# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2371233'
loop_
_audit_author_name
_audit_author_address
'Bartomiej Pigulski'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H50 O'
_chemical_formula_sum            'C44 H50 O'
_chemical_formula_weight         594.84
_chemical_absolute_configuration unk
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.365(2)
_cell_length_b                   30.398(6)
_cell_length_c                   33.663(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10606(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    3371
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      22.8310
_cell_measurement_theta_min      3.5310
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.2107
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            37324
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.859
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -44.00   1.00  200.00    --   15.50-178.00   0.00   27
  2  ω     -3.00  60.00   1.00  200.00    --   15.50 -99.00 -30.00   63
  3  ω   -100.00 -26.00   1.00  200.00    --  -16.60 -57.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0397694000
_diffrn_orient_matrix_UB_12      -0.0017561000
_diffrn_orient_matrix_UB_13      -0.0170692000
_diffrn_orient_matrix_UB_21      0.0001055000
_diffrn_orient_matrix_UB_22      0.0232431000
_diffrn_orient_matrix_UB_23      -0.0019645000
_diffrn_orient_matrix_UB_31      0.0556724000
_diffrn_orient_matrix_UB_32      -0.0013113000
_diffrn_orient_matrix_UB_33      -0.0121840000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.598
_reflns_Friedel_fraction_full    0.756
_reflns_Friedel_fraction_max     0.625
_reflns_number_gt                10374
_reflns_number_total             21232
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2308 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         21232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.0905
_refine_ls_restrained_S_all      1.000
_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)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.2039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4B(H4B), C22B(H22B), C24B(H24B), C39C(H39D), C17B(H17B), C25A(H25A),
 C37A(H37A), C7B(H7B), C19B(H19B), C4A(H4A), C5B(H5B), C37C(H37C), C4C(H4C),
 C7A(H7A), C7C(H7C), C19A(H19A), C8B(H8B), C8C(H8C), C16B(H16B), C36A(H36A),
 C36C(H36C), C25B(H25B), C8A(H8A), C25C(H25C), C40A(H40E), C40C(H40D),
 C36B(H36B), C24A(H24A), C5C(H5C), C35B(H35B), C16C(H16C), C19C(H19C),
 C22C(H22C), C24C(H24C), C5A(H5A), C32B(H32B), C17A(H17A), C39A(H39E),
 C33B(H33B), C17C(H17C), C23A(H23A), C16A(H16A)
2.b Idealised Me refined as rotating group:
 C42A(H42D,H42E,H42F), C42C(H42A,H42B,H42C), C43C(H43A,H43B,H43C), C44A(H44D,
 H44E,H44F), C34C(H34A,H34B,H34C), C13C(H13D,H13E,H13F), C32C(H32A,H32C,H32D),
 C29A(H29G,H29H,H29I), C02Y(H02A,H02B,H02C), C02Z(H02D,H02E,H02F), C38B(H38A,
 H38B,H38C), C39B(H39A,H39B,H39C), C44C(H44A,H44B,H44C), C035(H03A,H03B,H03C),
 C43A(H43D,H43E,H43F), C34A(H34D,H34E,H34F), C33A(H33E,H33F,H33G), C12C(H12D,
 H12E,H12F), C14C(H14D,H14E,H14F), C33C(H33A,H33C,H33D), C40B(H40A,H40B,H40C),
 C12B(H12A,H12B,H12C), C32A(H32E,H32F,H32G), C30A(H30G,H30H,H30I), C28B(H28A,
 H28B,H28C), C13B(H13A,H13B,H13C), C28A(H28G,H28H,H28I), C13A(H13G,H13H,H13I),
 C29C(H29D,H29E,H29F), C29B(H29A,H29B,H29C), C30B(H30A,H30B,H30C), C30C(H30D,
 H30E,H30F), C12A(H12G,H12H,H12I), C28C(H28D,H28E,H28F), C14B(H14A,H14B,H14C),
 C14A(H14G,H14H,H14I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1B O 0.1036(4) 0.54782(16) 0.50462(14) 0.0251(12) Uani 1 1 d . . . . .
O1C O 0.4394(4) 0.62512(16) 0.68422(13) 0.0244(12) Uani 1 1 d . . . . .
O1A O 0.4279(4) 0.45215(16) 0.33671(14) 0.0272(12) Uani 1 1 d . . . . .
C4B C 0.3914(6) 0.6266(2) 0.5914(2) 0.0164(15) Uani 1 1 d . . . . .
H4B H 0.455219 0.618990 0.610479 0.020 Uiso 1 1 calc R U . . .
C3C C 0.1451(6) 0.6082(2) 0.73346(19) 0.0166(15) Uani 1 1 d . . . . .
C2B C 0.2877(5) 0.5247(2) 0.54374(18) 0.0133(14) Uani 1 1 d . . . . .
C10A C 0.1851(6) 0.4997(2) 0.39883(18) 0.0155(15) Uani 1 1 d . . . . .
C31B C 0.1078(6) 0.6184(2) 0.5664(2) 0.0173(16) Uani 1 1 d . . . . .
C22B C 0.6113(6) 0.4570(2) 0.58986(19) 0.0176(15) Uani 1 1 d . . . . .
H22B H 0.616284 0.425918 0.587310 0.021 Uiso 1 1 calc R U . . .
C24B C 0.7049(6) 0.5251(2) 0.61053(19) 0.0175(15) Uani 1 1 d . . . . .
H24B H 0.773821 0.541082 0.622313 0.021 Uiso 1 1 calc R U . . .
C39C C 0.5040(6) 0.5306(2) 0.8032(2) 0.0209(16) Uani 1 1 d . . . . .
H39D H 0.491418 0.532430 0.831125 0.025 Uiso 1 1 calc R U . . .
C26B C 0.4915(6) 0.5249(2) 0.58076(19) 0.0147(15) Uani 1 1 d . . . . .
C34B C -0.1021(6) 0.6517(2) 0.6117(2) 0.0177(16) Uani 1 1 d . . . . .
C1C C 0.3469(6) 0.6113(2) 0.7028(2) 0.0186(16) Uani 1 1 d . . . . .
C22A C 0.0505(6) 0.4284(2) 0.41681(18) 0.0153(15) Uani 1 1 d . . . . .
C1B C 0.1938(6) 0.5554(2) 0.52756(19) 0.0209(17) Uani 1 1 d . . . . .
C38C C 0.6154(6) 0.5116(2) 0.7891(2) 0.0174(16) Uani 1 1 d . . . . .
C23B C 0.7146(6) 0.4792(2) 0.60657(19) 0.0172(15) Uani 1 1 d . . . . .
C2C C 0.2400(6) 0.6361(2) 0.72091(19) 0.0189(16) Uani 1 1 d . . . . .
C9B C 0.2238(6) 0.6021(2) 0.54312(19) 0.0147(15) Uani 1 1 d . . . . .
C15C C 0.2311(6) 0.6829(2) 0.72402(19) 0.0184(16) Uani 1 1 d . . . . .
C17B C 0.1909(6) 0.4095(2) 0.51960(19) 0.0196(16) Uani 1 1 d . . . . .
H17B H 0.124222 0.394588 0.505687 0.024 Uiso 1 1 calc R U . . .
C26A C -0.1657(6) 0.3813(2) 0.4460(2) 0.0180(16) Uani 1 1 d . . . . .
C25A C -0.0613(6) 0.3598(2) 0.42984(18) 0.0187(16) Uani 1 1 d . . . . .
H25A H -0.062578 0.328603 0.428676 0.022 Uiso 1 1 calc R U . . .
C21A C 0.0478(6) 0.3823(2) 0.41492(19) 0.0157(15) Uani 1 1 d . . . . .
C15A C 0.2547(6) 0.3824(2) 0.37706(19) 0.0169(16) Uani 1 1 d . . . . .
C2A C 0.2537(6) 0.4287(2) 0.38032(19) 0.0181(16) Uani 1 1 d . . . . .
C42A C 0.7786(6) 0.5417(2) 0.50433(19) 0.0214(16) Uani 1 1 d . . . . .
H42D H 0.820093 0.519357 0.487642 0.032 Uiso 1 1 calc R U . . .
H42E H 0.711000 0.527826 0.520402 0.032 Uiso 1 1 calc R U . . .
H42F H 0.843070 0.555048 0.521866 0.032 Uiso 1 1 calc R U . . .
C37A C 0.5869(6) 0.5773(2) 0.4137(2) 0.0188(16) Uani 1 1 d . . . . .
H37A H 0.635395 0.602161 0.405248 0.023 Uiso 1 1 calc R U . . .
C10B C 0.3427(6) 0.5945(2) 0.56858(18) 0.0164(15) Uani 1 1 d . . . . .
C3B C 0.3786(6) 0.5475(2) 0.56560(19) 0.0154(15) Uani 1 1 d . . . . .
C18C C 0.2056(6) 0.7758(2) 0.7286(2) 0.0201(16) Uani 1 1 d . . . . .
C15B C 0.2896(6) 0.4784(2) 0.53947(19) 0.0151(15) Uani 1 1 d . . . . .
C26C C 0.0269(6) 0.6261(2) 0.7495(2) 0.0182(16) Uani 1 1 d . . . . .
C7B C 0.3045(6) 0.6737(2) 0.5179(2) 0.0214(16) Uani 1 1 d . . . . .
H7B H 0.325664 0.691184 0.495365 0.026 Uiso 1 1 calc R U . . .
C19B C 0.3836(6) 0.4075(2) 0.55810(19) 0.0201(16) Uani 1 1 d . . . . .
H19B H 0.449802 0.391207 0.570928 0.024 Uiso 1 1 calc R U . . .
C4A C 0.1260(6) 0.5335(2) 0.4163(2) 0.0171(16) Uani 1 1 d . . . . .
H4A H 0.061137 0.526376 0.435142 0.020 Uiso 1 1 calc R U . . .
C5B C 0.3525(6) 0.6722(2) 0.5888(2) 0.0195(16) Uani 1 1 d . . . . .
H5B H 0.353926 0.688270 0.612961 0.023 Uiso 1 1 calc R U . . .
C38A C 0.6148(6) 0.5579(2) 0.4503(2) 0.0190(16) Uani 1 1 d . . . . .
C41C C 0.7122(5) 0.4906(2) 0.81778(19) 0.0165(15) Uani 1 1 d . . . . .
C21B C 0.4983(6) 0.4788(2) 0.57638(19) 0.0168(16) Uani 1 1 d . . . . .
C37C C 0.6320(6) 0.5107(2) 0.7477(2) 0.0224(17) Uani 1 1 d . . . . .
H37C H 0.708793 0.498585 0.736849 0.027 Uiso 1 1 calc R U . . .
C3A C 0.1597(6) 0.4525(2) 0.40004(19) 0.0180(16) Uani 1 1 d . . . . .
C35C C 0.4223(6) 0.5440(2) 0.73684(19) 0.0176(15) Uani 1 1 d . . . . .
C4C C 0.1288(6) 0.5238(2) 0.73646(19) 0.0190(16) Uani 1 1 d . . . . .
H4C H 0.047894 0.525476 0.749641 0.023 Uiso 1 1 calc R U . . .
C35A C 0.4152(6) 0.5260(2) 0.40052(19) 0.0172(15) Uani 1 1 d . . . . .
C20A C 0.1549(6) 0.3578(2) 0.39592(19) 0.0176(16) Uani 1 1 d . . . . .
C7A C 0.2205(6) 0.5740(2) 0.3408(2) 0.0212(16) Uani 1 1 d . . . . .
H7A H 0.202948 0.587714 0.316062 0.025 Uiso 1 1 calc R U . . .
C10C C 0.1841(6) 0.5616(2) 0.72718(19) 0.0179(15) Uani 1 1 d . . . . .
C41A C 0.7185(5) 0.5773(2) 0.4779(2) 0.0164(15) Uani 1 1 d . . . . .
C18B C 0.2833(6) 0.3849(2) 0.54025(19) 0.0162(15) Uani 1 1 d . . . . .
C7C C 0.2862(6) 0.4961(2) 0.66593(19) 0.0193(16) Uani 1 1 d . . . . .
H7C H 0.289140 0.484235 0.639850 0.023 Uiso 1 1 calc R U . . .
C19A C 0.1621(6) 0.3118(2) 0.3946(2) 0.0199(16) Uani 1 1 d . . . . .
H19A H 0.095203 0.295478 0.406973 0.024 Uiso 1 1 calc R U . . .
C8B C 0.2685(6) 0.6323(2) 0.51087(19) 0.0189(16) Uani 1 1 d . . . . .
H8B H 0.271253 0.621630 0.484376 0.023 Uiso 1 1 calc R U . . .
C6C C 0.2513(6) 0.4660(2) 0.6980(2) 0.0201(16) Uani 1 1 d . . . . .
C8C C 0.3142(6) 0.5386(2) 0.6697(2) 0.0214(17) Uani 1 1 d . . . . .
H8C H 0.332244 0.554986 0.646394 0.026 Uiso 1 1 calc R U . . .
C16B C 0.1945(6) 0.4545(2) 0.5190(2) 0.0214(16) Uani 1 1 d . . . . .
H16B H 0.130831 0.469974 0.504267 0.026 Uiso 1 1 calc R U . . .
C31C C 0.1933(6) 0.8259(2) 0.7285(2) 0.0231(17) Uani 1 1 d . . . . .
C36A C 0.4895(6) 0.5610(2) 0.3892(2) 0.0188(16) Uani 1 1 d . . . . .
H36A H 0.474308 0.574493 0.364217 0.023 Uiso 1 1 calc R U . . .
C01O C 0.2712(6) 0.3349(2) 0.5424(2) 0.0210(16) Uani 1 1 d . . . . .
C42C C 0.8294(6) 0.4725(2) 0.7968(2) 0.0263(18) Uani 1 1 d . . . . .
H42A H 0.802646 0.449661 0.777978 0.040 Uiso 1 1 calc R U . . .
H42B H 0.888533 0.459738 0.816421 0.040 Uiso 1 1 calc R U . . .
H42C H 0.873097 0.496239 0.782494 0.040 Uiso 1 1 calc R U . . .
C18A C 0.2613(6) 0.2887(2) 0.37627(19) 0.0187(16) Uani 1 1 d . . . . .
C9C C 0.3187(6) 0.5620(2) 0.70915(18) 0.0155(15) Uani 1 1 d . . . . .
C36C C 0.5381(6) 0.5273(2) 0.7224(2) 0.0216(16) Uani 1 1 d . . . . .
H36C H 0.553223 0.527150 0.694552 0.026 Uiso 1 1 calc R U . . .
C1A C 0.3436(6) 0.4604(2) 0.3610(2) 0.0189(16) Uani 1 1 d . . . . .
C23C C -0.2038(6) 0.6648(2) 0.7803(2) 0.0216(17) Uani 1 1 d . . . . .
C37B C -0.2041(6) 0.6736(2) 0.6376(2) 0.0240(17) Uani 1 1 d . . . . .
C25B C 0.5972(6) 0.5472(2) 0.59760(19) 0.0183(16) Uani 1 1 d . . . . .
H25B H 0.594011 0.578345 0.600084 0.022 Uiso 1 1 calc R U . . .
C8A C 0.2705(6) 0.5335(2) 0.3389(2) 0.0200(16) Uani 1 1 d . . . . .
H8A H 0.284878 0.521067 0.313335 0.024 Uiso 1 1 calc R U . . .
C25C C -0.0817(6) 0.6005(2) 0.7602(2) 0.0255(17) Uani 1 1 d . . . . .
H25C H -0.077664 0.569385 0.757542 0.031 Uiso 1 1 calc R U . . .
C40A C 0.4422(6) 0.5054(2) 0.4363(2) 0.0245(17) Uani 1 1 d . . . . .
H40E H 0.393975 0.480321 0.444240 0.029 Uiso 1 1 calc R U . . .
C11C C 0.2918(6) 0.4175(2) 0.6927(2) 0.0227(17) Uani 1 1 d . . . . .
C40C C 0.4087(6) 0.5473(2) 0.77808(19) 0.0202(16) Uani 1 1 d . . . . .
H40D H 0.334351 0.560982 0.789025 0.024 Uiso 1 1 calc R U . . .
C36B C 0.0188(6) 0.6469(2) 0.5497(2) 0.0212(17) Uani 1 1 d . . . . .
H36B H 0.027691 0.655356 0.522642 0.025 Uiso 1 1 calc R U . . .
C20C C 0.1204(6) 0.7017(2) 0.7406(2) 0.0209(16) Uani 1 1 d . . . . .
C9A C 0.3049(6) 0.5068(2) 0.37425(19) 0.0181(16) Uani 1 1 d . . . . .
C21C C 0.0148(6) 0.6724(2) 0.7538(2) 0.0189(16) Uani 1 1 d . . . . .
C27A C -0.2888(6) 0.3580(2) 0.4598(2) 0.0239(17) Uani 1 1 d . . . . .
C24A C -0.1613(6) 0.4268(2) 0.4474(2) 0.0265(18) Uani 1 1 d . . . . .
H24A H -0.232375 0.442425 0.458343 0.032 Uiso 1 1 calc R U . . .
C6B C 0.3146(6) 0.6948(2) 0.5566(2) 0.0201(16) Uani 1 1 d . . . . .
C6A C 0.1897(6) 0.5996(2) 0.37597(19) 0.0208(16) Uani 1 1 d . . . . .
C20B C 0.3914(6) 0.4539(2) 0.55796(19) 0.0179(16) Uani 1 1 d . . . . .
C5C C 0.1781(6) 0.4799(2) 0.7287(2) 0.0217(17) Uani 1 1 d . . . . .
H5C H 0.155894 0.458085 0.747766 0.026 Uiso 1 1 calc R U . . .
C35B C -0.0840(6) 0.6633(2) 0.5722(2) 0.0245(17) Uani 1 1 d . . . . .
H35B H -0.143203 0.682996 0.560051 0.029 Uiso 1 1 calc R U . . .
C16C C 0.3299(6) 0.7112(3) 0.7103(2) 0.0275(19) Uani 1 1 d . . . . .
H16C H 0.406186 0.698981 0.699258 0.033 Uiso 1 1 calc R U . . .
C19C C 0.1114(6) 0.7481(2) 0.7421(2) 0.0257(18) Uani 1 1 d . . . . .
H19C H 0.035635 0.760733 0.753132 0.031 Uiso 1 1 calc R U . . .
C27B C 0.8383(6) 0.4563(2) 0.6195(2) 0.0202(16) Uani 1 1 d . . . . .
C22C C -0.0999(6) 0.6903(2) 0.7703(2) 0.0208(16) Uani 1 1 d . . . . .
H22C H -0.104642 0.721119 0.774614 0.025 Uiso 1 1 calc R U . . .
C24C C -0.1929(7) 0.6195(2) 0.7744(2) 0.0291(19) Uani 1 1 d . . . . .
H24C H -0.264630 0.601181 0.780447 0.035 Uiso 1 1 calc R U . . .
C5A C 0.1493(6) 0.5795(2) 0.4099(2) 0.0214(17) Uani 1 1 d . . . . .
H5A H 0.134658 0.598195 0.432021 0.026 Uiso 1 1 calc R U . . .
C32B C 0.0876(6) 0.6045(2) 0.6052(2) 0.0245(17) Uani 1 1 d . . . . .
H32B H 0.143693 0.583419 0.616808 0.029 Uiso 1 1 calc R U . . .
C17A C 0.3541(7) 0.3139(2) 0.3563(2) 0.0280(19) Uani 1 1 d . . . . .
H17A H 0.420706 0.299249 0.342129 0.034 Uiso 1 1 calc R U . . .
C31A C 0.2643(7) 0.2385(2) 0.3763(2) 0.0240(18) Uani 1 1 d . . . . .
C39A C 0.5405(6) 0.5216(3) 0.4609(2) 0.0266(18) Uani 1 1 d . . . . .
H39E H 0.556948 0.507308 0.485546 0.032 Uiso 1 1 calc R U . . .
C33B C -0.0153(6) 0.6215(3) 0.6272(2) 0.0302(19) Uani 1 1 d . . . . .
H33B H -0.026071 0.612089 0.653896 0.036 Uiso 1 1 calc R U . . .
C43C C 0.7569(7) 0.5243(3) 0.8489(2) 0.0306(19) Uani 1 1 d . . . . .
H43A H 0.807148 0.547448 0.835838 0.046 Uiso 1 1 calc R U . . .
H43B H 0.810582 0.509562 0.868830 0.046 Uiso 1 1 calc R U . . .
H43C H 0.681398 0.537344 0.861869 0.046 Uiso 1 1 calc R U . . .
C17C C 0.3172(7) 0.7562(3) 0.7127(2) 0.0306(19) Uani 1 1 d . . . . .
H17C H 0.385228 0.774443 0.703346 0.037 Uiso 1 1 calc R U . . .
C44A C 0.8255(6) 0.5990(3) 0.4540(2) 0.0306(19) Uani 1 1 d . . . . .
H44D H 0.792740 0.626038 0.441776 0.046 Uiso 1 1 calc R U . . .
H44E H 0.854750 0.578786 0.433125 0.046 Uiso 1 1 calc R U . . .
H44F H 0.897831 0.606057 0.471566 0.046 Uiso 1 1 calc R U . . .
C34C C 0.3084(7) 0.8469(2) 0.7493(2) 0.035(2) Uani 1 1 d . . . . .
H34A H 0.388130 0.837937 0.735828 0.053 Uiso 1 1 calc R U . . .
H34B H 0.311075 0.837183 0.777019 0.053 Uiso 1 1 calc R U . . .
H34C H 0.300217 0.878959 0.748283 0.053 Uiso 1 1 calc R U . . .
C11B C 0.2924(6) 0.7453(2) 0.5573(2) 0.0244(17) Uani 1 1 d . . . . .
C13C C 0.2785(7) 0.3911(2) 0.7309(2) 0.0322(19) Uani 1 1 d . . . . .
H13D H 0.325689 0.405896 0.752308 0.048 Uiso 1 1 calc R U . . .
H13E H 0.314131 0.361536 0.726955 0.048 Uiso 1 1 calc R U . . .
H13F H 0.187124 0.388802 0.738113 0.048 Uiso 1 1 calc R U . . .
C23A C -0.0572(6) 0.4499(2) 0.4335(2) 0.0232(17) Uani 1 1 d . . . . .
H23A H -0.057641 0.481147 0.435101 0.028 Uiso 1 1 calc R U . . .
C32C C 0.1899(7) 0.8411(2) 0.6847(2) 0.0308(19) Uani 1 1 d . . . . .
H32A H 0.171426 0.872669 0.683627 0.046 Uiso 1 1 calc R U . . .
H32C H 0.122426 0.824915 0.670477 0.046 Uiso 1 1 calc R U . . .
H32D H 0.273690 0.835272 0.672305 0.046 Uiso 1 1 calc R U . . .
C16A C 0.3517(6) 0.3594(2) 0.3567(2) 0.0256(18) Uani 1 1 d . . . . .
H16A H 0.416646 0.375390 0.342883 0.031 Uiso 1 1 calc R U . . .
