# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_lbb1
_database_code_depnum_ccdc_archive 'CCDC 2353253'
loop_
_audit_author_name
_audit_author_address
'liu binbin'
;beijing university of chemical technology
China
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C136 H170'
_chemical_formula_sum            'C137 H171 Cl3'
_chemical_formula_weight         1924.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         CH
_chemical_oxdiff_usercomment     CH
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.6708(6)
_cell_length_b                   24.1800(2)
_cell_length_c                   26.6822(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.601(2)
_cell_angle_gamma                90
_cell_volume                     23646.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    48758
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      66.2150
_cell_measurement_theta_min      3.5660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            204590
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.618
_diffrn_reflns_theta_max         67.618
_diffrn_reflns_theta_min         3.558
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  51.00   0.50    0.50    --   -0.70  46.00  90.00  280
  2  ω    -89.00  89.00   0.50    0.50    --    0.70  46.00-180.00  356
  3  ω    -72.00 -22.00   0.50    0.50    --    0.70  55.00-150.00  100
  4  ω     18.00  46.00   0.50    2.00    --   90.00  46.00  90.00   56
  5  ω    113.00 158.00   0.50    2.00    --   90.00  46.00-150.00   90
  6  ω     58.00  84.00   0.50    2.00    --   90.00  46.00  60.00   52
  7  ω     51.00  84.00   0.50    2.00    --   90.00  46.00-150.00   66
  8  ω     77.00 178.00   0.50    2.00    --   90.00  46.00   0.00  202
  9  ω      2.00  62.00   0.50    2.00    --   90.00  46.00 150.00  120
 10  ω     95.00 178.00   0.50    2.00    --   90.00  46.00 150.00  166
 11  ω      1.00  58.00   0.50    2.00    --   90.00  46.00 -90.00  114
 12  ω    128.00 179.00   0.50    2.00    --   90.00  46.00 -90.00  102
 13  ω    113.00 179.00   0.50    2.00    --   90.00  18.00  90.00  132
 14  ω    107.00 168.00   0.50    2.00    --   90.00  46.00  60.00  122
 15  ω    108.00 163.00   0.50    2.00    --   90.00  46.00 -30.00  110
 16  ω     69.00  95.00   0.50    2.00    --   90.00  18.00 150.00   52
 17  ω      1.00 103.00   0.50    2.00    --   90.00  46.00-180.00  204
 18  ω    113.00 178.00   0.50    2.00    --   90.00  46.00-180.00  130
 19  ω     35.00  75.00   0.50    2.00    --   90.00  37.00-120.00   80
 20  ω     89.00 115.00   0.50    2.00    --   90.00  37.00-120.00   52
 21  ω    141.00 176.00   0.50    2.00    --   90.00  37.00-120.00   70
 22  ω      9.00  34.00   0.50    2.00    --   90.00  46.00 120.00   50
 23  ω    130.00 168.00   0.50    2.00    --   90.00  46.00 120.00   76
 24  ω     13.00  39.00   0.50    2.00    --   90.00  46.00 -60.00   52
 25  ω     97.00 164.00   0.50    2.00    --   90.00  46.00 -60.00  134
 26  ω      2.00  81.00   0.50    2.00    --   90.00  18.00  90.00  158
 27  ω     13.00  39.00   0.50    2.00    --   90.00  18.00 150.00   52
 28  ω      3.00  46.00   0.50    2.00    --   90.00  46.00  30.00   86
 29  ω     70.00  95.00   0.50    2.00    --   90.00  46.00  30.00   50
 30  ω    140.00 177.00   0.50    2.00    --   90.00  46.00  30.00   74
 31  ω     19.00  44.00   0.50    2.00    --   90.00  46.00   0.00   50
 32  ω     97.00 160.00   0.50    2.00    --   90.00  46.00  90.00  126
 33  ω     94.00 161.00   0.50    2.00    --   90.00  46.00-120.00  134
 34  ω    124.00 169.00   0.50    2.00    --   90.00  28.00 -60.00   90
 35  ω      4.00  39.00   0.50    2.00    --   90.00  37.00   0.00   70
 36  ω    145.00 177.00   0.50    2.00    --   90.00  37.00   0.00   64
 37  ω      8.00  34.00   0.50    2.00    --   90.00  18.00-150.00   52
 38  ω     83.00 108.00   0.50    2.00    --   90.00  18.00-150.00   50
 39  ω      2.00  69.00   0.50    2.00    --   90.00  18.00 -30.00  134
 40  ω    126.00 166.00   0.50    2.00    --   90.00  18.00 -30.00   80
 41  ω      1.00  63.00   0.50    2.00    --   90.00  37.00  90.00  124
 42  ω    103.00 129.00   0.50    2.00    --   90.00  37.00  90.00   52
 43  ω    140.00 179.00   0.50    2.00    --   90.00  37.00  90.00   78
 44  ω     73.00 155.00   0.50    2.00    --   90.00   0.00-180.00  164
 45  ω     23.00  48.00   0.50    2.00    --   90.00   9.00-180.00   50
 46  ω     81.00 106.00   0.50    2.00    --   90.00   9.00-180.00   50
 47  ω    151.00 176.00   0.50    2.00    --   90.00   9.00-180.00   50
 48  ω    147.00 173.00   0.50    2.00    --   90.00  28.00-150.00   52
 49  ω     71.00  96.00   0.50    2.00    --   90.00  28.00  90.00   50
 50  ω    118.00 143.00   0.50    2.00    --   90.00  28.00  90.00   50
 51  ω     97.00 122.00   0.50    2.00    --   90.00  18.00 -90.00   50
 52  ω     98.00 173.00   0.50    2.00    --   90.00  28.00 -30.00  150
 53  ω     84.00 109.00   0.50    2.00    --   90.00  37.00 -90.00   50
 54  ω     15.00  91.00   0.50    2.00    --   90.00  28.00 -60.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0349078000
_diffrn_orient_matrix_UB_12      -0.0268938000
_diffrn_orient_matrix_UB_13      0.0049312000
_diffrn_orient_matrix_UB_21      0.0229807000
_diffrn_orient_matrix_UB_22      -0.0474728000
_diffrn_orient_matrix_UB_23      0.0327151000
_diffrn_orient_matrix_UB_31      0.0046447000
_diffrn_orient_matrix_UB_32      0.0329244000
_diffrn_orient_matrix_UB_33      0.0511129000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_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                14243
_reflns_number_total             20896
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1497
_refine_ls_number_reflns         20896
_refine_ls_number_restraints     827
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1161
_refine_ls_restrained_S_all      2.312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3203
_refine_ls_wR_factor_ref         0.3350
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C117-C115 = C116-C115 = C118-C115 = C118-C119 = C122-C119 = C120-C119 = C121-
 C119
 1.54 with sigma of 0.01
 C32-C31 = C31-C8A = C33-C31 = C31-C9A = C10A-C31 = C35-C10A = C35-C34 = C36-
 C35 = C38-C35 = C37-C35
 1.54 with sigma of 0.01
 C1A-C115 = C2A-C115 = C3A-C115 = C4A-C5A = C6A-C4A = C3A-C4A = C7A-C4A
 1.54 with sigma of 0.01
 C46-C45 = C45-C12A = C45-C47 = C11A-C45 = C45-C48 = C13A-C45 = C14A-C13A =
 C49-C48 = C49-C50 = C49-C52 = C49-C51 = C16A-C14A = C15A-C14A = C17A-C14A
 1.54 with sigma of 0.01
 C77-C18A = C77-C19A = C77-C20A
 1.54 with sigma of 0.01
 C5A-C7A
 2.5 with sigma of 0.02
 C5A-C6A
 2.5 with sigma of 0.02
 C122-C120
 2.5 with sigma of 0.02
 C7A-C6A
 2.5 with sigma of 0.02
 C120-C121
 2.5 with sigma of 0.02
 C121-C122
 2.5 with sigma of 0.02
 C51-C50
 2.5 with sigma of 0.02
 C51-C52
 2.5 with sigma of 0.02
 C50-C52
 2.5 with sigma of 0.02
 C20A-C18A
 2.5 with sigma of 0.02
 C20A-C19A
 2.5 with sigma of 0.02
 C19A-C18A
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C73, C76, C77, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C119, C121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim
C122 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C31 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C32 \\sim C33 \\sim C34 \\sim
C8A \\sim C9A \\sim C10A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C18A \\sim C19A \\sim C20A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C115) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C122)
\\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C13A) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C78) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 1-FVAR(1)
 Sof(C116)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C117)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C118)=Sof(H11G)=Sof(H11H)=Sof(C119)=Sof(C120)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C121)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C122)=
 Sof(H12G)=Sof(H12H)=Sof(H12I)=FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10R)=Sof(H10S)=1-FVAR(2)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(2)
 Sof(C11A)=Sof(H11I)=Sof(H11J)=Sof(H11K)=Sof(C12A)=Sof(H12J)=Sof(H12K)=
 Sof(H12L)=Sof(C13A)=Sof(H13R)=Sof(H13S)=Sof(C14A)=Sof(C15A)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(3)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 FVAR(3)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(4)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(4)
6.a Riding coordinates:
 C120(H12A,H12B,H12C), C5A(H5AA,H5AB,H5AC), C7A(H7AA,H7AB,H7AC)
6.b Ternary CH refined with riding coordinates:
 C137(H137)
6.c Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C76(H76A,H76B), C90(H90A,H90B), C104(H10G,H10H), C132(H13G,
 H13H), C34(H34A,H34B), C48(H48A,H48B), C118(H11G,H11H), C3A(H3AA,H3AB),
 C10A(H10R,H10S), C13A(H13R,H13S)
6.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C26(H26), C27(H27), C29(H29), C30(H30), C40(H40), C41(H41),
 C43(H43), C44(H44), C54(H54), C55(H55), C57(H57), C58(H58), C68(H68), C69(H69),
  C71(H71), C72(H72), C82(H82), C83(H83), C85(H85), C86(H86), C96(H96),
 C97(H97), C99(H99), C100(H100), C110(H110), C111(H111), C113(H113), C114(H114),
  C124(H124), C125(H125), C127(H127), C128(H128)
6.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C), C102(H10A,H10B,H10C), C103(H10D,H10E,H10F), C106(H10I,H10J,H10K),
 C107(H10L,H10M,H10N), C108(H10O,H10P,H10Q), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C134(H13I,H13J,H13K), C135(H13L,H13M,H13N), C136(H13O,H13P,H13Q),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C116(H11A,H11B,H11C),
 C117(H11D,H11E,H11F), C121(H12D,H12E,H12F), C122(H12G,H12H,H12I), C1A(H1AA,
 H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C11A(H11I,H11J,H11K), C12A(H12J,H12K,H12L), C15A(H15A,
 H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C),
 C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.52403(7) 0.27430(13) 0.47729(11) 0.2214(11) Uani 1 1 d . . . . .
Cl2 Cl 0.53971(11) 0.16091(15) 0.48033(16) 0.2736(15) Uani 1 1 d . . . . .
Cl3 Cl 0.59189(8) 0.24116(16) 0.46831(15) 0.2554(14) Uani 1 1 d . . . . .
C137 C 0.5483(2) 0.2259(4) 0.4567(3) 0.184(3) Uani 1 1 d . . . . .
H137 H 0.537478 0.224306 0.418166 0.221 Uiso 1 1 calc R U . . .
C1 C 0.53584(8) 0.63757(11) 0.64556(13) 0.0647(7) Uani 1 1 d . . . . .
C2 C 0.56167(8) 0.66908(11) 0.63207(13) 0.0646(7) Uani 1 1 d . . . . .
C3 C 0.55752(8) 0.72799(11) 0.64589(14) 0.0668(8) Uani 1 1 d . . . . .
C4 C 0.56987(8) 0.78082(11) 0.63747(14) 0.0680(8) Uani 1 1 d . . . . .
C5 C 0.59560(8) 0.80806(12) 0.61370(14) 0.0701(8) Uani 1 1 d . . . . .
C6 C 0.58754(9) 0.86389(12) 0.60789(15) 0.0757(9) Uani 1 1 d . . . . .
C7 C 0.55686(8) 0.87692(12) 0.62739(15) 0.0740(9) Uani 1 1 d . . . . .
C8 C 0.53462(8) 0.92334(12) 0.62731(15) 0.0777(9) Uani 1 1 d . . . . .
H8 H 0.539494 0.957176 0.614418 0.093 Uiso 1 1 calc R U . . .
C9 C 0.50482(9) 0.91790(11) 0.64705(15) 0.0759(9) Uani 1 1 d . . . . .
C10 C 0.47441(8) 0.95327(12) 0.65182(16) 0.0769(9) Uani 1 1 d . . . . .
C11 C 0.45048(8) 0.92266(12) 0.66894(15) 0.0744(9) Uani 1 1 d . . . . .
C12 C 0.46392(8) 0.86435(11) 0.67734(14) 0.0715(8) Uani 1 1 d . . . . .
C13 C 0.45165(8) 0.81148(11) 0.68492(14) 0.0687(8) Uani 1 1 d . . . . .
C14 C 0.41718(8) 0.78281(11) 0.68375(13) 0.0664(8) Uani 1 1 d . . . . .
C15 C 0.42303(8) 0.72619(11) 0.68489(13) 0.0645(7) Uani 1 1 d . . . . .
C16 C 0.46108(8) 0.71469(11) 0.68602(13) 0.0650(7) Uani 1 1 d . . . . .
C17 C 0.47902(8) 0.66722(11) 0.67617(13) 0.0649(7) Uani 1 1 d . . . . .
H17 H 0.468636 0.632403 0.675336 0.078 Uiso 1 1 calc R U . . .
C18 C 0.51335(8) 0.67336(10) 0.66751(13) 0.0638(7) Uani 1 1 d . . . . .
C19 C 0.52825(8) 0.72585(11) 0.66868(13) 0.0656(7) Uani 1 1 d . . . . .
C20 C 0.51051(8) 0.77132(11) 0.68033(14) 0.0668(8) Uani 1 1 d . . . . .
C21 C 0.47695(8) 0.76627(11) 0.68762(13) 0.0661(8) Uani 1 1 d . . . . .
C22 C 0.52096(8) 0.82322(11) 0.66817(14) 0.0694(8) Uani 1 1 d . . . . .
C23 C 0.54955(8) 0.82715(11) 0.64867(15) 0.0731(8) Uani 1 1 d . . . . .
C24 C 0.49851(9) 0.86742(11) 0.66733(14) 0.0731(8) Uani 1 1 d . . . . .
C25 C 0.52952(8) 0.57747(11) 0.63893(14) 0.0678(8) Uani 1 1 d . . . . .
C26 C 0.52860(10) 0.54922(13) 0.59365(16) 0.0818(9) Uani 1 1 d . . . . .
H26 H 0.531450 0.568540 0.565080 0.098 Uiso 1 1 calc R U . . .
C27 C 0.52348(12) 0.49241(14) 0.59007(19) 0.0981(12) Uani 1 1 d . . . . .
H27 H 0.522614 0.474520 0.558840 0.118 Uiso 1 1 calc R U . . .
C28 C 0.51961(12) 0.46162(14) 0.6316(2) 0.0985(12) Uani 1 1 d . . . . .
C29 C 0.51989(11) 0.48997(13) 0.67621(18) 0.0916(11) Uani 1 1 d . . . . .
H29 H 0.516942 0.470488 0.704628 0.110 Uiso 1 1 calc R U . . .
C30 C 0.52444(9) 0.54709(12) 0.68021(15) 0.0779(9) Uani 1 1 d . . . . .
H30 H 0.524085 0.565101 0.710838 0.094 Uiso 1 1 calc R U . . .
C31 C 0.51498(13) 0.39828(15) 0.6277(2) 0.1152(14) Uani 1 1 d D U . . .
C35 C 0.58607(15) 0.36870(19) 0.6595(2) 0.1300(16) Uani 1 1 d D U . . .
C36 C 0.5987(4) 0.3291(4) 0.6237(4) 0.263(5) Uani 1 1 d D U . . .
H36A H 0.586796 0.294076 0.622083 0.395 Uiso 1 1 calc R U . . .
H36B H 0.624672 0.324140 0.637878 0.395 Uiso 1 1 calc R U . . .
H36C H 0.592650 0.344540 0.588789 0.395 Uiso 1 1 calc R U . . .
C37 C 0.6011(3) 0.3389(5) 0.7121(3) 0.237(4) Uani 1 1 d D U . . .
H37A H 0.596542 0.360632 0.739410 0.356 Uiso 1 1 calc R U . . .
H37B H 0.626947 0.333725 0.720104 0.356 Uiso 1 1 calc R U . . .
H37C H 0.589443 0.303582 0.709974 0.356 Uiso 1 1 calc R U . . .
C38 C 0.60153(18) 0.4264(2) 0.6594(3) 0.171(3) Uani 1 1 d D U . . .
H38A H 0.595573 0.439391 0.623602 0.256 Uiso 1 1 calc R U . . .
H38B H 0.627556 0.425376 0.675275 0.256 Uiso 1 1 calc R U . . .
H38C H 0.591218 0.450905 0.679099 0.256 Uiso 1 1 calc R U . . .
C39 C 0.58614(8) 0.64512(11) 0.60544(13) 0.0651(7) Uani 1 1 d . . . . .
C40 C 0.60857(9) 0.60065(12) 0.62802(14) 0.0723(8) Uani 1 1 d . . . . .
H40 H 0.611163 0.590455 0.662635 0.087 Uiso 1 1 calc R U . . .
C41 C 0.62697(9) 0.57147(13) 0.60020(15) 0.0756(9) Uani 1 1 d . . . . .
H41 H 0.641709 0.541939 0.616417 0.091 Uiso 1 1 calc R U . . .
C42 C 0.62403(9) 0.58513(12) 0.54838(15) 0.0724(8) Uani 1 1 d . . . . .
C43 C 0.60305(10) 0.63109(14) 0.52711(15) 0.0800(9) Uani 1 1 d . . . . .
H43 H 0.601219 0.642354 0.493032 0.096 Uiso 1 1 calc R U . . .
C44 C 0.58477(9) 0.66062(12) 0.55528(14) 0.0750(9) Uani 1 1 d . . . . .
H44 H 0.571270 0.691612 0.539962 0.090 Uiso 1 1 calc R U . . .
C45 C 0.64168(11) 0.54862(15) 0.51601(16) 0.0970(11) Uani 1 1 d D U . . .
C53 C 0.62765(8) 0.78168(12) 0.60497(15) 0.0717(8) Uani 1 1 d . . . . .
C54 C 0.64834(9) 0.74313(13) 0.64011(16) 0.0802(9) Uani 1 1 d . . . . .
H54 H 0.640406 0.730518 0.667512 0.096 Uiso 1 1 calc R U . . .
C55 C 0.68046(10) 0.72301(14) 0.63539(18) 0.0908(11) Uani 1 1 d . . . . .
H55 H 0.693464 0.696721 0.659519 0.109 Uiso 1 1 calc R U . . .
C56 C 0.69402(10) 0.74045(13) 0.59615(18) 0.0880(11) Uani 1 1 d . . . . .
C57 C 0.67216(10) 0.77724(15) 0.55885(17) 0.0853(10) Uani 1 1 d . . . . .
H57 H 0.679630 0.788625 0.530637 0.102 Uiso 1 1 calc R U . . .
C58 C 0.63983(9) 0.79686(14) 0.56314(15) 0.0785(9) Uani 1 1 d . . . . .
H58 H 0.625764 0.820865 0.537454 0.094 Uiso 1 1 calc R U . . .
C59 C 0.73133(12) 0.72288(16) 0.5919(2) 0.1092(14) Uani 1 1 d . . . . .
C60 C 0.74600(14) 0.67200(19) 0.6256(3) 0.1302(18) Uani 1 1 d . . . . .
H60A H 0.749499 0.680362 0.662042 0.195 Uiso 1 1 calc R U . . .
H60B H 0.768880 0.661377 0.621532 0.195 Uiso 1 1 calc R U . . .
H60C H 0.728870 0.642185 0.614399 0.195 Uiso 1 1 calc R U . . .
C61 C 0.72578(18) 0.7049(3) 0.5336(3) 0.151(2) Uani 1 1 d . . . . .
H61A H 0.708102 0.675619 0.523933 0.226 Uiso 1 1 calc R U . . .
H61B H 0.748551 0.692058 0.530670 0.226 Uiso 1 1 calc R U . . .
H61C H 0.717287 0.735848 0.510465 0.226 Uiso 1 1 calc R U . . .
C62 C 0.75803(12) 0.77197(18) 0.6011(2) 0.1091(14) Uani 1 1 d . . . . .
H62A H 0.748088 0.796996 0.571579 0.131 Uiso 1 1 calc R U . . .
H62B H 0.780484 0.757370 0.597478 0.131 Uiso 1 1 calc R U . . .
C63 C 0.76953(11) 0.80902(18) 0.6524(2) 0.1032(13) Uani 1 1 d . . . . .
C64 C 0.7839(2) 0.7754(3) 0.7027(3) 0.157(2) Uani 1 1 d . . . . .
H64A H 0.764212 0.755494 0.708946 0.236 Uiso 1 1 calc R U . . .
H64B H 0.794835 0.799686 0.731985 0.236 Uiso 1 1 calc R U . . .
H64C H 0.801931 0.749660 0.699186 0.236 Uiso 1 1 calc R U . . .
C65 C 0.79958(15) 0.8456(2) 0.6450(3) 0.1387(19) Uani 1 1 d . . . . .
H65A H 0.821047 0.823798 0.649100 0.208 Uiso 1 1 calc R U . . .
H65B H 0.805109 0.874588 0.670959 0.208 Uiso 1 1 calc R U . . .
H65C H 0.791526 0.861569 0.610231 0.208 Uiso 1 1 calc R U . . .
C66 C 0.73803(13) 0.8455(2) 0.6549(2) 0.1217(16) Uani 1 1 d . . . . .
