# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_66
_database_code_depnum_ccdc_archive 'CCDC 2106128'
loop_
_audit_author_name
_audit_author_address
'Jianyi Zhao '
;Tianjin University
China
;
_audit_update_record             
;
2021-08-28 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H53 O10'
_chemical_formula_sum            'C61 H53 O10'
_chemical_formula_weight         946.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.0930(6)
_cell_length_b                   13.4589(8)
_cell_length_c                   17.0755(7)
_cell_angle_alpha                88.492(4)
_cell_angle_beta                 81.618(4)
_cell_angle_gamma                77.710(4)
_cell_volume                     2686.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5734
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      28.0100
_cell_measurement_theta_min      1.9800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37326
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.485
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  39.00   0.50   20.00    --    5.89 -95.00 -29.00   54
  2  ω    -11.00  31.00   0.50   20.00    --   -7.61 -99.00  30.00   84
  3  ω    -22.00   3.00   0.50   20.00    --    5.89 -95.00 -29.00   50
  4  ω    -66.00  35.00   0.50   20.00    --    5.89 -77.00 -90.00  202
  5  ω    -21.00  25.00   0.50   20.00    --   -7.61 -99.00 120.00   92
  6  ω    -75.00   4.00   0.50   20.00    --    5.89 -19.00 -30.00  158
  7  ω    -30.00  30.00   0.50   20.00    --    5.89  95.00  79.00  120
  8  ω    -23.00   5.00   0.50   20.00    --   -7.61  95.00  79.00   56
  9  ω    -85.00   4.00   0.50   20.00    --   -7.61 -19.00-150.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0362691000
_diffrn_orient_matrix_UB_12      -0.0180923000
_diffrn_orient_matrix_UB_13      -0.0354572000
_diffrn_orient_matrix_UB_21      -0.0129848000
_diffrn_orient_matrix_UB_22      0.0491567000
_diffrn_orient_matrix_UB_23      -0.0167531000
_diffrn_orient_matrix_UB_31      0.0468536000
_diffrn_orient_matrix_UB_32      0.0128690000
_diffrn_orient_matrix_UB_33      0.0150036000
_diffrn_oxdiff_digest_frames     
;
014d5af3fd8f479440de39e54b05314406000256c58
;
_diffrn_oxdiff_digest_hkl        
;
01d603b56dd1647980c0be4b94f4e2da4840d4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5543
_reflns_number_total             11810
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0058(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      0.968
_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)+(0.1443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2225
_refine_ls_wR_factor_ref         0.2662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C36(H36A,H36B), C61(H61A,H61B), C50(H50A,H50B), C22(H22A,
 H22B), C53(H53A,H53B), C11(H11A,H11B), C43(H43A,H43B), C14(H14A,H14B),
 C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C41(H41), C31(H31), C28(H28), C59(H59), C17(H17), C8(H8), C56(H56),
 C20(H20), C5(H5), C3(H3), C48(H48), C45(H45), C47(H47), C49(H49), C46(H46)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C60(H60A,H60B,H60C), C10(H10A,H10B,
 H10C)
2.d :
 C51(H51), C34(H34), C12(H12), C23(H23), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O9 O 0.7351(2) 0.3133(2) 0.23477(14) 0.0326(6) Uani 1 1 d . . . . .
O2 O 0.3865(2) 0.6030(2) 0.13673(15) 0.0329(6) Uani 1 1 d . . . . .
O1 O 0.7783(2) 0.56873(19) 0.00687(15) 0.0328(6) Uani 1 1 d . . . . .
O3 O 0.3125(2) 0.8864(2) 0.33358(15) 0.0354(6) Uani 1 1 d . . . . .
O4 O 0.6677(2) 1.0093(2) 0.30918(15) 0.0375(7) Uani 1 1 d . . . . .
O7 O 0.5628(2) 0.7795(2) 0.57296(15) 0.0364(7) Uani 1 1 d . . . . .
O5 O 0.9771(2) 0.8358(2) 0.10797(15) 0.0400(7) Uani 1 1 d . . . . .
O8 O 0.3942(2) 0.4892(2) 0.44094(15) 0.0384(7) Uani 1 1 d . . . . .
O6 O 0.9663(2) 0.7327(2) 0.42419(15) 0.0428(7) Uani 1 1 d . . . . .
O10 O 1.0900(2) 0.4522(2) 0.21681(16) 0.0416(7) Uani 1 1 d . . . . .
C40 C 0.6427(3) 0.3810(3) 0.2116(2) 0.0278(8) Uani 1 1 d . . . . .
C42 C 0.4518(3) 0.4849(3) 0.2332(2) 0.0247(8) Uani 1 1 d . . . . .
C27 C 0.3655(3) 0.7688(3) 0.4338(2) 0.0280(8) Uani 1 1 d . . . . .
C30 C 0.3427(3) 0.6071(3) 0.3398(2) 0.0283(8) Uani 1 1 d . . . . .
C38 C 0.5756(3) 0.4918(3) 0.1099(2) 0.0288(8) Uani 1 1 d . . . . .
H38 H 0.5865 0.5179 0.0590 0.035 Uiso 1 1 calc R . . . .
C26 C 0.3320(3) 0.7869(3) 0.3590(2) 0.0305(9) Uani 1 1 d . . . . .
C33 C 0.3386(3) 0.5205(3) 0.2865(2) 0.0297(9) Uani 1 1 d . . . . .
H33A H 0.2784 0.5424 0.2540 0.036 Uiso 1 1 calc R . . . .
H33B H 0.3204 0.4641 0.3187 0.036 Uiso 1 1 calc R . . . .
C37 C 0.4726(3) 0.5272(3) 0.1591(2) 0.0289(8) Uani 1 1 d . . . . .
C41 C 0.5392(3) 0.4124(3) 0.2590(2) 0.0268(8) Uani 1 1 d . . . . .
H41 H 0.5275 0.3847 0.3092 0.032 Uiso 1 1 calc R . . . .
C39 C 0.6615(3) 0.4189(3) 0.1351(2) 0.0265(8) Uani 1 1 d . . . . .
C36 C 0.4192(3) 0.6670(3) 0.0736(2) 0.0332(9) Uani 1 1 d . . . . .
H36A H 0.4337 0.6305 0.0237 0.040 Uiso 1 1 calc R . . . .
H36B H 0.4887 0.6879 0.0818 0.040 Uiso 1 1 calc R . . . .
C4 C 0.9744(3) 0.8123(3) 0.1881(2) 0.0313(9) Uani 1 1 d . . . . .
C31 C 0.3209(3) 0.7067(3) 0.3132(2) 0.0310(9) Uani 1 1 d . . . . .
H31 H 0.2984 0.7201 0.2635 0.037 Uiso 1 1 calc R . . . .
C28 C 0.3849(3) 0.6693(3) 0.4612(2) 0.0307(9) Uani 1 1 d . . . . .
H28 H 0.4066 0.6560 0.5111 0.037 Uiso 1 1 calc R . . . .
C59 C 0.9331(3) 0.6019(3) 0.0727(2) 0.0304(9) Uani 1 1 d . . . . .
H59 H 0.9314 0.6635 0.0464 0.036 Uiso 1 1 calc R . . . .
C17 C 0.7018(3) 0.8518(3) 0.4826(2) 0.0303(9) Uani 1 1 d . . . . .
H17 H 0.7596 0.8237 0.5121 0.036 Uiso 1 1 calc R . . . .
C54 C 0.8582(3) 0.5424(3) 0.0587(2) 0.0293(8) Uani 1 1 d . . . . .
C6 C 0.9139(3) 0.8535(3) 0.3273(2) 0.0305(9) Uani 1 1 d . . . . .
C61 C 1.0909(3) 0.6393(3) 0.1414(2) 0.0329(9) Uani 1 1 d . . . . .
H61A H 1.1598 0.5980 0.1575 0.040 Uiso 1 1 calc R . . . .
H61B H 1.1126 0.6744 0.0931 0.040 Uiso 1 1 calc R . . . .
C50 C 0.7746(3) 0.3851(3) 0.0824(2) 0.0292(8) Uani 1 1 d . . . . .
H50A H 0.7625 0.3906 0.0274 0.035 Uiso 1 1 calc R . . . .
H50B H 0.8062 0.3143 0.0929 0.035 Uiso 1 1 calc R . . . .
C7 C 0.9727(3) 0.7566(3) 0.3452(2) 0.0329(9) Uani 1 1 d . . . . .
C8 C 1.0316(3) 0.6904(3) 0.2852(2) 0.0356(10) Uani 1 1 d . . . . .
H8 H 1.0709 0.6265 0.2986 0.043 Uiso 1 1 calc R . . . .
C55 C 0.8595(3) 0.4498(3) 0.0967(2) 0.0286(8) Uani 1 1 d . . . . .
C29 C 0.3725(3) 0.5893(3) 0.4155(2) 0.0300(9) Uani 1 1 d . . . . .
C15 C 0.6389(3) 0.9497(3) 0.3736(2) 0.0310(9) Uani 1 1 d . . . . .
C22 C 0.3839(3) 0.8544(3) 0.4828(2) 0.0315(9) Uani 1 1 d . . . . .
H22A H 0.3714 0.8371 0.5384 0.038 Uiso 1 1 calc R . . . .
H22B H 0.3282 0.9157 0.4744 0.038 Uiso 1 1 calc R . . . .
C9 C 1.0341(3) 0.7161(3) 0.2053(2) 0.0316(9) Uani 1 1 d . . . . .
C16 C 0.7267(3) 0.9091(3) 0.4167(2) 0.0297(8) Uani 1 1 d . . . . .
C56 C 0.9372(3) 0.4185(3) 0.1494(2) 0.0326(9) Uani 1 1 d . . . . .
H56 H 0.9398 0.3561 0.1747 0.039 Uiso 1 1 calc R . . . .
C57 C 1.0108(3) 0.4794(3) 0.1647(2) 0.0330(9) Uani 1 1 d . . . . .
C20 C 0.5294(3) 0.9337(3) 0.3961(2) 0.0301(9) Uani 1 1 d . . . . .
H20 H 0.4718 0.9628 0.3668 0.036 Uiso 1 1 calc R . . . .
C35 C 0.3268(3) 0.7559(3) 0.0717(2) 0.0333(9) Uani 1 1 d . . . . .
C19 C 0.5038(3) 0.8749(3) 0.4618(2) 0.0302(9) Uani 1 1 d . . . . .
C53 C 0.7699(3) 0.6660(3) -0.0286(2) 0.0349(9) Uani 1 1 d . . . . .
H53A H 0.8409 0.6698 -0.0620 0.042 Uiso 1 1 calc R . . . .
H53B H 0.7544 0.7184 0.0118 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5916(3) 0.8349(3) 0.5062(2) 0.0317(9) Uani 1 1 d . . . . .
C5 C 0.9168(3) 0.8795(3) 0.2475(2) 0.0328(9) Uani 1 1 d . . . . .
H5 H 0.8788 0.9438 0.2340 0.039 Uiso 1 1 calc R . . . .
C58 C 1.0113(3) 0.5712(3) 0.1256(2) 0.0306(9) Uani 1 1 d . . . . .
C11 C 0.8467(3) 0.9269(3) 0.3912(2) 0.0327(9) Uani 1 1 d . . . . .
H11A H 0.8417 0.9959 0.3718 0.039 Uiso 1 1 calc R . . . .
H11B H 0.8872 0.9199 0.4368 0.039 Uiso 1 1 calc R . . . .
C52 C 0.6757(4) 0.6802(3) -0.0761(2) 0.0372(10) Uani 1 1 d . . . . .
C43 C 0.7232(3) 0.2764(3) 0.3130(2) 0.0359(9) Uani 1 1 d . . . . .
H43A H 0.6676 0.2333 0.3197 0.043 Uiso 1 1 calc R . . . .
H43B H 0.6971 0.3326 0.3501 0.043 Uiso 1 1 calc R . . . .
C51 C 0.5991(4) 0.6908(3) -0.1132(2) 0.0403(10) Uani 1 1 d . . . . .
H51 H 0.5387 0.6991 -0.1425 0.048 Uiso 1 1 calc R . . . .
C21 C 0.6490(4) 0.7486(4) 0.6223(2) 0.0436(11) Uani 1 1 d . . . . .
H21A H 0.7114 0.7003 0.5944 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.6178 0.7179 0.6695 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.6761 0.8068 0.6364 0.065 Uiso 1 1 calc GR . . . .
C34 C 0.2521(4) 0.8276(4) 0.0692(2) 0.0408(10) Uani 1 1 d . . . . .
H34 H 0.1931 0.8842 0.0672 0.049 Uiso 1 1 calc R . . . .
C13 C 0.6301(4) 1.0955(3) 0.1923(3) 0.0405(10) Uani 1 1 d . . . . .
C14 C 0.5805(4) 1.0441(3) 0.2615(2) 0.0395(10) Uani 1 1 d . . . . .
H14A H 0.5172 1.0910 0.2913 0.047 Uiso 1 1 calc R . . . .
H14B H 0.5521 0.9872 0.2445 0.047 Uiso 1 1 calc R . . . .
C44 C 0.8380(4) 0.2166(3) 0.3277(2) 0.0402(10) Uani 1 1 d . . . . .
C3 C 0.8902(4) 0.9151(3) 0.0865(2) 0.0433(11) Uani 1 1 d . . . . .
H3 H 0.8419 0.9641 0.1202 0.052 Uiso 1 1 calc R . . . .
C24 C 0.3058(4) 1.0046(4) 0.2288(3) 0.0458(11) Uani 1 1 d . . . . .
C25 C 0.2976(4) 0.9009(3) 0.2516(2) 0.0436(11) Uani 1 1 d . . . . .
H25A H 0.2234 0.8893 0.2440 0.052 Uiso 1 1 calc R . . . .
H25B H 0.3560 0.8528 0.2189 0.052 Uiso 1 1 calc R . . . .
C32 C 0.3468(4) 0.4721(3) 0.5200(2) 0.0421(10) Uani 1 1 d . . . . .
H32A H 0.2671 0.5043 0.5284 0.063 Uiso 1 1 calc GR . . . .
H32B H 0.3861 0.5002 0.5560 0.063 Uiso 1 1 calc GR . . . .
H32C H 0.3552 0.4004 0.5289 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.6643(4) 1.1384(4) 0.1363(3) 0.0479(11) Uani 1 1 d . . . . .
H12 H 0.6914 1.1723 0.0919 0.057 Uiso 1 1 calc R . . . .
C2 C 0.8902(4) 0.9059(4) 0.0013(3) 0.0468(11) Uani 1 1 d . . . . .
C48 C 0.9780(4) 0.1624(4) 0.4158(3) 0.0526(12) Uani 1 1 d . . . . .
H48 H 1.0007 0.1656 0.4652 0.063 Uiso 1 1 calc R . . . .