C29A C -0.2766(7) 0.3080(2) 0.4593(3) 0.040(2) Uani 1 1 d . . . . .
H29G H -0.261375 0.297908 0.432048 0.059 Uiso 1 1 calc R U . . .
H29H H -0.356515 0.294804 0.469385 0.059 Uiso 1 1 calc R U . . .
H29I H -0.204213 0.299022 0.476199 0.059 Uiso 1 1 calc R U . . .
C02Y C 0.2791(7) 0.3154(2) 0.5006(2) 0.0336(19) Uani 1 1 d . . . . .
H02A H 0.211908 0.328523 0.483874 0.050 Uiso 1 1 calc R U . . .
H02B H 0.266508 0.283505 0.501898 0.050 Uiso 1 1 calc R U . . .
H02C H 0.364075 0.321788 0.489151 0.050 Uiso 1 1 calc R U . . .
C02Z C 0.1384(6) 0.3232(2) 0.5600(2) 0.032(2) Uani 1 1 d . . . . .
H02D H 0.133961 0.333403 0.587581 0.048 Uiso 1 1 calc R U . . .
H02E H 0.125978 0.291302 0.559143 0.048 Uiso 1 1 calc R U . . .
H02F H 0.070601 0.337654 0.544398 0.048 Uiso 1 1 calc R U . . .
C38B C -0.1351(7) 0.7124(3) 0.6595(2) 0.037(2) Uani 1 1 d . . . . .
H38A H -0.063938 0.700810 0.675553 0.056 Uiso 1 1 calc R U . . .
H38B H -0.196982 0.727489 0.676767 0.056 Uiso 1 1 calc R U . . .
H38C H -0.101088 0.733205 0.639867 0.056 Uiso 1 1 calc R U . . .
C39B C -0.2589(7) 0.6419(2) 0.6691(2) 0.0318(19) Uani 1 1 d . . . . .
H39A H -0.298538 0.616552 0.655885 0.048 Uiso 1 1 calc R U . . .
H39B H -0.324055 0.657232 0.685021 0.048 Uiso 1 1 calc R U . . .
H39C H -0.188965 0.631788 0.686422 0.048 Uiso 1 1 calc R U . . .
C11A C 0.1930(7) 0.6498(2) 0.3711(2) 0.0258(18) Uani 1 1 d . . . . .
C27C C -0.3249(7) 0.6862(3) 0.7977(2) 0.0296(19) Uani 1 1 d . . . . .
C44C C 0.6418(6) 0.4520(2) 0.8388(2) 0.0277(18) Uani 1 1 d . . . . .
H44A H 0.569329 0.463571 0.854313 0.042 Uiso 1 1 calc R U . . .
H44B H 0.702163 0.436849 0.856529 0.042 Uiso 1 1 calc R U . . .
H44C H 0.609494 0.431318 0.818833 0.042 Uiso 1 1 calc R U . . .
C035 C 0.3743(7) 0.3136(2) 0.5686(2) 0.0307(19) Uani 1 1 d . . . . .
H03A H 0.459973 0.320378 0.557933 0.046 Uiso 1 1 calc R U . . .
H03B H 0.361706 0.281656 0.568977 0.046 Uiso 1 1 calc R U . . .
H03C H 0.367261 0.325155 0.595702 0.046 Uiso 1 1 calc R U . . .
C43A C 0.6517(6) 0.6119(2) 0.5038(2) 0.0280(18) Uani 1 1 d . . . . .
H43D H 0.714771 0.625062 0.521962 0.042 Uiso 1 1 calc R U . . .
H43E H 0.582773 0.597918 0.519248 0.042 Uiso 1 1 calc R U . . .
H43F H 0.614722 0.634880 0.486856 0.042 Uiso 1 1 calc R U . . .
C34A C 0.3827(7) 0.2208(3) 0.3556(2) 0.035(2) Uani 1 1 d . . . . .
H34D H 0.386565 0.188766 0.359033 0.053 Uiso 1 1 calc R U . . .
H34E H 0.460101 0.234164 0.367205 0.053 Uiso 1 1 calc R U . . .
H34F H 0.378350 0.227848 0.327281 0.053 Uiso 1 1 calc R U . . .
C33A C 0.1447(7) 0.2206(3) 0.3552(2) 0.040(2) Uani 1 1 d . . . . .
H33E H 0.140335 0.232793 0.328282 0.059 Uiso 1 1 calc R U . . .
H33F H 0.067233 0.229108 0.370023 0.059 Uiso 1 1 calc R U . . .
H33G H 0.149869 0.188454 0.353745 0.059 Uiso 1 1 calc R U . . .
C12C C 0.4341(6) 0.4157(3) 0.6796(2) 0.033(2) Uani 1 1 d . . . . .
H12D H 0.444096 0.431038 0.654210 0.050 Uiso 1 1 calc R U . . .
H12E H 0.460720 0.384931 0.676579 0.050 Uiso 1 1 calc R U . . .
H12F H 0.488053 0.429932 0.699771 0.050 Uiso 1 1 calc R U . . .
C14C C 0.2103(7) 0.3954(2) 0.6603(2) 0.0338(19) Uani 1 1 d . . . . .
H14D H 0.118644 0.398343 0.666968 0.051 Uiso 1 1 calc R U . . .
H14E H 0.233000 0.364201 0.658618 0.051 Uiso 1 1 calc R U . . .
H14F H 0.227160 0.409679 0.634737 0.051 Uiso 1 1 calc R U . . .
C33C C 0.0694(7) 0.8424(2) 0.7480(2) 0.036(2) Uani 1 1 d . . . . .
H33A H 0.067156 0.832908 0.775821 0.054 Uiso 1 1 calc R U . . .
H33C H -0.005352 0.830387 0.733911 0.054 Uiso 1 1 calc R U . . .
H33D H 0.066996 0.874638 0.746837 0.054 Uiso 1 1 calc R U . . .
C40B C -0.3151(6) 0.6921(3) 0.6134(2) 0.039(2) Uani 1 1 d . . . . .
H40A H -0.282800 0.715130 0.595643 0.058 Uiso 1 1 calc R U . . .
H40B H -0.379805 0.704681 0.631404 0.058 Uiso 1 1 calc R U . . .
H40C H -0.354471 0.668556 0.597713 0.058 Uiso 1 1 calc R U . . .
C12B C 0.2936(8) 0.7634(3) 0.5991(2) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.379659 0.759577 0.610627 0.061 Uiso 1 1 calc R U . . .
H12B H 0.230011 0.747671 0.615244 0.061 Uiso 1 1 calc R U . . .
H12C H 0.271945 0.794810 0.598467 0.061 Uiso 1 1 calc R U . . .
C32A C 0.2630(8) 0.2219(3) 0.4194(2) 0.036(2) Uani 1 1 d . . . . .
H32E H 0.264671 0.189696 0.419601 0.053 Uiso 1 1 calc R U . . .
H32F H 0.184525 0.232285 0.432716 0.053 Uiso 1 1 calc R U . . .
H32G H 0.338878 0.233234 0.433469 0.053 Uiso 1 1 calc R U . . .
C30A C -0.3147(8) 0.3722(3) 0.5032(2) 0.042(2) Uani 1 1 d . . . . .
H30G H -0.240476 0.364331 0.519795 0.063 Uiso 1 1 calc R U . . .
H30H H -0.391912 0.357196 0.513132 0.063 Uiso 1 1 calc R U . . .
H30I H -0.328091 0.404112 0.504245 0.063 Uiso 1 1 calc R U . . .
C28B C 0.8583(8) 0.4651(3) 0.6647(2) 0.053(3) Uani 1 1 d . . . . .
H28A H 0.866873 0.496846 0.669198 0.079 Uiso 1 1 calc R U . . .
H28B H 0.936788 0.450169 0.673666 0.079 Uiso 1 1 calc R U . . .
H28C H 0.783958 0.453929 0.679509 0.079 Uiso 1 1 calc R U . . .
C13B C 0.3991(7) 0.7675(3) 0.5335(2) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.389032 0.799465 0.534992 0.068 Uiso 1 1 calc R U . . .
H13B H 0.393639 0.758057 0.505669 0.068 Uiso 1 1 calc R U . . .
H13C H 0.483214 0.759064 0.544379 0.068 Uiso 1 1 calc R U . . .
C28A C -0.4018(6) 0.3727(3) 0.4338(2) 0.040(2) Uani 1 1 d . . . . .
H28G H -0.411989 0.404698 0.435861 0.059 Uiso 1 1 calc R U . . .
H28H H -0.480966 0.358243 0.442880 0.059 Uiso 1 1 calc R U . . .
H28I H -0.384826 0.364669 0.406136 0.059 Uiso 1 1 calc R U . . .
C13A C 0.0848(9) 0.6637(3) 0.3428(3) 0.060(3) Uani 1 1 d . . . . .
H13G H 0.001228 0.655674 0.354321 0.089 Uiso 1 1 calc R U . . .
H13H H 0.095679 0.648710 0.317244 0.089 Uiso 1 1 calc R U . . .
H13I H 0.088304 0.695588 0.338761 0.089 Uiso 1 1 calc R U . . .
C29C C -0.2962(8) 0.7009(4) 0.8403(2) 0.064(3) Uani 1 1 d . . . . .
H29D H -0.370506 0.717142 0.850793 0.095 Uiso 1 1 calc R U . . .
H29E H -0.220116 0.720064 0.840361 0.095 Uiso 1 1 calc R U . . .
H29F H -0.279751 0.675092 0.856906 0.095 Uiso 1 1 calc R U . . .
C29B C 0.9511(7) 0.4748(3) 0.5955(3) 0.053(3) Uani 1 1 d . . . . .
H29A H 0.939899 0.467182 0.567458 0.080 Uiso 1 1 calc R U . . .
H29B H 1.031989 0.462088 0.605338 0.080 Uiso 1 1 calc R U . . .
H29C H 0.953731 0.506825 0.598448 0.080 Uiso 1 1 calc R U . . .
C30B C 0.8335(8) 0.4066(3) 0.6129(3) 0.053(3) Uani 1 1 d . . . . .
H30A H 0.758620 0.394312 0.626775 0.080 Uiso 1 1 calc R U . . .
H30B H 0.912565 0.393171 0.623286 0.080 Uiso 1 1 calc R U . . .
H30C H 0.826310 0.400475 0.584412 0.080 Uiso 1 1 calc R U . . .
C30C C -0.4406(7) 0.6551(3) 0.7978(3) 0.063(3) Uani 1 1 d . . . . .
H30D H -0.424666 0.630873 0.816369 0.094 Uiso 1 1 calc R U . . .
H30E H -0.453430 0.643178 0.771003 0.094 Uiso 1 1 calc R U . . .
H30F H -0.517972 0.671213 0.805991 0.094 Uiso 1 1 calc R U . . .
C12A C 0.1745(10) 0.6741(3) 0.4102(2) 0.057(3) Uani 1 1 d . . . . .
H12G H 0.184636 0.705743 0.405755 0.085 Uiso 1 1 calc R U . . .
H12H H 0.239068 0.663999 0.429381 0.085 Uiso 1 1 calc R U . . .
H12I H 0.087870 0.668108 0.420496 0.085 Uiso 1 1 calc R U . . .
C28C C -0.3619(8) 0.7264(3) 0.7736(3) 0.066(3) Uani 1 1 d . . . . .
H28D H -0.445045 0.737743 0.782944 0.099 Uiso 1 1 calc R U . . .
H28E H -0.368759 0.718399 0.745484 0.099 Uiso 1 1 calc R U . . .
H28F H -0.295653 0.749173 0.776808 0.099 Uiso 1 1 calc R U . . .
C14B C 0.1635(7) 0.7556(3) 0.5383(3) 0.052(3) Uani 1 1 d . . . . .
H14A H 0.095467 0.738778 0.551605 0.078 Uiso 1 1 calc R U . . .
H14B H 0.166216 0.747548 0.510099 0.078 Uiso 1 1 calc R U . . .
H14C H 0.145447 0.787127 0.540788 0.078 Uiso 1 1 calc R U . . .
C14A C 0.3221(8) 0.6627(3) 0.3531(3) 0.062(3) Uani 1 1 d . . . . .
H14G H 0.333775 0.647369 0.327738 0.093 Uiso 1 1 calc R U . . .
H14H H 0.391723 0.654462 0.371335 0.093 Uiso 1 1 calc R U . . .
H14I H 0.323872 0.694527 0.348650 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1B C1B 1.234(7) . ?
O1C C1C 1.219(7) . ?
O1A C1A 1.222(7) . ?
C4B H4B 0.9500 . ?
C4B C10B 1.342(9) . ?
C4B C5B 1.446(9) . ?
C3C C2C 1.365(9) . ?
C3C C26C 1.444(9) . ?
C3C C10C 1.489(9) . ?
C2B C1B 1.453(9) . ?
C2B C3B 1.381(8) . ?
C2B C15B 1.415(9) . ?
C10A C4A 1.334(9) . ?
C10A C3A 1.458(9) . ?
C10A C9A 1.507(8) . ?
C31B C9B 1.518(8) . ?
C31B C36B 1.385(9) . ?
C31B C32B 1.388(9) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.385(9) . ?
C22B C21B 1.420(9) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.406(9) . ?
C24B C25B 1.374(8) . ?
C39C H39D 0.9500 . ?
C39C C38C 1.375(9) . ?
C39C C40C 1.396(8) . ?
C26B C3B 1.449(9) . ?
C26B C21B 1.413(9) . ?
C26B C25B 1.408(9) . ?
C34B C37B 1.523(9) . ?
C34B C35B 1.390(9) . ?
C34B C33B 1.386(9) . ?
C1C C2C 1.471(9) . ?
C1C C9C 1.542(9) . ?
C22A C21A 1.405(9) . ?
C22A C3A 1.461(9) . ?
C22A C23A 1.411(9) . ?
C1B C9B 1.547(9) . ?
C38C C41C 1.532(9) . ?
C38C C37C 1.406(9) . ?
C23B C27B 1.521(9) . ?
C2C C15C 1.430(9) . ?
C9B C10B 1.519(8) . ?
C9B C8B 1.495(9) . ?
C15C C20C 1.399(9) . ?
C15C C16C 1.415(9) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.400(9) . ?
C17B C16B 1.368(9) . ?
C26A C25A 1.376(9) . ?
C26A C27A 1.531(9) . ?
C26A C24A 1.385(9) . ?
C25A H25A 0.9500 . ?
C25A C21A 1.413(9) . ?
C21A C20A 1.481(9) . ?
C15A C2A 1.413(9) . ?
C15A C20A 1.424(9) . ?
C15A C16A 1.403(9) . ?
C2A C3A 1.384(9) . ?
C2A C1A 1.490(9) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C42A C41A 1.534(9) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.397(9) . ?
C37A C36A 1.394(9) . ?
C10B C3B 1.481(9) . ?
C18C C31C 1.529(9) . ?
C18C C19C 1.367(9) . ?
C18C C17C 1.407(9) . ?
C15B C16B 1.406(9) . ?
C15B C20B 1.433(9) . ?
C26C C25C 1.417(9) . ?
C26C C21C 1.421(9) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.333(9) . ?
C7B C6B 1.456(9) . ?
C19B H19B 0.9500 . ?
C19B C18B 1.384(9) . ?
C19B C20B 1.414(9) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.434(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.341(9) . ?
C38A C41A 1.537(9) . ?
C38A C39A 1.394(9) . ?
C41C C42C 1.508(9) . ?
C41C C43C 1.537(9) . ?
C41C C44C 1.551(9) . ?
C21B C20B 1.477(9) . ?
C37C H37C 0.9500 . ?
C37C C36C 1.388(9) . ?
C35C C9C 1.523(8) . ?
C35C C36C 1.392(9) . ?
C35C C40C 1.399(9) . ?
C4C H4C 0.9500 . ?
C4C C10C 1.323(9) . ?
C4C C5C 1.452(9) . ?
C35A C36A 1.368(9) . ?
C35A C40A 1.387(9) . ?
C35A C9A 1.559(9) . ?
C20A C19A 1.401(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.337(9) . ?
C7A C6A 1.453(9) . ?
C10C C9C 1.522(9) . ?
C41A C44A 1.520(9) . ?
C41A C43A 1.534(9) . ?
C18B C01O 1.527(9) . ?
C7C H7C 0.9500 . ?
C7C C6C 1.462(9) . ?
C7C C8C 1.328(9) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.390(9) . ?
C8B H8B 0.9500 . ?
C6C C11C 1.543(9) . ?
C6C C5C 1.350(9) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.506(9) . ?
C16B H16B 0.9500 . ?
C31C C34C 1.523(9) . ?
C31C C32C 1.545(9) . ?
C31C C33C 1.527(9) . ?
C36A H36A 0.9500 . ?
C01O C02Y 1.530(9) . ?
C01O C02Z 1.539(9) . ?
C01O C035 1.528(9) . ?
C42C H42A 0.9800 . ?
C42C H42B 0.9800 . ?
C42C H42C 0.9800 . ?
C18A C17A 1.400(9) . ?
C18A C31A 1.527(9) . ?
C36C H36C 0.9500 . ?
C1A C9A 1.532(9) . ?
C23C C22C 1.368(9) . ?
C23C C24C 1.398(10) . ?
C23C C27C 1.529(9) . ?
C37B C38B 1.565(10) . ?
C37B C39B 1.541(10) . ?
C37B C40B 1.517(9) . ?
C25B H25B 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.485(9) . ?
C25C H25C 0.9500 . ?
C25C C24C 1.375(9) . ?
C40A H40E 0.9500 . ?
C40A C39A 1.401(9) . ?
C11C C13C 1.524(9) . ?
C11C C12C 1.540(9) . ?
C11C C14C 1.532(9) . ?
C40C H40D 0.9500 . ?
C36B H36B 0.9500 . ?
C36B C35B 1.400(9) . ?
C20C C21C 1.480(9) . ?
C20C C19C 1.413(9) . ?
C21C C22C 1.420(8) . ?
C27A C29A 1.527(10) . ?
C27A C30A 1.549(9) . ?
C27A C28A 1.527(9) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.370(9) . ?
C6B C11B 1.554(10) . ?
C6A C5A 1.361(9) . ?
C6A C11A 1.533(10) . ?
C5C H5C 0.9500 . ?
C35B H35B 0.9500 . ?
C16C H16C 0.9500 . ?
C16C C17C 1.376(10) . ?
C19C H19C 0.9500 . ?
C27B C28B 1.556(10) . ?
C27B C29B 1.527(10) . ?
C27B C30B 1.529(10) . ?
C22C H22C 0.9500 . ?
C24C H24C 0.9500 . ?
C5A H5A 0.9500 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.397(9) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.386(10) . ?
C31A C34A 1.511(9) . ?
C31A C33A 1.530(10) . ?
C31A C32A 1.535(9) . ?
C39A H39E 0.9500 . ?
C33B H33B 0.9500 . ?
C43C H43A 0.9800 . ?
C43C H43B 0.9800 . ?
C43C H43C 0.9800 . ?
C17C H17C 0.9500 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C34C H34A 0.9800 . ?
C34C H34B 0.9800 . ?
C34C H34C 0.9800 . ?
C11B C12B 1.509(10) . ?
C11B C13B 1.523(9) . ?
C11B C14B 1.515(9) . ?
C13C H13D 0.9800 . ?
C13C H13E 0.9800 . ?
C13C H13F 0.9800 . ?
C23A H23A 0.9500 . ?
C32C H32A 0.9800 . ?
C32C H32C 0.9800 . ?
C32C H32D 0.9800 . ?
C16A H16A 0.9500 . ?
C29A H29G 0.9800 . ?
C29A H29H 0.9800 . ?
C29A H29I 0.9800 . ?
C02Y H02A 0.9800 . ?
C02Y H02B 0.9800 . ?
C02Y H02C 0.9800 . ?
C02Z H02D 0.9800 . ?
C02Z H02E 0.9800 . ?
C02Z H02F 0.9800 . ?
C38B H38A 0.9800 . ?
C38B H38B 0.9800 . ?
C38B H38C 0.9800 . ?
C39B H39A 0.9800 . ?
C39B H39B 0.9800 . ?
C39B H39C 0.9800 . ?
C11A C13A 1.531(10) . ?
C11A C12A 1.521(10) . ?
C11A C14A 1.519(10) . ?
C27C C29C 1.531(10) . ?
C27C C30C 1.527(11) . ?
C27C C28C 1.518(11) . ?
C44C H44A 0.9800 . ?
C44C H44B 0.9800 . ?
C44C H44C 0.9800 . ?
C035 H03A 0.9800 . ?
C035 H03B 0.9800 . ?
C035 H03C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C33A H33G 0.9800 . ?
C12C H12D 0.9800 . ?
C12C H12E 0.9800 . ?
C12C H12F 0.9800 . ?
C14C H14D 0.9800 . ?
C14C H14E 0.9800 . ?
C14C H14F 0.9800 . ?
C33C H33A 0.9800 . ?
C33C H33C 0.9800 . ?
C33C H33D 0.9800 . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C32A H32G 0.9800 . ?
C30A H30G 0.9800 . ?
C30A H30H 0.9800 . ?
C30A H30I 0.9800 . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C28A H28G 0.9800 . ?
C28A H28H 0.9800 . ?
C28A H28I 0.9800 . ?
C13A H13G 0.9800 . ?
C13A H13H 0.9800 . ?
C13A H13I 0.9800 . ?
C29C H29D 0.9800 . ?
C29C H29E 0.9800 . ?
C29C H29F 0.9800 . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C30C H30D 0.9800 . ?
C30C H30E 0.9800 . ?
C30C H30F 0.9800 . ?
C12A H12G 0.9800 . ?
C12A H12H 0.9800 . ?
C12A H12I 0.9800 . ?
C28C H28D 0.9800 . ?
C28C H28E 0.9800 . ?
C28C H28F 0.9800 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C14A H14G 0.9800 . ?
C14A H14H 0.9800 . ?
C14A H14I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10B C4B H4B 118.1 . . ?
C10B C4B C5B 123.8(6) . . ?
C5B C4B H4B 118.1 . . ?
C2C C3C C26C 119.5(6) . . ?
C2C C3C C10C 110.5(6) . . ?
C26C C3C C10C 129.9(6) . . ?
C3B C2B C1B 109.6(6) . . ?
C3B C2B C15B 122.9(6) . . ?
C15B C2B C1B 127.5(6) . . ?
C4A C10A C3A 131.6(6) . . ?
C4A C10A C9A 120.7(6) . . ?
C3A C10A C9A 107.7(6) . . ?
C36B C31B C9B 121.4(6) . . ?
C36B C31B C32B 118.2(6) . . ?
C32B C31B C9B 120.4(6) . . ?
C23B C22B H22B 118.6 . . ?
C23B C22B C21B 122.7(6) . . ?
C21B C22B H22B 118.6 . . ?
C23B C24B H24B 119.5 . . ?
C25B C24B H24B 119.5 . . ?
C25B C24B C23B 120.9(6) . . ?