H66A H 0.727974 0.864500 0.621834 0.183 Uiso 1 1 calc R U . . .
H66B H 0.746743 0.872004 0.682866 0.183 Uiso 1 1 calc R U . . .
H66C H 0.719512 0.822953 0.661503 0.183 Uiso 1 1 calc R U . . .
C67 C 0.60734(9) 0.90729(13) 0.58879(16) 0.0775(9) Uani 1 1 d . . . . .
C68 C 0.64391(9) 0.91820(13) 0.61489(15) 0.0773(9) Uani 1 1 d . . . . .
H68 H 0.656224 0.897580 0.644654 0.093 Uiso 1 1 calc R U . . .
C69 C 0.66237(9) 0.95887(13) 0.59768(15) 0.0785(9) Uani 1 1 d . . . . .
H69 H 0.686701 0.965716 0.616618 0.094 Uiso 1 1 calc R U . . .
C70 C 0.64543(10) 0.99001(13) 0.55256(16) 0.0828(10) Uani 1 1 d . . . . .
C71 C 0.60940(11) 0.98043(17) 0.52776(19) 0.0997(12) Uani 1 1 d . . . . .
H71 H 0.597058 1.001429 0.498275 0.120 Uiso 1 1 calc R U . . .
C72 C 0.59056(10) 0.93986(18) 0.54550(19) 0.1019(13) Uani 1 1 d . . . . .
H72 H 0.565877 0.934582 0.527576 0.122 Uiso 1 1 calc R U . . .
C73 C 0.66738(12) 1.03471(15) 0.53389(19) 0.0985(12) Uani 1 1 d . U . . .
C74 C 0.68130(16) 1.0777(2) 0.5805(2) 0.1365(19) Uani 1 1 d . . . . .
H74A H 0.660832 1.097024 0.585102 0.205 Uiso 1 1 calc R U . . .
H74B H 0.697429 1.103713 0.572219 0.205 Uiso 1 1 calc R U . . .
H74C H 0.694103 1.058521 0.612560 0.205 Uiso 1 1 calc R U . . .
C75 C 0.64455(17) 1.0680(2) 0.4890(2) 0.1375(19) Uani 1 1 d . . . . .
H75A H 0.632525 1.043920 0.460035 0.206 Uiso 1 1 calc R U . . .
H75B H 0.659681 1.093645 0.478068 0.206 Uiso 1 1 calc R U . . .
H75C H 0.626614 1.087916 0.499686 0.206 Uiso 1 1 calc R U . . .
C76 C 0.70578(15) 1.0097(2) 0.5350(2) 0.1238(16) Uani 1 1 d . U . . .
H76A H 0.721404 1.040186 0.532427 0.149 Uiso 1 1 calc R U . . .
H76B H 0.716821 0.992545 0.569313 0.149 Uiso 1 1 calc R U . . .
C77 C 0.70589(11) 0.96547(18) 0.49077(18) 0.0979(11) Uani 1 1 d D U . . .
C81 C 0.47354(9) 1.01453(12) 0.64314(17) 0.0817(10) Uani 1 1 d . . . . .
C82 C 0.47617(11) 1.03828(15) 0.59816(19) 0.0945(11) Uani 1 1 d . . . . .
H82 H 0.479190 1.015960 0.571480 0.113 Uiso 1 1 calc R U . . .
C83 C 0.47440(13) 1.09570(17) 0.5915(2) 0.1150(15) Uani 1 1 d . . . . .
H83 H 0.475770 1.110447 0.560036 0.138 Uiso 1 1 calc R U . . .
C84 C 0.47080(12) 1.13036(15) 0.6288(3) 0.1124(16) Uani 1 1 d . . . . .
C85 C 0.47081(10) 1.10629(15) 0.6764(2) 0.1003(13) Uani 1 1 d . . . . .
H85 H 0.470308 1.129150 0.704215 0.120 Uiso 1 1 calc R U . . .
C86 C 0.47153(9) 1.04957(12) 0.68360(17) 0.0844(10) Uani 1 1 d . . . . .
H86 H 0.470681 1.034850 0.715386 0.101 Uiso 1 1 calc R U . . .
C87 C 0.47085(14) 1.19395(17) 0.6232(3) 0.154(3) Uani 1 1 d . . . . .
C88 C 0.50886(19) 1.2124(2) 0.6496(5) 0.240(5) Uani 1 1 d . U . . .
H88A H 0.513814 1.212302 0.687185 0.360 Uiso 1 1 calc R U . . .
H88B H 0.511986 1.249115 0.638042 0.360 Uiso 1 1 calc R U . . .
H88C H 0.525407 1.187689 0.640574 0.360 Uiso 1 1 calc R U . . .
C89 C 0.4594(2) 1.2095(2) 0.5622(3) 0.184(3) Uani 1 1 d . U . . .
H89A H 0.478392 1.198392 0.548228 0.276 Uiso 1 1 calc R U . . .
H89B H 0.455889 1.248787 0.558095 0.276 Uiso 1 1 calc R U . . .
H89C H 0.437182 1.190871 0.543362 0.276 Uiso 1 1 calc R U . . .
C90 C 0.44529(14) 1.22276(15) 0.6484(2) 0.1286(19) Uani 1 1 d . . . . .
H90A H 0.452247 1.209699 0.684678 0.154 Uiso 1 1 calc R U . . .
H90B H 0.451542 1.261728 0.650246 0.154 Uiso 1 1 calc R U . . .
C91 C 0.40383(13) 1.21994(17) 0.6274(2) 0.1087(14) Uani 1 1 d . . . . .
C92 C 0.38865(17) 1.2629(2) 0.5831(2) 0.1385(19) Uani 1 1 d . . . . .
H92A H 0.402584 1.296374 0.591955 0.208 Uiso 1 1 calc R U . . .
H92B H 0.363581 1.270452 0.579390 0.208 Uiso 1 1 calc R U . . .
H92C H 0.390311 1.248514 0.550411 0.208 Uiso 1 1 calc R U . . .
C93 C 0.3902(3) 1.2383(3) 0.6730(4) 0.206(4) Uani 1 1 d . . . . .
H93A H 0.396552 1.210868 0.700421 0.309 Uiso 1 1 calc R U . . .
H93B H 0.364163 1.242714 0.660153 0.309 Uiso 1 1 calc R U . . .
H93C H 0.401354 1.272928 0.686972 0.309 Uiso 1 1 calc R U . . .
C94 C 0.38972(14) 1.1627(2) 0.6075(3) 0.154(2) Uani 1 1 d . . . . .
H94A H 0.397834 1.152989 0.578205 0.231 Uiso 1 1 calc R U . . .
H94B H 0.363536 1.162780 0.596315 0.231 Uiso 1 1 calc R U . . .
H94C H 0.398876 1.136290 0.635440 0.231 Uiso 1 1 calc R U . . .
C95 C 0.41971(8) 0.94514(12) 0.68396(15) 0.0727(9) Uani 1 1 d . . . . .
C96 C 0.41374(9) 0.92789(13) 0.72980(16) 0.0782(9) Uani 1 1 d . . . . .
H96 H 0.426504 0.897504 0.747912 0.094 Uiso 1 1 calc R U . . .
C97 C 0.38927(9) 0.95467(13) 0.74938(16) 0.0819(9) Uani 1 1 d . . . . .
H97 H 0.385767 0.941915 0.780289 0.098 Uiso 1 1 calc R U . . .
C98 C 0.36964(9) 1.00073(14) 0.72349(17) 0.0834(10) Uani 1 1 d . . . . .
C99 C 0.37386(9) 1.01539(14) 0.67577(17) 0.0830(10) Uani 1 1 d . . . . .
H99 H 0.359952 1.044230 0.656434 0.100 Uiso 1 1 calc R U . . .
C100 C 0.39824(9) 0.98833(13) 0.65595(16) 0.0793(9) Uani 1 1 d . . . . .
H100 H 0.400320 0.999078 0.623567 0.095 Uiso 1 1 calc R U . . .
C101 C 0.34508(10) 1.03268(17) 0.74874(18) 0.0938(11) Uani 1 1 d . . . . .
C102 C 0.31525(11) 0.9931(2) 0.7537(2) 0.1187(15) Uani 1 1 d . . . . .
H10A H 0.301874 0.978791 0.719413 0.178 Uiso 1 1 calc R U . . .
H10B H 0.298927 1.012666 0.767982 0.178 Uiso 1 1 calc R U . . .
H10C H 0.326310 0.963044 0.776772 0.178 Uiso 1 1 calc R U . . .
C103 C 0.32601(14) 1.0811(2) 0.7137(2) 0.1258(17) Uani 1 1 d . . . . .
H10D H 0.344001 1.105420 0.707922 0.189 Uiso 1 1 calc R U . . .
H10E H 0.311540 1.101113 0.730976 0.189 Uiso 1 1 calc R U . . .
H10F H 0.310546 1.067268 0.680422 0.189 Uiso 1 1 calc R U . . .
C104 C 0.36617(11) 1.05077(17) 0.80549(19) 0.0980(12) Uani 1 1 d . . . . .
H10G H 0.376653 1.017422 0.824520 0.118 Uiso 1 1 calc R U . . .
H10H H 0.348059 1.063663 0.820902 0.118 Uiso 1 1 calc R U . . .
C105 C 0.39698(12) 1.09458(16) 0.8196(2) 0.1022(13) Uani 1 1 d . . . . .
C106 C 0.42446(13) 1.0865(2) 0.7898(2) 0.1194(15) Uani 1 1 d . . . . .
H10I H 0.434590 1.049929 0.796391 0.179 Uiso 1 1 calc R U . . .
H10J H 0.443656 1.113277 0.801735 0.179 Uiso 1 1 calc R U . . .
H10K H 0.412388 1.091151 0.752564 0.179 Uiso 1 1 calc R U . . .
C107 C 0.41783(15) 1.0883(2) 0.8791(2) 0.1266(16) Uani 1 1 d . . . . .
H10L H 0.401707 1.096305 0.899089 0.190 Uiso 1 1 calc R U . . .
H10M H 0.438003 1.113651 0.889051 0.190 Uiso 1 1 calc R U . . .
H10N H 0.426756 1.051157 0.886296 0.190 Uiso 1 1 calc R U . . .
C108 C 0.38184(19) 1.15441(19) 0.8109(3) 0.147(2) Uani 1 1 d . . . . .
H10O H 0.370562 1.160974 0.773781 0.221 Uiso 1 1 calc R U . . .
H10P H 0.401478 1.180162 0.824764 0.221 Uiso 1 1 calc R U . . .
H10Q H 0.364119 1.159165 0.828862 0.221 Uiso 1 1 calc R U . . .
C109 C 0.38097(8) 0.80603(11) 0.67843(13) 0.0669(8) Uani 1 1 d . . . . .
C110 C 0.36266(9) 0.79331(13) 0.71337(15) 0.0750(8) Uani 1 1 d . . . . .
H110 H 0.374825 0.774293 0.744269 0.090 Uiso 1 1 calc R U . . .
C111 C 0.32649(9) 0.80813(15) 0.70368(16) 0.0838(10) Uani 1 1 d . . . . .
H111 H 0.315132 0.799215 0.728534 0.101 Uiso 1 1 calc R U . . .
C112 C 0.30695(10) 0.83555(15) 0.65852(18) 0.0883(10) Uani 1 1 d . . . . .
C113 C 0.32631(11) 0.85076(18) 0.62495(19) 0.1016(13) Uani 1 1 d . . . . .
H113 H 0.314429 0.871154 0.594823 0.122 Uiso 1 1 calc R U . . .
C114 C 0.36223(10) 0.83700(15) 0.63432(17) 0.0891(11) Uani 1 1 d . . . . .
H114 H 0.374155 0.848535 0.610887 0.107 Uiso 1 1 calc R U . . .
C115 C 0.26571(11) 0.84700(19) 0.64445(19) 0.1116(14) Uani 1 1 d D U . . .
C123 C 0.39699(8) 0.68094(11) 0.68167(13) 0.0653(7) Uani 1 1 d . . . . .
C124 C 0.40720(9) 0.63714(12) 0.71692(14) 0.0710(8) Uani 1 1 d . . . . .
H124 H 0.430256 0.637264 0.742126 0.085 Uiso 1 1 calc R U . . .
C125 C 0.38406(10) 0.59356(13) 0.71551(16) 0.0825(10) Uani 1 1 d . . . . .
H125 H 0.391499 0.565332 0.740305 0.099 Uiso 1 1 calc R U . . .
C126 C 0.34993(12) 0.59104(17) 0.67787(17) 0.0963(12) Uani 1 1 d . . . . .
C127 C 0.34021(11) 0.63298(18) 0.64153(17) 0.0971(12) Uani 1 1 d . . . . .
H127 H 0.317721 0.631390 0.615057 0.117 Uiso 1 1 calc R U . . .
C128 C 0.36307(10) 0.67793(15) 0.64309(15) 0.0814(9) Uani 1 1 d . . . . .
H128 H 0.355550 0.706029 0.618170 0.098 Uiso 1 1 calc R U . . .
C129 C 0.32305(19) 0.5444(3) 0.6782(2) 0.161(3) Uani 1 1 d . . . . .
C130 C 0.33096(17) 0.5102(2) 0.7234(2) 0.143(2) Uani 1 1 d . . . . .
H13A H 0.353655 0.491339 0.728239 0.214 Uiso 1 1 calc R U . . .
H13B H 0.311789 0.483494 0.718597 0.214 Uiso 1 1 calc R U . . .
H13C H 0.332797 0.532398 0.753905 0.214 Uiso 1 1 calc R U . . .
C131 C 0.30890(14) 0.5184(2) 0.6247(2) 0.1234(17) Uani 1 1 d . . . . .
H13D H 0.298592 0.546397 0.598680 0.185 Uiso 1 1 calc R U . . .
H13E H 0.290459 0.491727 0.624460 0.185 Uiso 1 1 calc R U . . .
H13F H 0.328544 0.500319 0.616482 0.185 Uiso 1 1 calc R U . . .
C132 C 0.28156(16) 0.5767(3) 0.6793(3) 0.140(2) Uani 1 1 d . . . . .
H13G H 0.273746 0.601077 0.648883 0.169 Uiso 1 1 calc R U . . .
H13H H 0.263331 0.547728 0.673448 0.169 Uiso 1 1 calc R U . . .
C133 C 0.27998(18) 0.6092(3) 0.7261(2) 0.151(2) Uani 1 1 d . . . . .
C134 C 0.30394(19) 0.6580(4) 0.7360(3) 0.197(4) Uani 1 1 d . . . . .
H13I H 0.328723 0.646689 0.753033 0.295 Uiso 1 1 calc R U . . .
H13J H 0.296703 0.683384 0.758518 0.295 Uiso 1 1 calc R U . . .
H13K H 0.302039 0.675779 0.703100 0.295 Uiso 1 1 calc R U . . .
C135 C 0.23843(17) 0.6352(3) 0.7051(3) 0.166(2) Uani 1 1 d . . . . .
H13L H 0.235395 0.656365 0.673575 0.249 Uiso 1 1 calc R U . . .
H13M H 0.234769 0.658760 0.731993 0.249 Uiso 1 1 calc R U . . .
H13N H 0.220931 0.605698 0.697695 0.249 Uiso 1 1 calc R U . . .
C136 C 0.28294(17) 0.5757(4) 0.7772(3) 0.188(4) Uani 1 1 d . . . . .
H13O H 0.275832 0.538056 0.767933 0.282 Uiso 1 1 calc R U . . .
H13P H 0.267145 0.591742 0.794619 0.282 Uiso 1 1 calc R U . . .
H13Q H 0.307668 0.576646 0.800448 0.282 Uiso 1 1 calc R U . . .
