# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_6b_ch2cl2
_database_code_depnum_ccdc_archive 'CCDC 2386016'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C92 H80 O12'
_chemical_formula_sum            'C93 H82 Cl2 O12'
_chemical_formula_weight         1462.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0383(4)
_cell_length_b                   15.1570(5)
_cell_length_c                   20.5626(7)
_cell_angle_alpha                82.547(2)
_cell_angle_beta                 78.9260(10)
_cell_angle_gamma                81.9300(10)
_cell_volume                     3926.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44774
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.612
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9085
_reflns_number_total             13759
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         13759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+4.0985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1636
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C29(H29A,H29B), C30(H30A,H30B), C37(H37A,H37B), C38(H38A,
 H38B), C45(H45A,H45B), C46(H46A,H46B), C53(H53A,H53B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C17(H17), C20(H20), C24(H24), C27(H27),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C64(H64), C65(H65),
  C66(H66), C67(H67), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
 C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C89(H89),
  C90(H90), C91(H91)
2.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C84(H84A,H84B,H84C), C92(H92A,H92B,
 H92C)
;
_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
Cl1 Cl 0.64312(11) 0.21640(13) 0.22480(8) 0.1243(6) Uani 1 1 d . . . . .
Cl2 Cl 0.79066(15) 0.34255(13) 0.18338(17) 0.2304(15) Uani 1 1 d . . . . .
C93 C 0.7665(5) 0.2382(4) 0.1827(4) 0.159(3) Uani 1 1 d . . . . .
H93A H 0.820290 0.196805 0.202981 0.191 Uiso 1 1 calc R U . . .
H93B H 0.773760 0.225708 0.135868 0.191 Uiso 1 1 calc R U . . .
O1 O 0.14976(14) 0.11781(13) 0.29365(10) 0.0380(5) Uani 1 1 d . . . . .
O2 O 0.07822(17) 0.03573(15) 0.38604(12) 0.0522(6) Uani 1 1 d . . . . .
O3 O 0.17983(14) 0.34527(13) 0.42958(10) 0.0418(5) Uani 1 1 d . . . . .
O4 O 0.35434(13) 0.46233(12) 0.49067(9) 0.0299(4) Uani 1 1 d . . . . .
O5 O 0.18227(16) 0.51588(15) 0.49726(10) 0.0490(6) Uani 1 1 d . . . . .
O6 O 0.38921(16) 0.65948(12) 0.28545(10) 0.0399(5) Uani 1 1 d . . . . .
O7 O 0.18654(15) 0.51224(12) 0.24766(10) 0.0375(5) Uani 1 1 d . . . . .
O8 O 0.1426(2) 0.61662(18) 0.16762(13) 0.0824(9) Uani 1 1 d . . . . .
O9 O 0.18714(14) 0.27447(13) 0.11303(11) 0.0432(5) Uani 1 1 d . . . . .
O10 O 0.35094(14) 0.10888(13) 0.01402(9) 0.0354(5) Uani 1 1 d . . . . .
O11 O 0.17319(15) 0.12064(14) 0.03008(10) 0.0462(5) Uani 1 1 d . . . . .
O12 O 0.31598(17) -0.08724(12) 0.21968(10) 0.0435(5) Uani 1 1 d . . . . .
C1 C 0.31605(19) 0.12553(17) 0.32636(13) 0.0266(6) Uani 1 1 d . . . . .
C2 C 0.2104(2) 0.15686(18) 0.32926(13) 0.0306(6) Uani 1 1 d . . . . .
C3 C 0.1623(2) 0.22981(19) 0.36250(14) 0.0349(7) Uani 1 1 d . . . . .
H3 H 0.089271 0.248558 0.364135 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2210(2) 0.27497(17) 0.39315(13) 0.0297(6) Uani 1 1 d . . . . .
C5 C 0.32924(19) 0.24987(16) 0.38905(12) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.37356(19) 0.17564(16) 0.35551(12) 0.0255(6) Uani 1 1 d . . . . .
H6 H 0.447079 0.158133 0.352299 0.031 Uiso 1 1 calc R U . . .
C7 C 0.39120(19) 0.30552(17) 0.41995(13) 0.0268(6) Uani 1 1 d . . . . .
H7 H 0.355677 0.309154 0.467322 0.032 Uiso 1 1 calc R U . . .
C8 C 0.38740(18) 0.40075(17) 0.38552(13) 0.0255(6) Uani 1 1 d . . . . .
C9 C 0.36947(19) 0.47521(17) 0.42066(13) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.3709(2) 0.56159(17) 0.38950(14) 0.0307(6) Uani 1 1 d . . . . .
H10 H 0.361562 0.610830 0.415171 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3858(2) 0.57584(17) 0.32087(14) 0.0306(6) Uani 1 1 d . . . . .
C12 C 0.39854(19) 0.50334(17) 0.28275(13) 0.0281(6) Uani 1 1 d . . . . .
C13 C 0.40093(19) 0.41793(17) 0.31633(13) 0.0285(6) Uani 1 1 d . . . . .
H13 H 0.412428 0.368365 0.290817 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4048(2) 0.51922(17) 0.20753(13) 0.0302(6) Uani 1 1 d . . . . .
H14 H 0.365787 0.579743 0.197952 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3484(2) 0.45234(17) 0.18278(13) 0.0279(6) Uani 1 1 d . . . . .
C16 C 0.2401(2) 0.45360(17) 0.20078(14) 0.0314(6) Uani 1 1 d . . . . .
C17 C 0.1833(2) 0.39585(18) 0.17998(14) 0.0342(7) Uani 1 1 d . . . . .
H17 H 0.109177 0.399241 0.193902 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2359(2) 0.33284(18) 0.13850(14) 0.0326(6) Uani 1 1 d . . . . .
C19 C 0.3460(2) 0.32512(17) 0.12027(13) 0.0276(6) Uani 1 1 d . . . . .