C45 C 0.9080(4) 0.1535(3) 0.2695(3) 0.0459(11) Uani 1 1 d . . . . .
H45 H 0.8852 0.1502 0.2201 0.055 Uiso 1 1 calc R . . . .
C23 C 0.3138(4) 1.0870(4) 0.2055(3) 0.0568(13) Uani 1 1 d . . . . .
H23 H 0.3200 1.1516 0.1873 0.068 Uiso 1 1 calc R . . . .
C47 C 1.0475(4) 0.0990(4) 0.3576(3) 0.0507(12) Uani 1 1 d . . . . .
H47 H 1.1171 0.0595 0.3676 0.061 Uiso 1 1 calc R . . . .
C49 C 0.8748(4) 0.2208(4) 0.4005(3) 0.0499(12) Uani 1 1 d . . . . .
H49 H 0.8292 0.2638 0.4398 0.060 Uiso 1 1 calc R . . . .
C46 C 1.0124(4) 0.0950(4) 0.2845(3) 0.0479(11) Uani 1 1 d . . . . .
H46 H 1.0589 0.0529 0.2450 0.058 Uiso 1 1 calc R . . . .
C1 C 0.8900(5) 0.8972(4) -0.0667(3) 0.0585(13) Uani 1 1 d . . . . .
H1 H 0.8898 0.8902 -0.1207 0.070 Uiso 1 1 calc R . . . .
C60 C 1.0936(5) 0.3583(4) 0.2565(3) 0.0647(15) Uani 1 1 d . . . . .
H60A H 1.1075 0.3044 0.2183 0.097 Uiso 1 1 calc GR . . . .
H60B H 1.0218 0.3598 0.2894 0.097 Uiso 1 1 calc GR . . . .
H60C H 1.1539 0.3471 0.2886 0.097 Uiso 1 1 calc GR . . . .
C10 C 1.0213(5) 0.6323(4) 0.4441(3) 0.0651(15) Uani 1 1 d . . . . .
H10A H 1.1011 0.6206 0.4232 0.098 Uiso 1 1 calc GR . . . .
H10B H 0.9869 0.5836 0.4219 0.098 Uiso 1 1 calc GR . . . .
H10C H 1.0128 0.6253 0.5007 0.098 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O9 C40 1.382(4) . ?
O9 C43 1.410(4) . ?
O2 C37 1.382(4) . ?
O2 C36 1.426(4) . ?
O1 C54 1.390(4) . ?
O1 C53 1.418(4) . ?
O3 C26 1.379(4) . ?
O3 C25 1.440(5) . ?
O4 C15 1.391(4) . ?
O4 C14 1.420(4) . ?
O7 C18 1.389(4) . ?
O7 C21 1.423(5) . ?
O5 C4 1.394(4) . ?
O5 C3 1.412(5) . ?
O8 C29 1.387(4) . ?
O8 C32 1.420(5) . ?
O6 C7 1.374(4) . ?
O6 C10 1.429(6) . ?
O10 C57 1.387(4) . ?
O10 C60 1.413(5) . ?
C40 C41 1.377(5) . ?
C40 C39 1.396(5) . ?
C42 C33 1.520(5) . ?
C42 C37 1.386(5) . ?
C42 C41 1.392(5) . ?
C27 C26 1.395(5) . ?
C27 C28 1.389(5) . ?
C27 C22 1.513(5) . ?
C30 C33 1.512(5) . ?
C30 C31 1.387(5) . ?
C30 C29 1.393(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.396(5) . ?
C38 C39 1.379(5) . ?
C26 C31 1.391(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C41 H41 0.9300 . ?
C39 C50 1.511(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.456(6) . ?
C4 C9 1.388(6) . ?
C4 C5 1.381(5) . ?
C31 H31 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.392(5) . ?
C59 H59 0.9300 . ?
C59 C54 1.377(5) . ?
C59 C58 1.395(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.382(5) . ?
C17 C18 1.399(5) . ?
C54 C55 1.388(5) . ?
C6 C7 1.395(5) . ?
C6 C5 1.395(5) . ?
C6 C11 1.511(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C9 1.506(5) . ?
C61 C58 1.517(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C55 1.528(5) . ?
C7 C8 1.384(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(5) . ?
C55 C56 1.389(5) . ?
C15 C16 1.388(5) . ?
C15 C20 1.384(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C19 1.524(5) . ?
C16 C11 1.520(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.387(5) . ?
C57 C58 1.390(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(5) . ?
C35 C34 1.178(6) . ?
C19 C18 1.400(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.470(5) . ?
C5 H5 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C52 C51 1.179(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.501(6) . ?
C51 H51 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C34 H34 0.9300 . ?
C13 C14 1.470(6) . ?
C13 C12 1.173(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C44 C45 1.385(6) . ?
C44 C49 1.387(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.462(6) . ?
C24 C25 1.458(6) . ?
C24 C23 1.187(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C12 H12 0.9300 . ?
C2 C1 1.171(6) . ?
C48 H48 0.9300 . ?
C48 C47 1.386(7) . ?
C48 C49 1.382(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.393(6) . ?
C23 H23 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.381(6) . ?
C49 H49 0.9300 . ?
C46 H46 0.9300 . ?
C1 H1 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 O9 C43 117.5(3) . . ?
C37 O2 C36 116.4(3) . . ?
C54 O1 C53 116.6(3) . . ?
C26 O3 C25 115.6(3) . . ?
C15 O4 C14 115.7(3) . . ?
C18 O7 C21 116.3(3) . . ?
C4 O5 C3 117.5(3) . . ?
C29 O8 C32 115.9(3) . . ?
C7 O6 C10 117.1(3) . . ?
C57 O10 C60 117.6(3) . . ?
O9 C40 C39 114.9(3) . . ?
C41 C40 O9 124.4(3) . . ?
C41 C40 C39 120.6(3) . . ?
C37 C42 C33 120.8(3) . . ?
C37 C42 C41 118.2(3) . . ?
C41 C42 C33 120.9(3) . . ?
C26 C27 C22 121.0(3) . . ?
C28 C27 C26 118.2(3) . . ?
C28 C27 C22 120.8(3) . . ?
C31 C30 C33 120.5(3) . . ?
C31 C30 C29 118.2(3) . . ?
C29 C30 C33 121.3(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C39 C38 C37 121.4(3) . . ?
O3 C26 C27 117.0(3) . . ?
O3 C26 C31 122.8(3) . . ?
C31 C26 C27 120.3(3) . . ?
C42 C33 H33A 109.3 . . ?
C42 C33 H33B 109.3 . . ?
C30 C33 C42 111.7(3) . . ?
C30 C33 H33A 109.3 . . ?
C30 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
O2 C37 C42 117.0(3) . . ?
O2 C37 C38 122.8(3) . . ?
C42 C37 C38 120.2(3) . . ?
C40 C41 C42 121.3(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C40 C39 C50 121.2(3) . . ?
C38 C39 C40 118.1(3) . . ?
C38 C39 C50 120.6(3) . . ?
O2 C36 H36A 110.0 . . ?
O2 C36 H36B 110.0 . . ?
O2 C36 C35 108.5(3) . . ?
H36A C36 H36B 108.4 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C9 C4 O5 115.8(4) . . ?
C5 C4 O5 122.9(4) . . ?
C5 C4 C9 121.3(3) . . ?
C30 C31 C26 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C54 C59 H59 119.5 . . ?
C54 C59 C58 121.0(4) . . ?
C58 C59 H59 119.5 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C59 C54 O1 123.9(3) . . ?
C59 C54 C55 120.6(3) . . ?
C55 C54 O1 115.5(3) . . ?
C7 C6 C11 121.8(3) . . ?
C5 C6 C7 117.3(4) . . ?
C5 C6 C11 120.8(4) . . ?
H61A C61 H61B 108.0 . . ?
C9 C61 H61A 109.4 . . ?
C9 C61 H61B 109.4 . . ?
C9 C61 C58 111.0(3) . . ?
C58 C61 H61A 109.4 . . ?
C58 C61 H61B 109.4 . . ?
C39 C50 H50A 109.4 . . ?
C39 C50 H50B 109.4 . . ?
C39 C50 C55 111.2(3) . . ?
H50A C50 H50B 108.0 . . ?
C55 C50 H50A 109.4 . . ?
C55 C50 H50B 109.4 . . ?
O6 C7 C6 115.9(4) . . ?
O6 C7 C8 123.7(4) . . ?
C8 C7 C6 120.4(4) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.3(4) . . ?
C9 C8 H8 118.9 . . ?
C54 C55 C50 120.5(3) . . ?
C54 C55 C56 118.8(3) . . ?
C56 C55 C50 120.7(3) . . ?
O8 C29 C30 117.3(3) . . ?
O8 C29 C28 122.3(3) . . ?
C28 C29 C30 120.3(3) . . ?
C16 C15 O4 115.7(3) . . ?
C20 C15 O4 123.1(3) . . ?
C20 C15 C16 121.1(3) . . ?
C27 C22 H22A 109.2 . . ?
C27 C22 H22B 109.2 . . ?
C27 C22 C19 112.2(3) . . ?
H22A C22 H22B 107.9 . . ?
C19 C22 H22A 109.2 . . ?
C19 C22 H22B 109.2 . . ?
C4 C9 C61 122.1(3) . . ?
C4 C9 C8 116.8(4) . . ?
C8 C9 C61 120.9(4) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C11 121.4(3) . . ?
C15 C16 C11 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
O10 C57 C56 123.1(4) . . ?
O10 C57 C58 116.1(3) . . ?
C56 C57 C58 120.8(3) . . ?
C15 C20 H20 119.3 . . ?
C15 C20 C19 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C34 C35 C36 179.2(4) . . ?
C20 C19 C22 120.1(3) . . ?
C20 C19 C18 117.9(3) . . ?
C18 C19 C22 122.0(3) . . ?
O1 C53 H53A 110.3 . . ?
O1 C53 H53B 110.3 . . ?
O1 C53 C52 107.2(3) . . ?
H53A C53 H53B 108.5 . . ?
C52 C53 H53A 110.3 . . ?
C52 C53 H53B 110.3 . . ?
O7 C18 C17 123.2(3) . . ?
O7 C18 C19 116.7(3) . . ?
C17 C18 C19 120.1(3) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C59 C58 C61 120.0(3) . . ?
C57 C58 C59 118.2(3) . . ?
C57 C58 C61 121.8(3) . . ?
C6 C11 C16 112.4(3) . . ?
C6 C11 H11A 109.1 . . ?
C6 C11 H11B 109.1 . . ?
C16 C11 H11A 109.1 . . ?
C16 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C51 C52 C53 178.8(4) . . ?
O9 C43 H43A 110.1 . . ?
O9 C43 H43B 110.1 . . ?
O9 C43 C44 107.8(3) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
C52 C51 H51 180.0 . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 C34 H34 180.0 . . ?
C12 C13 C14 176.7(5) . . ?
O4 C14 C13 107.8(3) . . ?
O4 C14 H14A 110.1 . . ?
O4 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 C49 118.5(4) . . ?
C49 C44 C43 120.9(4) . . ?
O5 C3 H3 126.4 . . ?
O5 C3 C2 107.3(4) . . ?
C2 C3 H3 126.4 . . ?
C23 C24 C25 176.0(5) . . ?
O3 C25 C24 109.1(3) . . ?
O3 C25 H25A 109.9 . . ?
O3 C25 H25B 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C12 H12 180.0 . . ?
C1 C2 C3 179.0(5) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.1(4) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(4) . . ?
C46 C45 H45 119.8 . . ?
C24 C23 H23 180.0 . . ?
C48 C47 H47 120.4 . . ?
C46 C47 C48 119.2(4) . . ?
C46 C47 H47 120.4 . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.3(5) . . ?
C48 C49 H49 119.4 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
C2 C1 H1 180.0 . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
O9 C40 C41 C42 176.6(3) . . . . ?
O9 C40 C39 C38 -175.8(3) . . . . ?
O9 C40 C39 C50 1.2(5) . . . . ?
O9 C43 C44 C45 -40.1(5) . . . . ?
O9 C43 C44 C49 141.9(4) . . . . ?
O1 C54 C55 C50 -1.8(5) . . . . ?
O1 C54 C55 C56 -180.0(3) . . . . ?
O3 C26 C31 C30 179.1(3) . . . . ?
O4 C15 C16 C17 178.1(3) . . . . ?
O4 C15 C16 C11 -2.4(5) . . . . ?
O4 C15 C20 C19 -178.8(3) . . . . ?
O5 C4 C9 C61 -4.3(5) . . . . ?
O5 C4 C9 C8 -179.3(3) . . . . ?
O5 C4 C5 C6 178.9(3) . . . . ?
O6 C7 C8 C9 178.4(3) . . . . ?
O10 C57 C58 C59 -179.9(3) . . . . ?
O10 C57 C58 C61 -2.2(5) . . . . ?
C40 O9 C43 C44 -172.3(3) . . . . ?
C40 C39 C50 C55 -86.6(4) . . . . ?
C27 C26 C31 C30 -0.1(6) . . . . ?
C27 C28 C29 O8 178.3(3) . . . . ?
C27 C28 C29 C30 1.5(6) . . . . ?
C27 C22 C19 C20 81.2(4) . . . . ?
C27 C22 C19 C18 -97.8(4) . . . . ?
C38 C39 C50 C55 90.4(4) . . . . ?
C26 O3 C25 C24 -166.2(3) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C26 C27 C22 C19 -85.1(4) . . . . ?
C33 C42 C37 O2 0.5(5) . . . . ?
C33 C42 C37 C38 -178.2(3) . . . . ?
C33 C42 C41 C40 -178.9(3) . . . . ?
C33 C30 C31 C26 -175.4(3) . . . . ?
C33 C30 C29 O8 -2.3(5) . . . . ?
C33 C30 C29 C28 174.7(3) . . . . ?
C37 O2 C36 C35 -165.8(3) . . . . ?
C37 C42 C33 C30 -90.4(4) . . . . ?
C37 C42 C41 C40 -1.9(5) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C37 C38 C39 C50 -177.0(3) . . . . ?
C41 C40 C39 C38 2.9(5) . . . . ?
C41 C40 C39 C50 180.0(3) . . . . ?
C41 C42 C33 C30 86.5(4) . . . . ?
C41 C42 C37 O2 -176.5(3) . . . . ?
C41 C42 C37 C38 4.8(5) . . . . ?
C39 C40 C41 C42 -2.0(5) . . . . ?
C39 C38 C37 O2 177.5(3) . . . . ?
C39 C38 C37 C42 -4.0(5) . . . . ?
C39 C50 C55 C54 -84.0(4) . . . . ?
C39 C50 C55 C56 94.2(4) . . . . ?
C36 O2 C37 C42 161.2(3) . . . . ?