C32 C 0.5117(4) 0.3744(3) 0.6815(4) 0.138(4) Uani 0.500(8) 1 d D U P A 1
H32A H 0.531442 0.388233 0.710641 0.208 Uiso 0.500(8) 1 calc R U P A 1
H32B H 0.512685 0.334792 0.680928 0.208 Uiso 0.500(8) 1 calc R U P A 1
H32C H 0.488893 0.385913 0.685347 0.208 Uiso 0.500(8) 1 calc R U P A 1
C33 C 0.4817(3) 0.3833(4) 0.5836(5) 0.128(4) Uani 0.500(8) 1 d D U P A 1
H33A H 0.460815 0.400897 0.588703 0.193 Uiso 0.500(8) 1 calc R U P A 1
H33B H 0.478436 0.343904 0.582756 0.193 Uiso 0.500(8) 1 calc R U P A 1
H33C H 0.484278 0.395403 0.550678 0.193 Uiso 0.500(8) 1 calc R U P A 1
C34 C 0.5483(2) 0.3686(3) 0.6234(5) 0.109(3) Uani 0.500(8) 1 d D U P A 1
H34A H 0.541427 0.329930 0.619220 0.130 Uiso 0.500(8) 1 calc R U P A 1
H34B H 0.550251 0.380190 0.589534 0.130 Uiso 0.500(8) 1 calc R U P A 1
C46 C 0.6745(4) 0.5155(6) 0.5499(9) 0.103(5) Uani 0.436(7) 1 d D U P B 1
H46A H 0.691354 0.539920 0.574004 0.155 Uiso 0.436(7) 1 calc R U P B 1
H46B H 0.686258 0.497910 0.527448 0.155 Uiso 0.436(7) 1 calc R U P B 1
H46C H 0.666352 0.487886 0.569450 0.155 Uiso 0.436(7) 1 calc R U P B 1
C47 C 0.6600(4) 0.5913(5) 0.4870(6) 0.119(4) Uani 0.436(7) 1 d D U P B 1
H47A H 0.641927 0.616853 0.466789 0.178 Uiso 0.436(7) 1 calc R U P B 1
H47B H 0.670319 0.571704 0.463883 0.178 Uiso 0.436(7) 1 calc R U P B 1
H47C H 0.678950 0.611261 0.512888 0.178 Uiso 0.436(7) 1 calc R U P B 1
C48 C 0.6184(2) 0.5209(4) 0.4652(3) 0.099(3) Uani 0.436(7) 1 d D U P B 1
H48A H 0.634184 0.511813 0.444452 0.119 Uiso 0.436(7) 1 calc R U P B 1
H48B H 0.600831 0.547838 0.445109 0.119 Uiso 0.436(7) 1 calc R U P B 1
C49 C 0.5974(3) 0.4682(4) 0.4700(4) 0.099(3) Uani 0.436(7) 1 d D U P B 1
C50 C 0.6193(5) 0.4148(7) 0.4908(7) 0.175(6) Uani 0.436(7) 1 d D U P B 1
H50A H 0.628405 0.400048 0.463958 0.262 Uiso 0.436(7) 1 calc R U P B 1
H50B H 0.603783 0.388088 0.499379 0.262 Uiso 0.436(7) 1 calc R U P B 1
H50C H 0.639466 0.423234 0.521794 0.262 Uiso 0.436(7) 1 calc R U P B 1
C51 C 0.5742(4) 0.4558(7) 0.4127(4) 0.135(5) Uani 0.436(7) 1 d D U P B 1
H51A H 0.560077 0.487883 0.397647 0.203 Uiso 0.436(7) 1 calc R U P B 1
H51B H 0.558187 0.425395 0.412216 0.203 Uiso 0.436(7) 1 calc R U P B 1
H51C H 0.589954 0.446471 0.392505 0.203 Uiso 0.436(7) 1 calc R U P B 1
C52 C 0.5714(3) 0.4816(4) 0.5004(4) 0.112(4) Uani 0.436(7) 1 d D U P B 1
H52A H 0.584942 0.486384 0.537186 0.167 Uiso 0.436(7) 1 calc R U P B 1
H52B H 0.554299 0.451846 0.496551 0.167 Uiso 0.436(7) 1 calc R U P B 1
H52C H 0.558428 0.515096 0.486868 0.167 Uiso 0.436(7) 1 calc R U P B 1
C78 C 0.7085(2) 0.9969(4) 0.4409(3) 0.158(3) Uani 0.795(9) 1 d . U P C 1
H78A H 0.686856 1.018453 0.425839 0.237 Uiso 0.795(9) 1 calc R U P C 1
H78B H 0.710959 0.970583 0.415210 0.237 Uiso 0.795(9) 1 calc R U P C 1
H78C H 0.729423 1.020822 0.450875 0.237 Uiso 0.795(9) 1 calc R U P C 1
C79 C 0.7436(2) 0.9409(4) 0.5144(4) 0.137(3) Uani 0.795(9) 1 d . U P C 1
H79A H 0.761251 0.970116 0.524709 0.206 Uiso 0.795(9) 1 calc R U P C 1
H79B H 0.749066 0.917813 0.488658 0.206 Uiso 0.795(9) 1 calc R U P C 1
H79C H 0.744354 0.919173 0.544863 0.206 Uiso 0.795(9) 1 calc R U P C 1
C80 C 0.6769(2) 0.9232(3) 0.4776(3) 0.131(3) Uani 0.795(9) 1 d . U P C 1
H80A H 0.677708 0.903034 0.508979 0.197 Uiso 0.795(9) 1 calc R U P C 1
H80B H 0.680547 0.898146 0.451835 0.197 Uiso 0.795(9) 1 calc R U P C 1
H80C H 0.653557 0.940821 0.463480 0.197 Uiso 0.795(9) 1 calc R U P C 1
C116 C 0.2577(3) 0.9035(4) 0.6155(5) 0.118(3) Uani 0.529(6) 1 d D U P D 1
H11A H 0.277031 0.928990 0.632065 0.177 Uiso 0.529(6) 1 calc R U P D 1
H11B H 0.235024 0.917897 0.617285 0.177 Uiso 0.529(6) 1 calc R U P D 1
H11C H 0.256208 0.898626 0.579117 0.177 Uiso 0.529(6) 1 calc R U P D 1
C117 C 0.2569(2) 0.8552(5) 0.6971(3) 0.117(3) Uani 0.529(6) 1 d D U P D 1
H11D H 0.259140 0.820523 0.715313 0.175 Uiso 0.529(6) 1 calc R U P D 1
H11E H 0.232431 0.868888 0.689363 0.175 Uiso 0.529(6) 1 calc R U P D 1
H11F H 0.273684 0.881403 0.719036 0.175 Uiso 0.529(6) 1 calc R U P D 1
C118 C 0.2491(3) 0.7960(4) 0.6118(5) 0.142(3) Uani 0.529(6) 1 d D U P D 1
H11G H 0.254166 0.765699 0.636933 0.171 Uiso 0.529(6) 1 calc R U P D 1
H11H H 0.264062 0.789400 0.589330 0.171 Uiso 0.529(6) 1 calc R U P D 1
C119 C 0.2099(3) 0.7871(6) 0.5763(6) 0.212(5) Uani 0.529(6) 1 d D U P D 1
C120 C 0.1887(6) 0.7853(10) 0.6159(8) 0.275(9) Uani 0.529(6) 1 d D U P D 1
H12A H 0.163435 0.777783 0.597844 0.412 Uiso 0.529(6) 1 d R U P D 1
H12B H 0.191005 0.820063 0.634043 0.412 Uiso 0.529(6) 1 d R U P D 1
H12C H 0.198805 0.756423 0.640973 0.412 Uiso 0.529(6) 1 d R U P D 1
C121 C 0.1972(6) 0.8342(7) 0.5362(8) 0.282(9) Uani 0.529(6) 1 d D U P D 1
H12D H 0.172316 0.843410 0.532471 0.423 Uiso 0.529(6) 1 calc R U P D 1
H12E H 0.198830 0.822638 0.502643 0.423 Uiso 0.529(6) 1 calc R U P D 1
H12F H 0.212366 0.865996 0.548428 0.423 Uiso 0.529(6) 1 calc R U P D 1
C122 C 0.2067(4) 0.7322(6) 0.5479(7) 0.189(6) Uani 0.529(6) 1 d D U P D 1
H12G H 0.208712 0.738015 0.513410 0.284 Uiso 0.529(6) 1 calc R U P D 1
H12H H 0.183442 0.715808 0.544650 0.284 Uiso 0.529(6) 1 calc R U P D 1
H12I H 0.225826 0.707999 0.567792 0.284 Uiso 0.529(6) 1 calc R U P D 1
C1A C 0.2464(4) 0.8098(8) 0.6744(8) 0.186(6) Uani 0.471(6) 1 d D U P D 2
H1AA H 0.263475 0.799306 0.707886 0.278 Uiso 0.471(6) 1 calc R U P D 2
H1AB H 0.237246 0.777251 0.653874 0.278 Uiso 0.471(6) 1 calc R U P D 2
H1AC H 0.226517 0.829735 0.680102 0.278 Uiso 0.471(6) 1 calc R U P D 2
C2A C 0.2590(4) 0.9074(5) 0.6539(8) 0.167(6) Uani 0.471(6) 1 d D U P D 2
H2AA H 0.268988 0.915494 0.690921 0.250 Uiso 0.471(6) 1 calc R U P D 2
H2AB H 0.233254 0.914539 0.642123 0.250 Uiso 0.471(6) 1 calc R U P D 2
H2AC H 0.270580 0.930316 0.634501 0.250 Uiso 0.471(6) 1 calc R U P D 2
C3A C 0.2418(3) 0.8379(5) 0.5858(4) 0.150(4) Uani 0.471(6) 1 d D U P D 2
H3AA H 0.219491 0.858881 0.579451 0.180 Uiso 0.471(6) 1 calc R U P D 2
H3AB H 0.254767 0.853317 0.563290 0.180 Uiso 0.471(6) 1 calc R U P D 2
C4A C 0.2314(4) 0.7776(5) 0.5680(6) 0.173(5) Uani 0.471(6) 1 d D U P D 2
C5A C 0.2632(3) 0.7359(5) 0.5821(7) 0.184(6) Uani 0.471(6) 1 d D U P D 2
H5AA H 0.283949 0.752581 0.575790 0.277 Uiso 0.471(6) 1 d R U P D 2
H5AB H 0.255929 0.703661 0.560220 0.277 Uiso 0.471(6) 1 d R U P D 2
H5AC H 0.269449 0.725451 0.618600 0.277 Uiso 0.471(6) 1 d R U P D 2
C6A C 0.2163(6) 0.7892(11) 0.5081(7) 0.251(9) Uani 0.471(6) 1 d D U P D 2
H6AA H 0.190496 0.782241 0.495662 0.377 Uiso 0.471(6) 1 calc R U P D 2
H6AB H 0.228167 0.765458 0.489775 0.377 Uiso 0.471(6) 1 calc R U P D 2
H6AC H 0.220788 0.827109 0.501458 0.377 Uiso 0.471(6) 1 calc R U P D 2
C7A C 0.2004(4) 0.7458(9) 0.5815(9) 0.195(7) Uani 0.471(6) 1 d D U P D 2
H7AA H 0.207656 0.735226 0.618071 0.292 Uiso 0.471(6) 1 d R U P D 2
H7AB H 0.195116 0.713196 0.559771 0.292 Uiso 0.471(6) 1 d R U P D 2
H7AC H 0.179006 0.768576 0.573381 0.292 Uiso 0.471(6) 1 d R U P D 2
C8A C 0.4774(3) 0.3873(3) 0.6331(7) 0.134(4) Uani 0.500(8) 1 d D U P A 2
H8AA H 0.479004 0.389237 0.669694 0.201 Uiso 0.500(8) 1 calc R U P A 2
H8AB H 0.469189 0.351224 0.619511 0.201 Uiso 0.500(8) 1 calc R U P A 2
H8AC H 0.460484 0.414661 0.613446 0.201 Uiso 0.500(8) 1 calc R U P A 2
C9A C 0.5061(4) 0.3806(3) 0.5669(3) 0.123(4) Uani 0.500(8) 1 d D U P A 2
H9AA H 0.484748 0.399763 0.545681 0.185 Uiso 0.500(8) 1 calc R U P A 2
H9AB H 0.501963 0.341424 0.563528 0.185 Uiso 0.500(8) 1 calc R U P A 2
H9AC H 0.526433 0.389985 0.555204 0.185 Uiso 0.500(8) 1 calc R U P A 2
C10A C 0.5472(2) 0.3695(4) 0.6636(5) 0.119(3) Uani 0.500(8) 1 d D U P A 2
H10R H 0.540066 0.331062 0.663526 0.142 Uiso 0.500(8) 1 calc R U P A 2
H10S H 0.549811 0.383462 0.698737 0.142 Uiso 0.500(8) 1 calc R U P A 2
C11A C 0.6401(3) 0.5764(3) 0.4643(3) 0.101(3) Uani 0.564(7) 1 d D U P B 2
H11I H 0.615339 0.586347 0.445361 0.152 Uiso 0.564(7) 1 calc R U P B 2
H11J H 0.649024 0.551440 0.443318 0.152 Uiso 0.564(7) 1 calc R U P B 2
H11K H 0.654966 0.609137 0.471589 0.152 Uiso 0.564(7) 1 calc R U P B 2
C12A C 0.6798(4) 0.5327(7) 0.5526(7) 0.133(6) Uani 0.564(7) 1 d D U P B 2
H12J H 0.693530 0.565549 0.565904 0.199 Uiso 0.564(7) 1 calc R U P B 2
H12K H 0.692087 0.511208 0.533253 0.199 Uiso 0.564(7) 1 calc R U P B 2
H12L H 0.677454 0.511210 0.581697 0.199 Uiso 0.564(7) 1 calc R U P B 2
C13A C 0.6104(2) 0.5003(3) 0.5026(3) 0.104(2) Uani 0.564(7) 1 d D U P B 2
H13R H 0.612610 0.483038 0.536346 0.125 Uiso 0.564(7) 1 calc R U P B 2
H13S H 0.587260 0.519900 0.492348 0.125 Uiso 0.564(7) 1 calc R U P B 2
C14A C 0.6050(3) 0.4527(4) 0.4634(4) 0.119(3) Uani 0.564(7) 1 d D U P B 2
C15A C 0.5935(3) 0.4718(5) 0.4057(4) 0.129(3) Uani 0.564(7) 1 d D U P B 2
H15A H 0.614498 0.484891 0.397523 0.193 Uiso 0.564(7) 1 calc R U P B 2
H15B H 0.575943 0.501051 0.400502 0.193 Uiso 0.564(7) 1 calc R U P B 2
H15C H 0.582835 0.441301 0.382941 0.193 Uiso 0.564(7) 1 calc R U P B 2
C16A C 0.5784(3) 0.4094(4) 0.4701(4) 0.134(3) Uani 0.564(7) 1 d D U P B 2
H16A H 0.556620 0.427265 0.471816 0.201 Uiso 0.564(7) 1 calc R U P B 2
H16B H 0.589386 0.389151 0.502234 0.201 Uiso 0.564(7) 1 calc R U P B 2
H16C H 0.572353 0.384437 0.440636 0.201 Uiso 0.564(7) 1 calc R U P B 2
C17A C 0.6414(3) 0.4208(4) 0.4754(5) 0.139(4) Uani 0.564(7) 1 d D U P B 2
H17A H 0.637648 0.388011 0.454087 0.208 Uiso 0.564(7) 1 calc R U P B 2
H17B H 0.649949 0.410704 0.512152 0.208 Uiso 0.564(7) 1 calc R U P B 2
H17C H 0.659181 0.443895 0.467568 0.208 Uiso 0.564(7) 1 calc R U P B 2
C18A C 0.6973(7) 0.9104(6) 0.5158(10) 0.118(8) Uani 0.205(9) 1 d D U P C 2
H18A H 0.715470 0.904580 0.549561 0.176 Uiso 0.205(9) 1 calc R U P C 2
H18B H 0.697538 0.879949 0.492824 0.176 Uiso 0.205(9) 1 calc R U P C 2
H18C H 0.673700 0.913103 0.520236 0.176 Uiso 0.205(9) 1 calc R U P C 2
C19A C 0.7463(3) 0.9626(15) 0.4945(12) 0.139(10) Uani 0.205(9) 1 d D U P C 2
H19A H 0.752430 0.994438 0.477602 0.208 Uiso 0.205(9) 1 calc R U P C 2
H19B H 0.750498 0.929673 0.477163 0.208 Uiso 0.205(9) 1 calc R U P C 2
H19C H 0.761107 0.961814 0.530968 0.208 Uiso 0.205(9) 1 calc R U P C 2
C20A C 0.6810(6) 0.9648(10) 0.4332(5) 0.124(8) Uani 0.205(9) 1 d D U P C 2
H20A H 0.660778 0.940538 0.429826 0.187 Uiso 0.205(9) 1 calc R U P C 2
H20B H 0.694565 0.951964 0.410938 0.187 Uiso 0.205(9) 1 calc R U P C 2
H20C H 0.672198 1.001517 0.422768 0.187 Uiso 0.205(9) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C137 1.696(10) . ?
Cl2 C137 1.764(10) . ?
Cl3 C137 1.656(9) . ?
C137 H137 0.9800 . ?
C1 C2 1.392(4) . ?
C1 C18 1.474(4) . ?
C1 C25 1.475(4) . ?
C2 C3 1.493(4) . ?
C2 C39 1.471(4) . ?
C3 C4 1.407(4) . ?
C3 C19 1.447(4) . ?
C4 C5 1.493(4) . ?
C4 C23 1.453(4) . ?
C5 C6 1.383(4) . ?
C5 C53 1.477(4) . ?
C6 C7 1.473(4) . ?
C6 C67 1.482(4) . ?
C7 C8 1.414(4) . ?
C7 C23 1.397(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.418(5) . ?
C9 C10 1.492(4) . ?
C9 C24 1.388(4) . ?
C10 C11 1.372(4) . ?
C10 C81 1.498(4) . ?
C11 C12 1.495(4) . ?
C11 C95 1.475(4) . ?
C12 C13 1.400(4) . ?
C12 C24 1.447(4) . ?
C13 C14 1.494(4) . ?
C13 C21 1.453(4) . ?
C14 C15 1.386(4) . ?
C14 C109 1.473(4) . ?
C15 C16 1.488(4) . ?
C15 C123 1.471(4) . ?
C16 C17 1.408(4) . ?
C16 C21 1.385(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.426(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.378(4) . ?
C20 C22 1.388(4) . ?
C22 C23 1.367(4) . ?
C22 C24 1.373(4) . ?
C25 C26 1.378(5) . ?
C25 C30 1.389(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(6) . ?
C28 C29 1.371(6) . ?
C28 C31 1.542(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.588(8) . ?
C31 C33 1.487(8) . ?
C31 C34 1.512(11) . ?
C31 C8A 1.527(8) . ?
C31 C9A 1.606(8) . ?
C31 C10A 1.480(8) . ?
C35 C36 1.538(7) . ?
C35 C37 1.518(7) . ?
C35 C38 1.518(6) . ?
C35 C34 1.470(8) . ?
C35 C10A 1.543(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.392(4) . ?
C39 C44 1.375(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(5) . ?
C42 C43 1.386(5) . ?
C42 C45 1.539(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.527(9) . ?
C45 C47 1.587(9) . ?
C45 C48 1.524(7) . ?
C45 C11A 1.518(7) . ?
C45 C12A 1.534(9) . ?
C45 C13A 1.638(7) . ?
C53 C54 1.382(5) . ?
C53 C58 1.392(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.377(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.378(6) . ?
C56 C57 1.400(6) . ?
C56 C59 1.542(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.375(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.522(7) . ?
C59 C61 1.563(8) . ?
C59 C62 1.541(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.578(7) . ?
C63 C64 1.516(8) . ?
C63 C65 1.523(7) . ?
C63 C66 1.522(6) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.388(5) . ?
C67 C72 1.377(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.377(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.394(5) . ?
C70 C71 1.358(5) . ?
C70 C73 1.551(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.392(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.578(7) . ?
C73 C75 1.479(7) . ?
C73 C76 1.595(7) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.594(7) . ?
C77 C78 1.565(8) . ?
C77 C79 1.513(9) . ?
C77 C80 1.475(8) . ?
C77 C18A 1.571(9) . ?
C77 C19A 1.534(10) . ?
C77 C20A 1.530(9) . ?
C81 C82 1.363(6) . ?
C81 C86 1.394(5) . ?
C82 H82 0.9300 . ?
C82 C83 1.399(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.342(7) . ?
C84 C85 1.396(7) . ?
C84 C87 1.545(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.384(5) . ?
C86 H86 0.9300 . ?
C87 C88 1.481(9) . ?
C87 C89 1.590(11) . ?
C87 C90 1.531(9) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.522(7) . ?
C91 C92 1.541(7) . ?
C91 C93 1.540(9) . ?
C91 C94 1.519(7) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.380(5) . ?
C95 C100 1.394(5) . ?
C96 H96 0.9300 . ?
C96 C97 1.379(5) . ?
C97 H97 0.9300 . ?
C97 C98 1.400(5) . ?
C98 C99 1.381(6) . ?
C98 C101 1.537(5) . ?
C99 H99 0.9300 . ?
C99 C100 1.384(5) . ?
C100 H100 0.9300 . ?
C101 C102 1.537(6) . ?
C101 C103 1.533(6) . ?
C101 C104 1.537(6) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C104 H10G 0.9700 . ?
C104 H10H 0.9700 . ?
C104 C105 1.548(6) . ?
C105 C106 1.529(6) . ?
C105 C107 1.543(7) . ?
C105 C108 1.550(6) . ?
C106 H10I 0.9600 . ?
C106 H10J 0.9600 . ?
C106 H10K 0.9600 . ?
C107 H10L 0.9600 . ?
C107 H10M 0.9600 . ?
C107 H10N 0.9600 . ?
C108 H10O 0.9600 . ?
C108 H10P 0.9600 . ?
C108 H10Q 0.9600 . ?
C109 C110 1.373(4) . ?
C109 C114 1.388(5) . ?
C110 H110 0.9300 . ?
C110 C111 1.386(5) . ?
C111 H111 0.9300 . ?
C111 C112 1.372(5) . ?
C112 C113 1.388(6) . ?
C112 C115 1.542(5) . ?
C113 H113 0.9300 . ?
C113 C114 1.372(5) . ?
C114 H114 0.9300 . ?
C115 C116 1.552(8) . ?
C115 C117 1.561(8) . ?
C115 C118 1.527(8) . ?
C115 C1A 1.545(9) . ?
C115 C2A 1.518(9) . ?
C115 C3A 1.559(9) . ?
C123 C124 1.388(4) . ?
C123 C128 1.387(5) . ?
C124 H124 0.9300 . ?
C124 C125 1.375(4) . ?
C125 H125 0.9300 . ?
C125 C126 1.382(6) . ?
C126 C127 1.370(6) . ?
C126 C129 1.534(5) . ?
C127 H127 0.9300 . ?
C127 C128 1.393(5) . ?
C128 H128 0.9300 . ?
C129 C130 1.414(8) . ?
C129 C131 1.495(7) . ?
C129 C132 1.792(10) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C132 H13G 0.9700 . ?
C132 H13H 0.9700 . ?
C132 C133 1.494(8) . ?
C133 C134 1.470(9) . ?
C133 C135 1.648(10) . ?
C133 C136 1.559(10) . ?
C134 H13I 0.9600 . ?
C134 H13J 0.9600 . ?
C134 H13K 0.9600 . ?
C135 H13L 0.9600 . ?
C135 H13M 0.9600 . ?
C135 H13N 0.9600 . ?
C136 H13O 0.9600 . ?
C136 H13P 0.9600 . ?
C136 H13Q 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.538(9) . ?
C49 C50 1.548(9) . ?
C49 C51 1.534(9) . ?
C49 C52 1.515(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C116 H11A 0.9600 . ?
C116 H11B 0.9600 . ?
C116 H11C 0.9600 . ?
C117 H11D 0.9600 . ?
C117 H11E 0.9600 . ?
C117 H11F 0.9600 . ?
C118 H11G 0.9700 . ?
C118 H11H 0.9700 . ?
C118 C119 1.527(9) . ?
C119 C120 1.528(9) . ?
C119 C121 1.532(9) . ?
C119 C122 1.513(9) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9601 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C122 H12G 0.9600 . ?
C122 H12H 0.9600 . ?
C122 H12I 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.547(9) . ?
C4A C5A 1.540(9) . ?
C4A C6A 1.544(9) . ?
C4A C7A 1.559(9) . ?
C5A H5AA 0.9602 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9601 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9598 . ?
C7A H7AB 0.9605 . ?
C7A H7AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10R 0.9700 . ?
C10A H10S 0.9700 . ?
C11A H11I 0.9600 . ?
C11A H11J 0.9600 . ?
C11A H11K 0.9600 . ?
C12A H12J 0.9600 . ?
C12A H12K 0.9600 . ?
C12A H12L 0.9600 . ?
C13A H13R 0.9700 . ?
C13A H13S 0.9700 . ?
C13A C14A 1.526(8) . ?
C14A C15A 1.531(9) . ?
C14A C16A 1.517(9) . ?
C14A C17A 1.546(9) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C137 Cl2 108.2(5) . . ?
Cl1 C137 H137 105.8 . . ?
Cl2 C137 H137 105.8 . . ?
Cl3 C137 Cl1 114.9(6) . . ?
Cl3 C137 Cl2 115.3(6) . . ?
Cl3 C137 H137 105.8 . . ?
C2 C1 C18 110.1(2) . . ?
C2 C1 C25 127.8(3) . . ?
C18 C1 C25 122.0(2) . . ?
C1 C2 C3 108.4(2) . . ?
C1 C2 C39 122.3(2) . . ?
C39 C2 C3 129.1(2) . . ?
C4 C3 C2 139.3(3) . . ?
C4 C3 C19 116.8(2) . . ?
C19 C3 C2 103.3(2) . . ?
C3 C4 C5 140.8(3) . . ?
C3 C4 C23 115.7(3) . . ?
C23 C4 C5 103.0(2) . . ?
C6 C5 C4 108.7(3) . . ?
C6 C5 C53 125.1(3) . . ?
C53 C5 C4 125.7(3) . . ?
C5 C6 C7 110.3(3) . . ?
C5 C6 C67 127.4(3) . . ?
C7 C6 C67 122.2(3) . . ?
C8 C7 C6 136.7(3) . . ?
C23 C7 C6 104.4(3) . . ?
C23 C7 C8 118.8(3) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 137.3(3) . . ?
C24 C9 C8 119.4(3) . . ?
C24 C9 C10 103.3(3) . . ?
C9 C10 C81 122.2(3) . . ?
C11 C10 C9 110.7(2) . . ?
C11 C10 C81 126.9(3) . . ?
C10 C11 C12 108.6(3) . . ?
C10 C11 C95 125.4(3) . . ?
C95 C11 C12 125.4(3) . . ?
C13 C12 C11 139.9(3) . . ?
C13 C12 C24 116.7(2) . . ?
C24 C12 C11 102.8(2) . . ?
C12 C13 C14 139.6(3) . . ?
C12 C13 C21 116.1(3) . . ?
C21 C13 C14 103.5(2) . . ?
C15 C14 C13 108.6(2) . . ?
C15 C14 C109 121.5(3) . . ?
C109 C14 C13 129.8(2) . . ?
C14 C15 C16 109.8(2) . . ?
C14 C15 C123 129.0(3) . . ?
C123 C15 C16 121.1(2) . . ?
C17 C16 C15 133.7(3) . . ?
C21 C16 C15 104.9(2) . . ?
C21 C16 C17 120.0(3) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C1 134.5(2) . . ?
C19 C18 C1 104.6(2) . . ?
C19 C18 C17 119.5(2) . . ?
