 calc R U . . .
C00B C 0.24743(16) 0.32061(6) 0.24427(11) 0.0199(2) Uani 1 1 d . . . . .
H00G H 0.275097 0.339460 0.160780 0.024 Uiso 1 1 calc R U . . .
C00C C 0.26294(17) 0.53317(6) 0.07328(10) 0.0195(2) Uani 1 1 d . . . . .
H00H H 0.251669 0.513325 -0.016590 0.023 Uiso 1 1 calc R U . . .
H00I H 0.391688 0.558626 0.083762 0.023 Uiso 1 1 calc R U . . .
C00D C 0.65810(16) 0.40710(6) 0.26157(11) 0.0197(2) Uani 1 1 d . . . . .
H00J H 0.804798 0.405944 0.265725 0.024 Uiso 1 1 calc R U . . .
H00K H 0.610946 0.393112 0.172130 0.024 Uiso 1 1 calc R U . . .
C00E C 0.15527(18) 0.26507(6) 0.50006(12) 0.0254(2) Uani 1 1 d . . . . .
H00L H 0.127090 0.245273 0.582756 0.030 Uiso 1 1 calc R U . . .
C00F C 0.09480(17) 0.58753(6) 0.09133(11) 0.0218(2) Uani 1 1 d . . . . .
H00M H 0.043512 0.612415 0.016042 0.026 Uiso 1 1 calc R U . . .
C00G C 0.01423(16) 0.60259(6) 0.20699(11) 0.0212(2) Uani 1 1 d . . . . .
H00N H -0.094479 0.635186 0.206542 0.025 Uiso 1 1 calc R U . . .
C00H C 0.12387(18) 0.26259(6) 0.25084(12) 0.0264(2) Uani 1 1 d . . . . .
H00O H 0.074991 0.240786 0.171850 0.032 Uiso 1 1 calc R U . . .
C00I C 0.06215(17) 0.23188(6) 0.37852(14) 0.0282(3) Uani 1 1 d . . . . .


_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 C005 1.4163(11) . ?
O001 C006 1.4541(11) . ?
O002 C005 1.4117(11) . ?
O002 C00C 1.4388(12) . ?
O003 C005 1.3900(11) . ?
O003 C00A 1.4418(12) . ?
O004 C00I 1.2279(14) . ?
C005 C008 1.5158(13) . ?
C006 C007 1.5426(14) . ?
C006 C009 1.5041(14) . ?
C006 C00B 1.5071(13) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C00D 1.5285(14) . ?
C008 H00C 0.9700 . ?
C008 H00D 0.9700 . ?
C008 C00D 1.5260(14) . ?
C009 H009 0.9300 . ?
C009 C00E 1.3292(16) . ?
C00A H00E 0.9700 . ?
C00A H00F 0.9700 . ?
C00A C00G 1.5000(15) . ?
C00B H00G 0.9300 . ?
C00B C00H 1.3338(16) . ?
C00C H00H 0.9700 . ?
C00C H00I 0.9700 . ?
C00C C00F 1.5019(16) . ?
C00D H00J 0.9700 . ?
C00D H00K 0.9700 . ?
C00E H00L 0.9300 . ?
C00E C00I 1.4692(18) . ?
C00F H00M 0.9300 . ?
C00F C00G 1.3266(16) . ?
C00G H00N 0.9300 . ?
C00H H00O 0.9300 . ?
C00H C00I 1.4705(18) . ?

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
C005 O001 C006 118.62(7) . . ?
C005 O002 C00C 115.65(8) . . ?
C005 O003 C00A 115.02(7) . . ?
O001 C005 C008 111.83(8) . . ?
O002 C005 O001 105.24(7) . . ?
O002 C005 C008 113.86(8) . . ?
O003 C005 O001 106.84(7) . . ?
O003 C005 O002 111.55(8) . . ?
O003 C005 C008 107.36(8) . . ?
O001 C006 C007 110.61(8) . . ?
O001 C006 C009 102.24(7) . . ?
O001 C006 C00B 111.59(8) . . ?
C009 C006 C007 108.94(8) . . ?
C009 C006 C00B 112.79(9) . . ?
C00B C006 C007 110.39(8) . . ?
C006 C007 H00A 109.3 . . ?