C38C C39C H39D 118.7 . . ?
C38C C39C C40C 122.5(6) . . ?
C40C C39C H39D 118.7 . . ?
C21B C26B C3B 118.2(6) . . ?
C25B C26B C3B 122.9(6) . . ?
C25B C26B C21B 118.8(6) . . ?
C35B C34B C37B 122.0(6) . . ?
C33B C34B C37B 121.7(6) . . ?
C33B C34B C35B 116.1(6) . . ?
O1C C1C C2C 129.0(7) . . ?
O1C C1C C9C 123.7(6) . . ?
C2C C1C C9C 107.3(6) . . ?
C21A C22A C3A 119.9(6) . . ?
C21A C22A C23A 117.7(6) . . ?
C23A C22A C3A 122.3(6) . . ?
O1B C1B C2B 128.5(7) . . ?
O1B C1B C9B 122.3(6) . . ?
C2B C1B C9B 109.1(5) . . ?
C39C C38C C41C 120.6(6) . . ?
C39C C38C C37C 117.0(6) . . ?
C37C C38C C41C 122.4(6) . . ?
C22B C23B C24B 117.8(6) . . ?
C22B C23B C27B 123.1(6) . . ?
C24B C23B C27B 119.1(6) . . ?
C3C C2C C1C 110.7(6) . . ?
C3C C2C C15C 123.2(6) . . ?
C15C C2C C1C 126.0(6) . . ?
C31B C9B C1B 108.3(5) . . ?
C31B C9B C10B 113.6(5) . . ?
C10B C9B C1B 102.4(5) . . ?
C8B C9B C31B 114.8(5) . . ?
C8B C9B C1B 112.4(5) . . ?
C8B C9B C10B 104.6(5) . . ?
C20C C15C C2C 119.3(6) . . ?
C20C C15C C16C 118.3(7) . . ?
C16C C15C C2C 122.3(6) . . ?
C18B C17B H17B 119.2 . . ?
C16B C17B H17B 119.2 . . ?
C16B C17B C18B 121.6(6) . . ?
C25A C26A C27A 123.8(6) . . ?
C25A C26A C24A 117.5(6) . . ?
C24A C26A C27A 118.6(6) . . ?
C26A C25A H25A 118.6 . . ?
C26A C25A C21A 122.7(6) . . ?
C21A C25A H25A 118.6 . . ?
C22A C21A C25A 118.8(6) . . ?
C22A C21A C20A 120.4(6) . . ?
C25A C21A C20A 120.7(6) . . ?
C2A C15A C20A 118.8(6) . . ?
C16A C15A C2A 122.6(6) . . ?
C16A C15A C20A 118.6(6) . . ?
C15A C2A C1A 127.3(6) . . ?
C3A C2A C15A 124.3(6) . . ?
C3A C2A C1A 108.2(6) . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
C38A C37A H37A 119.3 . . ?
C36A C37A H37A 119.3 . . ?
C36A C37A C38A 121.3(6) . . ?
C4B C10B C9B 121.2(6) . . ?
C4B C10B C3B 130.3(6) . . ?
C3B C10B C9B 108.2(6) . . ?
C2B C3B C26B 120.1(6) . . ?
C2B C3B C10B 110.4(6) . . ?
C26B C3B C10B 129.4(6) . . ?
C19C C18C C31C 123.7(6) . . ?
C19C C18C C17C 117.0(7) . . ?
C17C C18C C31C 119.3(6) . . ?
C2B C15B C20B 118.8(6) . . ?
C16B C15B C2B 123.7(6) . . ?
C16B C15B C20B 117.5(6) . . ?
C25C C26C C3C 124.2(6) . . ?
C25C C26C C21C 116.6(6) . . ?
C21C C26C C3C 119.1(6) . . ?
C8B C7B H7B 116.8 . . ?
C8B C7B C6B 126.4(7) . . ?
C6B C7B H7B 116.8 . . ?
C18B C19B H19B 118.7 . . ?
C18B C19B C20B 122.5(6) . . ?
C20B C19B H19B 118.7 . . ?
C10A C4A H4A 116.3 . . ?
C10A C4A C5A 127.4(6) . . ?
C5A C4A H4A 116.3 . . ?
C4B C5B H5B 115.8 . . ?
C6B C5B C4B 128.5(7) . . ?
C6B C5B H5B 115.8 . . ?
C37A C38A C41A 121.0(6) . . ?
C39A C38A C37A 116.6(6) . . ?
C39A C38A C41A 122.4(6) . . ?
C38C C41C C43C 110.3(6) . . ?
C38C C41C C44C 107.2(5) . . ?
C42C C41C C38C 112.7(5) . . ?
C42C C41C C43C 108.6(5) . . ?
C42C C41C C44C 108.4(6) . . ?
C43C C41C C44C 109.5(6) . . ?
C22B C21B C20B 121.0(6) . . ?
C26B C21B C22B 118.1(6) . . ?
C26B C21B C20B 120.9(6) . . ?
C38C C37C H37C 119.5 . . ?
C36C C37C C38C 121.1(6) . . ?
C36C C37C H37C 119.5 . . ?
C10A C3A C22A 130.0(6) . . ?
C2A C3A C10A 112.0(6) . . ?
C2A C3A C22A 117.9(6) . . ?
C36C C35C C9C 121.7(6) . . ?
C36C C35C C40C 117.4(6) . . ?
C40C C35C C9C 120.7(6) . . ?
C10C C4C H4C 116.4 . . ?
C10C C4C C5C 127.2(6) . . ?
C5C C4C H4C 116.4 . . ?
C36A C35A C40A 118.6(6) . . ?
C36A C35A C9A 123.2(6) . . ?
C40A C35A C9A 118.2(6) . . ?
C15A C20A C21A 118.3(6) . . ?
C19A C20A C21A 123.7(6) . . ?
C19A C20A C15A 118.0(6) . . ?
C8A C7A H7A 115.9 . . ?
C8A C7A C6A 128.3(7) . . ?
C6A C7A H7A 115.9 . . ?
C3C C10C C9C 107.4(6) . . ?
C4C C10C C3C 132.6(6) . . ?
C4C C10C C9C 119.9(6) . . ?
C42A C41A C38A 111.4(6) . . ?
C44A C41A C42A 108.5(5) . . ?
C44A C41A C38A 110.9(5) . . ?
C44A C41A C43A 109.5(6) . . ?
C43A C41A C42A 109.7(5) . . ?
C43A C41A C38A 106.9(5) . . ?
C17B C18B C01O 120.0(6) . . ?
C19B C18B C17B 117.6(6) . . ?
C19B C18B C01O 122.4(6) . . ?
C6C C7C H7C 116.9 . . ?
C8C C7C H7C 116.9 . . ?
C8C C7C C6C 126.3(6) . . ?
C20A C19A H19A 118.0 . . ?
C18A C19A C20A 124.0(6) . . ?
C18A C19A H19A 118.0 . . ?
C9B C8B H8B 118.7 . . ?
C7B C8B C9B 122.6(6) . . ?
C7B C8B H8B 118.7 . . ?
C7C C6C C11C 116.5(6) . . ?
C5C C6C C7C 120.6(6) . . ?
C5C C6C C11C 122.7(6) . . ?
C7C C8C H8C 118.3 . . ?
C7C C8C C9C 123.5(7) . . ?
C9C C8C H8C 118.3 . . ?
C17B C16B C15B 121.9(7) . . ?
C17B C16B H16B 119.1 . . ?
C15B C16B H16B 119.1 . . ?
C18C C31C C32C 107.5(6) . . ?
C34C C31C C18C 110.6(6) . . ?
C34C C31C C32C 109.3(6) . . ?
C34C C31C C33C 108.9(6) . . ?
C33C C31C C18C 113.5(6) . . ?
C33C C31C C32C 107.0(6) . . ?
C37A C36A H36A 119.3 . . ?
C35A C36A C37A 121.4(6) . . ?
C35A C36A H36A 119.3 . . ?
C18B C01O C02Y 109.6(6) . . ?
C18B C01O C02Z 108.7(6) . . ?
C18B C01O C035 113.0(6) . . ?
C02Y C01O C02Z 108.2(6) . . ?
C035 C01O C02Y 109.3(6) . . ?
C035 C01O C02Z 107.9(6) . . ?
C41C C42C H42A 109.5 . . ?
C41C C42C H42B 109.5 . . ?
C41C C42C H42C 109.5 . . ?
H42A C42C H42B 109.5 . . ?
H42A C42C H42C 109.5 . . ?
H42B C42C H42C 109.5 . . ?
C19A C18A C17A 116.4(7) . . ?
C19A C18A C31A 121.3(6) . . ?
C17A C18A C31A 122.2(6) . . ?
C35C C9C C1C 107.4(5) . . ?
C10C C9C C1C 103.7(5) . . ?
C10C C9C C35C 113.5(5) . . ?
C8C C9C C1C 110.2(5) . . ?
C8C C9C C35C 113.0(5) . . ?
C8C C9C C10C 108.6(5) . . ?
C37C C36C C35C 121.5(6) . . ?
C37C C36C H36C 119.2 . . ?
C35C C36C H36C 119.2 . . ?
O1A C1A C2A 127.4(7) . . ?
O1A C1A C9A 124.8(6) . . ?
C2A C1A C9A 107.7(5) . . ?
C22C C23C C24C 117.4(6) . . ?
C22C C23C C27C 120.1(7) . . ?
C24C C23C C27C 122.6(6) . . ?
C34B C37B C38B 106.4(5) . . ?
C34B C37B C39B 112.1(6) . . ?
C39B C37B C38B 108.4(6) . . ?
C40B C37B C34B 112.5(6) . . ?
C40B C37B C38B 108.6(6) . . ?
C40B C37B C39B 108.7(6) . . ?
C24B C25B C26B 121.6(6) . . ?
C24B C25B H25B 119.2 . . ?
C26B C25B H25B 119.2 . . ?
C7A C8A H8A 118.1 . . ?
C7A C8A C9A 123.8(7) . . ?
C9A C8A H8A 118.1 . . ?
C26C C25C H25C 119.2 . . ?
C24C C25C C26C 121.6(7) . . ?
C24C C25C H25C 119.2 . . ?
C35A C40A H40E 119.9 . . ?
C35A C40A C39A 120.2(7) . . ?
C39A C40A H40E 119.9 . . ?
C13C C11C C6C 112.4(6) . . ?
C13C C11C C12C 108.0(6) . . ?
C13C C11C C14C 108.7(6) . . ?
C12C C11C C6C 109.1(6) . . ?
C14C C11C C6C 110.5(6) . . ?
C14C C11C C12C 108.1(6) . . ?
C39C C40C C35C 120.3(6) . . ?
C39C C40C H40D 119.9 . . ?
C35C C40C H40D 119.9 . . ?
C31B C36B H36B 119.7 . . ?
C31B C36B C35B 120.6(6) . . ?
C35B C36B H36B 119.7 . . ?
C15C C20C C21C 118.7(6) . . ?
C15C C20C C19C 118.5(6) . . ?
C19C C20C C21C 122.7(6) . . ?
C10A C9A C35A 110.3(5) . . ?
C10A C9A C1A 104.2(5) . . ?
C1A C9A C35A 108.5(5) . . ?
C8A C9A C10A 108.7(5) . . ?
C8A C9A C35A 115.2(6) . . ?
C8A C9A C1A 109.4(5) . . ?
C26C C21C C20C 120.0(6) . . ?
C22C C21C C26C 119.5(6) . . ?
C22C C21C C20C 120.5(6) . . ?
C26A C27A C30A 107.6(6) . . ?
C29A C27A C26A 112.9(6) . . ?
C29A C27A C30A 107.5(6) . . ?
C29A C27A C28A 110.4(6) . . ?
C28A C27A C26A 109.3(6) . . ?
C28A C27A C30A 109.0(6) . . ?
C26A C24A H24A 119.1 . . ?
C23A C24A C26A 121.7(7) . . ?
C23A C24A H24A 119.1 . . ?
C7B C6B C11B 116.0(6) . . ?
C5B C6B C7B 121.3(6) . . ?
C5B C6B C11B 122.4(6) . . ?
C7A C6A C11A 116.2(6) . . ?
C5A C6A C7A 120.6(7) . . ?
C5A C6A C11A 123.0(7) . . ?
C15B C20B C21B 118.0(6) . . ?
C19B C20B C15B 118.5(6) . . ?
C19B C20B C21B 123.5(6) . . ?
C4C C5C H5C 115.8 . . ?
C6C C5C C4C 128.5(7) . . ?
C6C C5C H5C 115.8 . . ?
C34B C35B C36B 122.1(6) . . ?
C34B C35B H35B 119.0 . . ?
C36B C35B H35B 119.0 . . ?
C15C C16C H16C 119.4 . . ?
C17C C16C C15C 121.1(7) . . ?
C17C C16C H16C 119.4 . . ?
C18C C19C C20C 123.7(7) . . ?
C18C C19C H19C 118.1 . . ?
C20C C19C H19C 118.1 . . ?
C23B C27B C28B 108.3(6) . . ?
C23B C27B C29B 109.0(6) . . ?
C23B C27B C30B 112.5(6) . . ?
C29B C27B C28B 110.5(6) . . ?
C29B C27B C30B 108.1(7) . . ?
C30B C27B C28B 108.4(7) . . ?
C23C C22C C21C 122.7(6) . . ?
C23C C22C H22C 118.7 . . ?
C21C C22C H22C 118.7 . . ?
C23C C24C H24C 119.0 . . ?
C25C C24C C23C 122.1(7) . . ?
C25C C24C H24C 119.0 . . ?
C4A C5A H5A 116.0 . . ?
C6A C5A C4A 128.0(7) . . ?
C6A C5A H5A 116.0 . . ?
C31B C32B H32B 120.0 . . ?
C31B C32B C33B 120.1(7) . . ?
C33B C32B H32B 120.0 . . ?
C18A C17A H17A 119.0 . . ?
C16A C17A C18A 122.0(7) . . ?
C16A C17A H17A 119.0 . . ?
C18A C31A C33A 109.8(6) . . ?
C18A C31A C32A 109.2(6) . . ?
C34A C31A C18A 111.9(6) . . ?
C34A C31A C33A 108.5(6) . . ?
C34A C31A C32A 109.0(6) . . ?
C33A C31A C32A 108.4(6) . . ?
C38A C39A C40A 121.8(7) . . ?
C38A C39A H39E 119.1 . . ?
C40A C39A H39E 119.1 . . ?
C34B C33B C32B 122.7(7) . . ?
C34B C33B H33B 118.6 . . ?
C32B C33B H33B 118.6 . . ?
C41C C43C H43A 109.5 . . ?
C41C C43C H43B 109.5 . . ?
C41C C43C H43C 109.5 . . ?
H43A C43C H43B 109.5 . . ?
H43A C43C H43C 109.5 . . ?
H43B C43C H43C 109.5 . . ?
C18C C17C H17C 119.3 . . ?
C16C C17C C18C 121.4(7) . . ?
C16C C17C H17C 119.3 . . ?
C41A C44A H44D 109.5 . . ?
C41A C44A H44E 109.5 . . ?
C41A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C31C C34C H34A 109.5 . . ?
C31C C34C H34B 109.5 . . ?
C31C C34C H34C 109.5 . . ?
H34A C34C H34B 109.5 . . ?
H34A C34C H34C 109.5 . . ?
H34B C34C H34C 109.5 . . ?
C12B C11B C6B 112.0(6) . . ?
C12B C11B C13B 108.9(6) . . ?
C12B C11B C14B 109.1(7) . . ?
C13B C11B C6B 108.7(6) . . ?
C14B C11B C6B 109.1(6) . . ?
C14B C11B C13B 109.0(6) . . ?
C11C C13C H13D 109.5 . . ?
C11C C13C H13E 109.5 . . ?
C11C C13C H13F 109.5 . . ?
H13D C13C H13E 109.5 . . ?
H13D C13C H13F 109.5 . . ?
H13E C13C H13F 109.5 . . ?
C22A C23A H23A 119.3 . . ?
C24A C23A C22A 121.5(7) . . ?
C24A C23A H23A 119.3 . . ?
C31C C32C H32A 109.5 . . ?
C31C C32C H32C 109.5 . . ?
C31C C32C H32D 109.5 . . ?
H32A C32C H32C 109.5 . . ?
H32A C32C H32D 109.5 . . ?
H32C C32C H32D 109.5 . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A C15A 120.9(7) . . ?
C17A C16A H16A 119.6 . . ?
C27A C29A H29G 109.5 . . ?
C27A C29A H29H 109.5 . . ?
C27A C29A H29I 109.5 . . ?
H29G C29A H29H 109.5 . . ?
H29G C29A H29I 109.5 . . ?
H29H C29A H29I 109.5 . . ?
C01O C02Y H02A 109.5 . . ?
C01O C02Y H02B 109.5 . . ?
C01O C02Y H02C 109.5 . . ?
H02A C02Y H02B 109.5 . . ?
H02A C02Y H02C 109.5 . . ?
H02B C02Y H02C 109.5 . . ?
C01O C02Z H02D 109.5 . . ?
C01O C02Z H02E 109.5 . . ?
C01O C02Z H02F 109.5 . . ?
H02D C02Z H02E 109.5 . . ?
H02D C02Z H02F 109.5 . . ?
H02E C02Z H02F 109.5 . . ?
C37B C38B H38A 109.5 . . ?
C37B C38B H38B 109.5 . . ?
C37B C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
C37B C39B H39A 109.5 . . ?
C37B C39B H39B 109.5 . . ?
C37B C39B H39C 109.5 . . ?
H39A C39B H39B 109.5 . . ?
H39A C39B H39C 109.5 . . ?
H39B C39B H39C 109.5 . . ?
C13A C11A C6A 109.0(6) . . ?
C12A C11A C6A 112.8(6) . . ?
C12A C11A C13A 108.1(7) . . ?
C14A C11A C6A 108.7(6) . . ?
C14A C11A C13A 109.0(7) . . ?
C14A C11A C12A 109.3(7) . . ?
C23C C27C C29C 108.8(6) . . ?
C30C C27C C23C 112.5(7) . . ?
C30C C27C C29C 109.4(7) . . ?
C28C C27C C23C 110.2(6) . . ?
C28C C27C C29C 108.2(8) . . ?
C28C C27C C30C 107.6(7) . . ?
C41C C44C H44A 109.5 . . ?
C41C C44C H44B 109.5 . . ?
C41C C44C H44C 109.5 . . ?
H44A C44C H44B 109.5 . . ?
H44A C44C H44C 109.5 . . ?
H44B C44C H44C 109.5 . . ?
C01O C035 H03A 109.5 . . ?
C01O C035 H03B 109.5 . . ?
C01O C035 H03C 109.5 . . ?
H03A C035 H03B 109.5 . . ?
H03A C035 H03C 109.5 . . ?
H03B C035 H03C 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
C31A C33A H33G 109.5 . . ?
H33E C33A H33F 109.5 . . ?
H33E C33A H33G 109.5 . . ?
H33F C33A H33G 109.5 . . ?
C11C C12C H12D 109.5 . . ?
C11C C12C H12E 109.5 . . ?
C11C C12C H12F 109.5 . . ?
H12D C12C H12E 109.5 . . ?
H12D C12C H12F 109.5 . . ?
H12E C12C H12F 109.5 . . ?
C11C C14C H14D 109.5 . . ?
C11C C14C H14E 109.5 . . ?
C11C C14C H14F 109.5 . . ?
H14D C14C H14E 109.5 . . ?
H14D C14C H14F 109.5 . . ?
H14E C14C H14F 109.5 . . ?
C31C C33C H33A 109.5 . . ?
C31C C33C H33C 109.5 . . ?
C31C C33C H33D 109.5 . . ?
H33A C33C H33C 109.5 . . ?
H33A C33C H33D 109.5 . . ?
H33C C33C H33D 109.5 . . ?
C37B C40B H40A 109.5 . . ?
C37B C40B H40B 109.5 . . ?
C37B C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
C31A C32A H32G 109.5 . . ?
H32E C32A H32F 109.5 . . ?
H32E C32A H32G 109.5 . . ?
H32F C32A H32G 109.5 . . ?
C27A C30A H30G 109.5 . . ?
C27A C30A H30H 109.5 . . ?
C27A C30A H30I 109.5 . . ?
H30G C30A H30H 109.5 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C27A C28A H28G 109.5 . . ?
C27A C28A H28H 109.5 . . ?
C27A C28A H28I 109.5 . . ?
H28G C28A H28H 109.5 . . ?
H28G C28A H28I 109.5 . . ?
H28H C28A H28I 109.5 . . ?
C11A C13A H13G 109.5 . . ?
C11A C13A H13H 109.5 . . ?
C11A C13A H13I 109.5 . . ?
H13G C13A H13H 109.5 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
C27C C29C H29D 109.5 . . ?
C27C C29C H29E 109.5 . . ?
C27C C29C H29F 109.5 . . ?
H29D C29C H29E 109.5 . . ?
H29D C29C H29F 109.5 . . ?
H29E C29C H29F 109.5 . . ?
C27B C29B H29A 109.5 . . ?
C27B C29B H29B 109.5 . . ?
C27B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C27B C30B H30A 109.5 . . ?
C27B C30B H30B 109.5 . . ?
C27B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C27C C30C H30D 109.5 . . ?
C27C C30C H30E 109.5 . . ?
C27C C30C H30F 109.5 . . ?
H30D C30C H30E 109.5 . . ?
H30D C30C H30F 109.5 . . ?
H30E C30C H30F 109.5 . . ?
C11A C12A H12G 109.5 . . ?
C11A C12A H12H 109.5 . . ?
C11A C12A H12I 109.5 . . ?
H12G C12A H12H 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
C27C C28C H28D 109.5 . . ?
C27C C28C H28E 109.5 . . ?
C27C C28C H28F 109.5 . . ?
H28D C28C H28E 109.5 . . ?
H28D C28C H28F 109.5 . . ?
H28E C28C H28F 109.5 . . ?
C11B C14B H14A 109.5 . . ?
C11B C14B H14B 109.5 . . ?
C11B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C11A C14A H14G 109.5 . . ?
C11A C14A H14H 109.5 . . ?
C11A C14A H14I 109.5 . . ?
H14G C14A H14H 109.5 . . ?
H14G C14A H14I 109.5 . . ?
H14H C14A H14I 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
O1B C1B C9B C31B 61.3(7) . . . . ?
O1B C1B C9B C10B -178.3(6) . . . . ?
O1B C1B C9B C8B -66.6(8) . . . . ?
O1C C1C C2C C3C 170.0(7) . . . . ?
O1C C1C C2C C15C -7.6(12) . . . . ?
O1C C1C C9C C35C 69.2(8) . . . . ?
O1C C1C C9C C10C -170.3(6) . . . . ?
O1C C1C C9C C8C -54.3(8) . . . . ?
O1A C1A C9A C10A 171.3(6) . . . . ?
O1A C1A C9A C35A -71.3(8) . . . . ?
O1A C1A C9A C8A 55.2(8) . . . . ?