C18 C19 C3 113.4(2) . . ?
C20 C19 C3 125.2(2) . . ?
C20 C19 C18 120.0(3) . . ?
C19 C20 C22 117.7(3) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 C22 118.1(3) . . ?
C16 C21 C13 113.0(3) . . ?
C20 C21 C13 125.2(2) . . ?
C20 C21 C16 120.2(2) . . ?
C23 C22 C20 118.9(3) . . ?
C23 C22 C24 121.6(3) . . ?
C24 C22 C20 118.6(3) . . ?
C7 C23 C4 112.8(3) . . ?
C22 C23 C4 125.5(3) . . ?
C22 C23 C7 120.5(3) . . ?
C9 C24 C12 113.9(3) . . ?
C22 C24 C9 120.2(3) . . ?
C22 C24 C12 125.0(3) . . ?
C26 C25 C1 123.4(3) . . ?
C26 C25 C30 117.5(3) . . ?
C30 C25 C1 119.1(3) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.9(4) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C31 121.4(4) . . ?
C29 C28 C27 117.0(3) . . ?
C29 C28 C31 121.6(4) . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.9(4) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C29 120.7(3) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C28 C31 C32 110.0(4) . . ?
C28 C31 C9A 108.4(4) . . ?
C33 C31 C28 110.4(5) . . ?
C33 C31 C32 109.2(8) . . ?
C33 C31 C34 111.6(7) . . ?
C34 C31 C28 113.1(5) . . ?
C34 C31 C32 102.4(7) . . ?
C8A C31 C28 105.1(4) . . ?
C8A C31 C9A 98.4(8) . . ?
C10A C31 C28 111.6(5) . . ?
C10A C31 C8A 119.1(7) . . ?
C10A C31 C9A 113.1(7) . . ?
C36 C35 C10A 124.3(8) . . ?
C37 C35 C36 100.1(7) . . ?
C37 C35 C10A 92.0(6) . . ?
C38 C35 C36 111.5(7) . . ?
C38 C35 C37 113.7(6) . . ?
C38 C35 C10A 112.4(5) . . ?
C34 C35 C36 92.2(7) . . ?
C34 C35 C37 127.8(7) . . ?
C34 C35 C38 108.0(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C2 120.2(3) . . ?
C44 C39 C2 122.1(3) . . ?
C44 C39 C40 117.2(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.5(3) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C45 120.8(3) . . ?
C43 C42 C41 116.7(3) . . ?
C43 C42 C45 122.5(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 H43 119.2 . . ?
C39 C44 C43 121.4(3) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C42 C45 C47 104.3(5) . . ?
C42 C45 C13A 95.8(4) . . ?
C46 C45 C42 113.7(10) . . ?
C46 C45 C47 102.3(12) . . ?
C48 C45 C42 120.7(5) . . ?
C48 C45 C46 116.0(8) . . ?
C48 C45 C47 94.7(7) . . ?
C11A C45 C42 111.1(4) . . ?
C11A C45 C12A 116.3(10) . . ?
C11A C45 C13A 107.8(5) . . ?
C12A C45 C42 107.1(8) . . ?
C12A C45 C13A 116.9(8) . . ?
C54 C53 C5 121.2(3) . . ?
C54 C53 C58 116.8(3) . . ?
C58 C53 C5 121.9(3) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(3) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 118.8 . . ?
C54 C55 C56 122.3(4) . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C57 116.4(3) . . ?
C55 C56 C59 124.2(4) . . ?
C57 C56 C59 119.3(4) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(4) . . ?
C58 C57 H57 119.4 . . ?
C53 C58 H58 119.2 . . ?
C57 C58 C53 121.7(4) . . ?
C57 C58 H58 119.2 . . ?
C56 C59 C61 108.4(4) . . ?
C60 C59 C56 111.1(4) . . ?
C60 C59 C61 105.6(4) . . ?
C60 C59 C62 115.1(4) . . ?
C62 C59 C56 111.8(3) . . ?
C62 C59 C61 104.2(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 106.2 . . ?
C59 C62 H62B 106.2 . . ?
C59 C62 C63 124.3(4) . . ?
H62A C62 H62B 106.4 . . ?
C63 C62 H62A 106.2 . . ?
C63 C62 H62B 106.2 . . ?
C64 C63 C62 112.8(4) . . ?
C64 C63 C65 110.3(5) . . ?
C64 C63 C66 110.3(5) . . ?
C65 C63 C62 103.4(4) . . ?
C66 C63 C62 111.0(4) . . ?
C66 C63 C65 108.9(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C6 121.2(3) . . ?
C72 C67 C6 122.5(3) . . ?
C72 C67 C68 116.4(3) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.5(3) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 119.2 . . ?
C68 C69 C70 121.5(3) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C73 120.0(3) . . ?
C71 C70 C69 117.1(3) . . ?
C71 C70 C73 122.9(4) . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.4(4) . . ?
C72 C71 H71 119.3 . . ?
C67 C72 C71 122.0(4) . . ?
C67 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C70 C73 C74 106.8(3) . . ?
C70 C73 C76 109.3(3) . . ?
C74 C73 C76 98.8(4) . . ?
C75 C73 C70 113.1(4) . . ?
C75 C73 C74 104.2(4) . . ?
C75 C73 C76 122.2(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 107.9 . . ?
C73 C76 H76B 107.9 . . ?
H76A C76 H76B 107.2 . . ?
C77 C76 C73 117.6(4) . . ?
C77 C76 H76A 107.9 . . ?
C77 C76 H76B 107.9 . . ?
C78 C77 C76 108.8(5) . . ?
C79 C77 C76 100.6(5) . . ?
C79 C77 C78 103.3(6) . . ?
C80 C77 C76 117.4(4) . . ?
C80 C77 C78 112.7(5) . . ?
C80 C77 C79 112.6(6) . . ?
C18A C77 C76 101.7(9) . . ?
C19A C77 C76 103.1(14) . . ?
C19A C77 C18A 106.4(11) . . ?
C20A C77 C76 127.0(11) . . ?
C20A C77 C18A 105.5(10) . . ?
C20A C77 C19A 111.4(12) . . ?
C82 C81 C10 123.3(3) . . ?
C82 C81 C86 117.6(3) . . ?
C86 C81 C10 119.0(3) . . ?
C81 C82 H82 119.5 . . ?
C81 C82 C83 121.0(4) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 118.7 . . ?
C84 C83 C82 122.6(5) . . ?
C84 C83 H83 118.7 . . ?
C83 C84 C85 116.4(3) . . ?
C83 C84 C87 123.0(5) . . ?
C85 C84 C87 120.3(5) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 C84 122.2(4) . . ?
C86 C85 H85 118.9 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 119.9(4) . . ?
C85 C86 H86 120.0 . . ?
C84 C87 C89 109.1(6) . . ?
C88 C87 C84 106.6(4) . . ?
C88 C87 C89 108.9(7) . . ?
C88 C87 C90 109.6(7) . . ?
C90 C87 C84 112.9(5) . . ?
C90 C87 C89 109.6(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 106.2 . . ?
C87 C90 H90B 106.2 . . ?
H90A C90 H90B 106.4 . . ?
C91 C90 C87 124.7(5) . . ?
C91 C90 H90A 106.2 . . ?
C91 C90 H90B 106.2 . . ?
C90 C91 C92 110.6(4) . . ?
C90 C91 C93 106.3(6) . . ?
C93 C91 C92 105.6(4) . . ?
C94 C91 C90 112.9(4) . . ?
C94 C91 C92 109.8(5) . . ?
C94 C91 C93 111.3(6) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C11 120.5(3) . . ?
C96 C95 C100 117.5(3) . . ?
C100 C95 C11 121.6(3) . . ?
C95 C96 H96 119.2 . . ?
C97 C96 C95 121.5(3) . . ?
C97 C96 H96 119.2 . . ?
C96 C97 H97 119.5 . . ?
C96 C97 C98 121.1(4) . . ?
C98 C97 H97 119.5 . . ?
C97 C98 C101 119.8(4) . . ?
C99 C98 C97 117.0(3) . . ?
C99 C98 C101 123.1(3) . . ?
C98 C99 H99 119.1 . . ?
C98 C99 C100 121.8(3) . . ?
C100 C99 H99 119.1 . . ?
C95 C100 H100 119.6 . . ?
C99 C100 C95 120.7(4) . . ?
C99 C100 H100 119.6 . . ?
C98 C101 C102 108.1(3) . . ?
C98 C101 C104 111.5(3) . . ?
C103 C101 C98 111.2(4) . . ?
C103 C101 C102 107.5(4) . . ?
C103 C101 C104 112.6(4) . . ?
C104 C101 C102 105.6(4) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 106.3 . . ?
C101 C104 H10H 106.3 . . ?
C101 C104 C105 124.0(4) . . ?
H10G C104 H10H 106.4 . . ?
C105 C104 H10G 106.3 . . ?
C105 C104 H10H 106.3 . . ?
C104 C105 C108 112.2(4) . . ?
C106 C105 C104 113.3(3) . . ?
C106 C105 C107 107.5(4) . . ?
C106 C105 C108 109.5(4) . . ?
C107 C105 C104 107.0(4) . . ?
C107 C105 C108 107.0(4) . . ?
C105 C106 H10I 109.5 . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
H10I C106 H10J 109.5 . . ?
H10I C106 H10K 109.5 . . ?
H10J C106 H10K 109.5 . . ?
C105 C107 H10L 109.5 . . ?
C105 C107 H10M 109.5 . . ?
C105 C107 H10N 109.5 . . ?
H10L C107 H10M 109.5 . . ?
H10L C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
C105 C108 H10O 109.5 . . ?
C105 C108 H10P 109.5 . . ?
C105 C108 H10Q 109.5 . . ?
H10O C108 H10P 109.5 . . ?
H10O C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C110 C109 C14 122.0(3) . . ?
C110 C109 C114 117.0(3) . . ?
C114 C109 C14 120.7(3) . . ?
C109 C110 H110 119.2 . . ?
C109 C110 C111 121.6(3) . . ?
C111 C110 H110 119.2 . . ?
C110 C111 H111 119.0 . . ?
C112 C111 C110 122.0(3) . . ?
C112 C111 H111 119.0 . . ?
C111 C112 C113 115.8(3) . . ?
C111 C112 C115 122.5(3) . . ?
C113 C112 C115 121.6(4) . . ?
C112 C113 H113 118.6 . . ?
C114 C113 C112 122.8(4) . . ?
C114 C113 H113 118.6 . . ?
C109 C114 H114 119.7 . . ?
C113 C114 C109 120.6(3) . . ?
C113 C114 H114 119.7 . . ?
C112 C115 C116 107.8(5) . . ?
C112 C115 C117 108.0(4) . . ?
C112 C115 C1A 113.7(6) . . ?
C112 C115 C3A 117.0(6) . . ?
C116 C115 C117 105.7(6) . . ?
C118 C115 C112 102.0(5) . . ?
C118 C115 C116 116.5(7) . . ?
C118 C115 C117 116.3(7) . . ?
C1A C115 C3A 102.0(10) . . ?
C2A C115 C112 110.5(7) . . ?
C2A C115 C1A 109.8(11) . . ?
C2A C115 C3A 103.0(9) . . ?
C124 C123 C15 119.1(3) . . ?
C128 C123 C15 123.4(3) . . ?
C128 C123 C124 117.4(3) . . ?
C123 C124 H124 119.2 . . ?
C125 C124 C123 121.6(3) . . ?
C125 C124 H124 119.2 . . ?
C124 C125 H125 119.5 . . ?
C124 C125 C126 121.1(3) . . ?
C126 C125 H125 119.5 . . ?
C125 C126 C129 121.3(4) . . ?
C127 C126 C125 117.7(3) . . ?
C127 C126 C129 120.9(4) . . ?
C126 C127 H127 119.1 . . ?
C126 C127 C128 121.9(4) . . ?
C128 C127 H127 119.1 . . ?
C123 C128 C127 120.3(3) . . ?
C123 C128 H128 119.9 . . ?
C127 C128 H128 119.9 . . ?
C126 C129 C132 107.0(5) . . ?
C130 C129 C126 118.2(4) . . ?
C130 C129 C131 118.7(5) . . ?
C130 C129 C132 101.1(5) . . ?
C131 C129 C126 110.3(4) . . ?
C131 C129 C132 98.2(5) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 107.0 . . ?
C129 C132 H13H 107.0 . . ?
H13G C132 H13H 106.8 . . ?
C133 C132 C129 121.2(5) . . ?
C133 C132 H13G 107.0 . . ?
C133 C132 H13H 107.0 . . ?
C132 C133 C135 102.3(5) . . ?
C132 C133 C136 116.5(7) . . ?
C134 C133 C132 112.5(5) . . ?
C134 C133 C135 104.2(7) . . ?
C134 C133 C136 113.1(6) . . ?
C136 C133 C135 106.6(5) . . ?
C133 C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
H13I C134 H13J 109.5 . . ?
H13I C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C133 C135 H13L 109.5 . . ?
C133 C135 H13M 109.5 . . ?
C133 C135 H13N 109.5 . . ?
H13L C135 H13M 109.5 . . ?
H13L C135 H13N 109.5 . . ?
H13M C135 H13N 109.5 . . ?
C133 C136 H13O 109.5 . . ?
C133 C136 H13P 109.5 . . ?
C133 C136 H13Q 109.5 . . ?
H13O C136 H13P 109.5 . . ?
H13O C136 H13Q 109.5 . . ?
H13P C136 H13Q 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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 104.8 . . ?
C31 C34 H34B 104.8 . . ?
C35 C34 C31 129.9(8) . . ?
C35 C34 H34A 104.8 . . ?
C35 C34 H34B 104.8 . . ?
H34A C34 H34B 105.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 107.8 . . ?
C45 C48 H48B 107.8 . . ?
C45 C48 C49 117.9(7) . . ?
H48A C48 H48B 107.2 . . ?
C49 C48 H48A 107.8 . . ?
C49 C48 H48B 107.8 . . ?
C48 C49 C50 118.4(11) . . ?
C51 C49 C48 103.5(9) . . ?
C51 C49 C50 105.8(9) . . ?
C52 C49 C48 109.1(8) . . ?
C52 C49 C50 111.6(10) . . ?
C52 C49 C51 107.4(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C115 C118 H11G 105.2 . . ?
C115 C118 H11H 105.2 . . ?
C115 C118 C119 128.4(9) . . ?
H11G C118 H11H 105.9 . . ?
C119 C118 H11G 105.2 . . ?
C119 C118 H11H 105.2 . . ?
C118 C119 C120 102.7(13) . . ?
C118 C119 C121 111.2(13) . . ?
C120 C119 C121 112.3(12) . . ?
C122 C119 C118 110.0(10) . . ?
C122 C119 C120 110.1(11) . . ?
C122 C119 C121 110.2(11) . . ?
C119 C120 H12A 110.1 . . ?
C119 C120 H12B 110.0 . . ?
C119 C120 H12C 108.4 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C119 C122 H12G 109.5 . . ?
C119 C122 H12H 109.5 . . ?
C119 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C115 C1A H1AA 109.5 . . ?
C115 C1A H1AB 109.5 . . ?
C115 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C115 C2A H2AA 109.5 . . ?
C115 C2A H2AB 109.5 . . ?
C115 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C115 C3A H3AA 108.0 . . ?
C115 C3A H3AB 108.0 . . ?
H3AA C3A H3AB 107.3 . . ?
C4A C3A C115 117.1(10) . . ?
C4A C3A H3AA 108.0 . . ?
C4A C3A H3AB 108.0 . . ?
C3A C4A C7A 122.6(14) . . ?
C5A C4A C3A 115.6(11) . . ?
C5A C4A C6A 112.4(11) . . ?
C5A C4A C7A 103.5(10) . . ?
C6A C4A C3A 97.0(14) . . ?
C6A C4A C7A 105.3(11) . . ?
C4A C5A H5AA 109.2 . . ?
C4A C5A H5AB 109.1 . . ?
C4A C5A H5AC 110.0 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C7A H7AA 111.6 . . ?
C4A C7A H7AB 107.2 . . ?
C4A C7A H7AC 109.6 . . ?
H7AA C7A H7AB 109.4 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.4 . . ?
C31 C8A H8AA 109.5 . . ?
C31 C8A H8AB 109.5 . . ?
C31 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C31 C9A H9AA 109.5 . . ?
C31 C9A H9AB 109.5 . . ?
C31 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C31 C10A C35 126.7(8) . . ?
C31 C10A H10R 105.6 . . ?
C31 C10A H10S 105.6 . . ?
C35 C10A H10R 105.6 . . ?
C35 C10A H10S 105.6 . . ?
H10R C10A H10S 106.1 . . ?
C45 C11A H11I 109.5 . . ?
C45 C11A H11J 109.5 . . ?
C45 C11A H11K 109.5 . . ?
H11I C11A H11J 109.5 . . ?
H11I C11A H11K 109.5 . . ?
H11J C11A H11K 109.5 . . ?
C45 C12A H12J 109.5 . . ?
C45 C12A H12K 109.5 . . ?
C45 C12A H12L 109.5 . . ?
H12J C12A H12K 109.5 . . ?
H12J C12A H12L 109.5 . . ?
H12K C12A H12L 109.5 . . ?
C45 C13A H13R 105.3 . . ?
C45 C13A H13S 105.3 . . ?
H13R C13A H13S 106.0 . . ?
C14A C13A C45 128.1(7) . . ?
C14A C13A H13R 105.3 . . ?
C14A C13A H13S 105.3 . . ?
C13A C14A C15A 113.2(8) . . ?
C13A C14A C17A 108.6(7) . . ?
C15A C14A C17A 108.2(9) . . ?
C16A C14A C13A 112.9(7) . . ?
C16A C14A C15A 109.7(8) . . ?
C16A C14A C17A 103.8(9) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C77 C18A H18A 109.5 . . ?
C77 C18A H18B 109.5 . . ?
C77 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C77 C19A H19A 109.5 . . ?
C77 C19A H19B 109.5 . . ?
C77 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C77 C20A H20A 109.5 . . ?
C77 C20A H20B 109.5 . . ?
C77 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 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
C1 C2 C3 C4 -169.0(4) . . . . ?
C1 C2 C3 C19 1.1(4) . . . . ?
C1 C2 C39 C40 -56.4(4) . . . . ?
C1 C2 C39 C44 115.6(4) . . . . ?
C1 C18 C19 C3 3.8(4) . . . . ?
C1 C18 C19 C20 170.9(3) . . . . ?
C1 C25 C26 C27 178.3(3) . . . . ?
C1 C25 C30 C29 -177.4(3) . . . . ?
C2 C1 C18 C17 162.8(4) . . . . ?
C2 C1 C18 C19 -2.9(4) . . . . ?
C2 C1 C25 C26 -44.2(5) . . . . ?
C2 C1 C25 C30 135.4(4) . . . . ?
C2 C3 C4 C5 -5.7(8) . . . . ?
C2 C3 C4 C23 164.2(4) . . . . ?
C2 C3 C19 C18 -3.1(4) . . . . ?
C2 C3 C19 C20 -169.5(3) . . . . ?
C2 C39 C40 C41 168.8(3) . . . . ?
C2 C39 C44 C43 -168.1(3) . . . . ?
C3 C2 C39 C40 128.1(4) . . . . ?
C3 C2 C39 C44 -59.9(5) . . . . ?
C3 C4 C5 C6 165.4(4) . . . . ?
C3 C4 C5 C53 -22.7(7) . . . . ?
C3 C4 C23 C7 -164.9(3) . . . . ?
C3 C4 C23 C22 2.6(5) . . . . ?
C3 C19 C20 C21 161.4(3) . . . . ?
C3 C19 C20 C22 1.5(5) . . . . ?
C4 C3 C19 C18 169.6(3) . . . . ?
C4 C3 C19 C20 3.2(5) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C4 C5 C6 C67 176.3(4) . . . . ?
C4 C5 C53 C54 -35.3(5) . . . . ?
C4 C5 C53 C58 148.9(3) . . . . ?
C5 C4 C23 C7 8.6(4) . . . . ?
C5 C4 C23 C22 176.0(3) . . . . ?
C5 C6 C7 C8 -172.3(4) . . . . ?
C5 C6 C7 C23 4.7(4) . . . . ?
C5 C6 C67 C68 -59.8(5) . . . . ?
C5 C6 C67 C72 122.0(5) . . . . ?
C5 C53 C54 C55 -172.7(3) . . . . ?
C5 C53 C58 C57 171.8(3) . . . . ?
C6 C5 C53 C54 135.3(4) . . . . ?
C6 C5 C53 C58 -40.5(5) . . . . ?
C6 C7 C8 C9 174.6(4) . . . . ?
C6 C7 C23 C4 -8.4(4) . . . . ?
C6 C7 C23 C22 -176.5(3) . . . . ?
C6 C67 C68 C69 -179.3(3) . . . . ?
C6 C67 C72 C71 -179.8(4) . . . . ?
C7 C6 C67 C68 115.6(4) . . . . ?
C7 C6 C67 C72 -62.6(5) . . . . ?
C7 C8 C9 C10 -176.1(4) . . . . ?
C7 C8 C9 C24 1.6(5) . . . . ?
C8 C7 C23 C4 169.3(3) . . . . ?
C8 C7 C23 C22 1.2(5) . . . . ?
C8 C9 C10 C11 172.3(4) . . . . ?
C8 C9 C10 C81 -12.6(7) . . . . ?
C8 C9 C24 C12 -169.5(3) . . . . ?
C8 C9 C24 C22 -0.1(5) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C9 C10 C11 C95 172.5(3) . . . . ?
C9 C10 C81 C82 54.8(5) . . . . ?
C9 C10 C81 C86 -122.4(4) . . . . ?
C10 C9 C24 C12 8.9(4) . . . . ?
C10 C9 C24 C22 178.3(3) . . . . ?