C006 C007 H00B 109.3 . . ?
H00A C007 H00B 108.0 . . ?
C00D C007 C006 111.52(8) . . ?
C00D C007 H00A 109.3 . . ?
C00D C007 H00B 109.3 . . ?
C005 C008 H00C 109.5 . . ?
C005 C008 H00D 109.5 . . ?
C005 C008 C00D 110.77(8) . . ?
H00C C008 H00D 108.1 . . ?
C00D C008 H00C 109.5 . . ?
C00D C008 H00D 109.5 . . ?
C006 C009 H009 118.0 . . ?
C00E C009 C006 124.03(10) . . ?
C00E C009 H009 118.0 . . ?
O003 C00A H00E 109.2 . . ?
O003 C00A H00F 109.2 . . ?
O003 C00A C00G 112.18(8) . . ?
H00E C00A H00F 107.9 . . ?
C00G C00A H00E 109.2 . . ?
C00G C00A H00F 109.2 . . ?
C006 C00B H00G 118.6 . . ?
C00H C00B C006 122.76(10) . . ?
C00H C00B H00G 118.6 . . ?
O002 C00C H00H 109.1 . . ?
O002 C00C H00I 109.1 . . ?
O002 C00C C00F 112.30(8) . . ?
H00H C00C H00I 107.9 . . ?
C00F C00C H00H 109.1 . . ?
C00F C00C H00I 109.1 . . ?
C007 C00D H00J 109.9 . . ?
C007 C00D H00K 109.9 . . ?
C008 C00D C007 109.09(8) . . ?
C008 C00D H00J 109.9 . . ?
C008 C00D H00K 109.9 . . ?
H00J C00D H00K 108.3 . . ?
C009 C00E H00L 119.3 . . ?
C009 C00E C00I 121.42(11) . . ?
C00I C00E H00L 119.3 . . ?
C00C C00F H00M 117.7 . . ?
C00G C00F C00C 124.67(10) . . ?
C00G C00F H00M 117.7 . . ?
C00A C00G H00N 117.9 . . ?
C00F C00G C00A 124.29(10) . . ?
C00F C00G H00N 117.9 . . ?
C00B C00H H00O 118.8 . . ?
C00B C00H C00I 122.36(11) . . ?
C00I C00H H00O 118.8 . . ?
O004 C00I C00E 121.51(13) . . ?
O004 C00I C00H 122.01(13) . . ?
C00E C00I C00H 116.46(10) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C005 C008 C00D 53.84(10) . . . . ?
O001 C006 C007 C00D -49.99(10) . . . . ?
O001 C006 C009 C00E 122.31(11) . . . . ?
O001 C006 C00B C00H -116.91(11) . . . . ?
O002 C005 C008 C00D -65.29(11) . . . . ?
O002 C00C C00F C00G 30.67(15) . . . . ?
O003 C005 C008 C00D 170.72(8) . . . . ?
O003 C00A C00G C00F 31.09(15) . . . . ?
C005 O001 C006 C007 48.97(10) . . . . ?
C005 O001 C006 C009 164.85(8) . . . . ?
C005 O001 C006 C00B -74.35(10) . . . . ?
C005 O002 C00C C00F -84.37(11) . . . . ?
C005 O003 C00A C00G -86.41(10) . . . . ?
C005 C008 C00D C007 -56.96(11) . . . . ?
C006 O001 C005 O002 72.84(10) . . . . ?
C006 O001 C005 O003 -168.47(7) . . . . ?
C006 O001 C005 C008 -51.27(10) . . . . ?
C006 C007 C00D C008 55.59(11) . . . . ?
C006 C009 C00E C00I -3.34(17) . . . . ?
C006 C00B C00H C00I 3.68(17) . . . . ?
C007 C006 C009 C00E -120.60(11) . . . . ?
C007 C006 C00B C00H 119.65(11) . . . . ?
C009 C006 C007 C00D -161.62(8) . . . . ?
C009 C006 C00B C00H -2.48(14) . . . . ?
C009 C00E C00I O004 -174.21(11) . . . . ?
C009 C00E C00I C00H 4.04(16) . . . . ?
C00A O003 C005 O001 -65.71(10) . . . . ?
C00A O003 C005 O002 48.79(10) . . . . ?
