# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_875_md-87
_database_code_depnum_ccdc_archive 'CCDC 2209577'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 O2 S'
_chemical_formula_sum            'C27 H18 O2 S'
_chemical_formula_weight         406.47
_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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2745(2)
_cell_length_b                   9.8947(2)
_cell_length_c                   13.5650(2)
_cell_angle_alpha                83.6630(10)
_cell_angle_beta                 81.113(2)
_cell_angle_gamma                72.576(2)
_cell_volume                     1170.74(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8057
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.0840
_cell_measurement_theta_min      4.6720
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.512
_diffrn_reflns_theta_min         4.695
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   8.00   0.50    1.08    --    0.00  37.00-180.00   54
  2  ω     -7.00  34.00   0.50    1.08    --    0.00  77.00  30.00   82
  3  ω    -89.00   8.00   0.50    1.08    --    0.00 -37.00-180.00  194
  4  ω    -88.00  18.00   0.50    1.08    --    0.00 -37.00 -90.00  212
  5  ω     13.00  38.00   0.50    1.08    --    0.00  37.00-180.00   50
  6  ω     51.00  76.00   0.50    1.08    --    0.00  37.00-180.00   50
  7  ω     88.00 196.00   0.50    4.28    --  107.20  30.00 -60.00  216
  8  ω     89.00 168.00   0.50    4.28    --  107.20  45.00  30.00  158
  9  ω    164.00 190.00   0.50    4.28    --  107.20  82.00 150.00   52
 10  ω     83.00 127.00   0.50    4.28    --  107.20 -82.00 -60.00   88
 11  ω     82.00 108.00   0.50    4.28    --  107.20 -82.00 150.00   52
 12  ω     56.00  82.00   0.50    4.28    --  107.20 -82.00 -60.00   52
 13  ω    108.00 134.00   0.50    4.28    --  107.20 -82.00   0.00   52
 14  ω     21.00 121.00   0.50    4.28    --  107.20 -61.00  60.00  200
 15  ω    123.00 197.00   0.50    4.28    --  107.20  45.00   0.00  148
 16  ω     87.00 114.00   0.50    4.28    --  107.20  45.00   0.00   54
 17  ω     37.00 131.00   0.50    4.28    --  107.20 -61.00-150.00  188
 18  ω     18.00  70.00   0.50    4.28    --  107.20 -82.00   0.00  104
 19  ω     21.00 138.00   0.50    4.28    --  107.20 -82.00  60.00  234
 20  ω     36.00 136.00   0.50    4.28    --  107.20 -82.00-150.00  200
 21  ω     26.00 110.00   0.50    4.28    --  107.20 -30.00  90.00  168
 22  ω     78.00 103.00   0.50    4.28    --  107.20 -82.00  90.00   50
 23  ω    115.00 141.00   0.50    4.28    --  107.20  82.00 150.00   52
 24  ω    104.00 180.00   0.50    4.28    --  107.20  15.00 -90.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1617176000
_diffrn_orient_matrix_UB_12      0.0001078000
_diffrn_orient_matrix_UB_13      -0.0140615000
_diffrn_orient_matrix_UB_21      -0.0433591000
_diffrn_orient_matrix_UB_22      -0.0086539000
_diffrn_orient_matrix_UB_23      0.1143406000
_diffrn_orient_matrix_UB_31      -0.0527430000
_diffrn_orient_matrix_UB_32      0.1633323000
_diffrn_orient_matrix_UB_33      -0.0017800000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4498
_reflns_number_total             4914
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4914
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.093
_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)+(0.0652P)²+0.3397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H15(0.028) H9(0.029) H4(0.032) H3(0.033) H8(0.031) H22(0.03)
 H14(0.032) H21(0.034) H20(0.034) H12(0.032) H13(0.033) H19(0.033) H7(0.043)
 H6(0.04) H25A(0.046) H26A(0.03) H27A(0.03) H25B(0.049) H27B(0.024) H26B(0.016)
 Fixed X: H15(0.777458) H9(0.302029) H4(0.145167) H3(0.069354) H8(0.222249)
 H22(0.073935) H14(0.909407) H21(-0.060908) H20(0.053945) H12(0.561884)
 H13(0.802385) H19(0.300596) H7(0.095275) H6(0.169945) H25A(0.659238)
 H26A(0.745916) H27A(0.670138) H25B(0.53664) H27B(0.751695) H26B(0.690011)
 Fixed Y: H15(0.394787) H9(0.334702) H4(0.344876) H3(0.295838) H8(0.112906)
 H22(0.311228) H14(0.36085) H21(0.356594) H20(0.410476) H12(0.261989)
 H13(0.290591) H19(0.423884) H7(-0.104981) H6(-0.055432) H25A(0.246165)
 H26A(0.384579) H27A(0.636462) H25B(0.626914) H27B(0.34695) H26B(0.592284)
 Fixed Z: H15(0.650753) H9(0.420537) H4(0.316254) H3(0.172117) H8(0.536339)
 H22(0.630758) H14(0.492911) H21(0.786149) H20(0.914972) H12(0.399337)
 H13(0.366688) H19(0.884525) H7(0.288789) H6(0.433657) H25A(0.877505)
 H26A(0.990581) H27A(0.937413) H25B(0.783715) H27B(1.000823) H26B(0.941873)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O002 O 0.01092(16) 0.15691(11) 0.05265(8) 0.0421(3) Uani 1 1 d D . . . .
O003 O 0.03533(17) -0.06777(12) 0.11081(8) 0.0479(3) Uani 1 1 d . . . . .
C10 C 0.36272(14) 0.30681(13) 0.56432(9) 0.0225(3) Uani 1 1 d . . . . .
C16 C 0.57997(14) 0.35654(13) 0.62319(9) 0.0222(2) Uani 1 1 d . . . . .
C23 C 0.27761(14) 0.33506(13) 0.65931(9) 0.0218(2) Uani 1 1 d . . . . .
C15 C 0.73138(14) 0.37015(13) 0.60018(9) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.777458 0.394787 0.650753 0.028 Uiso 1 1 calc R . . . .
C9 C 0.29688(14) 0.27505(14) 0.48007(9) 0.0238(3) Uani 1 1 d . . . . .
H9 H 0.302029 0.334702 0.420537 0.029 Uiso 1 1 calc R . . . .
C11 C 0.51322(14) 0.31785(13) 0.54572(9) 0.0225(2) Uani 1 1 d . . . . .
C4 C 0.13724(16) 0.25267(14) 0.31031(10) 0.0263(3) Uani 1 1 d . . . . .
H4 H 0.145167 0.344876 0.316254 0.032 Uiso 1 1 calc R . . . .
C18 C 0.34536(14) 0.37206(13) 0.73710(9) 0.0229(3) Uani 1 1 d . . . . .
C17 C 0.49589(14) 0.38185(13) 0.71824(9) 0.0230(2) Uani 1 1 d . . . . .
C3 C 0.09171(16) 0.22391(14) 0.22464(10) 0.0277(3) Uani 1 1 d . . . . .
H3 H 0.069354 0.295838 0.172117 0.033 Uiso 1 1 calc R . . . .
C8 C 0.23129(15) 0.17307(14) 0.47751(10) 0.0261(3) Uani 1 1 d . . . . .
H8 H 0.222249 0.112906 0.536339 0.031 Uiso 1 1 calc R . . . .
C22 C 0.12208(15) 0.33253(14) 0.68157(10) 0.0252(3) Uani 1 1 d . . . . .
H22 H 0.073935 0.311228 0.630758 0.030 Uiso 1 1 calc R . . . .
C14 C 0.81046(15) 0.34837(14) 0.50705(10) 0.0265(3) Uani 1 1 d . . . . .
H14 H 0.909407 0.360850 0.492911 0.032 Uiso 1 1 calc R . . . .
C21 C 0.04170(15) 0.35981(15) 0.77351(10) 0.0280(3) Uani 1 1 d . . . . .
H21 H -0.060908 0.356594 0.786149 0.034 Uiso 1 1 calc R . . . .
C20 C 0.11021(16) 0.39304(15) 0.85063(10) 0.0287(3) Uani 1 1 d . . . . .
H20 H 0.053945 0.410476 0.914972 0.034 Uiso 1 1 calc R . . . .
C5 C 0.17197(15) 0.14825(14) 0.38866(10) 0.0259(3) Uani 1 1 d . . . . .
C12 C 0.60292(15) 0.29136(14) 0.45046(10) 0.0267(3) Uani 1 1 d . . . . .
H12 H 0.561884 0.261989 0.399337 0.032 Uiso 1 1 calc R . . . .
C13 C 0.74592(15) 0.30716(15) 0.43106(10) 0.0276(3) Uani 1 1 d . . . . .
H13 H 0.802385 0.290591 0.366688 0.033 Uiso 1 1 calc R . . . .
C19 C 0.25659(15) 0.39998(15) 0.83258(10) 0.0272(3) Uani 1 1 d . . . . .
H19 H 0.300596 0.423884 0.884525 0.033 Uiso 1 1 calc R . . . .
C1 C 0.03893(19) 0.05266(15) 0.12181(11) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.07851(17) 0.08926(15) 0.21516(10) 0.0301(3) Uani 1 1 d . . . . .
C7 C 0.1070(2) -0.01398(15) 0.29402(11) 0.0356(3) Uani 1 1 d . . . . .
H7 H 0.095275 -0.104981 0.288789 0.043 Uiso 1 1 calc R . . . .
C6 C 0.15218(19) 0.01533(15) 0.38001(11) 0.0333(3) Uani 1 1 d . . . . .
H6 H 0.169945 -0.055432 0.433657 0.040 Uiso 1 1 calc R . . . .
C24A C 0.5618(3) 0.4298(3) 0.79782(19) 0.0218(8) Uiso 0.714(2) 1 d . . P A 1
S1A S 0.55035(8) 0.59915(9) 0.80719(4) 0.0320(2) Uani 0.714(2) 1 d . . P A 1
C25A C 0.6399(3) 0.3464(4) 0.8703(2) 0.0383(9) Uiso 0.714(2) 1 d . . P A 1
H25A H 0.659238 0.246165 0.877505 0.046 Uiso 0.714(2) 1 calc R . P A 1
C26A C 0.6910(2) 0.4250(4) 0.93572(17) 0.0254(6) Uiso 0.714(2) 1 d . . P A 1
H26A H 0.745916 0.384579 0.990581 0.030 Uiso 0.714(2) 1 calc R . P A 1
C27A C 0.6477(2) 0.5654(3) 0.90589(15) 0.0248(6) Uiso 0.714(2) 1 d . . P A 1
H27A H 0.670138 0.636462 0.937413 0.030 Uiso 0.714(2) 1 calc R . P A 1
S1B S 0.65075(17) 0.2879(3) 0.88244(11) 0.0361(5) Uani 0.286(2) 1 d . . P A 2
C25B C 0.5781(8) 0.5400(11) 0.8204(6) 0.041(2) Uiso 0.286(2) 1 d . . P A 2
H25B H 0.536640 0.626914 0.783715 0.049 Uiso 0.286(2) 1 calc R . P A 2
C24B C 0.5722(6) 0.4007(8) 0.8012(4) 0.0155(17) Uiso 0.286(2) 1 d . . P A 2
C27B C 0.7000(5) 0.3832(7) 0.9440(4) 0.0202(13) Uiso 0.286(2) 1 d . . P A 2
H27B H 0.751695 0.346950 1.000823 0.024 Uiso 0.286(2) 1 calc R . P A 2
C26B C 0.6657(5) 0.5199(7) 0.9130(3) 0.0132(10) Uiso 0.286(2) 1 d . . P A 2
H26B H 0.690011 0.592284 0.941873 0.016 Uiso 0.286(2) 1 calc R . P A 2
H002 H 0.000(3) 0.120(3) -0.0013(16) 0.081(8) Uiso 1 1 d 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
O002 C1 1.3087(17) . ?
C24Aa S1A 1.664(3) . ?
C24Aa C25A 1.362(4) . ?
C25Aa H25A 0.9500 . ?
C25Aa C26A 1.456(4) . ?
C26Aa H26A 0.9500 . ?
C26Aa C27A 1.358(4) . ?
S1Aa C27A 1.678(2) . ?
C27Aa H27A 0.9500 . ?
C25Bb H25B 0.9500 . ?
S1Bb C24B 1.575(7) . ?
C25Bb C24B 1.449(11) . ?
S1Bb C27B 1.531(5) . ?
C27Bb H27B 0.9500 . ?
C25Bb C26B 1.562(9) . ?
C27Bb C26B 1.329(8) . ?
C26Bb H26B 0.9500 . ?
O002 H002 0.886(17) . ?
O003 C1 1.2280(18) . ?
C10 C23 1.4124(17) . ?
C10 C9 1.4790(16) . ?
C10 C11 1.4142(17) . ?
C16 C15 1.4339(17) . ?
C16 C11 1.4375(17) . ?
C16 C17 1.4060(17) . ?
C23 C18 1.4388(17) . ?
C23 C22 1.4345(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.3636(18) . ?
C9 H9 0.9500 . ?
C9 C8 1.3309(18) . ?
C11 C12 1.4292(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.3807(18) . ?
C4 C5 1.4018(18) . ?
C18 C17 1.4103(18) . ?
C18 C19 1.4300(18) . ?
C17 C24A 1.502(3) . ?
C17 C24B 1.475(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.3953(18) . ?
C8 H8 0.9500 . ?
C8 C5 1.4720(17) . ?
C22 H22 0.9500 . ?
C22 C21 1.3603(19) . ?
C14 H14 0.9500 . ?
C14 C13 1.4201(19) . ?
C21 H21 0.9500 . ?
C21 C20 1.4186(19) . ?
C20 H20 0.9500 . ?
C20 C19 1.3628(19) . ?
C5 C6 1.4009(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3638(19) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C1 C2 1.4811(18) . ?
C2 C7 1.3936(19) . ?
C7 H7 0.9500 . ?
C7 C6 1.3853(19) . ?
C6 H6 0.9500 . ?

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
C1 O002 H002 106.4(18) . . ?
C25Bb C24Bb C17 121.0(6) . . ?
C23 C10 C9 122.34(11) . . ?
C25Aa C24Aa C17 127.0(3) . . ?
C26Aa C27Aa S1A 112.50(17) . . ?
C25Aa C24Aa S1A 110.1(2) . . ?
C23 C10 C11 119.68(11) . . ?
C11 C10 C9 117.85(11) . . ?
C15 C16 C11 118.37(11) . . ?
C17 C16 C15 121.79(11) . . ?
C17 C16 C11 119.83(11) . . ?
C10 C23 C18 119.90(11) . . ?
C10 C23 C22 122.47(11) . . ?