C10 C11 C12 C13 -165.8(4) . . . . ?
C10 C11 C12 C24 4.4(4) . . . . ?
C10 C11 C95 C96 -133.8(4) . . . . ?
C10 C11 C95 C100 39.2(5) . . . . ?
C10 C81 C82 C83 178.6(4) . . . . ?
C10 C81 C86 C85 179.8(3) . . . . ?
C11 C10 C81 C82 -131.0(4) . . . . ?
C11 C10 C81 C86 51.9(5) . . . . ?
C11 C12 C13 C14 7.8(8) . . . . ?
C11 C12 C13 C21 175.8(4) . . . . ?
C11 C12 C24 C9 -8.5(4) . . . . ?
C11 C12 C24 C22 -177.4(4) . . . . ?
C11 C95 C96 C97 168.9(3) . . . . ?
C11 C95 C100 C99 -168.4(3) . . . . ?
C12 C11 C95 C96 36.8(5) . . . . ?
C12 C11 C95 C100 -150.2(3) . . . . ?
C12 C13 C14 C15 168.1(4) . . . . ?
C12 C13 C14 C109 -7.7(7) . . . . ?
C12 C13 C21 C16 -169.6(3) . . . . ?
C12 C13 C21 C20 -3.9(5) . . . . ?
C13 C12 C24 C9 164.4(3) . . . . ?
C13 C12 C24 C22 -4.5(5) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C13 C14 C15 C123 -176.5(3) . . . . ?
C13 C14 C109 C110 -127.9(4) . . . . ?
C13 C14 C109 C114 59.2(5) . . . . ?
C14 C13 C21 C16 2.4(4) . . . . ?
C14 C13 C21 C20 168.1(3) . . . . ?
C14 C15 C16 C17 -163.9(3) . . . . ?
C14 C15 C16 C21 2.3(4) . . . . ?
C14 C15 C123 C124 -134.0(4) . . . . ?
C14 C15 C123 C128 49.7(5) . . . . ?
C14 C109 C110 C111 -169.7(3) . . . . ?
C14 C109 C114 C113 169.0(4) . . . . ?
C15 C14 C109 C110 56.8(5) . . . . ?
C15 C14 C109 C114 -116.1(4) . . . . ?
C15 C16 C17 C18 164.0(3) . . . . ?
C15 C16 C21 C13 -2.9(4) . . . . ?
C15 C16 C21 C20 -169.4(3) . . . . ?
C15 C123 C124 C125 -179.6(3) . . . . ?
C15 C123 C128 C127 178.1(3) . . . . ?
C16 C15 C123 C124 50.8(4) . . . . ?
C16 C15 C123 C128 -125.6(3) . . . . ?
C16 C17 C18 C1 -164.4(3) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C16 C21 C13 165.6(3) . . . . ?
C17 C16 C21 C20 -0.9(5) . . . . ?
C17 C18 C19 C3 -164.5(3) . . . . ?
C17 C18 C19 C20 2.6(5) . . . . ?
C18 C1 C2 C3 1.1(4) . . . . ?
C18 C1 C2 C39 -175.2(3) . . . . ?
C18 C1 C25 C26 134.2(3) . . . . ?
C18 C1 C25 C30 -46.3(5) . . . . ?
C18 C19 C20 C21 -4.2(5) . . . . ?
C18 C19 C20 C22 -164.0(3) . . . . ?
C19 C3 C4 C5 -174.8(4) . . . . ?
C19 C3 C4 C23 -4.9(5) . . . . ?
C19 C20 C21 C13 -161.4(3) . . . . ?
C19 C20 C21 C16 3.3(5) . . . . ?
C19 C20 C22 C23 -4.2(5) . . . . ?
C19 C20 C22 C24 164.6(3) . . . . ?
C20 C22 C23 C4 2.2(6) . . . . ?
C20 C22 C23 C7 168.8(3) . . . . ?
C20 C22 C24 C9 -169.4(3) . . . . ?
C20 C22 C24 C12 -1.1(6) . . . . ?
C21 C13 C14 C15 -0.9(4) . . . . ?
C21 C13 C14 C109 -176.6(3) . . . . ?
C21 C16 C17 C18 -0.5(5) . . . . ?
C21 C20 C22 C23 -164.7(3) . . . . ?
C21 C20 C22 C24 4.1(5) . . . . ?
C22 C20 C21 C13 -1.6(5) . . . . ?
C22 C20 C21 C16 163.1(3) . . . . ?
C23 C4 C5 C6 -5.2(4) . . . . ?
C23 C4 C5 C53 166.7(3) . . . . ?
C23 C7 C8 C9 -2.1(5) . . . . ?
C23 C22 C24 C9 -0.9(5) . . . . ?
C23 C22 C24 C12 167.3(3) . . . . ?
C24 C9 C10 C11 -5.7(4) . . . . ?
C24 C9 C10 C81 169.4(4) . . . . ?
C24 C12 C13 C14 -161.5(4) . . . . ?
C24 C12 C13 C21 6.5(5) . . . . ?
C24 C22 C23 C4 -166.2(3) . . . . ?
C24 C22 C23 C7 0.3(5) . . . . ?
C25 C1 C2 C3 179.6(3) . . . . ?
C25 C1 C2 C39 3.3(5) . . . . ?
C25 C1 C18 C17 -15.9(6) . . . . ?
C25 C1 C18 C19 178.4(3) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C26 C25 C30 C29 2.2(5) . . . . ?
C26 C27 C28 C29 2.0(6) . . . . ?
C26 C27 C28 C31 -178.3(4) . . . . ?
C27 C28 C29 C30 -1.0(6) . . . . ?
C27 C28 C31 C32 179.3(7) . . . . ?
C27 C28 C31 C33 -60.2(8) . . . . ?
C27 C28 C31 C34 65.6(7) . . . . ?
C27 C28 C31 C8A -117.6(8) . . . . ?
C27 C28 C31 C9A -13.2(8) . . . . ?
C27 C28 C31 C10A 111.9(7) . . . . ?
C28 C29 C30 C25 -1.1(6) . . . . ?
C28 C31 C34 C35 58.7(11) . . . . ?
C28 C31 C10A C35 -66.5(11) . . . . ?
C29 C28 C31 C32 -1.0(8) . . . . ?
C29 C28 C31 C33 119.5(8) . . . . ?
C29 C28 C31 C34 -114.8(6) . . . . ?
C29 C28 C31 C8A 62.0(8) . . . . ?
C29 C28 C31 C9A 166.4(6) . . . . ?
C29 C28 C31 C10A -68.4(7) . . . . ?
C30 C25 C26 C27 -1.2(5) . . . . ?
C31 C28 C29 C30 179.3(4) . . . . ?
C36 C35 C34 C31 179.7(10) . . . . ?
C36 C35 C10A C31 -83.2(11) . . . . ?
C37 C35 C34 C31 75.2(11) . . . . ?
C37 C35 C10A C31 173.1(10) . . . . ?
C38 C35 C34 C31 -66.8(11) . . . . ?
C38 C35 C10A C31 56.3(12) . . . . ?
C39 C2 C3 C4 7.0(7) . . . . ?
C39 C2 C3 C19 177.1(3) . . . . ?
C39 C40 C41 C42 0.1(5) . . . . ?
C40 C39 C44 C43 4.0(5) . . . . ?
C40 C41 C42 C43 2.9(5) . . . . ?
C40 C41 C42 C45 -173.9(3) . . . . ?
C41 C42 C43 C44 -2.5(5) . . . . ?
C41 C42 C45 C46 -26.0(10) . . . . ?
C41 C42 C45 C47 -136.6(7) . . . . ?
C41 C42 C45 C48 118.9(5) . . . . ?
C41 C42 C45 C11A -170.9(5) . . . . ?
C41 C42 C45 C12A -42.9(9) . . . . ?
C41 C42 C45 C13A 77.5(5) . . . . ?
C42 C43 C44 C39 -1.1(5) . . . . ?
C42 C45 C48 C49 -78.5(9) . . . . ?
C42 C45 C13A C14A 168.9(8) . . . . ?
C43 C42 C45 C46 157.5(10) . . . . ?
C43 C42 C45 C47 46.8(7) . . . . ?
C43 C42 C45 C48 -57.7(6) . . . . ?
C43 C42 C45 C11A 12.6(6) . . . . ?
C43 C42 C45 C12A 140.5(9) . . . . ?
C43 C42 C45 C13A -99.1(5) . . . . ?
C44 C39 C40 C41 -3.6(5) . . . . ?
C45 C42 C43 C44 174.3(3) . . . . ?
C45 C48 C49 C50 -69.3(12) . . . . ?
C45 C48 C49 C51 174.0(8) . . . . ?
C45 C48 C49 C52 59.8(11) . . . . ?
C45 C13A C14A C15A -67.0(12) . . . . ?
C45 C13A C14A C16A 167.6(8) . . . . ?
C45 C13A C14A C17A 53.1(12) . . . . ?
C53 C5 C6 C7 -171.5(3) . . . . ?
C53 C5 C6 C67 4.3(6) . . . . ?
C53 C54 C55 C56 0.9(6) . . . . ?
C54 C53 C58 C57 -4.1(5) . . . . ?
C54 C55 C56 C57 -4.1(6) . . . . ?
C54 C55 C56 C59 174.7(3) . . . . ?
C55 C56 C57 C58 3.3(5) . . . . ?
C55 C56 C59 C60 16.8(6) . . . . ?
C55 C56 C59 C61 132.4(5) . . . . ?
C55 C56 C59 C62 -113.4(5) . . . . ?
C56 C57 C58 C53 0.9(5) . . . . ?
C56 C59 C62 C63 56.9(6) . . . . ?
C57 C56 C59 C60 -164.4(4) . . . . ?
C57 C56 C59 C61 -48.8(5) . . . . ?
C57 C56 C59 C62 65.4(5) . . . . ?
C58 C53 C54 C55 3.3(5) . . . . ?
C59 C56 C57 C58 -175.6(3) . . . . ?
C59 C62 C63 C64 53.5(6) . . . . ?
C59 C62 C63 C65 172.7(4) . . . . ?
C59 C62 C63 C66 -70.7(6) . . . . ?
C60 C59 C62 C63 -71.1(5) . . . . ?
C61 C59 C62 C63 173.7(4) . . . . ?
C67 C6 C7 C8 11.6(7) . . . . ?
C67 C6 C7 C23 -171.4(3) . . . . ?
C67 C68 C69 C70 -1.6(5) . . . . ?
C68 C67 C72 C71 1.9(6) . . . . ?
C68 C69 C70 C71 3.2(5) . . . . ?
C68 C69 C70 C73 -178.9(3) . . . . ?
C69 C70 C71 C72 -2.3(6) . . . . ?
C69 C70 C73 C74 -59.7(5) . . . . ?
C69 C70 C73 C75 -173.9(4) . . . . ?
C69 C70 C73 C76 46.3(5) . . . . ?
C70 C71 C72 C67 -0.2(7) . . . . ?
C70 C73 C76 C77 72.5(5) . . . . ?
C71 C70 C73 C74 118.1(5) . . . . ?
C71 C70 C73 C75 3.9(6) . . . . ?
C71 C70 C73 C76 -135.9(4) . . . . ?
C72 C67 C68 C69 -1.0(5) . . . . ?
C73 C70 C71 C72 179.8(4) . . . . ?
C73 C76 C77 C78 87.5(5) . . . . ?
C73 C76 C77 C79 -164.4(5) . . . . ?
C73 C76 C77 C80 -41.8(7) . . . . ?
C73 C76 C77 C18A -84.4(10) . . . . ?
C73 C76 C77 C19A 165.5(12) . . . . ?
C73 C76 C77 C20A 35.5(13) . . . . ?
C74 C73 C76 C77 -176.1(4) . . . . ?
C75 C73 C76 C77 -63.0(6) . . . . ?
C81 C10 C11 C12 -174.1(4) . . . . ?
C81 C10 C11 C95 -2.3(6) . . . . ?
C81 C82 C83 C84 1.4(7) . . . . ?
C82 C81 C86 C85 2.5(5) . . . . ?
C82 C83 C84 C85 3.3(7) . . . . ?
C82 C83 C84 C87 176.7(4) . . . . ?
C83 C84 C85 C86 -5.0(6) . . . . ?
C83 C84 C87 C88 -94.5(8) . . . . ?
C83 C84 C87 C89 23.0(7) . . . . ?
C83 C84 C87 C90 145.1(5) . . . . ?
C84 C85 C86 C81 2.2(6) . . . . ?
C84 C87 C90 C91 -69.6(7) . . . . ?
C85 C84 C87 C88 78.6(8) . . . . ?
C85 C84 C87 C89 -163.9(5) . . . . ?
C85 C84 C87 C90 -41.7(7) . . . . ?
C86 C81 C82 C83 -4.3(6) . . . . ?
C87 C84 C85 C86 -178.6(4) . . . . ?
C87 C90 C91 C92 -83.3(6) . . . . ?
C87 C90 C91 C93 162.5(5) . . . . ?
C87 C90 C91 C94 40.2(7) . . . . ?
C88 C87 C90 C91 171.8(5) . . . . ?
C89 C87 C90 C91 52.2(6) . . . . ?
C95 C11 C12 C13 22.4(7) . . . . ?
C95 C11 C12 C24 -167.5(3) . . . . ?
C95 C96 C97 C98 -0.3(5) . . . . ?
C96 C95 C100 C99 4.8(5) . . . . ?
C96 C97 C98 C99 4.7(5) . . . . ?
C96 C97 C98 C101 -174.8(3) . . . . ?
C97 C98 C99 C100 -4.3(5) . . . . ?
C97 C98 C101 C102 -61.9(5) . . . . ?
C97 C98 C101 C103 -179.6(4) . . . . ?
C97 C98 C101 C104 53.8(5) . . . . ?
C98 C99 C100 C95 -0.4(5) . . . . ?
C98 C101 C104 C105 67.9(5) . . . . ?
C99 C98 C101 C102 118.7(4) . . . . ?
C99 C98 C101 C103 1.0(6) . . . . ?
C99 C98 C101 C104 -125.6(4) . . . . ?
C100 C95 C96 C97 -4.4(5) . . . . ?
C101 C98 C99 C100 175.1(3) . . . . ?
C101 C104 C105 C106 -45.8(5) . . . . ?
C101 C104 C105 C107 -164.1(4) . . . . ?
C101 C104 C105 C108 78.8(5) . . . . ?
C102 C101 C104 C105 -174.9(3) . . . . ?
C103 C101 C104 C105 -57.9(5) . . . . ?
C109 C14 C15 C16 175.3(3) . . . . ?
C109 C14 C15 C123 -0.4(5) . . . . ?
C109 C110 C111 C112 0.9(6) . . . . ?
C110 C109 C114 C113 -4.2(6) . . . . ?
C110 C111 C112 C113 -4.2(6) . . . . ?
C110 C111 C112 C115 173.5(4) . . . . ?
C111 C112 C113 C114 3.4(7) . . . . ?
C111 C112 C115 C116 146.0(6) . . . . ?
C111 C112 C115 C117 32.2(7) . . . . ?
C111 C112 C115 C118 -90.9(7) . . . . ?
C111 C112 C115 C1A -18.8(12) . . . . ?
C111 C112 C115 C2A 105.2(10) . . . . ?
C111 C112 C115 C3A -137.4(7) . . . . ?
C112 C113 C114 C109 0.8(7) . . . . ?
C112 C115 C118 C119 -165.8(13) . . . . ?
C112 C115 C3A C4A 78.9(12) . . . . ?
C113 C112 C115 C116 -36.4(8) . . . . ?
C113 C112 C115 C117 -150.2(6) . . . . ?
C113 C112 C115 C118 86.7(7) . . . . ?
C113 C112 C115 C1A 158.8(11) . . . . ?
C113 C112 C115 C2A -77.2(11) . . . . ?
C113 C112 C115 C3A 40.2(8) . . . . ?
C114 C109 C110 C111 3.4(5) . . . . ?
C115 C112 C113 C114 -174.4(4) . . . . ?
C115 C118 C119 C120 -67.9(17) . . . . ?
C115 C118 C119 C121 52.5(19) . . . . ?
C115 C118 C119 C122 174.9(13) . . . . ?
C115 C3A C4A C5A -49.7(17) . . . . ?
C115 C3A C4A C6A -168.7(12) . . . . ?
C115 C3A C4A C7A 78.1(16) . . . . ?
C123 C15 C16 C17 12.2(5) . . . . ?
C123 C15 C16 C21 178.4(3) . . . . ?
C123 C124 C125 C126 1.7(5) . . . . ?
C124 C123 C128 C127 1.7(5) . . . . ?
C124 C125 C126 C127 1.0(6) . . . . ?
C124 C125 C126 C129 -176.2(5) . . . . ?
C125 C126 C127 C128 -2.3(7) . . . . ?
C125 C126 C129 C130 12.1(9) . . . . ?
C125 C126 C129 C131 -129.2(5) . . . . ?
C125 C126 C129 C132 125.1(5) . . . . ?
C126 C127 C128 C123 1.0(6) . . . . ?
C126 C129 C132 C133 -66.5(6) . . . . ?
C127 C126 C129 C130 -165.0(6) . . . . ?
C127 C126 C129 C131 53.7(8) . . . . ?
C127 C126 C129 C132 -52.0(6) . . . . ?
C128 C123 C124 C125 -3.0(5) . . . . ?
C129 C126 C127 C128 174.9(5) . . . . ?
C129 C132 C133 C134 62.7(9) . . . . ?
C129 C132 C133 C135 173.9(5) . . . . ?
C129 C132 C133 C136 -70.2(6) . . . . ?
C130 C129 C132 C133 57.8(6) . . . . ?
C131 C129 C132 C133 179.3(5) . . . . ?
C32 C31 C34 C35 -59.5(11) . . . . ?
C33 C31 C34 C35 -176.2(9) . . . . ?
C46 C45 C48 C49 65.6(15) . . . . ?
C47 C45 C48 C49 171.8(9) . . . . ?
C116 C115 C118 C119 -48.7(17) . . . . ?
C117 C115 C118 C119 77.0(15) . . . . ?
C1A C115 C3A C4A -45.8(13) . . . . ?
C2A C115 C3A C4A -159.7(12) . . . . ?
C8A C31 C10A C35 170.8(8) . . . . ?
C9A C31 C10A C35 56.0(11) . . . . ?
C11A C45 C13A C14A 54.6(10) . . . . ?
C12A C45 C13A C14A -78.6(13) . . . . ?

_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 1.984
_oxdiff_exptl_absorpt_empirical_full_min 0.416
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_8762
_database_code_depnum_ccdc_archive 'CCDC 2353623'
loop_
_audit_author_name
_audit_author_address
'binbin liu'
;beijing university of chemistry technology
China
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-03
_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         
'C136 H158, 0.5[], 0.125[], 0.25[], 0.062[], 0.062[]'
_chemical_formula_sum            'C136 H158'
_chemical_formula_weight         1792.61
_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'

_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           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   46.521(2)
_cell_length_b                   45.590(2)
_cell_length_c                   24.322(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     51585(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2687
_cell_measurement_temperature    117.40(14)
_cell_measurement_theta_max      19.4360
_cell_measurement_theta_min      3.3460
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15584
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1906
_diffrn_reflns_av_unetI/netI     0.1357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91128
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.40(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00   26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -77.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -99.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   21.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -57.0000  150.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000  150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0045705000
_diffrn_orient_matrix_UB_12      0.0088614000
_diffrn_orient_matrix_UB_13      0.0222894000
_diffrn_orient_matrix_UB_21      0.0144738000
_diffrn_orient_matrix_UB_22      -0.0039418000
_diffrn_orient_matrix_UB_23      -0.0053635000
_diffrn_orient_matrix_UB_31      0.0013529000
_diffrn_orient_matrix_UB_32      0.0121503000
_diffrn_orient_matrix_UB_33      -0.0180029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5799
_reflns_number_total             11478
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11478
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.2174
_refine_ls_R_factor_gt           0.1200
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.3108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43A-C41 = C44-C41 = C42A-C41 = C42-C41 = C44A-C41 = C43-C41 = C59A-C57 = C59-
 C57 = C58A-C57 = C58-C57 = C60A-C57 = C60-C57
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C41, C42A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C58 \\sim C59 \\sim C60 \\sim C60A \\sim C59A \\sim C58A \\sim C57: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C44A \\sim C43A \\sim C42A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
5. Others
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(2)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(2)
 Fixed Y: C59A(0.333529)
6.a Riding coordinates:
 C60A(H60D,H60E,H60F), C42A(H42D,H42E,H42F)
6.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C48(H48A,H48B), C56(H56A,H56B), C64(H64A,H64B)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C10(H10), C12(H12), C15(H15), C17(H17), C20(H20), C22(H22),
 C25(H25), C27(H27), C28(H28)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C59A(H59D,H59E,H59F), C44A(H44D,H44E,H44F),
 C43A(H43D,H43E,H43F), C58A(H58D,H58E,H58F)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.40692(9) 0.33952(9) 0.41813(19) 0.0359(11) Uani 1 1 d . . . . .
C2 C 0.37850(10) 0.34104(10) 0.40254(17) 0.0377(12) Uani 1 1 d . . . . .
C3 C 0.35689(9) 0.33909(9) 0.44035(18) 0.0323(11) Uani 1 1 d . . . . .
C4 C 0.36282(9) 0.33805(8) 0.49672(18) 0.0301(10) Uani 1 1 d . . . . .
C5 C 0.39232(9) 0.33546(8) 0.51313(18) 0.0321(11) Uani 1 1 d . . . . .
H5 H 0.397088 0.333750 0.550972 0.038 Uiso 1 1 calc R U . . .
C6 C 0.41433(9) 0.33546(9) 0.47294(18) 0.0332(11) Uani 1 1 d . . . . .