C36 O2 C37 C38 -20.2(5) . . . . ?
C4 O5 C3 C2 -163.6(3) . . . . ?
C31 C30 C33 C42 85.2(4) . . . . ?
C31 C30 C29 O8 -179.8(3) . . . . ?
C31 C30 C29 C28 -2.9(5) . . . . ?
C28 C27 C26 O3 179.5(3) . . . . ?
C28 C27 C26 C31 -1.2(5) . . . . ?
C28 C27 C22 C19 92.9(4) . . . . ?
C59 C54 C55 C50 178.7(3) . . . . ?
C59 C54 C55 C56 0.5(6) . . . . ?
C17 C16 C11 C6 96.7(4) . . . . ?
C54 O1 C53 C52 -176.1(3) . . . . ?
C54 C59 C58 C61 -178.5(3) . . . . ?
C54 C59 C58 C57 -0.8(6) . . . . ?
C54 C55 C56 C57 0.9(6) . . . . ?
C6 C7 C8 C9 -0.7(6) . . . . ?
C50 C55 C56 C57 -177.3(3) . . . . ?
C7 C6 C5 C4 0.5(5) . . . . ?
C7 C6 C11 C16 -84.2(4) . . . . ?
C7 C8 C9 C4 0.1(5) . . . . ?
C7 C8 C9 C61 -174.9(3) . . . . ?
C55 C56 C57 O10 179.9(4) . . . . ?
C55 C56 C57 C58 -2.3(6) . . . . ?
C29 C30 C33 C42 -92.3(4) . . . . ?
C29 C30 C31 C26 2.2(5) . . . . ?
C15 O4 C14 C13 -173.8(3) . . . . ?
C15 C16 C11 C6 -82.7(4) . . . . ?
C15 C20 C19 C22 -177.0(3) . . . . ?
C15 C20 C19 C18 2.0(5) . . . . ?
C22 C27 C26 O3 -2.4(5) . . . . ?
C22 C27 C26 C31 176.9(3) . . . . ?
C22 C27 C28 C29 -177.6(3) . . . . ?
C22 C19 C18 O7 -3.2(5) . . . . ?
C22 C19 C18 C17 177.0(3) . . . . ?
C9 C4 C5 C6 -1.2(5) . . . . ?
C9 C61 C58 C59 85.7(4) . . . . ?
C9 C61 C58 C57 -91.9(4) . . . . ?
C16 C17 C18 O7 -178.6(3) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C16 C15 C20 C19 -1.2(6) . . . . ?
C56 C57 C58 C59 2.2(6) . . . . ?
C56 C57 C58 C61 179.8(3) . . . . ?
C20 C15 C16 C17 0.3(5) . . . . ?
C20 C15 C16 C11 179.8(3) . . . . ?
C20 C19 C18 O7 177.9(3) . . . . ?
C20 C19 C18 C17 -1.9(5) . . . . ?
C53 O1 C54 C59 -4.6(5) . . . . ?
C53 O1 C54 C55 175.9(3) . . . . ?
C18 C17 C16 C15 -0.3(6) . . . . ?
C18 C17 C16 C11 -179.8(3) . . . . ?
C5 C4 C9 C61 175.8(3) . . . . ?
C5 C4 C9 C8 0.8(5) . . . . ?
C5 C6 C7 O6 -178.8(3) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C5 C6 C11 C16 94.1(4) . . . . ?
C58 C59 C54 O1 180.0(3) . . . . ?
C58 C59 C54 C55 -0.5(6) . . . . ?
C58 C61 C9 C4 -92.4(4) . . . . ?
C58 C61 C9 C8 82.4(4) . . . . ?
C11 C6 C7 O6 -0.5(5) . . . . ?
C11 C6 C7 C8 178.8(3) . . . . ?
C11 C6 C5 C4 -177.8(3) . . . . ?
C43 O9 C40 C41 -1.9(5) . . . . ?
C43 O9 C40 C39 176.8(3) . . . . ?
C43 C44 C45 C46 -177.4(4) . . . . ?
C43 C44 C49 C48 176.9(4) . . . . ?
C21 O7 C18 C17 6.4(5) . . . . ?
C21 O7 C18 C19 -173.4(3) . . . . ?
C14 O4 C15 C16 175.2(3) . . . . ?
C14 O4 C15 C20 -7.1(5) . . . . ?
C44 C45 C46 C47 0.1(7) . . . . ?
C3 O5 C4 C9 159.2(3) . . . . ?
C3 O5 C4 C5 -20.9(5) . . . . ?
C25 O3 C26 C27 169.7(3) . . . . ?
C25 O3 C26 C31 -9.6(5) . . . . ?
C32 O8 C29 C30 -136.9(3) . . . . ?
C32 O8 C29 C28 46.2(5) . . . . ?
C48 C47 C46 C45 -0.4(7) . . . . ?
C45 C44 C49 C48 -1.1(7) . . . . ?
C47 C48 C49 C44 0.8(7) . . . . ?
C49 C44 C45 C46 0.7(6) . . . . ?
C49 C48 C47 C46 -0.1(7) . . . . ?
C60 O10 C57 C56 -0.8(6) . . . . ?
C60 O10 C57 C58 -178.7(4) . . . . ?
C10 O6 C7 C6 177.2(4) . . . . ?
C10 O6 C7 C8 -2.0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 355.4 99.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.844
####################################################################### 
# 
# 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_cop-1d-zjy_sq
_database_code_depnum_ccdc_archive 'CCDC 2106131'
loop_
_audit_author_name
_audit_author_address
'Zhao Jian'
;Tianjin University
China
;
_audit_update_record             
;
2021-08-28 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H59 Br O10, C60 H55 Br O10, C H Cl3'
_chemical_formula_sum            'C121 H115 Br2 Cl3 O20'
_chemical_formula_weight         2155.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.9624(2)
_cell_length_b                   20.2304(2)
_cell_length_c                   23.4932(5)
_cell_angle_alpha                88.7250(10)
_cell_angle_beta                 77.306(2)
_cell_angle_gamma                79.7420(10)
_cell_volume                     5913.17(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45663
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      73.5340
_cell_measurement_theta_min      1.9120
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            153530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.999
_diffrn_reflns_theta_min         1.928
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  45.00   0.50    0.32    --   35.61  57.00 -60.00   70
  2  ω     49.00 112.00   0.50    0.32    --   35.61  57.00 -60.00  126
  3  ω    124.00 150.00   0.50    0.32    --   72.00  84.00-134.03   52
  4  ω     80.00 153.00   0.50    0.32    --   72.00  83.00 -31.36  146
  5  ω    106.00 132.00   0.50    0.32    --   72.00  83.00  68.49   52
  6  ω    122.00 148.00   0.50    0.32    --   72.00  84.00 101.70   52
  7  ω    100.00 138.00   0.50    0.32    --   72.00  84.00 176.24   76
  8  ω     78.00 162.00   0.50    1.28    --  109.95  77.00 150.00  168
  9  ω     73.00 132.00   0.50    1.28    --  109.95 136.00  13.00  118
 10  ω     87.00 175.00   0.50    1.28    --  109.95 111.00 -60.00  176
 11  ω     92.00 177.00   0.50    1.28    --  109.95  61.00-150.00  170
 12  ω    110.00 140.00   0.50    1.28    --  109.95 -61.00 -90.00   60
 13  ω     77.00 125.00   0.50    1.28    --  109.95-136.00 -50.00   96
 14  ω     66.00 103.00   0.50    1.28    --  109.95-133.00 127.00   74
 15  ω     35.00 109.00   0.50    1.28    --  109.95 -94.00 150.00  148
 16  ω     26.00 101.00   0.50    0.32    --   35.61-133.00 127.00  150
 17  ω     27.00 108.00   0.50    1.28    --  109.95-111.00 150.00  162
 18  ω     26.00 108.00   0.50    1.28    --  109.95 -94.00   0.00  164
 19  ω     38.00 107.00   0.50    1.28    --  109.95 -94.00 -30.00  138
 20  ω     26.00 105.00   0.50    0.32    --   35.61-136.00 -50.00  158
 21  ω     31.00 107.00   0.50    1.28    --  109.95 -94.00-120.00  152
 22  ω     36.00  90.00   0.50    1.28    --  109.95 -61.00 -90.00  108
 23  ω     -1.00 118.00   0.50    0.32    --   35.61  37.00 -90.00  238
 24  ω     74.00 107.00   0.50    1.28    --  109.95 133.00-164.00   66
 25  ω     72.00 170.00   0.50    1.28    --  109.95  77.00 -90.00  196
 26  ω     47.00 121.00   0.50    0.32    --   35.61 179.00  30.00  148
 27  ω     47.00 124.00   0.50    0.32    --   44.00  83.00 -38.51  154
 28  ω     31.00  73.00   0.50    0.32    --   72.00  83.00  24.37   84
 29  ω     31.00  57.00   0.50    0.32    --   72.00  83.00  68.49   52
 30  ω     31.00  57.00   0.50    0.32    --   72.00  84.00 101.70   52
 31  ω     29.00  55.00   0.50    0.32    --   68.00  84.00 146.99   52
 32  ω     31.00  57.00   0.50    0.32    --   72.00  84.00 176.24   52
 33  ω     15.00  40.00   0.50    0.32    --   60.00  92.00 178.47   50
 34  ω     10.00  35.00   0.50    0.32    --   56.00  94.00 120.88   50
 35  ω      6.00 113.00   0.50    0.32    --   35.61  57.00 120.00  214
 36  ω     31.00  57.00   0.50    0.32    --   72.00  83.00 -31.36   52
 37  ω     16.00  41.00   0.50    0.32    --   60.00  89.00  -3.89   50
 38  ω     15.00  40.00   0.50    0.32    --   60.00  92.00  52.27   50
 39  ω      4.00  43.00   0.50    0.32    --   44.00  85.00  24.96   78
 40  ω      6.00  31.00   0.50    0.32    --   52.00  95.00  -0.40   50
 41  ω     -8.00  17.00   0.50    0.32    --   40.00  98.00 -34.88   50
 42  ω     15.00  41.00   0.50    0.32    --   60.00  92.00 -80.24   52
 43  ω     12.00  40.00   0.50    0.32    --   56.00  91.00-118.07   56
 44  ω     31.00  56.00   0.50    0.32    --   72.00  84.00-134.03   50
 45  ω    -42.00   3.00   0.50    0.32    --  -35.61 -77.00-180.00   90
 46  ω    -62.00 -33.00   0.50    1.28    --  -72.00 -79.00-119.37   58
 47  ω    -67.00 -41.00   0.50    1.28    --  -80.00 -80.00 -70.11   52
 48  ω    -66.00 -41.00   0.50    1.28    --  -80.00 -80.00 -33.68   50
 49  ω    -76.00 -50.00   0.50    1.28    --  -88.00 -78.00  16.59   52
 50  ω    -70.00 -45.00   0.50    1.28    --  -84.00 -79.00  66.40   50
 51  ω    -65.00 -39.00   0.50    1.28    --  -80.00 -82.00 109.62   52
 52  ω    -69.00 -43.00   0.50    1.28    --  -84.00 -84.00 160.71   52
 53  ω    -70.00 -44.00   0.50    1.28    --  -84.00 -80.00 175.49   52
 54  ω    -75.00 -49.00   0.50    1.28    --  -88.00 -78.00 121.31   52
 55  ω    -77.00 -51.00   0.50    1.28    --  -92.00 -84.00 107.00   52
 56  ω    -85.00 -60.00   0.50    1.28    -- -100.00 -80.00  47.17   50
 57  ω    -77.00 -51.00   0.50    1.28    --  -92.00 -83.00   5.85   52
 58  ω    -83.00 -51.00   0.50    1.28    --  -92.00 -83.00 -73.59   64
 59  ω    -74.00 -49.00   0.50    1.28    --  -88.00 -78.00-124.95   50
 60  ω    -73.00 -47.00   0.50    1.28    --  -84.00 -76.00-158.11   52
 61  ω    -80.00 -54.00   0.50    1.28    --  -92.00 -77.00-100.51   52
 62  ω    -92.00 -59.00   0.50    1.28    -- -100.00 -82.00-177.16   66
 63  ω    -92.00 -59.00   0.50    1.28    -- -100.00 -83.00-111.83   66
 64  ω    -99.00 -66.00   0.50    1.28    -- -100.00-136.00 -50.00   66
 65  ω    -87.00 -61.00   0.50    1.28    -- -100.00 -83.00  -5.09   52
 66  ω   -105.00 -79.00   0.50    1.28    --  -84.00 -79.00  66.40   52
 67  ω    -93.00 -59.00   0.50    1.28    -- -100.00 -84.00  38.59   68
 68  ω   -103.00 -61.00   0.50    1.28    -- -100.00 -81.00   2.77   84
 69  ω    -93.00 -61.00   0.50    1.28    -- -100.00 -83.00 -84.08   64
 70  ω    -95.00 -59.00   0.50    1.28    -- -100.00 -82.00 -55.18   72
 71  ω    -99.00 -59.00   0.50    1.28    -- -100.00 -83.00 -21.09   80
 72  ω   -113.00 -59.00   0.50    1.28    -- -100.00 -82.00  88.42  108
 73  ω    -85.00 -59.00   0.50    1.28    -- -100.00 -84.00 143.48   52
 74  ω    -84.00 -59.00   0.50    1.28    -- -100.00 -82.00 172.60   50
 75  ω   -101.00 -76.00   0.50    1.28    --  -84.00 -84.00 160.71   50
 76  ω    -92.00 -59.00   0.50    1.28    -- -100.00 -82.00  79.15   66
 77  ω   -125.00 -99.00   0.50    1.28    -- -100.00-133.00 127.00   52
 78  ω   -131.00 -44.00   0.50    1.28    --  -84.00 -80.00  42.47  174
 79  ω   -137.00-108.00   0.50    1.28    -- -100.00 -83.00 -21.09   58
 80  ω   -145.00-119.00   0.50    1.28    --  -92.00 -77.00-100.51   52
