# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_burv728_corr2
_database_code_depnum_ccdc_archive 'CCDC 2262202'
loop_
_audit_author_name
_audit_author_address
'Daut Islamov'
;KFU
Russia
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2023-09-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H72 O8 S4'
_chemical_formula_sum            'C60 H72 O8 S4'
_chemical_formula_weight         1049.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H70O8S4
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3023(2)
_cell_length_b                   19.7017(2)
_cell_length_c                   19.7178(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.1600(10)
_cell_angle_gamma                90
_cell_volume                     5709.67(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25831
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.8740
_cell_measurement_theta_min      3.2240
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0778
0 -1 0 0.0514
-2 0 -1 0.0699
1 -1 -1 0.0863
-1 1 1 0.0972
0 1 -2 0.1697
2 1 2 0.1353
1 -1 1 0.1291
0 0 1 0.1014
1 2 -1 0.1135
-1 -2 1 0.0793
0 1 2 0.0907
1 2 2 0.1107
2 0 -1 0.1437
-1 -1 2 0.0984
-2 -1 -2 0.0927

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0016 0.9997 0.0003 -0.0540 0.0035 -0.0564
0.0016 -0.9997 -0.0003 0.0540 -0.0035 0.0564
-2.0011 -0.0015 -0.9987 0.1666 -0.0725 -0.1646
1.0017 -0.9988 -1.0018 0.0425 0.1079 0.0745
-1.0017 0.9988 1.0018 -0.0425 -0.1079 -0.0745
-0.0023 0.9998 -2.0009 0.0416 0.1037 -0.1419
1.9999 1.0011 1.9996 -0.2684 0.0259 0.1509
1.0023 -0.9989 0.9994 -0.0531 0.0077 0.1600
0.0003 -0.0001 1.0006 -0.0478 -0.0501 0.0427
0.9969 2.0002 -1.0010 -0.1197 0.1184 -0.0946
-0.9969 -2.0002 1.0010 0.1197 -0.1184 0.0946
-0.0009 0.9995 2.0015 -0.1496 -0.0967 0.0291
0.9979 2.0000 2.0009 -0.2630 -0.0319 0.0337
2.0005 0.0017 -1.0025 -0.0710 0.1727 0.0791
-0.9981 -1.0006 2.0019 0.0178 -0.1650 0.0809
-1.9999 -1.0011 -1.9996 0.2684 -0.0259 -0.1509

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44220
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.764
_diffrn_reflns_theta_min         3.237
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_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    -35.00  25.00   0.50    1.00    --  -47.44  58.00-113.00  120
  2  ω   -117.00 -33.00   0.50    1.00    --  -47.44 -58.00 106.00  168
  3  ω    -11.00  20.00   0.50    1.00    --   47.44 -58.00 106.00   62
  4  ω     52.00  77.00   0.50    1.00    --   47.44  58.00-113.00   50
  5  ω    -59.00 -33.00   0.50    2.50    -- -106.00  58.00-113.00   52
  6  ω   -158.00-133.00   0.50    2.50    -- -106.00 -58.00 106.00   50
  7  ω     91.00 178.00   0.50    2.50    --  106.00  58.00-113.00  174
  8  ω     35.00  67.00   0.50    2.50    --  106.00 -58.00 106.00   64
  9  ω    -27.00  15.00   0.50    1.00    --   47.44 -19.00 120.00   84
 10  ω     14.00  92.00   0.50    1.00    --   47.44-125.00 -90.00  156
 11  ω    -27.00  24.00   0.50    1.00    --   47.44 -19.00 -60.00  102
 12  ω   -174.00-117.00   0.50    2.50    -- -106.00 -45.00-180.00  114
 13  ω   -112.00 -69.00   0.50    2.50    -- -106.00 125.00-120.00   86
 14  ω    -65.00 -36.00   0.50    2.50    -- -106.00  61.00-150.00   58
 15  ω    -70.00 -36.00   0.50    2.50    -- -106.00  61.00  30.00   68
 16  ω    -65.00 -36.00   0.50    2.50    -- -106.00  61.00   0.00   58
 17  ω     36.00  62.00   0.50    2.50    --  106.00 -61.00 -30.00   52
 18  ω     33.00  70.00   0.50    2.50    --  106.00 -61.00-120.00   74
 19  ω    132.00 174.00   0.50    2.50    --  106.00  61.00 150.00   84
 20  ω     33.00  98.00   0.50    2.50    --  106.00 -94.00-150.00  130
 21  ω     54.00 106.00   0.50    2.50    --  106.00 -94.00  60.00  104
 22  ω     34.00  78.00   0.50    2.50    --  106.00 -77.00  60.00   88
 23  ω     38.00  63.00   0.50    2.50    --  106.00 -61.00 150.00   50
 24  ω     97.00 165.00   0.50    2.50    --  106.00  45.00  30.00  136
 25  ω    101.00 127.00   0.50    2.50    --  106.00  61.00 150.00   52
 26  ω     35.00  63.00   0.50    2.50    --  106.00 -61.00 -90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0593557000
_diffrn_orient_matrix_UB_12      -0.0541379000
_diffrn_orient_matrix_UB_13      -0.0477522000
_diffrn_orient_matrix_UB_21      0.0612465000
_diffrn_orient_matrix_UB_22      0.0036180000
_diffrn_orient_matrix_UB_23      -0.0500980000
_diffrn_orient_matrix_UB_31      0.0609709000
_diffrn_orient_matrix_UB_32      -0.0563057000
_diffrn_orient_matrix_UB_33      0.0426933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10636
_reflns_number_total             11619
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         11619
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.046
_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)+(0.1128P)²+6.2575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C62 \\sim C62-C79
 with sigma of 0.001
 O28-C35 \\sim O4-C75
 with sigma of 0.001
 C59-C35 \\sim C75-C39
 with sigma of 0.001
 C7-O10 \\sim O6-C85
 with sigma of 0.001
 C31-C74 \\sim C74-C19
 with sigma of 0.001
 O10-C70 \\sim C70-O6
 with sigma of 0.001
 C33-C62 \\sim C62-C73
 with sigma of 0.001
 C2-C7 \\sim C85-C21
 with sigma of 0.001
 O4-C2 \\sim C21-O28
 with sigma of 0.001
 C71-C74 \\sim C74-C31
 with sigma of 0.001
 C5-C62 \\sim C62-C33
 with sigma of 0.001
 C81-C74 \\sim C74-C29
 with sigma of 0.001
 C29-C74 \\sim C74-C71
 with sigma of 0.001
 C79-C62 \\sim C62-C55
 with sigma of 0.001
 C55-C62 \\sim C62-C5
 with sigma of 0.001
 C17-C74 \\sim C74-C81
 with sigma of 0.001
 C77-C83 \\sim C57-C65
 with sigma of 0.001
 C37-C83 \\sim C57-C67
 with sigma of 0.001
 C37-O12 \\sim O20-C67
 with sigma of 0.001
 C63-C69 \\sim C41-C9
 with sigma of 0.001
 C41-O8 \\sim O8-C69
 with sigma of 0.001
 O20-C63 \\sim C9-O12
 with sigma of 0.001
 O28-C43 \\sim O4-C61
 with sigma of 0.001
 C61-C35 \\sim C75-C43
 with sigma of 0.001
 C59-C61 \\sim C43-C39
 with sigma of 0.001
 C11-C90 \\sim C90-C23
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(C79)
Uanis(C63) = Uanis(C9)
Uanis(C65) = Uanis(C77)
Uanis(C55) = Uanis(C5)
Uanis(C69) = Uanis(C41)
Uanis(O12) = Uanis(O20)
Uanis(C37) = Uanis(C67)
Uanis(O10) = Uanis(O6)
Uanis(C19) = Uanis(C29)
Uanis(C39) = Uanis(C59)
Uanis(C23) = Uanis(C11)
4. Rigid body (RIGU) restrains
 C62, C15, C33, C55, C5, C73, C79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O20, C57, C63, C65, C67, C69, O12, C9, C37, C41, C77, C83
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C74, C17, C29, C31, C19, C71, C81
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, O10, C2, C7, C35, C59, C61, O6, O28, C21, C39, C43, C75, C85
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=1-FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)
 Sof(O12)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(C77)=Sof(H77)=Sof(C83)=1-FVAR(3)
 Sof(O20)=Sof(C57)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C65)=Sof(H65)=Sof(C67)=
 Sof(H67A)=Sof(H67B)=Sof(C69)=Sof(H69A)=Sof(H69B)=FVAR(3)
 Sof(O6)=Sof(O28)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C39)=Sof(H39)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(C75)=Sof(C85)=Sof(H85A)=Sof(H85B)=1-FVAR(4)
 Sof(O4)=Sof(O10)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C35)=
 Sof(C59)=Sof(H59)=Sof(C61)=Sof(H61A)=Sof(H61B)=FVAR(4)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C23)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=1-FVAR(5)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C11)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=FVAR(5)
6.a Free rotating group:
 C87(C11,C45,C89), C91(C23,C47,C93)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C32(H32A,H32B), C49(H49A,H49B), C66(H66A,H66B),
 C92(H92A,H92B), C2(H2A,H2B), C7(H7A,H7B), C61(H61A,H61B), C63(H63A,H63B),
 C67(H67A,H67B), C69(H69A,H69B), C9(H9A,H9B), C21(H21A,H21B), C37(H37A,H37B),
 C41(H41A,H41B), C43(H43A,H43B), C85(H85A,H85B)
6.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C52(H52), C54(H54), C58(H58), C68(H68), C80(H80), C84(H84), C94(H94)
6.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C78(H78A,H78B,H78C), C82(H82A,H82B,H82C), C15(H15A,H15B,
 H15C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C55(H55A,H55B,H55C), C87(H87A,H87B,H87C), C45(H45A,H45B,H45C),
 C89(H89A,H89B,H89C), C5(H5A,H5B,H5C), C19(H19A,H19B,H19C), C71(H71A,H71B,H71C),
  C73(H73A,H73B,H73C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C91(H91A,H91B,
 H91C), C47(H47A,H47B,H47C), C93(H93A,H93B,H93C)
6.e :
 C34(H34), C40(H40), C59(H59), C65(H65), C39(H39), C77(H77)
;
_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
S1 S 0.00614(3) 0.27310(3) 0.35838(3) 0.02350(15) Uani 1 1 d . . . . .
S16 S 0.49221(3) 0.27123(3) 0.62673(3) 0.02494(15) Uani 1 1 d . . . . .
S24 S 0.25299(4) 0.47079(3) 0.48882(3) 0.03176(16) Uani 1 1 d . . . . .
S30 S 0.24895(3) 0.07315(3) 0.49018(3) 0.03064(16) Uani 1 1 d . . . . .
O8 O 0.37391(11) 0.34682(8) 0.49629(9) 0.0285(3) Uani 1 1 d D . . . .
O14 O 0.31042(10) 0.19411(8) 0.58867(9) 0.0272(3) Uani 1 1 d . . . . .
O18 O 0.28851(12) 0.15839(10) 0.76004(10) 0.0369(4) Uani 1 1 d . . . . .
O22 O 0.20700(12) 0.16112(10) 0.22054(10) 0.0405(4) Uani 1 1 d . . . . .
O26 O 0.18676(10) 0.19319(8) 0.39288(8) 0.0245(3) Uani 1 1 d . . . . .
C3 C 0.23509(17) 0.18136(14) 0.29114(13) 0.0350(5) Uani 1 1 d . . . . .
H3A H 0.244504 0.231107 0.294294 0.042 Uiso 1 1 calc R U . . .
H3B H 0.293178 0.158907 0.315639 0.042 Uiso 1 1 calc R U . . .
C13 C 0.26660(18) 0.18904(14) 0.69326(14) 0.0371(6) Uani 1 1 d . . . . .
H13A H 0.274688 0.238841 0.697945 0.045 Uiso 1 1 calc R U . . .
H13B H 0.202565 0.179381 0.667198 0.045 Uiso 1 1 calc R U . . .
C25 C 0.09802(15) 0.11313(13) 0.52803(13) 0.0338(5) Uani 1 1 d . . . . .
H25 H 0.115097 0.078246 0.562447 0.041 Uiso 1 1 calc R U . . .
C27 C 0.54772(16) 0.12976(15) 0.41784(13) 0.0361(6) Uani 1 1 d . . . . .
C32 C 0.27271(19) 0.17458(18) 0.18445(15) 0.0461(7) Uani 1 1 d . . . . .
H32A H 0.325260 0.143691 0.201608 0.055 Uiso 1 1 calc R U . . .
H32B H 0.294759 0.221847 0.193759 0.055 Uiso 1 1 calc R U . . .
C34 C 0.30188(19) 0.12753(19) 0.92841(17) 0.0526(8) Uani 1 1 d . . . . .
H34 H 0.326245 0.106070 0.972810 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5885(2) 0.05986(17) 0.43860(17) 0.0520(8) Uani 1 1 d . . . . .
H36A H 0.623005 0.060043 0.488583 0.078 Uiso 1 1 calc R U . . .
H36B H 0.629172 0.048313 0.409735 0.078 Uiso 1 1 calc R U . . .
H36C H 0.539593 0.026166 0.430871 0.078 Uiso 1 1 calc R U . . .
C38 C 0.13027(13) 0.17816(11) 0.43410(11) 0.0225(4) Uani 1 1 d . . . . .
C40 C 0.2008(2) 0.1576(2) 0.04842(19) 0.0702(12) Uani 1 1 d . . . . .
H40 H 0.174707 0.151636 -0.000896 0.084 Uiso 1 1 calc R U . . .
C42 C 0.05006(14) 0.21472(11) 0.42764(11) 0.0223(4) Uani 1 1 d . . . . .
C44 C 0.36791(14) 0.17762(11) 0.54875(12) 0.0239(4) Uani 1 1 d . . . . .
C46 C 0.09550(14) 0.33076(11) 0.36046(12) 0.0227(4) Uani 1 1 d . . . . .
C48 C 0.44903(14) 0.21319(11) 0.55682(12) 0.0231(4) Uani 1 1 d . . . . .
C49 C 0.16212(16) 0.16141(13) 0.32482(13) 0.0322(5) Uani 1 1 d . . . . .
H49A H 0.101886 0.177625 0.296229 0.039 Uiso 1 1 calc R U . . .