C20 C 0.3988(2) 0.38528(17) 0.14275(13) 0.0277(6) Uani 1 1 d . . . . .
H20 H 0.473252 0.380739 0.130322 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4008(2) 0.25170(17) 0.07768(13) 0.0285(6) Uani 1 1 d . . . . .
H21 H 0.369915 0.259736 0.036067 0.034 Uiso 1 1 calc R U . . .
C22 C 0.37942(19) 0.15957(17) 0.11384(13) 0.0278(6) Uani 1 1 d . . . . .
C23 C 0.3524(2) 0.09291(18) 0.08280(13) 0.0310(6) Uani 1 1 d . . . . .
C24 C 0.3325(2) 0.00973(18) 0.11551(14) 0.0338(7) Uani 1 1 d . . . . .
H24 H 0.315767 -0.034958 0.092175 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3373(2) -0.00752(17) 0.18279(14) 0.0313(6) Uani 1 1 d . . . . .
C26 C 0.36313(19) 0.05830(17) 0.21707(13) 0.0272(6) Uani 1 1 d . . . . .
C27 C 0.38449(19) 0.13960(17) 0.18122(13) 0.0271(6) Uani 1 1 d . . . . .
H27 H 0.403575 0.183978 0.203806 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3625(2) 0.04195(17) 0.29162(13) 0.0290(6) Uani 1 1 d . . . . .
H28 H 0.313492 -0.004164 0.309435 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4705(2) 0.00121(18) 0.30824(14) 0.0329(6) Uani 1 1 d . . . . .
H29A H 0.500593 -0.046708 0.279224 0.040 Uiso 1 1 calc R U . . .
H29B H 0.518650 0.048109 0.298704 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4633(2) -0.0378(2) 0.38118(15) 0.0424(8) Uani 1 1 d . . . . .
H30A H 0.428267 0.009506 0.409648 0.051 Uiso 1 1 calc R U . . .
H30B H 0.417863 -0.086647 0.389494 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5667(2) -0.07417(18) 0.40260(14) 0.0358(7) Uani 1 1 d . . . . .
C32 C 0.6138(3) -0.1597(2) 0.39104(16) 0.0469(8) Uani 1 1 d . . . . .
H32 H 0.580786 -0.195439 0.368448 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7074(3) -0.1944(2) 0.4114(2) 0.0608(10) Uani 1 1 d . . . . .
H33 H 0.738747 -0.252913 0.402150 0.073 Uiso 1 1 calc R U . . .
C34 C 0.7551(3) -0.1441(3) 0.44518(18) 0.0656(12) Uani 1 1 d . . . . .
H34 H 0.818989 -0.168166 0.460003 0.079 Uiso 1 1 calc R U . . .
C35 C 0.7101(3) -0.0589(3) 0.45747(18) 0.0639(10) Uani 1 1 d . . . . .
H35 H 0.742638 -0.023883 0.480938 0.077 Uiso 1 1 calc R U . . .
C36 C 0.6175(3) -0.0244(2) 0.43558(17) 0.0495(8) Uani 1 1 d . . . . .
H36 H 0.587846 0.035090 0.443352 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5203(2) 0.25442(18) 0.05700(14) 0.0329(6) Uani 1 1 d . . . . .
H37A H 0.533522 0.316017 0.037863 0.039 Uiso 1 1 calc R U . . .
H37B H 0.553352 0.239906 0.097182 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5724(2) 0.1890(2) 0.00592(15) 0.0384(7) Uani 1 1 d . . . . .
H38A H 0.542983 0.131162 0.018813 0.046 Uiso 1 1 calc R U . . .
H38B H 0.555365 0.213328 -0.038312 0.046 Uiso 1 1 calc R U . . .
C39 C 0.6899(2) 0.17284(19) 0.00080(14) 0.0370(7) Uani 1 1 d . . . . .
C40 C 0.7358(2) 0.0959(2) 0.03368(16) 0.0443(8) Uani 1 1 d . . . . .
H40 H 0.692169 0.053642 0.058656 0.053 Uiso 1 1 calc R U . . .
C41 C 0.8435(3) 0.0796(2) 0.03084(18) 0.0532(9) Uani 1 1 d . . . . .
H41 H 0.873291 0.025897 0.052974 0.064 Uiso 1 1 calc R U . . .
C42 C 0.9071(3) 0.1404(3) -0.0037(2) 0.0640(10) Uani 1 1 d . . . . .
H42 H 0.980903 0.130090 -0.004775 0.077 Uiso 1 1 calc R U . . .
C43 C 0.8631(3) 0.2176(3) -0.0373(2) 0.0692(12) Uani 1 1 d . . . . .
H43 H 0.907090 0.259936 -0.061804 0.083 Uiso 1 1 calc R U . . .
C44 C 0.7556(2) 0.2329(2) -0.03534(17) 0.0527(9) Uani 1 1 d . . . . .
H44 H 0.726402 0.285443 -0.059089 0.063 Uiso 1 1 calc R U . . .
C45 C 0.5195(2) 0.52371(19) 0.17184(14) 0.0343(7) Uani 1 1 d . . . . .
H45A H 0.553623 0.560408 0.195977 0.041 Uiso 1 1 calc R U . . .
H45B H 0.557713 0.462470 0.173917 0.041 Uiso 1 1 calc R U . . .
C46 C 0.5298(2) 0.5633(2) 0.09880(15) 0.0426(8) Uani 1 1 d . . . . .
H46A H 0.487121 0.532474 0.075949 0.051 Uiso 1 1 calc R U . . .
H46B H 0.501428 0.627546 0.096790 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6421(2) 0.5544(2) 0.06277(14) 0.0401(7) Uani 1 1 d . . . . .
C48 C 0.6776(3) 0.4914(2) 0.01773(17) 0.0542(9) Uani 1 1 d . . . . .