C4B C10B C3B C2B 168.9(6) . . . . ?
C4B C10B C3B C26B -13.3(12) . . . . ?
C4B C5B C6B C7B 1.8(11) . . . . ?
C4B C5B C6B C11B -171.9(6) . . . . ?
C3C C2C C15C C20C -0.1(11) . . . . ?
C3C C2C C15C C16C -179.0(6) . . . . ?
C3C C26C C25C C24C -178.4(6) . . . . ?
C3C C26C C21C C20C 2.4(10) . . . . ?
C3C C26C C21C C22C -178.6(6) . . . . ?
C3C C10C C9C C1C -4.3(7) . . . . ?
C3C C10C C9C C35C 111.9(6) . . . . ?
C3C C10C C9C C8C -121.4(6) . . . . ?
C2B C1B C9B C31B -119.6(6) . . . . ?
C2B C1B C9B C10B 0.7(6) . . . . ?
C2B C1B C9B C8B 112.4(6) . . . . ?
C2B C15B C16B C17B -171.8(7) . . . . ?
C2B C15B C20B C19B 171.7(6) . . . . ?
C2B C15B C20B C21B -7.5(9) . . . . ?
C10A C4A C5A C6A 30.5(11) . . . . ?
C31B C9B C10B C4B -55.6(8) . . . . ?
C31B C9B C10B C3B 119.0(6) . . . . ?
C31B C9B C8B C7B 58.3(8) . . . . ?
C31B C36B C35B C34B -0.6(11) . . . . ?
C31B C32B C33B C34B 1.4(11) . . . . ?
C22B C23B C27B C28B -121.2(7) . . . . ?
C22B C23B C27B C29B 118.5(8) . . . . ?
C22B C23B C27B C30B -1.4(10) . . . . ?
C22B C21B C20B C15B -170.4(6) . . . . ?
C22B C21B C20B C19B 10.4(10) . . . . ?
C24B C23B C27B C28B 60.7(9) . . . . ?
C24B C23B C27B C29B -59.6(8) . . . . ?
C24B C23B C27B C30B -179.5(7) . . . . ?
C39C C38C C41C C42C -178.7(6) . . . . ?
C39C C38C C41C C43C -57.1(8) . . . . ?
C39C C38C C41C C44C 62.1(8) . . . . ?
C39C C38C C37C C36C -1.6(11) . . . . ?
C26B C21B C20B C15B 9.0(9) . . . . ?
C26B C21B C20B C19B -170.2(6) . . . . ?
C1C C2C C15C C20C 177.3(6) . . . . ?
C1C C2C C15C C16C -1.6(11) . . . . ?
C22A C21A C20A C15A -4.8(9) . . . . ?
C22A C21A C20A C19A 176.8(7) . . . . ?
C1B C2B C3B C26B -172.4(6) . . . . ?
C1B C2B C3B C10B 5.6(7) . . . . ?
C1B C2B C15B C16B -1.9(11) . . . . ?
C1B C2B C15B C20B -179.9(6) . . . . ?
C1B C9B C10B C4B -172.2(6) . . . . ?
C1B C9B C10B C3B 2.5(6) . . . . ?
C1B C9B C8B C7B -177.3(6) . . . . ?
C38C C39C C40C C35C 1.9(11) . . . . ?
C38C C37C C36C C35C -2.2(11) . . . . ?
C23B C22B C21B C26B -0.7(10) . . . . ?
C23B C22B C21B C20B 178.7(6) . . . . ?
C23B C24B C25B C26B 1.4(10) . . . . ?
C2C C3C C26C C25C 174.5(6) . . . . ?
C2C C3C C26C C21C -3.4(10) . . . . ?
C2C C3C C10C C4C 175.7(7) . . . . ?
C2C C3C C10C C9C 0.6(7) . . . . ?
C2C C1C C9C C35C -114.1(6) . . . . ?
C2C C1C C9C C10C 6.4(7) . . . . ?
C2C C1C C9C C8C 122.4(6) . . . . ?
C2C C15C C20C C21C -0.9(10) . . . . ?
C2C C15C C20C C19C -177.8(6) . . . . ?
C2C C15C C16C C17C 178.2(7) . . . . ?
C9B C31B C36B C35B -176.7(6) . . . . ?
C9B C31B C32B C33B 176.3(6) . . . . ?
C9B C10B C3B C2B -5.1(7) . . . . ?
C9B C10B C3B C26B 172.7(6) . . . . ?
C15C C20C C21C C26C -0.3(10) . . . . ?
C15C C20C C21C C22C -179.2(6) . . . . ?
C15C C20C C19C C18C -0.6(11) . . . . ?
C15C C16C C17C C18C -0.4(12) . . . . ?
C17B C18B C01O C02Y 62.1(8) . . . . ?
C17B C18B C01O C02Z -56.0(8) . . . . ?
C17B C18B C01O C035 -175.8(6) . . . . ?
C26A C25A C21A C22A 0.4(10) . . . . ?
C26A C25A C21A C20A -176.8(6) . . . . ?
C26A C24A C23A C22A 0.3(12) . . . . ?
C25A C26A C27A C29A 8.2(10) . . . . ?
C25A C26A C27A C30A 126.7(7) . . . . ?
C25A C26A C27A C28A -115.1(7) . . . . ?
C25A C26A C24A C23A -0.2(11) . . . . ?
C25A C21A C20A C15A 172.3(6) . . . . ?
C25A C21A C20A C19A -6.0(10) . . . . ?
C21A C22A C3A C10A -179.1(7) . . . . ?
C21A C22A C3A C2A 4.2(9) . . . . ?
C21A C22A C23A C24A 0.0(10) . . . . ?
C21A C20A C19A C18A 178.9(6) . . . . ?
C15A C2A C3A C10A 179.3(6) . . . . ?
C15A C2A C3A C22A -3.4(10) . . . . ?
C15A C2A C1A O1A 5.7(11) . . . . ?
C15A C2A C1A C9A -178.9(6) . . . . ?
C15A C20A C19A C18A 0.5(10) . . . . ?
C2A C15A C20A C21A 5.7(9) . . . . ?
C2A C15A C20A C19A -175.9(6) . . . . ?
C2A C15A C16A C17A 175.7(7) . . . . ?
C2A C1A C9A C10A -4.2(7) . . . . ?
C2A C1A C9A C35A 113.2(6) . . . . ?
C2A C1A C9A C8A -120.3(6) . . . . ?
C37A C38A C41A C42A -152.3(6) . . . . ?
C37A C38A C41A C44A -31.3(9) . . . . ?
C37A C38A C41A C43A 87.9(7) . . . . ?
C37A C38A C39A C40A -0.5(10) . . . . ?
C10B C4B C5B C6B -32.7(11) . . . . ?
C10B C9B C8B C7B -67.0(8) . . . . ?
C3B C2B C1B O1B 175.0(6) . . . . ?
C3B C2B C1B C9B -4.0(7) . . . . ?
C3B C2B C15B C16B 176.8(6) . . . . ?
C3B C2B C15B C20B -1.2(10) . . . . ?
C3B C26B C21B C22B 177.6(5) . . . . ?
C3B C26B C21B C20B -1.8(10) . . . . ?
C3B C26B C25B C24B -177.8(6) . . . . ?
C15B C2B C1B O1B -6.2(11) . . . . ?
C15B C2B C1B C9B 174.8(6) . . . . ?
C15B C2B C3B C26B 8.7(9) . . . . ?
C15B C2B C3B C10B -173.2(6) . . . . ?
C26C C3C C2C C1C -175.4(6) . . . . ?
C26C C3C C2C C15C 2.3(10) . . . . ?
C26C C3C C10C C4C -5.3(12) . . . . ?
C26C C3C C10C C9C 179.6(6) . . . . ?
C26C C25C C24C C23C -2.1(11) . . . . ?
C26C C21C C22C C23C -3.9(11) . . . . ?
C7B C6B C11B C12B 175.1(6) . . . . ?
C7B C6B C11B C13B -64.5(8) . . . . ?
C7B C6B C11B C14B 54.3(8) . . . . ?
C19B C18B C01O C02Y -117.8(7) . . . . ?
C19B C18B C01O C02Z 124.1(7) . . . . ?
C19B C18B C01O C035 4.3(9) . . . . ?
C4A C10A C3A C22A 9.1(12) . . . . ?
C4A C10A C3A C2A -174.1(7) . . . . ?
C4A C10A C9A C35A 62.0(8) . . . . ?
C4A C10A C9A C1A 178.3(6) . . . . ?
C4A C10A C9A C8A -65.2(7) . . . . ?
C5B C4B C10B C9B -11.7(10) . . . . ?
C5B C4B C10B C3B 175.0(6) . . . . ?
C5B C6B C11B C12B -10.8(9) . . . . ?
C5B C6B C11B C13B 109.6(7) . . . . ?
C5B C6B C11B C14B -131.7(7) . . . . ?
C38A C37A C36A C35A 1.5(10) . . . . ?
C41C C38C C37C C36C 175.3(6) . . . . ?
C21B C22B C23B C24B 0.7(10) . . . . ?
C21B C22B C23B C27B -177.4(6) . . . . ?
C21B C26B C3B C2B -6.9(9) . . . . ?
C21B C26B C3B C10B 175.4(6) . . . . ?
C21B C26B C25B C24B -1.4(10) . . . . ?
C37C C38C C41C C42C 4.5(9) . . . . ?
C37C C38C C41C C43C 126.1(7) . . . . ?
C37C C38C C41C C44C -114.7(7) . . . . ?
C3A C10A C4A C5A -172.5(7) . . . . ?
C3A C10A C9A C35A -115.1(6) . . . . ?
C3A C10A C9A C1A 1.1(7) . . . . ?
C3A C10A C9A C8A 117.7(6) . . . . ?
C3A C22A C21A C25A -177.4(6) . . . . ?
C3A C22A C21A C20A -0.1(10) . . . . ?
C3A C22A C23A C24A 177.0(6) . . . . ?
C3A C2A C1A O1A -169.4(6) . . . . ?
C3A C2A C1A C9A 6.0(7) . . . . ?
C4C C10C C9C C1C 179.9(6) . . . . ?
C4C C10C C9C C35C -63.9(8) . . . . ?
C4C C10C C9C C8C 62.8(8) . . . . ?
C35A C40A C39A C38A -0.8(11) . . . . ?
C20A C15A C2A C3A -1.6(10) . . . . ?
C20A C15A C2A C1A -175.9(6) . . . . ?
C20A C15A C16A C17A -2.9(10) . . . . ?
C20A C19A C18A C17A -3.7(10) . . . . ?
C20A C19A C18A C31A 179.2(6) . . . . ?
C7A C8A C9A C10A 60.0(8) . . . . ?
C7A C8A C9A C35A -64.3(8) . . . . ?
C7A C8A C9A C1A 173.1(6) . . . . ?
C7A C6A C5A C4A -2.8(10) . . . . ?
C7A C6A C11A C13A 66.4(8) . . . . ?
C7A C6A C11A C12A -173.6(6) . . . . ?
C7A C6A C11A C14A -52.3(8) . . . . ?
C10C C3C C2C C1C 3.7(8) . . . . ?
C10C C3C C2C C15C -178.6(6) . . . . ?
C10C C3C C26C C25C -4.4(11) . . . . ?
C10C C3C C26C C21C 177.7(7) . . . . ?
C10C C4C C5C C6C -32.1(11) . . . . ?
C41A C38A C39A C40A 177.1(6) . . . . ?
C18B C17B C16B C15B -1.0(11) . . . . ?
C18B C19B C20B C15B 1.6(10) . . . . ?
C18B C19B C20B C21B -179.2(6) . . . . ?
C7C C6C C11C C13C 167.2(6) . . . . ?
C7C C6C C11C C12C 47.5(8) . . . . ?
C7C C6C C11C C14C -71.2(7) . . . . ?
C7C C6C C5C C4C -2.9(10) . . . . ?
C7C C8C C9C C1C -177.0(6) . . . . ?
C7C C8C C9C C35C 62.8(8) . . . . ?
C7C C8C C9C C10C -64.1(8) . . . . ?
C19A C18A C17A C16A 3.6(10) . . . . ?
C19A C18A C31A C34A -178.5(6) . . . . ?
C19A C18A C31A C33A 61.1(8) . . . . ?
C19A C18A C31A C32A -57.7(9) . . . . ?
C8B C9B C10B C4B 70.4(7) . . . . ?
C8B C9B C10B C3B -114.9(6) . . . . ?
C8B C7B C6B C5B 34.6(11) . . . . ?
C8B C7B C6B C11B -151.2(6) . . . . ?
C6C C7C C8C C9C 2.4(11) . . . . ?
C8C C7C C6C C11C -148.5(6) . . . . ?
C8C C7C C6C C5C 36.8(10) . . . . ?
C16B C17B C18B C19B -4.0(10) . . . . ?
C16B C17B C18B C01O 176.1(6) . . . . ?
C16B C15B C20B C19B -6.4(9) . . . . ?
C16B C15B C20B C21B 174.4(6) . . . . ?
C31C C18C C19C C20C 177.2(7) . . . . ?
C31C C18C C17C C16C -176.8(7) . . . . ?
C36A C37A C38A C41A -177.4(6) . . . . ?
C36A C37A C38A C39A 0.2(10) . . . . ?
C36A C35A C40A C39A 2.4(10) . . . . ?
C36A C35A C9A C10A -133.2(6) . . . . ?
C36A C35A C9A C1A 113.3(7) . . . . ?
C36A C35A C9A C8A -9.7(9) . . . . ?
C18A C17A C16A C15A -0.4(11) . . . . ?
C9C C1C C2C C3C -6.4(8) . . . . ?
C9C C1C C2C C15C 175.9(6) . . . . ?
C9C C35C C36C C37C -179.7(6) . . . . ?
C9C C35C C40C C39C 179.8(6) . . . . ?
C36C C35C C9C C1C -89.1(7) . . . . ?
C36C C35C C9C C10C 156.9(6) . . . . ?
C36C C35C C9C C8C 32.6(9) . . . . ?
C36C C35C C40C C39C -5.5(10) . . . . ?
C1A C2A C3A C10A -5.4(7) . . . . ?
C1A C2A C3A C22A 171.8(5) . . . . ?
C37B C34B C35B C36B 172.6(6) . . . . ?
C37B C34B C33B C32B -173.0(7) . . . . ?
C25B C24B C23B C22B -1.1(10) . . . . ?
C25B C24B C23B C27B 177.1(6) . . . . ?
C25B C26B C3B C2B 169.5(6) . . . . ?
C25B C26B C3B C10B -8.2(11) . . . . ?
C25B C26B C21B C22B 1.0(10) . . . . ?
C25B C26B C21B C20B -178.4(6) . . . . ?
C8A C7A C6A C5A -32.6(10) . . . . ?
C8A C7A C6A C11A 153.0(7) . . . . ?
C25C C26C C21C C20C -175.7(6) . . . . ?
C25C C26C C21C C22C 3.3(10) . . . . ?
C40A C35A C36A C37A -2.8(10) . . . . ?
C40A C35A C9A C10A 49.3(8) . . . . ?
C40A C35A C9A C1A -64.2(7) . . . . ?
C40A C35A C9A C8A 172.8(6) . . . . ?
C11C C6C C5C C4C -177.2(6) . . . . ?
C40C C39C C38C C41C -175.2(6) . . . . ?
C40C C39C C38C C37C 1.7(10) . . . . ?
C40C C35C C9C C1C 85.4(7) . . . . ?
C40C C35C C9C C10C -28.6(9) . . . . ?
C40C C35C C9C C8C -152.9(6) . . . . ?
C40C C35C C36C C37C 5.7(10) . . . . ?
C36B C31B C9B C1B -99.9(7) . . . . ?
C36B C31B C9B C10B 147.1(6) . . . . ?
C36B C31B C9B C8B 26.7(9) . . . . ?
C36B C31B C32B C33B -4.3(10) . . . . ?
C20C C15C C16C C17C -0.8(11) . . . . ?
C20C C21C C22C C23C 175.1(6) . . . . ?
C9A C10A C4A C5A 11.2(10) . . . . ?
C9A C10A C3A C22A -174.2(6) . . . . ?
C9A C10A C3A C2A 2.7(7) . . . . ?
C9A C35A C36A C37A 179.7(6) . . . . ?
C9A C35A C40A C39A -179.9(6) . . . . ?
C21C C26C C25C C24C -0.5(10) . . . . ?
C21C C20C C19C C18C -177.3(6) . . . . ?
C27A C26A C25A C21A 175.7(6) . . . . ?
C27A C26A C24A C23A -176.3(6) . . . . ?
C24A C26A C25A C21A -0.2(10) . . . . ?
C24A C26A C27A C29A -176.0(7) . . . . ?
C24A C26A C27A C30A -57.5(9) . . . . ?
C24A C26A C27A C28A 60.7(9) . . . . ?
C6B C7B C8B C9B 4.3(11) . . . . ?
C6A C7A C8A C9A -0.2(11) . . . . ?
C20B C15B C16B C17B 6.2(9) . . . . ?
C20B C19B C18B C17B 3.6(10) . . . . ?
C20B C19B C18B C01O -176.5(6) . . . . ?
C5C C4C C10C C3C -179.7(7) . . . . ?
C5C C4C C10C C9C -5.1(10) . . . . ?
C5C C6C C11C C13C -18.2(9) . . . . ?
C5C C6C C11C C12C -138.0(6) . . . . ?
C5C C6C C11C C14C 103.3(7) . . . . ?
C35B C34B C37B C38B -93.4(8) . . . . ?
C35B C34B C37B C39B 148.3(7) . . . . ?
C35B C34B C37B C40B 25.4(9) . . . . ?
C35B C34B C33B C32B 1.9(11) . . . . ?
C16C C15C C20C C21C 178.0(6) . . . . ?
C16C C15C C20C C19C 1.2(10) . . . . ?
C19C C18C C31C C34C 127.1(7) . . . . ?
C19C C18C C31C C32C -113.7(8) . . . . ?
C19C C18C C31C C33C 4.4(10) . . . . ?
C19C C18C C17C C16C 1.0(11) . . . . ?
C19C C20C C21C C26C 176.5(7) . . . . ?
C19C C20C C21C C22C -2.5(11) . . . . ?
C22C C23C C24C C25C 1.7(11) . . . . ?
C22C C23C C27C C29C -72.2(9) . . . . ?
C22C C23C C27C C30C 166.3(7) . . . . ?
C22C C23C C27C C28C 46.3(10) . . . . ?
C24C C23C C22C C21C 1.3(11) . . . . ?
C24C C23C C27C C29C 107.0(9) . . . . ?
C24C C23C C27C C30C -14.5(11) . . . . ?
C24C C23C C27C C28C -134.6(8) . . . . ?
C5A C6A C11A C13A -107.9(8) . . . . ?
C5A C6A C11A C12A 12.2(10) . . . . ?
C5A C6A C11A C14A 133.5(7) . . . . ?
C32B C31B C9B C1B 79.4(7) . . . . ?
C32B C31B C9B C10B -33.6(9) . . . . ?
C32B C31B C9B C8B -154.0(6) . . . . ?
C32B C31B C36B C35B 3.9(10) . . . . ?
C17A C18A C31A C34A 4.6(10) . . . . ?
C17A C18A C31A C33A -115.9(7) . . . . ?
C17A C18A C31A C32A 125.4(7) . . . . ?
C31A C18A C17A C16A -179.4(7) . . . . ?
C39A C38A C41A C42A 30.2(8) . . . . ?
C39A C38A C41A C44A 151.2(7) . . . . ?
C39A C38A C41A C43A -89.5(8) . . . . ?
C33B C34B C37B C38B 81.2(8) . . . . ?
C33B C34B C37B C39B -37.0(9) . . . . ?
C33B C34B C37B C40B -160.0(7) . . . . ?
C33B C34B C35B C36B -2.3(10) . . . . ?
C17C C18C C31C C34C -55.3(9) . . . . ?
C17C C18C C31C C32C 63.9(8) . . . . ?
C17C C18C C31C C33C -177.9(6) . . . . ?
C17C C18C C19C C20C -0.5(11) . . . . ?
C23A C22A C21A C25A -0.3(10) . . . . ?
C23A C22A C21A C20A 176.9(6) . . . . ?
C23A C22A C3A C10A 4.0(11) . . . . ?
C23A C22A C3A C2A -172.7(6) . . . . ?
C16A C15A C2A C3A 179.8(6) . . . . ?
C16A C15A C2A C1A 5.4(11) . . . . ?
C16A C15A C20A C21A -175.7(6) . . . . ?
C16A C15A C20A C19A 2.8(9) . . . . ?
C11A C6A C5A C4A 171.2(6) . . . . ?
C27C C23C C22C C21C -179.5(6) . . . . ?
C27C C23C C24C C25C -177.4(6) . . . . ?