C27Aa C26Aa C25A 109.2(2) . . ?
C26Aa C25Aa H25A 123.1 . . ?
C24Aa C25Aa H25A 123.1 . . ?
C24Aa C25Aa C26A 113.8(3) . . ?
C25Aa C26Aa H26A 125.4 . . ?
C27Aa C26Aa H26A 125.4 . . ?
C24Aa S1Aa C27A 94.44(13) . . ?
S1Aa C27Aa H27A 123.7 . . ?
C26Aa C27Aa H27A 123.7 . . ?
C25Bb C24Bb S1B 109.3(5) . . ?
C26Bb C27Bb S1B 115.7(4) . . ?
C27Bb C26Bb C25B 107.5(5) . . ?
C26Bb C25Bb H25B 126.5 . . ?
C24Bb C25Bb H25B 126.5 . . ?
C27Bb S1Bb C24B 100.5(3) . . ?
C26Bb C27Bb H27B 122.1 . . ?
S1Bb C27Bb H27B 122.1 . . ?
C24Bb C25Bb C26B 106.9(7) . . ?
C25Bb C26Bb H26B 126.2 . . ?
C27Bb C26Bb H26B 126.2 . . ?
C17 C24Aa S1A 122.94(19) . . ?
C17 C24Bb S1B 129.7(5) . . ?
C22 C23 C18 117.60(11) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.21(12) . . ?
C14 C15 H15 119.4 . . ?
C10 C9 H9 116.1 . . ?
C8 C9 C10 127.89(12) . . ?
C8 C9 H9 116.1 . . ?
C10 C11 C16 120.30(11) . . ?
C10 C11 C12 121.53(11) . . ?
C12 C11 C16 118.17(11) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.18(12) . . ?
C5 C4 H4 119.4 . . ?
C17 C18 C23 120.11(11) . . ?
C17 C18 C19 121.19(11) . . ?
C19 C18 C23 118.70(11) . . ?
C16 C17 C18 120.17(11) . . ?
C16 C17 C24A 120.07(14) . . ?
C16 C17 C24B 119.4(2) . . ?
C18 C17 C24A 119.61(14) . . ?
C18 C17 C24B 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.04(12) . . ?
C2 C3 H3 120.0 . . ?
C9 C8 H8 118.2 . . ?
C9 C8 C5 123.68(12) . . ?
C5 C8 H8 118.2 . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.76(12) . . ?
C21 C22 H22 119.1 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.46(12) . . ?
C13 C14 H14 119.8 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.38(12) . . ?
C20 C21 H21 119.8 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.12(12) . . ?
C19 C20 H20 119.9 . . ?
C4 C5 C8 122.21(12) . . ?
C6 C5 C4 118.20(12) . . ?
C6 C5 C8 119.57(12) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.70(12) . . ?
C13 C12 H12 119.2 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.02(12) . . ?
C12 C13 H13 120.0 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.40(12) . . ?
C20 C19 H19 119.3 . . ?
O002 C1 C2 115.09(12) . . ?
O003 C1 O002 123.24(13) . . ?
O003 C1 C2 121.67(13) . . ?
C3 C2 C1 121.26(12) . . ?
C7 C2 C3 119.41(12) . . ?
C7 C2 C1 119.30(12) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.38(13) . . ?
C6 C7 H7 119.8 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.68(13) . . ?
C7 C6 H6 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25Aa C24Aa S1Aa C27Aa 0.2(2) . . . . ?
S1Aa C24Aa C25Aa C26Aa 0.3(3) . . . . ?
C25Aa C26Aa C27Aa S1Aa 0.8(2) . . . . ?
C24Aa C25Aa C26Aa C27Aa -0.7(3) . . . . ?
S1Bb C27Bb C26Bb C25Bb 1.5(5) . . . . ?
C24Aa S1Aa C27Aa C26Aa -0.59(18) . . . . ?
C24Bb S1Bb C27Bb C26Bb -0.4(5) . . . . ?
C27Bb S1Bb C24Bb C25Bb -0.9(5) . . . . ?
C26Bb C25Bb C24Bb S1Bb 1.8(6) . . . . ?
C24Bb C25Bb C26Bb C27Bb -2.0(6) . . . . ?
C26Bb C25Bb C24Bb C17 179.7(4) . . . . ?
C27Bb S1Bb C24Bb C17 -178.7(4) . . . . ?
O002 C1 C2 C3 -3.1(2) . . . . ?
O002 C1 C2 C7 178.60(15) . . . . ?
O003 C1 C2 C3 175.91(16) . . . . ?
O003 C1 C2 C7 -2.4(3) . . . . ?
C10 C23 C18 C17 0.78(19) . . . . ?
C10 C23 C18 C19 -179.94(12) . . . . ?
C10 C23 C22 C21 179.91(12) . . . . ?
C10 C9 C8 C5 -178.60(12) . . . . ?
C10 C11 C12 C13 177.45(12) . . . . ?
C16 C15 C14 C13 -2.0(2) . . . . ?
C16 C11 C12 C13 -2.5(2) . . . . ?
C16 C17 C24Aa S1Aa 84.4(2) . . . . ?
C16 C17 C24Bb S1Bb -93.0(5) . . . . ?
C16 C17 C24Aa C25Aa -94.4(3) . . . . ?
C16 C17 C24Bb C25Bb 89.5(5) . . . . ?
C23 C10 C9 C8 -56.2(2) . . . . ?
C23 C10 C11 C16 0.48(19) . . . . ?
C23 C10 C11 C12 -179.47(12) . . . . ?
C23 C18 C17 C16 0.47(19) . . . . ?
C23 C18 C19 C20 -0.4(2) . . . . ?
C23 C22 C21 C20 0.5(2) . . . . ?
C15 C16 C11 C10 -178.36(11) . . . . ?
C15 C16 C11 C12 1.60(18) . . . . ?
C15 C16 C17 C18 177.86(11) . . . . ?
C15 C14 C13 C12 1.1(2) . . . . ?
C9 C10 C23 C18 -176.99(11) . . . . ?
C9 C10 C23 C22 1.2(2) . . . . ?
C15 C16 C17 C24Aa 2.3(2) . . . . ?
C15 C16 C17 C24Bb -9.8(4) . . . . ?
C9 C10 C11 C16 176.42(11) . . . . ?
C9 C10 C11 C12 -3.54(18) . . . . ?
C11 C16 C17 C24Aa -176.75(16) . . . . ?
C11 C16 C17 C24Bb 171.1(3) . . . . ?
C23 C18 C17 C24Bb -171.8(3) . . . . ?
C23 C18 C17 C24Aa 176.01(16) . . . . ?
C19 C18 C17 C24Aa -3.3(2) . . . . ?
C19 C18 C17 C24Bb 8.9(4) . . . . ?
C9 C8 C5 C4 -19.8(2) . . . . ?
C9 C8 C5 C6 158.76(14) . . . . ?
C11 C10 C23 C18 -1.25(19) . . . . ?
C11 C10 C23 C22 176.90(11) . . . . ?
C11 C10 C9 C8 127.98(15) . . . . ?
C11 C16 C15 C14 0.58(19) . . . . ?
C11 C16 C17 C18 -1.23(19) . . . . ?
C11 C12 C13 C14 1.2(2) . . . . ?
C4 C3 C2 C1 -176.29(14) . . . . ?
C4 C3 C2 C7 2.0(2) . . . . ?
C4 C5 C6 C7 3.2(2) . . . . ?
C18 C23 C22 C21 -1.90(19) . . . . ?
C18 C17 C24Bb S1Bb 79.4(5) . . . . ?
C18 C17 C24Bb C25Bb -98.1(5) . . . . ?
C18 C17 C24Aa C25Aa 90.1(3) . . . . ?
C18 C17 C24Aa S1Aa -91.1(2) . . . . ?
C17 C24Aa C25Aa C26Aa 179.2(2) . . . . ?
C17 C24Aa S1Aa C27Aa -178.85(18) . . . . ?
C17 C16 C15 C14 -178.53(12) . . . . ?
C17 C16 C11 C10 0.77(19) . . . . ?
C17 C16 C11 C12 -179.28(12) . . . . ?
C17 C18 C19 C20 178.86(13) . . . . ?
C3 C4 C5 C8 175.49(13) . . . . ?
C3 C4 C5 C6 -3.1(2) . . . . ?
C3 C2 C7 C6 -1.8(2) . . . . ?
C8 C5 C6 C7 -175.35(14) . . . . ?
C22 C23 C18 C17 -177.45(11) . . . . ?
C22 C23 C18 C19 1.82(18) . . . . ?
C22 C21 C20 C19 1.0(2) . . . . ?
C21 C20 C19 C18 -1.0(2) . . . . ?
C5 C4 C3 C2 0.5(2) . . . . ?
C19 C18 C17 C16 -178.79(12) . . . . ?
C1 C2 C7 C6 176.51(15) . . . . ?
C2 C7 C6 C5 -0.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 229.5 83.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.667
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# 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_exp_878_thane-repeat
_database_code_depnum_ccdc_archive 'CCDC 2209578'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C28 H20 O2 S)'
_chemical_formula_sum            'C14 H10 O S0.50'
_chemical_formula_weight         210.25
_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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9516(4)
_cell_length_b                   10.6649(5)
_cell_length_c                   12.0474(4)
_cell_angle_alpha                81.820(3)
_cell_angle_beta                 77.034(3)
_cell_angle_gamma                67.133(4)
_cell_volume                     1030.78(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6836
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2630
_cell_measurement_theta_min      4.4790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11108
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.837
_diffrn_reflns_theta_min         4.508
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -19.00   0.50    1.51    --    0.00 -37.00 -30.00   98
  2  ω    -19.00  53.00   0.50    1.51    --    0.00  37.00-180.00  144
  3  ω    -66.00  19.00   0.50    1.51    --    0.00 -77.00 -60.00  170
  4  ω    -88.00 -20.00   0.50    1.51    --    0.00 -37.00-150.00  136
  5  ω     94.00 138.00   0.50    6.04    --  107.20 -82.00 150.00   88
  6  ω     34.00 102.00   0.50    6.04    --  107.20 -30.00 -90.00  136
  7  ω     37.00 140.00   0.50    6.04    --  107.20 -82.00 -30.00  206
  8  ω     40.00  82.00   0.50    6.04    --  107.20 -82.00 -60.00   84
  9  ω     21.00  81.00   0.50    6.04    --  107.20 -82.00 150.00  120
 10  ω     95.00 139.00   0.50    6.04    --  107.20 -82.00 -60.00   88
 11  ω     21.00 135.00   0.50    6.04    --  107.20 -15.00-120.00  228
 12  ω     18.00  95.00   0.50    6.04    --  107.20 -82.00  90.00  154
 13  ω    104.00 137.00   0.50    6.04    --  107.20 -82.00  90.00   66
 14  ω     26.00 140.00   0.50    6.04    --  107.20 -82.00 120.00  228
 15  ω     92.00 150.00   0.50    6.04    --  107.20  61.00-180.00  116
 16  ω     67.00 136.00   0.50    6.04    --  107.20 -82.00-120.00  138
 17  ω    156.00 183.00   0.50    6.04    --  107.20  61.00-180.00   54
 18  ω     60.00 127.00   0.50    6.04    --  107.20 -30.00 150.00  134
 19  ω     31.00  63.00   0.50    6.04    --  107.20 -45.00   0.00   64
 20  ω     82.00 108.00   0.50    6.04    --  107.20 -45.00   0.00   52
 21  ω     86.00 189.00   0.50    6.04    --  107.20  15.00 -90.00  206
 22  ω     84.00 109.00   0.50    6.04    --  107.20 -82.00   0.00   50
 23  ω     40.00  93.00   0.50    6.04    --  107.20 -45.00 120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0874684000
_diffrn_orient_matrix_UB_12      -0.1558949000
_diffrn_orient_matrix_UB_13      -0.0038392000
_diffrn_orient_matrix_UB_21      -0.1675015000
_diffrn_orient_matrix_UB_22      -0.0166629000
_diffrn_orient_matrix_UB_23      0.0409399000
_diffrn_orient_matrix_UB_31      -0.0205052000
_diffrn_orient_matrix_UB_32      0.0094770000
_diffrn_orient_matrix_UB_33      -0.1248725000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3918
_reflns_number_total             4331
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.080
_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)+(0.0986P)²+0.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H006(0.022) H00E(0.024) H00F(0.028) H00H(0.027) H00I(0.025)
 H00J(0.026) H00K(0.028) H00L(0.027) H00M(0.027) H00N(0.028) H00O(0.031)
 H00P(0.026) H00Q(0.027) H00R(0.031) H00S(0.029) H00T(0.035) H00U(0.037)
 H00A(0.05) H00B(0.05) H00C(0.05)
 Fixed X: H006(0.137094) H00E(0.421884) H00F(0.104494) H00H(0.23215)
 H00I(0.660479) H00J(0.611909) H00K(1.045646) H00L(0.817043) H00M(0.446528)
 H00N(0.885326) H00O(0.763065) H00P(0.086719) H00Q(0.664519) H00R(0.036131)
 H00S(0.181019) H00T(0.649503) H00U(0.814502) H00A(1.347262) H00B(1.328235)
 H00C(1.201528)
 Fixed Y: H006(0.44607) H00E(0.675249) H00F(0.164716) H00H(0.784308)
 H00I(0.54324) H00J(0.442171) H00K(0.675015) H00L(0.689272) H00M(0.02135)
 H00N(0.568556) H00O(0.236392) H00P(0.669117) H00Q(0.574221) H00R(0.02761)
 H00S(0.022643) H00T(-0.095042) H00U(0.01257) H00A(0.840942) H00B(0.792514)
 H00C(0.931097)
 Fixed Z: H006(0.026917) H00E(0.138757) H00F(0.251134) H00H(0.024508)
 H00I(0.192294) H00J(0.414198) H00K(0.257091) H00L(0.585433) H00M(0.23754)
 H00N(0.217211) H00O(0.327326) H00P(-0.030983) H00Q(0.546824) H00R(0.133765)
 H00S(-0.060237) H00T(0.340687) H00U(0.380097) H00A(0.312074) H00B(0.441803)
 H00C(0.400656)
;
_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
S001 S 0.32018(6) 0.15834(5) -0.02828(4) 0.02516(17) Uani 1 1 d . . . . .
O002 O 1.02787(19) 0.80923(15) 0.54363(12) 0.0287(3) Uani 1 1 d . . . . .
O003 O 1.16748(19) 0.76942(16) 0.36477(12) 0.0294(3) Uani 1 1 d . . . . .
C004 C 0.4057(2) 0.48668(17) 0.15290(14) 0.0179(4) Uani 1 1 d . . . . .