H48 H 0.629599 0.454671 0.008942 0.065 Uiso 1 1 calc R U . . .
C49 C 0.7806(3) 0.4806(3) -0.01460(19) 0.0706(11) Uani 1 1 d . . . . .
H49 H 0.802812 0.437419 -0.045576 0.085 Uiso 1 1 calc R U . . .
C50 C 0.8504(3) 0.5321(3) -0.0020(2) 0.0762(13) Uani 1 1 d . . . . .
H50 H 0.921627 0.524580 -0.023934 0.091 Uiso 1 1 calc R U . . .
C51 C 0.8180(3) 0.5952(3) 0.0426(2) 0.0751(12) Uani 1 1 d . . . . .
H51 H 0.866932 0.631173 0.051349 0.090 Uiso 1 1 calc R U . . .
C52 C 0.7143(3) 0.6063(2) 0.07464(18) 0.0565(9) Uani 1 1 d . . . . .
H52 H 0.692415 0.650052 0.105188 0.068 Uiso 1 1 calc R U . . .
C53 C 0.5055(2) 0.26383(17) 0.42094(14) 0.0307(6) Uani 1 1 d . . . . .
H53A H 0.505136 0.201793 0.443030 0.037 Uiso 1 1 calc R U . . .
H53B H 0.542848 0.260569 0.374448 0.037 Uiso 1 1 calc R U . . .
C54 C 0.5662(2) 0.31533(19) 0.45660(16) 0.0393(7) Uani 1 1 d . . . . .
H54A H 0.567426 0.377386 0.434650 0.047 Uiso 1 1 calc R U . . .
H54B H 0.529895 0.318299 0.503340 0.047 Uiso 1 1 calc R U . . .
C55 C 0.6777(2) 0.27115(18) 0.45566(15) 0.0358(7) Uani 1 1 d . . . . .
C56 C 0.7561(2) 0.2885(2) 0.40193(18) 0.0550(9) Uani 1 1 d . . . . .
H56 H 0.740856 0.331580 0.366117 0.066 Uiso 1 1 calc R U . . .
C57 C 0.8561(3) 0.2443(3) 0.3996(2) 0.0717(12) Uani 1 1 d . . . . .
H57 H 0.908860 0.256709 0.361938 0.086 Uiso 1 1 calc R U . . .
C58 C 0.8806(3) 0.1829(3) 0.4505(2) 0.0659(11) Uani 1 1 d . . . . .
H58 H 0.950263 0.153584 0.448666 0.079 Uiso 1 1 calc R U . . .
C59 C 0.8043(3) 0.1639(2) 0.5040(2) 0.0612(10) Uani 1 1 d . . . . .
H59 H 0.820352 0.120642 0.539553 0.073 Uiso 1 1 calc R U . . .
C60 C 0.7025(2) 0.2084(2) 0.50622(17) 0.0484(8) Uani 1 1 d . . . . .
H60 H 0.649546 0.194965 0.543506 0.058 Uiso 1 1 calc R U . . .
C61 C 0.0806(2) 0.06221(18) 0.32841(16) 0.0349(7) Uani 1 1 d . . . . .
C62 C 0.0098(2) 0.04172(18) 0.28532(16) 0.0364(7) Uani 1 1 d . . . . .
C63 C 0.0403(2) 0.0436(2) 0.21669(18) 0.0500(8) Uani 1 1 d . . . . .
H63 H 0.107646 0.059762 0.195914 0.060 Uiso 1 1 calc R U . . .
C64 C -0.0271(3) 0.0222(3) 0.1787(2) 0.0663(10) Uani 1 1 d . . . . .
H64 H -0.005496 0.021642 0.131939 0.080 Uiso 1 1 calc R U . . .
C65 C -0.1273(3) 0.0013(3) 0.2092(2) 0.0645(10) Uani 1 1 d . . . . .
H65 H -0.174258 -0.012862 0.183050 0.077 Uiso 1 1 calc R U . . .
C66 C -0.1580(3) 0.0011(2) 0.2771(2) 0.0549(9) Uani 1 1 d . . . . .
H66 H -0.226510 -0.012510 0.297646 0.066 Uiso 1 1 calc R U . . .
C67 C -0.0901(2) 0.02062(19) 0.31558(18) 0.0434(8) Uani 1 1 d . . . . .
H67 H -0.111360 0.019672 0.362499 0.052 Uiso 1 1 calc R U . . .
C68 C 0.0735(2) 0.3806(2) 0.4280(2) 0.0650(11) Uani 1 1 d . . . . .
H68A H 0.064351 0.397741 0.381638 0.098 Uiso 1 1 calc R U . . .
H68B H 0.055358 0.433345 0.452699 0.098 Uiso 1 1 calc R U . . .
H68C H 0.027352 0.335006 0.448481 0.098 Uiso 1 1 calc R U . . .
C69 C 0.2550(2) 0.48460(18) 0.52436(14) 0.0330(6) Uani 1 1 d . . . . .
C70 C 0.2499(2) 0.46666(18) 0.59702(14) 0.0318(6) Uani 1 1 d . . . . .
C71 C 0.3389(2) 0.4455(2) 0.62540(15) 0.0456(8) Uani 1 1 d . . . . .
H71 H 0.406305 0.439273 0.597819 0.055 Uiso 1 1 calc R U . . .
C72 C 0.3303(3) 0.4334(3) 0.69369(18) 0.0717(12) Uani 1 1 d . . . . .
H72 H 0.391962 0.418349 0.712958 0.086 Uiso 1 1 calc R U . . .
C73 C 0.2333(3) 0.4430(3) 0.73421(18) 0.0706(12) Uani 1 1 d . . . . .
H73 H 0.228093 0.436570 0.781265 0.085 Uiso 1 1 calc R U . . .
C74 C 0.1442(3) 0.4618(3) 0.70657(18) 0.0629(10) Uani 1 1 d . . . . .