_olex2_date_sample_data_collection 2024-05-29
_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 1.044
_oxdiff_exptl_absorpt_empirical_full_min 0.952
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/CH2Cl2'
####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2371234'
loop_
_audit_author_name
_audit_author_address
'Bartomiej Pigulski'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H52'
_chemical_formula_sum            'C44 H52'
_chemical_formula_weight         580.85
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.333(2)
_cell_length_b                   14.004(3)
_cell_length_c                   22.087(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.66(3)
_cell_angle_gamma                90
_cell_volume                     3481.7(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29036
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2660
_cell_measurement_theta_min      3.7320
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63206
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.622
_diffrn_reflns_theta_min         3.745
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  50.00   0.50    2.00    --   59.87 -95.00   0.00   52
  2  ω     20.00  52.00   0.50    2.00    --   59.87 -95.00 -60.00   64
  3  ω     21.00  69.00   0.50    2.00    --   59.87 -95.00 120.00   96
  4  ω     11.00  36.00   0.50    2.00    --   59.87 -30.00-120.00   50
  5  ω     62.00 105.00   0.50    2.00    --   59.87  30.00   0.00   86
  6  ω   -106.00 -65.00   0.50    2.00    --  -60.93 -30.00 150.00   82
  7  ω    -94.00 -68.00   0.50    2.00    --  -60.93 -30.00  60.00   52
  8  ω     43.00  71.00   0.50    2.00    --   74.41 -95.00 -30.00   56
  9  ω     50.00  78.00   0.50    2.00    --   74.41 -95.00 150.00   56
 10  ω   -123.00 -76.00   0.50    2.00    --  -74.85 -30.00 120.00   94
 11  ω   -116.00 -74.00   0.50    2.00    --  -74.85-126.00   0.00   84
 12  ω   -120.00 -79.00   0.50    2.00    --  -74.85-126.00-120.00   82
 13  ω   -102.00 -30.00   0.50    2.00    --  -74.85 126.00-180.00  144
 14  ω   -106.00 -29.00   0.50    2.00    --  -74.85 126.00   0.00  154
 15  ω   -113.00 -36.00   0.50    2.00    --  -74.90   0.00   0.00  154
 16  ω     39.00  64.00   0.50    2.00    --   79.13 -95.00-180.00   50
 17  ω     98.00 124.00   0.50    2.00    --   79.13  30.00  30.00   52
 18  ω     41.00  67.00   0.50    2.00    --   79.13 -95.00-120.00   52
 19  ω     81.00 106.00   0.50    2.00    --   79.13  30.00   0.00   50
 20  ω     39.00  64.00   0.50    2.00    --   79.13 -95.00 -60.00   50
 21  ω   -109.00 -79.00   0.50    2.00    --  -79.25 123.00-166.36   60
 22  ω    -80.00 -55.00   0.50    2.00    --  -79.25-154.00  68.98   50
 23  ω     49.00  75.00   0.50    2.00    --   82.00 -97.00  71.29   52
 24  ω     43.00  90.00   0.50    2.00    --   83.00 -97.00  97.34   94
 25  ω     43.00 122.00   0.50    2.00    --   83.00  -2.00  44.20  158
 26  ω     80.00 112.00   0.50    2.00    --   83.00-130.00 176.53   64
 27  ω     54.00 107.00   0.50    2.00    --   83.00-115.00  19.60  106
 28  ω     55.00  98.00   0.50    2.00    --   83.00  17.00  48.87   86
 29  ω     81.00 107.00   0.50    2.00    --   83.00  21.00 107.56   52
 30  ω     41.00  76.00   0.50    2.00    --   83.00-130.00 176.53   70
 31  ω     43.00  69.00   0.50    2.00    --   83.00-101.00-161.20   52
 32  ω     56.00  87.00   0.50    2.00    --   83.00 -86.00-100.66   62
 33  ω     79.00 116.00   0.50    2.00    --   83.00-130.00  84.54   74
 34  ω     40.00  66.00   0.50    2.00    --   83.00-115.00 -75.43   52
 35  ω     94.00 124.00   0.50    2.00    --   83.00-143.00-102.19   60
 36  ω     74.00 113.00   0.50    2.00    --   83.00  23.00 -75.42   78
 37  ω     41.00  83.00   0.50    2.00    --   83.00-143.00-102.19   84
 38  ω     66.00 118.00   0.50    2.00    --   83.00  19.00-124.80  104
 39  ω     46.00  71.00   0.50    2.00    --   83.00 -82.00-116.44   50
 40  ω     37.00  93.00   0.50    2.00    --   83.00-124.00  55.37  112
 41  ω     71.00 113.00   0.50    2.00    --   83.00  20.00 148.43   84
 42  ω     38.00  70.00   0.50    2.00    --   83.00-130.00  84.54   64
 43  ω     43.00 109.00   0.50    2.00    --   83.00-116.00-174.65  132
 44  ω     44.00  69.00   0.50    2.00    --   83.00 -62.00 124.77   50
 45  ω     47.00  82.00   0.50    2.00    --   83.00 -77.00-166.67   70
 46  ω     45.00 124.00   0.50    2.00    --   83.00   3.00 130.92  158
 47  ω     52.00 106.00   0.50    2.00    --   83.00-117.00   2.52  108
 48  ω     38.00  63.00   0.50    2.00    --   83.00 -54.00  69.55   50
 49  ω     65.00 118.00   0.50    2.00    --   83.00  22.00 -22.76  106
 50  ω     56.00  91.00   0.50    2.00    --   83.00-131.00 163.95   70
 51  ω     41.00  68.00   0.50    2.00    --   83.00 -57.00 -88.01   54
 52  ω     56.00  92.00   0.50    2.00    --   83.00-102.00 -43.70   72
 53  ω     82.00 109.00   0.50    2.00    --   83.00-115.00 -75.43   54
 54  ω     79.00 109.00   0.50    2.00    --   83.00-115.00 103.12   60
 55  ω     60.00  85.00   0.50    2.00    --   83.00-108.00-169.79   50
 56  ω     82.00 123.00   0.50    2.00    --   83.00  22.00-110.23   82
 57  ω     39.00  64.00   0.50    2.00    --   83.00-115.00 103.12   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1001667000
_diffrn_orient_matrix_UB_12      -0.0243629000
_diffrn_orient_matrix_UB_13      -0.0509287000
_diffrn_orient_matrix_UB_21      0.0286749000
_diffrn_orient_matrix_UB_22      0.1070839000
_diffrn_orient_matrix_UB_23      -0.0084462000
_diffrn_orient_matrix_UB_31      0.0887879000
_diffrn_orient_matrix_UB_32      -0.0069706000
_diffrn_orient_matrix_UB_33      0.0475641000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6176
_reflns_number_total             7210
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.031
_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)+(0.0534P)²+1.1266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C30(H30), C29(H29), C10(H10), C17(H17), C19(H19), C6(H6), C36(H36),
 C9(H9), C40(H40), C20(H20), C37(H37), C27(H27), C39(H39), C16(H16), C7(H7)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C33(H33A,H33B,H33C), C12(H12A,H12B,H12C), C43(H43A,H43B,
 H43C), C14(H14A,H14B,H14C), C34(H34A,H34B,H34C), C44(H44A,H44B,H44C), C24(H24A,
 H24B,H24C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C15 C 0.29610(10) 0.63025(8) 0.20503(5) 0.0218(2) Uani 1 1 d . . . . .
C3 C 0.28899(10) 0.52584(8) 0.21442(5) 0.0219(2) Uani 1 1 d . . . . .
C35 C 0.23476(10) 0.30055(8) 0.29984(5) 0.0228(2) Uani 1 1 d . . . . .
C2 C 0.24399(10) 0.47837(8) 0.26353(5) 0.0220(2) Uani 1 1 d . . . . .
C8 C 0.44195(10) 0.30977(8) 0.08628(5) 0.0225(2) Uani 1 1 d . . . . .
C38 C 0.17355(10) 0.13578(8) 0.36484(5) 0.0238(2) Uani 1 1 d . . . . .
C26 C 0.09723(10) 0.59759(9) 0.29209(5) 0.0253(2) Uani 1 1 d . . . . .
H26 H 0.078139 0.611254 0.249964 0.030 Uiso 1 1 calc R U . . .
C4 C 0.33696(10) 0.45647(8) 0.17781(5) 0.0214(2) Uani 1 1 d . . . . .
C13 C 0.54509(12) 0.32194(9) -0.01130(6) 0.0302(3) Uani 1 1 d . . . . .
H13A H 0.611374 0.357550 0.010473 0.045 Uiso 1 1 calc R U . . .
H13B H 0.484631 0.366819 -0.029364 0.045 Uiso 1 1 calc R U . . .
H13C H 0.574119 0.283547 -0.043588 0.045 Uiso 1 1 calc R U . . .
C30 C 0.20400(10) 0.50684(8) 0.37217(5) 0.0237(2) Uani 1 1 d . . . . .
H30 H 0.258333 0.457546 0.385713 0.028 Uiso 1 1 calc R U . . .
C29 C 0.14787(10) 0.55830(8) 0.41437(5) 0.0239(2) Uani 1 1 d . . . . .
H29 H 0.165481 0.543683 0.456454 0.029 Uiso 1 1 calc R U . . .
C33 C -0.08161(11) 0.76019(10) 0.41650(6) 0.0335(3) Uani 1 1 d . . . . .
H33A H -0.146507 0.724374 0.393687 0.050 Uiso 1 1 calc R U . . .
H33B H -0.045993 0.803348 0.388783 0.050 Uiso 1 1 calc R U . . .
H33C H -0.112788 0.797488 0.448661 0.050 Uiso 1 1 calc R U . . .
C10 C 0.39646(10) 0.47350(8) 0.12732(5) 0.0233(2) Uani 1 1 d . . . . .
H10 H 0.406621 0.539061 0.118154 0.028 Uiso 1 1 calc R U . . .
C11 C 0.49059(10) 0.25608(8) 0.03342(5) 0.0247(2) Uani 1 1 d . . . . .
C17 C 0.26615(11) 0.76891(8) 0.13972(5) 0.0259(2) Uani 1 1 d . . . . .
H17 H 0.237175 0.795032 0.101153 0.031 Uiso 1 1 calc R U . . .
C19 C 0.35571(10) 0.78857(8) 0.24167(5) 0.0238(2) Uani 1 1 d . . . . .
H19 H 0.389989 0.827916 0.274078 0.029 Uiso 1 1 calc R U . . .
C1 C 0.26627(10) 0.37874(8) 0.25962(5) 0.0224(2) Uani 1 1 d . . . . .
C28 C 0.06637(10) 0.63084(8) 0.39691(5) 0.0228(2) Uani 1 1 d . . . . .
C6 C 0.34681(10) 0.27419(8) 0.18264(5) 0.0224(2) Uani 1 1 d . . . . .
H6 H 0.327144 0.220839 0.206071 0.027 Uiso 1 1 calc R U . . .
C36 C 0.32033(10) 0.23256(8) 0.32110(5) 0.0240(2) Uani 1 1 d . . . . .
H36 H 0.400630 0.241786 0.314003 0.029 Uiso 1 1 calc R U . . .
C18 C 0.31694(10) 0.82987(8) 0.18533(5) 0.0223(2) Uani 1 1 d . . . . .
C5 C 0.32097(10) 0.36264(8) 0.20639(5) 0.0215(2) Uani 1 1 d . . . . .
C9 C 0.44381(10) 0.40979(8) 0.08781(5) 0.0242(2) Uani 1 1 d . . . . .
H9 H 0.483624 0.438976 0.057082 0.029 Uiso 1 1 calc R U . . .
C40 C 0.11946(11) 0.28678(8) 0.31431(5) 0.0251(2) Uani 1 1 d . . . . .
H40 H 0.060133 0.333056 0.302128 0.030 Uiso 1 1 calc R U . . .
C20 C 0.34511(10) 0.69088(8) 0.25126(5) 0.0239(2) Uani 1 1 d . . . . .
H20 H 0.371891 0.664973 0.290187 0.029 Uiso 1 1 calc R U . . .
C37 C 0.28986(10) 0.15208(8) 0.35229(5) 0.0247(2) Uani 1 1 d . . . . .
H37 H 0.349711 0.106743 0.365513 0.030 Uiso 1 1 calc R U . . .
C25 C 0.18114(10) 0.52705(8) 0.30987(5) 0.0224(2) Uani 1 1 d . . . . .
C27 C 0.04109(10) 0.64819(8) 0.33450(5) 0.0251(2) Uani 1 1 d . . . . .
H27 H -0.015746 0.695626 0.320815 0.030 Uiso 1 1 calc R U . . .
C12 C 0.58755(11) 0.18541(9) 0.05932(6) 0.0307(3) Uani 1 1 d . . . . .
H12A H 0.553263 0.138522 0.085196 0.046 Uiso 1 1 calc R U . . .
H12B H 0.651490 0.220290 0.083558 0.046 Uiso 1 1 calc R U . . .
H12C H 0.619640 0.152409 0.025680 0.046 Uiso 1 1 calc R U . . .
C41 C 0.14321(11) 0.04211(8) 0.39567(5) 0.0265(2) Uani 1 1 d . . . . .
C31 C 0.01256(11) 0.69064(9) 0.44513(5) 0.0265(2) Uani 1 1 d . . . . .
C39 C 0.08983(10) 0.20612(8) 0.34639(5) 0.0250(2) Uani 1 1 d . . . . .
H39 H 0.010696 0.198911 0.355924 0.030 Uiso 1 1 calc R U . . .
C16 C 0.25651(10) 0.67161(8) 0.14873(5) 0.0246(2) Uani 1 1 d . . . . .
H16 H 0.222526 0.632350 0.116201 0.029 Uiso 1 1 calc R U . . .
C7 C 0.39690(10) 0.25169(8) 0.13000(5) 0.0232(2) Uani 1 1 d . . . . .
H7 H 0.401509 0.185163 0.122185 0.028 Uiso 1 1 calc R U . . .
C43 C 0.21808(12) 0.03328(10) 0.45793(6) 0.0340(3) Uani 1 1 d . . . . .
H43A H 0.302555 0.032108 0.452242 0.051 Uiso 1 1 calc R U . . .
H43B H 0.197239 -0.025907 0.477849 0.051 Uiso 1 1 calc R U . . .
H43C H 0.202267 0.087992 0.483450 0.051 Uiso 1 1 calc R U . . .
C21 C 0.32865(11) 0.93654(8) 0.17151(5) 0.0267(2) Uani 1 1 d . . . . .
C14 C 0.38793(11) 0.20079(9) -0.00277(6) 0.0297(3) Uani 1 1 d . . . . .
H14A H 0.418260 0.165301 -0.035942 0.045 Uiso 1 1 calc R U . . .
H14B H 0.326761 0.245880 -0.019821 0.045 Uiso 1 1 calc R U . . .
H14C H 0.353496 0.156054 0.024439 0.045 Uiso 1 1 calc R U . . .
C34 C -0.04497(13) 0.62663(10) 0.48959(7) 0.0388(3) Uani 1 1 d . . . . .
H34A H 0.015547 0.584990 0.511090 0.058 Uiso 1 1 calc R U . . .
H34B H -0.106831 0.587490 0.466964 0.058 Uiso 1 1 calc R U . . .
H34C H -0.080458 0.666416 0.519180 0.058 Uiso 1 1 calc R U . . .
C44 C 0.01237(12) 0.03579(9) 0.40547(6) 0.0332(3) Uani 1 1 d . . . . .
H44A H -0.008241 0.089942 0.430317 0.050 Uiso 1 1 calc R U . . .
H44B H -0.001921 -0.024027 0.426463 0.050 Uiso 1 1 calc R U . . .
H44C H -0.036761 0.037416 0.365935 0.050 Uiso 1 1 calc R U . . .
C24 C 0.39981(13) 0.99012(9) 0.22315(6) 0.0350(3) Uani 1 1 d . . . . .
H24A H 0.408078 1.057067 0.211431 0.052 Uiso 1 1 calc R U . . .
H24B H 0.478725 0.961170 0.231655 0.052 Uiso 1 1 calc R U . . .
H24C H 0.358620 0.986729 0.259729 0.052 Uiso 1 1 calc R U . . .
C32 C 0.11259(12) 0.74807(10) 0.48092(6) 0.0338(3) Uani 1 1 d . . . . .
H32A H 0.080558 0.784223 0.513322 0.051 Uiso 1 1 calc R U . . .
H32B H 0.146751 0.792358 0.453346 0.051 Uiso 1 1 calc R U . . .
H32C H 0.174410 0.704336 0.498997 0.051 Uiso 1 1 calc R U . . .
C42 C 0.17163(14) -0.04197(9) 0.35500(7) 0.0386(3) Uani 1 1 d . . . . .
H42A H 0.126690 -0.034938 0.314584 0.058 Uiso 1 1 calc R U . . .
H42B H 0.149442 -0.102037 0.373432 0.058 Uiso 1 1 calc R U . . .
H42C H 0.256870 -0.042507 0.351055 0.058 Uiso 1 1 calc R U . . .
C22 C 0.20478(14) 0.98091(10) 0.16023(9) 0.0506(4) Uani 1 1 d . . . . .
H22A H 0.164115 0.973509 0.196757 0.076 Uiso 1 1 calc R U . . .
H22B H 0.158964 0.948714 0.125770 0.076 Uiso 1 1 calc R U . . .
H22C H 0.211858 1.048952 0.150918 0.076 Uiso 1 1 calc R U . . .
C23 C 0.3925(2) 0.94788(11) 0.11455(7) 0.0578(5) Uani 1 1 d . . . . .
H23A H 0.400567 1.015904 0.105457 0.087 Uiso 1 1 calc R U . . .
H23B H 0.346380 0.916262 0.079964 0.087 Uiso 1 1 calc R U . . .
H23C H 0.471515 0.918726 0.121765 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C15 C3 1.4802(15) . ?
C15 C20 1.3931(16) . ?
C15 C16 1.3977(16) . ?
C3 C2 1.4167(16) . ?
C3 C4 1.4125(16) . ?
C35 C1 1.4796(16) . ?
C35 C36 1.4007(16) . ?
C35 C40 1.3941(17) . ?
C2 C1 1.4223(16) . ?
C2 C25 1.4795(16) . ?
C8 C11 1.5432(16) . ?
C8 C9 1.4011(16) . ?
C8 C7 1.4033(16) . ?
C38 C37 1.3968(17) . ?
C38 C41 1.5353(16) . ?
C38 C39 1.3954(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.3956(16) . ?
C26 C27 1.3865(16) . ?
C4 C10 1.3891(16) . ?
C4 C5 1.4781(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.5326(16) . ?
C30 H30 0.9500 . ?
C30 C29 1.3895(16) . ?
C30 C25 1.3992(16) . ?
C29 H29 0.9500 . ?
C29 C28 1.3968(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.5267(17) . ?
C10 H10 0.9500 . ?
C10 C9 1.3978(16) . ?
C11 C12 1.5390(17) . ?
C11 C14 1.5416(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3929(16) . ?
C17 C16 1.3832(17) . ?
C19 H19 0.9500 . ?
C19 C18 1.3960(16) . ?
C19 C20 1.3917(16) . ?
C1 C5 1.4093(16) . ?
C28 C27 1.3963(16) . ?
C28 C31 1.5356(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.3896(16) . ?
C6 C7 1.3880(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.3853(16) . ?
C18 C21 1.5336(16) . ?
C9 H9 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.3950(16) . ?
C20 H20 0.9500 . ?
C37 H37 0.9500 . ?
C27 H27 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C41 C43 1.5348(18) . ?
C41 C44 1.5256(17) . ?
C41 C42 1.5376(17) . ?
C31 C34 1.5301(18) . ?
C31 C32 1.5327(18) . ?
C39 H39 0.9500 . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C21 C24 1.5169(18) . ?
C21 C22 1.5290(19) . ?
C21 C23 1.5307(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 C15 C3 121.53(10) . . ?
C20 C15 C16 117.33(10) . . ?
C16 C15 C3 121.12(10) . . ?
C2 C3 C15 126.95(10) . . ?
C4 C3 C15 124.63(10) . . ?
C4 C3 C2 108.19(10) . . ?
C36 C35 C1 119.89(10) . . ?
C40 C35 C1 122.54(11) . . ?
C40 C35 C36 117.39(10) . . ?
C3 C2 C1 109.37(10) . . ?
C3 C2 C25 123.95(10) . . ?
C1 C2 C25 126.66(10) . . ?
C9 C8 C11 119.98(10) . . ?
C9 C8 C7 124.64(10) . . ?
C7 C8 C11 115.38(10) . . ?
C37 C38 C41 119.52(10) . . ?
C39 C38 C37 116.88(10) . . ?
C39 C38 C41 123.57(10) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C27 C26 C25 121.51(11) . . ?
C3 C4 C5 107.00(10) . . ?
C10 C4 C3 126.61(11) . . ?
C10 C4 C5 126.20(10) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C25 120.53(11) . . ?
C25 C30 H30 119.7 . . ?
C30 C29 H29 118.9 . . ?
C30 C29 C28 122.10(11) . . ?
C28 C29 H29 118.9 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C4 C10 H10 114.8 . . ?
C4 C10 C9 130.45(11) . . ?
C9 C10 H10 114.8 . . ?
C13 C11 C8 113.60(10) . . ?
C13 C11 C12 107.62(10) . . ?
C13 C11 C14 107.72(10) . . ?
C12 C11 C8 109.54(10) . . ?
C12 C11 C14 109.46(10) . . ?
C14 C11 C8 108.83(9) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.18(11) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C20 C19 C18 121.27(11) . . ?
C2 C1 C35 129.25(10) . . ?
C5 C1 C35 122.86(10) . . ?
C5 C1 C2 107.81(10) . . ?
C29 C28 C31 120.54(10) . . ?
C27 C28 C29 116.91(10) . . ?
C27 C28 C31 122.50(10) . . ?
C5 C6 H6 115.0 . . ?
C7 C6 H6 115.0 . . ?
C7 C6 C5 130.04(11) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.12(11) . . ?
C37 C36 H36 119.4 . . ?
C17 C18 C19 116.85(11) . . ?
C17 C18 C21 119.41(10) . . ?
C19 C18 C21 123.74(10) . . ?
C1 C5 C4 107.56(10) . . ?
C6 C5 C4 126.12(10) . . ?
C6 C5 C1 126.15(10) . . ?
C8 C9 H9 114.8 . . ?
C10 C9 C8 130.35(11) . . ?
C10 C9 H9 114.8 . . ?
C35 C40 H40 119.5 . . ?
C35 C40 C39 121.04(11) . . ?
C39 C40 H40 119.5 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.44(11) . . ?
C19 C20 H20 119.3 . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.80(11) . . ?
C36 C37 H37 119.1 . . ?
C26 C25 C2 119.90(10) . . ?
C26 C25 C30 117.53(10) . . ?
C30 C25 C2 122.55(10) . . ?
C26 C27 C28 121.36(11) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 C41 C42 108.79(10) . . ?
C43 C41 C38 109.71(10) . . ?
C43 C41 C42 109.28(11) . . ?
C44 C41 C38 112.57(10) . . ?
C44 C41 C43 108.28(10) . . ?
C44 C41 C42 108.15(11) . . ?
C33 C31 C28 112.05(10) . . ?
C33 C31 C34 108.07(11) . . ?
C33 C31 C32 108.58(11) . . ?
C34 C31 C28 111.01(10) . . ?
C34 C31 C32 108.72(11) . . ?
C32 C31 C28 108.33(10) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.62(11) . . ?
C40 C39 H39 119.2 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.90(11) . . ?
C17 C16 H16 119.5 . . ?
C8 C7 H7 114.3 . . ?
C6 C7 C8 131.42(11) . . ?
C6 C7 H7 114.3 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C24 C21 C18 112.51(10) . . ?
C24 C21 C22 108.64(11) . . ?
C24 C21 C23 107.81(12) . . ?
C22 C21 C18 109.23(10) . . ?
C22 C21 C23 109.67(13) . . ?
C23 C21 C18 108.95(10) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C15 C3 C2 C1 -172.89(11) . . . . ?
C15 C3 C2 C25 8.63(18) . . . . ?
C15 C3 C4 C10 -0.87(19) . . . . ?
C15 C3 C4 C5 174.42(10) . . . . ?
C3 C15 C20 C19 177.60(11) . . . . ?
C3 C15 C16 C17 -178.32(11) . . . . ?
C3 C2 C1 C35 -179.17(11) . . . . ?
C3 C2 C1 C5 -2.50(13) . . . . ?
C3 C2 C25 C26 42.29(16) . . . . ?
C3 C2 C25 C30 -136.28(12) . . . . ?
C3 C4 C10 C9 -178.15(12) . . . . ?
C3 C4 C5 C1 -1.11(12) . . . . ?
C3 C4 C5 C6 174.41(11) . . . . ?
C35 C1 C5 C4 179.12(10) . . . . ?
C35 C1 C5 C6 3.60(18) . . . . ?
C35 C36 C37 C38 -1.07(17) . . . . ?
C35 C40 C39 C38 -0.54(18) . . . . ?
C2 C3 C4 C10 -175.70(11) . . . . ?
C2 C3 C4 C5 -0.41(12) . . . . ?