C005 C 0.3179(2) 0.41626(17) 0.11782(14) 0.0168(3) Uani 1 1 d . . . . .
C006 C 0.1963(2) 0.49029(18) 0.04882(15) 0.0186(4) Uani 1 1 d . . . . .
H006 H 0.137094 0.446070 0.026917 0.022 Uiso 1 1 calc R . . . .
C007 C 0.3509(2) 0.27766(17) 0.15186(14) 0.0175(3) Uani 1 1 d . . . . .
C008 C 0.5286(2) 0.41632(18) 0.22011(14) 0.0189(4) Uani 1 1 d . . . . .
C009 C 0.4723(2) 0.20694(17) 0.21916(14) 0.0186(4) Uani 1 1 d . . . . .
C00A C 0.2662(2) 0.20208(17) 0.11184(15) 0.0186(4) Uani 1 1 d . . . . .
C00B C 0.9476(2) 0.69326(18) 0.42558(15) 0.0193(4) Uani 1 1 d . . . . .
C00C C 0.5644(2) 0.27636(18) 0.25139(14) 0.0190(4) Uani 1 1 d . . . . .
C00D C 1.0491(2) 0.76298(18) 0.45318(15) 0.0200(4) Uani 1 1 d . . . . .
C00E C 0.3674(2) 0.62750(18) 0.11605(15) 0.0204(4) Uani 1 1 d . . . . .
H00E H 0.421884 0.675249 0.138757 0.024 Uiso 1 1 calc R . . . .
C00F C 0.1504(2) 0.15040(18) 0.17454(17) 0.0232(4) Uani 1 1 d . . . . .
H00F H 0.104494 0.164716 0.251134 0.028 Uiso 1 1 calc R . . . .
C00G C 0.7550(2) 0.56140(18) 0.37739(15) 0.0199(4) Uani 1 1 d . . . . .
C00H C 0.2530(2) 0.69326(18) 0.04855(15) 0.0227(4) Uani 1 1 d . . . . .
H00H H 0.232150 0.784308 0.024508 0.027 Uiso 1 1 calc R . . . .
C00I C 0.6212(2) 0.49062(18) 0.25081(16) 0.0210(4) Uani 1 1 d . . . . .
H00I H 0.660479 0.543240 0.192294 0.025 Uiso 1 1 calc R . . . .
C00J C 0.6548(2) 0.49042(19) 0.35368(16) 0.0214(4) Uani 1 1 d . . . . .
H00J H 0.611909 0.442171 0.414198 0.026 Uiso 1 1 calc R . . . .
C00K C 0.9676(2) 0.6563(2) 0.31500(16) 0.0235(4) Uani 1 1 d . . . . .
H00K H 1.045646 0.675015 0.257091 0.028 Uiso 1 1 calc R . . . .
C00L C 0.8320(2) 0.66385(19) 0.51181(15) 0.0221(4) Uani 1 1 d . . . . .
H00L H 0.817043 0.689272 0.585433 0.027 Uiso 1 1 calc R . . . .
C00M C 0.5082(2) 0.06587(19) 0.25566(16) 0.0228(4) Uani 1 1 d . . . . .
H00M H 0.446528 0.021350 0.237540 0.027 Uiso 1 1 calc R . . . .
C00N C 0.8719(2) 0.5919(2) 0.29130(16) 0.0234(4) Uani 1 1 d . . . . .
H00N H 0.885326 0.568556 0.217211 0.028 Uiso 1 1 calc R . . . .
C00O C 0.6967(2) 0.1957(2) 0.31016(17) 0.0256(4) Uani 1 1 d . . . . .
H00O H 0.763065 0.236392 0.327326 0.031 Uiso 1 1 calc R . . . .
C00P C 0.1653(2) 0.62350(19) 0.01463(15) 0.0218(4) Uani 1 1 d . . . . .
H00P H 0.086719 0.669117 -0.030983 0.026 Uiso 1 1 calc R . . . .
C00Q C 0.7389(2) 0.5965(2) 0.48804(15) 0.0228(4) Uani 1 1 d . . . . .
H00Q H 0.664519 0.574221 0.546824 0.027 Uiso 1 1 calc R . . . .
C00R C 0.1101(3) 0.07142(19) 0.10591(18) 0.0261(4) Uani 1 1 d . . . . .
H00R H 0.036131 0.027610 0.133765 0.031 Uiso 1 1 calc R . . . .
C00S C 0.1927(3) 0.06837(18) -0.00446(17) 0.0242(4) Uani 1 1 d . . . . .
H00S H 0.181019 0.022643 -0.060237 0.029 Uiso 1 1 calc R . . . .
C00T C 0.6303(3) -0.0043(2) 0.31614(19) 0.0292(4) Uani 1 1 d . . . . .
H00T H 0.649503 -0.095042 0.340687 0.035 Uiso 1 1 calc R . . . .
C00U C 0.7281(3) 0.0616(2) 0.34157(19) 0.0311(5) Uani 1 1 d . . . . .
H00U H 0.814502 0.012570 0.380097 0.037 Uiso 1 1 calc R . . . .
C00V C 1.2697(3) 0.8394(2) 0.38120(19) 0.0331(5) Uani 1 1 d . . . . .
H00A H 1.347262 0.840942 0.312074 0.050 Uiso 1 1 calc GR . . . .
H00B H 1.328235 0.792514 0.441803 0.050 Uiso 1 1 calc GR . . . .
H00C H 1.201528 0.931097 0.400656 0.050 Uiso 1 1 calc GR . . . .


_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
S001 C00A 1.7273(18) . ?
S001 C00S 1.7119(19) . ?
O002 C00D 1.206(2) . ?
O003 C00D 1.339(2) . ?
O003 C00V 1.444(2) . ?
C004 C005 1.435(2) . ?
C004 C008 1.419(3) . ?
C004 C00E 1.431(2) . ?
C005 C006 1.432(2) . ?
C005 C007 1.408(2) . ?
C006 H006 0.9300 . ?
C006 C00P 1.358(2) . ?
C007 C009 1.411(2) . ?
C007 C00A 1.485(2) . ?
C008 C00C 1.412(2) . ?
C008 C00I 1.478(2) . ?
C009 C00C 1.441(2) . ?
C009 C00M 1.435(2) . ?
C00A C00F 1.387(3) . ?
C00B C00D 1.490(2) . ?
C00B C00K 1.396(3) . ?
C00B C00L 1.387(3) . ?
C00C C00O 1.434(3) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.362(3) . ?
C00F H00F 0.9300 . ?
C00F C00R 1.447(2) . ?
C00G C00J 1.471(2) . ?
C00G C00N 1.399(3) . ?
C00G C00Q 1.397(2) . ?
C00H H00H 0.9300 . ?
C00H C00P 1.422(3) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.339(3) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00N 1.382(3) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.387(2) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.361(3) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00U 1.360(3) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.367(3) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.420(3) . ?
C00U H00U 0.9300 . ?
C00V H00A 0.9600 . ?
C00V H00B 0.9600 . ?
C00V H00C 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
C00S S001 C00A 92.20(9) . . ?
C00D O003 C00V 116.38(15) . . ?
C008 C004 C005 120.18(15) . . ?
C008 C004 C00E 121.91(15) . . ?
C00E C004 C005 117.90(16) . . ?
C006 C005 C004 118.55(15) . . ?
C007 C005 C004 120.14(16) . . ?
C007 C005 C006 121.31(15) . . ?
C005 C006 H006 119.2 . . ?
C00P C006 C005 121.56(16) . . ?
C00P C006 H006 119.2 . . ?
C005 C007 C009 120.11(15) . . ?
C005 C007 C00A 120.62(15) . . ?
C009 C007 C00A 119.17(15) . . ?
C004 C008 C00I 118.71(16) . . ?
C00C C008 C004 119.44(15) . . ?
C00C C008 C00I 121.78(16) . . ?
C007 C009 C00C 119.82(15) . . ?
C007 C009 C00M 121.42(16) . . ?
C00M C009 C00C 118.75(16) . . ?
C007 C00A S001 119.68(13) . . ?
C00F C00A S001 111.50(13) . . ?
C00F C00A C007 128.69(16) . . ?
C00K C00B C00D 121.23(16) . . ?
C00L C00B C00D 119.16(16) . . ?
C00L C00B C00K 119.60(16) . . ?
C008 C00C C009 120.25(16) . . ?
C008 C00C C00O 122.58(16) . . ?
C00O C00C C009 117.09(16) . . ?
O002 C00D O003 123.43(16) . . ?
O002 C00D C00B 124.70(17) . . ?
O003 C00D C00B 111.87(15) . . ?
C004 C00E H00E 119.2 . . ?
C00H C00E C004 121.60(16) . . ?
C00H C00E H00E 119.2 . . ?
C00A C00F H00F 124.2 . . ?
C00A C00F C00R 111.53(18) . . ?
C00R C00F H00F 124.2 . . ?
C00N C00G C00J 121.31(16) . . ?
C00Q C00G C00J 120.45(16) . . ?
C00Q C00G C00N 118.21(16) . . ?
C00E C00H H00H 119.8 . . ?
C00E C00H C00P 120.36(16) . . ?
C00P C00H H00H 119.8 . . ?
C008 C00I H00I 116.5 . . ?
C00J C00I C008 127.08(17) . . ?
C00J C00I H00I 116.5 . . ?
C00G C00J H00J 117.8 . . ?
C00I C00J C00G 124.37(17) . . ?
C00I C00J H00J 117.8 . . ?
C00B C00K H00K 119.9 . . ?
C00N C00K C00B 120.24(17) . . ?
C00N C00K H00K 119.9 . . ?
C00B C00L H00L 120.1 . . ?
C00B C00L C00Q 119.89(16) . . ?
C00Q C00L H00L 120.1 . . ?
C009 C00M H00M 119.2 . . ?
C00T C00M C009 121.59(17) . . ?
C00T C00M H00M 119.2 . . ?
C00G C00N H00N 119.6 . . ?
C00K C00N C00G 120.83(17) . . ?
C00K C00N H00N 119.6 . . ?
C00C C00O H00O 119.0 . . ?
C00U C00O C00C 122.01(17) . . ?
C00U C00O H00O 119.0 . . ?
C006 C00P C00H 120.01(17) . . ?
C006 C00P H00P 120.0 . . ?
C00H C00P H00P 120.0 . . ?
C00G C00Q H00Q 119.4 . . ?
C00L C00Q C00G 121.19(17) . . ?
C00L C00Q H00Q 119.4 . . ?
C00F C00R H00R 123.8 . . ?
C00S C00R C00F 112.46(17) . . ?
C00S C00R H00R 123.8 . . ?
S001 C00S H00S 123.9 . . ?
C00R C00S S001 112.30(14) . . ?
C00R C00S H00S 123.9 . . ?
C00M C00T H00T 120.2 . . ?
C00M C00T C00U 119.67(18) . . ?
C00U C00T H00T 120.2 . . ?
C00O C00U C00T 120.66(18) . . ?
C00O C00U H00U 119.7 . . ?
C00T C00U H00U 119.7 . . ?
O003 C00V H00A 109.5 . . ?
O003 C00V H00B 109.5 . . ?
O003 C00V H00C 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.534
_oxdiff_exptl_absorpt_empirical_full_min 0.505
####################################################################### 
# 
# 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_exp_1103-madhuparna
_database_code_depnum_ccdc_archive 'CCDC 2209732'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 O4'
_chemical_formula_sum            'C32 H26 O4'
_chemical_formula_weight         474.53
_chemical_absolute_configuration rmad
_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 0.0181 0.0091 '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 0.0492 0.0322 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0602(4)
_cell_length_b                   8.4487(3)
_cell_length_c                   23.7592(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.455(3)
_cell_angle_gamma                90
_cell_volume                     2418.67(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7230
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2790
_cell_measurement_theta_min      4.0670
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14157
_diffrn_reflns_point_group_measured_fraction_full 0.688
_diffrn_reflns_point_group_measured_fraction_max 0.648
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.795
_diffrn_reflns_theta_min         4.043
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  86.00   0.50    1.85    --    0.00  57.00 -90.00   52
  2  ω    -19.00  14.00   0.50    1.85    --    0.00 -77.00 120.00   66
  3  ω    -23.00  52.00   0.50    1.85    --    0.00  57.00 -90.00  150
  4  ω    -89.00  14.00   0.50    1.85    --    0.00 -57.00  60.00  206
  5  ω     51.00  97.00   0.50    7.38    --  107.20 -61.00-150.00   92
  6  ω     34.00 121.00   0.50    7.38    --  107.20 -45.00 -60.00  174
  7  ω     18.00 101.00   0.50    7.38    --  107.20 -15.00 120.00  166
  8  ω     27.00  71.00   0.50    7.38    --  107.20 -45.00  30.00   88
  9  ω    113.00 197.00   0.50    7.38    --  107.20  30.00  90.00  168
 10  ω     78.00 128.00   0.50    7.38    --  107.20 -77.00 120.00  100
 11  ω     39.00 132.00   0.50    7.38    --  107.20 -61.00  90.00  186
 12  ω    104.00 130.00   0.50    7.38    --  107.20 -61.00-150.00   52
 13  ω    100.00 125.00   0.50    7.38    --  107.20 -45.00-150.00   50
 14  ω     24.00  73.00   0.50    7.38    --  107.20 -45.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1195781000
_diffrn_orient_matrix_UB_12      0.0542474000
_diffrn_orient_matrix_UB_13      0.0097140000
_diffrn_orient_matrix_UB_21      -0.0189407000
_diffrn_orient_matrix_UB_22      0.0285375000
_diffrn_orient_matrix_UB_23      -0.0637377000
_diffrn_orient_matrix_UB_31      -0.0410580000
_diffrn_orient_matrix_UB_32      -0.1717253000
_diffrn_orient_matrix_UB_33      -0.0075080000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.250
_reflns_Friedel_fraction_full    0.328
_reflns_Friedel_fraction_max     0.278
_reflns_number_gt                12965
_reflns_number_total             14157
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 1199 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         14157
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.078
_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)+(0.0699P)²+3.6982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2006
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.637(5)
 0.363(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C36(H36), C35(H35), C8(H8), C4(H4), C39(H39), C38(H38), C41(H41),
 C62(H62), C47(H47), C42(H42), C16(H16), C20(H20), C23(H23), C14(H14), C46(H46),
  C9(H9), C48(H48), C13(H13), C54(H54), C15(H15), C45(H45), C5(H5), C60(H60),
 C59(H59), C53(H53), C22(H22), C55(H55), C10(H10), C26(H26), C21(H21), C52(H52),
  C30(H30), C29(H29)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C28(H28A,H28B,H28C)
;
_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
O6 O 0.1426(3) 0.7418(6) 0.36868(17) 0.0273(10) Uani 1 1 d . . . . .