H49B H 0.159771 0.111470 0.329554 0.039 Uiso 1 1 calc R U . . .
C50 C 0.40468(14) 0.33119(11) 0.62212(12) 0.0239(4) Uani 1 1 d . . . . .
C51 C 0.01738(15) 0.14848(15) 0.52175(13) 0.0357(6) Uani 1 1 d . . . . .
C52 C 0.50581(14) 0.19786(12) 0.51456(12) 0.0257(4) Uani 1 1 d . . . . .
H52 H 0.560667 0.222731 0.520742 0.031 Uiso 1 1 calc R U . . .
C53 C 0.27204(18) 0.15381(16) 0.87405(16) 0.0427(6) Uani 1 1 d . . . . .
C54 C 0.11153(15) 0.34662(11) 0.29616(12) 0.0257(4) Uani 1 1 d . . . . .
H54 H 0.081499 0.321227 0.255372 0.031 Uiso 1 1 calc R U . . .
C56 C 0.23273(19) 0.16481(16) 0.10863(16) 0.0442(7) Uani 1 1 d . . . . .
C58 C 0.39084(15) 0.35093(12) 0.68613(12) 0.0274(5) Uani 1 1 d . . . . .
H58 H 0.421399 0.327227 0.727968 0.033 Uiso 1 1 calc R U . . .
C60 C 0.20191(15) 0.41701(11) 0.41660(12) 0.0269(5) Uani 1 1 d . . . . .
C62 C 0.18024(14) 0.41581(11) 0.21641(13) 0.0411(6) Uani 1 1 d D . . . .
C64 C 0.36046(14) 0.36511(11) 0.55979(12) 0.0252(4) Uani 1 1 d . . . . .
C66 C 0.2372(2) 0.18330(17) 0.80387(16) 0.0477(7) Uani 1 1 d . . . . .
H66A H 0.172358 0.171041 0.783973 0.057 Uiso 1 1 calc R U . . .
H66B H 0.241838 0.233395 0.806814 0.057 Uiso 1 1 calc R U . . .
C68 C -0.00500(14) 0.20005(13) 0.47126(12) 0.0282(5) Uani 1 1 d . . . . .
H68 H -0.058953 0.225663 0.466603 0.034 Uiso 1 1 calc R U . . .
C70 C 0.13985(14) 0.36698(11) 0.42146(12) 0.0242(4) Uani 1 1 d D . . . .
C72 C 0.34451(14) 0.12686(11) 0.49765(12) 0.0255(4) Uani 1 1 d . . . . .
C74 C -0.04603(16) 0.13383(15) 0.56866(14) 0.0498(7) Uani 1 1 d D . . . .
C76 C 0.15440(14) 0.12753(11) 0.48520(12) 0.0260(5) Uani 1 1 d . . . . .
C78 C 0.49508(19) 0.13019(18) 0.33945(15) 0.0468(7) Uani 1 1 d . . . . .
H78A H 0.469800 0.175539 0.326112 0.070 Uiso 1 1 calc R U . . .
H78B H 0.445490 0.097010 0.330966 0.070 Uiso 1 1 calc R U . . .
H78C H 0.536249 0.118296 0.311097 0.070 Uiso 1 1 calc R U . . .
C80 C 0.40259(15) 0.11190(12) 0.45639(13) 0.0288(5) Uani 1 1 d . . . . .
H80 H 0.386318 0.076677 0.422283 0.035 Uiso 1 1 calc R U . . .
C82 C 0.6241(2) 0.18345(19) 0.42552(18) 0.0534(8) Uani 1 1 d . . . . .
H82A H 0.596740 0.228478 0.414052 0.080 Uiso 1 1 calc R U . . .
H82B H 0.660380 0.172421 0.393161 0.080 Uiso 1 1 calc R U . . .
H82C H 0.663281 0.183349 0.474183 0.080 Uiso 1 1 calc R U . . .
C84 C 0.21690(16) 0.43257(12) 0.35140(13) 0.0298(5) Uani 1 1 d . . . . .
H84 H 0.259596 0.466893 0.349108 0.036 Uiso 1 1 calc R U . . .
C86 C 0.30056(15) 0.41794(11) 0.56289(13) 0.0273(5) Uani 1 1 d . . . . .
C88 C 0.17059(16) 0.39884(12) 0.29000(13) 0.0294(5) Uani 1 1 d . . . . .
C90 C 0.33333(16) 0.40453(12) 0.69037(13) 0.0309(5) Uani 1 1 d D . . . .
C92 C 0.33018(16) 0.15948(13) 0.65471(13) 0.0327(5) Uani 1 1 d . . . . .
H92A H 0.394341 0.166860 0.681949 0.039 Uiso 1 1 calc R U . . .
H92B H 0.319596 0.110119 0.647329 0.039 Uiso 1 1 calc R U . . .
C94 C 0.28720(16) 0.43679(12) 0.62734(13) 0.0310(5) Uani 1 1 d . . . . .
H94 H 0.245792 0.472395 0.628543 0.037 Uiso 1 1 calc R U . . .
C95 C 0.48425(15) 0.14711(12) 0.46357(12) 0.0284(5) Uani 1 1 d . . . . .
O4 O -0.04422(13) 0.41327(13) 0.56794(11) 0.0350(6) Uani 0.843(5) 1 d D . P A 1
O10 O 0.1225(4) 0.3538(4) 0.4847(2) 0.0288(4) Uani 0.843(5) 1 d D . P A 1
O20 O 0.53056(18) 0.36677(14) 0.38869(16) 0.0392(6) Uani 0.733(4) 1 d D . P B 1
C2 C 0.0402(2) 0.38412(18) 0.56463(16) 0.0322(7) Uani 0.843(5) 1 d D . P A 1
H2A H 0.042386 0.335282 0.576788 0.039 Uiso 0.843(5) 1 calc R U P A 1
H2B H 0.091934 0.407270 0.598152 0.039 Uiso 0.843(5) 1 calc R U P A 1
C7 C 0.0450(2) 0.39347(18) 0.49040(18) 0.0315(7) Uani 0.843(5) 1 d D . P A 1
H7A H -0.011585 0.377059 0.456374 0.038 Uiso 0.843(5) 1 calc R U P A 1
H7B H 0.053392 0.441979 0.480734 0.038 Uiso 0.843(5) 1 calc R U P A 1
C15 C 0.2399(3) 0.4788(2) 0.21597(18) 0.0511(10) Uani 0.821(4) 1 d D . P C 1
H15A H 0.240849 0.488617 0.167445 0.077 Uiso 0.821(4) 1 calc R U P C 1
H15B H 0.302007 0.470073 0.245198 0.077 Uiso 0.821(4) 1 calc R U P C 1
H15C H 0.214734 0.517870 0.234975 0.077 Uiso 0.821(4) 1 calc R U P C 1
C17 C -0.0783(5) 0.0594(3) 0.5563(4) 0.087(2) Uani 0.649(4) 1 d D . P D 1
H17A H -0.116053 0.054013 0.507555 0.131 Uiso 0.649(4) 1 calc R U P D 1
H17B H -0.114069 0.047696 0.588886 0.131 Uiso 0.649(4) 1 calc R U P D 1
H17C H -0.025345 0.029391 0.564704 0.131 Uiso 0.649(4) 1 calc R U P D 1
C29 C 0.0076(3) 0.1426(3) 0.64710(18) 0.0510(10) Uani 0.649(4) 1 d D . P D 1
H29A H 0.057744 0.109821 0.659289 0.077 Uiso 0.649(4) 1 calc R U P D 1
H29B H -0.033081 0.134696 0.676902 0.077 Uiso 0.649(4) 1 calc R U P D 1
H29C H 0.032139 0.188764 0.654860 0.077 Uiso 0.649(4) 1 calc R U P D 1
C31 C -0.1227(4) 0.1870(3) 0.5597(4) 0.085(2) Uani 0.649(4) 1 d D . P D 1
H31A H -0.097551 0.232577 0.558544 0.127 Uiso 0.649(4) 1 calc R U P D 1
H31B H -0.149198 0.183636 0.599484 0.127 Uiso 0.649(4) 1 calc R U P D 1
H31C H -0.169915 0.178439 0.515499 0.127 Uiso 0.649(4) 1 calc R U P D 1
C33 C 0.2180(2) 0.35403(17) 0.18547(18) 0.0452(7) Uani 0.821(4) 1 d D . P C 1
H33A H 0.220625 0.364650 0.137518 0.068 Uiso 0.821(4) 1 calc R U P C 1
H33B H 0.178085 0.314850 0.184060 0.068 Uiso 0.821(4) 1 calc R U P C 1
H33C H 0.279264 0.343390 0.215188 0.068 Uiso 0.821(4) 1 calc R U P C 1
C35 C 0.0105(2) 0.48883(17) 0.66543(17) 0.0314(7) Uani 0.843(5) 1 d D . P A 1
C55 C 0.0851(2) 0.43018(19) 0.16585(17) 0.0431(7) Uani 0.821(4) 1 d D . P C 1
H55A H 0.055721 0.466585 0.185379 0.065 Uiso 0.821(4) 1 calc R U P C 1
H55B H 0.047856 0.388983 0.160430 0.065 Uiso 0.821(4) 1 calc R U P C 1
H55C H 0.091225 0.444086 0.119689 0.065 Uiso 0.821(4) 1 calc R U P C 1
C57 C 0.4920(5) 0.4862(3) 0.3618(4) 0.0376(11) Uani 0.733(4) 1 d D . P B 1
C59 C 0.0561(2) 0.53751(17) 0.6867(2) 0.0387(7) Uani 0.843(5) 1 d D . P A 1
H59 H 0.092500 0.576313 0.703680 0.046 Uiso 0.843(5) 1 calc R U P A 1
C61 C -0.0463(2) 0.42995(16) 0.63729(17) 0.0324(7) Uani 0.843(5) 1 d D . P A 1
H61A H -0.024886 0.390497 0.668598 0.039 Uiso 0.843(5) 1 calc R U P A 1
H61B H -0.109830 0.439598 0.637138 0.039 Uiso 0.843(5) 1 calc R U P A 1
C63 C 0.4469(3) 0.35299(19) 0.4045(2) 0.0294(7) Uani 0.733(4) 1 d D . P B 1
H63A H 0.433764 0.303740 0.399604 0.035 Uiso 0.733(4) 1 calc R U P B 1
H63B H 0.396707 0.377326 0.370647 0.035 Uiso 0.733(4) 1 calc R U P B 1
C65 C 0.4439(9) 0.5336(6) 0.3419(12) 0.0500(17) Uani 0.733(4) 1 d D . P B 1
H65 H 0.405291 0.571493 0.325903 0.060 Uiso 0.733(4) 1 calc R U P B 1
C67 C 0.5608(3) 0.43443(19) 0.3952(2) 0.0443(7) Uani 0.733(4) 1 d D . P B 1
H67A H 0.612439 0.438212 0.374325 0.053 Uiso 0.733(4) 1 calc R U P B 1
H67B H 0.584217 0.445267 0.446061 0.053 Uiso 0.733(4) 1 calc R U P B 1
C69 C 0.4519(3) 0.3752(2) 0.4785(2) 0.0296(8) Uani 0.733(4) 1 d D . P B 1
H69A H 0.508884 0.358626 0.511866 0.035 Uiso 0.733(4) 1 calc R U P B 1
H69B H 0.450844 0.425345 0.481267 0.035 Uiso 0.733(4) 1 calc R U P B 1
C87 C 0.2180(2) 0.3989(2) 0.7608(2) 0.0389(11) Uani 0.617(5) 1 d G . P E 1
H87A H 0.218345 0.349237 0.757555 0.058 Uiso 0.617(5) 1 calc R U P E 1
H87B H 0.170572 0.417283 0.720845 0.058 Uiso 0.617(5) 1 calc R U P E 1
H87C H 0.205571 0.412269 0.805096 0.058 Uiso 0.617(5) 1 calc R U P E 1
C11 C 0.31119(19) 0.42682(17) 0.75913(11) 0.0322(8) Uani 0.617(5) 1 d DG . P E
1
C45 C 0.3106(3) 0.50473(16) 0.7644(2) 0.0407(14) Uani 0.617(5) 1 d G . P E 1
H45A H 0.265212 0.523316 0.723246 0.061 Uiso 0.617(5) 1 calc R U P E 1
H45B H 0.370896 0.522409 0.765580 0.061 Uiso 0.617(5) 1 calc R U P E 1
H45C H 0.295371 0.518088 0.807571 0.061 Uiso 0.617(5) 1 calc R U P E 1
C89 C 0.3856(2) 0.3978(2) 0.8218(2) 0.0552(17) Uani 0.617(5) 1 d G . P E 1
H89A H 0.380386 0.418309 0.865770 0.083 Uiso 0.617(5) 1 calc R U P E 1
H89B H 0.445597 0.408172 0.815653 0.083 Uiso 0.617(5) 1 calc R U P E 1
H89C H 0.378264 0.348519 0.823813 0.083 Uiso 0.617(5) 1 calc R U P E 1
O6 O 0.1200(19) 0.354(2) 0.4838(10) 0.0288(4) Uani 0.157(5) 1 d D . P A 2
O12 O 0.5448(5) 0.3955(4) 0.4133(4) 0.0392(6) Uani 0.267(4) 1 d D . P B 2
O28 O -0.0255(9) 0.3668(6) 0.6032(9) 0.061(4) Uani 0.157(5) 1 d D . P A 2
C5 C 0.1255(10) 0.3750(7) 0.1517(5) 0.0431(7) Uani 0.179(4) 1 d D . P C 2
H5A H 0.060409 0.384278 0.143417 0.065 Uiso 0.179(4) 1 calc R U P C 2
H5B H 0.136799 0.326399 0.160542 0.065 Uiso 0.179(4) 1 calc R U P C 2
H5C H 0.144372 0.388397 0.110044 0.065 Uiso 0.179(4) 1 calc R U P C 2
C9 C 0.4602(6) 0.3708(6) 0.4206(6) 0.0294(7) Uani 0.267(4) 1 d D . P B 2
H9A H 0.456425 0.321163 0.412771 0.035 Uiso 0.267(4) 1 calc R U P B 2
H9B H 0.409337 0.392380 0.384769 0.035 Uiso 0.267(4) 1 calc R U P B 2
C19 C -0.1407(3) 0.1160(5) 0.5191(4) 0.0510(10) Uani 0.351(4) 1 d D . P D 2
H19A H -0.163828 0.154536 0.487769 0.077 Uiso 0.351(4) 1 calc R U P D 2
H19B H -0.182729 0.106210 0.547382 0.077 Uiso 0.351(4) 1 calc R U P D 2
H19C H -0.135689 0.076127 0.490802 0.077 Uiso 0.351(4) 1 calc R U P D 2
C21 C 0.0605(9) 0.3533(11) 0.5903(8) 0.048(4) Uani 0.157(5) 1 d D . P A 2
H21A H 0.075313 0.304383 0.596119 0.058 Uiso 0.157(5) 1 calc R U P A 2
H21B H 0.109530 0.379405 0.623369 0.058 Uiso 0.157(5) 1 calc R U P A 2