C2 C1 C5 C4 2.19(13) . . . . ?
C2 C1 C5 C6 -173.33(11) . . . . ?
C4 C3 C2 C1 1.79(13) . . . . ?
C4 C3 C2 C25 -176.69(10) . . . . ?
C4 C10 C9 C8 2.3(2) . . . . ?
C30 C29 C28 C27 1.55(17) . . . . ?
C30 C29 C28 C31 -175.84(10) . . . . ?
C29 C30 C25 C2 176.19(10) . . . . ?
C29 C30 C25 C26 -2.42(17) . . . . ?
C29 C28 C27 C26 -1.94(17) . . . . ?
C29 C28 C31 C33 -175.31(11) . . . . ?
C29 C28 C31 C34 -54.38(15) . . . . ?
C29 C28 C31 C32 64.93(14) . . . . ?
C10 C4 C5 C1 174.20(11) . . . . ?
C10 C4 C5 C6 -10.28(19) . . . . ?
C11 C8 C9 C10 173.86(11) . . . . ?
C11 C8 C7 C6 -179.89(12) . . . . ?
C17 C18 C21 C24 -172.55(11) . . . . ?
C17 C18 C21 C22 66.72(15) . . . . ?
C17 C18 C21 C23 -53.06(16) . . . . ?
C19 C18 C21 C24 6.77(16) . . . . ?
C19 C18 C21 C22 -113.96(14) . . . . ?
C19 C18 C21 C23 126.26(14) . . . . ?
C1 C35 C36 C37 -171.74(10) . . . . ?
C1 C35 C40 C39 172.40(11) . . . . ?
C1 C2 C25 C26 -135.93(12) . . . . ?
C1 C2 C25 C30 45.50(17) . . . . ?
C36 C35 C1 C2 -132.33(13) . . . . ?
C36 C35 C1 C5 51.45(16) . . . . ?
C36 C35 C40 C39 -2.77(17) . . . . ?
C18 C17 C16 C15 1.09(18) . . . . ?
C18 C19 C20 C15 0.38(18) . . . . ?
C5 C4 C10 C9 7.4(2) . . . . ?
C5 C6 C7 C8 3.5(2) . . . . ?
C9 C8 C11 C13 3.82(15) . . . . ?
C9 C8 C11 C12 124.19(12) . . . . ?
C9 C8 C11 C14 -116.18(12) . . . . ?
C9 C8 C7 C6 -0.5(2) . . . . ?
C40 C35 C1 C2 52.63(17) . . . . ?
C40 C35 C1 C5 -123.60(13) . . . . ?
C40 C35 C36 C37 3.56(17) . . . . ?
C20 C15 C3 C2 49.64(17) . . . . ?
C20 C15 C3 C4 -124.22(12) . . . . ?
C20 C15 C16 C17 0.07(17) . . . . ?
C20 C19 C18 C17 0.73(17) . . . . ?
C20 C19 C18 C21 -178.60(11) . . . . ?
C37 C38 C41 C43 59.83(14) . . . . ?
C37 C38 C41 C44 -179.52(11) . . . . ?
C37 C38 C41 C42 -59.67(15) . . . . ?
C37 C38 C39 C40 3.03(17) . . . . ?
C25 C2 C1 C35 -0.74(19) . . . . ?
C25 C2 C1 C5 175.93(10) . . . . ?
C25 C26 C27 C28 0.16(18) . . . . ?
C25 C30 C29 C28 0.64(18) . . . . ?
C27 C26 C25 C2 -176.61(11) . . . . ?
C27 C26 C25 C30 2.04(17) . . . . ?
C27 C28 C31 C33 7.45(16) . . . . ?
C27 C28 C31 C34 128.38(12) . . . . ?
C27 C28 C31 C32 -112.31(13) . . . . ?
C41 C38 C37 C36 175.82(10) . . . . ?
C41 C38 C39 C40 -174.94(11) . . . . ?
C31 C28 C27 C26 175.39(11) . . . . ?
C39 C38 C37 C36 -2.24(17) . . . . ?
C39 C38 C41 C43 -122.25(12) . . . . ?
C39 C38 C41 C44 -1.60(16) . . . . ?
C39 C38 C41 C42 118.25(13) . . . . ?
C16 C15 C3 C2 -132.04(12) . . . . ?
C16 C15 C3 C4 54.11(16) . . . . ?
C16 C15 C20 C19 -0.79(17) . . . . ?
C16 C17 C18 C19 -1.46(17) . . . . ?
C16 C17 C18 C21 177.90(11) . . . . ?
C7 C8 C11 C13 -176.80(10) . . . . ?
C7 C8 C11 C12 -56.43(13) . . . . ?
C7 C8 C11 C14 63.20(13) . . . . ?
C7 C8 C9 C10 -5.5(2) . . . . ?
C7 C6 C5 C4 3.2(2) . . . . ?
C7 C6 C5 C1 177.89(12) . . . . ?

_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 1.106
_oxdiff_exptl_absorpt_empirical_full_min 0.912
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# 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_4e
_database_code_depnum_ccdc_archive 'CCDC 2371235'
loop_
_audit_author_name
_audit_author_address
'Bartomiej Pigulski'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H58, 1.5(C6 H4 Cl2)'
_chemical_formula_sum            'C73 H64 Cl3'
_chemical_formula_weight         1047.59
_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'
Cl Cl 0.3639 0.7018 '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                   10.287(2)
_cell_length_b                   15.743(3)
_cell_length_c                   18.493(4)
_cell_angle_alpha                112.04(3)
_cell_angle_beta                 98.31(3)
_cell_angle_gamma                90.23(3)
_cell_volume                     2741.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44597
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2130
_cell_measurement_theta_min      2.5970
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68595
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.843
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 104.00   0.50    0.10    --   75.82-126.00  60.00   52
  2  ω     41.00  90.00   0.50    0.10    --   62.47-126.00  30.00   98
  3  ω     20.00  48.00   0.50    0.10    --   62.47-126.00 -60.00   56
  4  ω     39.00 106.00   0.50    0.10    --   80.75-121.00 -65.36  134
  5  ω     76.00 105.00   0.50    0.10    --   80.75-120.00-101.52   58
  6  ω     45.00  71.00   0.50    0.10    --   80.75-126.00-163.08   52
  7  ω     84.00 109.00   0.50    0.10    --   80.75-126.00-163.08   50
  8  ω     43.00  72.00   0.50    0.10    --   80.75-113.00-110.86   58
  9  ω     62.00 101.00   0.50    0.10    --   80.75-118.00  10.83   78
 10  ω     45.00  98.00   0.50    0.10    --   80.75-114.00  82.56  106
 11  ω     41.00  66.00   0.50    0.10    --   76.76-106.00  93.00   50
 12  ω     40.00  65.00   0.50    0.10    --   75.82-106.00  93.00   50
 13  ω     26.00  67.00   0.50    0.10    --   62.47 -95.00 120.00   82
 14  ω     43.00 100.00   0.50    0.10    --   80.75-124.00 153.88  114
 15  ω     24.00  55.00   0.50    0.10    --   62.47-106.00  93.00   62
 16  ω     26.00  61.00   0.50    0.10    --   62.47 -95.00  60.00   70
 17  ω     27.00  55.00   0.50    0.10    --   62.47 -95.00   0.00   56
 18  ω     25.00  58.00   0.50    0.10    --   62.47 -95.00 -60.00   66
 19  ω     32.00  59.00   0.50    0.10    --   62.47 -95.00-180.00   54
 20  ω     25.00  71.00   0.50    0.10    --   62.47 -95.00-150.00   92
 21  ω     47.00  72.00   0.50    0.10    --   80.75 -68.00 -18.98   50
 22  ω     44.00  71.00   0.50    0.10    --   80.75 -63.00 119.44   54
 23  ω     38.00  63.00   0.50    0.10    --   80.75 -55.00  14.69   50
 24  ω     82.00 114.00   0.50    0.10    --   80.75  -1.00 -64.98   64
 25  ω     66.00 117.00   0.50    0.10    --   80.75  21.00-149.36  102
 26  ω     54.00  92.00   0.50    0.10    --   80.75  12.00-133.19   76
 27  ω     56.00 102.00   0.50    0.10    --   80.75  19.00  47.10   92
 28  ω     94.00 119.00   0.50    0.10    --   80.75  19.00  78.84   50
 29  ω     37.00  88.00   0.50    0.10    --   62.47  15.00  90.00  102
 30  ω     56.00 124.00   0.50    0.10    --   80.75  11.00 149.14  136
 31  ω     49.00 101.00   0.50    0.10    --   80.75   5.00  83.69  104
 32  ω     25.00  95.00   0.50    0.10    --   62.47   0.00  30.00  140
 33  ω     87.00 112.00   0.50    0.10    --   80.75   4.00   7.89   50
 34  ω     47.00  73.00   0.50    0.10    --   80.75   4.00   7.89   52
 35  ω     88.00 120.00   0.50    0.10    --   80.75   7.00-111.52   64
 36  ω   -120.00 -80.00   0.50    0.10    --  -79.25 146.00 -38.74   80
 37  ω   -116.00 -88.00   0.50    0.10    --  -79.25 139.00-116.24   56
 38  ω   -101.00 -75.00   0.50    0.10    --  -79.25 137.00-138.50   52
 39  ω    -80.00 -51.00   0.50    0.10    --  -79.25 139.00-116.24   58
 40  ω   -115.00 -50.00   0.50    0.10    --  -79.25 138.00 -44.28  130
 41  ω   -114.00 -66.00   0.50    0.10    --  -79.25 136.00  11.96   96
 42  ω   -114.00 -89.00   0.50    0.10    --  -79.25 143.00  65.86   50
 43  ω   -114.00 -88.00   0.50    0.10    --  -79.25 136.00 116.80   52
 44  ω   -114.00 -89.00   0.50    0.10    --  -79.25 136.00 150.70   50
 45  ω   -114.00 -88.00   0.50    0.10    --  -79.25 136.00 179.88   52
 46  ω    -72.00 -46.00   0.50    0.10    --  -79.25 136.00 150.70   52
 47  ω   -102.00 -75.00   0.50    0.10    --  -74.78 126.00  90.00   54
 48  ω   -110.00 -85.00   0.50    0.10    --  -79.25 130.00  53.21   50
 49  ω    -58.00 -33.00   0.50    0.10    --  -74.78 126.00  90.00   50
 50  ω    -91.00 -65.00   0.50    0.10    --  -79.25 131.00  30.29   52
 51  ω   -113.00 -87.00   0.50    0.10    --  -79.25 135.00 -72.87   52
 52  ω   -103.00 -77.00   0.50    0.10    --  -74.78 126.00 -90.00   52
 53  ω    -76.00 -50.00   0.50    0.10    --  -79.25 117.00 -99.82   52
 54  ω    -60.00 -32.00   0.50    0.10    --  -74.78 126.00 -90.00   56
 55  ω    -80.00 -45.00   0.50    0.10    --  -79.25 113.00-114.89   70
 56  ω    -95.00 -69.00   0.50    0.10    --  -79.25 117.00 -34.68   52
 57  ω    -80.00 -55.00   0.50    0.10    --  -79.25 123.00  14.23   50
 58  ω    -98.00 -45.00   0.50    0.10    --  -79.25 122.00 144.53  106
 59  ω    -96.00 -70.00   0.50    0.10    --  -79.25 114.00  88.98   52
 60  ω    -87.00 -56.00   0.50    0.10    --  -79.25 102.00  14.71   62
 61  ω    -55.00 -26.00   0.50    0.10    --  -63.45 106.00-167.00   58
 62  ω    -87.00 -43.00   0.50    0.10    --  -74.78 106.00-167.00   88
 63  ω    -89.00 -64.00   0.50    0.10    --  -76.84 106.00-167.00   50
 64  ω    -81.00 -49.00   0.50    0.10    --  -79.25  97.00 -65.31   64
 65  ω    -77.00 -51.00   0.50    0.10    --  -79.25  97.00 161.89   52
 66  ω    -81.00 -53.00   0.50    0.10    --  -79.25  87.00 108.34   56
 67  ω    -69.00 -44.00   0.50    0.10    --  -79.25  76.00  -4.36   50
 68  ω    -63.00 -38.00   0.50    0.10    --  -79.25  58.00 -60.89   50
 69  ω    -70.00 -45.00   0.50    0.10    --  -79.25  63.00 -99.09   50
 70  ω    -64.00 -39.00   0.50    0.10    --  -79.25  58.00 -36.12   50
 71  ω    -95.00 -68.00   0.50    0.10    --  -63.45   0.00-180.00   54
 72  ω    -63.00 -32.00   0.50    0.10    --  -63.45   0.00-180.00   62
 73  ω    -67.00 -40.00   0.50    0.10    --  -79.25  66.00  97.22   54
 74  ω    -69.00 -44.00   0.50    0.10    --  -79.25  74.00 174.84   50
 75  ω    -62.00 -37.00   0.50    0.10    --  -79.25  56.00 171.43   50
 76  ω   -110.00 -37.00   0.50    0.10    --  -74.78   0.00 120.00  146
 77  ω    -99.00 -43.00   0.50    0.10    --  -74.78 -15.00  60.00  112
 78  ω   -124.00 -92.00   0.50    0.10    --  -79.25 -38.00  45.29   64
 79  ω   -126.00 -99.00   0.50    0.10    --  -79.25 -35.00 100.23   54
 80  ω   -115.00 -90.00   0.50    0.10    --  -79.25 -33.00  75.53   50
 81  ω   -116.00 -88.00   0.50    0.10    --  -79.25 -67.00 -32.25   56
 82  ω   -119.00 -88.00   0.50    0.10    --  -79.25 -62.00 -94.32   62
 83  ω   -125.00 -99.00   0.50    0.10    --  -79.25 -29.00 -98.34   52
 84  ω   -119.00 -94.00   0.50    0.10    --  -79.25 -65.00-168.86   50
 85  ω   -112.00 -86.00   0.50    0.10    --  -76.84-126.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0756886000
_diffrn_orient_matrix_UB_12      -0.0323685000
_diffrn_orient_matrix_UB_13      -0.0707098000
_diffrn_orient_matrix_UB_21      0.1191437000
_diffrn_orient_matrix_UB_22      -0.0170692000
_diffrn_orient_matrix_UB_23      0.0525560000
_diffrn_orient_matrix_UB_31      -0.0554421000
_diffrn_orient_matrix_UB_32      -0.0992514000
_diffrn_orient_matrix_UB_33      -0.0228135000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                10382
_reflns_number_total             11179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.035
_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)+(0.0621P)²+1.4793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4B,H6B,H3B} of C4B
 At 1.5 times of:
  {H22A,H22B,H22C} of C22, {H12A,H12B,H12C} of C12, {H42A,H42B,H42C} of C42,
  {H13A,H13B,H13C} of C13, {H21A,H21B,H21C} of C21, {H14A,H14B,H14C} of C14,
  {H62A,H62B,H62C} of C62, {H63A,H63B,H63C} of C63, {H20A,H20B,H20C} of C20,
  {H43A,H43B,H43C} of C43, {H64A,H64B,H64C} of C64, {H44A,H44B,H44C} of C44
2. Others
 Fixed Sof: Cl1B(0.5) C2B(0.5) Cl2B(0.5) C1B(0.5) C5B(0.5) H5B(0.5) C6B(0.5)
 C3B(0.5) C4B(0.5) H4B(0.5) H6B(0.5) H3B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C16(H16), C46(H46), C32(H32), C48(H48), C30(H30), C7(H7), C35(H35),
 C27(H27), C51(H51), C17(H17), C23(H23), C8(H8), C5(H5), C37(H37), C49(H49),
 C53(H53), C34(H34), C55(H55), C28(H28), C4(H4), C56(H56), C5A(H5A), C2A(H2A),
 C4A(H4A), C3A(H3A), C5B(H5B), C4B(H4B)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C42(H42A,H42B,H42C), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C44(H44A,
 H44B,H44C), C43(H43A,H43B,H43C), C64(H64A,H64B,H64C), C63(H63A,H63B,H63C),
 C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl2A Cl 0.04880(4) -0.35829(3) 0.03051(3) 0.03875(11) Uani 1 1 d . . . . .
Cl1A Cl 0.23989(5) -0.18942(3) 0.14939(3) 0.05035(14) Uani 1 1 d . . . . .
C58 C 0.65069(13) 0.26884(9) 0.67967(8) 0.0184(3) Uani 1 1 d . . . . .
H58 H 0.596195 0.272547 0.717939 0.022 Uiso 1 1 calc R U . . .
C15 C 0.36077(12) 0.20586(9) 0.46536(7) 0.0163(2) Uani 1 1 d . . . . .
C60 C 0.97671(13) 0.36593(9) 0.66862(8) 0.0184(3) Uani 1 1 d . . . . .
C57 C 0.77090(13) 0.32175(9) 0.70331(8) 0.0181(3) Uani 1 1 d . . . . .
C59 C 0.85397(12) 0.31344(8) 0.64641(8) 0.0169(2) Uani 1 1 d . . . . .
C26 C 0.11426(12) 0.04428(9) 0.29484(8) 0.0170(2) Uani 1 1 d . . . . .
C3 C 0.28912(12) 0.07678(9) 0.49785(8) 0.0166(2) Uani 1 1 d . . . . .
C39 C 0.03136(12) -0.03590(9) 0.27657(8) 0.0168(2) Uani 1 1 d . . . . .
C47 C 0.81337(13) 0.25405(9) 0.56639(8) 0.0178(3) Uani 1 1 d . . . . .
C36 C 0.02933(12) -0.07639(9) 0.33364(8) 0.0177(3) Uani 1 1 d . . . . .
C16 C 0.42502(13) 0.29345(9) 0.48998(8) 0.0188(3) Uani 1 1 d . . . . .
H16 H 0.499281 0.310291 0.530671 0.023 Uiso 1 1 calc R U . . .
C45 C 0.60988(12) 0.21090(8) 0.60090(8) 0.0166(2) Uani 1 1 d . . . . .
C46 C 0.69100(13) 0.20533(9) 0.54497(8) 0.0179(3) Uani 1 1 d . . . . .
H46 H 0.662162 0.167503 0.491114 0.021 Uiso 1 1 calc R U . . .
C10 C 0.31918(12) 0.04506(8) 0.56127(7) 0.0161(2) Uani 1 1 d . . . . .
C9 C 0.44846(12) 0.09058(9) 0.60566(7) 0.0164(2) Uani 1 1 d . . . . .
C25 C 0.18620(12) 0.08849(9) 0.37291(8) 0.0161(2) Uani 1 1 d . . . . .
C24 C 0.25532(12) 0.17962(9) 0.40080(7) 0.0163(2) Uani 1 1 d . . . . .
C32 C -0.21693(13) -0.19277(9) 0.11131(8) 0.0215(3) Uani 1 1 d . . . . .
H32 H -0.277876 -0.242779 0.101606 0.026 Uiso 1 1 calc R U . . .
C48 C 0.90113(14) 0.24510(10) 0.51032(8) 0.0232(3) Uani 1 1 d . . . . .
H48 H 0.875014 0.205288 0.456736 0.028 Uiso 1 1 calc R U . . .
C30 C -0.12095(13) -0.08662(9) 0.06657(8) 0.0209(3) Uani 1 1 d . . . . .
H30 H -0.113256 -0.064491 0.026036 0.025 Uiso 1 1 calc R U . . .
C11 C 0.38250(13) -0.09760(9) 0.74606(8) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.50039(13) 0.00568(9) 0.69719(8) 0.0189(3) Uani 1 1 d . . . . .
H7 H 0.573699 -0.006612 0.728600 0.023 Uiso 1 1 calc R U . . .
C35 C -0.05827(13) -0.15614(9) 0.31510(8) 0.0204(3) Uani 1 1 d . . . . .
H35 H -0.059254 -0.183498 0.352911 0.024 Uiso 1 1 calc R U . . .
C27 C 0.12637(13) 0.07248(9) 0.23012(8) 0.0188(3) Uani 1 1 d . . . . .
H27 H 0.187172 0.122157 0.238666 0.023 Uiso 1 1 calc R U . . .
C51 C 1.17974(14) 0.40857(9) 0.63411(9) 0.0231(3) Uani 1 1 d . . . . .
H51 H 1.237465 0.399312 0.596463 0.028 Uiso 1 1 calc R U . . .
C18 C 0.27088(13) 0.33443(9) 0.39809(8) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.38455(12) 0.14698(9) 0.50969(7) 0.0166(2) Uani 1 1 d . . . . .
C38 C 0.19213(12) 0.04244(9) 0.42649(8) 0.0167(2) Uani 1 1 d . . . . .
C17 C 0.38289(13) 0.35558(9) 0.45651(8) 0.0196(3) Uani 1 1 d . . . . .
H17 H 0.430284 0.413362 0.473209 0.024 Uiso 1 1 calc R U . . .
C23 C 0.21105(13) 0.24642(9) 0.37110(8) 0.0177(2) Uani 1 1 d . . . . .
H23 H 0.136575 0.230594 0.330601 0.021 Uiso 1 1 calc R U . . .
C1 C 0.48416(12) 0.15431(9) 0.57490(8) 0.0168(2) Uani 1 1 d . . . . .
C52 C 1.21588(13) 0.47492(9) 0.71010(9) 0.0225(3) Uani 1 1 d . . . . .
C33 C -0.13685(13) -0.15528(9) 0.18483(8) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.52814(13) 0.06548(9) 0.66220(8) 0.0184(3) Uani 1 1 d . . . . .
H8 H 0.614475 0.094330 0.678739 0.022 Uiso 1 1 calc R U . . .
C31 C -0.21122(13) -0.15976(9) 0.05125(8) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.26218(12) -0.03790(9) 0.64729(8) 0.0173(2) Uani 1 1 d . . . . .
H5 H 0.186490 -0.062655 0.658295 0.021 Uiso 1 1 calc R U . . .
C6 C 0.37892(13) -0.04070(9) 0.69370(7) 0.0172(2) Uani 1 1 d . . . . .
C54 C 1.01471(13) 0.42995(9) 0.74699(8) 0.0207(3) Uani 1 1 d . . . . .
C37 C 0.11356(12) -0.03924(9) 0.40514(8) 0.0179(3) Uani 1 1 d . . . . .
H37 H 0.118345 -0.069937 0.440850 0.022 Uiso 1 1 calc R U . . .
C49 C 1.01966(14) 0.29197(10) 0.53214(9) 0.0249(3) Uani 1 1 d . . . . .
H49 H 1.076655 0.282839 0.494125 0.030 Uiso 1 1 calc R U . . .
C53 C 1.13289(14) 0.48418(9) 0.76556(8) 0.0230(3) Uani 1 1 d . . . . .
H53 H 1.157015 0.528629 0.817644 0.028 Uiso 1 1 calc R U . . .
C50 C 1.06117(13) 0.35552(9) 0.61199(8) 0.0210(3) Uani 1 1 d . . . . .
C29 C -0.04078(13) -0.04463(9) 0.14065(8) 0.0190(3) Uani 1 1 d . . . . .