 81  ω   -142.00 -59.00   0.50    1.28    -- -100.00 -83.00-148.47  166
 82  ω   -114.00 -45.00   0.50    0.32    --  -35.61 -77.00-180.00  138
 83  ω   -153.00 -59.00   0.50    1.28    -- -100.00 -84.00-128.03  188
 84  ω   -153.00-127.00   0.50    1.28    -- -100.00 -83.00  -5.09   52
 85  ω   -142.00-117.00   0.50    1.28    -- -100.00 -84.00  38.59   50
 86  ω   -147.00-122.00   0.50    1.28    -- -100.00 -81.00   2.77   50
 87  ω   -138.00 -64.00   0.50    1.28    -- -100.00 -75.00  48.55  148
 88  ω   -146.00 -97.00   0.50    1.28    -- -100.00 -82.00 172.60   98
 89  ω   -149.00 -61.00   0.50    1.28    -- -100.00 -84.00 110.65  176
 90  ω   -164.00-138.00   0.50    1.28    --  -84.00 -80.00  42.47   52
 91  ω   -162.00 -65.00   0.50    1.28    -- -100.00 -75.00  14.85  194
 92  ω   -168.00-143.00   0.50    1.28    -- -100.00 -83.00-148.47   50
 93  ω   -177.00-123.00   0.50    1.28    -- -100.00 -82.00-177.16  108
 94  ω   -174.00-116.00   0.50    1.28    -- -100.00 -83.00-111.83  116
 95  ω   -177.00 -60.00   0.50    1.28    -- -100.00 -82.00 -32.79  234
 96  ω   -175.00-104.00   0.50    1.28    -- -100.00 -80.00  47.17  142
 97  ω   -169.00 -62.00   0.50    1.28    -- -100.00 -77.00 150.00  214
 98  ω   -163.00-136.00   0.50    1.28    -- -100.00 -83.00 -84.08   54
 99  ω   -173.00-103.00   0.50    1.28    -- -100.00 -82.00 -55.18  140
100  ω   -168.00 -99.00   0.50    1.28    -- -100.00 -82.00  79.15  138
101  ω   -171.00 -60.00   0.50    1.28    -- -100.00 -84.00  70.28  222
102  ω   -173.00-100.00   0.50    1.28    -- -100.00 -84.00 143.48  146
103  ω   -170.00 -62.00   0.50    1.28    -- -100.00 -81.00 120.94  216
104  ω     -8.00  23.00   0.50    0.32    --   40.00  97.00  98.16   62
105  ω    -89.00 -26.00   0.50    0.32    --  -35.61 136.00  13.00  126
106  ω    -85.00 -60.00   0.50    1.28    -- -100.00 136.00  13.00   50
107  ω    -85.00 -60.00   0.50    0.32    --  -35.61 133.00-164.00   50
108  ω    -96.00 -71.00   0.50    1.28    -- -100.00 133.00-164.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0113465000
_diffrn_orient_matrix_UB_12      0.0092468000
_diffrn_orient_matrix_UB_13      -0.0637373000
_diffrn_orient_matrix_UB_21      -0.1180718000
_diffrn_orient_matrix_UB_22      0.0341751000
_diffrn_orient_matrix_UB_23      0.0213702000
_diffrn_orient_matrix_UB_31      0.0354289000
_diffrn_orient_matrix_UB_32      0.0688282000
_diffrn_orient_matrix_UB_33      -0.0007180000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19529
_reflns_number_total             23156
_reflns_odcompleteness_completeness 99.98
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         23156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      1.054
_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)+(0.1378P)²+7.7289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2698
_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 Riding coordinates:
 C36(H36A,H36B,H36C)
2.b Ternary CH refined with riding coordinates:
 C121(H121)
2.c Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C74(H74A,H74B), C71(H71A,H71B), C82(H82A,H82B), C49(H49A,
 H49B), C63(H63A,H63B), C10(H10A,H10B), C26(H26A,H26B), C11(H11A,H11B),
 C52(H52A,H52B), C19(H19A,H19B), C3(H3A,H3B), C12(H12A,H12B), C114(H11C,H11D),
 C85(H85A,H85B), C41(H41A,H41B), C13(H13A,H13B), C37(H37A,H37B), C14(H14A,H14B),
  C93(H93A,H93B), C104(H10C,H10D), C96(H96A,H96B), C107(H10E,H10F), C30(H30A,
 H30B), C15(H15A,H15B), C115(H11E,H11F), C16(H16A,H16B), C116(H11G,H11H)
2.d Aromatic/amide H refined with riding coordinates:
 C80(H80), C5(H5), C54(H54), C57(H57), C87(H87), C68(H68), C77(H77), C25(H25),
 C65(H65), C22(H22), C32(H32), C8(H8), C46(H46), C110(H110), C43(H43),
 C113(H113), C102(H102), C99(H99), C90(H90), C35(H35), C119(H119), C118(H118),
 C120(H120), C117(H117)
2.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C70(H70A,H70B,H70C), C81(H81A,H81B,H81C), C48(H48A,H48B,
 H48C), C59(H59A,H59B,H59C), C103(H10G,H10H,H10I), C92(H92A,H92B,H92C)
2.f :
 C72(H72), C61(H61), C1(H1), C94(H94), C17(H17), C105(H105), C50(H50),
 C83(H83), C39(H39), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.83674(5) 0.13847(3) 0.89421(3) 0.08163(19) Uani 1 1 d . . . . .
Br1 Br 0.52925(5) 0.77001(3) 0.60786(3) 0.0862(2) Uani 1 1 d . . . . .
Cl2 Cl 1.2125(3) 0.45928(12) 0.81887(17) 0.1673(11) Uani 1 1 d . . . . .
O1 O 0.6239(2) 0.00566(12) 0.87036(12) 0.0506(6) Uani 1 1 d . . . . .
O5 O 0.5617(2) 0.18343(12) 1.02161(12) 0.0518(6) Uani 1 1 d . . . . .
O19 O 0.4340(2) 0.62722(13) 0.51775(13) 0.0550(6) Uani 1 1 d . . . . .
O11 O 0.4961(3) 0.62605(12) 0.86239(12) 0.0577(7) Uani 1 1 d . . . . .
O16 O 0.4349(2) 0.87934(12) 0.76699(13) 0.0559(7) Uani 1 1 d . . . . .
O20 O 0.2372(2) 0.71116(13) 0.71657(13) 0.0565(7) Uani 1 1 d . . . . .
O7 O 0.3796(2) 0.25408(13) 0.84767(14) 0.0576(7) Uani 1 1 d . . . . .
O12 O 0.5140(2) 0.46673(12) 0.69079(13) 0.0577(7) Uani 1 1 d . . . . .
O6 O 0.5230(2) 0.43824(13) 0.92819(14) 0.0595(7) Uani 1 1 d . . . . .
O2 O 0.9856(2) 0.00584(14) 0.75340(13) 0.0590(7) Uani 1 1 d . . . . .
O18 O 0.7655(2) 0.73552(14) 0.44403(15) 0.0639(7) Uani 1 1 d . . . . .
O14 O 1.0220(2) 0.66585(17) 0.60340(15) 0.0692(8) Uani 1 1 d . . . . .
O13 O 0.8359(2) 0.49079(15) 0.53235(15) 0.0663(8) Uani 1 1 d . . . . .
O17 O 0.7500(3) 0.89110(15) 0.60465(15) 0.0694(8) Uani 1 1 d . . . . .
O3 O 1.1372(3) 0.19549(15) 0.82028(17) 0.0714(9) Uani 1 1 d . . . . .
O4 O 0.8740(3) 0.30483(17) 0.99369(17) 0.0770(9) Uani 1 1 d . . . . .
O9 O 0.8835(3) 0.42834(16) 0.78103(18) 0.0797(10) Uani 1 1 d . . . . .
O10 O 0.9619(3) 0.21969(18) 0.62556(16) 0.0859(11) Uani 1 1 d . . . . .
O8 O 0.6417(3) 0.1175(2) 0.65907(17) 0.0888(11) Uani 1 1 d . . . . .
O15 O 0.8169(4) 0.7564(2) 0.80385(18) 0.0937(12) Uani 1 1 d . . . . .
C75 C 0.5608(3) 0.06748(16) 0.86679(16) 0.0438(8) Uani 1 1 d . . . . .
C58 C 0.5408(3) 0.53825(16) 0.55526(16) 0.0443(8) Uani 1 1 d . . . . .
C76 C 0.5454(3) 0.08537(17) 0.81132(17) 0.0452(8) Uani 1 1 d . . . . .
C80 C 0.5135(3) 0.11002(16) 0.91468(17) 0.0432(7) Uani 1 1 d . . . . .
H80 H 0.5232 0.0965 0.9515 0.052 Uiso 1 1 calc R . . . .
C53 C 0.5370(3) 0.59369(17) 0.51910(17) 0.0474(8) Uani 1 1 d . . . . .
C5 C 0.3363(3) 0.61434(17) 0.65620(16) 0.0448(8) Uani 1 1 d . . . . .
H5 H 0.3105 0.6324 0.6242 0.054 Uiso 1 1 calc R . . . .
C9 C 0.3411(3) 0.62391(17) 0.75815(17) 0.0491(8) Uani 1 1 d . . . . .
C78 C 0.4387(3) 0.19123(17) 0.85236(18) 0.0475(8) Uani 1 1 d . . . . .
C20 C 0.4475(3) 0.81612(17) 0.79046(16) 0.0484(8) Uani 1 1 d . . . . .
C79 C 0.4520(3) 0.17225(17) 0.90851(17) 0.0451(8) Uani 1 1 d . . . . .
C60 C 0.4406(3) 0.51726(17) 0.59152(16) 0.0466(8) Uani 1 1 d . . . . .
H60A H 0.3832 0.5268 0.5705 0.056 Uiso 1 1 calc R . . . .
H60B H 0.4545 0.4692 0.5976 0.056 Uiso 1 1 calc R . . . .
C67 C 0.5316(3) 0.37431(17) 0.95111(18) 0.0502(8) Uani 1 1 d . . . . .
C54 C 0.6301(3) 0.61195(18) 0.48671(17) 0.0489(8) Uani 1 1 d . . . . .
H54 H 0.6254 0.6481 0.4617 0.059 Uiso 1 1 calc R . . . .
C64 C 0.5564(3) 0.24711(17) 0.99896(16) 0.0466(8) Uani 1 1 d . . . . .
C86 C 0.8970(3) 0.03168(18) 0.73038(18) 0.0532(9) Uani 1 1 d . . . . .
C4 C 0.3043(3) 0.64959(17) 0.70899(17) 0.0480(8) Uani 1 1 d . . . . .
C23 C 0.4820(3) 0.68995(17) 0.83979(16) 0.0503(9) Uani 1 1 d . . . . .
C55 C 0.7306(3) 0.57692(17) 0.49096(17) 0.0489(8) Uani 1 1 d . . . . .
C6 C 0.4050(3) 0.55345(17) 0.64999(16) 0.0471(8) Uani 1 1 d . . . . .
C56 C 0.7347(3) 0.52260(18) 0.52787(18) 0.0516(9) Uani 1 1 d . . . . .
C57 C 0.6415(3) 0.50296(18) 0.55863(17) 0.0502(8) Uani 1 1 d . . . . .
H57 H 0.6464 0.4654 0.5821 0.060 Uiso 1 1 calc R . . . .
C33 C 0.7046(3) 0.83343(18) 0.75783(19) 0.0536(9) Uani 1 1 d . . . . .
C87 C 0.7951(3) 0.01861(17) 0.75265(17) 0.0486(8) Uani 1 1 d . . . . .
H87 H 0.7845 -0.0111 0.7833 0.058 Uiso 1 1 calc R . . . .
C69 C 0.4738(3) 0.26690(17) 0.96919(17) 0.0468(8) Uani 1 1 d . . . . .
C68 C 0.4616(3) 0.33053(18) 0.94618(17) 0.0483(8) Uani 1 1 d . . . . .
H68 H 0.4060 0.3445 0.9271 0.058 Uiso 1 1 calc R . . . .
C77 C 0.4835(3) 0.14776(17) 0.80509(18) 0.0476(8) Uani 1 1 d . . . . .
H77 H 0.4720 0.1605 0.7684 0.057 Uiso 1 1 calc R . . . .
C25 C 0.3743(3) 0.77295(18) 0.79284(17) 0.0491(8) Uani 1 1 d . . . . .
H25 H 0.3131 0.7867 0.7780 0.059 Uiso 1 1 calc R . . . .
C66 C 0.6140(3) 0.35426(18) 0.98026(19) 0.0521(9) Uani 1 1 d . . . . .
C24 C 0.3909(3) 0.70937(17) 0.81711(16) 0.0478(8) Uani 1 1 d . . . . .
C65 C 0.6253(3) 0.29055(18) 1.00409(18) 0.0515(9) Uani 1 1 d . . . . .
H65 H 0.6801 0.2769 1.0238 0.062 Uiso 1 1 calc R . . . .
C74 C 0.6501(3) -0.01192(18) 0.92492(17) 0.0513(9) Uani 1 1 d . . . . .
H74A H 0.5870 -0.0202 0.9530 0.062 Uiso 1 1 calc R . . . .
H74B H 0.6776 0.0241 0.9399 0.062 Uiso 1 1 calc R . . . .
C71 C 0.4012(3) 0.21863(17) 0.96080(19) 0.0497(8) Uani 1 1 d . . . . .
H71A H 0.3333 0.2439 0.9553 0.060 Uiso 1 1 calc R . . . .
H71B H 0.3868 0.1920 0.9956 0.060 Uiso 1 1 calc R . . . .
C21 C 0.5380(3) 0.79693(18) 0.81464(17) 0.0504(9) Uani 1 1 d . . . . .
C82 C 0.5956(3) 0.03941(18) 0.75859(18) 0.0526(9) Uani 1 1 d . . . . .
H82A H 0.5974 -0.0069 0.7706 0.063 Uiso 1 1 calc R . . . .
H82B H 0.5509 0.0478 0.7302 0.063 Uiso 1 1 calc R . . . .
C49 C 0.8320(3) 0.5993(2) 0.4575(2) 0.0561(9) Uani 1 1 d . . . . .
H49A H 0.8202 0.6178 0.4205 0.067 Uiso 1 1 calc R . . . .
H49B H 0.8897 0.5608 0.4493 0.067 Uiso 1 1 calc R . . . .
C22 C 0.5534(4) 0.73357(18) 0.83938(17) 0.0516(9) Uani 1 1 d . . . . .
H22 H 0.6126 0.7204 0.8559 0.062 Uiso 1 1 calc R . . . .
C63 C 0.6476(3) 0.16051(18) 1.05033(18) 0.0498(8) Uani 1 1 d . . . . .
H63A H 0.6413 0.1889 1.0841 0.060 Uiso 1 1 calc R . . . .
H63B H 0.7163 0.1618 1.0240 0.060 Uiso 1 1 calc R . . . .
C45 C 0.9576(3) 0.6819(2) 0.5637(2) 0.0586(10) Uani 1 1 d . . . . .
C31 C 0.7632(3) 0.85911(19) 0.6555(2) 0.0563(10) Uani 1 1 d . . . . .
C47 C 0.8649(3) 0.6520(2) 0.49158(19) 0.0522(9) Uani 1 1 d . . . . .
C88 C 0.7079(4) 0.04903(18) 0.73024(17) 0.0524(9) Uani 1 1 d . . . . .
C7 C 0.4443(3) 0.52754(18) 0.69843(18) 0.0518(9) Uani 1 1 d . . . . .