C37 C 0.5357(7) 0.4244(5) 0.3465(5) 0.0443(7) Uani 0.267(4) 1 d D . P B 2
H37A H 0.500184 0.393634 0.309296 0.053 Uiso 0.267(4) 1 calc R U P B 2
H37B H 0.596546 0.430782 0.339138 0.053 Uiso 0.267(4) 1 calc R U P B 2
C39 C 0.0586(11) 0.5328(7) 0.6541(11) 0.0387(7) Uani 0.157(5) 1 d D . P A 2
H39 H 0.098964 0.569436 0.671357 0.046 Uiso 0.157(5) 1 calc R U P A 2
C41 C 0.4522(8) 0.3866(8) 0.4934(6) 0.0296(8) Uani 0.267(4) 1 d D . P B 2
H41A H 0.507419 0.372253 0.530264 0.035 Uiso 0.267(4) 1 calc R U P B 2
H41B H 0.441780 0.435601 0.498812 0.035 Uiso 0.267(4) 1 calc R U P B 2
C43 C -0.0581(11) 0.4343(5) 0.5996(16) 0.057(6) Uani 0.157(5) 1 d D . P A 2
H43A H -0.108558 0.435656 0.621887 0.068 Uiso 0.157(5) 1 calc R U P A 2
H43B H -0.083911 0.446197 0.549155 0.068 Uiso 0.157(5) 1 calc R U P A 2
C71 C -0.0580(8) 0.1981(4) 0.6101(6) 0.077(3) Uani 0.351(4) 1 d D . P D 2
H71A H -0.000305 0.208808 0.645089 0.115 Uiso 0.351(4) 1 calc R U P D 2
H71B H -0.105055 0.189973 0.634149 0.115 Uiso 0.351(4) 1 calc R U P D 2
H71C H -0.076086 0.236252 0.577297 0.115 Uiso 0.351(4) 1 calc R U P D 2
C73 C 0.2830(3) 0.4027(8) 0.2286(7) 0.039(2) Uani 0.179(4) 1 d D . P C 2
H73A H 0.297644 0.404673 0.183307 0.058 Uiso 0.179(4) 1 calc R U P C 2
H73B H 0.298530 0.357756 0.249750 0.058 Uiso 0.179(4) 1 calc R U P C 2
H73C H 0.317907 0.437425 0.260403 0.058 Uiso 0.179(4) 1 calc R U P C 2
C75 C 0.0079(15) 0.4867(8) 0.6324(13) 0.074(9) Uani 0.157(5) 1 d D . P A 2
C77 C 0.441(3) 0.5364(15) 0.349(3) 0.0500(17) Uani 0.267(4) 1 d D . P B 2
H77 H 0.403510 0.572975 0.354264 0.060 Uiso 0.267(4) 1 calc R U P B 2
C79 C 0.1919(14) 0.49361(19) 0.2228(9) 0.0452(7) Uani 0.179(4) 1 d D . P C 2
H79A H 0.240237 0.504676 0.265617 0.068 Uiso 0.179(4) 1 calc R U P C 2
H79B H 0.134717 0.514359 0.225301 0.068 Uiso 0.179(4) 1 calc R U P C 2
H79C H 0.208236 0.511162 0.181399 0.068 Uiso 0.179(4) 1 calc R U P C 2
C81 C -0.0188(7) 0.0667(5) 0.6097(7) 0.084(4) Uani 0.351(4) 1 d D . P D 2
H81A H -0.013478 0.030708 0.576806 0.126 Uiso 0.351(4) 1 calc R U P D 2
H81B H -0.065409 0.054304 0.632916 0.126 Uiso 0.351(4) 1 calc R U P D 2
H81C H 0.039755 0.072670 0.645355 0.126 Uiso 0.351(4) 1 calc R U P D 2
C83 C 0.4888(16) 0.4907(8) 0.3419(12) 0.050(4) Uani 0.267(4) 1 d D . P B 2
C85 C 0.0498(13) 0.3752(12) 0.5157(8) 0.044(5) Uani 0.157(5) 1 d D . P A 2
H85A H -0.009305 0.357828 0.486221 0.053 Uiso 0.157(5) 1 calc R U P A 2
H85B H 0.046553 0.425385 0.514109 0.053 Uiso 0.157(5) 1 calc R U P A 2
C91 C 0.2808(5) 0.4907(4) 0.7601(4) 0.073(5) Uani 0.383(5) 1 d G . P E 2
H91A H 0.223767 0.485310 0.722613 0.110 Uiso 0.383(5) 1 calc R U P E 2
H91B H 0.315782 0.528348 0.748291 0.110 Uiso 0.383(5) 1 calc R U P E 2
H91C H 0.267369 0.500243 0.804889 0.110 Uiso 0.383(5) 1 calc R U P E 2
C23 C 0.3367(4) 0.4248(3) 0.76703(16) 0.0322(8) Uani 0.383(5) 1 d DG . P E 2
C47 C 0.4328(3) 0.4372(4) 0.8162(4) 0.0441(19) Uani 0.383(5) 1 d G . P E 2
H47A H 0.464754 0.469981 0.794286 0.066 Uiso 0.383(5) 1 calc R U P E 2
H47B H 0.466571 0.394292 0.824107 0.066 Uiso 0.383(5) 1 calc R U P E 2
H47C H 0.428278 0.455121 0.861425 0.066 Uiso 0.383(5) 1 calc R U P E 2
C93 C 0.2898(5) 0.3686(4) 0.7981(4) 0.065(3) Uani 0.383(5) 1 d G . P E 2
H93A H 0.277211 0.385080 0.841320 0.097 Uiso 0.383(5) 1 calc R U P E 2
H93B H 0.329664 0.328784 0.809124 0.097 Uiso 0.383(5) 1 calc R U P E 2
H93C H 0.232469 0.355965 0.763621 0.097 Uiso 0.383(5) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C42 1.769(2) . ?
S1 C46 1.769(2) . ?
S16 C48 1.771(2) . ?
S16 C50 1.769(2) . ?
S24 C60 1.773(2) . ?
S24 C86 1.776(2) . ?
S30 C72 1.778(2) . ?
S30 C76 1.781(2) . ?
O8 C64 1.372(3) . ?
O8 C69 1.446(3) . ?
O8 C41 1.446(3) . ?
O14 C44 1.373(3) . ?
O14 C92 1.426(3) . ?
O18 C13 1.402(3) . ?
O18 C66 1.408(3) . ?
O22 C3 1.396(3) . ?
O22 C32 1.409(3) . ?
O26 C38 1.374(3) . ?
O26 C49 1.433(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C49 1.502(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C92 1.508(3) . ?
C25 H25 0.9500 . ?
C25 C51 1.392(4) . ?
C25 C76 1.394(3) . ?
C27 C36 1.520(4) . ?
C27 C78 1.531(4) . ?
C27 C82 1.552(4) . ?
C27 C95 1.536(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C56 1.462(4) . ?
C34 H34 0.9500 . ?
C34 C53 1.163(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C42 1.398(3) . ?
C38 C76 1.393(3) . ?
C40 H40 0.9500 . ?
C40 C56 1.160(5) . ?
C42 C68 1.392(3) . ?
C44 C48 1.395(3) . ?
C44 C72 1.394(3) . ?
C46 C54 1.392(3) . ?
C46 C70 1.401(3) . ?
C48 C52 1.394(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C58 1.392(3) . ?
C50 C64 1.397(3) . ?
C51 C68 1.397(3) . ?
C51 C74 1.543(3) . ?
C52 H52 0.9500 . ?
C52 C95 1.391(3) . ?
C53 C66 1.458(4) . ?
C54 H54 0.9500 . ?
C54 C88 1.397(3) . ?
C58 H58 0.9500 . ?
C58 C90 1.392(3) . ?
C60 C70 1.390(3) . ?
C60 C84 1.401(3) . ?
C62 C88 1.536(3) . ?
C62 C15 1.543(2) . ?
C62 C33 1.544(2) . ?
C62 C55 1.545(2) . ?
C62 C5 1.543(2) . ?
C62 C73 1.544(2) . ?
C62 C79 1.544(2) . ?
C64 C86 1.399(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 H68 0.9500 . ?
C70 O10 1.371(3) . ?
C70 O6 1.371(3) . ?
C72 C80 1.393(3) . ?
C74 C17 1.544(3) . ?
C74 C29 1.546(3) . ?
C74 C31 1.545(3) . ?
C74 C19 1.546(3) . ?
C74 C71 1.545(3) . ?
C74 C81 1.545(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C95 1.402(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C84 H84 0.9500 . ?
C84 C88 1.390(3) . ?
C86 C94 1.393(3) . ?
C90 C94 1.399(4) . ?
C90 C11 1.550(3) . ?
C90 C23 1.550(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C94 H94 0.9500 . ?
O4 C2 1.432(3) . ?
O4 C61 1.415(3) . ?
O10 C7 1.451(4) . ?
O20 C63 1.426(3) . ?
O20 C67 1.405(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C7 1.497(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C59 1.192(4) . ?
C35 C61 1.463(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C65 1.187(9) . ?
C57 C67 1.482(6) . ?
C59 H59 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C69 1.505(4) . ?
C65 H65 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C11 1.5382 . ?
C11 C45 1.5386 . ?
C11 C89 1.5381 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
O6 C85 1.451(4) . ?
O12 C9 1.427(4) . ?
O12 C37 1.405(4) . ?
O28 C21 1.432(4) . ?
O28 C43 1.415(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C41 1.504(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C85 1.497(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C83 1.482(6) . ?
C39 H39 0.9500 . ?
C39 C75 1.193(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C75 1.464(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C77 H77 0.9500 . ?
C77 C83 1.187(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C23 1.5385 . ?
C23 C47 1.5381 . ?
C23 C93 1.5383 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 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
C42 S1 C46 105.93(10) . . ?
C50 S16 C48 106.14(10) . . ?
C60 S24 C86 107.35(11) . . ?
C72 S30 C76 106.46(11) . . ?
C64 O8 C69 117.6(2) . . ?
C64 O8 C41 103.3(4) . . ?
C44 O14 C92 113.80(17) . . ?
C13 O18 C66 113.5(2) . . ?
C3 O22 C32 112.6(2) . . ?
C38 O26 C49 114.53(17) . . ?
O22 C3 H3A 110.1 . . ?
O22 C3 H3B 110.1 . . ?
O22 C3 C49 107.8(2) . . ?
H3A C3 H3B 108.5 . . ?
C49 C3 H3A 110.1 . . ?
C49 C3 H3B 110.1 . . ?
O18 C13 H13A 110.4 . . ?
O18 C13 H13B 110.4 . . ?
O18 C13 C92 106.7(2) . . ?
H13A C13 H13B 108.6 . . ?
C92 C13 H13A 110.4 . . ?
C92 C13 H13B 110.4 . . ?
C51 C25 H25 119.1 . . ?
C51 C25 C76 121.8(2) . . ?
C76 C25 H25 119.1 . . ?
C36 C27 C78 109.8(2) . . ?
C36 C27 C82 110.5(2) . . ?
C36 C27 C95 108.8(2) . . ?
C78 C27 C82 105.4(2) . . ?
C78 C27 C95 110.50(19) . . ?
C95 C27 C82 111.9(2) . . ?
O22 C32 H32A 109.7 . . ?
O22 C32 H32B 109.7 . . ?
O22 C32 C56 109.7(2) . . ?
H32A C32 H32B 108.2 . . ?
C56 C32 H32A 109.7 . . ?
C56 C32 H32B 109.7 . . ?
C53 C34 H34 180.0 . . ?
C27 C36 H36A 109.5 . . ?
C27 C36 H36B 109.5 . . ?
C27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O26 C38 C42 121.07(19) . . ?
O26 C38 C76 119.91(18) . . ?
C76 C38 C42 119.0(2) . . ?
C56 C40 H40 180.0 . . ?
C38 C42 S1 122.74(16) . . ?
C68 C42 S1 116.54(16) . . ?
C68 C42 C38 120.3(2) . . ?
O14 C44 C48 120.5(2) . . ?
O14 C44 C72 120.51(19) . . ?
C72 C44 C48 118.9(2) . . ?
C54 C46 S1 116.99(16) . . ?
C54 C46 C70 120.1(2) . . ?
C70 C46 S1 122.25(17) . . ?
C44 C48 S16 122.70(17) . . ?
C52 C48 S16 116.45(16) . . ?
C52 C48 C44 120.4(2) . . ?
O26 C49 C3 105.40(19) . . ?
O26 C49 H49A 110.7 . . ?
O26 C49 H49B 110.7 . . ?
C3 C49 H49A 110.7 . . ?
C3 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C58 C50 S16 116.36(17) . . ?
C58 C50 C64 120.4(2) . . ?
C64 C50 S16 122.61(17) . . ?
C25 C51 C68 117.6(2) . . ?
C25 C51 C74 122.9(2) . . ?
C68 C51 C74 119.5(2) . . ?
C48 C52 H52 119.1 . . ?
C95 C52 C48 121.7(2) . . ?
C95 C52 H52 119.1 . . ?
C34 C53 C66 176.3(4) . . ?
C46 C54 H54 119.1 . . ?
C46 C54 C88 121.8(2) . . ?
C88 C54 H54 119.1 . . ?
C40 C56 C32 179.5(4) . . ?
C50 C58 H58 119.2 . . ?
C90 C58 C50 121.6(2) . . ?
C90 C58 H58 119.2 . . ?
C70 C60 S24 121.70(18) . . ?