C34 C -0.13888(13) -0.19258(9) 0.24498(8) 0.0218(3) Uani 1 1 d . . . . .
H34 H -0.197901 -0.243650 0.235137 0.026 Uiso 1 1 calc R U . . .
C40 C -0.04872(12) -0.07814(9) 0.20097(8) 0.0179(3) Uani 1 1 d . . . . .
C55 C 0.92863(14) 0.43743(10) 0.80349(8) 0.0242(3) Uani 1 1 d . . . . .
H55 H 0.952958 0.479604 0.856448 0.029 Uiso 1 1 calc R U . . .
C41 C -0.30538(13) -0.20359(10) -0.02739(8) 0.0227(3) Uani 1 1 d . . . . .
C28 C 0.05343(13) 0.03013(9) 0.15730(8) 0.0204(3) Uani 1 1 d . . . . .
H28 H 0.065301 0.050702 0.116385 0.024 Uiso 1 1 calc R U . . .
C4 C 0.23738(12) -0.00415(9) 0.58612(7) 0.0171(2) Uani 1 1 d . . . . .
H4 H 0.150359 -0.017564 0.557610 0.020 Uiso 1 1 calc R U . . .
C13 C 0.42399(16) -0.03416(10) 0.83309(8) 0.0268(3) Uani 1 1 d . . . . .
H13A H 0.510336 -0.003338 0.839653 0.040 Uiso 1 1 calc R U . . .
H13B H 0.429108 -0.070600 0.866171 0.040 Uiso 1 1 calc R U . . .
H13C H 0.358973 0.011915 0.848949 0.040 Uiso 1 1 calc R U . . .
C14 C 0.24942(14) -0.14683(10) 0.73931(9) 0.0236(3) Uani 1 1 d . . . . .
H14A H 0.183577 -0.101370 0.755084 0.035 Uiso 1 1 calc R U . . .
H14B H 0.258388 -0.181365 0.773995 0.035 Uiso 1 1 calc R U . . .
H14C H 0.221389 -0.189169 0.684551 0.035 Uiso 1 1 calc R U . . .
C56 C 0.81309(14) 0.38557(10) 0.78295(8) 0.0234(3) Uani 1 1 d . . . . .
H56 H 0.759229 0.391642 0.822025 0.028 Uiso 1 1 calc R U . . .
C61 C 1.34496(14) 0.53390(10) 0.72918(9) 0.0255(3) Uani 1 1 d . . . . .
C42 C -0.27277(15) -0.16807(11) -0.08967(9) 0.0280(3) Uani 1 1 d . . . . .
H42A H -0.182243 -0.181262 -0.098899 0.042 Uiso 1 1 calc R U . . .
H42B H -0.281600 -0.101618 -0.070876 0.042 Uiso 1 1 calc R U . . .
H42C H -0.333601 -0.198587 -0.139092 0.042 Uiso 1 1 calc R U . . .
C19 C 0.21016(14) 0.40496(9) 0.36644(8) 0.0216(3) Uani 1 1 d . . . . .
C22 C 0.20963(16) 0.36996(11) 0.27688(9) 0.0298(3) Uani 1 1 d . . . . .
H22A H 0.299909 0.359789 0.265912 0.045 Uiso 1 1 calc R U . . .
H22B H 0.173104 0.415650 0.256729 0.045 Uiso 1 1 calc R U . . .
H22C H 0.155553 0.312095 0.250845 0.045 Uiso 1 1 calc R U . . .
C21 C 0.06820(16) 0.41740(11) 0.38347(11) 0.0342(4) Uani 1 1 d . . . . .
H21A H 0.016692 0.358484 0.357298 0.051 Uiso 1 1 calc R U . . .
H21B H 0.028811 0.462411 0.363392 0.051 Uiso 1 1 calc R U . . .
H21C H 0.068524 0.439258 0.440591 0.051 Uiso 1 1 calc R U . . .
C12 C 0.48199(14) -0.17173(10) 0.72071(9) 0.0242(3) Uani 1 1 d . . . . .
H12A H 0.455183 -0.211342 0.665011 0.036 Uiso 1 1 calc R U . . .
H12B H 0.484624 -0.208776 0.753205 0.036 Uiso 1 1 calc R U . . .
H12C H 0.569553 -0.142291 0.727769 0.036 Uiso 1 1 calc R U . . .
C20 C 0.28708(16) 0.49872(10) 0.40484(10) 0.0298(3) Uani 1 1 d . . . . .
H20A H 0.286048 0.523147 0.461906 0.045 Uiso 1 1 calc R U . . .
H20B H 0.246115 0.541162 0.382208 0.045 Uiso 1 1 calc R U . . .
H20C H 0.378255 0.491780 0.394951 0.045 Uiso 1 1 calc R U . . .
C44 C -0.29649(15) -0.30876(10) -0.06015(9) 0.0279(3) Uani 1 1 d . . . . .
H44A H -0.350289 -0.335839 -0.112556 0.042 Uiso 1 1 calc R U . . .
H44B H -0.328865 -0.333849 -0.024469 0.042 Uiso 1 1 calc R U . . .
H44C H -0.204650 -0.323374 -0.064216 0.042 Uiso 1 1 calc R U . . .
C43 C -0.44630(14) -0.18042(11) -0.01274(9) 0.0293(3) Uani 1 1 d . . . . .
H43A H -0.452790 -0.113754 0.006039 0.044 Uiso 1 1 calc R U . . .
H43B H -0.468540 -0.202565 0.027191 0.044 Uiso 1 1 calc R U . . .
H43C H -0.507642 -0.210148 -0.062077 0.044 Uiso 1 1 calc R U . . .
C64 C 1.35588(16) 0.61524(11) 0.80783(10) 0.0348(4) Uani 1 1 d . . . . .
H64A H 1.361541 0.592816 0.850904 0.052 Uiso 1 1 calc R U . . .
H64B H 1.278055 0.650962 0.807957 0.052 Uiso 1 1 calc R U . . .
H64C H 1.435069 0.654252 0.815205 0.052 Uiso 1 1 calc R U . . .
C63 C 1.46083(15) 0.47286(11) 0.73226(11) 0.0336(4) Uani 1 1 d . . . . .
H63A H 1.544134 0.509280 0.743703 0.050 Uiso 1 1 calc R U . . .
H63B H 1.455671 0.421490 0.681208 0.050 Uiso 1 1 calc R U . . .
H63C H 1.456319 0.449036 0.773828 0.050 Uiso 1 1 calc R U . . .
C62 C 1.35269(16) 0.57216(11) 0.66442(10) 0.0321(3) Uani 1 1 d . . . . .
H62A H 1.276833 0.608657 0.660872 0.048 Uiso 1 1 calc R U . . .
H62B H 1.352025 0.521143 0.613581 0.048 Uiso 1 1 calc R U . . .
H62C H 1.434115 0.611024 0.677598 0.048 Uiso 1 1 calc R U . . .
C5A C 0.06468(15) -0.28281(12) -0.07741(10) 0.0306(3) Uani 1 1 d . . . . .
H5A H 0.008913 -0.333907 -0.113326 0.037 Uiso 1 1 calc R U . . .
C6A C 0.10560(15) -0.27434(11) 0.00066(9) 0.0287(3) Uani 1 1 d . . . . .
C1A C 0.18845(16) -0.20058(11) 0.05287(10) 0.0334(3) Uani 1 1 d . . . . .
C2A C 0.22983(16) -0.13403(12) 0.02747(12) 0.0401(4) Uani 1 1 d . . . . .
H2A H 0.286251 -0.083134 0.063106 0.048 Uiso 1 1 calc R U . . .
C4A C 0.10702(16) -0.21525(12) -0.10141(11) 0.0354(4) Uani 1 1 d . . . . .
H4A H 0.079154 -0.219792 -0.154072 0.043 Uiso 1 1 calc R U . . .
C3A C 0.18953(17) -0.14124(12) -0.04937(12) 0.0386(4) Uani 1 1 d . . . . .
H3A H 0.218397 -0.095498 -0.066438 0.046 Uiso 1 1 calc R U . . .
Cl1B Cl 0.27527(10) 0.45218(7) 0.92897(6) 0.0437(2) Uani 0.5 1 d . . P A 1
C2B C 0.4188(5) 0.5022(4) 0.9923(3) 0.0305(8) Uani 0.5 1 d . . P A 1
Cl2B Cl 0.54022(12) 0.35165(6) 0.90780(6) 0.0435(2) Uani 0.5 1 d . . P A 1
C1B C 0.5360(4) 0.4579(3) 0.9829(3) 0.0285(7) Uani 0.5 1 d . . P A 1
C5B C 0.4655(4) 0.3738(3) 0.8952(2) 0.0357(7) Uani 0.5 1 d . . P A -1
H5B H 0.466352 0.316009 0.853254 0.043 Uiso 0.5 1 calc R U P A -1
C6B C 0.5817(4) 0.4141(3) 0.9481(2) 0.0316(7) Uani 0.5 1 d . . P A -1
C3B C 0.3487(5) 0.5024(2) 0.9660(3) 0.0360(8) Uani 0.5 1 d . . P A -1
C4B C 0.3524(4) 0.4177(3) 0.9041(2) 0.0400(8) Uani 0.5 1 d . . P A -1
H4B H 0.274390 0.390546 0.867838 0.048 Uiso 0.5 1 calc R U P A -1
H6B H 0.677(4) 0.382(3) 0.945(3) 0.048 Uiso 0.5 1 d . U P B -1
H3B H 0.263(5) 0.533(3) 0.984(3) 0.048 Uiso 0.5 1 d . U P C -1


_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
Cl2A C6A 1.7399(17) . ?
Cl1A C1A 1.7284(18) . ?
C58 H58 0.9500 . ?
C58 C57 1.4058(19) . ?
C58 C45 1.3976(19) . ?
C15 C16 1.4073(18) . ?
C15 C24 1.4229(18) . ?
C15 C2 1.4508(17) . ?
C60 C59 1.4257(18) . ?
C60 C54 1.416(2) . ?
C60 C50 1.4190(19) . ?
C57 C59 1.4185(19) . ?
C57 C56 1.4381(19) . ?
C59 C47 1.4206(19) . ?
C26 C39 1.4222(18) . ?
C26 C25 1.4316(19) . ?
C26 C27 1.4446(18) . ?
C3 C10 1.4341(17) . ?
C3 C2 1.4073(18) . ?
C3 C38 1.4522(18) . ?
C39 C36 1.4254(18) . ?
C39 C40 1.4284(19) . ?
C47 C46 1.3964(18) . ?
C47 C48 1.4395(19) . ?
C36 C35 1.4438(19) . ?
C36 C37 1.3876(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3814(18) . ?
C45 C46 1.3985(19) . ?
C45 C1 1.4789(18) . ?
C46 H46 0.9500 . ?
C10 C9 1.4804(18) . ?
C10 C4 1.3760(18) . ?
C9 C1 1.3968(18) . ?
C9 C8 1.4093(18) . ?
C25 C24 1.4698(18) . ?
C25 C38 1.4257(18) . ?
C24 C23 1.4071(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.3948(19) . ?
C32 C31 1.400(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.349(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(2) . ?
C30 C29 1.4082(19) . ?
C11 C6 1.5436(17) . ?
C11 C13 1.537(2) . ?
C11 C14 1.5362(19) . ?
C11 C12 1.5384(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3766(18) . ?
C7 C6 1.4257(18) . ?
C35 H35 0.9500 . ?
C35 C34 1.351(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.3605(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(2) . ?
C51 C50 1.3942(19) . ?
C18 C17 1.4045(19) . ?
C18 C23 1.3903(19) . ?
C18 C19 1.5340(18) . ?
C2 C1 1.4335(18) . ?
C38 C37 1.4075(19) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C52 C53 1.394(2) . ?
C52 C61 1.5358(19) . ?
C33 C34 1.4421(19) . ?
C33 C40 1.4237(19) . ?
C8 H8 0.9500 . ?
C31 C41 1.5375(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3827(19) . ?
C5 C4 1.4126(18) . ?
C54 C53 1.4055(19) . ?
C54 C55 1.437(2) . ?
C37 H37 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.439(2) . ?
C53 H53 0.9500 . ?
C29 C40 1.4133(18) . ?
C29 C28 1.4324(19) . ?
C34 H34 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.361(2) . ?
C41 C42 1.531(2) . ?
C41 C44 1.543(2) . ?
C41 C43 1.533(2) . ?
C28 H28 0.9500 . ?
C4 H4 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C56 H56 0.9500 . ?
C61 C64 1.524(2) . ?
C61 C63 1.542(2) . ?
C61 C62 1.540(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C19 C22 1.536(2) . ?
C19 C21 1.536(2) . ?
C19 C20 1.533(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.400(2) . ?
C5A C4A 1.387(2) . ?
C6A C1A 1.386(2) . ?
C1A C2A 1.387(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.383(3) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.385(3) . ?
C3A H3A 0.9500 . ?
Cl1B C2B 1.724(6) . ?
Cl1B C3B 1.051(5) . ?
Cl1B C4B 1.028(4) . ?
C2B C2B 1.659(11) 2_667 ?
C2B C1B 0.735(4) 2_667 ?
C2B C1B 1.395(6) . ?
C2B C3B 0.810(5) . ?
C2B C4B 1.714(7) . ?
Cl2B C1B 1.733(5) . ?
Cl2B C5B 0.883(4) . ?
Cl2B C6B 1.029(4) . ?
Cl2B C4B 2.203(4) . ?
C1B C1B 1.489(8) 2_667 ?
C1B C5B 1.717(7) . ?
C1B C6B 0.932(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.406(5) . ?
C5B C4B 1.355(6) . ?
C6B H6B 1.10(5) . ?
C3B C4B 1.399(6) . ?
C3B H3B 1.04(5) . ?
C4B H4B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C57 C58 H58 119.4 . . ?
C45 C58 H58 119.4 . . ?
C45 C58 C57 121.21(12) . . ?
C16 C15 C24 118.30(12) . . ?
C16 C15 C2 122.68(12) . . ?
C24 C15 C2 118.41(11) . . ?
C54 C60 C59 120.44(13) . . ?
C54 C60 C50 119.32(12) . . ?
C50 C60 C59 120.24(12) . . ?
C58 C57 C59 119.11(12) . . ?
C58 C57 C56 122.80(13) . . ?
C59 C57 C56 118.09(12) . . ?
C57 C59 C60 120.43(12) . . ?
C57 C59 C47 119.84(12) . . ?
C47 C59 C60 119.71(12) . . ?
C39 C26 C25 119.58(12) . . ?
C39 C26 C27 116.36(12) . . ?
C25 C26 C27 123.93(12) . . ?
C10 C3 C38 131.09(12) . . ?
C2 C3 C10 107.67(11) . . ?
C2 C3 C38 120.88(12) . . ?
C26 C39 C36 119.94(12) . . ?
C26 C39 C40 121.08(12) . . ?
C36 C39 C40 118.97(12) . . ?
C59 C47 C48 118.66(12) . . ?
C46 C47 C59 119.12(12) . . ?
C46 C47 C48 122.22(12) . . ?
C39 C36 C35 119.28(12) . . ?
C37 C36 C39 119.14(12) . . ?
C37 C36 C35 121.56(12) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.69(12) . . ?
C17 C16 H16 119.2 . . ?
C58 C45 C46 119.09(12) . . ?
C58 C45 C1 122.05(12) . . ?
C46 C45 C1 118.86(12) . . ?
C47 C46 C45 121.57(12) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C3 C10 C9 106.26(11) . . ?
C4 C10 C3 127.98(12) . . ?
C4 C10 C9 124.84(12) . . ?
C1 C9 C10 108.13(11) . . ?
C1 C9 C8 126.07(12) . . ?
C8 C9 C10 125.36(12) . . ?
C26 C25 C24 123.05(12) . . ?
C38 C25 C26 118.96(12) . . ?
C38 C25 C24 117.99(11) . . ?
C15 C24 C25 120.01(12) . . ?
C23 C24 C15 118.02(12) . . ?
C23 C24 C25 121.60(12) . . ?
C33 C32 H32 118.6 . . ?
C33 C32 C31 122.72(13) . . ?
C31 C32 H32 118.6 . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.50(13) . . ?
C49 C48 H48 119.2 . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.65(13) . . ?
C29 C30 H30 119.2 . . ?
C13 C11 C6 109.47(11) . . ?
C13 C11 C12 110.14(12) . . ?
C14 C11 C6 113.62(11) . . ?
C14 C11 C13 107.54(12) . . ?
C14 C11 C12 107.40(11) . . ?
C12 C11 C6 108.63(11) . . ?
C8 C7 H7 114.9 . . ?
C8 C7 C6 130.15(12) . . ?
C6 C7 H7 114.9 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.22(13) . . ?
C34 C35 H35 119.4 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.06(12) . . ?
C28 C27 H27 119.0 . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 121.74(13) . . ?
C17 C18 C19 122.84(12) . . ?
C23 C18 C17 117.42(12) . . ?
C23 C18 C19 119.68(12) . . ?
C3 C2 C15 119.00(11) . . ?
C3 C2 C1 109.68(11) . . ?
C1 C2 C15 130.68(12) . . ?
C25 C38 C3 118.34(11) . . ?
C37 C38 C3 122.15(12) . . ?
C37 C38 C25 119.22(12) . . ?
C16 C17 C18 120.84(12) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C24 C23 H23 118.4 . . ?
C18 C23 C24 123.25(12) . . ?
C18 C23 H23 118.4 . . ?
C9 C1 C45 124.79(11) . . ?
C9 C1 C2 107.66(11) . . ?
C2 C1 C45 127.25(12) . . ?
C51 C52 C61 118.89(13) . . ?
C53 C52 C51 118.18(13) . . ?
C53 C52 C61 122.92(13) . . ?
C32 C33 C34 122.32(12) . . ?
C32 C33 C40 119.04(13) . . ?
C40 C33 C34 118.63(12) . . ?
C9 C8 H8 115.0 . . ?
C7 C8 C9 130.08(12) . . ?
C7 C8 H8 115.0 . . ?
C32 C31 C41 119.36(12) . . ?
C30 C31 C32 117.75(12) . . ?
C30 C31 C41 122.88(13) . . ?
C6 C5 H5 114.8 . . ?
C6 C5 C4 130.37(12) . . ?
C4 C5 H5 114.8 . . ?
C7 C6 C11 115.87(11) . . ?
C5 C6 C11 119.51(11) . . ?
C5 C6 C7 124.63(12) . . ?
C60 C54 C55 118.05(12) . . ?
C53 C54 C60 118.81(13) . . ?
C53 C54 C55 123.13(13) . . ?
C36 C37 C38 122.16(12) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.11(13) . . ?
C50 C49 H49 119.4 . . ?
C52 C53 C54 122.19(13) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C60 C50 C49 118.68(12) . . ?
C51 C50 C60 119.66(13) . . ?
C51 C50 C49 121.64(13) . . ?
C30 C29 C40 119.89(12) . . ?
C30 C29 C28 122.46(13) . . ?
C40 C29 C28 117.62(12) . . ?
C35 C34 C33 121.13(12) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C33 C40 C39 120.60(12) . . ?
C29 C40 C39 120.54(12) . . ?
C29 C40 C33 118.86(12) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.60(13) . . ?
C56 C55 H55 119.2 . . ?
C31 C41 C44 109.77(12) . . ?
C42 C41 C31 112.04(12) . . ?
C42 C41 C44 108.23(12) . . ?
C42 C41 C43 108.51(12) . . ?
C43 C41 C31 108.76(12) . . ?
C43 C41 C44 109.50(12) . . ?
C27 C28 C29 121.79(13) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C10 C4 C5 130.29(12) . . ?
C10 C4 H4 114.9 . . ?
C5 C4 H4 114.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C57 C56 H56 119.3 . . ?
C55 C56 C57 121.33(13) . . ?
C55 C56 H56 119.3 . . ?
C52 C61 C63 108.38(12) . . ?
C52 C61 C62 109.82(12) . . ?
C64 C61 C52 112.17(13) . . ?
C64 C61 C63 109.23(14) . . ?
C64 C61 C62 107.69(13) . . ?
C62 C61 C63 109.53(13) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C19 C22 109.30(12) . . ?
C18 C19 C21 109.05(11) . . ?
C21 C19 C22 109.50(13) . . ?
C20 C19 C18 112.20(11) . . ?
C20 C19 C22 108.26(12) . . ?
C20 C19 C21 108.50(13) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
C4A C5A C6A 118.81(16) . . ?
C5A C6A Cl2A 118.29(13) . . ?
C1A C6A Cl2A 120.97(13) . . ?
C1A C6A C5A 120.74(16) . . ?
C6A C1A Cl1A 121.19(14) . . ?
C6A C1A C2A 119.42(16) . . ?
C2A C1A Cl1A 119.39(14) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.45(17) . . ?
C3A C2A H2A 119.8 . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A C5A 120.66(17) . . ?
C3A C4A H4A 119.7 . . ?
C2A C3A C4A 119.92(17) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3B Cl1B C2B 19.3(3) . . ?
C4B Cl1B C2B 72.1(3) . . ?
C4B Cl1B C3B 84.6(3) . . ?
C2B C2B Cl1B 145.0(5) 2_667 . ?
C2B C2B C4B 110.3(4) 2_667 . ?
C1B C2B Cl1B 120.5(5) . . ?
C1B C2B Cl1B 152.7(6) 2_667 . ?
C1B C2B C2B 56.5(5) 2_667 2_667 ?
C1B C2B C2B 26.1(2) . 2_667 ?
C1B C2B C1B 82.5(7) 2_667 . ?
C1B C2B C3B 127.2(8) 2_667 . ?
C1B C2B C4B 86.5(4) . . ?
C1B C2B C4B 153.7(5) 2_667 . ?
C3B C2B Cl1B 25.4(4) . . ?
C3B C2B C2B 154.2(6) . 2_667 ?
C3B C2B C1B 138.8(7) . . ?
C3B C2B C4B 53.9(4) . . ?
C4B C2B Cl1B 34.79(18) . . ?
C1B Cl2B C4B 64.71(19) . . ?
C5B Cl2B C1B 74.2(3) . . ?
C5B Cl2B C6B 94.4(3) . . ?
C5B Cl2B C4B 12.5(3) . . ?
C6B Cl2B C1B 26.4(3) . . ?
C6B Cl2B C4B 87.5(3) . . ?
C2B C1B C2B 97.5(7) 2_667 . ?
C2B C1B Cl2B 120.8(6) . . ?
C2B C1B Cl2B 138.8(6) 2_667 . ?
C2B C1B C1B 68.2(6) 2_667 2_667 ?
C2B C1B C1B 29.3(2) . 2_667 ?
C2B C1B C5B 154.7(5) 2_667 . ?
C2B C1B C5B 92.1(5) . . ?
C2B C1B C6B 109.4(7) 2_667 . ?
C1B C1B Cl2B 148.4(6) 2_667 . ?
C1B C1B C5B 118.7(5) 2_667 . ?