C32 C 0.6867(3) 0.86760(18) 0.70785(19) 0.0522(9) Uani 1 1 d . . . . .
H32 H 0.6221 0.8969 0.7095 0.063 Uiso 1 1 calc R . . . .
C10 C 0.3121(3) 0.66241(18) 0.81576(17) 0.0514(9) Uani 1 1 d . . . . .
H10A H 0.3132 0.6310 0.8475 0.062 Uiso 1 1 calc R . . . .
H10B H 0.2399 0.6883 0.8210 0.062 Uiso 1 1 calc R . . . .
C8 C 0.4112(3) 0.56223(18) 0.75170(18) 0.0525(9) Uani 1 1 d . . . . .
H8 H 0.4364 0.5439 0.7838 0.063 Uiso 1 1 calc R . . . .
C46 C 0.9301(3) 0.6339(2) 0.53099(19) 0.0551(9) Uani 1 1 d . . . . .
H46 H 0.9560 0.5886 0.5357 0.066 Uiso 1 1 calc R . . . .
C62 C 0.6398(3) 0.0916(2) 1.06820(19) 0.0554(9) Uani 1 1 d . . . . .
C44 C 0.9197(3) 0.7502(2) 0.5573(2) 0.0603(11) Uani 1 1 d . . . . .
C27 C 0.5843(4) 0.60836(19) 0.89076(19) 0.0587(10) Uani 1 1 d . . . . .
H27A H 0.6504 0.6112 0.8635 0.088 Uiso 1 1 calc GR . . . .
H27B H 0.5864 0.5633 0.9048 0.088 Uiso 1 1 calc GR . . . .
H27C H 0.5753 0.6388 0.9230 0.088 Uiso 1 1 calc GR . . . .
C109 C 0.7922(3) 0.38266(19) 0.9343(2) 0.0591(10) Uani 1 1 d . . . . .
C42 C 0.8287(3) 0.7201(2) 0.4849(2) 0.0566(10) Uani 1 1 d . . . . .
C91 C 0.9186(4) 0.0725(2) 0.68245(19) 0.0595(10) Uani 1 1 d . . . . .
C110 C 0.7949(4) 0.41433(19) 0.8816(2) 0.0630(11) Uani 1 1 d . . . . .
H110 H 0.7380 0.4482 0.8780 0.076 Uiso 1 1 calc R . . . .
C43 C 0.8567(3) 0.7686(2) 0.5169(2) 0.0610(11) Uani 1 1 d . . . . .
H43 H 0.8329 0.8139 0.5111 0.073 Uiso 1 1 calc R . . . .
C73 C 0.7326(4) -0.0732(2) 0.91461(19) 0.0562(10) Uani 1 1 d . . . . .
C108 C 0.8806(4) 0.3334(2) 0.9393(2) 0.0627(11) Uani 1 1 d . . . . .
C26 C 0.6188(4) 0.84261(18) 0.81323(19) 0.0548(9) Uani 1 1 d . . . . .
H26A H 0.5820 0.8890 0.8167 0.066 Uiso 1 1 calc R . . . .
H26B H 0.6522 0.8333 0.8464 0.066 Uiso 1 1 calc R . . . .
C11 C 0.5344(4) 0.4340(2) 0.7427(2) 0.0609(10) Uani 1 1 d . . . . .
H11A H 0.4674 0.4266 0.7677 0.073 Uiso 1 1 calc R . . . .
H11B H 0.5669 0.4622 0.7639 0.073 Uiso 1 1 calc R . . . .
C52 C 0.4262(4) 0.6870(2) 0.4854(2) 0.0628(11) Uani 1 1 d . . . . .
H52A H 0.4505 0.6768 0.4440 0.075 Uiso 1 1 calc R . . . .
H52B H 0.4702 0.7165 0.4964 0.075 Uiso 1 1 calc R . . . .
Cl1 Cl 1.2289(6) 0.4358(3) 0.69551(18) 0.343(4) Uani 1 1 d . . . . .
C70 C 0.4286(4) 0.46278(19) 0.9077(2) 0.0600(10) Uani 1 1 d . . . . .
H70A H 0.4276 0.4365 0.8743 0.090 Uiso 1 1 calc GR . . . .
H70B H 0.4277 0.5089 0.8968 0.090 Uiso 1 1 calc GR . . . .
H70C H 0.3666 0.4596 0.9380 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.3564(4) 0.8934(2) 0.7322(2) 0.0601(10) Uani 1 1 d . . . . .
H19A H 0.2853 0.8928 0.7562 0.072 Uiso 1 1 calc R . . . .
H19B H 0.3707 0.8595 0.7016 0.072 Uiso 1 1 calc R . . . .
C3 C 0.2183(3) 0.74384(19) 0.6648(2) 0.0559(10) Uani 1 1 d . . . . .
H3A H 0.1745 0.7202 0.6469 0.067 Uiso 1 1 calc R . . . .
H3B H 0.2860 0.7441 0.6372 0.067 Uiso 1 1 calc R . . . .
C38 C 0.8612(3) 0.8148(2) 0.6518(2) 0.0614(11) Uani 1 1 d . . . . .
C97 C 1.0950(3) 0.1993(2) 0.7716(2) 0.0622(11) Uani 1 1 d . . . . .
C98 C 1.0559(3) 0.2654(2) 0.7544(2) 0.0637(11) Uani 1 1 d . . . . .
C113 C 0.9651(4) 0.3165(2) 0.8923(2) 0.0656(12) Uani 1 1 d . . . . .
H113 H 1.0228 0.2835 0.8964 0.079 Uiso 1 1 calc R . . . .
C34 C 0.8023(4) 0.7897(2) 0.7539(2) 0.0696(12) Uani 1 1 d . . . . .
C12 C 0.6091(4) 0.3676(2) 0.7268(2) 0.0620(10) Uani 1 1 d . . . . .
H12A H 0.6761 0.3749 0.7018 0.074 Uiso 1 1 calc R . . . .
H12B H 0.5766 0.3392 0.7058 0.074 Uiso 1 1 calc R . . . .
C111 C 0.8799(4) 0.3975(2) 0.8336(2) 0.0645(11) Uani 1 1 d . . . . .
C18 C 0.3613(4) 0.9590(2) 0.7070(2) 0.0699(12) Uani 1 1 d . . . . .
C114 C 0.6948(4) 0.39915(19) 0.9842(2) 0.0598(10) Uani 1 1 d . . . . .
H11C H 0.6618 0.4459 0.9824 0.072 Uiso 1 1 calc R . . . .
H11D H 0.7167 0.3924 1.0211 0.072 Uiso 1 1 calc R . . . .
C102 C 1.0886(3) 0.1444(2) 0.7391(2) 0.0643(11) Uani 1 1 d . . . . .
H102 H 1.1163 0.1016 0.7500 0.077 Uiso 1 1 calc R . . . .
C89 C 0.7287(4) 0.0895(2) 0.6816(2) 0.0640(11) Uani 1 1 d . . . . .
C81 C 0.3621(4) 0.2734(2) 0.7921(2) 0.0636(11) Uani 1 1 d . . . . .
H81A H 0.4299 0.2732 0.7655 0.095 Uiso 1 1 calc GR . . . .
H81B H 0.3200 0.3178 0.7947 0.095 Uiso 1 1 calc GR . . . .
H81C H 0.3245 0.2425 0.7783 0.095 Uiso 1 1 calc GR . . . .
C2 C 0.1631(4) 0.8126(2) 0.6799(2) 0.0632(11) Uani 1 1 d . . . . .
C99 C 1.0131(4) 0.2713(2) 0.7054(2) 0.0685(13) Uani 1 1 d . . . . .
H99 H 0.9887 0.3141 0.6931 0.082 Uiso 1 1 calc R . . . .
C85 C 0.9637(4) -0.0268(2) 0.8081(2) 0.0642(11) Uani 1 1 d . . . . .
H85A H 0.9434 -0.0698 0.8030 0.077 Uiso 1 1 calc R . . . .
H85B H 0.9053 0.0007 0.8352 0.077 Uiso 1 1 calc R . . . .
C41 C 0.7292(4) 0.8047(2) 0.4352(2) 0.0689(12) Uani 1 1 d . . . . .
H41A H 0.7901 0.8272 0.4219 0.083 Uiso 1 1 calc R . . . .
H41B H 0.6866 0.8260 0.4714 0.083 Uiso 1 1 calc R . . . .
C101 C 1.0425(4) 0.1512(2) 0.6911(2) 0.0648(11) Uani 1 1 d . . . . .
C90 C 0.8318(4) 0.1005(2) 0.6580(2) 0.0702(12) Uani 1 1 d . . . . .
H90 H 0.8436 0.1270 0.6251 0.084 Uiso 1 1 calc R . . . .
C112 C 0.9667(4) 0.3471(2) 0.8388(3) 0.0676(12) Uani 1 1 d . . . . .
C35 C 0.8786(4) 0.7813(2) 0.7010(2) 0.0700(13) Uani 1 1 d . . . . .
H35 H 0.9433 0.7521 0.6993 0.084 Uiso 1 1 calc R . . . .
C95 C 1.1830(4) 0.1336(2) 0.8990(3) 0.0728(13) Uani 1 1 d . . . . .
C13 C 0.6312(4) 0.3326(2) 0.7832(2) 0.0710(12) Uani 1 1 d . . . . .
H13A H 0.6607 0.3624 0.8044 0.085 Uiso 1 1 calc R . . . .
H13B H 0.5633 0.3255 0.8075 0.085 Uiso 1 1 calc R . . . .
C37 C 0.9427(4) 0.8032(2) 0.5950(2) 0.0704(13) Uani 1 1 d . . . . .
H37A H 1.0137 0.7892 0.6029 0.084 Uiso 1 1 calc R . . . .
H37B H 0.9424 0.8451 0.5740 0.084 Uiso 1 1 calc R . . . .
C14 C 0.7054(4) 0.2674(3) 0.7736(3) 0.0789(15) Uani 1 1 d . . . . .
H14A H 0.7727 0.2733 0.7479 0.095 Uiso 1 1 calc R . . . .
H14B H 0.6744 0.2359 0.7550 0.095 Uiso 1 1 calc R . . . .
C100 C 1.0049(4) 0.2165(2) 0.6737(2) 0.0687(12) Uani 1 1 d . . . . .
C48 C 1.0718(5) 0.5984(3) 0.6063(3) 0.0783(14) Uani 1 1 d . . . . .
H48A H 1.1181 0.5842 0.5692 0.117 Uiso 1 1 calc GR . . . .
H48B H 1.0178 0.5705 0.6160 0.117 Uiso 1 1 calc GR . . . .
H48C H 1.1134 0.5944 0.6358 0.117 Uiso 1 1 calc GR . . . .
C93 C 1.0289(4) 0.0901(2) 0.6591(2) 0.0707(12) Uani 1 1 d . . . . .
H93A H 1.0379 0.0992 0.6177 0.085 Uiso 1 1 calc R . . . .
H93B H 1.0837 0.0522 0.6638 0.085 Uiso 1 1 calc R . . . .
C72 C 0.7990(4) -0.1225(2) 0.9054(2) 0.0721(13) Uani 1 1 d . . . . .
H72 H 0.8511 -0.1612 0.8983 0.087 Uiso 1 1 calc R . . . .
C61 C 0.6328(4) 0.0363(2) 1.0835(2) 0.0701(12) Uani 1 1 d . . . . .
H61 H 0.6272 -0.0073 1.0955 0.084 Uiso 1 1 calc R . . . .
C104 C 1.0624(4) 0.3267(2) 0.7888(3) 0.0731(14) Uani 1 1 d . . . . .
H10C H 1.1269 0.3174 0.8042 0.088 Uiso 1 1 calc R . . . .
H10D H 1.0686 0.3641 0.7625 0.088 Uiso 1 1 calc R . . . .
C96 C 1.1614(4) 0.1289(2) 0.8420(3) 0.0737(13) Uani 1 1 d . . . . .
H96A H 1.1009 0.1061 0.8442 0.088 Uiso 1 1 calc R . . . .
H96B H 1.2235 0.1033 0.8159 0.088 Uiso 1 1 calc R . . . .
Cl3 Cl 1.0670(4) 0.5442(4) 0.7689(4) 0.396(6) Uani 1 1 d . . . . .
C106 C 0.9294(4) 0.2253(3) 1.0584(3) 0.0830(15) Uani 1 1 d . . . . .
C107 C 0.9558(4) 0.2486(2) 0.9983(3) 0.0775(14) Uani 1 1 d . . . . .
H10E H 1.0258 0.2620 0.9900 0.093 Uiso 1 1 calc R . . . .
H10F H 0.9568 0.2133 0.9709 0.093 Uiso 1 1 calc R . . . .
C51 C 0.3137(4) 0.7189(3) 0.4987(2) 0.0737(13) Uani 1 1 d . . . . .
C30 C 0.6521(5) 0.9366(2) 0.6067(2) 0.0757(13) Uani 1 1 d . . . . .
H30A H 0.6463 0.9737 0.6333 0.091 Uiso 1 1 calc R . . . .
H30B H 0.5915 0.9139 0.6204 0.091 Uiso 1 1 calc R . . . .
C84 C 1.0619(5) -0.0364(2) 0.8306(3) 0.0745(13) Uani 1 1 d . . . . .
C59 C 0.8418(4) 0.4346(3) 0.5692(3) 0.0804(15) Uani 1 1 d . . . . .
H59A H 0.8138 0.3995 0.5540 0.121 Uiso 1 1 calc GR . . . .
H59B H 0.8002 0.4474 0.6077 0.121 Uiso 1 1 calc GR . . . .
H59C H 0.9153 0.4186 0.5709 0.121 Uiso 1 1 calc GR . . . .
C40 C 0.6651(5) 0.8094(3) 0.3919(3) 0.0812(14) Uani 1 1 d . . . . .
C15 C 0.7276(5) 0.2383(3) 0.8340(3) 0.0774(13) Uani 1 1 d . . . . .
H15A H 0.7566 0.2703 0.8533 0.093 Uiso 1 1 calc R . . . .
H15B H 0.6609 0.2307 0.8593 0.093 Uiso 1 1 calc R . . . .
C1 C 0.1190(4) 0.8680(2) 0.6901(3) 0.0776(14) Uani 1 1 d . . . . .
H1 H 0.0839 0.9122 0.6983 0.093 Uiso 1 1 calc R . . . .
C94 C 1.1994(5) 0.1337(3) 0.9469(3) 0.0901(17) Uani 1 1 d . . . . .
H94 H 1.2123 0.1337 0.9843 0.108 Uiso 1 1 calc R . . . .
C119 C 0.6356(7) 0.6714(3) 0.6718(3) 0.104(2) Uani 1 1 d . . . . .