C70 C60 C84 120.5(2) . . ?
C84 C60 S24 117.26(17) . . ?
C88 C62 C15 113.2(2) . . ?
C88 C62 C33 110.3(2) . . ?
C88 C62 C55 109.2(2) . . ?
C88 C62 C5 119.7(6) . . ?
C88 C62 C73 100.3(5) . . ?
C88 C62 C79 100.3(6) . . ?
C15 C62 C33 110.2(3) . . ?
C15 C62 C55 107.6(2) . . ?
C33 C62 C55 106.2(2) . . ?
C5 C62 C73 109.7(8) . . ?
C5 C62 C79 127.5(9) . . ?
C79 C62 C73 93.6(9) . . ?
O8 C64 C50 121.21(19) . . ?
O8 C64 C86 120.1(2) . . ?
C50 C64 C86 118.7(2) . . ?
O18 C66 C53 108.9(2) . . ?
O18 C66 H66A 109.9 . . ?
O18 C66 H66B 109.9 . . ?
C53 C66 H66A 109.9 . . ?
C53 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C42 C68 C51 121.4(2) . . ?
C42 C68 H68 119.3 . . ?
C51 C68 H68 119.3 . . ?
C60 C70 C46 118.6(2) . . ?
O10 C70 C46 121.0(4) . . ?
O10 C70 C60 120.4(4) . . ?
O6 C70 C46 120(2) . . ?
O6 C70 C60 121(2) . . ?
C44 C72 S30 121.78(17) . . ?
C80 C72 S30 118.00(17) . . ?
C80 C72 C44 119.8(2) . . ?
C51 C74 C17 108.1(3) . . ?
C51 C74 C29 109.4(2) . . ?
C51 C74 C31 112.9(3) . . ?
C51 C74 C19 107.4(3) . . ?
C51 C74 C71 110.5(4) . . ?
C51 C74 C81 110.5(4) . . ?
C17 C74 C29 108.7(4) . . ?
C17 C74 C31 115.2(5) . . ?
C31 C74 C29 102.3(4) . . ?
C71 C74 C19 107.0(6) . . ?
C71 C74 C81 118.6(7) . . ?
C81 C74 C19 101.9(6) . . ?
C25 C76 S30 118.32(17) . . ?
C38 C76 S30 121.24(17) . . ?
C38 C76 C25 120.0(2) . . ?
C27 C78 H78A 109.5 . . ?
C27 C78 H78B 109.5 . . ?
C27 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C72 C80 H80 118.9 . . ?
C72 C80 C95 122.1(2) . . ?
C95 C80 H80 118.9 . . ?
C27 C82 H82A 109.5 . . ?
C27 C82 H82B 109.5 . . ?
C27 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C60 C84 H84 119.3 . . ?
C88 C84 C60 121.4(2) . . ?
C88 C84 H84 119.3 . . ?
C64 C86 S24 121.58(18) . . ?
C94 C86 S24 117.60(17) . . ?
C94 C86 C64 120.2(2) . . ?
C54 C88 C62 118.5(2) . . ?
C84 C88 C54 117.5(2) . . ?
C84 C88 C62 124.0(2) . . ?
C58 C90 C94 117.5(2) . . ?
C58 C90 C11 124.3(2) . . ?
C58 C90 C23 113.8(3) . . ?
C94 C90 C11 118.0(2) . . ?
C94 C90 C23 128.3(3) . . ?
O14 C92 C13 105.84(19) . . ?
O14 C92 H92A 110.6 . . ?
O14 C92 H92B 110.6 . . ?
C13 C92 H92A 110.6 . . ?
C13 C92 H92B 110.6 . . ?
H92A C92 H92B 108.7 . . ?
C86 C94 C90 121.6(2) . . ?
C86 C94 H94 119.2 . . ?
C90 C94 H94 119.2 . . ?
C52 C95 C27 121.5(2) . . ?
C52 C95 C80 117.0(2) . . ?
C80 C95 C27 121.5(2) . . ?
C61 O4 C2 113.6(2) . . ?
C70 O10 C7 109.8(3) . . ?
C67 O20 C63 117.0(3) . . ?
O4 C2 H2A 110.4 . . ?
O4 C2 H2B 110.4 . . ?
O4 C2 C7 106.6(3) . . ?
H2A C2 H2B 108.6 . . ?
C7 C2 H2A 110.4 . . ?
C7 C2 H2B 110.4 . . ?
O10 C7 C2 105.8(2) . . ?
O10 C7 H7A 110.6 . . ?
O10 C7 H7B 110.6 . . ?
C2 C7 H7A 110.6 . . ?
C2 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
C62 C15 H15A 109.5 . . ?
C62 C15 H15B 109.5 . . ?
C62 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C74 C17 H17A 109.5 . . ?
C74 C17 H17B 109.5 . . ?
C74 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C74 C29 H29A 109.5 . . ?
C74 C29 H29B 109.5 . . ?
C74 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C74 C31 H31A 109.5 . . ?
C74 C31 H31B 109.5 . . ?
C74 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C62 C33 H33A 109.5 . . ?
C62 C33 H33B 109.5 . . ?
C62 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C59 C35 C61 178.4(4) . . ?
C62 C55 H55A 109.5 . . ?
C62 C55 H55B 109.5 . . ?
C62 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C65 C57 C67 170.9(12) . . ?
C35 C59 H59 180.0 . . ?
O4 C61 C35 112.4(3) . . ?
O4 C61 H61A 109.1 . . ?
O4 C61 H61B 109.1 . . ?
C35 C61 H61A 109.1 . . ?
C35 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
O20 C63 H63A 109.5 . . ?
O20 C63 H63B 109.5 . . ?
O20 C63 C69 110.5(3) . . ?
H63A C63 H63B 108.1 . . ?
C69 C63 H63A 109.5 . . ?
C69 C63 H63B 109.5 . . ?
C57 C65 H65 180.0 . . ?
O20 C67 C57 115.9(4) . . ?
O20 C67 H67A 108.3 . . ?
O20 C67 H67B 108.3 . . ?
C57 C67 H67A 108.3 . . ?
C57 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
O8 C69 C63 107.4(3) . . ?
O8 C69 H69A 110.2 . . ?
O8 C69 H69B 110.2 . . ?
C63 C69 H69A 110.2 . . ?
C63 C69 H69B 110.2 . . ?
H69A C69 H69B 108.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C11 C87 H87A 109.5 . . ?
C11 C87 H87B 109.5 . . ?
C11 C87 H87C 109.5 . . ?
C87 C11 C90 110.3(2) . . ?
C87 C11 C45 109.5 . . ?
C45 C11 C90 110.4(3) . . ?
C89 C11 C90 107.7(2) . . ?
C89 C11 C87 109.5 . . ?
C89 C11 C45 109.5 . . ?
C11 C45 H45A 109.5 . . ?
C11 C45 H45B 109.5 . . ?
C11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C11 C89 H89A 109.5 . . ?
C11 C89 H89B 109.5 . . ?
C11 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C70 O6 C85 135.3(14) . . ?
C37 O12 C9 112.1(8) . . ?
C43 O28 C21 119.6(16) . . ?
C62 C5 H5A 109.5 . . ?
C62 C5 H5B 109.5 . . ?
C62 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O12 C9 H9A 109.7 . . ?
O12 C9 H9B 109.7 . . ?
O12 C9 C41 110.0(6) . . ?
H9A C9 H9B 108.2 . . ?
C41 C9 H9A 109.7 . . ?
C41 C9 H9B 109.7 . . ?
C74 C19 H19A 109.5 . . ?
C74 C19 H19B 109.5 . . ?
C74 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O28 C21 H21A 110.7 . . ?
O28 C21 H21B 110.7 . . ?
O28 C21 C85 105.5(13) . . ?
H21A C21 H21B 108.8 . . ?
C85 C21 H21A 110.7 . . ?
C85 C21 H21B 110.7 . . ?
O12 C37 H37A 109.8 . . ?
O12 C37 H37B 109.8 . . ?
O12 C37 C83 109.6(10) . . ?
H37A C37 H37B 108.2 . . ?
C83 C37 H37A 109.8 . . ?
C83 C37 H37B 109.8 . . ?
C75 C39 H39 180.0 . . ?
O8 C41 C9 102.4(5) . . ?
O8 C41 H41A 111.3 . . ?
O8 C41 H41B 111.3 . . ?
C9 C41 H41A 111.3 . . ?
C9 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
O28 C43 H43A 108.1 . . ?
O28 C43 H43B 108.1 . . ?
O28 C43 C75 116.8(14) . . ?
H43A C43 H43B 107.3 . . ?
C75 C43 H43A 108.1 . . ?
C75 C43 H43B 108.1 . . ?
C74 C71 H71A 109.5 . . ?
C74 C71 H71B 109.5 . . ?
C74 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C62 C73 H73A 109.5 . . ?
C62 C73 H73B 109.5 . . ?
C62 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C39 C75 C43 174.3(14) . . ?
C83 C77 H77 180.0 . . ?
C62 C79 H79A 109.5 . . ?
C62 C79 H79B 109.5 . . ?
C62 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C74 C81 H81A 109.5 . . ?
C74 C81 H81B 109.5 . . ?
C74 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 C37 164(4) . . ?
O6 C85 C21 116.8(10) . . ?
O6 C85 H85A 108.1 . . ?
O6 C85 H85B 108.1 . . ?
C21 C85 H85A 108.1 . . ?
C21 C85 H85B 108.1 . . ?
H85A C85 H85B 107.3 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C23 C91 H91A 109.5 . . ?
C23 C91 H91B 109.5 . . ?
C23 C91 H91C 109.5 . . ?
C91 C23 C90 105.3(5) . . ?
C47 C23 C90 115.0(4) . . ?
C47 C23 C91 109.5 . . ?
C47 C23 C93 109.5 . . ?
C93 C23 C90 108.0(4) . . ?
C93 C23 C91 109.5 . . ?
C23 C47 H47A 109.5 . . ?
C23 C47 H47B 109.5 . . ?
C23 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C23 C93 H93A 109.5 . . ?
C23 C93 H93B 109.5 . . ?