O7 O -0.1672(4) 0.0798(6) 0.81528(19) 0.0331(11) Uani 1 1 d . . . . .
O2 O 0.3323(3) 1.2474(6) 0.37308(17) 0.0273(10) Uani 1 1 d . . . . .
O4 O 0.7282(3) 0.6051(6) 0.82375(19) 0.0328(11) Uani 1 1 d . . . . .
O5 O 0.3113(4) 0.6331(6) 0.37770(19) 0.0362(12) Uani 1 1 d . . . . .
O1 O 0.1720(4) 1.1150(6) 0.38098(19) 0.0384(12) Uani 1 1 d . . . . .
O8 O 0.1338(4) -0.1900(6) 0.96836(18) 0.0346(11) Uani 1 1 d . . . . .
O3 O 0.4694(5) 0.3754(9) 0.9928(2) 0.062(2) Uani 1 1 d . . . . .
C7 C 0.4444(4) 1.1042(7) 0.5338(2) 0.0215(12) Uani 1 1 d . . . . .
H7 H 0.514384 1.138179 0.549174 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5001(5) 0.6525(8) 0.8101(2) 0.0224(12) Uani 1 1 d . . . . .
C58 C -0.0993(5) 0.0075(8) 0.8546(2) 0.0261(13) Uani 1 1 d . . . . .
C36 C 0.0623(5) 0.5903(7) 0.5285(2) 0.0189(11) Uani 1 1 d . . . . .
H36 H -0.006867 0.618124 0.543453 0.023 Uiso 1 1 calc R U . . .
C40 C 0.1879(5) 0.6048(7) 0.4529(2) 0.0211(12) Uani 1 1 d . . . . .
C50 C 0.0570(5) 0.1226(7) 0.8003(2) 0.0203(12) Uani 1 1 d . . . . .
C34 C 0.2205(5) 0.6618(7) 0.3967(2) 0.0220(12) Uani 1 1 d . . . . .
C25 C 0.5509(5) 0.5719(8) 0.8608(3) 0.0261(13) Uani 1 1 d . . . . .
C35 C 0.0889(5) 0.6453(7) 0.4754(2) 0.0201(12) Uani 1 1 d . . . . .
H35 H 0.038165 0.711333 0.454690 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4091(5) 1.1563(7) 0.4802(2) 0.0213(12) Uani 1 1 d . . . . .
H8 H 0.453682 1.227198 0.459862 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3084(5) 1.1037(7) 0.4568(2) 0.0210(12) Uani 1 1 d . . . . .
C57 C 0.0157(5) 0.0361(7) 0.8503(2) 0.0225(12) Uani 1 1 d . . . . .
C2 C 0.2620(5) 1.1552(7) 0.4008(2) 0.0223(12) Uani 1 1 d . . . . .
C17 C 0.4945(5) 0.5691(7) 0.7585(2) 0.0217(12) Uani 1 1 d . . . . .
C51 C 0.0986(4) 0.2765(7) 0.8057(2) 0.0205(12) Uani 1 1 d . . . . .
C37 C 0.1362(5) 0.4950(7) 0.5599(2) 0.0206(12) Uani 1 1 d . . . . .
C4 C 0.2437(5) 1.0019(8) 0.4874(2) 0.0249(13) Uani 1 1 d . . . . .
H4 H 0.174051 0.967541 0.471683 0.030 Uiso 1 1 calc R U . . .
C61 C 0.0527(5) -0.1297(8) 0.9319(2) 0.0266(13) Uani 1 1 d . . . . .
C39 C 0.2624(5) 0.5095(8) 0.4836(2) 0.0244(13) Uani 1 1 d . . . . .
H39 H 0.331377 0.482038 0.468314 0.029 Uiso 1 1 calc R U . . .
C38 C 0.2363(5) 0.4541(8) 0.5368(2) 0.0247(13) Uani 1 1 d . . . . .
H38 H 0.287237 0.388045 0.557366 0.030 Uiso 1 1 calc R U . . .
C49 C 0.0549(4) 0.0443(7) 0.7483(2) 0.0206(12) Uani 1 1 d . . . . .
C41 C 0.1045(5) 0.4339(7) 0.6150(2) 0.0233(13) Uani 1 1 d . . . . .
H41 H 0.030192 0.452216 0.625029 0.028 Uiso 1 1 calc R U . . .
C56 C 0.1385(5) 0.3546(8) 0.7561(3) 0.0247(13) Uani 1 1 d . . . . .
C62 C 0.0884(5) -0.0334(7) 0.8894(2) 0.0256(13) Uani 1 1 d . . . . .
H62 H 0.165690 -0.014399 0.886864 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4085(4) 0.8012(8) 0.7114(2) 0.0248(13) Uani 1 1 d . . . . .
C6 C 0.3798(5) 1.0037(7) 0.5652(2) 0.0218(12) Uani 1 1 d . . . . .
C47 C 0.0112(5) -0.1912(9) 0.6922(3) 0.0315(15) Uani 1 1 d . . . . .
H47 H -0.015227 -0.296959 0.689565 0.038 Uiso 1 1 calc R U . . .
C43 C 0.1311(5) 0.2795(8) 0.7035(3) 0.0251(14) Uani 1 1 d . . . . .
C31 C 0.6676(5) 0.5518(8) 0.8670(3) 0.0288(14) Uani 1 1 d . . . . .
C1 C 0.2942(5) 1.2950(9) 0.3173(2) 0.0335(16) Uani 1 1 d . . . . .
H1A H 0.291481 1.202433 0.292382 0.050 Uiso 1 1 calc R U . . .
H1B H 0.345315 1.373682 0.302677 0.050 Uiso 1 1 calc R U . . .
H1C H 0.219841 1.341216 0.318778 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4489(5) 0.6454(8) 0.7086(2) 0.0246(13) Uani 1 1 d . . . . .
C24 C 0.4112(5) 0.8818(7) 0.7636(3) 0.0228(12) Uani 1 1 d . . . . .
C42 C 0.1688(5) 0.3566(9) 0.6519(3) 0.0349(17) Uani 1 1 d . . . . .
H42 H 0.245533 0.349895 0.644756 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5331(5) 0.4094(8) 0.7539(3) 0.0255(13) Uani 1 1 d . . . . .
H16 H 0.562363 0.356793 0.786599 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4619(5) 0.8929(8) 0.8651(3) 0.0273(13) Uani 1 1 d . . . . .
H20 H 0.492236 0.843989 0.898343 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4589(5) 0.8062(8) 0.8131(2) 0.0225(12) Uani 1 1 d . . . . .
C23 C 0.3692(5) 1.0378(8) 0.7692(3) 0.0318(15) Uani 1 1 d . . . . .
H23 H 0.336681 1.089332 0.736972 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4853(5) 0.4082(9) 0.6549(3) 0.0338(16) Uani 1 1 d . . . . .
H14 H 0.482843 0.353467 0.619928 0.041 Uiso 1 1 calc R U . . .
C44 C 0.0906(5) 0.1234(8) 0.6994(2) 0.0241(13) Uani 1 1 d . . . . .
C46 C 0.0453(5) -0.1102(9) 0.6430(3) 0.0341(16) Uani 1 1 d . . . . .
H46 H 0.041069 -0.161866 0.607459 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4211(5) 0.9498(8) 0.6213(2) 0.0241(13) Uani 1 1 d . . . . .
H9 H 0.496970 0.969218 0.631286 0.029 Uiso 1 1 calc R U . . .
C48 C 0.0168(5) -0.1162(8) 0.7428(3) 0.0283(14) Uani 1 1 d . . . . .
H48 H -0.004965 -0.171350 0.775363 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4471(5) 0.5584(9) 0.6571(3) 0.0302(15) Uani 1 1 d . . . . .
H13 H 0.418402 0.607288 0.623569 0.036 Uiso 1 1 calc R U . . .
C54 C 0.1876(6) 0.5858(9) 0.8133(3) 0.0364(16) Uani 1 1 d . . . . .
H54 H 0.216442 0.690265 0.816209 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5287(5) 0.3315(9) 0.7039(3) 0.0318(15) Uani 1 1 d . . . . .
H15 H 0.554836 0.225637 0.701883 0.038 Uiso 1 1 calc R U . . .
C45 C 0.0837(5) 0.0405(9) 0.6471(3) 0.0314(15) Uani 1 1 d . . . . .
H45 H 0.106700 0.092343 0.614134 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2787(5) 0.9495(8) 0.5405(3) 0.0254(13) Uani 1 1 d . . . . .
H5 H 0.234388 0.876852 0.560210 0.031 Uiso 1 1 calc R U . . .
C60 C -0.0599(6) -0.1615(8) 0.9355(3) 0.0305(15) Uani 1 1 d . . . . .
H60 H -0.085281 -0.228789 0.964296 0.037 Uiso 1 1 calc R U . . .
C59 C -0.1348(5) -0.0935(8) 0.8965(3) 0.0301(14) Uani 1 1 d . . . . .
H59 H -0.211621 -0.116412 0.898414 0.036 Uiso 1 1 calc R U . . .
C53 C 0.1491(6) 0.5076(9) 0.8620(3) 0.0341(15) Uani 1 1 d . . . . .
H53 H 0.153592 0.559274 0.897582 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3744(5) 1.1157(9) 0.8194(3) 0.0360(16) Uani 1 1 d . . . . .
H22 H 0.345281 1.219846 0.821782 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1677(5) 0.7931(9) 0.3124(2) 0.0315(15) Uani 1 1 d . . . . .
H33A H 0.178803 0.700335 0.288545 0.047 Uiso 1 1 calc R U . . .
H33B H 0.235334 0.857454 0.314134 0.047 Uiso 1 1 calc R U . . .
H33C H 0.105770 0.856251 0.296505 0.047 Uiso 1 1 calc R U . . .
C55 C 0.1829(5) 0.5097(8) 0.7624(3) 0.0291(14) Uani 1 1 d . . . . .
H55 H 0.209975 0.562020 0.730419 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3615(5) 0.8766(9) 0.6591(3) 0.0354(17) Uani 1 1 d . . . . .
H10 H 0.283426 0.872069 0.652218 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4840(6) 0.5178(9) 0.9031(2) 0.0335(16) Uani 1 1 d . . . . .
H26 H 0.406220 0.535277 0.899764 0.040 Uiso 1 1 calc R U . . .
C32 C 0.8375(6) 0.5417(9) 0.8195(3) 0.0371(16) Uani 1 1 d . . . . .
H32A H 0.865690 0.568288 0.782604 0.056 Uiso 1 1 calc R U . . .
H32B H 0.835067 0.426391 0.823767 0.056 Uiso 1 1 calc R U . . .
H32C H 0.886600 0.586974 0.849242 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4227(6) 1.0424(9) 0.8680(3) 0.0351(15) Uani 1 1 d . . . . .
H21 H 0.427642 1.098230 0.902761 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5295(6) 0.4378(10) 0.9505(3) 0.0390(17) Uani 1 1 d . . . . .
C52 C 0.1062(5) 0.3602(8) 0.8576(3) 0.0276(14) Uani 1 1 d . . . . .
H52 H 0.080105 0.310606 0.890422 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7119(6) 0.4774(9) 0.9156(3) 0.0368(17) Uani 1 1 d . . . . .
H30 H 0.790015 0.464062 0.920266 0.044 Uiso 1 1 calc R U . . .
C63 C -0.2832(5) 0.0466(10) 0.8176(3) 0.0392(17) Uani 1 1 d . . . . .
H63A H -0.323816 0.104092 0.787412 0.059 Uiso 1 1 calc R U . . .
H63B H -0.309667 0.080285 0.854156 0.059 Uiso 1 1 calc R U . . .
H63C H -0.295678 -0.067346 0.812859 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6446(7) 0.4232(11) 0.9568(3) 0.0441(19) Uani 1 1 d . . . . .
H29 H 0.676800 0.375351 0.989782 0.053 Uiso 1 1 calc R U . . .
C64 C 0.1022(8) -0.2969(10) 1.0103(3) 0.046(2) Uani 1 1 d . . . . .
H64A H 0.068385 -0.390844 0.992500 0.069 Uiso 1 1 calc R U . . .
H64B H 0.048386 -0.245859 1.034208 0.069 Uiso 1 1 calc R U . . .
H64C H 0.167759 -0.328359 1.033435 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3513(8) 0.3898(17) 0.9873(4) 0.078(4) Uani 1 1 d . . . . .
H28A H 0.324407 0.339429 0.952182 0.117 Uiso 1 1 calc R U . . .
H28B H 0.330818 0.502011 0.986729 0.117 Uiso 1 1 calc R U . . .
H28C H 0.317867 0.337705 1.019312 0.117 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
O6 C34 1.315(7) . ?
O6 C33 1.450(7) . ?
O7 C58 1.360(7) . ?
O7 C63 1.431(8) . ?
O2 C2 1.345(7) . ?
O2 C1 1.442(7) . ?
O4 C31 1.363(8) . ?
O4 C32 1.430(8) . ?
O5 C34 1.227(7) . ?
O1 C2 1.213(7) . ?
O8 C61 1.377(8) . ?
O8 C64 1.410(8) . ?
O3 C27 1.370(9) . ?
O3 C28 1.429(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(8) . ?
C7 C6 1.391(8) . ?
C18 C25 1.493(8) . ?
C18 C17 1.413(8) . ?
C18 C19 1.394(9) . ?
C58 C57 1.416(8) . ?
C58 C59 1.391(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.395(8) . ?
C36 C37 1.393(8) . ?
C40 C34 1.487(8) . ?
C40 C35 1.373(8) . ?
C40 C39 1.389(8) . ?
C50 C57 1.499(8) . ?
C50 C51 1.398(8) . ?
C50 C49 1.400(8) . ?
C25 C31 1.420(9) . ?
C25 C26 1.391(9) . ?
C35 H35 0.9500 . ?
C8 H8 0.9500 . ?
C8 C3 1.386(8) . ?
C3 C2 1.487(8) . ?
C3 C4 1.388(8) . ?
C57 C62 1.380(8) . ?
C17 C12 1.438(8) . ?
C17 C16 1.434(9) . ?
C51 C56 1.451(8) . ?
C51 C52 1.422(8) . ?
C37 C38 1.390(8) . ?
C37 C41 1.474(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(8) . ?
C61 C62 1.380(8) . ?
C61 C60 1.390(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.397(8) . ?
C38 H38 0.9500 . ?
C49 C44 1.423(8) . ?
C49 C48 1.436(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.318(8) . ?
C56 C43 1.401(9) . ?
C56 C55 1.420(9) . ?
C62 H62 0.9500 . ?
C11 C12 1.406(9) . ?
C11 C24 1.414(9) . ?