C00A O003 C005 C008 174.17(8) . . . . ?
C00B C006 C007 C00D 74.01(10) . . . . ?
C00B C006 C009 C00E 2.34(15) . . . . ?
C00B C00H C00I O004 173.99(11) . . . . ?
C00B C00H C00I C00E -4.25(17) . . . . ?
C00C O002 C005 O001 161.41(8) . . . . ?
C00C O002 C005 O003 45.92(11) . . . . ?
C00C O002 C005 C008 -75.78(10) . . . . ?
C00C C00F C00G C00A 3.49(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1maya_o
_database_code_depnum_ccdc_archive 'CCDC 2331835'
loop_
_audit_author_name
_audit_author_address
'Manoj Kumar'
;IIT KANPUR
India
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
3,3-dimethyl-1,5,7-trioxadispiro[5.1.58.26]pentadeca-9,12,14-trien-11-one
_chemical_formula_moiety         '2(C14 H16 O4)'
_chemical_formula_sum            'C28 H32 O8'
_chemical_formula_weight         496.53
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_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                   27.5396(8)
_cell_length_b                   5.76770(10)
_cell_length_c                   20.9082(6)
_cell_angle_alpha                90
_cell_angle_beta                 129.818(2)
_cell_angle_gamma                90
_cell_volume                     2550.85(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5520
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1621 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.7402.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.575
_diffrn_reflns_theta_min         1.971
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2686
_reflns_number_total             3226
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+2.1382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00G(H00E,H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C008(H008), C00B(H00C), C00C(H00D), C00F(H00F)
2.c Idealised Me refined as rotating group:
 C00H(H00H,H00I,H00J), C00I(H00K,H00L,H00M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80017(4) 0.53513(14) 0.70785(5) 0.01706(18) Uani 1 1 d . . . . .
O002 O 0.78009(4) 0.25296(13) 0.61465(5) 0.01677(18) Uani 1 1 d . . . . .
O003 O 0.70229(4) 0.51623(15) 0.57499(5) 0.0205(2) Uani 1 1 d . . . . .
O004 O 0.46540(4) 0.73884(17) 0.40365(5) 0.0273(2) Uani 1 1 d . . . . .
C005 C 0.53757(5) 0.4536(2) 0.43040(7) 0.0196(2) Uani 1 1 d . . . . .
H005 H 0.507558 0.379325 0.379855 0.023 Uiso 1 1 calc R U . . .
C006 C 0.86104(5) 0.5438(2) 0.66004(7) 0.0167(2) Uani 1 1 d . . . . .
C007 C 0.59619(5) 0.3700(2) 0.48223(7) 0.0180(2) Uani 1 1 d . . . . .
H007 H 0.606205 0.243224 0.465144 0.022 Uiso 1 1 calc R U . . .
C008 C 0.72893(5) 0.23722(19) 0.67313(7) 0.0161(2) Uani 1 1 d . . . . .
H008 H 0.751537 0.124224 0.714191 0.019 Uiso 1 1 calc R U . . .
C009 C 0.75518(5) 0.38630(19) 0.64307(6) 0.0143(2) Uani 1 1 d . . . . .
C00A C 0.83044(5) 0.6853(2) 0.68739(7) 0.0179(2) Uani 1 1 d . . . . .
H00A H 0.862399 0.777979 0.735631 0.021 Uiso 1 1 calc R U . . .
H00B H 0.799362 0.789785 0.642932 0.021 Uiso 1 1 calc R U . . .
C00B C 0.66903(5) 0.28935(19) 0.63291(7) 0.0161(2) Uani 1 1 d . . . . .
H00C H 0.643984 0.224077 0.643598 0.019 Uiso 1 1 calc R U . . .
C00C C 0.62728(5) 0.6898(2) 0.58335(7) 0.0192(2) Uani 1 1 d . . . . .
H00D H 0.657517 0.770843 0.632152 0.023 Uiso 1 1 calc R U . . .
C00D C 0.64692(5) 0.47044(19) 0.56692(7) 0.0160(2) Uani 1 1 d . . . . .
C00E C 0.51933(5) 0.6614(2) 0.45157(7) 0.0184(2) Uani 1 1 d . . . . .
C00F C 0.56877(5) 0.7744(2) 0.53163(7) 0.0200(2) Uani 1 1 d . . . . .