C23 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 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 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_ant696_corr
_database_code_depnum_ccdc_archive 'CCDC 2262203'
loop_
_audit_author_name
_audit_author_address
'Daut Islamov'
;KFU
Russia
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H76 O6 S4'
_chemical_formula_sum            'C58 H76 O6 S4'
_chemical_formula_weight         997.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H76O6S4
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.14781(15)
_cell_length_b                   26.9146(3)
_cell_length_c                   15.17255(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.3359(11)
_cell_angle_gamma                90
_cell_volume                     5368.98(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45212
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      75.8610
_cell_measurement_theta_min      3.3520
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0068
0 1 0 0.0192
-2 1 1 0.0243
2 -1 -1 0.0879
2 0 1 0.0852
-1 0 -1 0.0356
0 1 2 0.0719
0 -1 -2 0.0502

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.9995 -0.0002 0.0509 -0.0201 -0.0168
0.0000 0.9995 0.0002 -0.0509 0.0201 0.0168
-1.9975 1.0014 1.0002 -0.0426 -0.1304 0.2219
1.9975 -1.0014 -1.0002 0.0426 0.1304 -0.2219
1.9993 -0.0022 0.9988 0.0796 0.2389 -0.0451
-1.0001 0.0011 -0.9991 -0.0618 -0.1415 -0.0175
0.0018 0.9993 1.9989 0.0370 0.1085 0.1768
-0.0018 -0.9993 -1.9989 -0.0370 -0.1085 -0.1768

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            97713
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.121
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_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    -24.00  51.00   0.50    4.00    --   46.31 -50.00 151.00  150
  2  ω   -117.00 -91.00   0.50    4.00    --  -47.56 -50.00 151.00   52
  3  ω    -40.00 -15.00   0.50    4.00    --  -47.56  50.00 -61.00   50
  4  ω     95.00 121.00   0.50   16.00    --  103.80  50.00 -61.00   52
  5  ω    133.00 173.00   0.50   16.00    --  103.80  50.00 -61.00   80
  6  ω     31.00  57.00   0.50   16.00    --  103.80 -50.00 151.00   52
  7  ω   -135.00-108.00   0.50   16.00    -- -105.05 -50.00 151.00   54
  8  ω     33.00 119.00   0.50    4.00    --   46.31  50.00 -61.00  172
  9  ω     16.00  94.00   0.50    4.00    --   46.31-125.00 -90.00  156
 10  ω    -16.00  28.00   0.50    4.00    --  -47.56  19.00  90.00   88
 11  ω   -118.00 -33.00   0.50    4.00    --  -47.56 -57.00  30.00  170
 12  ω    -27.00  27.00   0.50    4.00    --  -47.56  19.00  30.00  108
 13  ω   -116.00 -35.00   0.50    4.00    --  -47.56 -37.00  60.00  162
 14  ω   -118.00 -73.00   0.50    4.00    --  -47.56-125.00-120.00   90
 15  ω     85.00 111.00   0.50   16.00    --  103.80  77.00  60.00   52
 16  ω     81.00 107.00   0.50   16.00    --  103.80  77.00   0.00   52
 17  ω     36.00  70.00   0.50   16.00    --  103.80 -61.00  30.00   68
 18  ω     92.00 160.00   0.50   16.00    --  103.80  30.00  30.00  136
 19  ω     91.00 118.00   0.50   16.00    --  103.80  45.00  60.00   54
 20  ω     88.00 113.00   0.50   16.00    --  103.80  61.00   0.00   50
 21  ω     87.00 130.00   0.50   16.00    --  103.80  61.00  30.00   86
 22  ω     81.00 106.00   0.50   16.00    --  103.80  77.00  30.00   50
 23  ω     98.00 177.00   0.50   16.00    --  103.80  61.00 -30.00  158
 24  ω    138.00 164.00   0.50   16.00    --  103.80  77.00   0.00   52
 25  ω     89.00 169.00   0.50   16.00    --  103.80  61.00  90.00  160
 26  ω     68.00 104.00   0.50   16.00    --  103.80 -94.00 -90.00   72
 27  ω     91.00 116.00   0.50   16.00    --  103.80  45.00  30.00   50
 28  ω     35.00  61.00   0.50   16.00    --  103.80 -61.00 -60.00   52
 29  ω    113.00 177.00   0.50   16.00    --  103.80  77.00  30.00  128
 30  ω     32.00  57.00   0.50   16.00    --  103.80 -61.00  60.00   50
 31  ω     87.00 113.00   0.50   16.00    --  103.80  61.00  60.00   52
 32  ω     37.00  68.00   0.50   16.00    --  103.80 -61.00 -30.00   62
 33  ω     31.00  67.00   0.50   16.00    --  103.80 -61.00-150.00   72
 34  ω    126.00 175.00   0.50   16.00    --  103.80  77.00  60.00   98
 35  ω     31.00  69.00   0.50   16.00    --  103.80 -61.00   0.00   76
 36  ω     31.00 112.00   0.50   16.00    --  103.80-125.00-180.00  162
 37  ω     32.00  57.00   0.50   16.00    --  103.80 -94.00 -90.00   50
 38  ω   -111.00 -86.00   0.50   16.00    -- -105.05 -67.00  49.85   50
 39  ω   -108.00 -83.00   0.50   16.00    -- -105.05 -77.00  90.00   50
 40  ω   -174.00-149.00   0.50   16.00    -- -105.05 -67.00  49.85   50
 41  ω   -112.00 -87.00   0.50   16.00    -- -105.05 -65.00  29.08   50
 42  ω   -167.00-141.00   0.50   16.00    -- -105.05 -65.00  29.08   52
 43  ω    -65.00 -37.00   0.50   16.00    -- -105.05  61.00 -30.00   56
 44  ω   -118.00 -91.00   0.50   16.00    -- -105.05 -48.00  11.40   54
 45  ω   -171.00-131.00   0.50   16.00    -- -105.05 -48.00  11.40   80
 46  ω   -177.00 -88.00   0.50   16.00    -- -105.05 -94.00 -90.00  178
 47  ω   -113.00 -88.00   0.50   16.00    -- -105.05 -63.00  68.30   50
 48  ω   -116.00 -91.00   0.50   16.00    -- -105.05 -51.00  41.05   50
 49  ω   -176.00-100.00   0.50   16.00    -- -105.05 -15.00-180.00  152
 50  ω   -135.00 -91.00   0.50   16.00    -- -105.05 -54.00  91.03   88
 51  ω   -133.00 -93.00   0.50   16.00    -- -105.05 -53.00  60.26   80
 52  ω   -116.00 -91.00   0.50   16.00    -- -105.05 -53.00  48.01   50
 53  ω    -71.00 -46.00   0.50   16.00    -- -105.05  61.00 -60.00   50
 54  ω   -111.00 -86.00   0.50   16.00    -- -105.05 -68.00  55.76   50
 55  ω   -177.00-151.00   0.50   16.00    -- -105.05 -68.00  55.76   52
 56  ω   -114.00 -89.00   0.50   16.00    -- -105.05 -67.00  47.01   50
 57  ω   -112.00 -87.00   0.50   16.00    -- -105.05 -67.00  88.91   50
 58  ω   -114.00 -89.00   0.50   16.00    -- -105.05 -61.00  90.00   50
 59  ω   -104.00 -79.00   0.50   16.00    -- -105.05 -86.00  88.50   50
 60  ω   -177.00-128.00   0.50   16.00    -- -105.05 -86.00  88.50   98
 61  ω   -122.00 -89.00   0.50   16.00    -- -105.05 -60.00  78.09   66
 62  ω    -67.00 -40.00   0.50   16.00    -- -105.05  61.00   0.00   54
 63  ω   -169.00-144.00   0.50   16.00    -- -105.05 -67.00  88.91   50
 64  ω   -111.00 -86.00   0.50   16.00    -- -105.05 -68.00  40.57   50
 65  ω   -109.00 -84.00   0.50   16.00    -- -105.05 -77.00  60.00   50
 66  ω   -111.00 -86.00   0.50   16.00    -- -105.05 -67.00 113.73   50
 67  ω    -69.00 -41.00   0.50   16.00    -- -105.05  61.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0178101000
_diffrn_orient_matrix_UB_12      -0.0509253000
_diffrn_orient_matrix_UB_13      0.0439689000
_diffrn_orient_matrix_UB_21      0.0974554000
_diffrn_orient_matrix_UB_22      0.0201315000
_diffrn_orient_matrix_UB_23      0.0441148000
_diffrn_orient_matrix_UB_31      -0.0625418000
_diffrn_orient_matrix_UB_32      0.0168205000
_diffrn_orient_matrix_UB_33      0.0801032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10385
_reflns_number_total             10834
_reflns_odcompleteness_completeness 98.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_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         0.701
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10834
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.068
_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)+(0.0854P)²+7.6789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1691
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8367(11)
 0.1633(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C51-C20
 1.2 with sigma of 0.02
 C16-O34 \\sim O34-C35
 with sigma of 0.001
 C1C-C1B \\sim C29-C27
 with sigma of 0.001
 C96-C71 \\sim C20-C51
 with sigma of 0.001
 C1D-C1B \\sim C30-C27
 with sigma of 0.001
 C1B-C18 \\sim C18-C27
 with sigma of 0.001
 C1A-C1B \\sim C28-C27
 with sigma of 0.001
 C12-C8 \\sim C38-C37
 with sigma of 0.001
 C75-C64 \\sim C64-C65
 with sigma of 0.001
 C66-C64 \\sim C64-C76
 with sigma of 0.001
 C77-C64 \\sim C64-C67
 with sigma of 0.001
 C8-C4 \\sim C36-C38
 with sigma of 0.001
 O49-C48 \\sim C69-O2
 with sigma of 0.001
 C71-C70 \\sim C51-C50
 with sigma of 0.001
 C69-C49 \\sim C48-C47
 with sigma of 0.001
 C4-C16 \\sim C35-C36
 with sigma of 0.001
 C70-O2 \\sim C50-O49
 with sigma of 0.001
 C49-O46 \\sim O46-C47
 with sigma of 0.001
 C23-O1 \\sim C24-O23
 with sigma of 0.001
 C59-C23 \\sim C25-C24
 with sigma of 0.001
 C26-C25 \\sim C59-C68
 with sigma of 0.001
 C22-C34 \\sim C46-C21
 with sigma of 0.001
 C21-O20 \\sim O20-C34
 with sigma of 0.001
 O23-C22 \\sim O1-C46
 with sigma of 0.001
4. Rigid bond restraints
 C1A, C1B, C1C, C1D, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.01
Uanis(C96) = Uanis(C20)
Uanis(C1D) = Uanis(C28)
Uanis(C29) = Uanis(C1A)
Uanis(C1C) = Uanis(C30)
Uanis(C1B) = Uanis(C27)
Uanis(C12) = Uanis(C37)
Uanis(C69) = Uanis(C48)
Uanis(O1) = Uanis(O23)
Uanis(C70) = Uanis(C50)
Uanis(C47) = Uanis(C49)
Uanis(O2) = Uanis(O49)
Uanis(C71) = Uanis(C51)
Uanis(C35) = Uanis(C16)
Uanis(C38) = Uanis(C8)
Uanis(C22) = Uanis(C46)
Uanis(C34) = Uanis(C21)
Uanis(C26) = Uanis(C68)
Uanis(C25) = Uanis(C59)
Uanis(C24) = Uanis(C23)
Uanis(C76) = Uanis(C66)
Uanis(C75) = Uanis(C65)
6. Rigid body (RIGU) restrains
 O49, C20, C47, C48, C50, C51, O2, C49, C69, C70, C71, C96
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O34, C35, C36, C37, C38, C4, C8, C12, C16
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
 C64, C65, C66, C67, C75, C76, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Others
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C16)=Sof(H16A)=Sof(H16B)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(1)
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(2)
 Sof(O1)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(C59)=Sof(C68)=Sof(H68)=1-FVAR(3)
 Sof(O23)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(C26)=Sof(H26)=Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(3)
 Sof(O2)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=
 Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(C96)=Sof(H96)=1-FVAR(4)
 Sof(O49)=Sof(C20)=Sof(H20)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=FVAR(4)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(5)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(5)
8.a Free rotating group:
 C1A(C1B,C1C,C1D)
8.b Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C22(H22A,H22B), C24(H24A,
 H24B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B),
 C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C4(H4A,H4B), C8(H8A,H8B),
 C16(H16A,H16B), C21(H21A,H21B), C23(H23A,H23B), C46(H46A,H46B), C49(H49A,H49B),
  C69(H69A,H69B), C70(H70A,H70B)
8.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C31(H31), C33(H33), C43(H43), C45(H45), C56(H56), C58(H58)
8.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C63(H63A,H63B,
 H63C), C1A(H1AA,H1AB,H1AC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C37(H37A,
 H37B,H37C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C54(H54A,
 H54B,H54C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C)
8.e :
 C20(H20), C26(H26), C68(H68), C96(H96)
;
_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
S4 S 0.55127(6) 0.65060(3) 0.57361(5) 0.02821(17) Uani 1 1 d . . . . .
S8 S 0.14151(6) 0.70395(3) 0.56578(5) 0.02897(17) Uani 1 1 d . . . . .
S12 S 0.12528(6) 0.70250(3) 0.93195(6) 0.03193(18) Uani 1 1 d . . . . .
S16 S 0.53706(6) 0.65584(3) 0.93988(5) 0.03215(18) Uani 1 1 d . . . . .
O20 O 0.47047(15) 0.61907(7) 0.75616(14) 0.0248(4) Uani 1 1 d D . . . .
O34 O 0.36472(17) 0.71421(8) 0.63092(15) 0.0314(5) Uani 1 1 d D . . . .
O46 O 0.14627(17) 0.65502(7) 0.74893(16) 0.0308(5) Uani 1 1 d D . . . .
O59 O 0.35251(18) 0.72005(8) 0.89072(14) 0.0300(5) Uani 1 1 d . . . . .
C1 C 0.5640(2) 0.68179(11) 0.8352(2) 0.0263(6) Uani 1 1 d . . . . .
C2 C 0.5346(2) 0.65943(9) 0.7563(2) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.5719(2) 0.67880(11) 0.67770(19) 0.0244(6) Uani 1 1 d . . . . .
C5 C 0.4196(2) 0.63802(10) 0.56233(19) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.3429(2) 0.67200(10) 0.58406(19) 0.0230(6) Uani 1 1 d . . . . .
C7 C 0.2427(2) 0.66042(10) 0.56084(19) 0.0229(6) Uani 1 1 d . . . . .
C9 C 0.1437(2) 0.73297(10) 0.6709(2) 0.0237(6) Uani 1 1 d . . . . .
C10 C 0.1406(2) 0.70615(9) 0.7493(2) 0.0255(6) Uani 1 1 d . . . . .
C11 C 0.1349(2) 0.73238(10) 0.8283(2) 0.0249(6) Uani 1 1 d . . . . .
C13 C 0.2284(2) 0.66008(10) 0.9384(2) 0.0263(6) Uani 1 1 d . . . . .
C14 C 0.3292(2) 0.67395(10) 0.92393(18) 0.0251(6) Uani 1 1 d . . . . .
C15 C 0.4064(2) 0.64002(11) 0.94259(19) 0.0257(6) Uani 1 1 d . . . . .
C17 C 0.6407(3) 0.71826(12) 0.6785(2) 0.0309(7) Uani 1 1 d . . . . .
H17 H 0.665879 0.730667 0.624222 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6731(3) 0.73977(11) 0.7570(2) 0.0350(7) Uani 1 1 d D . . . .
C19 C 0.6313(3) 0.72208(12) 0.8346(2) 0.0340(7) Uani 1 1 d . . . . .
H19 H 0.648839 0.737688 0.888763 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3950(2) 0.59378(10) 0.51959(19) 0.0239(6) Uani 1 1 d . . . . .
H31 H 0.447960 0.571108 0.505702 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2953(2) 0.58174(10) 0.49658(19) 0.0240(6) Uani 1 1 d . . . . .
C33 C 0.2197(2) 0.61543(10) 0.5189(2) 0.0248(6) Uani 1 1 d . . . . .
H33 H 0.150843 0.607778 0.505365 0.030 Uiso 1 1 calc R U . . .
C39 C 0.2735(2) 0.53294(11) 0.4470(2) 0.0317(7) Uani 1 1 d . . . . .
C40 C 0.3154(3) 0.48887(12) 0.4993(3) 0.0507(11) Uani 1 1 d . . . . .
H40A H 0.279602 0.486348 0.555576 0.076 Uiso 1 1 calc R U . . .
H40B H 0.388198 0.493751 0.510330 0.076 Uiso 1 1 calc R U . . .
H40C H 0.305146 0.458241 0.465433 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1610(3) 0.52540(13) 0.4294(3) 0.0489(10) Uani 1 1 d . . . . .
H41A H 0.151001 0.494935 0.395009 0.073 Uiso 1 1 calc R U . . .
H41B H 0.134221 0.553823 0.396175 0.073 Uiso 1 1 calc R U . . .
H41C H 0.124955 0.522571 0.485499 0.073 Uiso 1 1 calc R U . . .
C42 C 0.3281(4) 0.53511(16) 0.3581(3) 0.0539(11) Uani 1 1 d . . . . .
H42A H 0.401393 0.538998 0.368043 0.081 Uiso 1 1 calc R U . . .
H42B H 0.302463 0.563416 0.323953 0.081 Uiso 1 1 calc R U . . .
H42C H 0.315369 0.504297 0.325425 0.081 Uiso 1 1 calc R U . . .
C43 C 0.1256(2) 0.78421(10) 0.8279(2) 0.0242(6) Uani 1 1 d . . . . .
H43 H 0.120631 0.801385 0.882441 0.029 Uiso 1 1 calc R U . . .
C44 C 0.12356(19) 0.81120(9) 0.7496(2) 0.0226(5) Uani 1 1 d . . . . .
C45 C 0.1348(2) 0.78460(10) 0.6715(2) 0.0232(6) Uani 1 1 d . . . . .
H45 H 0.136389 0.802111 0.617151 0.028 Uiso 1 1 calc R U . . .
C52 C 0.1113(2) 0.86793(9) 0.7474(2) 0.0240(5) Uani 1 1 d . . . . .
C56 C 0.3826(2) 0.59299(11) 0.9761(2) 0.0275(6) Uani 1 1 d . . . . .
H56 H 0.436187 0.570492 0.989479 0.033 Uiso 1 1 calc R U . . .