H119 H 0.5741 0.6809 0.7014 0.124 Uiso 1 1 calc R . . . .
C17 C 0.3601(5) 1.0123(3) 0.6856(3) 0.0913(18) Uani 1 1 d . . . . .
H17 H 0.3591 1.0544 0.6688 0.110 Uiso 1 1 calc R . . . .
C115 C 0.8067(5) 0.4882(3) 0.7813(3) 0.0953(19) Uani 1 1 d . . . . .
H11E H 0.8123 0.5188 0.8113 0.114 Uiso 1 1 calc R . . . .
H11F H 0.7350 0.4773 0.7910 0.114 Uiso 1 1 calc R . . . .
C103 C 0.9195(5) 0.2847(3) 0.6081(3) 0.0944(19) Uani 1 1 d . . . . .
H10G H 0.8868 0.2806 0.5757 0.142 Uiso 1 1 calc GR . . . .
H10H H 0.9765 0.3100 0.5966 0.142 Uiso 1 1 calc GR . . . .
H10I H 0.8666 0.3074 0.6400 0.142 Uiso 1 1 calc GR . . . .
C105 C 0.9105(5) 0.2041(3) 1.1059(3) 0.103(2) Uani 1 1 d . . . . .
H105 H 0.8955 0.1873 1.1435 0.123 Uiso 1 1 calc R . . . .
C29 C 0.6510(6) 0.9617(3) 0.5482(3) 0.0973(19) Uani 1 1 d . . . . .
C50 C 0.2230(5) 0.7446(4) 0.5094(3) 0.105(2) Uani 1 1 d . . . . .
H50 H 0.1510 0.7650 0.5178 0.126 Uiso 1 1 calc R . . . .
C16 C 0.8027(6) 0.1762(3) 0.8233(3) 0.0895(16) Uani 1 1 d . . . . .
H16A H 0.8681 0.1839 0.7969 0.107 Uiso 1 1 calc R . . . .
H16B H 0.7725 0.1443 0.8046 0.107 Uiso 1 1 calc R . . . .
C83 C 1.1379(6) -0.0432(3) 0.8503(4) 0.104(2) Uani 1 1 d . . . . .
H83 H 1.1987 -0.0486 0.8660 0.125 Uiso 1 1 calc R . . . .
C116 C 0.8222(7) 0.5211(3) 0.7256(3) 0.112(2) Uani 1 1 d . . . . .
H11G H 0.8258 0.4890 0.6948 0.134 Uiso 1 1 calc R . . . .
H11H H 0.8897 0.5376 0.7182 0.134 Uiso 1 1 calc R . . . .
C118 C 0.7282(6) 0.6175(3) 0.6771(4) 0.101(2) Uani 1 1 d . . . . .
H118 H 0.7876 0.6092 0.6461 0.121 Uiso 1 1 calc R . . . .
C39 C 0.6103(8) 0.8159(4) 0.3572(3) 0.120(3) Uani 1 1 d . . . . .
H39 H 0.5673 0.8210 0.3300 0.143 Uiso 1 1 calc R . . . .
C120 C 0.6476(6) 0.7067(4) 0.6191(4) 0.119(3) Uani 1 1 d . . . . .
H120 H 0.7115 0.6990 0.5911 0.143 Uiso 1 1 calc R . . . .
C121 C 1.1864(7) 0.4913(4) 0.7491(4) 0.120(3) Uani 1 1 d . . . . .
H121 H 1.2370 0.5226 0.7388 0.144 Uiso 1 1 calc R . . . .
C28 C 0.6458(8) 0.9825(5) 0.5017(4) 0.139(3) Uani 1 1 d . . . . .
H28 H 0.6416 0.9990 0.4649 0.166 Uiso 1 1 calc R . . . .
C117 C 0.7280(8) 0.5809(5) 0.7248(4) 0.139(3) Uani 1 1 d . . . . .
H117 H 0.6722 0.5910 0.7575 0.167 Uiso 1 1 calc R . . . .
C92 C 0.6650(7) 0.1511(6) 0.6044(4) 0.164(5) Uani 1 1 d . . . . .
H92A H 0.7190 0.1221 0.5770 0.245 Uiso 1 1 calc GR . . . .
H92B H 0.6907 0.1916 0.6102 0.245 Uiso 1 1 calc GR . . . .
H92C H 0.6009 0.1621 0.5895 0.245 Uiso 1 1 calc GR . . . .
C36 C 0.9171(8) 0.7135(6) 0.8010(4) 0.176(5) Uani 1 1 d . . . . .
H36A H 0.9234 0.6760 0.7754 0.265 Uiso 1 1 d R . . . .
H36B H 0.9221 0.6976 0.8393 0.265 Uiso 1 1 d R . . . .
H36C H 0.9739 0.7381 0.7863 0.265 Uiso 1 1 d R . . . .


_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
Br2 C16 1.923(6) . ?
Br1 C120 1.878(7) . ?
Cl2 C121 1.827(9) . ?
O1 C75 1.379(4) . ?
O1 C74 1.419(5) . ?
O5 C64 1.379(4) . ?
O5 C63 1.429(4) . ?
O19 C53 1.393(4) . ?
O19 C52 1.414(5) . ?
O11 C23 1.384(4) . ?
O11 C27 1.435(5) . ?
O16 C20 1.379(4) . ?
O16 C19 1.427(5) . ?
O20 C4 1.377(4) . ?
O20 C3 1.419(5) . ?
O7 C78 1.378(4) . ?
O7 C81 1.409(5) . ?
O12 C7 1.380(5) . ?
O12 C11 1.428(5) . ?
O6 C67 1.385(4) . ?
O6 C70 1.417(5) . ?
O2 C86 1.390(5) . ?
O2 C85 1.428(5) . ?
O18 C42 1.389(5) . ?
O18 C41 1.421(5) . ?
O14 C45 1.379(5) . ?
O14 C48 1.410(6) . ?
O13 C56 1.380(5) . ?
O13 C59 1.415(6) . ?
O17 C31 1.374(6) . ?
O17 C30 1.422(6) . ?
O3 C97 1.368(6) . ?
O3 C96 1.436(5) . ?
O4 C108 1.382(6) . ?
O4 C107 1.430(5) . ?
O9 C111 1.368(6) . ?
O9 C115 1.422(6) . ?
O10 C100 1.362(7) . ?
O10 C103 1.421(6) . ?
O8 C89 1.376(6) . ?
O8 C92 1.438(7) . ?
O15 C34 1.373(6) . ?
O15 C36 1.417(8) . ?
C75 C76 1.392(5) . ?
C75 C80 1.391(5) . ?
C58 C53 1.392(5) . ?
C58 C60 1.513(5) . ?
C58 C57 1.389(5) . ?
C76 C77 1.393(5) . ?
C76 C82 1.518(5) . ?
C80 H80 0.9300 . ?
C80 C79 1.388(5) . ?
C53 C54 1.383(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(5) . ?
C5 C6 1.376(5) . ?
C9 C4 1.399(5) . ?
C9 C10 1.516(5) . ?
C9 C8 1.397(5) . ?
C78 C79 1.404(6) . ?
C78 C77 1.386(6) . ?
C20 C25 1.392(5) . ?
C20 C21 1.403(6) . ?
C79 C71 1.516(5) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C6 1.510(5) . ?
C67 C68 1.399(5) . ?
C67 C66 1.389(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.390(5) . ?
C64 C69 1.399(5) . ?
C64 C65 1.384(5) . ?
C86 C87 1.380(6) . ?
C86 C91 1.389(6) . ?
C23 C24 1.391(6) . ?
C23 C22 1.386(6) . ?
C55 C56 1.386(6) . ?
C55 C49 1.515(6) . ?
C6 C7 1.401(5) . ?
C56 C57 1.383(6) . ?
C57 H57 0.9300 . ?
C33 C32 1.392(6) . ?
C33 C26 1.505(6) . ?
C33 C34 1.396(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.390(5) . ?
C69 C68 1.381(5) . ?
C69 C71 1.515(5) . ?
C68 H68 0.9300 . ?
C77 H77 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.396(5) . ?
C66 C65 1.390(5) . ?
C66 C114 1.521(5) . ?
C24 C10 1.520(5) . ?
C65 H65 0.9300 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C73 1.471(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C21 C22 1.395(5) . ?
C21 C26 1.510(5) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C88 1.507(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C47 1.520(5) . ?
C22 H22 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.461(5) . ?
C45 C46 1.393(6) . ?
C45 C44 1.398(6) . ?
C31 C32 1.393(6) . ?
C31 C38 1.405(6) . ?
C47 C46 1.387(6) . ?
C47 C42 1.391(6) . ?
C88 C89 1.398(6) . ?
C7 C8 1.392(6) . ?
C32 H32 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 H8 0.9300 . ?
C46 H46 0.9300 . ?
C62 C61 1.181(6) . ?
C44 C43 1.387(7) . ?
C44 C37 1.515(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C109 C110 1.377(7) . ?
C109 C108 1.403(6) . ?
C109 C114 1.515(7) . ?
C42 C43 1.393(6) . ?
C91 C90 1.401(7) . ?
C91 C93 1.516(7) . ?
C110 H110 0.9300 . ?
C110 C111 1.392(7) . ?
C43 H43 0.9300 . ?
C73 C72 1.186(6) . ?
C108 C113 1.375(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.511(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.453(7) . ?
Cl1 C121 1.639(11) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.449(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.460(5) . ?
C38 C35 1.368(7) . ?
C38 C37 1.503(7) . ?
C97 C98 1.424(6) . ?
C97 C102 1.387(7) . ?
C98 C99 1.379(7) . ?
C98 C104 1.519(7) . ?
C113 H113 0.9300 . ?
C113 C112 1.385(7) . ?
C34 C35 1.400(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.545(7) . ?
C111 C112 1.402(6) . ?
C18 C17 1.178(7) . ?
C114 H11C 0.9700 . ?
C114 H11D 0.9700 . ?
C102 H102 0.9300 . ?
C102 C101 1.381(7) . ?
C89 C90 1.384(7) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C2 C1 1.167(6) . ?
C99 H99 0.9300 . ?
C99 C100 1.380(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C84 1.461(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.438(8) . ?
C101 C100 1.409(6) . ?
C101 C93 1.519(7) . ?
C90 H90 0.9300 . ?
C112 C104 1.512(7) . ?
C35 H35 0.9300 . ?
C95 C96 1.435(8) . ?
C95 C94 1.189(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.476(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.588(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C72 H72 0.9300 . ?
C61 H61 0.9300 . ?
C104 H10C 0.9700 . ?
C104 H10D 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
Cl3 C121 1.695(11) . ?
C106 C107 1.467(9) . ?
C106 C105 1.177(9) . ?
C107 H10E 0.9700 . ?
C107 H10F 0.9700 . ?
C51 C50 1.173(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.456(8) . ?
C84 C83 1.163(8) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C40 C39 1.184(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.435(8) . ?
C1 H1 0.9300 . ?
C94 H94 0.9300 . ?
C119 H119 0.9300 . ?
C119 C118 1.497(9) . ?
C119 C120 1.407(11) . ?
C17 H17 0.9300 . ?
C115 H11E 0.9700 . ?
C115 H11F 0.9700 . ?
C115 C116 1.447(9) . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C105 H105 0.9300 . ?
C29 C28 1.172(10) . ?
C50 H50 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C83 H83 0.9300 . ?
C116 H11G 0.9700 . ?
C116 H11H 0.9700 . ?
C116 C117 1.562(11) . ?
C118 H118 0.9300 . ?
C118 C117 1.329(10) . ?
C39 H39 0.9300 . ?
C120 H120 0.9300 . ?
C121 H121 0.9800 . ?
C28 H28 0.9300 . ?
C117 H117 0.9300 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C36 H36A 0.9599 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C75 O1 C74 117.5(3) . . ?
C64 O5 C63 116.8(3) . . ?
C53 O19 C52 116.9(3) . . ?
C23 O11 C27 116.5(3) . . ?
C20 O16 C19 116.1(3) . . ?
C4 O20 C3 116.0(3) . . ?
C78 O7 C81 117.5(3) . . ?
C7 O12 C11 116.2(3) . . ?
C67 O6 C70 116.8(3) . . ?
C86 O2 C85 116.1(3) . . ?
C42 O18 C41 117.0(3) . . ?
C45 O14 C48 118.3(4) . . ?
C56 O13 C59 117.0(4) . . ?
C31 O17 C30 117.1(4) . . ?
C97 O3 C96 115.0(4) . . ?
C108 O4 C107 116.3(4) . . ?
C111 O9 C115 115.5(5) . . ?
C100 O10 C103 116.8(5) . . ?
C89 O8 C92 116.2(5) . . ?
C34 O15 C36 116.8(6) . . ?
O1 C75 C76 115.6(3) . . ?
O1 C75 C80 123.6(3) . . ?
C80 C75 C76 120.8(3) . . ?
C53 C58 C60 122.4(3) . . ?
C57 C58 C53 117.6(4) . . ?
C57 C58 C60 120.0(3) . . ?
C75 C76 C77 118.0(3) . . ?
C75 C76 C82 121.7(3) . . ?
C77 C76 C82 120.4(3) . . ?
C75 C80 H80 119.4 . . ?
C79 C80 C75 121.2(3) . . ?
C79 C80 H80 119.4 . . ?
C58 C53 O19 114.9(3) . . ?
C54 C53 O19 123.9(3) . . ?
C54 C53 C58 121.1(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.7(3) . . ?
C4 C9 C10 122.2(3) . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C10 120.2(4) . . ?
O7 C78 C79 116.5(3) . . ?
O7 C78 C77 123.2(4) . . ?
C77 C78 C79 120.4(3) . . ?
O16 C20 C25 123.5(4) . . ?
O16 C20 C21 116.5(3) . . ?
C25 C20 C21 119.9(3) . . ?
C80 C79 C78 118.1(3) . . ?
C80 C79 C71 121.0(3) . . ?
C78 C79 C71 120.9(3) . . ?
C58 C60 H60A 109.3 . . ?
C58 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C6 C60 C58 111.7(3) . . ?
C6 C60 H60A 109.3 . . ?
C6 C60 H60B 109.3 . . ?
O6 C67 C68 123.0(3) . . ?
O6 C67 C66 117.1(3) . . ?
C66 C67 C68 119.9(3) . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(4) . . ?
C55 C54 H54 119.5 . . ?
O5 C64 C69 115.2(3) . . ?
O5 C64 C65 124.7(3) . . ?
C65 C64 C69 120.1(3) . . ?
C87 C86 O2 123.6(4) . . ?
C87 C86 C91 121.7(4) . . ?
C91 C86 O2 114.6(4) . . ?
O20 C4 C5 123.4(3) . . ?
O20 C4 C9 115.9(3) . . ?
C5 C4 C9 120.7(3) . . ?