C7 C 0.44542(9) 0.32802(9) 0.4701(2) 0.0378(12) Uani 1 1 d . . . . .
C8 C 0.46234(9) 0.31538(10) 0.51057(18) 0.0369(11) Uani 1 1 d . . . . .
C9 C 0.45675(10) 0.31721(10) 0.56743(19) 0.0418(12) Uani 1 1 d . . . . .
H9 H 0.441619 0.329502 0.579957 0.050 Uiso 1 1 calc R U . . .
C10 C 0.47276(11) 0.30154(11) 0.6057(2) 0.0533(14) Uani 1 1 d . . . . .
H10 H 0.468761 0.303784 0.643731 0.064 Uiso 1 1 calc R U . . .
C11 C 0.49495(11) 0.28226(11) 0.5888(2) 0.0522(14) Uani 1 1 d . . . . .
C12 C 0.50130(10) 0.28149(10) 0.5337(2) 0.0484(13) Uani 1 1 d . . . . .
H12 H 0.517074 0.269771 0.522203 0.058 Uiso 1 1 calc R U . . .
C13 C 0.48602(9) 0.29689(10) 0.49338(19) 0.0398(12) Uani 1 1 d . . . . .
C14 C 0.49287(9) 0.29474(10) 0.43544(18) 0.0362(11) Uani 1 1 d . . . . .
C15 C 0.51134(9) 0.27270(10) 0.4168(2) 0.0436(12) Uani 1 1 d . . . . .
H15 H 0.519032 0.259275 0.442769 0.052 Uiso 1 1 calc R U . . .
C16 C 0.51895(10) 0.26956(10) 0.3618(2) 0.0443(12) Uani 1 1 d . . . . .
C17 C 0.50940(9) 0.29153(10) 0.32590(19) 0.0415(12) Uani 1 1 d . . . . .
H17 H 0.515907 0.291087 0.288891 0.050 Uiso 1 1 calc R U . . .
C18 C 0.49089(9) 0.31394(9) 0.34164(19) 0.0386(12) Uani 1 1 d . . . . .
C19 C 0.48947(9) 0.33808(10) 0.29896(18) 0.0382(11) Uani 1 1 d . . . . .
C20 C 0.51570(10) 0.35178(10) 0.29024(19) 0.0437(12) Uani 1 1 d . . . . .
H20 H 0.530368 0.349656 0.317119 0.052 Uiso 1 1 calc R U . . .
C21 C 0.52142(10) 0.36877(10) 0.2429(2) 0.0472(13) Uani 1 1 d . . . . .
C22 C 0.50121(10) 0.36935(10) 0.2015(2) 0.0468(13) Uani 1 1 d . . . . .
H22 H 0.505820 0.378733 0.167793 0.056 Uiso 1 1 calc R U . . .
C23 C 0.47420(9) 0.35659(9) 0.20775(18) 0.0347(11) Uani 1 1 d . . . . .
C24 C 0.45303(9) 0.35531(9) 0.16328(19) 0.0349(11) Uani 1 1 d . . . . .
C25 C 0.46102(10) 0.36208(10) 0.1083(2) 0.0439(12) Uani 1 1 d . . . . .
H25 H 0.480133 0.368420 0.101349 0.053 Uiso 1 1 calc R U . . .
C26 C 0.44221(10) 0.35984(10) 0.0644(2) 0.0440(12) Uani 1 1 d . . . . .
C27 C 0.41413(10) 0.35081(10) 0.0761(2) 0.0461(13) Uani 1 1 d . . . . .
H27 H 0.400873 0.348597 0.046677 0.055 Uiso 1 1 calc R U . . .
C28 C 0.40517(10) 0.34504(9) 0.12863(19) 0.0404(12) Uani 1 1 d . . . . .
H28 H 0.385622 0.340108 0.135139 0.048 Uiso 1 1 calc R U . . .
C29 C 0.42451(9) 0.34633(9) 0.17322(18) 0.0338(11) Uani 1 1 d . . . . .
C30 C 0.41632(9) 0.33939(9) 0.22833(18) 0.0331(11) Uani 1 1 d . . . . .
C31 C 0.43716(9) 0.33761(8) 0.27000(18) 0.0325(11) Uani 1 1 d . . . . .
C32 C 0.42301(9) 0.33725(8) 0.32382(18) 0.0319(11) Uani 1 1 d . . . . .
C33 C 0.42997(9) 0.33682(8) 0.37887(18) 0.0318(11) Uani 1 1 d . . . . .
C34 C 0.45449(9) 0.32902(9) 0.41436(19) 0.0357(11) Uani 1 1 d . . . . .
C35 C 0.48012(9) 0.31362(9) 0.39642(18) 0.0334(11) Uani 1 1 d . . . . .
C36 C 0.46689(9) 0.34353(9) 0.25970(18) 0.0357(11) Uani 1 1 d . . . . .
C37 C 0.51039(13) 0.26364(13) 0.6317(2) 0.0719(18) Uani 1 1 d . . . . .
C38 C 0.52332(14) 0.28540(16) 0.6774(3) 0.102(2) Uani 1 1 d . . . . .
H38A H 0.536419 0.299390 0.659825 0.153 Uiso 1 1 calc R U . . .
H38B H 0.533829 0.274003 0.704994 0.153 Uiso 1 1 calc R U . . .
H38C H 0.507589 0.296090 0.695184 0.153 Uiso 1 1 calc R U . . .
C39 C 0.53727(14) 0.24857(17) 0.6082(3) 0.105(3) Uani 1 1 d . . . . .
H39A H 0.531644 0.235386 0.578231 0.157 Uiso 1 1 calc R U . . .
H39B H 0.546754 0.237251 0.637238 0.157 Uiso 1 1 calc R U . . .
H39C H 0.550552 0.263464 0.594082 0.157 Uiso 1 1 calc R U . . .
C40 C 0.48895(15) 0.24380(15) 0.6616(3) 0.091(2) Uani 1 1 d . . . . .
H40A H 0.475896 0.256885 0.682355 0.109 Uiso 1 1 calc R U . . .
H40B H 0.500078 0.232595 0.689184 0.109 Uiso 1 1 calc R U . . .
C41 C 0.46905(15) 0.22065(15) 0.6301(3) 0.097(2) Uani 1 1 d D U . . .
C42 C 0.4573(4) 0.2015(3) 0.6769(5) 0.132(5) Uani 0.721(17) 1 d D U P A 1
H42A H 0.441802 0.189016 0.662735 0.198 Uiso 0.721(17) 1 calc R U P A 1
H42B H 0.449720 0.214124 0.706150 0.198 Uiso 0.721(17) 1 calc R U P A 1
H42C H 0.472725 0.189214 0.691557 0.198 Uiso 0.721(17) 1 calc R U P A 1
C43 C 0.4867(3) 0.2030(3) 0.5887(5) 0.114(5) Uani 0.721(17) 1 d D U P A 1
H43A H 0.474719 0.187412 0.573025 0.171 Uiso 0.721(17) 1 calc R U P A 1
H43B H 0.503309 0.194281 0.607275 0.171 Uiso 0.721(17) 1 calc R U P A 1
H43C H 0.493336 0.215997 0.559227 0.171 Uiso 0.721(17) 1 calc R U P A 1
C44 C 0.4447(3) 0.2373(3) 0.6020(6) 0.096(4) Uani 0.721(17) 1 d D U P A 1
H44A H 0.452789 0.251302 0.575667 0.144 Uiso 0.721(17) 1 calc R U P A 1
H44B H 0.433427 0.247805 0.629656 0.144 Uiso 0.721(17) 1 calc R U P A 1
H44C H 0.432300 0.223343 0.582515 0.144 Uiso 0.721(17) 1 calc R U P A 1
C45 C 0.53421(11) 0.24113(11) 0.3433(2) 0.0530(14) Uani 1 1 d . . . . .
C46 C 0.54306(13) 0.24280(13) 0.2826(2) 0.0772(19) Uani 1 1 d . . . . .
H46A H 0.525953 0.245894 0.259824 0.116 Uiso 1 1 calc R U . . .
H46B H 0.552429 0.224426 0.271878 0.116 Uiso 1 1 calc R U . . .
H46C H 0.556447 0.259164 0.277389 0.116 Uiso 1 1 calc R U . . .
C47 C 0.51166(12) 0.21733(12) 0.3475(3) 0.080(2) Uani 1 1 d . . . . .
H47A H 0.504749 0.216109 0.385540 0.121 Uiso 1 1 calc R U . . .
H47B H 0.520072 0.198487 0.336762 0.121 Uiso 1 1 calc R U . . .
H47C H 0.495541 0.221994 0.323110 0.121 Uiso 1 1 calc R U . . .
C48 C 0.55965(12) 0.23255(12) 0.3793(2) 0.0663(17) Uani 1 1 d . . . . .
H48A H 0.564476 0.212106 0.369184 0.080 Uiso 1 1 calc R U . . .
H48B H 0.552155 0.231778 0.417407 0.080 Uiso 1 1 calc R U . . .
C49 C 0.58846(13) 0.24898(13) 0.3827(3) 0.0737(18) Uani 1 1 d . . . . .
C50 C 0.58402(13) 0.28194(14) 0.3885(3) 0.099(2) Uani 1 1 d . . . . .
H50A H 0.575280 0.289650 0.354758 0.149 Uiso 1 1 calc R U . . .
H50B H 0.602612 0.291508 0.394559 0.149 Uiso 1 1 calc R U . . .
H50C H 0.571312 0.285874 0.419733 0.149 Uiso 1 1 calc R U . . .
C51 C 0.60755(14) 0.24247(15) 0.3331(3) 0.099(2) Uani 1 1 d . . . . .
H51A H 0.609663 0.221198 0.328910 0.148 Uiso 1 1 calc R U . . .
H51B H 0.626504 0.251356 0.338715 0.148 Uiso 1 1 calc R U . . .
H51C H 0.598731 0.250667 0.299912 0.148 Uiso 1 1 calc R U . . .
C52 C 0.60464(15) 0.23756(16) 0.4337(3) 0.113(3) Uani 1 1 d . . . . .
H52A H 0.592423 0.239687 0.466251 0.169 Uiso 1 1 calc R U . . .
H52B H 0.622339 0.248899 0.438741 0.169 Uiso 1 1 calc R U . . .
H52C H 0.609460 0.216817 0.428438 0.169 Uiso 1 1 calc R U . . .
C53 C 0.55076(11) 0.38425(12) 0.2376(2) 0.0623(15) Uani 1 1 d . . . . .
C54 C 0.55213(12) 0.40485(13) 0.1889(3) 0.083(2) Uani 1 1 d . . . . .
H54A H 0.552119 0.393423 0.154749 0.125 Uiso 1 1 calc R U . . .
H54B H 0.569764 0.416558 0.190941 0.125 Uiso 1 1 calc R U . . .
H54C H 0.535398 0.417904 0.189400 0.125 Uiso 1 1 calc R U . . .
C55 C 0.55483(12) 0.40368(14) 0.2891(3) 0.087(2) Uani 1 1 d . . . . .
H55A H 0.537711 0.415885 0.294412 0.130 Uiso 1 1 calc R U . . .
H55B H 0.571678 0.416297 0.284042 0.130 Uiso 1 1 calc R U . . .
H55C H 0.557670 0.391187 0.321406 0.130 Uiso 1 1 calc R U . . .
C56 C 0.57647(12) 0.36234(13) 0.2382(3) 0.0774(18) Uani 1 1 d . . . . .
H56A H 0.594174 0.374354 0.236269 0.093 Uiso 1 1 calc R U . . .
H56B H 0.576421 0.352948 0.274890 0.093 Uiso 1 1 calc R U . . .
C57 C 0.58015(13) 0.33746(15) 0.1959(3) 0.097(2) Uani 1 1 d D U . . .
C58 C 0.6097(3) 0.3225(5) 0.2072(6) 0.140(5) Uani 0.830(11) 1 d D U P B 1
H58A H 0.625258 0.335920 0.197163 0.210 Uiso 0.830(11) 1 calc R U P B 1
H58B H 0.611201 0.304529 0.185159 0.210 Uiso 0.830(11) 1 calc R U P B 1
H58C H 0.611168 0.317518 0.246287 0.210 Uiso 0.830(11) 1 calc R U P B 1
C59 C 0.55728(17) 0.31337(17) 0.2027(4) 0.109(4) Uani 0.830(11) 1 d D U P B 1
H59A H 0.558549 0.305037 0.239746 0.164 Uiso 0.830(11) 1 calc R U P B 1
H59B H 0.560589 0.297889 0.175444 0.164 Uiso 0.830(11) 1 calc R U P B 1
H59C H 0.538128 0.321820 0.197155 0.164 Uiso 0.830(11) 1 calc R U P B 1
C60 C 0.5777(3) 0.3470(3) 0.1350(4) 0.130(4) Uani 0.830(11) 1 d D U P B 1
H60A H 0.558854 0.356116 0.128835 0.195 Uiso 0.830(11) 1 calc R U P B 1
H60B H 0.579673 0.329800 0.111215 0.195 Uiso 0.830(11) 1 calc R U P B 1
H60C H 0.592875 0.361168 0.126529 0.195 Uiso 0.830(11) 1 calc R U P B 1
C61 C 0.45129(11) 0.36459(12) 0.0046(2) 0.0572(15) Uani 1 1 d . . . . .
C62 C 0.48256(11) 0.37490(15) -0.0001(2) 0.084(2) Uani 1 1 d . . . . .
H62A H 0.485139 0.392907 0.021347 0.126 Uiso 1 1 calc R U . . .
H62B H 0.487159 0.378771 -0.038756 0.126 Uiso 1 1 calc R U . . .
H62C H 0.495384 0.359621 0.014097 0.126 Uiso 1 1 calc R U . . .
C63 C 0.45002(15) 0.33378(14) -0.0238(3) 0.089(2) Uani 1 1 d . . . . .
H63A H 0.455938 0.335632 -0.062312 0.133 Uiso 1 1 calc R U . . .
H63B H 0.430337 0.326184 -0.022088 0.133 Uiso 1 1 calc R U . . .
H63C H 0.463005 0.320245 -0.004739 0.133 Uiso 1 1 calc R U . . .
C64 C 0.43014(11) 0.38415(12) -0.0287(2) 0.0577(15) Uani 1 1 d . . . . .
H64A H 0.436473 0.383157 -0.067507 0.069 Uiso 1 1 calc R U . . .
H64B H 0.411197 0.374301 -0.027022 0.069 Uiso 1 1 calc R U . . .
C65 C 0.42470(12) 0.41642(13) -0.0163(2) 0.0644(16) Uani 1 1 d . . . . .
C66 C 0.44989(15) 0.43611(15) -0.0303(3) 0.100(2) Uani 1 1 d . . . . .
H66A H 0.465791 0.432131 -0.004903 0.150 Uiso 1 1 calc R U . . .
H66B H 0.444040 0.456681 -0.026829 0.150 Uiso 1 1 calc R U . . .
H66C H 0.456138 0.432268 -0.068058 0.150 Uiso 1 1 calc R U . . .
C67 C 0.39991(16) 0.42585(16) -0.0542(3) 0.107(2) Uani 1 1 d . . . . .
H67A H 0.406681 0.426405 -0.092332 0.160 Uiso 1 1 calc R U . . .
H67B H 0.393172 0.445379 -0.043375 0.160 Uiso 1 1 calc R U . . .
H67C H 0.384078 0.411771 -0.051006 0.160 Uiso 1 1 calc R U . . .
C68 C 0.41601(11) 0.42232(12) 0.0431(2) 0.0609(15) Uani 1 1 d . . . . .
H68A H 0.399085 0.410508 0.052375 0.091 Uiso 1 1 calc R U . . .
H68B H 0.411434 0.443171 0.047579 0.091 Uiso 1 1 calc R U . . .
H68C H 0.431920 0.417082 0.067644 0.091 Uiso 1 1 calc R U . . .
C60A C 0.6019(11) 0.3526(10) 0.157(2) 0.117(12) Uani 0.170(11) 1 d D U P B 2
H60D H 0.594265 0.371237 0.145384 0.176 Uiso 0.170(11) 1 d R U P B 2
H60E H 0.604715 0.340397 0.125124 0.176 Uiso 0.170(11) 1 d R U P B 2
H60F H 0.619905 0.355577 0.175154 0.176 Uiso 0.170(11) 1 d R U P B 2
C59A C 0.5517(6) 0.333529 0.164(2) 0.134(12) Uani 0.170(11) 1 d D U P B 2
H59D H 0.544209 0.313696 0.170418 0.202 Uiso 0.170(11) 1 calc R U P B 2
H59E H 0.555068 0.336446 0.124818 0.202 Uiso 0.170(11) 1 calc R U P B 2
H59F H 0.537596 0.347951 0.177233 0.202 Uiso 0.170(11) 1 calc R U P B 2
C44A C 0.4757(9) 0.1877(4) 0.6199(18) 0.139(11) Uani 0.279(17) 1 d D U P A 2
H44D H 0.477185 0.184156 0.580244 0.209 Uiso 0.279(17) 1 calc R U P A 2
H44E H 0.460224 0.175704 0.635252 0.209 Uiso 0.279(17) 1 calc R U P A 2
H44F H 0.493931 0.182598 0.637645 0.209 Uiso 0.279(17) 1 calc R U P A 2
C43A C 0.4529(7) 0.2285(10) 0.5768(10) 0.110(10) Uani 0.279(17) 1 d D U P A 2
H43D H 0.456620 0.249077 0.567377 0.164 Uiso 0.279(17) 1 calc R U P A 2
H43E H 0.432237 0.225612 0.582200 0.164 Uiso 0.279(17) 1 calc R U P A 2
H43F H 0.459632 0.215870 0.546841 0.164 Uiso 0.279(17) 1 calc R U P A 2
C42A C 0.4425(7) 0.2154(10) 0.6670(17) 0.145(11) Uani 0.279(17) 1 d D U P A 2
H42D H 0.431841 0.199011 0.652902 0.218 Uiso 0.279(17) 1 d R U P A 2
H42E H 0.430591 0.232571 0.666792 0.218 Uiso 0.279(17) 1 d R U P A 2
H42F H 0.448551 0.211271 0.703962 0.218 Uiso 0.279(17) 1 d R U P A 2
C58A C 0.6038(13) 0.321(2) 0.229(3) 0.125(14) Uani 0.170(11) 1 d D U P B 2
H58D H 0.613648 0.335199 0.252896 0.187 Uiso 0.170(11) 1 calc R U P B 2
H58E H 0.617771 0.312768 0.202902 0.187 Uiso 0.170(11) 1 calc R U P B 2
H58F H 0.595132 0.305641 0.250607 0.187 Uiso 0.170(11) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.377(6) . ?
C1 C6 1.389(6) . ?
C1 C33 1.441(6) . ?
C2 C2 1.379(8) 3 ?
C2 C3 1.365(6) . ?
C3 C4 1.399(6) . ?
C3 C32 1.436(6) 3 ?
C4 C5 1.434(5) . ?
C4 C30 1.487(6) 3 ?
C5 H5 0.9500 . ?
C5 C6 1.416(6) . ?
C6 C7 1.487(6) . ?
C7 C8 1.386(6) . ?
C7 C34 1.420(6) . ?
C8 C9 1.410(6) . ?
C8 C13 1.449(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(6) . ?
C11 C12 1.373(6) . ?
C11 C37 1.524(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(6) . ?
C13 C14 1.448(6) . ?
C14 C15 1.398(6) . ?
C14 C35 1.412(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 C17 1.401(6) . ?
C16 C45 1.545(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 C19 1.514(6) . ?
C18 C35 1.424(6) . ?
C19 C20 1.387(6) . ?
C19 C36 1.441(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.413(6) . ?
C21 C22 1.378(6) . ?
C21 C53 1.542(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(6) . ?
C23 C24 1.464(6) . ?
C23 C36 1.438(6) . ?
C24 C25 1.422(6) . ?
C24 C29 1.409(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 C27 1.399(6) . ?
C26 C61 1.531(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.411(6) . ?
C29 C30 1.429(6) . ?
C30 C31 1.405(6) . ?
C31 C32 1.465(6) . ?
C31 C36 1.431(6) . ?
C32 C33 1.378(6) . ?
C33 C34 1.474(6) . ?
C34 C35 1.451(6) . ?
C37 C38 1.606(8) . ?
C37 C39 1.537(8) . ?
C37 C40 1.530(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.599(9) . ?
C41 C42 1.534(8) . ?
C41 C43 1.528(8) . ?
C41 C44 1.524(8) . ?
C41 C44A 1.552(10) . ?
C41 C43A 1.541(10) . ?
C41 C42A 1.544(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.533(7) . ?
C45 C47 1.513(7) . ?
C45 C48 1.524(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.538(8) . ?
C49 C50 1.523(8) . ?
C49 C51 1.527(8) . ?
C49 C52 1.541(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.513(7) . ?
C53 C55 1.545(8) . ?
C53 C56 1.558(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.540(9) . ?
C57 C58 1.559(8) . ?
C57 C59 1.538(7) . ?
C57 C60 1.548(8) . ?
C57 C60A 1.551(10) . ?
C57 C59A 1.544(10) . ?
C57 C58A 1.546(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.533(7) . ?
C61 C63 1.566(8) . ?
C61 C64 1.555(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.523(8) . ?
C65 C66 1.515(8) . ?
C65 C67 1.537(8) . ?
C65 C68 1.526(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C60A H60D 0.9598 . ?
C60A H60E 0.9601 . ?
C60A H60F 0.9598 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C42A H42D 0.9599 . ?
C42A H42E 0.9603 . ?
C42A H42F 0.9601 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 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
C2 C1 C6 120.6(4) . . ?
C2 C1 C33 122.4(4) . . ?
C6 C1 C33 116.1(4) . . ?
C1 C2 C2 119.6(5) . 3 ?
C3 C2 C1 121.2(4) . . ?