C57 C 0.2827(3) 0.57836(11) 0.9902(2) 0.0283(6) Uani 1 1 d . . . . .
C58 C 0.2059(3) 0.61263(11) 0.9703(2) 0.0271(6) Uani 1 1 d . . . . .
H58 H 0.136866 0.603454 0.978787 0.033 Uiso 1 1 calc R U . . .
C60 C 0.3598(3) 0.75797(11) 0.9576(2) 0.0393(8) Uani 1 1 d . . . . .
H60A H 0.414043 0.749362 1.000533 0.047 Uiso 1 1 calc R U . . .
H60B H 0.294699 0.760617 0.989665 0.047 Uiso 1 1 calc R U . . .
C61 C 0.3840(3) 0.80639(12) 0.9137(3) 0.0476(10) Uani 1 1 d . . . . .
H61A H 0.334514 0.812422 0.865503 0.057 Uiso 1 1 calc R U . . .
H61B H 0.452692 0.804532 0.887535 0.057 Uiso 1 1 calc R U . . .
C62 C 0.3804(4) 0.84945(14) 0.9788(4) 0.0638(14) Uani 1 1 d . . . . .
H62A H 0.310320 0.852489 1.001778 0.077 Uiso 1 1 calc R U . . .
H62B H 0.425953 0.841953 1.029201 0.077 Uiso 1 1 calc R U . . .
C63 C 0.4114(4) 0.89830(16) 0.9389(6) 0.096(2) Uani 1 1 d . . . . .
H63A H 0.478966 0.895026 0.912709 0.144 Uiso 1 1 calc R U . . .
H63B H 0.413223 0.923860 0.984925 0.144 Uiso 1 1 calc R U . . .
H63C H 0.362106 0.907826 0.893265 0.144 Uiso 1 1 calc R U . . .
C64 C 0.2564(3) 0.52681(12) 1.0284(2) 0.0356(7) Uani 1 1 d D . . . .
O23 O 0.3756(4) 0.51841(17) 0.7251(4) 0.0486(11) Uani 0.651(6) 1 d D . P A 1
O49 O -0.0908(4) 0.58286(19) 0.7050(5) 0.0749(12) Uani 0.707(5) 1 d D . P B 1
C1A C 0.7578(12) 0.8081(5) 0.6744(5) 0.0529(13) Uani 0.296(5) 1 d DG U P C 2
H1AA H 0.797920 0.838686 0.679142 0.079 Uiso 0.296(5) 1 calc R U P C 2
H1AB H 0.698228 0.814092 0.636695 0.079 Uiso 0.296(5) 1 calc R U P C 2
H1AC H 0.799581 0.781790 0.648546 0.079 Uiso 0.296(5) 1 calc R U P C 2
C1B C 0.7226(6) 0.79209(17) 0.7665(6) 0.0363(8) Uani 0.296(5) 1 d DG U P C 2
C1C C 0.6598(8) 0.8341(4) 0.8084(8) 0.0512(11) Uani 0.296(5) 1 d DG U P C 2
H1CA H 0.702003 0.863889 0.814267 0.077 Uiso 0.296(5) 1 calc R U P C 2
H1CB H 0.636468 0.823594 0.866763 0.077 Uiso 0.296(5) 1 calc R U P C 2
H1CC H 0.600773 0.841423 0.770832 0.077 Uiso 0.296(5) 1 calc R U P C 2
C1D C 0.8161(7) 0.7811(4) 0.8249(7) 0.0408(10) Uani 0.296(5) 1 d DG U P C 2
H1DA H 0.855455 0.753975 0.798823 0.061 Uiso 0.296(5) 1 calc R U P C 2
H1DB H 0.793641 0.771459 0.883915 0.061 Uiso 0.296(5) 1 calc R U P C 2
H1DC H 0.858612 0.810932 0.828996 0.061 Uiso 0.296(5) 1 calc R U P C 2
C20 C -0.2063(11) 0.6286(6) 0.8942(8) 0.105(3) Uani 0.707(5) 1 d D . P B 1
H20 H -0.216784 0.637203 0.954194 0.126 Uiso 0.707(5) 1 calc R U P B 1
C22 C 0.4606(5) 0.5298(2) 0.7758(5) 0.0411(14) Uani 0.651(6) 1 d D . P A 1
H22A H 0.504445 0.499888 0.778423 0.049 Uiso 0.651(6) 1 calc R U P A 1
H22B H 0.437692 0.536764 0.836572 0.049 Uiso 0.651(6) 1 calc R U P A 1
C24 C 0.2934(7) 0.5533(4) 0.7394(19) 0.0440(9) Uani 0.651(6) 1 d D . P A 1
H24A H 0.301349 0.583119 0.701929 0.053 Uiso 0.651(6) 1 calc R U P A 1
H24B H 0.290827 0.563716 0.801950 0.053 Uiso 0.651(6) 1 calc R U P A 1
C25 C 0.2014(8) 0.5253(5) 0.7146(8) 0.043(3) Uani 0.651(6) 1 d D . P A 1
C26 C 0.1236(10) 0.5037(10) 0.702(2) 0.076(6) Uani 0.651(6) 1 d D . P A 1
H26 H 0.061508 0.486561 0.691385 0.091 Uiso 0.651(6) 1 calc R U P A 1
C34 C 0.5241(5) 0.57240(15) 0.7459(5) 0.033(2) Uani 0.651(6) 1 d D . P A 1
H34A H 0.587961 0.573341 0.780780 0.040 Uiso 0.651(6) 1 calc R U P A 1
H34B H 0.542136 0.567736 0.683220 0.040 Uiso 0.651(6) 1 calc R U P A 1
C35 C 0.4028(9) 0.7588(2) 0.5887(5) 0.0406(19) Uani 0.504(5) 1 d D . P D 1
H35A H 0.351692 0.773099 0.547753 0.049 Uiso 0.504(5) 1 calc R U P D 1
H35B H 0.466377 0.752095 0.556142 0.049 Uiso 0.504(5) 1 calc R U P D 1
C36 C 0.4218(6) 0.7929(3) 0.6680(7) 0.0384(18) Uani 0.504(5) 1 d D . P D 1
H36A H 0.357665 0.798234 0.700517 0.046 Uiso 0.504(5) 1 calc R U P D 1
H36B H 0.471882 0.777531 0.708581 0.046 Uiso 0.504(5) 1 calc R U P D 1
C37 C 0.4884(8) 0.8777(3) 0.7104(7) 0.0682(19) Uani 0.504(5) 1 d D . P D 1
H37A H 0.515045 0.908945 0.686492 0.102 Uiso 0.504(5) 1 calc R U P D 1
H37B H 0.539888 0.862386 0.748590 0.102 Uiso 0.504(5) 1 calc R U P D 1
H37C H 0.427009 0.884552 0.744639 0.102 Uiso 0.504(5) 1 calc R U P D 1
C38 C 0.4622(7) 0.8422(2) 0.6342(7) 0.0555(15) Uani 0.504(5) 1 d D . P D 1
H38A H 0.410459 0.857905 0.595549 0.067 Uiso 0.504(5) 1 calc R U P D 1
H38B H 0.523890 0.836258 0.598597 0.067 Uiso 0.504(5) 1 calc R U P D 1
C47 C 0.0526(4) 0.62944(17) 0.7729(4) 0.0458(11) Uani 0.707(5) 1 d D . P B 1
H47A H 0.011901 0.650958 0.812083 0.055 Uiso 0.707(5) 1 calc R U P B 1
H47B H 0.069420 0.598610 0.805425 0.055 Uiso 0.707(5) 1 calc R U P B 1
C48 C -0.0092(5) 0.6166(2) 0.6915(5) 0.0590(12) Uani 0.707(5) 1 d D . P B 1
H48A H -0.037360 0.647784 0.666627 0.071 Uiso 0.707(5) 1 calc R U P B 1
H48B H 0.037037 0.602289 0.646981 0.071 Uiso 0.707(5) 1 calc R U P B 1
C50 C -0.1828(6) 0.6054(4) 0.7266(6) 0.0782(16) Uani 0.707(5) 1 d D . P B 1
H50A H -0.239005 0.582801 0.709567 0.094 Uiso 0.707(5) 1 calc R U P B 1
H50B H -0.190145 0.636159 0.691413 0.094 Uiso 0.707(5) 1 calc R U P B 1
C51 C -0.1926(10) 0.6174(5) 0.8167(7) 0.0757(17) Uani 0.707(5) 1 d D . P B 1
C65 C 0.3494(5) 0.4909(2) 1.0224(5) 0.0494(13) Uani 0.716(8) 1 d D . P E 1
H65A H 0.404424 0.503095 1.060527 0.074 Uiso 0.716(8) 1 calc R U P E 1
H65B H 0.373147 0.489373 0.961383 0.074 Uiso 0.716(8) 1 calc R U P E 1
H65C H 0.329057 0.457579 1.041685 0.074 Uiso 0.716(8) 1 calc R U P E 1
C66 C 0.1736(5) 0.5022(2) 0.9729(5) 0.0500(13) Uani 0.716(8) 1 d D . P E 1
H66A H 0.159790 0.468861 0.996045 0.075 Uiso 0.716(8) 1 calc R U P E 1
H66B H 0.196259 0.499622 0.911679 0.075 Uiso 0.716(8) 1 calc R U P E 1
H66C H 0.111375 0.522186 0.975377 0.075 Uiso 0.716(8) 1 calc R U P E 1
C67 C 0.2311(9) 0.5320(4) 1.1241(4) 0.069(2) Uani 0.716(8) 1 d D . P E 1
H67A H 0.229148 0.499047 1.151500 0.103 Uiso 0.716(8) 1 calc R U P E 1
H67B H 0.164470 0.547984 1.130002 0.103 Uiso 0.716(8) 1 calc R U P E 1
H67C H 0.282985 0.552367 1.153358 0.103 Uiso 0.716(8) 1 calc R U P E 1
O1 O 0.3693(6) 0.5217(3) 0.7748(7) 0.0486(11) Uani 0.349(6) 1 d D . P A 2
O2 O -0.0836(8) 0.5748(5) 0.7587(12) 0.0749(12) Uani 0.293(5) 1 d D . P B 2
C4 C 0.4129(6) 0.8023(2) 0.6216(7) 0.0391(19) Uani 0.496(5) 1 d D . P D 2
H4A H 0.368247 0.807336 0.673189 0.047 Uiso 0.496(5) 1 calc R U P D 2
H4B H 0.482057 0.795186 0.644498 0.047 Uiso 0.496(5) 1 calc R U P D 2
C8 C 0.4168(7) 0.8506(2) 0.5701(7) 0.0555(15) Uani 0.496(5) 1 d D . P D 2
H8A H 0.346876 0.860481 0.553078 0.067 Uiso 0.496(5) 1 calc R U P D 2
H8B H 0.456006 0.845355 0.515314 0.067 Uiso 0.496(5) 1 calc R U P D 2
C12 C 0.4662(7) 0.8928(3) 0.6235(8) 0.0682(19) Uani 0.496(5) 1 d D U P D 2
H12A H 0.467785 0.923143 0.587824 0.102 Uiso 0.496(5) 1 calc R U P D 2
H12B H 0.535828 0.883388 0.639892 0.102 Uiso 0.496(5) 1 calc R U P D 2
H12C H 0.426598 0.898809 0.676991 0.102 Uiso 0.496(5) 1 calc R U P D 2
C16 C 0.3752(9) 0.7562(2) 0.5717(5) 0.0406(19) Uani 0.496(5) 1 d D . P D 2
H16A H 0.308703 0.763482 0.543690 0.049 Uiso 0.496(5) 1 calc R U P D 2
H16B H 0.424035 0.747752 0.524576 0.049 Uiso 0.496(5) 1 calc R U P D 2
C21 C 0.5194(10) 0.5719(2) 0.7743(12) 0.033(2) Uani 0.349(6) 1 d D . P A 2
H21A H 0.522641 0.566040 0.838665 0.040 Uiso 0.349(6) 1 calc R U P A 2
H21B H 0.589703 0.572076 0.751192 0.040 Uiso 0.349(6) 1 calc R U P A 2
C23 C 0.2883(12) 0.5525(7) 0.739(4) 0.0440(9) Uani 0.349(6) 1 d D . P A 2
H23A H 0.305349 0.562233 0.678218 0.053 Uiso 0.349(6) 1 calc R U P A 2
H23B H 0.282676 0.583122 0.774954 0.053 Uiso 0.349(6) 1 calc R U P A 2
C27 C 0.7636(3) 0.77703(13) 0.7531(3) 0.0363(8) Uani 0.704(5) 1 d D U P C 1
C28 C 0.7453(5) 0.8152(2) 0.6793(4) 0.0408(10) Uani 0.704(5) 1 d D U P C 1
H28A H 0.744948 0.798228 0.622112 0.061 Uiso 0.704(5) 1 calc R U P C 1
H28B H 0.799626 0.840096 0.680393 0.061 Uiso 0.704(5) 1 calc R U P C 1
H28C H 0.679569 0.831549 0.688276 0.061 Uiso 0.704(5) 1 calc R U P C 1
C29 C 0.7755(6) 0.8048(2) 0.8411(3) 0.0529(13) Uani 0.704(5) 1 d D U P C 1
H29A H 0.710264 0.819819 0.857271 0.079 Uiso 0.704(5) 1 calc R U P C 1
H29B H 0.826923 0.830898 0.835066 0.079 Uiso 0.704(5) 1 calc R U P C 1
H29C H 0.796716 0.781390 0.887135 0.079 Uiso 0.704(5) 1 calc R U P C 1
C30 C 0.8636(3) 0.74978(19) 0.7328(4) 0.0512(11) Uani 0.704(5) 1 d D U P C 1
H30A H 0.880426 0.727243 0.781477 0.077 Uiso 0.704(5) 1 calc R U P C 1
H30B H 0.918448 0.774104 0.725727 0.077 Uiso 0.704(5) 1 calc R U P C 1
H30C H 0.855760 0.730623 0.678239 0.077 Uiso 0.704(5) 1 calc R U P C 1
C46 C 0.4589(8) 0.5319(4) 0.7306(8) 0.0411(14) Uani 0.349(6) 1 d D . P A 2
H46A H 0.442606 0.542154 0.669501 0.049 Uiso 0.349(6) 1 calc R U P A 2
H46B H 0.500479 0.501291 0.727725 0.049 Uiso 0.349(6) 1 calc R U P A 2
C49 C 0.0580(7) 0.6301(4) 0.7107(7) 0.0458(11) Uani 0.293(5) 1 d D . P B 2
H49A H 0.079598 0.607213 0.663318 0.055 Uiso 0.293(5) 1 calc R U P B 2
H49B H 0.010652 0.654875 0.685066 0.055 Uiso 0.293(5) 1 calc R U P B 2
C59 C 0.1900(15) 0.5263(11) 0.739(2) 0.043(3) Uani 0.349(6) 1 d D . P A 2
C68 C 0.112(2) 0.5063(19) 0.722(5) 0.076(6) Uani 0.349(6) 1 d D . P A 2
H68 H 0.048975 0.490310 0.708340 0.091 Uiso 0.349(6) 1 calc R U P A 2
C69 C 0.0057(9) 0.6013(5) 0.7833(9) 0.0590(12) Uani 0.293(5) 1 d D . P B 2
H69A H 0.055155 0.577373 0.808298 0.071 Uiso 0.293(5) 1 calc R U P B 2
H69B H -0.012309 0.624934 0.830728 0.071 Uiso 0.293(5) 1 calc R U P B 2
C70 C -0.1751(12) 0.6009(9) 0.7570(12) 0.0782(16) Uani 0.293(5) 1 d D . P B 2
H70A H -0.232383 0.578548 0.741877 0.094 Uiso 0.293(5) 1 calc R U P B 2
H70B H -0.172570 0.628169 0.713365 0.094 Uiso 0.293(5) 1 calc R U P B 2
C71 C -0.186(3) 0.6199(11) 0.8432(12) 0.0757(17) Uani 0.293(5) 1 d D . P B 2
C75 C 0.3220(12) 0.4856(4) 0.9837(11) 0.0494(13) Uani 0.284(8) 1 d D . P E 2
H75A H 0.394254 0.492520 0.993921 0.074 Uiso 0.284(8) 1 calc R U P E 2
H75B H 0.308010 0.485182 0.920199 0.074 Uiso 0.284(8) 1 calc R U P E 2
H75C H 0.304796 0.453163 1.009016 0.074 Uiso 0.284(8) 1 calc R U P E 2
C76 C 0.1438(5) 0.5144(6) 1.0183(13) 0.0500(13) Uani 0.284(8) 1 d D . P E 2
H76A H 0.131901 0.480129 1.037527 0.075 Uiso 0.284(8) 1 calc R U P E 2
H76B H 0.123586 0.517876 0.956309 0.075 Uiso 0.284(8) 1 calc R U P E 2
H76C H 0.103594 0.537151 1.054472 0.075 Uiso 0.284(8) 1 calc R U P E 2
C77 C 0.2725(14) 0.5302(8) 1.1260(4) 0.041(3) Uani 0.284(8) 1 d D . P E 2
H77A H 0.229652 0.556651 1.150055 0.061 Uiso 0.284(8) 1 calc R U P E 2
H77B H 0.344123 0.537634 1.138484 0.061 Uiso 0.284(8) 1 calc R U P E 2
H77C H 0.254310 0.498453 1.153443 0.061 Uiso 0.284(8) 1 calc R U P E 2
C96 C -0.180(3) 0.6314(15) 0.9215(13) 0.105(3) Uani 0.293(5) 1 d D . P B 2
H96 H -0.175770 0.640220 0.981961 0.126 Uiso 0.293(5) 1 calc R U P B 2
C54 C 0.0141(3) 0.88105(12) 0.6967(3) 0.0384(8) Uani 1 1 d . . . . .