H74 H 0.076970 0.466779 0.734482 0.075 Uiso 1 1 calc R U . . .
C75 C 0.1519(2) 0.4735(2) 0.63832(17) 0.0513(9) Uani 1 1 d . . . . .
H75 H 0.089785 0.486348 0.619345 0.062 Uiso 1 1 calc R U . . .
C76 C 0.3782(3) 0.73317(19) 0.32431(17) 0.0509(9) Uani 1 1 d . . . . .
H76A H 0.386904 0.788631 0.294568 0.076 Uiso 1 1 calc R U . . .
H76B H 0.432002 0.723030 0.352706 0.076 Uiso 1 1 calc R U . . .
H76C H 0.308160 0.738286 0.352263 0.076 Uiso 1 1 calc R U . . .
C77 C 0.1445(2) 0.5939(2) 0.22524(17) 0.0414(7) Uani 1 1 d . . . . .
C78 C 0.1047(2) 0.65071(19) 0.27995(17) 0.0393(7) Uani 1 1 d . . . . .
C79 C 0.1202(2) 0.6240(2) 0.34444(17) 0.0462(8) Uani 1 1 d . . . . .
H79 H 0.154085 0.565802 0.355518 0.055 Uiso 1 1 calc R U . . .
C80 C 0.0861(3) 0.6824(3) 0.3932(2) 0.0641(10) Uani 1 1 d . . . . .
H80 H 0.097313 0.664446 0.437594 0.077 Uiso 1 1 calc R U . . .
C81 C 0.0360(3) 0.7666(3) 0.3769(3) 0.0789(13) Uani 1 1 d . . . . .
H81 H 0.013184 0.806803 0.410030 0.095 Uiso 1 1 calc R U . . .
C82 C 0.0192(3) 0.7923(3) 0.3133(3) 0.0794(14) Uani 1 1 d . . . . .
H82 H -0.016736 0.849824 0.302721 0.095 Uiso 1 1 calc R U . . .
C83 C 0.0537(3) 0.7356(2) 0.2644(2) 0.0616(10) Uani 1 1 d . . . . .
H83 H 0.042691 0.754346 0.220103 0.074 Uiso 1 1 calc R U . . .
C84 C 0.0760(2) 0.2760(2) 0.1325(2) 0.0587(10) Uani 1 1 d . . . . .
H84A H 0.051864 0.230071 0.111605 0.088 Uiso 1 1 calc R U . . .
H84B H 0.041432 0.335126 0.118244 0.088 Uiso 1 1 calc R U . . .
H84C H 0.058223 0.264004 0.181091 0.088 Uiso 1 1 calc R U . . .
C85 C 0.2563(2) 0.12605(19) -0.00649(15) 0.0362(7) Uani 1 1 d . . . . .
C86 C 0.2713(3) 0.1527(2) -0.07946(16) 0.0437(8) Uani 1 1 d . . . . .
C87 C 0.3705(3) 0.1468(2) -0.11942(17) 0.0588(10) Uani 1 1 d . . . . .
H87 H 0.430855 0.123007 -0.100489 0.071 Uiso 1 1 calc R U . . .
C88 C 0.3810(4) 0.1753(3) -0.1862(2) 0.0837(14) Uani 1 1 d . . . . .
H88 H 0.448910 0.171247 -0.213393 0.100 Uiso 1 1 calc R U . . .
C89 C 0.2956(5) 0.2092(4) -0.2138(2) 0.0960(17) Uani 1 1 d . . . . .
H89 H 0.304103 0.228770 -0.260107 0.115 Uiso 1 1 calc R U . . .
C90 C 0.1966(4) 0.2156(3) -0.1756(2) 0.0930(16) Uani 1 1 d . . . . .
H90 H 0.137120 0.239971 -0.195165 0.112 Uiso 1 1 calc R U . . .
C91 C 0.1843(3) 0.1860(3) -0.1077(2) 0.0692(11) Uani 1 1 d . . . . .
H91 H 0.116026 0.188779 -0.081027 0.083 Uiso 1 1 calc R U . . .
C92 C 0.2787(3) -0.1507(2) 0.18673(18) 0.0558(9) Uani 1 1 d . . . . .
H92A H 0.334207 -0.171145 0.150676 0.084 Uiso 1 1 calc R U . . .
H92B H 0.216790 -0.122272 0.168178 0.084 Uiso 1 1 calc R U . . .
H92C H 0.259553 -0.202007 0.218768 0.084 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
Cl1 C93 1.729(6) . ?
Cl2 C93 1.657(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
O1 C2 1.406(3) . ?
O1 C61 1.358(3) . ?
O2 C61 1.197(4) . ?
O3 C4 1.370(3) . ?
O3 C68 1.419(3) . ?
O4 C9 1.406(3) . ?
O4 C69 1.365(3) . ?
O5 C69 1.201(3) . ?
O6 C11 1.380(3) . ?
O6 C76 1.431(4) . ?
O7 C16 1.413(3) . ?
O7 C77 1.343(3) . ?
O8 C77 1.194(4) . ?
O9 C18 1.367(3) . ?
O9 C84 1.425(3) . ?
O10 C23 1.407(3) . ?
O10 C85 1.361(3) . ?
O11 C85 1.200(3) . ?
O12 C25 1.374(3) . ?
O12 C92 1.430(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.396(4) . ?
C1 C28 1.528(4) . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C4 C5 1.398(3) . ?
C5 C6 1.393(4) . ?
C5 C7 1.515(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.522(3) . ?
C7 C53 1.538(3) . ?
C8 C9 1.387(4) . ?
C8 C13 1.394(4) . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 C12 1.404(4) . ?
C12 C13 1.385(4) . ?
C12 C14 1.522(4) . ?
C13 H13 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.521(4) . ?
C14 C45 1.540(4) . ?