C3 C2 C2 118.7(5) . 3 ?
C2 C3 C4 121.1(4) . . ?
C2 C3 C32 123.7(4) . 3 ?
C4 C3 C32 115.1(4) . 3 ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C30 102.6(3) . 3 ?
C5 C4 C30 139.7(4) . 3 ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 C7 103.1(4) . . ?
C5 C6 C7 137.4(4) . . ?
C8 C7 C6 127.8(4) . . ?
C8 C7 C34 121.5(4) . . ?
C34 C7 C6 109.1(4) . . ?
C7 C8 C9 124.6(4) . . ?
C7 C8 C13 117.9(4) . . ?
C9 C8 C13 117.2(4) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C37 119.4(5) . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 C37 123.5(4) . . ?
C11 C12 H12 117.9 . . ?
C11 C12 C13 124.2(4) . . ?
C13 C12 H12 117.9 . . ?
C12 C13 C8 118.4(4) . . ?
C12 C13 C14 122.4(4) . . ?
C14 C13 C8 119.2(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 C35 118.6(4) . . ?
C35 C14 C13 121.4(4) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.9(4) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 116.4(4) . . ?
C15 C16 C45 118.9(4) . . ?
C17 C16 C45 124.3(4) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 C16 123.4(4) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 111.9(4) . . ?
C17 C18 C35 117.9(4) . . ?
C35 C18 C19 129.3(4) . . ?
C20 C19 C18 113.2(4) . . ?
C20 C19 C36 117.5(4) . . ?
C36 C19 C18 127.7(4) . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.5(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C53 119.1(5) . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 C53 122.3(5) . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.9(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 122.9(4) . . ?
C22 C23 C36 118.8(4) . . ?
C36 C23 C24 118.3(4) . . ?
C25 C24 C23 120.7(4) . . ?
C29 C24 C23 121.2(4) . . ?
C29 C24 C25 118.1(4) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 C24 123.0(4) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 117.1(4) . . ?
C25 C26 C61 123.3(4) . . ?
C27 C26 C61 119.5(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(5) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 118.7(4) . . ?
C24 C29 C30 118.5(4) . . ?
C28 C29 C30 122.8(4) . . ?
C29 C30 C4 129.4(4) . 3 ?
C31 C30 C4 109.4(4) . 3 ?
C31 C30 C29 120.3(4) . . ?
C30 C31 C32 109.6(4) . . ?
C30 C31 C36 122.0(4) . . ?
C36 C31 C32 126.4(4) . . ?
C3 C32 C31 102.7(4) 3 . ?
C33 C32 C3 117.5(4) . 3 ?
C33 C32 C31 139.7(4) . . ?
C1 C33 C34 102.0(4) . . ?
C32 C33 C1 117.9(4) . . ?
C32 C33 C34 139.0(4) . . ?
C7 C34 C33 109.7(4) . . ?
C7 C34 C35 121.1(4) . . ?
C35 C34 C33 125.2(4) . . ?
C14 C35 C18 119.2(4) . . ?
C14 C35 C34 116.0(4) . . ?
C18 C35 C34 124.5(4) . . ?
C23 C36 C19 118.8(4) . . ?
C31 C36 C19 123.8(4) . . ?
C31 C36 C23 117.4(4) . . ?
C11 C37 C38 107.8(5) . . ?
C11 C37 C39 112.2(5) . . ?
C11 C37 C40 110.3(5) . . ?
C39 C37 C38 103.2(5) . . ?
C40 C37 C38 106.3(5) . . ?
C40 C37 C39 116.3(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 106.7 . . ?
C37 C40 H40B 106.7 . . ?
C37 C40 C41 122.7(6) . . ?
H40A C40 H40B 106.6 . . ?
C41 C40 H40A 106.7 . . ?
C41 C40 H40B 106.7 . . ?
C42 C41 C40 103.2(7) . . ?
C43 C41 C40 110.6(7) . . ?
C43 C41 C42 112.4(9) . . ?
C44 C41 C40 108.5(7) . . ?
C44 C41 C42 110.5(9) . . ?
C44 C41 C43 111.4(8) . . ?
C44A C41 C40 126.8(15) . . ?
C43A C41 C40 122.1(17) . . ?
C43A C41 C44A 101(2) . . ?
C43A C41 C42A 98(2) . . ?
C42A C41 C40 106.7(19) . . ?
C42A C41 C44A 96(2) . . ?
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 . . ?
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 . . ?
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 . . ?
C46 C45 C16 111.2(4) . . ?
C47 C45 C16 105.2(4) . . ?
C47 C45 C46 106.7(5) . . ?
C47 C45 C48 108.3(5) . . ?
C48 C45 C16 113.8(4) . . ?
C48 C45 C46 111.0(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 105.9 . . ?
C45 C48 H48B 105.9 . . ?
C45 C48 C49 125.6(5) . . ?
H48A C48 H48B 106.2 . . ?
C49 C48 H48A 105.9 . . ?
C49 C48 H48B 105.9 . . ?
C48 C49 C52 107.7(5) . . ?
C50 C49 C48 111.6(5) . . ?
C50 C49 C51 110.1(6) . . ?
C50 C49 C52 109.0(5) . . ?
C51 C49 C48 111.7(5) . . ?
C51 C49 C52 106.6(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C53 C55 107.6(4) . . ?
C21 C53 C56 112.7(4) . . ?
C54 C53 C21 112.8(5) . . ?
C54 C53 C55 105.9(5) . . ?
C54 C53 C56 111.9(5) . . ?
C55 C53 C56 105.4(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 106.5 . . ?
C53 C56 H56B 106.5 . . ?
H56A C56 H56B 106.5 . . ?
C57 C56 C53 123.4(5) . . ?
C57 C56 H56A 106.5 . . ?
C57 C56 H56B 106.5 . . ?
C56 C57 C58 107.7(10) . . ?
C56 C57 C60 115.0(6) . . ?
C56 C57 C60A 98.8(19) . . ?
C56 C57 C59A 108.9(15) . . ?
C56 C57 C58A 95(4) . . ?
C59 C57 C56 112.2(5) . . ?
C59 C57 C58 106.1(10) . . ?
C59 C57 C60 104.6(8) . . ?
C60 C57 C58 110.9(8) . . ?
C59A C57 C60A 108(3) . . ?
C59A C57 C58A 144(4) . . ?
C58A C57 C60A 94(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C26 C61 C62 112.1(4) . . ?
C26 C61 C63 106.4(4) . . ?
C26 C61 C64 113.7(4) . . ?
C62 C61 C63 106.1(5) . . ?
C62 C61 C64 112.7(4) . . ?
C64 C61 C63 105.2(4) . . ?
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 . . ?
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 C64 H64A 106.4 . . ?
C61 C64 H64B 106.4 . . ?
H64A C64 H64B 106.4 . . ?
C65 C64 C61 123.8(4) . . ?
C65 C64 H64A 106.4 . . ?
C65 C64 H64B 106.4 . . ?
C64 C65 C67 106.1(5) . . ?
C64 C65 C68 113.7(4) . . ?
C66 C65 C64 113.6(5) . . ?
C66 C65 C67 106.3(5) . . ?
C66 C65 C68 108.2(5) . . ?
C68 C65 C67 108.6(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57 C60A H60D 109.3 . . ?
C57 C60A H60E 108.8 . . ?
C57 C60A H60F 110.2 . . ?
H60D C60A H60E 109.4 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C57 C59A H59D 109.5 . . ?
C57 C59A H59E 109.5 . . ?
C57 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C42A H42D 109.1 . . ?
C41 C42A H42E 109.4 . . ?
C41 C42A H42F 109.9 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C57 C58A H58D 109.5 . . ?
C57 C58A H58E 109.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 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
C1 C2 C3 C4 5.6(6) . . . . ?
C1 C2 C3 C32 -172.8(4) . . . 3 ?
C1 C6 C7 C8 -163.9(4) . . . . ?
C1 C6 C7 C34 1.7(4) . . . . ?
C1 C33 C34 C7 -1.0(4) . . . . ?
C1 C33 C34 C35 156.4(4) . . . . ?
C2 C1 C6 C5 -5.5(6) . . . . ?
C2 C1 C6 C7 167.0(4) . . . . ?
C2 C1 C33 C32 3.2(6) . . . . ?
C2 C1 C33 C34 -167.0(4) . . . . ?
C2 C2 C3 C4 177.9(3) 3 . . . ?
C2 C2 C3 C32 -0.5(5) 3 . . 3 ?
C2 C3 C4 C5 -7.5(6) . . . . ?
C2 C3 C4 C30 174.0(4) . . . 3 ?
C3 C4 C5 C6 3.0(6) . . . . ?
C3 C32 C33 C1 -2.6(5) 3 . . . ?
C3 C32 C33 C34 162.8(5) 3 . . . ?
C4 C5 C6 C1 3.3(6) . . . . ?
C4 C5 C6 C7 -165.8(4) . . . . ?
C4 C30 C31 C32 -4.1(5) 3 . . . ?
C4 C30 C31 C36 -168.7(4) 3 . . . ?
C5 C6 C7 C8 6.3(8) . . . . ?
C5 C6 C7 C34 171.9(5) . . . . ?
C6 C1 C2 C2 -171.2(3) . . . 3 ?
C6 C1 C2 C3 1.1(6) . . . . ?
C6 C1 C33 C32 172.5(4) . . . . ?
C6 C1 C33 C34 2.2(5) . . . . ?
C6 C7 C8 C9 -25.4(7) . . . . ?
C6 C7 C8 C13 149.0(4) . . . . ?
C6 C7 C34 C33 -0.4(5) . . . . ?
C6 C7 C34 C35 -158.9(4) . . . . ?
C7 C8 C9 C10 173.1(4) . . . . ?
C7 C8 C13 C12 -173.2(4) . . . . ?
C7 C8 C13 C14 6.2(6) . . . . ?
C7 C34 C35 C14 8.3(6) . . . . ?
C7 C34 C35 C18 -178.9(4) . . . . ?
C8 C7 C34 C33 166.3(4) . . . . ?
C8 C7 C34 C35 7.9(6) . . . . ?
C8 C9 C10 C11 -1.9(7) . . . . ?
C8 C13 C14 C15 -166.6(4) . . . . ?
C8 C13 C14 C35 10.1(6) . . . . ?
C9 C8 C13 C12 1.6(6) . . . . ?
C9 C8 C13 C14 -178.9(4) . . . . ?
C9 C10 C11 C12 4.8(7) . . . . ?
C9 C10 C11 C37 -175.1(5) . . . . ?
C10 C11 C12 C13 -4.6(8) . . . . ?
C10 C11 C37 C38 -56.3(7) . . . . ?
C10 C11 C37 C39 -169.3(6) . . . . ?
C10 C11 C37 C40 59.4(7) . . . . ?
C11 C12 C13 C8 1.4(7) . . . . ?
C11 C12 C13 C14 -178.0(5) . . . . ?
C11 C37 C40 C41 57.8(7) . . . . ?
C12 C11 C37 C38 123.8(6) . . . . ?
C12 C11 C37 C39 10.8(8) . . . . ?
C12 C11 C37 C40 -120.6(6) . . . . ?
C12 C13 C14 C15 12.8(7) . . . . ?
C12 C13 C14 C35 -170.5(4) . . . . ?
C13 C8 C9 C10 -1.3(6) . . . . ?
C13 C14 C15 C16 -179.5(4) . . . . ?
C13 C14 C35 C18 169.8(4) . . . . ?
C13 C14 C35 C34 -16.9(6) . . . . ?
C14 C15 C16 C17 6.1(7) . . . . ?
C14 C15 C16 C45 -167.5(4) . . . . ?
C15 C14 C35 C18 -13.4(6) . . . . ?
C15 C14 C35 C34 159.8(4) . . . . ?
C15 C16 C17 C18 -6.4(7) . . . . ?
C15 C16 C45 C46 -175.3(4) . . . . ?
C15 C16 C45 C47 69.5(6) . . . . ?
C15 C16 C45 C48 -49.0(6) . . . . ?
C16 C17 C18 C19 167.2(4) . . . . ?
C16 C17 C18 C35 -3.0(7) . . . . ?
C16 C45 C48 C49 -69.6(7) . . . . ?
C17 C16 C45 C46 11.6(7) . . . . ?
C17 C16 C45 C47 -103.6(6) . . . . ?
C17 C16 C45 C48 137.9(5) . . . . ?
C17 C18 C19 C20 -61.8(5) . . . . ?
C17 C18 C19 C36 103.2(5) . . . . ?
C17 C18 C35 C14 13.0(6) . . . . ?
C17 C18 C35 C34 -159.6(4) . . . . ?
C18 C19 C20 C21 162.0(4) . . . . ?
C18 C19 C36 C23 -149.7(4) . . . . ?
C18 C19 C36 C31 32.5(7) . . . . ?
C19 C18 C35 C14 -155.2(4) . . . . ?
C19 C18 C35 C34 32.2(7) . . . . ?
C19 C20 C21 C22 -6.5(7) . . . . ?
C19 C20 C21 C53 177.6(4) . . . . ?
C20 C19 C36 C23 14.8(6) . . . . ?
C20 C19 C36 C31 -163.0(4) . . . . ?
C20 C21 C22 C23 7.5(7) . . . . ?
C20 C21 C53 C54 -172.0(5) . . . . ?
C20 C21 C53 C55 -55.6(6) . . . . ?
C20 C21 C53 C56 60.2(6) . . . . ?
C21 C22 C23 C24 -176.1(4) . . . . ?
C21 C22 C23 C36 2.6(7) . . . . ?
C21 C53 C56 C57 59.1(7) . . . . ?
C22 C21 C53 C54 12.2(7) . . . . ?
C22 C21 C53 C55 128.6(5) . . . . ?
C22 C21 C53 C56 -115.6(5) . . . . ?
C22 C23 C24 C25 12.2(6) . . . . ?
C22 C23 C24 C29 -170.2(4) . . . . ?
C22 C23 C36 C19 -14.0(6) . . . . ?
C22 C23 C36 C31 164.0(4) . . . . ?
C23 C24 C25 C26 176.8(4) . . . . ?
C23 C24 C29 C28 -178.9(4) . . . . ?
C23 C24 C29 C30 2.1(6) . . . . ?
C24 C23 C36 C19 164.8(4) . . . . ?
C24 C23 C36 C31 -17.3(6) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C24 C25 C26 C61 -174.7(4) . . . . ?
C24 C29 C30 C4 159.9(4) . . . 3 ?
C24 C29 C30 C31 -8.8(6) . . . . ?
C25 C24 C29 C28 -1.3(6) . . . . ?
C25 C24 C29 C30 179.8(4) . . . . ?
C25 C26 C27 C28 1.6(7) . . . . ?
C25 C26 C61 C62 -5.5(7) . . . . ?
C25 C26 C61 C63 110.0(5) . . . . ?
C25 C26 C61 C64 -134.7(5) . . . . ?
C26 C27 C28 C29 -3.8(7) . . . . ?
C26 C61 C64 C65 65.1(6) . . . . ?
C27 C26 C61 C62 179.1(5) . . . . ?
C27 C26 C61 C63 -65.4(6) . . . . ?
C27 C26 C61 C64 49.9(6) . . . . ?
C27 C28 C29 C24 3.6(6) . . . . ?
C27 C28 C29 C30 -177.5(4) . . . . ?
C28 C29 C30 C4 -19.0(7) . . . 3 ?
C28 C29 C30 C31 172.3(4) . . . . ?
C29 C24 C25 C26 -0.9(6) . . . . ?
C29 C30 C31 C32 166.6(4) . . . . ?
C29 C30 C31 C36 2.1(6) . . . . ?
C30 C4 C5 C6 -179.2(4) 3 . . . ?
C30 C31 C32 C3 -0.3(4) . . . 3 ?
C30 C31 C32 C33 -177.2(5) . . . . ?
C30 C31 C36 C19 -171.0(4) . . . . ?
C30 C31 C36 C23 11.1(6) . . . . ?
C31 C32 C33 C1 174.0(5) . . . . ?
C31 C32 C33 C34 -20.6(9) . . . . ?
C32 C3 C4 C5 171.1(3) 3 . . . ?
C32 C3 C4 C30 -7.5(5) 3 . . 3 ?
C32 C31 C36 C19 27.2(6) . . . . ?
C32 C31 C36 C23 -150.7(4) . . . . ?
C32 C33 C34 C7 -167.8(5) . . . . ?
C32 C33 C34 C35 -10.5(8) . . . . ?
C33 C1 C2 C2 -2.4(5) . . . 3 ?
C33 C1 C2 C3 169.9(4) . . . . ?
C33 C1 C6 C5 -175.0(4) . . . . ?
C33 C1 C6 C7 -2.5(5) . . . . ?
C33 C34 C35 C14 -146.6(4) . . . . ?
C33 C34 C35 C18 26.2(7) . . . . ?
C34 C7 C8 C9 170.6(4) . . . . ?
C34 C7 C8 C13 -15.0(6) . . . . ?
C35 C14 C15 C16 3.6(7) . . . . ?
C35 C18 C19 C20 107.0(5) . . . . ?
C35 C18 C19 C36 -87.9(6) . . . . ?
C36 C19 C20 C21 -4.7(7) . . . . ?
C36 C23 C24 C25 -166.6(4) . . . . ?
C36 C23 C24 C29 11.0(6) . . . . ?
C36 C31 C32 C3 163.4(4) . . . 3 ?
C36 C31 C32 C33 -13.5(8) . . . . ?
C37 C11 C12 C13 175.3(5) . . . . ?
C37 C40 C41 C42 166.9(9) . . . . ?
C37 C40 C41 C43 46.5(9) . . . . ?
C37 C40 C41 C44 -75.9(10) . . . . ?
C37 C40 C41 C44A 93(2) . . . . ?
C37 C40 C41 C43A -44.7(19) . . . . ?
C37 C40 C41 C42A -156(2) . . . . ?
C38 C37 C40 C41 174.4(5) . . . . ?
C39 C37 C40 C41 -71.4(7) . . . . ?
C45 C16 C17 C18 166.8(4) . . . . ?
C45 C48 C49 C50 46.6(8) . . . . ?
C45 C48 C49 C51 -77.1(7) . . . . ?
C45 C48 C49 C52 166.2(5) . . . . ?
C46 C45 C48 C49 56.8(7) . . . . ?
C47 C45 C48 C49 173.7(5) . . . . ?
C53 C21 C22 C23 -176.7(4) . . . . ?
C53 C56 C57 C58 174.9(8) . . . . ?
C53 C56 C57 C59 -68.7(9) . . . . ?
C53 C56 C57 C60 50.6(9) . . . . ?
C53 C56 C57 C60A 99(3) . . . . ?
C53 C56 C57 C59A -13.6(18) . . . . ?
C53 C56 C57 C58A -167(3) . . . . ?
C54 C53 C56 C57 -69.2(7) . . . . ?
C55 C53 C56 C57 176.2(5) . . . . ?
C61 C26 C27 C28 177.2(4) . . . . ?
C61 C64 C65 C66 70.4(7) . . . . ?
C61 C64 C65 C67 -173.2(5) . . . . ?
C61 C64 C65 C68 -53.9(7) . . . . ?
C62 C61 C64 C65 -63.8(7) . . . . ?
C63 C61 C64 C65 -179.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.125 0.125 -0.410 1880.1 0.0 ?
2 0.125 0.375 -0.824 1880.1 0.0 ?
3 -0.125 0.625 0.090 1880.1 0.0 ?
4 0.125 0.875 -0.324 1880.1 0.0 ?
5 0.125 0.125 0.125 18.5 0.0 ?
6 0.125 0.625 0.625 18.5 0.0 ?
7 0.375 0.125 -0.375 1880.1 0.0 ?
8 0.375 0.625 -0.875 1880.1 0.0 ?
9 0.375 0.375 0.875 18.5 0.0 ?
10 0.375 0.875 0.375 18.5 0.0 ?
11 0.625 0.375 -0.193 1880.1 0.0 ?
12 0.625 0.875 -0.693 1880.1 0.0 ?
13 0.625 0.125 0.625 18.5 0.0 ?
14 0.625 0.625 0.125 18.5 0.0 ?
15 0.875 0.375 0.375 18.5 0.0 ?