C11 C10 1.487(8) . ?
C6 C9 1.476(8) . ?
C6 C5 1.407(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.431(10) . ?
C47 C48 1.357(9) . ?
C43 C42 1.476(8) . ?
C43 C44 1.408(9) . ?
C31 C30 1.400(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C12 C13 1.425(9) . ?
C24 C19 1.438(8) . ?
C24 C23 1.421(9) . ?
C42 H42 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.356(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.436(9) . ?
C20 C21 1.351(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.362(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.352(10) . ?
C14 C15 1.414(9) . ?
C44 C45 1.424(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.357(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.325(9) . ?
C48 H48 0.9500 . ?
C13 H13 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.428(10) . ?
C54 C55 1.369(10) . ?
C15 H15 0.9500 . ?
C45 H45 0.9500 . ?
C5 H5 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.391(9) . ?
C59 H59 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.351(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.415(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C55 H55 0.9500 . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.404(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21 0.9500 . ?
C27 C29 1.396(11) . ?
C52 H52 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.376(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C29 H29 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
C34 O6 C33 116.7(5) . . ?
C58 O7 C63 116.5(5) . . ?
C2 O2 C1 115.4(5) . . ?
C31 O4 C32 117.0(5) . . ?
C61 O8 C64 118.4(6) . . ?
C27 O3 C28 117.2(6) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(5) . . ?
C17 C18 C25 118.5(6) . . ?
C19 C18 C25 121.2(5) . . ?
C19 C18 C17 120.3(5) . . ?
O7 C58 C57 115.9(5) . . ?
O7 C58 C59 124.9(6) . . ?
C59 C58 C57 119.2(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C35 C40 C34 122.5(5) . . ?
C35 C40 C39 119.6(5) . . ?
C39 C40 C34 117.9(5) . . ?
C51 C50 C57 120.7(5) . . ?
C51 C50 C49 120.9(5) . . ?
C49 C50 C57 118.4(5) . . ?
O6 C34 C40 114.3(5) . . ?
O5 C34 O6 123.0(5) . . ?
O5 C34 C40 122.8(5) . . ?
C31 C25 C18 120.6(6) . . ?
C26 C25 C18 120.1(5) . . ?
C26 C25 C31 119.3(6) . . ?
C36 C35 H35 119.8 . . ?
C40 C35 C36 120.5(6) . . ?
C40 C35 H35 119.8 . . ?
C7 C8 H8 120.3 . . ?
C3 C8 C7 119.4(5) . . ?
C3 C8 H8 120.3 . . ?
C8 C3 C2 123.6(5) . . ?
C8 C3 C4 119.5(5) . . ?
C4 C3 C2 116.9(5) . . ?
C58 C57 C50 120.0(5) . . ?
C62 C57 C58 118.4(6) . . ?
C62 C57 C50 121.2(5) . . ?
O2 C2 C3 112.7(5) . . ?
O1 C2 O2 123.0(5) . . ?
O1 C2 C3 124.2(5) . . ?
C18 C17 C12 119.7(6) . . ?
C18 C17 C16 122.1(5) . . ?
C16 C17 C12 118.2(5) . . ?
C50 C51 C56 118.6(5) . . ?
C50 C51 C52 123.5(5) . . ?
C52 C51 C56 117.9(6) . . ?
C36 C37 C41 119.6(5) . . ?
C38 C37 C36 118.6(5) . . ?
C38 C37 C41 121.7(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.4 . . ?
O8 C61 C62 116.3(6) . . ?
O8 C61 C60 124.0(6) . . ?
C62 C61 C60 119.7(6) . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(6) . . ?
C38 C39 H39 119.9 . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C50 C49 C44 120.3(6) . . ?
C50 C49 C48 121.3(5) . . ?
C44 C49 C48 118.4(6) . . ?
C37 C41 H41 116.7 . . ?
C42 C41 C37 126.7(6) . . ?
C42 C41 H41 116.7 . . ?
C43 C56 C51 120.5(6) . . ?
C43 C56 C55 121.5(6) . . ?
C55 C56 C51 118.0(6) . . ?
C57 C62 C61 122.2(6) . . ?
C57 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C12 C11 C24 119.8(5) . . ?
C12 C11 C10 118.8(6) . . ?
C24 C11 C10 121.3(6) . . ?
C7 C6 C9 119.9(5) . . ?
C7 C6 C5 118.1(5) . . ?
C5 C6 C9 121.9(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C48 C47 C46 119.7(7) . . ?
C56 C43 C42 122.0(6) . . ?
C56 C43 C44 119.7(5) . . ?
C44 C43 C42 118.3(6) . . ?
O4 C31 C25 116.3(5) . . ?
O4 C31 C30 124.9(6) . . ?
C30 C31 C25 118.7(6) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C12 C17 120.1(5) . . ?
C11 C12 C13 122.0(6) . . ?
C13 C12 C17 117.8(6) . . ?
C11 C24 C19 119.9(6) . . ?
C11 C24 C23 122.3(6) . . ?
C23 C24 C19 117.9(6) . . ?
C41 C42 C43 125.3(5) . . ?
C41 C42 H42 117.3 . . ?
C43 C42 H42 117.3 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.2 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.7(6) . . ?
C18 C19 C24 120.2(5) . . ?
C18 C19 C20 121.6(5) . . ?
C20 C19 C24 118.2(6) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 C24 121.8(6) . . ?
C22 C23 H23 119.1 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C49 C44 C45 118.2(6) . . ?
C43 C44 C49 119.9(5) . . ?
C43 C44 C45 121.9(6) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 119.9(6) . . ?
C45 C46 H46 120.0 . . ?
C6 C9 H9 117.1 . . ?
C10 C9 C6 125.7(6) . . ?
C10 C9 H9 117.1 . . ?
C49 C48 H48 119.2 . . ?
C47 C48 C49 121.7(6) . . ?
C47 C48 H48 119.2 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(6) . . ?
C14 C13 H13 119.2 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C55 C54 C53 119.7(7) . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C44 C45 H45 118.9 . . ?
C46 C45 C44 122.1(6) . . ?
C46 C45 H45 118.9 . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C61 C60 H60 120.4 . . ?
C61 C60 C59 119.1(6) . . ?
C59 C60 H60 120.4 . . ?
C58 C59 C60 121.3(6) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0(7) . . ?
C52 C53 H53 120.0 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C56 C55 H55 119.0 . . ?
C54 C55 C56 121.9(6) . . ?
C54 C55 H55 119.0 . . ?
C11 C10 H10 117.7 . . ?
C9 C10 C11 124.6(6) . . ?
C9 C10 H10 117.7 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(6) . . ?
C27 C26 H26 119.4 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 C22 120.0(7) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
O3 C27 C26 125.0(7) . . ?
O3 C27 C29 116.2(6) . . ?
C29 C27 C26 118.7(7) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.4(6) . . ?
C53 C52 H52 118.8 . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.3(7) . . ?
C29 C30 H30 119.3 . . ?
O7 C63 H63A 109.5 . . ?
O7 C63 H63B 109.5 . . ?
O7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C27 C29 H29 119.7 . . ?
C30 C29 C27 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
O8 C64 H64A 109.5 . . ?
O8 C64 H64B 109.5 . . ?
O8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
O7 C58 C57 C50 -8.0(9) . . . . ?
O7 C58 C57 C62 179.6(6) . . . . ?
O7 C58 C59 C60 -179.4(6) . . . . ?
O4 C31 C30 C29 -178.2(7) . . . . ?
O8 C61 C62 C57 -179.2(6) . . . . ?
O8 C61 C60 C59 179.7(6) . . . . ?
O3 C27 C29 C30 177.8(8) . . . . ?
C7 C8 C3 C2 178.4(6) . . . . ?
C7 C8 C3 C4 0.9(9) . . . . ?
C7 C6 C9 C10 168.2(7) . . . . ?
C7 C6 C5 C4 -2.9(9) . . . . ?
C18 C25 C31 O4 -2.0(9) . . . . ?
C18 C25 C31 C30 179.2(6) . . . . ?
C18 C25 C26 C27 178.2(7) . . . . ?
C18 C17 C12 C11 -1.0(8) . . . . ?
C18 C17 C12 C13 178.6(5) . . . . ?
C18 C17 C16 C15 -179.0(6) . . . . ?
C58 C57 C62 C61 0.3(9) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
C36 C37 C41 C42 -172.6(7) . . . . ?
C40 C39 C38 C37 -0.7(10) . . . . ?
C50 C57 C62 C61 -171.9(6) . . . . ?
C50 C51 C56 C43 2.6(8) . . . . ?
C50 C51 C56 C55 -178.7(5) . . . . ?
C50 C51 C52 C53 178.5(6) . . . . ?
C50 C49 C44 C43 1.8(8) . . . . ?
C50 C49 C44 C45 -178.1(5) . . . . ?
C50 C49 C48 C47 177.9(6) . . . . ?
C34 C40 C35 C36 -179.3(6) . . . . ?
C34 C40 C39 C38 179.4(6) . . . . ?
C25 C18 C17 C12 -178.3(5) . . . . ?
C25 C18 C17 C16 1.7(8) . . . . ?
C25 C18 C19 C24 179.5(5) . . . . ?
C25 C18 C19 C20 -0.9(9) . . . . ?
C25 C31 C30 C29 0.4(11) . . . . ?
C25 C26 C27 O3 -177.4(8) . . . . ?
C25 C26 C27 C29 4.6(12) . . . . ?
C35 C36 C37 C38 -0.9(9) . . . . ?
C35 C36 C37 C41 -177.9(5) . . . . ?
C35 C40 C34 O6 -5.9(9) . . . . ?
C35 C40 C34 O5 175.9(6) . . . . ?
C35 C40 C39 C38 0.6(9) . . . . ?
C8 C7 C6 C9 179.1(6) . . . . ?
C8 C7 C6 C5 2.7(9) . . . . ?
C8 C3 C2 O2 5.4(8) . . . . ?
C8 C3 C2 O1 -176.9(6) . . . . ?
C8 C3 C4 C5 -1.2(9) . . . . ?
C3 C4 C5 C6 2.2(10) . . . . ?
C57 C58 C59 C60 2.7(10) . . . . ?
C57 C50 C51 C56 179.4(5) . . . . ?
C57 C50 C51 C52 0.7(9) . . . . ?
C57 C50 C49 C44 178.4(5) . . . . ?
C57 C50 C49 C48 -1.5(8) . . . . ?
C2 C3 C4 C5 -178.8(6) . . . . ?
C17 C18 C25 C31 74.5(8) . . . . ?
C17 C18 C25 C26 -106.4(7) . . . . ?
C17 C18 C19 C24 -0.5(8) . . . . ?
C17 C18 C19 C20 179.0(6) . . . . ?
C17 C12 C13 C14 1.0(9) . . . . ?
C17 C16 C15 C14 -0.1(10) . . . . ?
C51 C50 C57 C58 109.3(7) . . . . ?
C51 C50 C57 C62 -78.6(8) . . . . ?
C51 C50 C49 C44 -2.9(8) . . . . ?
C51 C50 C49 C48 177.2(5) . . . . ?
C51 C56 C43 C42 178.7(5) . . . . ?
C51 C56 C43 C44 -3.7(8) . . . . ?
C51 C56 C55 C54 -0.6(9) . . . . ?
C37 C36 C35 C40 0.8(9) . . . . ?
C37 C41 C42 C43 -171.8(7) . . . . ?
C4 C3 C2 O2 -177.1(5) . . . . ?
C4 C3 C2 O1 0.7(9) . . . . ?
C61 C60 C59 C58 -1.1(10) . . . . ?
C39 C40 C34 O6 175.5(6) . . . . ?
C39 C40 C34 O5 -2.8(9) . . . . ?
C39 C40 C35 C36 -0.7(9) . . . . ?
C38 C37 C41 C42 10.5(11) . . . . ?
C49 C50 C57 C58 -72.0(8) . . . . ?
C49 C50 C57 C62 100.1(7) . . . . ?
C49 C50 C51 C56 0.7(8) . . . . ?
C49 C50 C51 C52 -177.9(5) . . . . ?
C49 C44 C45 C46 -0.5(9) . . . . ?
C41 C37 C38 C39 177.8(6) . . . . ?
C56 C51 C52 C53 -0.2(9) . . . . ?
C56 C43 C42 C41 -96.2(9) . . . . ?
C56 C43 C44 C49 1.5(8) . . . . ?
C56 C43 C44 C45 -178.6(5) . . . . ?
C62 C61 C60 C59 -0.9(10) . . . . ?
C11 C12 C13 C14 -179.4(6) . . . . ?
C11 C24 C19 C18 -1.5(8) . . . . ?
C11 C24 C19 C20 178.9(5) . . . . ?
C11 C24 C23 C22 -178.5(6) . . . . ?
C6 C7 C8 C3 -1.7(9) . . . . ?
C6 C9 C10 C11 169.9(6) . . . . ?
C47 C46 C45 C44 -0.6(10) . . . . ?
C43 C56 C55 C54 178.2(6) . . . . ?
C43 C44 C45 C46 179.6(6) . . . . ?
C31 C25 C26 C27 -2.7(11) . . . . ?
C31 C30 C29 C27 1.5(13) . . . . ?
C1 O2 C2 O1 -0.7(9) . . . . ?
C1 O2 C2 C3 177.1(5) . . . . ?
C12 C17 C16 C15 1.0(9) . . . . ?
C12 C11 C24 C19 2.3(8) . . . . ?
C12 C11 C24 C23 -178.5(5) . . . . ?
C12 C11 C10 C9 -84.6(9) . . . . ?
C24 C11 C12 C17 -1.1(8) . . . . ?
C24 C11 C12 C13 179.4(5) . . . . ?
C24 C11 C10 C9 96.6(9) . . . . ?
C24 C23 C22 C21 0.3(10) . . . . ?
C42 C43 C44 C49 179.2(5) . . . . ?
C42 C43 C44 C45 -1.0(8) . . . . ?
C16 C17 C12 C11 179.0(5) . . . . ?
C16 C17 C12 C13 -1.4(8) . . . . ?
C19 C18 C25 C31 -105.5(7) . . . . ?
C19 C18 C25 C26 73.5(9) . . . . ?
C19 C18 C17 C12 1.8(8) . . . . ?
C19 C18 C17 C16 -178.2(5) . . . . ?
C19 C24 C23 C22 0.6(9) . . . . ?
C19 C20 C21 C22 1.8(10) . . . . ?
C23 C24 C19 C18 179.3(5) . . . . ?
C23 C24 C19 C20 -0.3(8) . . . . ?
C23 C22 C21 C20 -1.5(10) . . . . ?
C44 C49 C48 C47 -2.0(9) . . . . ?