C15 C16 1.388(4) . ?
C15 C20 1.401(4) . ?
C16 C17 1.377(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 C19 1.404(4) . ?
C19 C20 1.388(4) . ?
C19 C21 1.518(4) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.530(4) . ?
C21 C37 1.539(3) . ?
C22 C23 1.381(4) . ?
C22 C27 1.392(4) . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 C26 1.405(4) . ?
C26 C27 1.386(4) . ?
C26 C28 1.519(4) . ?
C27 H27 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.538(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(4) . ?
C31 C32 1.384(4) . ?
C31 C36 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.535(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.503(4) . ?
C39 C40 1.389(4) . ?
C39 C44 1.383(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.531(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.504(4) . ?
C47 C48 1.387(5) . ?
C47 C52 1.383(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.359(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(5) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.522(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.511(4) . ?
C55 C56 1.379(4) . ?
C55 C60 1.370(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.361(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.365(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.398(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.483(4) . ?
C62 C63 1.388(4) . ?
C62 C67 1.393(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.396(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.378(5) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.474(4) . ?
C70 C71 1.377(4) . ?
C70 C75 1.391(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.377(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.368(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.377(5) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.476(4) . ?
C78 C79 1.380(4) . ?
C78 C83 1.390(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.381(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.365(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.377(6) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.485(4) . ?
C86 C87 1.391(5) . ?
C86 C91 1.376(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.373(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.354(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.373(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.395(6) . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 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
Cl1 C93 H93A 108.8 . . ?
Cl1 C93 H93B 108.8 . . ?
Cl2 C93 Cl1 114.0(3) . . ?
Cl2 C93 H93A 108.8 . . ?
Cl2 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
C61 O1 C2 118.1(2) . . ?
C4 O3 C68 117.4(2) . . ?
C69 O4 C9 117.1(2) . . ?
C11 O6 C76 115.9(2) . . ?
C77 O7 C16 118.7(2) . . ?
C18 O9 C84 118.1(2) . . ?
C85 O10 C23 118.6(2) . . ?
C25 O12 C92 116.6(2) . . ?
C2 C1 C6 115.8(2) . . ?
C2 C1 C28 119.8(2) . . ?
C6 C1 C28 124.5(2) . . ?
C1 C2 O1 119.6(2) . . ?
C1 C2 C3 122.7(3) . . ?
C3 C2 O1 117.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
O3 C4 C3 123.9(2) . . ?
O3 C4 C5 115.5(2) . . ?
C3 C4 C5 120.6(2) . . ?
C4 C5 C7 118.4(2) . . ?
C6 C5 C4 117.4(2) . . ?
C6 C5 C7 124.1(2) . . ?
C1 C6 H6 118.1 . . ?
C5 C6 C1 123.7(2) . . ?
C5 C6 H6 118.1 . . ?
C5 C7 H7 107.2 . . ?
C5 C7 C8 110.6(2) . . ?
C5 C7 C53 113.4(2) . . ?
C8 C7 H7 107.2 . . ?
C8 C7 C53 110.9(2) . . ?
C53 C7 H7 107.2 . . ?
C9 C8 C7 122.4(2) . . ?
C9 C8 C13 116.1(2) . . ?
C13 C8 C7 121.5(2) . . ?
C8 C9 O4 118.9(2) . . ?
C10 C9 O4 118.5(2) . . ?
C10 C9 C8 122.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
O6 C11 C10 123.7(2) . . ?
O6 C11 C12 115.9(2) . . ?
C10 C11 C12 120.4(2) . . ?
C11 C12 C14 120.6(2) . . ?
C13 C12 C11 117.6(2) . . ?
C13 C12 C14 121.7(2) . . ?
C8 C13 H13 118.2 . . ?
C12 C13 C8 123.6(2) . . ?
C12 C13 H13 118.2 . . ?
C12 C14 H14 106.6 . . ?
C12 C14 C45 110.8(2) . . ?
C15 C14 C12 111.4(2) . . ?
C15 C14 H14 106.6 . . ?
C15 C14 C45 114.3(2) . . ?
C45 C14 H14 106.6 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 C20 115.3(2) . . ?
C20 C15 C14 124.4(2) . . ?
C15 C16 O7 117.8(2) . . ?
C17 C16 O7 118.2(2) . . ?
C17 C16 C15 123.8(2) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
O9 C18 C17 123.8(2) . . ?
O9 C18 C19 115.6(2) . . ?
C17 C18 C19 120.6(3) . . ?
C18 C19 C21 118.6(2) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C21 123.6(2) . . ?
C15 C20 H20 118.2 . . ?
C19 C20 C15 123.6(2) . . ?
C19 C20 H20 118.2 . . ?
C19 C21 H21 107.7 . . ?
C19 C21 C22 110.3(2) . . ?
C19 C21 C37 113.6(2) . . ?
C22 C21 H21 107.7 . . ?
C22 C21 C37 109.6(2) . . ?
C37 C21 H21 107.7 . . ?
C23 C22 C21 122.8(2) . . ?
C23 C22 C27 116.4(2) . . ?
C27 C22 C21 120.7(2) . . ?
C22 C23 O10 118.2(2) . . ?
C22 C23 C24 122.9(3) . . ?
C24 C23 O10 118.8(2) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
O12 C25 C24 123.1(2) . . ?
O12 C25 C26 116.5(2) . . ?
C24 C25 C26 120.4(2) . . ?
C25 C26 C28 120.7(2) . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C28 121.4(2) . . ?
C22 C27 H27 118.3 . . ?
C26 C27 C22 123.4(2) . . ?
C26 C27 H27 118.3 . . ?
C1 C28 H28 106.2 . . ?
C1 C28 C29 113.5(2) . . ?
C26 C28 C1 111.6(2) . . ?
C26 C28 H28 106.2 . . ?
C26 C28 C29 112.6(2) . . ?