O11 C23 C24 116.5(3) . . ?
O11 C23 C22 123.0(4) . . ?
C22 C23 C24 120.5(3) . . ?
C54 C55 C49 120.5(4) . . ?
C56 C55 C54 118.1(4) . . ?
C56 C55 C49 121.4(4) . . ?
C5 C6 C60 120.4(3) . . ?
C5 C6 C7 118.4(3) . . ?
C7 C6 C60 121.2(3) . . ?
O13 C56 C55 116.1(4) . . ?
O13 C56 C57 122.9(4) . . ?
C57 C56 C55 120.9(4) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121.3(4) . . ?
C56 C57 H57 119.3 . . ?
C32 C33 C26 120.1(4) . . ?
C32 C33 C34 117.8(4) . . ?
C34 C33 C26 122.1(4) . . ?
C86 C87 H87 119.3 . . ?
C86 C87 C88 121.3(4) . . ?
C88 C87 H87 119.3 . . ?
C64 C69 C71 120.5(3) . . ?
C68 C69 C64 118.9(3) . . ?
C68 C69 C71 120.6(3) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.1(3) . . ?
C69 C68 H68 119.5 . . ?
C76 C77 H77 119.3 . . ?
C78 C77 C76 121.5(4) . . ?
C78 C77 H77 119.3 . . ?
C20 C25 H25 119.4 . . ?
C20 C25 C24 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C67 C66 C65 119.0(3) . . ?
C67 C66 C114 121.4(4) . . ?
C65 C66 C114 119.5(4) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 C10 121.9(3) . . ?
C25 C24 C10 119.4(4) . . ?
C64 C65 C66 121.1(4) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
O1 C74 H74A 110.4 . . ?
O1 C74 H74B 110.4 . . ?
O1 C74 C73 106.7(3) . . ?
H74A C74 H74B 108.6 . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
C79 C71 H71A 109.4 . . ?
C79 C71 H71B 109.4 . . ?
C69 C71 C79 111.4(3) . . ?
C69 C71 H71A 109.4 . . ?
C69 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C20 C21 C26 121.5(3) . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 C26 120.1(4) . . ?
C76 C82 H82A 109.0 . . ?
C76 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
C88 C82 C76 112.9(3) . . ?
C88 C82 H82A 109.0 . . ?
C88 C82 H82B 109.0 . . ?
C55 C49 H49A 109.3 . . ?
C55 C49 H49B 109.3 . . ?
C55 C49 C47 111.5(3) . . ?
H49A C49 H49B 108.0 . . ?
C47 C49 H49A 109.3 . . ?
C47 C49 H49B 109.3 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
O5 C63 H63A 110.3 . . ?
O5 C63 H63B 110.3 . . ?
O5 C63 C62 107.0(3) . . ?
H63A C63 H63B 108.6 . . ?
C62 C63 H63A 110.3 . . ?
C62 C63 H63B 110.3 . . ?
O14 C45 C46 123.2(4) . . ?
O14 C45 C44 116.6(4) . . ?
C46 C45 C44 120.2(4) . . ?
O17 C31 C32 124.4(4) . . ?
O17 C31 C38 115.4(4) . . ?
C32 C31 C38 120.2(4) . . ?
C46 C47 C49 121.3(4) . . ?
C46 C47 C42 118.0(4) . . ?
C42 C47 C49 120.8(4) . . ?
C87 C88 C82 120.7(4) . . ?
C87 C88 C89 117.4(4) . . ?
C89 C88 C82 121.9(4) . . ?
O12 C7 C6 117.1(3) . . ?
O12 C7 C8 122.8(4) . . ?
C8 C7 C6 120.1(4) . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C9 C10 C24 110.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C24 C10 H10A 109.5 . . ?
C24 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.5(4) . . ?
C47 C46 H46 119.3 . . ?
C61 C62 C63 179.0(5) . . ?
C45 C44 C37 121.3(4) . . ?
C43 C44 C45 118.5(4) . . ?
C43 C44 C37 120.1(4) . . ?
O11 C27 H27A 109.5 . . ?
O11 C27 H27B 109.5 . . ?
O11 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C110 C109 C108 117.8(4) . . ?
C110 C109 C114 120.6(4) . . ?
C108 C109 C114 121.5(4) . . ?
O18 C42 C47 115.6(3) . . ?
O18 C42 C43 123.4(4) . . ?
C47 C42 C43 121.1(4) . . ?
C86 C91 C90 117.0(4) . . ?
C86 C91 C93 122.6(4) . . ?
C90 C91 C93 120.4(4) . . ?
C109 C110 H110 118.9 . . ?
C109 C110 C111 122.3(4) . . ?
C111 C110 H110 118.9 . . ?
C44 C43 C42 120.8(4) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C72 C73 C74 179.0(5) . . ?
O4 C108 C109 114.9(4) . . ?
C113 C108 O4 124.7(4) . . ?
C113 C108 C109 120.4(5) . . ?
C33 C26 C21 112.0(3) . . ?
C33 C26 H26A 109.2 . . ?
C33 C26 H26B 109.2 . . ?
C21 C26 H26A 109.2 . . ?
C21 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O12 C11 H11A 109.8 . . ?
O12 C11 H11B 109.8 . . ?
O12 C11 C12 109.5(4) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
O19 C52 H52A 110.3 . . ?
O19 C52 H52B 110.3 . . ?
O19 C52 C51 106.9(4) . . ?
H52A C52 H52B 108.6 . . ?
C51 C52 H52A 110.3 . . ?
C51 C52 H52B 110.3 . . ?
O6 C70 H70A 109.5 . . ?
O6 C70 H70B 109.5 . . ?
O6 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O16 C19 H19A 110.0 . . ?
O16 C19 H19B 110.0 . . ?
O16 C19 C18 108.4(3) . . ?
H19A C19 H19B 108.4 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
O20 C3 H3A 110.0 . . ?
O20 C3 H3B 110.0 . . ?
O20 C3 C2 108.6(4) . . ?
H3A C3 H3B 108.4 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C31 C38 C37 120.8(5) . . ?
C35 C38 C31 118.0(4) . . ?
C35 C38 C37 121.3(4) . . ?
O3 C97 C98 115.8(4) . . ?
O3 C97 C102 124.6(4) . . ?
C102 C97 C98 119.6(5) . . ?
C97 C98 C104 120.9(5) . . ?
C99 C98 C97 117.4(5) . . ?
C99 C98 C104 121.6(4) . . ?
C108 C113 H113 119.1 . . ?
C108 C113 C112 121.9(4) . . ?
C112 C113 H113 119.1 . . ?
O15 C34 C33 116.2(5) . . ?
O15 C34 C35 123.6(4) . . ?
C33 C34 C35 120.2(5) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C11 C12 C13 109.2(4) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
O9 C111 C110 122.9(4) . . ?
O9 C111 C112 117.8(5) . . ?
C110 C111 C112 119.4(5) . . ?
C17 C18 C19 176.4(5) . . ?
C66 C114 H11C 109.7 . . ?
C66 C114 H11D 109.7 . . ?
C109 C114 C66 109.9(3) . . ?
C109 C114 H11C 109.7 . . ?
C109 C114 H11D 109.7 . . ?
H11C C114 H11D 108.2 . . ?
C97 C102 H102 118.9 . . ?
C101 C102 C97 122.1(4) . . ?
C101 C102 H102 118.9 . . ?
O8 C89 C88 116.4(4) . . ?
O8 C89 C90 122.6(4) . . ?
C90 C89 C88 121.0(4) . . ?
O7 C81 H81A 109.5 . . ?
O7 C81 H81B 109.5 . . ?
O7 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C1 C2 C3 177.9(6) . . ?
C98 C99 H99 118.5 . . ?
C98 C99 C100 123.0(4) . . ?
C100 C99 H99 118.5 . . ?
O2 C85 H85A 110.3 . . ?
O2 C85 H85B 110.3 . . ?
O2 C85 C84 107.3(4) . . ?
H85A C85 H85B 108.5 . . ?
C84 C85 H85A 110.3 . . ?
C84 C85 H85B 110.3 . . ?
O18 C41 H41A 110.1 . . ?
O18 C41 H41B 110.1 . . ?
O18 C41 C40 108.0(4) . . ?
H41A C41 H41B 108.4 . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
C102 C101 C100 118.3(5) . . ?
C102 C101 C93 121.1(4) . . ?
C100 C101 C93 120.6(5) . . ?
C91 C90 H90 119.3 . . ?
C89 C90 C91 121.4(4) . . ?
C89 C90 H90 119.3 . . ?
C113 C112 C111 118.3(5) . . ?
C113 C112 C104 119.4(4) . . ?
C111 C112 C104 122.3(5) . . ?
C38 C35 C34 122.2(4) . . ?
C38 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C94 C95 C96 176.0(6) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.7(5) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C44 C37 H37A 109.3 . . ?
C44 C37 H37B 109.3 . . ?
C38 C37 C44 111.8(4) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110.3(5) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
O10 C100 C99 125.2(4) . . ?
O10 C100 C101 115.3(5) . . ?
C99 C100 C101 119.5(5) . . ?
O14 C48 H48A 109.5 . . ?
O14 C48 H48B 109.5 . . ?
O14 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C91 C93 C101 110.6(4) . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C101 C93 H93A 109.5 . . ?
C101 C93 H93B 109.5 . . ?
H93A C93 H93B 108.1 . . ?
C73 C72 H72 180.0 . . ?
C62 C61 H61 180.0 . . ?
C98 C104 H10C 108.8 . . ?
C98 C104 H10D 108.8 . . ?
C112 C104 C98 113.9(4) . . ?
C112 C104 H10C 108.8 . . ?
C112 C104 H10D 108.8 . . ?
H10C C104 H10D 107.7 . . ?
O3 C96 H96A 109.9 . . ?
O3 C96 H96B 109.9 . . ?
C95 C96 O3 108.9(4) . . ?
C95 C96 H96A 109.9 . . ?
C95 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
C105 C106 C107 177.3(6) . . ?
O4 C107 C106 106.3(5) . . ?
O4 C107 H10E 110.5 . . ?
O4 C107 H10F 110.5 . . ?
C106 C107 H10E 110.5 . . ?
C106 C107 H10F 110.5 . . ?
H10E C107 H10F 108.7 . . ?
C50 C51 C52 179.9(8) . . ?
O17 C30 H30A 110.0 . . ?
O17 C30 H30B 110.0 . . ?
O17 C30 C29 108.6(5) . . ?
H30A C30 H30B 108.4 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
C83 C84 C85 177.7(7) . . ?
O13 C59 H59A 109.5 . . ?
O13 C59 H59B 109.5 . . ?
O13 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C39 C40 C41 177.2(7) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 C14 109.2(5) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C2 C1 H1 180.0 . . ?
C95 C94 H94 180.0 . . ?
C118 C119 H119 122.1 . . ?
C120 C119 H119 122.1 . . ?
C120 C119 C118 115.8(7) . . ?
C18 C17 H17 180.0 . . ?
O9 C115 H11E 109.2 . . ?
O9 C115 H11F 109.2 . . ?
O9 C115 C116 112.1(6) . . ?
H11E C115 H11F 107.9 . . ?
C116 C115 H11E 109.2 . . ?
C116 C115 H11F 109.2 . . ?
O10 C103 H10G 109.5 . . ?
O10 C103 H10H 109.5 . . ?
O10 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C106 C105 H105 180.0 . . ?
C28 C29 C30 177.3(9) . . ?
C51 C50 H50 180.0 . . ?
Br2 C16 H16A 109.2 . . ?
Br2 C16 H16B 109.2 . . ?
C15 C16 Br2 111.9(4) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C84 C83 H83 180.0 . . ?
C115 C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
C115 C116 C117 110.7(7) . . ?
H11G C116 H11H 108.1 . . ?
C117 C116 H11G 109.5 . . ?
C117 C116 H11H 109.5 . . ?
C119 C118 H118 119.0 . . ?
C117 C118 C119 122.0(8) . . ?
C117 C118 H118 119.0 . . ?
C40 C39 H39 180.0 . . ?
Br1 C120 H120 121.3 . . ?
C119 C120 Br1 117.3(6) . . ?
C119 C120 H120 121.3 . . ?
Cl2 C121 H121 102.1 . . ?
Cl1 C121 Cl2 113.6(5) . . ?
Cl1 C121 Cl3 129.9(7) . . ?
Cl1 C121 H121 102.1 . . ?
Cl3 C121 Cl2 103.1(6) . . ?
Cl3 C121 H121 102.1 . . ?
C29 C28 H28 180.0 . . ?
C116 C117 H117 120.3 . . ?
C118 C117 C116 119.5(8) . . ?
C118 C117 H117 120.3 . . ?
O8 C92 H92A 109.5 . . ?
O8 C92 H92B 109.5 . . ?
O8 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O15 C36 H36A 109.6 . . ?
O15 C36 H36B 109.7 . . ?
O15 C36 H36C 109.1 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C75 C76 C77 -179.1(3) . . . . ?
O1 C75 C76 C82 -0.1(5) . . . . ?
O1 C75 C80 C79 178.9(3) . . . . ?
O5 C64 C69 C68 178.7(3) . . . . ?
O5 C64 C69 C71 -3.1(5) . . . . ?
O5 C64 C65 C66 -179.6(4) . . . . ?
O19 C53 C54 C55 178.8(3) . . . . ?
O11 C23 C24 C25 -178.8(3) . . . . ?
O11 C23 C24 C10 -1.5(5) . . . . ?
O11 C23 C22 C21 178.1(4) . . . . ?
O16 C20 C25 C24 -180.0(3) . . . . ?
O16 C20 C21 C22 179.4(3) . . . . ?
O16 C20 C21 C26 -1.8(6) . . . . ?
O7 C78 C79 C80 -178.3(3) . . . . ?
O7 C78 C79 C71 1.4(5) . . . . ?
O7 C78 C77 C76 178.1(3) . . . . ?
O12 C7 C8 C9 179.6(4) . . . . ?
O12 C11 C12 C13 179.8(4) . . . . ?
O6 C67 C68 C69 179.3(4) . . . . ?
O6 C67 C66 C65 179.8(4) . . . . ?
O6 C67 C66 C114 -3.1(6) . . . . ?
O2 C86 C87 C88 176.0(3) . . . . ?
O2 C86 C91 C90 -179.2(4) . . . . ?
O2 C86 C91 C93 -2.9(6) . . . . ?
O18 C42 C43 C44 179.7(4) . . . . ?
O14 C45 C46 C47 179.9(4) . . . . ?
O14 C45 C44 C43 178.6(4) . . . . ?
O14 C45 C44 C37 -3.8(6) . . . . ?
O13 C56 C57 C58 176.7(3) . . . . ?
O17 C31 C32 C33 179.6(3) . . . . ?