H54A H 0.016510 0.866264 0.637761 0.058 Uiso 1 1 calc R U . . .
H54B H 0.008373 0.917240 0.691558 0.058 Uiso 1 1 calc R U . . .
H54C H -0.044940 0.868061 0.728441 0.058 Uiso 1 1 calc R U . . .
C53 C 0.1052(3) 0.89029(12) 0.8393(2) 0.0412(8) Uani 1 1 d . . . . .
H53A H 0.045368 0.877066 0.869616 0.062 Uiso 1 1 calc R U . . .
H53B H 0.099497 0.926511 0.834794 0.062 Uiso 1 1 calc R U . . .
H53C H 0.166682 0.881704 0.872791 0.062 Uiso 1 1 calc R U . . .
C55 C 0.2014(3) 0.89111(13) 0.6993(3) 0.0516(11) Uani 1 1 d . . . . .
H55A H 0.264849 0.881719 0.729186 0.077 Uiso 1 1 calc R U . . .
H55B H 0.194584 0.927366 0.699481 0.077 Uiso 1 1 calc R U . . .
H55C H 0.202684 0.879107 0.638307 0.077 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
S4 C3 1.772(3) . ?
S4 C5 1.771(3) . ?
S8 C7 1.775(3) . ?
S8 C9 1.776(3) . ?
S12 C11 1.771(3) . ?
S12 C13 1.775(3) . ?
S16 C1 1.773(3) . ?
S16 C15 1.771(3) . ?
O20 C2 1.375(3) . ?
O20 C34 1.449(4) . ?
O20 C21 1.449(4) . ?
O34 C6 1.370(3) . ?
O34 C35 1.450(5) . ?
O34 C16 1.450(5) . ?
O46 C10 1.378(3) . ?
O46 C47 1.459(5) . ?
O46 C49 1.458(5) . ?
O59 C14 1.374(3) . ?
O59 C60 1.442(4) . ?
C1 C2 1.392(4) . ?
C1 C19 1.400(4) . ?
C2 C3 1.394(4) . ?
C3 C17 1.395(4) . ?
C5 C6 1.402(4) . ?
C5 C31 1.393(4) . ?
C6 C7 1.397(4) . ?
C7 C33 1.400(4) . ?
C9 C10 1.393(4) . ?
C9 C45 1.394(4) . ?
C10 C11 1.393(4) . ?
C11 C43 1.400(4) . ?
C13 C14 1.395(4) . ?
C13 C58 1.398(4) . ?
C14 C15 1.394(4) . ?
C15 C56 1.400(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C18 C19 1.387(5) . ?
C18 C1B 1.558(4) . ?
C18 C27 1.558(4) . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.393(4) . ?
C32 C33 1.389(4) . ?
C32 C39 1.540(4) . ?
C33 H33 0.9500 . ?
C39 C40 1.527(5) . ?
C39 C41 1.516(5) . ?
C39 C42 1.533(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.393(4) . ?
C44 C45 1.393(4) . ?
C44 C52 1.536(3) . ?
C45 H45 0.9500 . ?
C52 C54 1.529(4) . ?
C52 C53 1.522(5) . ?
C52 C55 1.528(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(5) . ?
C57 C58 1.399(4) . ?
C57 C64 1.544(4) . ?
C58 H58 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.498(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.523(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.504(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.563(6) . ?
C64 C66 1.524(6) . ?
C64 C67 1.498(6) . ?
C64 C75 1.562(6) . ?
C64 C76 1.524(6) . ?
C64 C77 1.499(6) . ?
O23 C22 1.387(5) . ?
O23 C24 1.449(11) . ?
O49 C48 1.422(7) . ?
O49 C50 1.393(8) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.5370 . ?
C1B C1C 1.5391 . ?
C1B C1D 1.5386 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C20 H20 0.9500 . ?
C20 C51 1.229(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C34 1.491(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.472(8) . ?
C25 C26 1.192(7) . ?
C26 H26 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.534(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C38 1.520(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.537(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.514(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.412(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O1 C23 1.449(11) . ?
O1 C46 1.387(5) . ?
O2 C69 1.422(7) . ?
O2 C70 1.393(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C8 1.520(9) . ?
C4 C16 1.534(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C12 1.537(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C46 1.491(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C59 1.472(8) . ?
C27 C28 1.5371(10) . ?
C27 C29 1.5382(10) . ?
C27 C30 1.5386(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C69 1.514(7) . ?
C59 C68 1.192(7) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.412(11) . ?
C71 C96 1.229(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C96 H96 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
C5 S4 C3 108.19(14) . . ?
C7 S8 C9 108.68(13) . . ?
C11 S12 C13 106.41(14) . . ?
C15 S16 C1 108.33(14) . . ?
C2 O20 C34 112.7(3) . . ?
C2 O20 C21 114.8(6) . . ?
C6 O34 C35 121.9(4) . . ?
C6 O34 C16 110.2(4) . . ?
C10 O46 C47 115.1(3) . . ?
C10 O46 C49 114.7(5) . . ?
C14 O59 C60 113.3(2) . . ?
C2 C1 S16 122.9(2) . . ?
C2 C1 C19 120.1(3) . . ?
C19 C1 S16 116.1(2) . . ?
O20 C2 C1 120.7(3) . . ?
O20 C2 C3 120.8(3) . . ?
C1 C2 C3 118.5(2) . . ?
C2 C3 S4 123.4(2) . . ?
C2 C3 C17 120.6(3) . . ?
C17 C3 S4 115.4(2) . . ?
C6 C5 S4 123.8(2) . . ?
C31 C5 S4 115.6(2) . . ?
C31 C5 C6 120.1(3) . . ?
O34 C6 C5 120.9(3) . . ?
O34 C6 C7 120.7(3) . . ?
C7 C6 C5 118.3(2) . . ?
C6 C7 S8 123.2(2) . . ?
C6 C7 C33 120.6(3) . . ?
C33 C7 S8 115.5(2) . . ?
C10 C9 S8 122.6(2) . . ?
C10 C9 C45 120.5(3) . . ?
C45 C9 S8 116.3(2) . . ?
O46 C10 C9 120.8(3) . . ?
O46 C10 C11 120.8(3) . . ?
C9 C10 C11 118.3(2) . . ?
C10 C11 S12 122.6(2) . . ?
C10 C11 C43 120.4(3) . . ?
C43 C11 S12 116.7(2) . . ?
C14 C13 S12 123.0(2) . . ?
C14 C13 C58 120.2(3) . . ?
C58 C13 S12 116.3(2) . . ?
O59 C14 C13 120.9(3) . . ?
O59 C14 C15 120.1(3) . . ?
C15 C14 C13 119.0(3) . . ?
C14 C15 S16 122.9(2) . . ?
C14 C15 C56 120.1(3) . . ?
C56 C15 S16 116.4(2) . . ?
C3 C17 H17 119.3 . . ?
C18 C17 C3 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C1B 125.6(4) . . ?
C17 C18 C27 117.8(3) . . ?
C19 C18 C17 117.7(3) . . ?
C19 C18 C1B 113.5(4) . . ?
C19 C18 C27 124.0(3) . . ?
C1 C19 H19 119.2 . . ?
C18 C19 C1 121.6(3) . . ?
C18 C19 H19 119.2 . . ?
C5 C31 H31 119.0 . . ?
C5 C31 C32 122.1(3) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C39 119.5(3) . . ?
C33 C32 C31 117.5(3) . . ?
C33 C32 C39 123.0(3) . . ?
C7 C33 H33 119.2 . . ?
C32 C33 C7 121.5(3) . . ?
C32 C33 H33 119.2 . . ?
C40 C39 C32 110.1(3) . . ?
C40 C39 C42 108.5(3) . . ?
C41 C39 C32 112.3(3) . . ?
C41 C39 C40 109.6(3) . . ?
C41 C39 C42 108.1(3) . . ?
C42 C39 C32 108.1(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C11 C43 H43 119.2 . . ?
C44 C43 C11 121.6(3) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C52 122.6(3) . . ?
C45 C44 C43 117.1(2) . . ?
C45 C44 C52 120.3(3) . . ?
C9 C45 H45 119.1 . . ?
C44 C45 C9 121.8(3) . . ?
C44 C45 H45 119.1 . . ?
C54 C52 C44 109.1(2) . . ?
C53 C52 C44 112.3(3) . . ?
C53 C52 C54 108.7(3) . . ?
C53 C52 C55 108.8(3) . . ?
C55 C52 C44 109.6(2) . . ?
C55 C52 C54 108.3(3) . . ?
C15 C56 H56 119.1 . . ?
C57 C56 C15 121.7(3) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 117.5(3) . . ?
C56 C57 C64 121.8(3) . . ?
C58 C57 C64 120.6(3) . . ?
C13 C58 C57 121.5(3) . . ?
C13 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
O59 C60 H60A 110.0 . . ?
O59 C60 H60B 110.0 . . ?
O59 C60 C61 108.4(3) . . ?
H60A C60 H60B 108.4 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
C60 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C60 C61 C62 111.5(4) . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C61 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 C61 113.3(5) . . ?
C63 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C64 C65 110.9(3) . . ?
C57 C64 C75 110.5(7) . . ?
C66 C64 C57 110.2(3) . . ?
C66 C64 C65 104.8(4) . . ?
C67 C64 C57 109.4(5) . . ?
C67 C64 C65 107.0(5) . . ?
C67 C64 C66 114.4(6) . . ?
C76 C64 C57 112.3(6) . . ?
C76 C64 C75 109.8(10) . . ?
C77 C64 C57 106.6(9) . . ?
C77 C64 C75 113.4(11) . . ?
C77 C64 C76 104.2(10) . . ?
C22 O23 C24 111.9(9) . . ?
C50 O49 C48 114.3(6) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B C18 107.3(7) . . ?
C1A C1B C1C 109.5 . . ?
C1A C1B C1D 109.5 . . ?
C1C C1B C18 118.5(7) . . ?
C1D C1B C18 102.2(5) . . ?
C1D C1B C1C 109.4 . . ?
C1B C1C H1CA 109.5 . . ?
C1B C1C H1CB 109.5 . . ?
C1B C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C1B C1D H1DA 109.5 . . ?
C1B C1D H1DB 109.5 . . ?
C1B C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C51 C20 H20 180.0 . . ?
O23 C22 H22A 108.1 . . ?
O23 C22 H22B 108.1 . . ?
O23 C22 C34 116.8(7) . . ?
H22A C22 H22B 107.3 . . ?
C34 C22 H22A 108.1 . . ?
C34 C22 H22B 108.1 . . ?
O23 C24 H24A 111.0 . . ?
O23 C24 H24B 111.0 . . ?
O23 C24 C25 104.0(11) . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C26 C25 C24 174(2) . . ?
C25 C26 H26 180.0 . . ?