C29 C28 H28 106.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.2(2) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 C29 115.6(2) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C32 C31 C30 121.1(3) . . ?
C36 C31 C30 121.6(3) . . ?
C36 C31 C32 117.3(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C21 C37 H37A 108.9 . . ?
C21 C37 H37B 108.9 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C21 113.2(2) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 C37 112.5(2) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C40 C39 C38 119.9(3) . . ?
C44 C39 C38 122.2(3) . . ?
C44 C39 C40 117.9(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.9(3) . . ?
C43 C44 H44 119.6 . . ?
C14 C45 H45A 108.8 . . ?
C14 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 C14 113.8(2) . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 112.4(2) . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C48 C47 C46 120.9(3) . . ?
C52 C47 C46 121.6(3) . . ?
C52 C47 C48 117.5(3) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.9(4) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 120.8(4) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C7 C53 H53A 108.8 . . ?
C7 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 C7 113.9(2) . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 C53 111.3(2) . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C56 C55 C54 121.0(3) . . ?
C60 C55 C54 121.0(3) . . ?
C60 C55 C56 117.9(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.7(3) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(4) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.5(3) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.5(3) . . ?
C60 C59 H59 120.3 . . ?
C55 C60 C59 121.3(3) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
O1 C61 C62 110.5(3) . . ?
O2 C61 O1 123.2(3) . . ?
O2 C61 C62 126.3(3) . . ?
C63 C62 C61 121.9(3) . . ?
C63 C62 C67 120.0(3) . . ?
C67 C62 C61 118.1(3) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.8(4) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.5(3) . . ?
C67 C66 H66 119.8 . . ?
C62 C67 H67 120.2 . . ?
C66 C67 C62 119.7(3) . . ?
C66 C67 H67 120.2 . . ?
O3 C68 H68A 109.5 . . ?
O3 C68 H68B 109.5 . . ?
O3 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O4 C69 C70 111.5(2) . . ?
O5 C69 O4 123.4(3) . . ?
O5 C69 C70 125.2(2) . . ?
C71 C70 C69 122.2(2) . . ?
C71 C70 C75 119.0(3) . . ?
C75 C70 C69 118.8(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.1(3) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.5(3) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.8(3) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.1(3) . . ?
C75 C74 H74 120.0 . . ?
C70 C75 H75 119.8 . . ?
C74 C75 C70 120.4(3) . . ?
C74 C75 H75 119.8 . . ?
O6 C76 H76A 109.5 . . ?
O6 C76 H76B 109.5 . . ?
O6 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O7 C77 C78 111.7(3) . . ?
O8 C77 O7 122.9(3) . . ?
O8 C77 C78 125.4(3) . . ?
C79 C78 C77 122.5(3) . . ?
C79 C78 C83 119.6(3) . . ?
C83 C78 C77 117.9(3) . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 119.9(3) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.7(4) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.2(4) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 119.7 . . ?
C81 C82 C83 120.6(4) . . ?
C83 C82 H82 119.7 . . ?
C78 C83 H83 120.1 . . ?
C82 C83 C78 119.9(4) . . ?
C82 C83 H83 120.1 . . ?
O9 C84 H84A 109.5 . . ?
O9 C84 H84B 109.5 . . ?
O9 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O10 C85 C86 110.3(2) . . ?
O11 C85 O10 124.0(3) . . ?
O11 C85 C86 125.7(3) . . ?
C87 C86 C85 121.9(3) . . ?
C91 C86 C85 118.6(3) . . ?
C91 C86 C87 119.5(3) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 119.9(4) . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.6(4) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 119.6 . . ?
C88 C89 C90 120.7(4) . . ?
C90 C89 H89 119.6 . . ?
C89 C90 H90 120.3 . . ?
C89 C90 C91 119.5(4) . . ?
C91 C90 H90 120.3 . . ?
C86 C91 C90 119.8(4) . . ?
C86 C91 H91 120.1 . . ?
C90 C91 H91 120.1 . . ?
O12 C92 H92A 109.5 . . ?
O12 C92 H92B 109.5 . . ?
O12 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 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
O1 C2 C3 C4 -174.4(2) . . . . ?
O1 C61 C62 C63 27.0(4) . . . . ?
O1 C61 C62 C67 -152.6(2) . . . . ?
O2 C61 C62 C63 -154.0(3) . . . . ?
O2 C61 C62 C67 26.4(4) . . . . ?
O3 C4 C5 C6 176.6(2) . . . . ?
O3 C4 C5 C7 -4.5(3) . . . . ?
O4 C9 C10 C11 179.8(2) . . . . ?
O4 C69 C70 C71 10.7(4) . . . . ?
O4 C69 C70 C75 -171.0(3) . . . . ?
O5 C69 C70 C71 -168.5(3) . . . . ?
O5 C69 C70 C75 9.9(4) . . . . ?
O6 C11 C12 C13 176.8(2) . . . . ?
O6 C11 C12 C14 -5.6(3) . . . . ?
O7 C16 C17 C18 -174.6(2) . . . . ?
O7 C77 C78 C79 6.3(4) . . . . ?
O7 C77 C78 C83 -176.5(3) . . . . ?
O8 C77 C78 C79 -172.3(3) . . . . ?
O8 C77 C78 C83 5.0(5) . . . . ?
O9 C18 C19 C20 177.5(2) . . . . ?
O9 C18 C19 C21 -2.8(4) . . . . ?
O10 C23 C24 C25 177.8(2) . . . . ?
O10 C85 C86 C87 8.4(4) . . . . ?
O10 C85 C86 C91 -170.1(3) . . . . ?
O11 C85 C86 C87 -172.0(3) . . . . ?
O11 C85 C86 C91 9.5(5) . . . . ?
O12 C25 C26 C27 -179.7(2) . . . . ?
O12 C25 C26 C28 -2.5(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C28 C29 C30 67.2(3) . . . . ?