O17 C31 C38 C35 -179.8(4) . . . . ?
O17 C31 C38 C37 -1.4(5) . . . . ?
O3 C97 C98 C99 179.7(4) . . . . ?
O3 C97 C98 C104 0.2(6) . . . . ?
O3 C97 C102 C101 178.3(4) . . . . ?
O4 C108 C113 C112 179.9(4) . . . . ?
O9 C111 C112 C113 178.6(4) . . . . ?
O9 C111 C112 C104 0.4(6) . . . . ?
O9 C115 C116 C117 172.5(6) . . . . ?
O8 C89 C90 C91 178.7(5) . . . . ?
O15 C34 C35 C38 179.4(4) . . . . ?
C75 O1 C74 C73 -169.9(3) . . . . ?
C75 C76 C77 C78 0.4(5) . . . . ?
C75 C76 C82 C88 -86.8(4) . . . . ?
C75 C80 C79 C78 0.1(5) . . . . ?
C75 C80 C79 C71 -179.6(3) . . . . ?
C58 C53 C54 C55 -2.4(5) . . . . ?
C58 C60 C6 C5 88.8(4) . . . . ?
C58 C60 C6 C7 -88.5(4) . . . . ?
C76 C75 C80 C79 -1.7(5) . . . . ?
C76 C82 C88 C87 81.4(4) . . . . ?
C76 C82 C88 C89 -97.2(4) . . . . ?
C80 C75 C76 C77 1.5(5) . . . . ?
C80 C75 C76 C82 -179.5(3) . . . . ?
C80 C79 C71 C69 92.3(4) . . . . ?
C53 O19 C52 C51 -170.0(4) . . . . ?
C53 C58 C60 C6 -86.9(4) . . . . ?
C53 C58 C57 C56 0.9(5) . . . . ?
C53 C54 C55 C56 1.0(5) . . . . ?
C53 C54 C55 C49 -177.1(3) . . . . ?
C5 C6 C7 O12 -179.3(3) . . . . ?
C5 C6 C7 C8 1.9(6) . . . . ?
C78 C79 C71 C69 -87.4(4) . . . . ?
C20 O16 C19 C18 -174.7(4) . . . . ?
C20 C25 C24 C23 0.8(6) . . . . ?
C20 C25 C24 C10 -176.6(3) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C20 C21 C26 C33 -87.3(5) . . . . ?
C79 C78 C77 C76 -2.0(5) . . . . ?
C60 C58 C53 O19 -1.6(5) . . . . ?
C60 C58 C53 C54 179.6(3) . . . . ?
C60 C58 C57 C56 -177.3(3) . . . . ?
C60 C6 C7 O12 -2.0(6) . . . . ?
C60 C6 C7 C8 179.3(4) . . . . ?
C67 C66 C65 C64 0.3(6) . . . . ?
C67 C66 C114 C109 -92.5(5) . . . . ?
C54 C55 C56 O13 -177.8(3) . . . . ?
C54 C55 C56 C57 1.3(5) . . . . ?
C54 C55 C49 C47 86.9(5) . . . . ?
C64 O5 C63 C62 -177.5(3) . . . . ?
C64 C69 C68 C67 1.5(6) . . . . ?
C64 C69 C71 C79 -83.3(4) . . . . ?
C86 O2 C85 C84 -167.5(4) . . . . ?
C86 C87 C88 C82 -174.2(3) . . . . ?
C86 C87 C88 C89 4.5(5) . . . . ?
C86 C91 C90 C89 1.8(7) . . . . ?
C86 C91 C93 C101 -86.4(5) . . . . ?
C4 O20 C3 C2 -169.5(3) . . . . ?
C4 C5 C6 C60 -178.3(3) . . . . ?
C4 C5 C6 C7 -1.0(6) . . . . ?
C4 C9 C10 C24 -86.8(5) . . . . ?
C4 C9 C8 C7 0.4(6) . . . . ?
C23 C24 C10 C9 -92.6(4) . . . . ?
C55 C56 C57 C58 -2.3(6) . . . . ?
C55 C49 C47 C46 87.8(5) . . . . ?
C55 C49 C47 C42 -91.1(5) . . . . ?
C6 C5 C4 O20 178.8(4) . . . . ?
C6 C5 C4 C9 -0.3(6) . . . . ?
C6 C7 C8 C9 -1.7(6) . . . . ?
C56 C55 C49 C47 -91.1(4) . . . . ?
C57 C58 C53 O19 -179.7(3) . . . . ?
C57 C58 C53 C54 1.5(5) . . . . ?
C57 C58 C60 C6 91.1(4) . . . . ?
C33 C34 C35 C38 -0.3(7) . . . . ?
C87 C86 C91 C90 0.7(6) . . . . ?
C87 C86 C91 C93 177.1(4) . . . . ?
C87 C88 C89 O8 178.1(4) . . . . ?
C87 C88 C89 C90 -2.0(6) . . . . ?
C69 C64 C65 C66 0.3(6) . . . . ?
C68 C67 C66 C65 0.0(6) . . . . ?
C68 C67 C66 C114 177.2(4) . . . . ?
C68 C69 C71 C79 94.8(4) . . . . ?
C77 C76 C82 C88 92.2(4) . . . . ?
C77 C78 C79 C80 1.8(5) . . . . ?
C77 C78 C79 C71 -178.5(3) . . . . ?
C25 C20 C21 C22 1.6(6) . . . . ?
C25 C20 C21 C26 -179.6(4) . . . . ?
C25 C24 C10 C9 84.8(4) . . . . ?
C66 C67 C68 C69 -0.9(6) . . . . ?
C24 C23 C22 C21 -2.2(6) . . . . ?
C65 C64 C69 C68 -1.1(6) . . . . ?
C65 C64 C69 C71 177.1(4) . . . . ?
C65 C66 C114 C109 84.6(5) . . . . ?
C74 O1 C75 C76 174.2(3) . . . . ?
C74 O1 C75 C80 -6.5(5) . . . . ?
C71 C69 C68 C67 -176.7(4) . . . . ?
C21 C20 C25 C24 -2.4(6) . . . . ?
C82 C76 C77 C78 -178.7(3) . . . . ?
C82 C88 C89 O8 -3.2(6) . . . . ?
C82 C88 C89 C90 176.7(4) . . . . ?
C49 C55 C56 O13 0.3(5) . . . . ?
C49 C55 C56 C57 179.4(3) . . . . ?
C49 C47 C46 C45 -177.9(4) . . . . ?
C49 C47 C42 O18 -2.3(6) . . . . ?
C49 C47 C42 C43 178.6(4) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C22 C23 C24 C10 178.8(4) . . . . ?
C22 C21 C26 C33 91.5(4) . . . . ?
C63 O5 C64 C69 177.6(3) . . . . ?
C63 O5 C64 C65 -2.5(5) . . . . ?
C45 C44 C43 C42 2.2(7) . . . . ?
C45 C44 C37 C38 -86.1(5) . . . . ?
C31 O17 C30 C29 -176.5(4) . . . . ?
C31 C38 C35 C34 0.5(6) . . . . ?
C31 C38 C37 C44 -84.6(5) . . . . ?
C47 C42 C43 C44 -1.3(7) . . . . ?
C88 C89 C90 C91 -1.1(7) . . . . ?
C7 O12 C11 C12 178.2(4) . . . . ?
C32 C33 C26 C21 84.5(4) . . . . ?
C32 C33 C34 O15 -179.5(4) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C32 C31 C38 C35 -0.6(6) . . . . ?
C32 C31 C38 C37 177.8(3) . . . . ?
C10 C9 C4 O20 -2.0(5) . . . . ?
C10 C9 C4 C5 177.1(3) . . . . ?
C10 C9 C8 C7 -176.2(4) . . . . ?
C8 C9 C4 O20 -178.6(3) . . . . ?
C8 C9 C4 C5 0.5(6) . . . . ?
C8 C9 C10 C24 89.7(4) . . . . ?
C46 C45 C44 C43 -1.4(6) . . . . ?
C46 C45 C44 C37 176.2(4) . . . . ?
C46 C47 C42 O18 178.8(4) . . . . ?
C46 C47 C42 C43 -0.3(6) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C27 O11 C23 C24 -174.3(3) . . . . ?
C27 O11 C23 C22 5.5(5) . . . . ?
C109 C110 C111 O9 179.7(4) . . . . ?
C109 C110 C111 C112 -0.7(6) . . . . ?
C109 C108 C113 C112 0.3(6) . . . . ?
C42 O18 C41 C40 -179.6(4) . . . . ?
C42 C47 C46 C45 1.0(6) . . . . ?
C91 C86 C87 C88 -4.0(6) . . . . ?
C110 C109 C108 O4 178.4(4) . . . . ?
C110 C109 C108 C113 -2.0(6) . . . . ?
C110 C109 C114 C66 88.6(4) . . . . ?
C110 C111 C112 C113 -1.0(6) . . . . ?
C110 C111 C112 C104 -179.2(4) . . . . ?
C43 C44 C37 C38 91.5(6) . . . . ?
C108 O4 C107 C106 -177.5(4) . . . . ?
C108 C109 C110 C111 2.1(6) . . . . ?
C108 C109 C114 C66 -89.2(5) . . . . ?
C108 C113 C112 C111 1.2(6) . . . . ?
C108 C113 C112 C104 179.5(4) . . . . ?
C26 C33 C32 C31 -178.4(3) . . . . ?
C26 C33 C34 O15 -1.4(6) . . . . ?
C26 C33 C34 C35 178.3(4) . . . . ?
C26 C21 C22 C23 -178.2(4) . . . . ?
C11 O12 C7 C6 -166.6(4) . . . . ?
C11 O12 C7 C8 12.2(6) . . . . ?
C11 C12 C13 C14 -178.7(4) . . . . ?
C52 O19 C53 C58 175.0(3) . . . . ?
C52 O19 C53 C54 -6.2(5) . . . . ?
C70 O6 C67 C68 10.5(6) . . . . ?
C70 O6 C67 C66 -169.3(4) . . . . ?
C19 O16 C20 C25 -14.6(6) . . . . ?
C19 O16 C20 C21 167.7(4) . . . . ?
C3 O20 C4 C5 -12.1(5) . . . . ?
C3 O20 C4 C9 167.0(3) . . . . ?
C38 C31 C32 C33 0.5(6) . . . . ?
C97 O3 C96 C95 -167.9(4) . . . . ?
C97 C98 C99 C100 1.4(7) . . . . ?
C97 C98 C104 C112 -87.8(5) . . . . ?
C97 C102 C101 C100 2.5(6) . . . . ?
C97 C102 C101 C93 -175.3(4) . . . . ?
C98 C97 C102 C101 -1.9(7) . . . . ?
C98 C99 C100 O10 179.0(4) . . . . ?
C98 C99 C100 C101 -0.8(7) . . . . ?
C113 C112 C104 C98 85.1(6) . . . . ?
C34 C33 C32 C31 -0.3(5) . . . . ?
C34 C33 C26 C21 -93.6(4) . . . . ?
C12 C13 C14 C15 176.6(4) . . . . ?
C111 O9 C115 C116 174.5(5) . . . . ?
C111 C112 C104 C98 -96.7(5) . . . . ?
C114 C66 C65 C64 -176.9(4) . . . . ?
C114 C109 C110 C111 -175.8(4) . . . . ?
C114 C109 C108 O4 -3.7(6) . . . . ?
C114 C109 C108 C113 175.9(4) . . . . ?
C102 C97 C98 C99 -0.1(6) . . . . ?
C102 C97 C98 C104 -179.6(4) . . . . ?
C102 C101 C100 O10 179.0(4) . . . . ?
C102 C101 C100 C99 -1.2(6) . . . . ?
C102 C101 C93 C91 93.4(5) . . . . ?
C81 O7 C78 C79 -178.0(3) . . . . ?
C81 O7 C78 C77 1.9(5) . . . . ?
C99 C98 C104 C112 92.7(5) . . . . ?
C85 O2 C86 C87 -10.1(5) . . . . ?
C85 O2 C86 C91 169.9(4) . . . . ?
C41 O18 C42 C47 -178.7(4) . . . . ?
C41 O18 C42 C43 0.4(6) . . . . ?
C90 C91 C93 C101 89.9(5) . . . . ?
C35 C38 C37 C44 93.7(5) . . . . ?
C13 C14 C15 C16 -178.1(5) . . . . ?
C37 C44 C43 C42 -175.5(4) . . . . ?
C37 C38 C35 C34 -177.9(4) . . . . ?
C14 C15 C16 Br2 178.6(4) . . . . ?
C100 C101 C93 C91 -84.4(5) . . . . ?
C48 O14 C45 C46 7.2(7) . . . . ?
C48 O14 C45 C44 -172.8(4) . . . . ?
C93 C91 C90 C89 -174.6(4) . . . . ?
C93 C101 C100 O10 -3.1(6) . . . . ?
C93 C101 C100 C99 176.7(4) . . . . ?
C104 C98 C99 C100 -179.1(4) . . . . ?
C96 O3 C97 C98 171.1(4) . . . . ?
C96 O3 C97 C102 -9.1(6) . . . . ?
C107 O4 C108 C109 172.2(4) . . . . ?
C107 O4 C108 C113 -7.4(6) . . . . ?
C30 O17 C31 C32 1.1(6) . . . . ?
C30 O17 C31 C38 -179.8(4) . . . . ?
C59 O13 C56 C55 -179.1(4) . . . . ?
C59 O13 C56 C57 1.8(6) . . . . ?
C119 C118 C117 C116 174.4(7) . . . . ?
C115 O9 C111 C110 12.7(7) . . . . ?
C115 O9 C111 C112 -166.9(4) . . . . ?
C115 C116 C117 C118 179.9(8) . . . . ?
C103 O10 C100 C99 -2.0(7) . . . . ?
C103 O10 C100 C101 177.7(4) . . . . ?
C118 C119 C120 Br1 175.1(5) . . . . ?
C120 C119 C118 C117 179.0(9) . . . . ?
C92 O8 C89 C88 -171.4(7) . . . . ?
C92 O8 C89 C90 8.7(9) . . . . ?
C36 O15 C34 C33 -177.9(7) . . . . ?
C36 O15 C34 C35 2.4(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 190 electrons were 
found in a volume of 702Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1[H2O], 0.5[CHCl3], 1[CHCl3], 1[] per Unit Cell 
which account for 194 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 98 18 '2 H2O'
2 0.000 0.000 0.500 248 52 '1 CHCl3'
3 0.000 0.500 0.000 336 118 '2 CHCl3'
4 0.017 0.431 0.661 8 0 ' '
5 0.421 0.323 0.658 10 1 ' '
6 0.578 0.677 0.342 10 0 ' '
7 0.983 0.569 0.339 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.846
_oxdiff_exptl_absorpt_empirical_full_min 0.482