H00F H 0.558985 0.907543 0.546430 0.024 Uiso 1 1 calc R U . . .
C00G C 0.80900(5) 0.3892(2) 0.58915(7) 0.0187(2) Uani 1 1 d . . . . .
H00E H 0.777115 0.484696 0.541816 0.022 Uiso 1 1 calc R U . . .
H00G H 0.826753 0.286811 0.572002 0.022 Uiso 1 1 calc R U . . .
C00H C 0.88506(6) 0.7079(2) 0.62839(8) 0.0249(3) Uani 1 1 d . . . . .
H00H H 0.850133 0.792596 0.581232 0.037 Uiso 1 1 calc R U . . .
H00I H 0.905234 0.619696 0.612233 0.037 Uiso 1 1 calc R U . . .
H00J H 0.914916 0.814391 0.671792 0.037 Uiso 1 1 calc R U . . .
C00I C 0.91520(5) 0.3961(2) 0.73218(8) 0.0250(3) Uani 1 1 d . . . . .
H00K H 0.946856 0.495395 0.777115 0.038 Uiso 1 1 calc R U . . .
H00L H 0.933512 0.306654 0.713623 0.038 Uiso 1 1 calc R U . . .
H00M H 0.899199 0.293633 0.751043 0.038 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 C009 1.3990(13) . ?
O001 C00A 1.4438(13) . ?
O002 C009 1.3917(13) . ?
O002 C00G 1.4422(13) . ?
O003 C009 1.4331(12) . ?
O003 C00D 1.4471(13) . ?
O004 C00E 1.2262(14) . ?
C005 H005 0.9300 . ?
C005 C007 1.3312(16) . ?
C005 C00E 1.4730(17) . ?
C006 C00A 1.5230(16) . ?
C006 C00G 1.5249(15) . ?
C006 C00H 1.5268(16) . ?
C006 C00I 1.5313(15) . ?
C007 H007 0.9300 . ?
C007 C00D 1.5015(15) . ?
C008 H008 0.9300 . ?
C008 C009 1.4963(15) . ?
C008 C00B 1.3199(15) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00B H00C 0.9300 . ?
C00B C00D 1.5131(15) . ?
C00C H00D 0.9300 . ?
C00C C00D 1.4997(16) . ?
C00C C00F 1.3313(16) . ?
C00E C00F 1.4702(16) . ?
C00F H00F 0.9300 . ?
C00G H00E 0.9700 . ?
C00G H00G 0.9700 . ?
C00H H00H 0.9600 . ?
C00H H00I 0.9600 . ?
C00H H00J 0.9600 . ?
C00I H00K 0.9600 . ?
C00I H00L 0.9600 . ?
C00I H00M 0.9600 . ?

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
C009 O001 C00A 113.75(8) . . ?
C009 O002 C00G 113.36(8) . . ?
C009 O003 C00D 110.20(8) . . ?
C007 C005 H005 119.4 . . ?
C007 C005 C00E 121.27(10) . . ?
C00E C005 H005 119.4 . . ?
C00A C006 C00G 106.06(9) . . ?
C00A C006 C00H 109.16(10) . . ?
C00A C006 C00I 110.64(9) . . ?
C00G C006 C00H 109.84(9) . . ?
C00G C006 C00I 110.39(10) . . ?
C00H C006 C00I 110.65(10) . . ?
C005 C007 H007 118.4 . . ?
C005 C007 C00D 123.23(11) . . ?
C00D C007 H007 118.4 . . ?
C009 C008 H008 124.9 . . ?
C00B C008 H008 124.9 . . ?
C00B C008 C009 110.14(10) . . ?
O001 C009 O003 110.33(9) . . ?
O001 C009 C008 108.22(8) . . ?
O002 C009 O001 112.29(8) . . ?
O002 C009 O003 109.28(8) . . ?
O002 C009 C008 111.38(9) . . ?
O003 C009 C008 105.10(8) . . ?
O001 C00A C006 110.68(9) . . ?
O001 C00A H00A 109.5 . . ?
O001 C00A H00B 109.5 . . ?
C006 C00A H00A 109.5 . . ?
C006 C00A H00B 109.5 . . ?
H00A C00A H00B 108.1 . . ?