C2 O1 C61 O2 -10.0(4) . . . . ?
C2 O1 C61 C62 169.0(2) . . . . ?
C2 C1 C6 C5 3.5(4) . . . . ?
C2 C1 C28 C26 66.9(3) . . . . ?
C2 C1 C28 C29 -164.6(2) . . . . ?
C2 C3 C4 O3 -177.1(2) . . . . ?
C2 C3 C4 C5 2.3(4) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
C3 C4 C5 C7 176.2(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C7 C8 -62.9(3) . . . . ?
C4 C5 C7 C53 171.8(2) . . . . ?
C5 C7 C8 C9 135.4(2) . . . . ?
C5 C7 C8 C13 -44.0(3) . . . . ?
C5 C7 C53 C54 -175.6(2) . . . . ?
C6 C1 C2 O1 171.6(2) . . . . ?
C6 C1 C2 C3 -4.0(4) . . . . ?
C6 C1 C28 C26 -111.9(3) . . . . ?
C6 C1 C28 C29 16.5(3) . . . . ?
C6 C5 C7 C8 115.9(3) . . . . ?
C6 C5 C7 C53 -9.3(3) . . . . ?
C7 C5 C6 C1 -179.0(2) . . . . ?
C7 C8 C9 O4 0.1(3) . . . . ?
C7 C8 C9 C10 176.9(2) . . . . ?
C7 C8 C13 C12 -179.7(2) . . . . ?
C7 C53 C54 C55 -179.9(2) . . . . ?
C8 C7 C53 C54 59.3(3) . . . . ?
C8 C9 C10 C11 3.0(4) . . . . ?
C9 O4 C69 O5 -1.7(4) . . . . ?
C9 O4 C69 C70 179.2(2) . . . . ?
C9 C8 C13 C12 0.8(4) . . . . ?
C9 C10 C11 O6 -179.5(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C13 -3.3(4) . . . . ?
C10 C11 C12 C14 174.3(2) . . . . ?
C11 C12 C13 C8 2.6(4) . . . . ?
C11 C12 C14 C15 -142.3(2) . . . . ?
C11 C12 C14 C45 89.2(3) . . . . ?
C12 C14 C15 C16 66.1(3) . . . . ?
C12 C14 C15 C20 -112.3(3) . . . . ?
C12 C14 C45 C46 -164.9(2) . . . . ?
C13 C8 C9 O4 179.5(2) . . . . ?
C13 C8 C9 C10 -3.7(4) . . . . ?
C13 C12 C14 C15 35.2(3) . . . . ?
C13 C12 C14 C45 -93.3(3) . . . . ?
C14 C12 C13 C8 -175.0(2) . . . . ?
C14 C15 C16 O7 -6.3(4) . . . . ?
C14 C15 C16 C17 179.4(3) . . . . ?
C14 C15 C20 C19 -179.6(2) . . . . ?
C14 C45 C46 C47 -171.6(2) . . . . ?
C15 C14 C45 C46 68.3(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 O7 C77 O8 6.4(5) . . . . ?
C16 O7 C77 C78 -172.2(2) . . . . ?
C16 C15 C20 C19 1.9(4) . . . . ?
C16 C17 C18 O9 -177.6(3) . . . . ?
C16 C17 C18 C19 2.8(4) . . . . ?
C17 C18 C19 C20 -2.9(4) . . . . ?
C17 C18 C19 C21 176.8(2) . . . . ?
C18 C19 C20 C15 0.5(4) . . . . ?
C18 C19 C21 C22 -60.6(3) . . . . ?
C18 C19 C21 C37 175.9(2) . . . . ?
C19 C21 C22 C23 135.1(3) . . . . ?
C19 C21 C22 C27 -43.6(3) . . . . ?
C19 C21 C37 C38 -171.7(2) . . . . ?
C20 C15 C16 O7 172.3(2) . . . . ?
C20 C15 C16 C17 -2.0(4) . . . . ?
C20 C19 C21 C22 119.0(3) . . . . ?
C20 C19 C21 C37 -4.4(4) . . . . ?
C21 C19 C20 C15 -179.2(2) . . . . ?
C21 C22 C23 O10 4.1(4) . . . . ?
C21 C22 C23 C24 -179.6(2) . . . . ?
C21 C22 C27 C26 178.2(2) . . . . ?
C21 C37 C38 C39 -163.7(2) . . . . ?
C22 C21 C37 C38 64.4(3) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C23 O10 C85 O11 -6.9(4) . . . . ?
C23 O10 C85 C86 172.6(2) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C23 C24 C25 O12 178.2(2) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C24 C25 C26 C28 176.5(2) . . . . ?
C25 C26 C27 C22 1.4(4) . . . . ?
C25 C26 C28 C1 -139.6(2) . . . . ?
C25 C26 C28 C29 91.5(3) . . . . ?
C26 C28 C29 C30 -164.8(2) . . . . ?
C27 C22 C23 O10 -177.2(2) . . . . ?
C27 C22 C23 C24 -0.9(4) . . . . ?
C27 C26 C28 C1 37.5(3) . . . . ?
C27 C26 C28 C29 -91.4(3) . . . . ?
C28 C1 C2 O1 -7.4(4) . . . . ?
C28 C1 C2 C3 177.1(2) . . . . ?
C28 C1 C6 C5 -177.6(2) . . . . ?
C28 C26 C27 C22 -175.8(2) . . . . ?
C28 C29 C30 C31 -176.5(2) . . . . ?
C29 C30 C31 C32 -82.7(3) . . . . ?
C29 C30 C31 C36 98.4(3) . . . . ?
C30 C31 C32 C33 -178.8(3) . . . . ?
C30 C31 C36 C35 177.5(3) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C31 C36 C35 -1.4(5) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C35 C36 C31 1.5(5) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
C37 C21 C22 C23 -99.1(3) . . . . ?