C44 C43 C42 C41 86.2(9) . . . . ?
C46 C47 C48 C49 0.9(10) . . . . ?
C9 C6 C5 C4 -179.3(6) . . . . ?
C48 C49 C44 C43 -178.3(5) . . . . ?
C48 C49 C44 C45 1.8(8) . . . . ?
C48 C47 C46 C45 0.4(10) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C54 C53 C52 C51 0.8(10) . . . . ?
C15 C14 C13 C12 -0.1(10) . . . . ?
C5 C6 C9 C10 -15.5(10) . . . . ?
C60 C61 C62 C57 1.3(10) . . . . ?
C59 C58 C57 C50 170.1(6) . . . . ?
C59 C58 C57 C62 -2.3(9) . . . . ?
C53 C54 C55 C56 1.1(10) . . . . ?
C33 O6 C34 O5 1.4(9) . . . . ?
C33 O6 C34 C40 -176.8(5) . . . . ?
C55 C56 C43 C42 0.0(9) . . . . ?
C55 C56 C43 C44 177.6(5) . . . . ?
C55 C54 C53 C52 -1.2(10) . . . . ?
C10 C11 C12 C17 -179.8(5) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C10 C11 C24 C19 -178.9(5) . . . . ?
C10 C11 C24 C23 0.2(8) . . . . ?
C26 C25 C31 O4 179.0(6) . . . . ?
C26 C25 C31 C30 0.2(10) . . . . ?
C26 C27 C29 C30 -4.0(13) . . . . ?
C32 O4 C31 C25 -159.7(6) . . . . ?
C32 O4 C31 C30 19.0(10) . . . . ?
C21 C20 C19 C18 179.5(6) . . . . ?
C21 C20 C19 C24 -0.9(9) . . . . ?
C52 C51 C56 C43 -178.7(5) . . . . ?
C52 C51 C56 C55 0.1(8) . . . . ?
C63 O7 C58 C57 177.4(6) . . . . ?
C63 O7 C58 C59 -0.6(9) . . . . ?
C64 O8 C61 C62 -176.1(6) . . . . ?
C64 O8 C61 C60 3.4(10) . . . . ?
C28 O3 C27 C26 1.7(14) . . . . ?
C28 O3 C27 C29 179.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.651
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.637(5)
2 0.363(5)

####################################################################### 
# 
# 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_exp_1001-sgy-1
_database_code_depnum_ccdc_archive 'CCDC 2209731'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H24 O4'
_chemical_formula_sum            'C31 H24 O4'
_chemical_formula_weight         460.50
_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 0.0181 0.0091 '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 0.0492 0.0322 '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                   15.2306(2)
_cell_length_b                   33.5647(5)
_cell_length_c                   9.16660(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.3160(10)
_cell_angle_gamma                90
_cell_volume                     4678.22(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12169
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.7220
_cell_measurement_theta_min      4.8840
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1936
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.730
_diffrn_reflns_theta_min         3.923
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -25.00   0.50    6.15    --    0.00 -77.00-180.00   94
  2  ω    -30.00  86.00   0.50    6.15    --    0.00  77.00 -90.00  232
  3  ω    -79.00 -54.00   0.50    6.15    --    0.00 -82.00 -60.00   50
  4  ω    -19.00  25.00   0.50    6.15    --    0.00 -77.00-180.00   88
  5  ω    -11.00  14.00   0.50    6.15    --    0.00 -82.00 -60.00   50
  6  ω     91.00 126.00   0.50   24.58    --  107.20 -82.00-180.00   70
  7  ω     18.00  74.00   0.50   24.58    --  107.20 -82.00-180.00  112
  8  ω     89.00 162.00   0.50   24.58    --  107.20  61.00 -60.00  146
  9  ω     83.00 192.00   0.50   24.58    --  107.20  61.00  60.00  218
 10  ω     44.00 107.00   0.50   24.58    --  107.20 -82.00-120.00  126
 11  ω     98.00 123.00   0.50   24.58    --  107.20  30.00 120.00   50
 12  ω    156.00 182.00   0.50   24.58    --  107.20  30.00 120.00   52
 13  ω     63.00 123.00   0.50   24.58    --  107.20 -82.00 120.00  120
 14  ω     51.00 126.00   0.50   24.58    --  107.20 -61.00 -30.00  150
 15  ω     18.00 131.00   0.50   24.58    --  107.20 -82.00 150.00  226
 16  ω     96.00 191.00   0.50   24.58    --  107.20  45.00   0.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0600297000
_diffrn_orient_matrix_UB_12      0.0369268000
_diffrn_orient_matrix_UB_13      0.0120353000
_diffrn_orient_matrix_UB_21      -0.0804852000
_diffrn_orient_matrix_UB_22      0.0271585000
_diffrn_orient_matrix_UB_23      -0.0315139000
_diffrn_orient_matrix_UB_31      -0.0137501000
_diffrn_orient_matrix_UB_32      0.0024526000
_diffrn_orient_matrix_UB_33      0.1648684000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8151
_reflns_number_total             9936
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9936
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.037
_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)+(0.0649P)²+3.4801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O001-H001
 0.85 with sigma of 0.02
 O002-H002
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R), C00T(H00T),
 C00X(H00X), C00Z(H00Z), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01B(H01J),
 C01C(H01C), C01D(H01D), C01E(H01K), C01F(H01M), C01G(H01N), C01I(H01I),
 C01J(H01O), C01K(H01P), C01L(H01L), C01N(H01Q), C01O(H01R), C01P(H01S),
 C01Q(H01T), C01S(H01V), C01T(H01W), C01U(H01U)
3.b Idealised Me refined as rotating group:
 C01V(H01X,H01Y,H), C01W(H01A,H01B,H01E), C01X(H01Z,HA,HB), C01Y(H01F,H01G,H01H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.89881(10) 0.48769(5) 0.06427(17) 0.0345(3) Uani 1 1 d D . . . .
O002 O 0.51202(10) 0.49050(5) 0.81374(18) 0.0363(3) Uani 1 1 d D . . . .
O003 O 0.98335(10) 0.54219(5) 0.09639(17) 0.0359(3) Uani 1 1 d . . . . .
O004 O 0.60063(10) 0.47832(5) 1.01271(17) 0.0371(4) Uani 1 1 d . . . . .
O005 O 1.27863(10) 0.32621(5) 0.32828(17) 0.0386(4) Uani 1 1 d . . . . .
O006 O 1.14817(12) 0.31195(5) -0.24378(17) 0.0422(4) Uani 1 1 d . . . . .
O007 O 0.12757(11) 0.65288(6) 1.03068(18) 0.0443(4) Uani 1 1 d . . . . .
O008 O 0.44745(12) 0.71724(5) 0.8932(2) 0.0500(5) Uani 1 1 d . . . . .
C009 C 1.10078(12) 0.39106(6) 0.2782(2) 0.0247(4) Uani 1 1 d . . . . .
C00A C 0.38465(12) 0.64353(6) 0.6231(2) 0.0251(4) Uani 1 1 d . . . . .
C00B C 0.44278(12) 0.62334(6) 0.5295(2) 0.0249(4) Uani 1 1 d . . . . .
C00C C 1.05130(13) 0.32385(6) 0.3315(2) 0.0266(4) Uani 1 1 d . . . . .
C00D C 0.53385(12) 0.60128(6) 0.7423(2) 0.0257(4) Uani 1 1 d . . . . .
C00E C 0.40344(13) 0.64323(6) 0.7752(2) 0.0269(4) Uani 1 1 d . . . . .
C00F C 0.47752(13) 0.62275(6) 0.8356(2) 0.0266(4) Uani 1 1 d . . . . .
C00G C 0.72214(12) 0.57292(6) 0.3847(2) 0.0253(4) Uani 1 1 d . . . . .
C00H C 0.84612(13) 0.54050(6) 0.2049(2) 0.0266(4) Uani 1 1 d . . . . .
C00I C 0.91401(13) 0.52253(6) 0.1164(2) 0.0284(4) Uani 1 1 d . . . . .
C00J C 1.15828(13) 0.41777(6) 0.2082(2) 0.0274(4) Uani 1 1 d . . . . .
H00J H 1.199186 0.407356 0.143718 0.033 Uiso 1 1 calc R U . . .
C00K C 0.51642(12) 0.60227(6) 0.5894(2) 0.0255(4) Uani 1 1 d . . . . .
C00L C 0.76743(13) 0.52035(6) 0.2251(2) 0.0274(4) Uani 1 1 d . . . . .
H00L H 0.756156 0.495426 0.178556 0.033 Uiso 1 1 calc R U . . .
C00M C 0.70600(13) 0.53677(6) 0.3129(2) 0.0269(4) Uani 1 1 d . . . . .
H00M H 0.652045 0.523248 0.324375 0.032 Uiso 1 1 calc R U . . .
C00N C 0.42485(13) 0.62638(6) 0.3748(2) 0.0273(4) Uani 1 1 d . . . . .
H00N H 0.463637 0.614001 0.311159 0.033 Uiso 1 1 calc R U . . .
C00O C 1.03857(13) 0.40732(6) 0.3746(2) 0.0269(4) Uani 1 1 d . . . . .
C00P C 1.16506(13) 0.33339(6) 0.1455(2) 0.0278(4) Uani 1 1 d . . . . .
C00Q C 1.10524(12) 0.34971(6) 0.2552(2) 0.0251(4) Uani 1 1 d . . . . .
C00R C 0.31034(13) 0.66421(6) 0.5570(2) 0.0282(4) Uani 1 1 d . . . . .
H00R H 0.270569 0.677176 0.617523 0.034 Uiso 1 1 calc R U . . .
C00S C 0.98435(13) 0.38137(6) 0.4506(2) 0.0276(4) Uani 1 1 d . . . . .
C00T C 0.60619(13) 0.57963(6) 0.8099(2) 0.0283(4) Uani 1 1 d . . . . .
H00T H 0.642665 0.564344 0.750587 0.034 Uiso 1 1 calc R U . . .
C00U C 0.65319(13) 0.46363(6) 0.7808(2) 0.0284(4) Uani 1 1 d . . . . .
C00V C 0.58444(13) 0.47833(6) 0.8761(2) 0.0294(4) Uani 1 1 d . . . . .
C00W C 0.78369(13) 0.43492(6) 0.6046(2) 0.0286(4) Uani 1 1 d . . . . .
C00X C 0.57533(13) 0.58230(6) 0.4888(2) 0.0269(4) Uani 1 1 d . . . . .
H00X H 0.551009 0.562457 0.424570 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.99286(13) 0.33972(6) 0.4340(2) 0.0275(4) Uani 1 1 d . . . . .
C00Z C 0.64341(14) 0.46774(6) 0.6297(2) 0.0310(4) Uani 1 1 d . . . . .
H00Z H 0.592597 0.480341 0.586006 0.037 Uiso 1 1 calc R U . . .
C010 C 0.66094(13) 0.59077(6) 0.4839(2) 0.0271(4) Uani 1 1 d . . . . .
H010 H 0.684296 0.610171 0.550966 0.033 Uiso 1 1 calc R U . . .
C011 C 0.34420(13) 0.66508(6) 0.8725(2) 0.0282(4) Uani 1 1 d . . . . .
C012 C 0.49920(14) 0.62273(7) 0.9898(2) 0.0315(4) Uani 1 1 d . . . . .
H012 H 0.462972 0.636993 1.052696 0.038 Uiso 1 1 calc R U . . .
C013 C 0.35396(13) 0.64648(6) 0.3171(2) 0.0297(4) Uani 1 1 d . . . . .
H013 H 0.343229 0.647744 0.214037 0.036 Uiso 1 1 calc R U . . .
C014 C 0.26295(13) 0.64871(6) 0.9027(2) 0.0289(4) Uani 1 1 d . . . . .
H014 H 0.245691 0.623783 0.861205 0.035 Uiso 1 1 calc R U . . .
C015 C 0.80064(14) 0.59314(6) 0.3614(2) 0.0317(4) Uani 1 1 d . . . . .
H015 H 0.812224 0.617966 0.408419 0.038 Uiso 1 1 calc R U . . .
C016 C 0.70815(14) 0.45335(6) 0.5429(2) 0.0317(4) Uani 1 1 d . . . . .
H016 H 0.700934 0.456097 0.439754 0.038 Uiso 1 1 calc R U . . .
C017 C 0.91850(14) 0.39667(6) 0.5499(2) 0.0314(4) Uani 1 1 d . . . . .
H017 H 0.924964 0.389160 0.649876 0.038 Uiso 1 1 calc R U . . .
C018 C 0.72864(14) 0.44572(6) 0.8439(2) 0.0307(4) Uani 1 1 d . . . . .
H018 H 0.735939 0.443141 0.947104 0.037 Uiso 1 1 calc R U . . .
C019 C 0.62399(14) 0.58037(7) 0.9567(2) 0.0322(4) Uani 1 1 d . . . . .
H019 H 0.672642 0.565799 0.998523 0.039 Uiso 1 1 calc R U . . .
C01A C 1.25207(14) 0.32229(6) 0.1842(2) 0.0307(4) Uani 1 1 d . . . . .
C01B C 1.15567(14) 0.45771(6) 0.2320(2) 0.0319(4) Uani 1 1 d . . . . .
H01J H 1.195128 0.474825 0.185553 0.038 Uiso 1 1 calc R U . . .
C01C C 0.29564(13) 0.66565(6) 0.4099(2) 0.0307(4) Uani 1 1 d . . . . .
H01C H 0.245929 0.679596 0.368639 0.037 Uiso 1 1 calc R U . . .
C01D C 0.86145(13) 0.57746(7) 0.2708(2) 0.0319(4) Uani 1 1 d . . . . .
H01D H 0.913553 0.591853 0.253597 0.038 Uiso 1 1 calc R U . . .
C01E C 1.13464(15) 0.32980(6) 0.0004(2) 0.0314(4) Uani 1 1 d . . . . .
H01K H 1.075964 0.337500 -0.027038 0.038 Uiso 1 1 calc R U . . .
C01F C 1.03749(14) 0.44962(6) 0.3942(2) 0.0322(4) Uani 1 1 d . . . . .
H01M H 0.996308 0.461015 0.456026 0.039 Uiso 1 1 calc R U . . .
C01G C 1.05294(14) 0.28169(6) 0.3099(2) 0.0325(4) Uani 1 1 d . . . . .
H01N H 1.089475 0.270852 0.239236 0.039 Uiso 1 1 calc R U . . .
C01H C 1.18783(15) 0.31520(6) -0.1062(2) 0.0337(5) Uani 1 1 d . . . . .
C01I C 0.57042(14) 0.60277(7) 1.0479(2) 0.0332(5) Uani 1 1 d . . . . .