C008 C00B H00C 124.8 . . ?
C008 C00B C00D 110.32(10) . . ?
C00D C00B H00C 124.8 . . ?
C00D C00C H00D 118.3 . . ?
C00F C00C H00D 118.3 . . ?
C00F C00C C00D 123.34(10) . . ?
O003 C00D C007 108.86(9) . . ?
O003 C00D C00B 103.94(8) . . ?
O003 C00D C00C 109.09(9) . . ?
C007 C00D C00B 109.65(9) . . ?
C00C C00D C007 113.32(9) . . ?
C00C C00D C00B 111.53(9) . . ?
O004 C00E C005 121.23(11) . . ?
O004 C00E C00F 121.54(11) . . ?
C00F C00E C005 117.22(10) . . ?
C00C C00F C00E 121.27(11) . . ?
C00C C00F H00F 119.4 . . ?
C00E C00F H00F 119.4 . . ?
O002 C00G C006 110.92(9) . . ?
O002 C00G H00E 109.5 . . ?
O002 C00G H00G 109.5 . . ?
C006 C00G H00E 109.5 . . ?
C006 C00G H00G 109.5 . . ?
H00E C00G H00G 108.0 . . ?
C006 C00H H00H 109.5 . . ?
C006 C00H H00I 109.5 . . ?
C006 C00H H00J 109.5 . . ?
H00H C00H H00I 109.5 . . ?
H00H C00H H00J 109.5 . . ?
H00I C00H H00J 109.5 . . ?
C006 C00I H00K 109.5 . . ?
C006 C00I H00L 109.5 . . ?
C006 C00I H00M 109.5 . . ?
H00K C00I H00L 109.5 . . ?
H00K C00I H00M 109.5 . . ?
H00L C00I H00M 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O004 C00E C00F C00C -179.87(12) . . . . ?
C005 C007 C00D O003 -128.22(12) . . . . ?
C005 C007 C00D C00B 118.68(12) . . . . ?
C005 C007 C00D C00C -6.65(16) . . . . ?
C005 C00E C00F C00C -1.10(17) . . . . ?
C007 C005 C00E O004 179.69(11) . . . . ?
C007 C005 C00E C00F 0.91(17) . . . . ?
C008 C00B C00D O003 -0.31(12) . . . . ?
C008 C00B C00D C007 115.94(11) . . . . ?
C008 C00B C00D C00C -117.71(11) . . . . ?
C009 O001 C00A C006 -56.36(11) . . . . ?
C009 O002 C00G C006 57.05(12) . . . . ?
C009 O003 C00D C007 -120.02(10) . . . . ?
C009 O003 C00D C00B -3.22(11) . . . . ?
C009 O003 C00D C00C 115.87(10) . . . . ?
C009 C008 C00B C00D 3.58(13) . . . . ?
C00A O001 C009 O002 55.18(11) . . . . ?
C00A O001 C009 O003 -67.00(11) . . . . ?
C00A O001 C009 C008 178.52(8) . . . . ?
C00A C006 C00G O002 -55.00(12) . . . . ?
C00B C008 C009 O001 112.42(10) . . . . ?
C00B C008 C009 O002 -123.68(10) . . . . ?
C00B C008 C009 O003 -5.46(12) . . . . ?
C00D O003 C009 O001 -111.24(10) . . . . ?
C00D O003 C009 O002 124.83(9) . . . . ?
C00D O003 C009 C008 5.20(11) . . . . ?
C00D C00C C00F C00E -2.90(19) . . . . ?
C00E C005 C007 C00D 3.26(18) . . . . ?
C00F C00C C00D O003 127.91(12) . . . . ?
C00F C00C C00D C007 6.47(16) . . . . ?
C00F C00C C00D C00B -117.84(13) . . . . ?
C00G O002 C009 O001 -55.32(11) . . . . ?
C00G O002 C009 O003 67.45(10) . . . . ?
C00G O002 C009 C008 -176.88(8) . . . . ?
C00G C006 C00A O001 54.51(11) . . . . ?
C00H C006 C00A O001 172.79(9) . . . . ?
C00H C006 C00G O002 -172.84(9) . . . . ?
C00I C006 C00A O001 -65.22(11) . . . . ?
C00I C006 C00G O002 64.89(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