C5B C1B Cl2B 29.64(16) . . ?
C6B C1B C2B 145.8(7) . . ?
C6B C1B Cl2B 29.4(3) . . ?
C6B C1B C1B 159.8(5) . 2_667 ?
C6B C1B C5B 54.9(4) . . ?
Cl2B C5B C1B 76.2(3) . . ?
Cl2B C5B H5B 75.4 . . ?
Cl2B C5B C6B 46.8(3) . . ?
Cl2B C5B C4B 159.4(4) . . ?
C1B C5B H5B 151.6 . . ?
C6B C5B C1B 32.8(2) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B C1B 87.7(3) . . ?
C4B C5B H5B 120.1 . . ?
C4B C5B C6B 119.9(4) . . ?
Cl2B C6B C5B 38.7(2) . . ?
Cl2B C6B H6B 87(2) . . ?
C1B C6B Cl2B 124.2(6) . . ?
C1B C6B C5B 92.3(5) . . ?
C1B C6B H6B 142(2) . . ?
C5B C6B H6B 124(2) . . ?
Cl1B C3B C4B 47.0(2) . . ?
Cl1B C3B H3B 78(2) . . ?
C2B C3B Cl1B 135.3(7) . . ?
C2B C3B C4B 98.2(6) . . ?
C2B C3B H3B 129(3) . . ?
C4B C3B H3B 125(3) . . ?
Cl1B C4B C2B 73.1(3) . . ?
Cl1B C4B Cl2B 153.6(3) . . ?
Cl1B C4B C5B 161.7(4) . . ?
Cl1B C4B C3B 48.4(3) . . ?
Cl1B C4B H4B 73.2 . . ?
C2B C4B Cl2B 87.2(2) . . ?
C2B C4B H4B 146.2 . . ?
Cl2B C4B H4B 125.2 . . ?
C5B C4B C2B 93.7(3) . . ?
C5B C4B Cl2B 8.11(17) . . ?
C5B C4B C3B 120.9(4) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B C2B 27.9(2) . . ?
C3B C4B Cl2B 114.9(3) . . ?
C3B C4B H4B 119.5 . . ?

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
Cl2A C6A C1A Cl1A 0.57(19) . . . . ?
Cl2A C6A C1A C2A -178.79(12) . . . . ?
Cl1A C1A C2A C3A -179.72(13) . . . . ?
C58 C57 C59 C60 -179.77(12) . . . . ?
C58 C57 C59 C47 1.68(19) . . . . ?
C58 C57 C56 C55 -178.36(13) . . . . ?
C58 C45 C46 C47 2.01(19) . . . . ?
C58 C45 C1 C9 -56.50(19) . . . . ?
C58 C45 C1 C2 130.61(14) . . . . ?
C15 C16 C17 C18 2.2(2) . . . . ?
C15 C24 C23 C18 4.53(19) . . . . ?
C15 C2 C1 C45 -17.6(2) . . . . ?
C15 C2 C1 C9 168.56(13) . . . . ?
C60 C59 C47 C46 -177.91(11) . . . . ?
C60 C59 C47 C48 3.07(18) . . . . ?
C60 C54 C53 C52 -2.1(2) . . . . ?
C60 C54 C55 C56 -0.6(2) . . . . ?
C57 C58 C45 C46 0.42(19) . . . . ?
C57 C58 C45 C1 179.66(11) . . . . ?
C57 C59 C47 C46 0.64(18) . . . . ?
C57 C59 C47 C48 -178.37(12) . . . . ?
C59 C60 C54 C53 -176.42(12) . . . . ?
C59 C60 C54 C55 2.42(19) . . . . ?
C59 C60 C50 C51 178.75(12) . . . . ?
C59 C60 C50 C49 0.64(19) . . . . ?
C59 C57 C56 C55 0.6(2) . . . . ?
C59 C47 C46 C45 -2.52(19) . . . . ?
C59 C47 C48 C49 -0.3(2) . . . . ?
C26 C39 C36 C35 178.14(12) . . . . ?
C26 C39 C36 C37 -3.12(19) . . . . ?
C26 C39 C40 C33 -176.42(12) . . . . ?
C26 C39 C40 C29 4.25(19) . . . . ?
C26 C25 C24 C15 -157.35(12) . . . . ?
C26 C25 C24 C23 29.78(19) . . . . ?
C26 C25 C38 C3 165.62(11) . . . . ?
C26 C25 C38 C37 -8.29(18) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C3 C10 C9 C1 6.74(14) . . . . ?
C3 C10 C9 C8 -166.10(13) . . . . ?
C3 C10 C4 C5 179.16(13) . . . . ?
C3 C2 C1 C45 171.85(12) . . . . ?
C3 C2 C1 C9 -2.02(15) . . . . ?
C3 C38 C37 C36 -174.14(12) . . . . ?
C39 C26 C25 C24 -169.01(11) . . . . ?
C39 C26 C25 C38 11.25(18) . . . . ?
C39 C26 C27 C28 5.93(19) . . . . ?
C39 C36 C35 C34 -0.5(2) . . . . ?
C39 C36 C37 C38 6.2(2) . . . . ?
C47 C48 C49 C50 -2.3(2) . . . . ?
C36 C39 C40 C33 4.81(19) . . . . ?
C36 C39 C40 C29 -174.52(12) . . . . ?
C36 C35 C34 C33 2.4(2) . . . . ?
C16 C15 C24 C25 179.60(11) . . . . ?
C16 C15 C24 C23 -7.28(18) . . . . ?
C16 C15 C2 C3 158.68(13) . . . . ?
C16 C15 C2 C1 -11.2(2) . . . . ?
C45 C58 C57 C59 -2.23(19) . . . . ?
C45 C58 C57 C56 176.76(12) . . . . ?
C46 C47 C48 C49 -179.31(13) . . . . ?
C46 C45 C1 C9 122.75(14) . . . . ?
C46 C45 C1 C2 -50.14(19) . . . . ?
C10 C3 C2 C15 -165.53(11) . . . . ?
C10 C3 C2 C1 6.31(15) . . . . ?
C10 C3 C38 C25 -179.25(13) . . . . ?
C10 C3 C38 C37 -5.5(2) . . . . ?
C10 C9 C1 C45 -177.03(12) . . . . ?
C10 C9 C1 C2 -2.97(14) . . . . ?
C10 C9 C8 C7 -10.3(2) . . . . ?
C9 C10 C4 C5 -13.4(2) . . . . ?
C25 C26 C39 C36 -5.59(18) . . . . ?
C25 C26 C39 C40 175.66(11) . . . . ?
C25 C26 C27 C28 -178.15(13) . . . . ?
C25 C24 C23 C18 177.54(12) . . . . ?
C25 C38 C37 C36 -0.48(19) . . . . ?
C24 C15 C16 C17 4.2(2) . . . . ?
C24 C15 C2 C3 -12.21(18) . . . . ?
C24 C15 C2 C1 177.93(13) . . . . ?
C24 C25 C38 C3 -14.14(17) . . . . ?
C24 C25 C38 C37 171.96(11) . . . . ?
C32 C33 C34 C35 178.58(13) . . . . ?
C32 C33 C40 C39 177.75(12) . . . . ?
C32 C33 C40 C29 -2.91(19) . . . . ?
C32 C31 C41 C42 -172.21(13) . . . . ?
C32 C31 C41 C44 -51.93(17) . . . . ?
C32 C31 C41 C43 67.84(17) . . . . ?
C48 C47 C46 C45 176.45(12) . . . . ?
C48 C49 C50 C60 2.1(2) . . . . ?
C48 C49 C50 C51 -175.93(13) . . . . ?
C30 C31 C41 C42 9.10(19) . . . . ?
C30 C31 C41 C44 129.38(14) . . . . ?
C30 C31 C41 C43 -110.84(15) . . . . ?
C30 C29 C40 C39 -179.60(12) . . . . ?
C30 C29 C40 C33 1.06(19) . . . . ?
C30 C29 C28 C27 177.25(13) . . . . ?
C35 C36 C37 C38 -175.05(12) . . . . ?
C27 C26 C39 C36 170.52(11) . . . . ?
C27 C26 C39 C40 -8.23(18) . . . . ?
C27 C26 C25 C24 15.19(19) . . . . ?
C27 C26 C25 C38 -164.55(12) . . . . ?
C51 C52 C53 C54 -0.7(2) . . . . ?
C51 C52 C61 C64 168.01(13) . . . . ?
C51 C52 C61 C63 -71.32(17) . . . . ?
C51 C52 C61 C62 48.30(18) . . . . ?
C2 C15 C16 C17 -166.75(13) . . . . ?
C2 C15 C24 C25 -9.11(18) . . . . ?
C2 C15 C24 C23 164.02(12) . . . . ?
C2 C3 C10 C9 -7.88(14) . . . . ?
C2 C3 C10 C4 161.43(13) . . . . ?
C2 C3 C38 C25 -7.07(18) . . . . ?
C2 C3 C38 C37 166.64(12) . . . . ?
C38 C3 C10 C9 165.08(13) . . . . ?
C38 C3 C10 C4 -25.6(2) . . . . ?
C38 C3 C2 C15 20.64(18) . . . . ?
C38 C3 C2 C1 -167.51(11) . . . . ?
C38 C25 C24 C15 22.40(18) . . . . ?
C38 C25 C24 C23 -150.47(12) . . . . ?
C17 C18 C23 C24 1.6(2) . . . . ?
C17 C18 C19 C22 121.06(14) . . . . ?
C17 C18 C19 C21 -119.26(15) . . . . ?
C17 C18 C19 C20 0.97(19) . . . . ?
C23 C18 C17 C16 -5.0(2) . . . . ?
C23 C18 C19 C22 -61.73(16) . . . . ?
C23 C18 C19 C21 57.94(17) . . . . ?
C23 C18 C19 C20 178.18(12) . . . . ?
C1 C45 C46 C47 -177.26(11) . . . . ?
C1 C9 C8 C7 178.09(14) . . . . ?
C52 C51 C50 C60 -2.7(2) . . . . ?
C52 C51 C50 C49 175.37(13) . . . . ?
C33 C32 C31 C30 0.2(2) . . . . ?
C33 C32 C31 C41 -178.55(13) . . . . ?
C8 C9 C1 C45 -4.3(2) . . . . ?
C8 C9 C1 C2 169.80(13) . . . . ?
C8 C7 C6 C11 -175.55(13) . . . . ?
C8 C7 C6 C5 4.7(2) . . . . ?
C31 C32 C33 C34 -176.90(13) . . . . ?
C31 C32 C33 C40 2.3(2) . . . . ?
C31 C30 C29 C40 1.5(2) . . . . ?
C31 C30 C29 C28 179.44(13) . . . . ?
C6 C7 C8 C9 -8.1(3) . . . . ?
C6 C5 C4 C10 -8.5(2) . . . . ?
C54 C60 C59 C57 -2.74(19) . . . . ?
C54 C60 C59 C47 175.81(11) . . . . ?
C54 C60 C50 C51 -0.28(19) . . . . ?
C54 C60 C50 C49 -178.40(12) . . . . ?
C54 C55 C56 C57 -0.9(2) . . . . ?
C37 C36 C35 C34 -179.20(13) . . . . ?
C53 C52 C61 C64 -12.4(2) . . . . ?
C53 C52 C61 C63 108.30(16) . . . . ?
C53 C52 C61 C62 -132.08(15) . . . . ?
C53 C54 C55 C56 178.18(14) . . . . ?
C50 C60 C59 C57 178.24(12) . . . . ?
C50 C60 C59 C47 -3.21(19) . . . . ?
C50 C60 C54 C53 2.61(19) . . . . ?
C50 C60 C54 C55 -178.56(12) . . . . ?
C50 C51 C52 C53 3.2(2) . . . . ?
C50 C51 C52 C61 -177.19(12) . . . . ?
C29 C30 C31 C32 -2.2(2) . . . . ?
C29 C30 C31 C41 176.55(12) . . . . ?
C34 C33 C40 C39 -2.99(19) . . . . ?
C34 C33 C40 C29 176.35(12) . . . . ?
C40 C39 C36 C35 -3.08(18) . . . . ?
C40 C39 C36 C37 175.66(12) . . . . ?
C40 C33 C34 C35 -0.7(2) . . . . ?
C40 C29 C28 C27 -4.8(2) . . . . ?
C55 C54 C53 C52 179.10(13) . . . . ?
C28 C29 C40 C39 2.38(19) . . . . ?
C28 C29 C40 C33 -176.95(12) . . . . ?
C4 C10 C9 C1 -163.00(12) . . . . ?
C4 C10 C9 C8 24.2(2) . . . . ?
C4 C5 C6 C11 -168.68(13) . . . . ?
C4 C5 C6 C7 11.0(2) . . . . ?
C13 C11 C6 C7 60.37(15) . . . . ?
C13 C11 C6 C5 -119.90(14) . . . . ?
C14 C11 C6 C7 -179.40(12) . . . . ?
C14 C11 C6 C5 0.33(17) . . . . ?
C56 C57 C59 C60 1.19(19) . . . . ?
C56 C57 C59 C47 -177.36(12) . . . . ?
C61 C52 C53 C54 179.65(13) . . . . ?
C19 C18 C17 C16 172.24(12) . . . . ?
C19 C18 C23 C24 -175.72(12) . . . . ?
C12 C11 C6 C7 -59.93(15) . . . . ?
C12 C11 C6 C5 119.80(13) . . . . ?
C5A C6A C1A Cl1A -179.90(12) . . . . ?
C5A C6A C1A C2A 0.7(2) . . . . ?
C5A C4A C3A C2A -0.4(2) . . . . ?
C6A C5A C4A C3A 0.7(2) . . . . ?
C6A C1A C2A C3A -0.3(2) . . . . ?
C1A C2A C3A C4A 0.2(2) . . . . ?
C4A C5A C6A Cl2A 178.62(12) . . . . ?
C4A C5A C6A C1A -0.9(2) . . . . ?
Cl1B C2B C1B C2B 164.1(6) . . . 2_667 ?
Cl1B C2B C1B Cl2B -0.1(4) . . . . ?
Cl1B C2B C1B C1B 164.1(6) . . . 2_667 ?
Cl1B C2B C1B C5B 7.6(3) . . . . ?
Cl1B C2B C1B C6B 22.0(10) . . . . ?
Cl1B C2B C3B C4B -33.6(5) . . . . ?
Cl1B C2B C4B Cl2B -162.2(3) . . . . ?
Cl1B C2B C4B C5B -167.1(4) . . . . ?
Cl1B C2B C4B C3B 24.6(4) . . . . ?
Cl1B C3B C4B C2B -147.8(6) . . . . ?
Cl1B C3B C4B Cl2B -155.3(3) . . . . ?
Cl1B C3B C4B C5B -161.4(5) . . . . ?
C2B Cl1B C3B C4B 48.5(8) . . . . ?
C2B Cl1B C4B Cl2B 43.5(6) . . . . ?
C2B Cl1B C4B C5B 45.3(12) . . . . ?
C2B Cl1B C4B C3B -15.1(3) . . . . ?
C2B C2B C1B Cl2B -164.3(6) 2_667 . . . ?
C2B C2B C1B C1B 0.000(6) 2_667 . . 2_667 ?
C2B C2B C1B C5B -156.5(5) 2_667 . . . ?
C2B C2B C1B C6B -142.1(11) 2_667 . . . ?
C2B C2B C3B Cl1B 92.0(18) 2_667 . . . ?
C2B C2B C3B C4B 58.4(18) 2_667 . . . ?
C2B C2B C4B Cl1B 178.7(4) 2_667 . . . ?
C2B C2B C4B Cl2B 16.5(4) 2_667 . . . ?
C2B C2B C4B C5B 11.6(4) 2_667 . . . ?
C2B C2B C4B C3B -156.7(7) 2_667 . . . ?
C2B C1B C5B Cl2B 81.0(14) 2_667 . . . ?
C2B C1B C5B Cl2B -166.5(3) . . . . ?
C2B C1B C5B C6B 57.6(14) 2_667 . . . ?
C2B C1B C5B C6B 170.2(5) . . . . ?
C2B C1B C5B C4B -111.9(14) 2_667 . . . ?
C2B C1B C5B C4B 0.6(3) . . . . ?
C2B C1B C6B Cl2B -41.2(11) . . . . ?
C2B C1B C6B Cl2B 179.0(5) 2_667 . . . ?
C2B C1B C6B C5B -17.7(10) . . . . ?
C2B C1B C6B C5B -157.5(5) 2_667 . . . ?
C2B C3B C4B Cl1B 147.8(6) . . . . ?
C2B C3B C4B Cl2B -7.4(5) . . . . ?
C2B C3B C4B C5B -13.6(6) . . . . ?
Cl2B C1B C5B C6B -23.3(3) . . . . ?
Cl2B C1B C5B C4B 167.1(4) . . . . ?
Cl2B C1B C6B C5B 23.5(3) . . . . ?
Cl2B C5B C6B C1B -148.1(4) . . . . ?
Cl2B C5B C4B Cl1B -6(2) . . . . ?
Cl2B C5B C4B C2B 37.4(12) . . . . ?
Cl2B C5B C4B C3B 43.7(13) . . . . ?
C1B C2B C1B C2B 0.000(5) 2_667 . . 2_667 ?
C1B C2B C1B Cl2B -164.3(6) 2_667 . . . ?
C1B C2B C1B C5B -156.5(5) 2_667 . . . ?
C1B C2B C1B C6B -142.1(11) 2_667 . . . ?
C1B C2B C3B Cl1B 52.4(12) . . . . ?
C1B C2B C3B Cl1B -179.3(6) 2_667 . . . ?
C1B C2B C3B C4B 147.1(7) 2_667 . . . ?
C1B C2B C3B C4B 18.8(10) . . . . ?
C1B C2B C4B Cl1B 167.7(3) . . . . ?
C1B C2B C4B Cl1B -127.0(14) 2_667 . . . ?
C1B C2B C4B Cl2B 5.6(2) . . . . ?
C1B C2B C4B Cl2B 70.9(14) 2_667 . . . ?
C1B C2B C4B C5B 0.6(3) . . . . ?
C1B C2B C4B C5B 66.0(14) 2_667 . . . ?
C1B C2B C4B C3B -102.4(15) 2_667 . . . ?
C1B C2B C4B C3B -167.7(6) . . . . ?
C1B Cl2B C5B C6B 17.1(3) . . . . ?
C1B Cl2B C5B C4B -39.2(11) . . . . ?
C1B Cl2B C6B C5B -39.6(5) . . . . ?
C1B C1B C5B Cl2B -179.3(4) 2_667 . . . ?
C1B C1B C5B C6B 157.3(6) 2_667 . . . ?
C1B C1B C5B C4B -12.2(5) 2_667 . . . ?
C1B C1B C6B Cl2B -102(2) 2_667 . . . ?
C1B C1B C6B C5B -78(2) 2_667 . . . ?
C1B C5B C6B Cl2B 148.1(4) . . . . ?
C1B C5B C4B Cl1B -43.5(12) . . . . ?
C1B C5B C4B C2B -0.5(3) . . . . ?
C1B C5B C4B Cl2B -37.9(11) . . . . ?
C1B C5B C4B C3B 5.8(4) . . . . ?
C5B Cl2B C1B C2B 15.8(4) . . . . ?
C5B Cl2B C1B C2B -140.1(8) . . . 2_667 ?
C5B Cl2B C1B C1B 1.1(7) . . . 2_667 ?
C5B Cl2B C1B C6B -138.7(6) . . . . ?
C5B Cl2B C6B C1B 39.6(5) . . . . ?
C5B C1B C6B Cl2B -23.5(3) . . . . ?
C6B Cl2B C1B C2B 154.4(6) . . . . ?
C6B Cl2B C1B C2B -1.5(7) . . . 2_667 ?
C6B Cl2B C1B C1B 139.8(10) . . . 2_667 ?
C6B Cl2B C1B C5B 138.7(6) . . . . ?
C6B Cl2B C5B C1B -17.1(3) . . . . ?
C6B Cl2B C5B C4B -56.4(12) . . . . ?
C6B C1B C5B Cl2B 23.3(3) . . . . ?
C6B C1B C5B C4B -169.5(4) . . . . ?
C6B C5B C4B Cl1B -50.0(13) . . . . ?
C6B C5B C4B C2B -7.0(4) . . . . ?
C6B C5B C4B Cl2B -44.5(10) . . . . ?
C6B C5B C4B C3B -0.7(6) . . . . ?
C3B Cl1B C2B C2B -130.6(11) . . . 2_667 ?
C3B Cl1B C2B C1B -142.7(9) . . . . ?
C3B Cl1B C2B C1B 1.2(11) . . . 2_667 ?
C3B Cl1B C2B C4B -128.4(8) . . . . ?
C3B Cl1B C4B C2B 15.1(3) . . . . ?
C3B Cl1B C4B Cl2B 58.6(7) . . . . ?
C3B Cl1B C4B C5B 60.4(12) . . . . ?
C3B C2B C1B C2B 140.9(11) . . . 2_667 ?
C3B C2B C1B Cl2B -23.4(10) . . . . ?
C3B C2B C1B C1B 140.9(11) . . . 2_667 ?
C3B C2B C1B C5B -15.7(10) . . . . ?
C3B C2B C1B C6B -1.3(16) . . . . ?
C3B C2B C4B Cl1B -24.6(4) . . . . ?
C3B C2B C4B Cl2B 173.2(5) . . . . ?
C3B C2B C4B C5B 168.3(5) . . . . ?
C4B Cl1B C2B C2B -2.2(7) . . . 2_667 ?
C4B Cl1B C2B C1B -14.3(3) . . . . ?
C4B Cl1B C2B C1B 129.6(12) . . . 2_667 ?
C4B Cl1B C2B C3B 128.4(8) . . . . ?
C4B Cl1B C3B C2B -48.5(8) . . . . ?
C4B C2B C1B C2B 156.0(5) . . . 2_667 ?
C4B C2B C1B Cl2B -8.2(3) . . . . ?
C4B C2B C1B C1B 156.0(5) . . . 2_667 ?
C4B C2B C1B C5B -0.5(2) . . . . ?
C4B C2B C1B C6B 13.9(10) . . . . ?
C4B C2B C3B Cl1B 33.6(5) . . . . ?
C4B Cl2B C1B C2B 7.1(3) . . . . ?
C4B Cl2B C1B C2B -148.9(8) . . . 2_667 ?
C4B Cl2B C1B C1B -7.6(7) . . . 2_667 ?
C4B Cl2B C1B C5B -8.7(3) . . . . ?
C4B Cl2B C1B C6B -147.4(5) . . . . ?
C4B Cl2B C5B C1B 39.2(11) . . . . ?
C4B Cl2B C5B C6B 56.4(12) . . . . ?
C4B Cl2B C6B C1B 29.2(5) . . . . ?
C4B Cl2B C6B C5B -10.4(3) . . . . ?
C4B C5B C6B Cl2B 160.2(5) . . . . ?
C4B C5B C6B C1B 12.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.851
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ODCB/MeOH'