H01I H 0.584418 0.603813 1.150208 0.040 Uiso 1 1 calc R U . . .
C01J C 0.85107(14) 0.42013(6) 0.5090(2) 0.0314(4) Uani 1 1 d . . . . .
H01O H 0.845915 0.428046 0.409331 0.038 Uiso 1 1 calc R U . . .
C01K C 0.79308(14) 0.43166(6) 0.7565(2) 0.0322(4) Uani 1 1 d . . . . .
H01P H 0.844452 0.419614 0.800563 0.039 Uiso 1 1 calc R U . . .
C01L C 0.23270(15) 0.70489(7) 1.0531(2) 0.0372(5) Uani 1 1 d . . . . .
H01L H 0.194978 0.718406 1.115656 0.045 Uiso 1 1 calc R U . . .
C01M C 0.20708(14) 0.66851(7) 0.9930(2) 0.0322(4) Uani 1 1 d . . . . .
C01N C 0.94364(14) 0.31224(7) 0.5156(2) 0.0341(5) Uani 1 1 d . . . . .
H01Q H 0.905863 0.322150 0.586107 0.041 Uiso 1 1 calc R U . . .
C01O C 0.94946(15) 0.27225(7) 0.4949(2) 0.0366(5) Uani 1 1 d . . . . .
H01R H 0.917091 0.254629 0.552557 0.044 Uiso 1 1 calc R U . . .
C01P C 1.09383(15) 0.47392(6) 0.3266(3) 0.0351(5) Uani 1 1 d . . . . .
H01S H 1.091955 0.501872 0.342448 0.042 Uiso 1 1 calc R U . . .
C01Q C 1.30609(15) 0.30878(7) 0.0766(3) 0.0363(5) Uani 1 1 d . . . . .
H01T H 1.365471 0.301868 0.102313 0.044 Uiso 1 1 calc R U . . .
C01R C 0.36848(14) 0.70200(7) 0.9312(2) 0.0348(5) Uani 1 1 d . . . . .
C01S C 1.00337(15) 0.25675(7) 0.3881(3) 0.0365(5) Uani 1 1 d . . . . .
H01V H 1.004992 0.228856 0.371032 0.044 Uiso 1 1 calc R U . . .
C01T C 1.27392(15) 0.30538(7) -0.0669(2) 0.0371(5) Uani 1 1 d . . . . .
H01W H 1.311403 0.296203 -0.139081 0.044 Uiso 1 1 calc R U . . .
C01U C 0.31260(16) 0.72171(7) 1.0231(3) 0.0396(5) Uani 1 1 d . . . . .
H01U H 0.329486 0.746645 1.064946 0.048 Uiso 1 1 calc R U . . .
C01V C 1.36121(16) 0.30852(7) 0.3723(3) 0.0407(5) Uani 1 1 d . . . . .
H01X H 1.407746 0.320752 0.317901 0.061 Uiso 1 1 calc R U . . .
H01Y H 1.358921 0.279865 0.352018 0.061 Uiso 1 1 calc R U . . .
H H 1.373645 0.312820 0.477215 0.061 Uiso 1 1 calc R U . . .
C01W C 0.09311(16) 0.62069(8) 0.9435(3) 0.0436(6) Uani 1 1 d . . . . .
H01A H 0.086917 0.629018 0.840973 0.065 Uiso 1 1 calc R U . . .
H01B H 0.035440 0.613022 0.976587 0.065 Uiso 1 1 calc R U . . .
H01E H 0.133277 0.597913 0.953101 0.065 Uiso 1 1 calc R U . . .
C01X C 1.2001(2) 0.29609(8) -0.3538(3) 0.0490(6) Uani 1 1 d . . . . .
H01Z H 1.164276 0.294025 -0.445861 0.074 Uiso 1 1 calc R U . . .
HA H 1.221425 0.269585 -0.324244 0.074 Uiso 1 1 calc R U . . .
HB H 1.250259 0.313702 -0.367265 0.074 Uiso 1 1 calc R U . . .
C01Y C 0.4711(2) 0.75580(10) 0.9435(5) 0.0769(11) Uani 1 1 d . . . . .
H01F H 0.428105 0.775195 0.903403 0.115 Uiso 1 1 calc R U . . .
H01G H 0.529585 0.762558 0.911512 0.115 Uiso 1 1 calc R U . . .
H01H H 0.472110 0.756384 1.050484 0.115 Uiso 1 1 calc R U . . .
H001 H 0.938(3) 0.4770(15) 0.012(5) 0.14(2) Uiso 1 1 d D . . . .
H002 H 0.478(3) 0.5003(16) 0.877(5) 0.15(2) Uiso 1 1 d 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 C00I 1.279(3) . ?
O001 H001 0.87(2) . ?
O002 C00V 1.280(3) . ?
O002 H002 0.86(2) . ?
O003 C00I 1.268(2) . ?
O004 C00V 1.262(3) . ?
O005 C01A 1.365(3) . ?
O005 C01V 1.428(3) . ?
O006 C01H 1.371(3) . ?
O006 C01X 1.421(3) . ?
O007 C01M 1.382(3) . ?
O007 C01W 1.426(3) . ?
O008 C01R 1.370(3) . ?
O008 C01Y 1.414(3) . ?
C009 C00J 1.431(3) . ?
C009 C00O 1.440(3) . ?
C009 C00Q 1.406(3) . ?
C00A C00B 1.438(3) . ?
C00A C00E 1.407(3) . ?
C00A C00R 1.432(3) . ?
C00B C00K 1.410(3) . ?
C00B C00N 1.431(3) . ?
C00C C00Q 1.408(3) . ?
C00C C00Y 1.434(3) . ?
C00C C01G 1.430(3) . ?
C00D C00F 1.440(3) . ?
C00D C00K 1.411(3) . ?
C00D C00T 1.431(3) . ?
C00E C00F 1.407(3) . ?
C00E C011 1.497(3) . ?
C00F C012 1.433(3) . ?
C00G C00M 1.396(3) . ?
C00G C010 1.467(3) . ?
C00G C015 1.402(3) . ?
C00H C00I 1.480(3) . ?
C00H C00L 1.398(3) . ?
C00H C01D 1.394(3) . ?
C00J H00J 0.9500 . ?
C00J C01B 1.359(3) . ?
C00K C00X 1.483(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.383(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C013 1.355(3) . ?
C00O C00S 1.411(3) . ?
C00O C01F 1.431(3) . ?
C00P C00Q 1.499(3) . ?
C00P C01A 1.402(3) . ?
C00P C01E 1.389(3) . ?
C00R H00R 0.9500 . ?
C00R C01C 1.355(3) . ?
C00S C00Y 1.413(3) . ?
C00S C017 1.485(3) . ?
C00T H00T 0.9500 . ?
C00T C019 1.357(3) . ?
C00U C00V 1.486(3) . ?
C00U C00Z 1.392(3) . ?
C00U C018 1.393(3) . ?
C00W C016 1.397(3) . ?
C00W C01J 1.474(3) . ?
C00W C01K 1.395(3) . ?
C00X H00X 0.9500 . ?
C00X C010 1.338(3) . ?
C00Y C01N 1.427(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.389(3) . ?
C010 H010 0.9500 . ?
C011 C014 1.396(3) . ?
C011 C01R 1.392(3) . ?
C012 H012 0.9500 . ?
C012 C01I 1.357(3) . ?
C013 H013 0.9500 . ?
C013 C01C 1.420(3) . ?
C014 H014 0.9500 . ?
C014 C01M 1.390(3) . ?
C015 H015 0.9500 . ?
C015 C01D 1.383(3) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01J 1.331(3) . ?
C018 H018 0.9500 . ?
C018 C01K 1.385(3) . ?
C019 H019 0.9500 . ?
C019 C01I 1.418(3) . ?
C01A C01Q 1.396(3) . ?
C01B H01J 0.9500 . ?
C01B C01P 1.424(3) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01K 0.9500 . ?
C01E C01H 1.394(3) . ?
C01F H01M 0.9500 . ?
C01F C01P 1.359(3) . ?
C01G H01N 0.9500 . ?
C01G C01S 1.359(3) . ?
C01H C01T 1.380(3) . ?
C01I H01I 0.9500 . ?
C01J H01O 0.9500 . ?
C01K H01P 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01M 1.386(3) . ?
C01L C01U 1.384(4) . ?
C01N H01Q 0.9500 . ?
C01N C01O 1.359(3) . ?
C01O H01R 0.9500 . ?
C01O C01S 1.413(3) . ?
C01P H01S 0.9500 . ?
C01Q H01T 0.9500 . ?
C01Q C01T 1.382(3) . ?
C01R C01U 1.398(3) . ?
C01S H01V 0.9500 . ?
C01T H01W 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01X 0.9800 . ?
C01V H01Y 0.9800 . ?
C01V H 0.9800 . ?
C01W H01A 0.9800 . ?
C01W H01B 0.9800 . ?
C01W H01E 0.9800 . ?
C01X H01Z 0.9800 . ?
C01X HA 0.9800 . ?
C01X HB 0.9800 . ?
C01Y H01F 0.9800 . ?
C01Y H01G 0.9800 . ?
C01Y H01H 0.9800 . ?

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
C00I O001 H001 118(4) . . ?
C00V O002 H002 111(4) . . ?
C01A O005 C01V 116.12(17) . . ?
C01H O006 C01X 116.71(19) . . ?
C01M O007 C01W 116.56(17) . . ?
C01R O008 C01Y 118.0(2) . . ?
C00J C009 C00O 118.63(17) . . ?
C00Q C009 C00J 121.02(18) . . ?
C00Q C009 C00O 120.34(18) . . ?
C00E C00A C00B 119.41(17) . . ?
C00E C00A C00R 122.20(17) . . ?
C00R C00A C00B 118.37(17) . . ?
C00K C00B C00A 120.46(17) . . ?
C00K C00B C00N 121.58(17) . . ?
C00N C00B C00A 117.94(17) . . ?
C00Q C00C C00Y 119.90(18) . . ?
C00Q C00C C01G 121.73(18) . . ?
C01G C00C C00Y 118.37(19) . . ?
C00K C00D C00F 119.60(17) . . ?
C00K C00D C00T 122.54(18) . . ?
C00T C00D C00F 117.85(17) . . ?
C00A C00E C00F 120.41(18) . . ?
C00A C00E C011 119.48(17) . . ?
C00F C00E C011 120.11(17) . . ?
C00E C00F C00D 120.15(18) . . ?
C00E C00F C012 121.50(18) . . ?
C012 C00F C00D 118.35(18) . . ?
C00M C00G C010 123.15(18) . . ?
C00M C00G C015 118.51(18) . . ?
C015 C00G C010 118.34(18) . . ?
C00L C00H C00I 120.45(18) . . ?
C01D C00H C00I 119.73(18) . . ?
C01D C00H C00L 119.81(18) . . ?
O001 C00I C00H 117.43(18) . . ?
O003 C00I O001 123.78(18) . . ?
O003 C00I C00H 118.79(18) . . ?
C009 C00J H00J 119.3 . . ?
C01B C00J C009 121.44(19) . . ?
C01B C00J H00J 119.3 . . ?
C00B C00K C00D 119.90(17) . . ?
C00B C00K C00X 118.71(17) . . ?
C00D C00K C00X 121.38(17) . . ?
C00H C00L H00L 120.1 . . ?
C00M C00L C00H 119.86(19) . . ?
C00M C00L H00L 120.1 . . ?
C00G C00M H00M 119.5 . . ?
C00L C00M C00G 120.96(18) . . ?
C00L C00M H00M 119.5 . . ?
C00B C00N H00N 119.2 . . ?
C013 C00N C00B 121.66(18) . . ?
C013 C00N H00N 119.2 . . ?
C00S C00O C009 119.57(18) . . ?
C00S C00O C01F 122.62(18) . . ?
C01F C00O C009 117.74(18) . . ?
C01A C00P C00Q 121.98(18) . . ?
C01E C00P C00Q 119.50(18) . . ?
C01E C00P C01A 118.50(18) . . ?
C009 C00Q C00C 119.96(18) . . ?
C009 C00Q C00P 119.84(17) . . ?
C00C C00Q C00P 120.16(17) . . ?
C00A C00R H00R 119.4 . . ?
C01C C00R C00A 121.27(18) . . ?
C01C C00R H00R 119.4 . . ?
C00O C00S C00Y 119.85(18) . . ?
C00O C00S C017 121.64(18) . . ?
C00Y C00S C017 118.50(18) . . ?
C00D C00T H00T 119.2 . . ?
C019 C00T C00D 121.65(19) . . ?
C019 C00T H00T 119.2 . . ?
C00Z C00U C00V 120.92(19) . . ?
C00Z C00U C018 119.63(18) . . ?
C018 C00U C00V 119.45(19) . . ?
O002 C00V C00U 117.49(18) . . ?
O004 C00V O002 123.88(19) . . ?
O004 C00V C00U 118.63(18) . . ?
C016 C00W C01J 119.58(19) . . ?
C01K C00W C016 118.26(18) . . ?
C01K C00W C01J 122.16(19) . . ?
C00K C00X H00X 118.3 . . ?
C010 C00X C00K 123.40(18) . . ?
C010 C00X H00X 118.3 . . ?
C00S C00Y C00C 120.14(18) . . ?
C00S C00Y C01N 121.94(19) . . ?
C01N C00Y C00C 117.92(19) . . ?
C00U C00Z H00Z 120.1 . . ?
C016 C00Z C00U 119.81(19) . . ?
C016 C00Z H00Z 120.1 . . ?
C00G C010 H010 116.9 . . ?
C00X C010 C00G 126.10(18) . . ?
C00X C010 H010 116.9 . . ?
C014 C011 C00E 119.81(18) . . ?
C01R C011 C00E 120.69(19) . . ?
C01R C011 C014 119.49(19) . . ?
C00F C012 H012 119.3 . . ?
C01I C012 C00F 121.38(19) . . ?
C01I C012 H012 119.3 . . ?
C00N C013 H013 119.9 . . ?
C00N C013 C01C 120.22(19) . . ?
C01C C013 H013 119.9 . . ?
C011 C014 H014 119.7 . . ?
C01M C014 C011 120.7(2) . . ?
C01M C014 H014 119.7 . . ?
C00G C015 H015 119.5 . . ?
C01D C015 C00G 120.93(19) . . ?
C01D C015 H015 119.5 . . ?
C00W C016 H016 119.4 . . ?
C00Z C016 C00W 121.1(2) . . ?
C00Z C016 H016 119.4 . . ?
C00S C017 H017 117.7 . . ?
C01J C017 C00S 124.7(2) . . ?
C01J C017 H017 117.7 . . ?
C00U C018 H018 119.9 . . ?