O20 C34 C22 111.2(5) . . ?
O20 C34 H34A 109.4 . . ?
O20 C34 H34B 109.4 . . ?
C22 C34 H34A 109.4 . . ?
C22 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O34 C35 H35A 111.4 . . ?
O34 C35 H35B 111.4 . . ?
O34 C35 C36 101.8(5) . . ?
H35A C35 H35B 109.3 . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C38 C36 C35 108.3(7) . . ?
C38 C36 H36A 110.0 . . ?
C38 C36 H36B 110.0 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C36 C38 C37 111.5(8) . . ?
C36 C38 H38A 109.3 . . ?
C36 C38 H38B 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
O46 C47 H47A 109.5 . . ?
O46 C47 H47B 109.5 . . ?
O46 C47 C48 110.8(4) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
O49 C48 C47 115.5(6) . . ?
O49 C48 H48A 108.4 . . ?
O49 C48 H48B 108.4 . . ?
C47 C48 H48A 108.4 . . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
O49 C50 H50A 108.7 . . ?
O49 C50 H50B 108.7 . . ?
O49 C50 C51 114.4(8) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C20 C51 C50 176.8(12) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C46 O1 C23 109.4(18) . . ?
C70 O2 C69 117.6(14) . . ?
H4A C4 H4B 107.3 . . ?
C8 C4 H4A 108.1 . . ?
C8 C4 H4B 108.1 . . ?
C8 C4 C16 116.8(8) . . ?
C16 C4 H4A 108.1 . . ?
C16 C4 H4B 108.1 . . ?
C4 C8 H8A 109.2 . . ?
C4 C8 H8B 109.2 . . ?
C4 C8 C12 112.1(8) . . ?
H8A C8 H8B 107.9 . . ?
C12 C8 H8A 109.2 . . ?
C12 C8 H8B 109.2 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O34 C16 C4 110.8(6) . . ?
O34 C16 H16A 109.5 . . ?
O34 C16 H16B 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O20 C21 H21A 110.1 . . ?
O20 C21 H21B 110.1 . . ?
O20 C21 C46 108.2(8) . . ?
H21A C21 H21B 108.4 . . ?
C46 C21 H21A 110.1 . . ?
C46 C21 H21B 110.1 . . ?
O1 C23 H23A 109.3 . . ?
O1 C23 H23B 109.3 . . ?
O1 C23 C59 111.6(19) . . ?
H23A C23 H23B 108.0 . . ?
C59 C23 H23A 109.3 . . ?
C59 C23 H23B 109.3 . . ?
C28 C27 C18 110.0(4) . . ?
C28 C27 C29 108.8(4) . . ?
C28 C27 C30 107.7(4) . . ?
C29 C27 C18 110.7(4) . . ?
C29 C27 C30 108.8(5) . . ?
C30 C27 C18 110.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C46 C21 112.4(12) . . ?
O1 C46 H46A 109.1 . . ?
O1 C46 H46B 109.1 . . ?
C21 C46 H46A 109.1 . . ?
C21 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
O46 C49 H49A 110.1 . . ?
O46 C49 H49B 110.1 . . ?
O46 C49 C69 108.1(7) . . ?
H49A C49 H49B 108.4 . . ?
C69 C49 H49A 110.1 . . ?
C69 C49 H49B 110.1 . . ?
C68 C59 C23 167(5) . . ?
C59 C68 H68 180.0 . . ?
O2 C69 C49 116.4(11) . . ?
O2 C69 H69A 108.2 . . ?
O2 C69 H69B 108.2 . . ?
C49 C69 H69A 108.2 . . ?
C49 C69 H69B 108.2 . . ?
H69A C69 H69B 107.3 . . ?
O2 C70 H70A 110.8 . . ?
O2 C70 H70B 110.8 . . ?
O2 C70 C71 104.9(19) . . ?
H70A C70 H70B 108.8 . . ?
C71 C70 H70A 110.8 . . ?
C71 C70 H70B 110.8 . . ?
C96 C71 C70 168(3) . . ?
C64 C75 H75A 109.5 . . ?
C64 C75 H75B 109.5 . . ?
C64 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C64 C76 H76A 109.5 . . ?
C64 C76 H76B 109.5 . . ?
C64 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C64 C77 H77A 109.5 . . ?
C64 C77 H77B 109.5 . . ?
C64 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C71 C96 H96 180.0 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
S4 C3 C17 C18 -172.2(3) . . . . ?
S4 C5 C6 O34 -12.2(4) . . . . ?
S4 C5 C6 C7 171.2(2) . . . . ?
S4 C5 C31 C32 -172.2(2) . . . . ?
S8 C7 C33 C32 168.5(2) . . . . ?
S8 C9 C10 O46 6.8(4) . . . . ?
S8 C9 C10 C11 -175.3(2) . . . . ?
S8 C9 C45 C44 172.4(2) . . . . ?
S12 C11 C43 C44 -174.6(2) . . . . ?
S12 C13 C14 O59 -9.9(4) . . . . ?
S12 C13 C14 C15 170.9(2) . . . . ?
S12 C13 C58 C57 -170.8(2) . . . . ?
S16 C1 C2 O20 9.0(4) . . . . ?
S16 C1 C2 C3 -170.8(2) . . . . ?
S16 C1 C19 C18 167.9(3) . . . . ?
S16 C15 C56 C57 173.1(2) . . . . ?
O20 C2 C3 S4 -6.3(4) . . . . ?
O20 C2 C3 C17 -176.9(3) . . . . ?
O20 C21 C46 O1 -74.7(16) . . . . ?
O34 C6 C7 S8 15.1(4) . . . . ?
O34 C6 C7 C33 -175.1(3) . . . . ?
O34 C35 C36 C38 -179.8(7) . . . . ?
O46 C10 C11 S12 -4.7(4) . . . . ?
O46 C10 C11 C43 -177.8(3) . . . . ?
O46 C47 C48 O49 167.4(5) . . . . ?
O46 C49 C69 O2 179.3(11) . . . . ?
O59 C14 C15 S16 8.8(4) . . . . ?
O59 C14 C15 C56 -179.7(3) . . . . ?
O59 C60 C61 C62 173.1(3) . . . . ?
C1 S16 C15 C14 -54.5(3) . . . . ?
C1 S16 C15 C56 133.7(2) . . . . ?
C1 C2 C3 S4 173.5(2) . . . . ?
C1 C2 C3 C17 2.9(4) . . . . ?
C2 O20 C34 C22 160.8(5) . . . . ?
C2 O20 C21 C46 -152.6(9) . . . . ?
C2 C1 C19 C18 -2.2(5) . . . . ?
C2 C3 C17 C18 -0.8(5) . . . . ?
C3 S4 C5 C6 45.2(3) . . . . ?
C3 S4 C5 C31 -142.6(2) . . . . ?
C3 C17 C18 C19 -2.7(5) . . . . ?
C3 C17 C18 C1B -161.1(5) . . . . ?
C3 C17 C18 C27 169.4(3) . . . . ?
C5 S4 C3 C2 50.1(3) . . . . ?
C5 S4 C3 C17 -138.8(2) . . . . ?
C5 C6 C7 S8 -168.3(2) . . . . ?
C5 C6 C7 C33 1.5(4) . . . . ?
C5 C31 C32 C33 -0.8(4) . . . . ?
C5 C31 C32 C39 178.2(3) . . . . ?
C6 O34 C35 C36 -176.2(5) . . . . ?
C6 O34 C16 C4 -172.8(6) . . . . ?
C6 C5 C31 C32 0.4(5) . . . . ?
C6 C7 C33 C32 -2.0(5) . . . . ?
C7 S8 C9 C10 -55.4(3) . . . . ?
C7 S8 C9 C45 133.0(2) . . . . ?
C9 S8 C7 C6 -49.9(3) . . . . ?
C9 S8 C7 C33 139.8(2) . . . . ?
C9 C10 C11 S12 177.4(2) . . . . ?
C9 C10 C11 C43 4.2(4) . . . . ?
C10 O46 C47 C48 93.5(5) . . . . ?
C10 O46 C49 C69 -114.1(9) . . . . ?
C10 C9 C45 C44 0.6(4) . . . . ?
C10 C11 C43 C44 -1.1(5) . . . . ?
C11 S12 C13 C14 52.7(3) . . . . ?
C11 S12 C13 C58 -135.5(2) . . . . ?
C11 C43 C44 C45 -2.2(4) . . . . ?
C11 C43 C44 C52 178.7(3) . . . . ?
C13 S12 C11 C10 54.0(3) . . . . ?
C13 S12 C11 C43 -132.6(2) . . . . ?
C13 C14 C15 S16 -172.0(2) . . . . ?
C13 C14 C15 C56 -0.6(4) . . . . ?
C14 O59 C60 C61 -179.2(3) . . . . ?
C14 C13 C58 C57 1.2(5) . . . . ?
C14 C15 C56 C57 1.1(5) . . . . ?
C15 S16 C1 C2 -49.3(3) . . . . ?
C15 S16 C1 C19 140.9(3) . . . . ?
C15 C56 C57 C58 -0.5(5) . . . . ?
C15 C56 C57 C64 -179.1(3) . . . . ?
C17 C18 C19 C1 4.2(5) . . . . ?
C17 C18 C1B C1A -16.7(6) . . . . ?
C17 C18 C1B C1C 107.9(6) . . . . ?
C17 C18 C1B C1D -131.8(5) . . . . ?
C17 C18 C27 C28 48.5(5) . . . . ?
C17 C18 C27 C29 168.8(4) . . . . ?
C17 C18 C27 C30 -70.4(5) . . . . ?
C19 C1 C2 O20 178.4(3) . . . . ?
C19 C1 C2 C3 -1.4(4) . . . . ?
C19 C18 C1B C1A -175.8(5) . . . . ?
C19 C18 C1B C1C -51.2(6) . . . . ?
C19 C18 C1B C1D 69.1(6) . . . . ?
C19 C18 C27 C28 -139.9(4) . . . . ?
C19 C18 C27 C29 -19.6(6) . . . . ?
C19 C18 C27 C30 101.2(5) . . . . ?
C31 C5 C6 O34 175.9(3) . . . . ?
C31 C5 C6 C7 -0.7(4) . . . . ?
C31 C32 C33 C7 1.6(4) . . . . ?
C31 C32 C39 C40 56.2(4) . . . . ?
C31 C32 C39 C41 178.6(3) . . . . ?
C31 C32 C39 C42 -62.1(4) . . . . ?
C33 C32 C39 C40 -124.8(4) . . . . ?
C33 C32 C39 C41 -2.4(5) . . . . ?
C33 C32 C39 C42 116.8(4) . . . . ?
C39 C32 C33 C7 -177.4(3) . . . . ?
C43 C44 C45 C9 2.5(4) . . . . ?
C43 C44 C52 C54 -118.9(3) . . . . ?
C43 C44 C52 C53 1.7(4) . . . . ?
C43 C44 C52 C55 122.7(3) . . . . ?
C45 C9 C10 O46 178.1(3) . . . . ?
C45 C9 C10 C11 -4.0(4) . . . . ?
C45 C44 C52 C54 62.1(4) . . . . ?
C45 C44 C52 C53 -177.3(3) . . . . ?
C45 C44 C52 C55 -56.3(4) . . . . ?
C52 C44 C45 C9 -178.5(3) . . . . ?
C56 C57 C58 C13 -0.7(5) . . . . ?
C56 C57 C64 C65 -16.0(5) . . . . ?
C56 C57 C64 C66 -131.6(4) . . . . ?
C56 C57 C64 C67 101.8(6) . . . . ?
C56 C57 C64 C75 -43.8(9) . . . . ?
C56 C57 C64 C76 -166.7(9) . . . . ?
C56 C57 C64 C77 79.8(9) . . . . ?
C58 C13 C14 O59 178.6(3) . . . . ?
C58 C13 C14 C15 -0.6(4) . . . . ?
C58 C57 C64 C65 165.5(4) . . . . ?
C58 C57 C64 C66 49.9(5) . . . . ?
C58 C57 C64 C67 -76.7(6) . . . . ?
C58 C57 C64 C75 137.7(8) . . . . ?
C58 C57 C64 C76 14.8(10) . . . . ?
C58 C57 C64 C77 -98.7(9) . . . . ?
C60 O59 C14 C13 85.3(4) . . . . ?
C60 O59 C14 C15 -95.5(3) . . . . ?
C60 C61 C62 C63 175.9(4) . . . . ?
C64 C57 C58 C13 177.9(3) . . . . ?
O23 C22 C34 O20 68.6(9) . . . . ?
C1B C18 C19 C1 165.1(4) . . . . ?
C22 O23 C24 C25 -156.0(12) . . . . ?
C24 O23 C22 C34 -75.9(12) . . . . ?
C34 O20 C2 C1 -99.9(4) . . . . ?
C34 O20 C2 C3 79.9(4) . . . . ?
C35 O34 C6 C5 83.2(6) . . . . ?
C35 O34 C6 C7 -100.3(6) . . . . ?
C35 C36 C38 C37 -177.1(8) . . . . ?
C47 O46 C10 C9 -110.2(4) . . . . ?
C47 O46 C10 C11 71.9(4) . . . . ?
C48 O49 C50 C51 -82.8(10) . . . . ?
C50 O49 C48 C47 89.7(8) . . . . ?
O1 C23 C59 C68 -118(16) . . . . ?
O2 C70 C71 C96 -7(15) . . . . ?
C8 C4 C16 O34 -173.7(7) . . . . ?
C16 O34 C6 C5 98.1(6) . . . . ?
C16 O34 C6 C7 -85.4(6) . . . . ?
C16 C4 C8 C12 -173.9(8) . . . . ?
C21 O20 C2 C1 -81.2(9) . . . . ?
C21 O20 C2 C3 98.6(9) . . . . ?
C23 O1 C46 C21 91(2) . . . . ?
C27 C18 C19 C1 -167.4(3) . . . . ?
C46 O1 C23 C59 145(3) . . . . ?
C49 O46 C10 C9 -68.3(6) . . . . ?
C49 O46 C10 C11 113.8(6) . . . . ?
C69 O2 C70 C71 -58(2) . . . . ?
C70 O2 C69 C49 -84(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 2.747
_oxdiff_exptl_absorpt_empirical_full_min 0.573
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8367(11)
2 0.1633(11)