C37 C21 C22 C27 82.2(3) . . . . ?
C37 C38 C39 C40 99.8(3) . . . . ?
C37 C38 C39 C44 -79.4(4) . . . . ?
C38 C39 C40 C41 -179.1(3) . . . . ?
C38 C39 C44 C43 177.9(3) . . . . ?
C39 C40 C41 C42 1.3(5) . . . . ?
C40 C39 C44 C43 -1.4(5) . . . . ?
C40 C41 C42 C43 -1.7(6) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C42 C43 C44 C39 1.0(6) . . . . ?
C44 C39 C40 C41 0.2(5) . . . . ?
C45 C14 C15 C16 -167.3(2) . . . . ?
C45 C14 C15 C20 14.2(4) . . . . ?
C45 C46 C47 C48 105.2(3) . . . . ?
C45 C46 C47 C52 -72.8(4) . . . . ?
C46 C47 C48 C49 -178.4(3) . . . . ?
C46 C47 C52 C51 178.0(3) . . . . ?
C47 C48 C49 C50 0.7(6) . . . . ?
C48 C47 C52 C51 -0.1(5) . . . . ?
C48 C49 C50 C51 -0.5(6) . . . . ?
C49 C50 C51 C52 0.0(7) . . . . ?
C50 C51 C52 C47 0.2(6) . . . . ?
C52 C47 C48 C49 -0.4(5) . . . . ?
C53 C7 C8 C9 -97.9(3) . . . . ?
C53 C7 C8 C13 82.7(3) . . . . ?
C53 C54 C55 C56 84.6(3) . . . . ?
C53 C54 C55 C60 -91.2(4) . . . . ?
C54 C55 C56 C57 -176.2(3) . . . . ?
C54 C55 C60 C59 176.6(3) . . . . ?
C55 C56 C57 C58 -0.7(6) . . . . ?
C56 C55 C60 C59 0.6(5) . . . . ?
C56 C57 C58 C59 1.2(6) . . . . ?
C57 C58 C59 C60 -0.8(6) . . . . ?
C58 C59 C60 C55 -0.2(5) . . . . ?
C60 C55 C56 C57 -0.2(5) . . . . ?
C61 O1 C2 C1 105.6(3) . . . . ?
C61 O1 C2 C3 -78.6(3) . . . . ?
C61 C62 C63 C64 178.6(3) . . . . ?
C61 C62 C67 C66 -179.9(3) . . . . ?
C62 C63 C64 C65 2.0(6) . . . . ?
C63 C62 C67 C66 0.4(4) . . . . ?
C63 C64 C65 C66 -0.7(6) . . . . ?
C64 C65 C66 C67 -0.7(6) . . . . ?
C65 C66 C67 C62 0.8(5) . . . . ?
C67 C62 C63 C64 -1.9(5) . . . . ?
C68 O3 C4 C3 -8.6(4) . . . . ?
C68 O3 C4 C5 172.0(3) . . . . ?
C69 O4 C9 C8 -108.7(3) . . . . ?
C69 O4 C9 C10 74.3(3) . . . . ?
C69 C70 C71 C72 177.0(3) . . . . ?
C69 C70 C75 C74 -176.6(3) . . . . ?
C70 C71 C72 C73 -0.5(6) . . . . ?
C71 C70 C75 C74 1.8(5) . . . . ?
C71 C72 C73 C74 2.2(7) . . . . ?
C72 C73 C74 C75 -1.8(7) . . . . ?
C73 C74 C75 C70 -0.2(6) . . . . ?
C75 C70 C71 C72 -1.4(5) . . . . ?
C76 O6 C11 C10 1.2(4) . . . . ?
C76 O6 C11 C12 -178.9(2) . . . . ?
C77 O7 C16 C15 94.2(3) . . . . ?
C77 O7 C16 C17 -91.2(3) . . . . ?
C77 C78 C79 C80 176.3(3) . . . . ?
C77 C78 C83 C82 -177.3(3) . . . . ?
C78 C79 C80 C81 0.6(5) . . . . ?
C79 C78 C83 C82 0.0(5) . . . . ?
C79 C80 C81 C82 0.5(6) . . . . ?
C80 C81 C82 C83 -1.4(7) . . . . ?
C81 C82 C83 C78 1.1(6) . . . . ?
C83 C78 C79 C80 -0.9(5) . . . . ?
C84 O9 C18 C17 -2.7(4) . . . . ?
C84 O9 C18 C19 176.9(3) . . . . ?
C85 O10 C23 C22 -105.7(3) . . . . ?
C85 O10 C23 C24 77.9(3) . . . . ?
C85 C86 C87 C88 -177.5(3) . . . . ?
C85 C86 C91 C90 176.9(4) . . . . ?
C86 C87 C88 C89 -0.1(7) . . . . ?
C87 C86 C91 C90 -1.7(6) . . . . ?
C87 C88 C89 C90 -0.1(8) . . . . ?
C88 C89 C90 C91 -0.6(8) . . . . ?
C89 C90 C91 C86 1.5(7) . . . . ?
C91 C86 C87 C88 1.0(5) . . . . ?
C92 O12 C25 C24 -5.5(4) . . . . ?
C92 O12 C25 C26 173.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.064 0.061 0.523 9.6 0.4 ?
2 -0.042 0.347 0.022 9.1 0.1 ?
3 -0.042 0.360 0.269 7.3 0.1 ?
4 0.043 0.467 0.856 24.0 0.2 ?
5 -0.043 0.533 0.144 24.0 0.2 ?
6 0.042 0.640 0.731 7.3 0.1 ?
7 0.042 0.653 -0.022 9.1 0.1 ?
8 -0.064 0.939 0.477 9.6 0.4 ?
9 0.376 -0.032 0.821 13.4 0.7 ?
10 0.624 0.032 0.179 13.4 0.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