C01K C018 C00U 120.1(2) . . ?
C01K C018 H018 119.9 . . ?
C00T C019 H019 119.8 . . ?
C00T C019 C01I 120.39(19) . . ?
C01I C019 H019 119.8 . . ?
O005 C01A C00P 116.21(18) . . ?
O005 C01A C01Q 124.12(19) . . ?
C01Q C01A C00P 119.7(2) . . ?
C00J C01B H01J 120.0 . . ?
C00J C01B C01P 120.08(19) . . ?
C01P C01B H01J 120.0 . . ?
C00R C01C C013 120.51(19) . . ?
C00R C01C H01C 119.7 . . ?
C013 C01C H01C 119.7 . . ?
C00H C01D H01D 120.1 . . ?
C015 C01D C00H 119.84(19) . . ?
C015 C01D H01D 120.1 . . ?
C00P C01E H01K 119.1 . . ?
C00P C01E C01H 121.8(2) . . ?
C01H C01E H01K 119.1 . . ?
C00O C01F H01M 119.1 . . ?
C01P C01F C00O 121.75(19) . . ?
C01P C01F H01M 119.1 . . ?
C00C C01G H01N 119.3 . . ?
C01S C01G C00C 121.4(2) . . ?
C01S C01G H01N 119.3 . . ?
O006 C01H C01E 115.5(2) . . ?
O006 C01H C01T 125.7(2) . . ?
C01T C01H C01E 118.9(2) . . ?
C012 C01I C019 120.29(19) . . ?
C012 C01I H01I 119.9 . . ?
C019 C01I H01I 119.9 . . ?
C00W C01J H01O 117.1 . . ?
C017 C01J C00W 125.7(2) . . ?
C017 C01J H01O 117.1 . . ?
C00W C01K H01P 119.5 . . ?
C018 C01K C00W 121.0(2) . . ?
C018 C01K H01P 119.5 . . ?
C01M C01L H01L 119.6 . . ?
C01U C01L H01L 119.6 . . ?
C01U C01L C01M 120.7(2) . . ?
O007 C01M C014 122.9(2) . . ?
O007 C01M C01L 117.73(19) . . ?
C01L C01M C014 119.3(2) . . ?
C00Y C01N H01Q 119.2 . . ?
C01O C01N C00Y 121.6(2) . . ?
C01O C01N H01Q 119.2 . . ?
C01N C01O H01R 119.8 . . ?
C01N C01O C01S 120.4(2) . . ?
C01S C01O H01R 119.8 . . ?
C01B C01P H01S 119.8 . . ?
C01F C01P C01B 120.34(19) . . ?
C01F C01P H01S 119.8 . . ?
C01A C01Q H01T 119.7 . . ?
C01T C01Q C01A 120.5(2) . . ?
C01T C01Q H01T 119.7 . . ?
O008 C01R C011 116.84(19) . . ?
O008 C01R C01U 123.4(2) . . ?
C011 C01R C01U 119.8(2) . . ?
C01G C01S C01O 120.1(2) . . ?
C01G C01S H01V 119.9 . . ?
C01O C01S H01V 119.9 . . ?
C01H C01T C01Q 120.6(2) . . ?
C01H C01T H01W 119.7 . . ?
C01Q C01T H01W 119.7 . . ?
C01L C01U C01R 120.0(2) . . ?
C01L C01U H01U 120.0 . . ?
C01R C01U H01U 120.0 . . ?
O005 C01V H01X 109.5 . . ?
O005 C01V H01Y 109.5 . . ?
O005 C01V H 109.5 . . ?
H01X C01V H01Y 109.5 . . ?
H01X C01V H 109.5 . . ?
H01Y C01V H 109.5 . . ?
O007 C01W H01A 109.5 . . ?
O007 C01W H01B 109.5 . . ?
O007 C01W H01E 109.5 . . ?
H01A C01W H01B 109.5 . . ?
H01A C01W H01E 109.5 . . ?
H01B C01W H01E 109.5 . . ?
O006 C01X H01Z 109.5 . . ?
O006 C01X HA 109.5 . . ?
O006 C01X HB 109.5 . . ?
H01Z C01X HA 109.5 . . ?
H01Z C01X HB 109.5 . . ?
HA C01X HB 109.5 . . ?
O008 C01Y H01F 109.5 . . ?
O008 C01Y H01G 109.5 . . ?
O008 C01Y H01H 109.5 . . ?
H01F C01Y H01G 109.5 . . ?
H01F C01Y H01H 109.5 . . ?
H01G C01Y H01H 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
O005 C01A C01Q C01T 179.5(2) . . . . ?
O006 C01H C01T C01Q -178.0(2) . . . . ?
O008 C01R C01U C01L 178.2(2) . . . . ?
C009 C00J C01B C01P -1.0(3) . . . . ?
C009 C00O C00S C00Y 1.4(3) . . . . ?
C009 C00O C00S C017 -179.31(18) . . . . ?
C009 C00O C01F C01P -1.0(3) . . . . ?
C00A C00B C00K C00D -0.7(3) . . . . ?
C00A C00B C00K C00X -179.22(17) . . . . ?
C00A C00B C00N C013 -2.1(3) . . . . ?
C00A C00E C00F C00D -1.2(3) . . . . ?
C00A C00E C00F C012 178.58(19) . . . . ?
C00A C00E C011 C014 76.4(3) . . . . ?
C00A C00E C011 C01R -102.3(2) . . . . ?
C00A C00R C01C C013 0.1(3) . . . . ?
C00B C00A C00E C00F -1.2(3) . . . . ?
C00B C00A C00E C011 178.51(18) . . . . ?
C00B C00A C00R C01C -1.4(3) . . . . ?
C00B C00K C00X C010 120.4(2) . . . . ?
C00B C00N C013 C01C 0.8(3) . . . . ?
C00C C00Y C01N C01O -1.8(3) . . . . ?
C00C C01G C01S C01O -0.8(3) . . . . ?
C00D C00F C012 C01I -0.6(3) . . . . ?
C00D C00K C00X C010 -58.1(3) . . . . ?
C00D C00T C019 C01I 0.3(3) . . . . ?
C00E C00A C00B C00K 2.1(3) . . . . ?
C00E C00A C00B C00N -176.07(18) . . . . ?
C00E C00A C00R C01C 177.0(2) . . . . ?
C00E C00F C012 C01I 179.6(2) . . . . ?
C00E C011 C014 C01M 179.93(18) . . . . ?
C00E C011 C01R O008 1.2(3) . . . . ?
C00E C011 C01R C01U -179.3(2) . . . . ?
C00F C00D C00K C00B -1.7(3) . . . . ?
C00F C00D C00K C00X 176.84(18) . . . . ?
C00F C00D C00T C019 -2.7(3) . . . . ?
C00F C00E C011 C014 -103.9(2) . . . . ?
C00F C00E C011 C01R 77.4(3) . . . . ?
C00F C012 C01I C019 -1.8(3) . . . . ?
C00G C015 C01D C00H -1.9(3) . . . . ?
C00H C00L C00M C00G -1.4(3) . . . . ?
C00I C00H C00L C00M 177.43(18) . . . . ?
C00I C00H C01D C015 -175.8(2) . . . . ?
C00J C009 C00O C00S -176.76(18) . . . . ?
C00J C009 C00O C01F 0.4(3) . . . . ?
C00J C009 C00Q C00C 176.52(18) . . . . ?
C00J C009 C00Q C00P -5.7(3) . . . . ?
C00J C01B C01P C01F 0.4(3) . . . . ?
C00K C00B C00N C013 179.72(19) . . . . ?
C00K C00D C00F C00E 2.6(3) . . . . ?
C00K C00D C00F C012 -177.13(19) . . . . ?
C00K C00D C00T C019 177.3(2) . . . . ?
C00K C00X C010 C00G -178.31(19) . . . . ?
C00L C00H C00I O001 -2.3(3) . . . . ?
C00L C00H C00I O003 177.69(19) . . . . ?
C00L C00H C01D C015 3.1(3) . . . . ?
C00M C00G C010 C00X -19.8(3) . . . . ?
C00M C00G C015 C01D -0.9(3) . . . . ?
C00N C00B C00K C00D 177.46(18) . . . . ?
C00N C00B C00K C00X -1.1(3) . . . . ?
C00N C013 C01C C00R 0.3(3) . . . . ?
C00O C009 C00J C01B 0.6(3) . . . . ?
C00O C009 C00Q C00C -2.7(3) . . . . ?
C00O C009 C00Q C00P 175.05(17) . . . . ?
C00O C00S C00Y C00C -5.0(3) . . . . ?
C00O C00S C00Y C01N 175.87(19) . . . . ?
C00O C00S C017 C01J 61.0(3) . . . . ?
C00O C01F C01P C01B 0.6(3) . . . . ?
C00P C01A C01Q C01T -1.5(3) . . . . ?
C00P C01E C01H O006 177.74(19) . . . . ?
C00P C01E C01H C01T -2.3(3) . . . . ?
C00Q C009 C00J C01B -178.66(19) . . . . ?
C00Q C009 C00O C00S 2.5(3) . . . . ?
C00Q C009 C00O C01F 179.66(18) . . . . ?
C00Q C00C C00Y C00S 4.8(3) . . . . ?
C00Q C00C C00Y C01N -176.04(18) . . . . ?
C00Q C00C C01G C01S 177.3(2) . . . . ?
C00Q C00P C01A O005 1.6(3) . . . . ?
C00Q C00P C01A C01Q -177.39(19) . . . . ?
C00Q C00P C01E C01H 179.32(19) . . . . ?
C00R C00A C00B C00K -179.43(18) . . . . ?
C00R C00A C00B C00N 2.4(3) . . . . ?
C00R C00A C00E C00F -179.57(19) . . . . ?
C00R C00A C00E C011 0.1(3) . . . . ?
C00S C00O C01F C01P 176.1(2) . . . . ?
C00S C00Y C01N C01O 177.3(2) . . . . ?
C00S C017 C01J C00W 178.46(19) . . . . ?
C00T C00D C00F C00E -177.48(19) . . . . ?
C00T C00D C00F C012 2.8(3) . . . . ?
C00T C00D C00K C00B 178.42(19) . . . . ?
C00T C00D C00K C00X -3.1(3) . . . . ?
C00T C019 C01I C012 2.0(3) . . . . ?
C00U C00Z C016 C00W -0.4(3) . . . . ?
C00U C018 C01K C00W -0.3(3) . . . . ?
C00V C00U C00Z C016 -179.29(19) . . . . ?
C00V C00U C018 C01K 179.63(19) . . . . ?
C00Y C00C C00Q C009 -0.9(3) . . . . ?
C00Y C00C C00Q C00P -178.67(18) . . . . ?
C00Y C00C C01G C01S -2.7(3) . . . . ?
C00Y C00S C017 C01J -119.7(2) . . . . ?
C00Y C01N C01O C01S -1.6(3) . . . . ?
C00Z C00U C00V O002 8.0(3) . . . . ?
C00Z C00U C00V O004 -171.64(19) . . . . ?
C00Z C00U C018 C01K -0.8(3) . . . . ?
C010 C00G C00M C00L -177.30(18) . . . . ?
C010 C00G C015 C01D 178.99(19) . . . . ?
C011 C00E C00F C00D 179.15(18) . . . . ?
C011 C00E C00F C012 -1.1(3) . . . . ?
C011 C014 C01M O007 -177.47(19) . . . . ?
C011 C014 C01M C01L 0.0(3) . . . . ?
C011 C01R C01U C01L -1.3(3) . . . . ?
C014 C011 C01R O008 -177.6(2) . . . . ?
C014 C011 C01R C01U 1.9(3) . . . . ?
C015 C00G C00M C00L 2.6(3) . . . . ?
C015 C00G C010 C00X 160.4(2) . . . . ?
C016 C00W C01J C017 -168.6(2) . . . . ?
C016 C00W C01K C018 1.0(3) . . . . ?
C017 C00S C00Y C00C 175.66(18) . . . . ?
C017 C00S C00Y C01N -3.4(3) . . . . ?
C018 C00U C00V O002 -172.36(19) . . . . ?
C018 C00U C00V O004 8.0(3) . . . . ?
C018 C00U C00Z C016 1.1(3) . . . . ?
C01A C00P C00Q C009 91.1(2) . . . . ?
C01A C00P C00Q C00C -91.2(2) . . . . ?
C01A C00P C01E C01H 0.6(3) . . . . ?
C01A C01Q C01T C01H -0.1(3) . . . . ?
C01D C00H C00I O001 176.54(19) . . . . ?
C01D C00H C00I O003 -3.5(3) . . . . ?
C01D C00H C00L C00M -1.4(3) . . . . ?
C01E C00P C00Q C009 -87.5(2) . . . . ?
C01E C00P C00Q C00C 90.2(2) . . . . ?
C01E C00P C01A O005 -179.70(18) . . . . ?
C01E C00P C01A C01Q 1.3(3) . . . . ?
C01E C01H C01T C01Q 2.0(3) . . . . ?
C01F C00O C00S C00Y -175.62(19) . . . . ?
C01F C00O C00S C017 3.7(3) . . . . ?
C01G C00C C00Q C009 179.14(19) . . . . ?
C01G C00C C00Q C00P 1.4(3) . . . . ?
C01G C00C C00Y C00S -175.23(19) . . . . ?
C01G C00C C00Y C01N 3.9(3) . . . . ?
C01J C00W C016 C00Z -179.83(19) . . . . ?
C01J C00W C01K C018 -179.8(2) . . . . ?
C01K C00W C016 C00Z -0.7(3) . . . . ?
C01K C00W C01J C017 12.3(3) . . . . ?
C01M C01L C01U C01R 0.0(3) . . . . ?
C01N C01O C01S C01G 3.0(3) . . . . ?
C01R C011 C014 C01M -1.3(3) . . . . ?
C01U C01L C01M O007 178.2(2) . . . . ?
C01U C01L C01M C014 0.6(3) . . . . ?
C01V O005 C01A C00P 169.35(19) . . . . ?
C01V O005 C01A C01Q -11.7(3) . . . . ?
C01W O007 C01M C014 -16.5(3) . . . . ?
C01W O007 C01M C01L 166.0(2) . . . . ?
C01X O006 C01H C01E -178.3(2) . . . . ?
C01X O006 C01H C01T 1.7(3) . . . . ?
C01Y O008 C01R C011 176.0(3) . . . . ?
C01Y O008 C01R C01U -3.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.444 0.183 0.269 21.3 0.4 ?
2 0.444 0.317 0.769 21.3 0.4 ?
3 0.556 0.683 0.231 21.3 0.4 ?
4 0.556 0.817 0.731 21.3 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.055
_oxdiff_exptl_absorpt_empirical_full_min 0.427