16 0.875 0.875 0.875 18.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lbb2_sq
_database_code_depnum_ccdc_archive 'CCDC 2353606'
loop_
_audit_author_name
_audit_author_address
'binbin liu'
;beijing university of chemistry technology
China
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H5 Cl, 2(C68 H79)'
_chemical_formula_sum            'C142 H163 Cl'
_chemical_formula_weight         1905.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         CH
_chemical_oxdiff_usercomment     CH
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      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                   23.7294(2)
_cell_length_b                   16.10060(10)
_cell_length_c                   31.9392(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.5800(10)
_cell_angle_gamma                90
_cell_volume                     11954.24(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49671
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      66.5400
_cell_measurement_theta_min      3.7400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            236795
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.790
_diffrn_reflns_theta_max         66.790
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00 132.00   0.50    3.00    --   43.40  55.00  30.00  160
  2  ω    -11.00 132.00   0.50    3.00    --   43.40  28.00 150.00  286
  3  ω    105.00 132.00   0.50    3.00    --   43.40  55.00  60.00   54
  4  ω    -45.00 -19.00   0.50    3.00    --   43.40  55.00  60.00   52
  5  ω     33.00  59.00   0.50    3.00    --   43.40  55.00  60.00   52
  6  ω      1.00 119.00   0.50   10.00    --   90.00  46.00 -30.00  236
  7  ω    116.00 176.00   0.50   10.00    --   90.00  37.00  60.00  120
  8  ω    129.00 166.00   0.50   10.00    --   90.00  46.00  30.00   74
  9  ω     33.00  61.00   0.50   10.00    --   90.00  37.00  60.00   56
 10  ω    102.00 129.00   0.50   10.00    --   90.00  37.00 120.00   54
 11  ω     35.00  67.00   0.50   10.00    --   90.00   9.00 -30.00   64
 12  ω      8.00  52.00   0.50   10.00    --   90.00  28.00 -30.00   88
 13  ω      2.00  33.00   0.50   10.00    --   90.00  46.00 -60.00   62
 14  ω     76.00 107.00   0.50   10.00    --   90.00  46.00 -60.00   62
 15  ω    125.00 179.00   0.50   10.00    --   90.00  46.00   0.00  108
 16  ω     25.00  78.00   0.50   10.00    --   90.00  37.00 120.00  106
 17  ω    122.00 152.00   0.50   10.00    --   90.00  28.00 -90.00   60
 18  ω     36.00 105.00   0.50   10.00    --   90.00  46.00   0.00  138
 19  ω     83.00 111.00   0.50   10.00    --   90.00  28.00 -90.00   56
 20  ω     20.00  75.00   0.50   10.00    --   90.00  46.00 -90.00  110
 21  ω    152.00 178.00   0.50   10.00    --   90.00  46.00 -90.00   52
 22  ω    123.00 166.00   0.50   10.00    --   90.00  46.00  60.00   86
 23  ω    125.00 168.00   0.50   10.00    --   90.00  46.00 -60.00   86
 24  ω    122.00 147.00   0.50   10.00    --   90.00   9.00 -30.00   50
 25  ω    135.00 162.00   0.50   10.00    --   90.00  46.00 -30.00   54
 26  ω    131.00 167.00   0.50   10.00    --   90.00  28.00 -30.00   72
 27  ω      3.00  29.00   0.50   10.00    --   90.00   9.00-180.00   52
 28  ω     48.00  74.00   0.50   10.00    --   90.00   9.00   0.00   52
 29  ω    122.00 169.00   0.50   10.00    --   90.00  37.00-180.00   94
 30  ω      3.00  45.00   0.50   10.00    --   90.00  37.00 -60.00   84
 31  ω     45.00  70.00   0.50   10.00    --   90.00  46.00  30.00   50
 32  ω      2.00 159.00   0.50   10.00    --   90.00  45.00 -99.55  314
 33  ω    -41.00 -13.00   0.50    3.00    --   43.20  55.00-150.00   56
 34  ω     73.00 133.00   0.50    3.00    --   43.20  55.00-150.00  120
 35  ω     31.00  58.00   0.50    3.00    --   43.20  55.00 -90.00   54
 36  ω     17.00  51.00   0.50    3.00    --   43.20  55.00-150.00   68
 37  ω    107.00 133.00   0.50    3.00    --   43.20  55.00 -60.00   52
 38  ω    -34.00  -8.00   0.50    3.00    --   43.20  55.00 -90.00   52
 39  ω     59.00 100.00   0.50   10.00    --   90.00  46.00-180.00   82
 40  ω    104.00 176.00   0.50   10.00    --   90.00  46.00 150.00  144
 41  ω     25.00  51.00   0.50   10.00    --   90.00  44.00 -75.40   52
 42  ω     78.00 115.00   0.50   10.00    --   90.00  46.00-150.00   74
 43  ω    142.00 172.00   0.50   10.00    --   90.00  46.00-150.00   60
 44  ω    141.00 166.00   0.50   10.00    --   90.00  46.00-120.00   50
 45  ω      1.00  30.00   0.50   10.00    --   90.00  46.00  90.00   58
 46  ω    140.00 178.00   0.50   10.00    --   90.00  46.00  90.00   76
 47  ω    135.00 160.00   0.50   10.00    --   90.00  46.00 120.00   50
 48  ω     57.00  82.00   0.50   10.00    --   90.00  46.00 150.00   50
 49  ω    154.00 179.00   0.50   10.00    --   90.00  18.00  30.00   50
 50  ω     89.00 115.00   0.50   10.00    --   90.00  18.00-180.00   52
 51  ω    125.00 150.00   0.50   10.00    --   90.00  28.00 120.00   50
 52  ω     12.00  57.00   0.50   10.00    --   90.00  37.00-150.00   90
 53  ω    121.00 169.00   0.50   10.00    --   90.00  37.00-150.00   96
 54  ω     18.00  44.00   0.50   10.00    --   90.00  18.00 -90.00   52
 55  ω     77.00 133.00   0.50   10.00    --   90.00  18.00 -90.00  112
 56  ω     24.00  50.00   0.50   10.00    --   90.00  18.00 -30.00   52
 57  ω     73.00 106.00   0.50   10.00    --   90.00  18.00 -30.00   66
 58  ω    143.00 168.00   0.50   10.00    --   90.00  18.00 -30.00   50
 59  ω    101.00 127.00   0.50   10.00    --   90.00  46.00 120.00   52
 60  ω    151.00 177.00   0.50   10.00    --   90.00   0.00-180.00   52
 61  ω     19.00  55.00   0.50   10.00    --   90.00   9.00 150.00   72
 62  ω     81.00 106.00   0.50   10.00    --   90.00  37.00 -90.00   50
 63  ω    100.00 147.00   0.50   10.00    --   90.00  37.00-120.00   94
 64  ω     84.00 126.00   0.50   10.00    --   90.00   0.00-180.00   84
 65  ω    144.00 171.00   0.50   10.00    --   90.00  37.00 -90.00   54
 66  ω     12.00  38.00   0.50   10.00    --   90.00  18.00-180.00   52
 67  ω     13.00  47.00   0.50   10.00    --   90.00  37.00-120.00   68
 68  ω     30.00  56.00   0.50   10.00    --   90.00  18.00  30.00   52
 69  ω    120.00 178.00   0.50   10.00    --   90.00  46.00-180.00  116
 70  ω    150.00 175.00   0.50   10.00    --   90.00  28.00-150.00   50
 71  ω    132.00 158.00   0.50   10.00    --   90.00  44.00 -75.40   52
 72  ω     12.00  37.00   0.50   10.00    --   90.00  37.00 -30.00   50
 73  ω    138.00 163.00   0.50   10.00    --   90.00  37.00  90.00   50
 74  ω    115.00 141.00   0.50   10.00    --   90.00  46.00 -90.00   52
 75  ω    129.00 177.00   0.50   10.00    --   90.00  54.00  21.56   96
 76  ω      5.00  30.00   0.50   10.00    --   90.00  54.00  21.56   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0344963000
_diffrn_orient_matrix_UB_12      0.0275682000
_diffrn_orient_matrix_UB_13      -0.0439022000
_diffrn_orient_matrix_UB_21      -0.0002527000
_diffrn_orient_matrix_UB_22      0.0900053000
_diffrn_orient_matrix_UB_23      0.0163572000
_diffrn_orient_matrix_UB_31      0.0565876000
_diffrn_orient_matrix_UB_32      0.0172627000
_diffrn_orient_matrix_UB_33      -0.0151080000
_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                15428
_reflns_number_total             20853
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1624
_refine_ls_number_reflns         20853
_refine_ls_number_restraints     1122
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.056
_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)+(0.1321P)²+2.7046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C39 = C38-C37 = C40-C37 = C40-C41 = C42-C41 = C43A-C41 = C44-C41 = C39A-
 C37A = C38A-C37A = C40A-C37A = C41A-C40A = C41A-C44A = C42A-C41A = C41A-C43
 1.54 with sigma of 0.01
 C54-C53 = C55-C53 = C56-C53 = C56-C57 = C60-C57 = C58-C57 = C59-C57 = C54A-
 C53A = C55A-C53A = C56A-C53A = C57A-C56A = C60A-C57A = C59A-C57A = C58A-C57A
 1.54 with sigma of 0.01
 C115-C113 = C114-C113 = C116-C113 = C116-C117 = C119-C117 = C120-C117 = C118-
 C117 = C1G-C1A = C1G-C1C = C1G-C1B = C1H-C1B = C1H-C1E = C1H-C1D = C1H-C1F
 1.54 with sigma of 0.01
 C112-C109 = C110-C109 = C111-C109 = C1K-C109 = C1I-C109 = C1J-C109
 1.54 with sigma of 0.01
 C138-C137 = C139-C138 = C140-C139 = C141-C140 = C142-C141 = C142-C137
 1.39 with sigma of 0.01
 C1N-C125 = C1M-C125 = C1L-C125
 1.54 with sigma of 0.01
 C60A-C58A
 2.5 with sigma of 0.02
 C59A-C60A
 2.5 with sigma of 0.02
 C59A-C58A
 2.5 with sigma of 0.02
 C1D-C1F
 2.5 with sigma of 0.02
 C1E-C1D
 2.5 with sigma of 0.02
 C1F-C1E
 2.5 with sigma of 0.02
 C1L-C1M
 2.5 with sigma of 0.02
 C1M-C1N
 2.5 with sigma of 0.02
 C1L-C1N
 2.5 with sigma of 0.02
 C41-C42 \\sim C41A-C42
 with sigma of 0.02
 C41-C40 \\sim C41A-C40
 with sigma of 0.02
 C41-C43A \\sim C41A-C43A
 with sigma of 0.02
 C41-C44 \\sim C41A-C44
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43A \\sim C44
\\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43
\\sim C44A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim
C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim
C60A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim
C120 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G
\\sim C1H: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C109 \\sim C110 \\sim C111 \\sim C112 \\sim C1I \\sim C1J \\sim C1K: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C125 \\sim C126 \\sim C127 \\sim C128 \\sim C1L \\sim C1M \\sim C1N: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C43A)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C56A)
\\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C59A) \\sim Ueq, Uanis(C58A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C113) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq,
Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C109) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1K)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C125) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C1L)
\\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C126) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C42A)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C43)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 FVAR(1)
 Sof(C41A)=Sof(C53A)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=
 Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(2)
 Sof(C41)=Sof(C53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=
 Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=Sof(C1G)=
 Sof(C1H)=1-FVAR(3)
 Sof(C113)=Sof(C114)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C115)=Sof(H11M)=
 Sof(H11N)=Sof(H11O)=Sof(C116)=Sof(H11P)=Sof(H11Q)=Sof(C117)=Sof(C118)=
 Sof(H11R)=Sof(H11S)=Sof(H11T)=Sof(C119)=Sof(H11U)=Sof(H11V)=Sof(H11W)=
 Sof(C120)=Sof(H12R)=Sof(H12S)=Sof(H12T)=FVAR(3)
 Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=
 Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=1-FVAR(4)
 Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(4)
 Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=
 Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(H1NC)=1-FVAR(5)
 Sof(C126)=Sof(H12I)=Sof(H12J)=Sof(H12K)=Sof(C127)=Sof(H12L)=Sof(H12M)=
 Sof(H12N)=Sof(C128)=Sof(H12O)=Sof(H12P)=Sof(H12Q)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C64(H64A,H64B), C40(H40A,H40B), C56(H56A,H56B), C40A(H40C,
 H40D), C56A(H56C,H56D), C108(H10G,H10H), C124(H12G,H12H), C132(H13G,H13H),
 C116(H11P,H11Q), C1B(H1BA,H1BB)
5.b Aromatic/amide H refined with riding coordinates:
 C138(H138), C139(H139), C140(H140), C141(H141), C142(H142), C5(H5), C9(H9),
 C10(H10), C12(H12), C15(H15), C17(H17), C20(H20), C22(H22), C25(H25), C27(H27),
  C28(H28), C73(H73), C77(H77), C78(H78), C80(H80), C83(H83), C85(H85),
 C88(H88), C90(H90), C93(H93), C95(H95), C96(H96)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43A(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F),
 C42A(H42D,H42E,H42F), C43(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C54A(H54D,
 H54E,H54F), C55A(H55D,H55E,H55F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F), C106(H10A,H10B,H10C), C107(H10D,H10E,H10F), C122(H12A,
 H12B,H12C), C123(H12D,H12E,H12F), C126(H12I,H12J,H12K), C127(H12L,H12M,H12N),
 C128(H12O,H12P,H12Q), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C134(H13I,
 H13J,H13K), C135(H13L,H13M,H13N), C136(H13O,H13P,H13Q), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C114(H11J,H11K,H11L), C115(H11M,
 H11N,H11O), C118(H11R,H11S,H11T), C119(H11U,H11V,H11W), C120(H12R,H12S,H12T),
 C1A(H1AA,H1AB,H1AC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,
 H1EC), C1F(H1FA,H1FB,H1FC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,
 H1KB,H1KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C1N(H1NA,H1NB,H1NC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.33200(7) 0.71030(10) 0.67353(6) 0.1651(6) Uani 1 1 d . . . . .
C137 C 0.29601(16) 0.6456(2) 0.70134(11) 0.0954(10) Uani 1 1 d D . . . .
C138 C 0.23957(17) 0.6290(3) 0.68549(13) 0.1024(11) Uani 1 1 d D . . . .
H138 H 0.221851 0.652745 0.659657 0.123 Uiso 1 1 calc R U . . .
C139 C 0.2086(2) 0.5791(3) 0.70609(17) 0.1220(14) Uani 1 1 d D . . . .
H139 H 0.169435 0.571732 0.695723 0.146 Uiso 1 1 calc R U . . .
C140 C 0.2348(3) 0.5407(4) 0.7414(2) 0.1491(19) Uani 1 1 d D . . . .
H140 H 0.213796 0.504961 0.755284 0.179 Uiso 1 1 calc R U . . .
C141 C 0.2927(3) 0.5528(4) 0.75786(16) 0.154(2) Uani 1 1 d D . . . .
H141 H 0.310543 0.524401 0.782308 0.185 Uiso 1 1 calc R U . . .
C142 C 0.32441(18) 0.6078(3) 0.73768(13) 0.1181(14) Uani 1 1 d D . . . .
H142 H 0.363125 0.618176 0.748601 0.142 Uiso 1 1 calc R U . . .
C1 C -0.03608(9) 0.44658(14) 0.53687(7) 0.0496(5) Uani 1 1 d . . . . .
C2 C -0.02608(9) 0.48104(16) 0.49987(7) 0.0537(5) Uani 1 1 d . . . . .
C3 C -0.06871(9) 0.48612(14) 0.46427(7) 0.0498(5) Uani 1 1 d . . . . .
C4 C -0.12441(9) 0.46222(13) 0.46515(6) 0.0457(5) Uani 1 1 d . . . . .
C5 C -0.13605(9) 0.43056(13) 0.50416(6) 0.0459(5) Uani 1 1 d . . . . .
H5 H -0.173368 0.415670 0.505925 0.055 Uiso 1 1 calc R U . . .
C6 C -0.09070(9) 0.42172(13) 0.54041(6) 0.0460(5) Uani 1 1 d . . . . .
C7 C -0.08363(9) 0.40261(13) 0.58710(6) 0.0462(5) Uani 1 1 d . . . . .
C8 C -0.12642(9) 0.38966(13) 0.61200(6) 0.0464(5) Uani 1 1 d . . . . .
C9 C -0.18341(9) 0.36535(14) 0.59456(7) 0.0507(5) Uani 1 1 d . . . . .
H9 H -0.194144 0.355620 0.565337 0.061 Uiso 1 1 calc R U . . .
C10 C -0.22301(10) 0.35588(16) 0.61974(8) 0.0598(6) Uani 1 1 d . . . . .
H10 H -0.259961 0.338265 0.607469 0.072 Uiso 1 1 calc R U . . .
C11 C -0.20919(11) 0.37219(19) 0.66396(8) 0.0671(7) Uani 1 1 d . . . . .
C12 C -0.15389(11) 0.39514(18) 0.68086(7) 0.0626(6) Uani 1 1 d . . . . .
H12 H -0.144128 0.405906 0.710031 0.075 Uiso 1 1 calc R U . . .
C13 C -0.11086(9) 0.40341(14) 0.65656(7) 0.0496(5) Uani 1 1 d . . . . .
C14 C -0.05142(9) 0.42226(13) 0.67640(7) 0.0484(5) Uani 1 1 d . . . . .
C15 C -0.03678(10) 0.44929(14) 0.71902(7) 0.0524(5) Uani 1 1 d . . . . .
H15 H -0.065774 0.455932 0.734484 0.063 Uiso 1 1 calc R U . . .
C16 C 0.01899(10) 0.46619(14) 0.73854(7) 0.0526(5) Uani 1 1 d . . . . .
C17 C 0.06185(10) 0.44468(14) 0.71590(7) 0.0511(5) Uani 1 1 d . . . . .
H17 H 0.100008 0.449214 0.730038 0.061 Uiso 1 1 calc R U . . .
C18 C 0.05127(9) 0.41743(14) 0.67433(6) 0.0475(5) Uani 1 1 d . . . . .
C19 C 0.10423(9) 0.38033(14) 0.66142(6) 0.0474(5) Uani 1 1 d . . . . .
C20 C 0.12489(10) 0.31046(16) 0.68438(8) 0.0574(6) Uani 1 1 d . . . . .
H20 H 0.100422 0.282601 0.698991 0.069 Uiso 1 1 calc R U . . .
C21 C 0.18063(11) 0.27874(17) 0.68707(9) 0.0662(7) Uani 1 1 d . . . . .
C22 C 0.21738(10) 0.32548(17) 0.66874(8) 0.0625(6) Uani 1 1 d . . . . .
H22 H 0.255829 0.309833 0.672909 0.075 Uiso 1 1 calc R U . . .
C23 C 0.19920(9) 0.39640(14) 0.64379(7) 0.0507(5) Uani 1 1 d . . . . .
C24 C 0.23926(9) 0.44335(14) 0.62388(6) 0.0493(5) Uani 1 1 d . . . . .
C25 C 0.29906(9) 0.43335(15) 0.63559(7) 0.0536(5) Uani 1 1 d . . . . .
H25 H 0.313508 0.396546 0.657569 0.064 Uiso 1 1 calc R U . . .
C26 C 0.33763(10) 0.47543(16) 0.61613(7) 0.0557(6) Uani 1 1 d . . . . .
C27 C 0.31535(10) 0.53418(17) 0.58495(7) 0.0591(6) Uani 1 1 d . . . . .
H27 H 0.340372 0.565414 0.572309 0.071 Uiso 1 1 calc R U . . .
C28 C 0.25720(10) 0.54647(15) 0.57272(7) 0.0546(5) Uani 1 1 d . . . . .
H28 H 0.243536 0.585796 0.551822 0.066 Uiso 1 1 calc R U . . .
C29 C 0.21793(9) 0.50114(14) 0.59100(6) 0.0476(5) Uani 1 1 d . . . . .
C30 C 0.15753(9) 0.50812(13) 0.57703(6) 0.0450(5) Uani 1 1 d . . . . .
C31 C 0.11995(9) 0.47190(13) 0.60039(6) 0.0445(5) Uani 1 1 d . . . . .
C32 C 0.06106(9) 0.47433(13) 0.57489(6) 0.0464(5) Uani 1 1 d . . . . .
C33 C 0.00681(9) 0.44256(13) 0.57577(6) 0.0473(5) Uani 1 1 d . . . . .
C34 C -0.02583(9) 0.41249(13) 0.60705(6) 0.0450(5) Uani 1 1 d . . . . .
C35 C -0.00752(9) 0.41480(13) 0.65230(6) 0.0461(5) Uani 1 1 d . . . . .
C36 C 0.14018(9) 0.41916(13) 0.63623(6) 0.0461(5) Uani 1 1 d . . . . .
C45 C 0.03518(11) 0.50456(16) 0.78315(7) 0.0587(6) Uani 1 1 d . . . . .
C46 C 0.07556(18) 0.4445(2) 0.81163(9) 0.1022(12) Uani 1 1 d . . . . .
H46A H 0.059103 0.389836 0.809025 0.153 Uiso 1 1 calc R U . . .
H46B H 0.080962 0.462492 0.840825 0.153 Uiso 1 1 calc R U . . .
H46C H 0.112014 0.443475 0.802954 0.153 Uiso 1 1 calc R U . . .
C47 C -0.01705(14) 0.5191(2) 0.80355(9) 0.0820(8) Uani 1 1 d . . . . .
H47A H -0.046321 0.547862 0.783707 0.123 Uiso 1 1 calc R U . . .
H47B H -0.005826 0.551997 0.828940 0.123 Uiso 1 1 calc R U . . .
H47C H -0.031765 0.466682 0.810822 0.123 Uiso 1 1 calc R U . . .
C48 C 0.06977(14) 0.5867(2) 0.78128(11) 0.0846(9) Uani 1 1 d . . . . .
H48A H 0.084590 0.603167 0.810642 0.102 Uiso 1 1 calc R U . . .
H48B H 0.102858 0.572260 0.769206 0.102 Uiso 1 1 calc R U . . .
C49 C 0.04315(16) 0.6654(2) 0.75749(13) 0.0922(10) Uani 1 1 d . . . . .
C50 C 0.0952(2) 0.7220(3) 0.7560(2) 0.1433(19) Uani 1 1 d . . . . .
H50A H 0.118137 0.727588 0.784247 0.215 Uiso 1 1 calc R U . . .
H50B H 0.081744 0.775764 0.745387 0.215 Uiso 1 1 calc R U . . .
H50C H 0.117934 0.697973 0.737460 0.215 Uiso 1 1 calc R U . . .
C51 C 0.0069(2) 0.7141(3) 0.78326(19) 0.1284(16) Uani 1 1 d . . . . .
H51A H -0.027210 0.683161 0.784794 0.193 Uiso 1 1 calc R U . . .
H51B H -0.003708 0.766567 0.769624 0.193 Uiso 1 1 calc R U . . .
H51C H 0.028713 0.723409 0.811594 0.193 Uiso 1 1 calc R U . . .
C52 C 0.0107(2) 0.6495(3) 0.71205(16) 0.1374(17) Uani 1 1 d . . . . .
H52A H 0.035523 0.621441 0.696295 0.206 Uiso 1 1 calc R U . . .
H52B H -0.001457 0.701425 0.698460 0.206 Uiso 1 1 calc R U . . .
H52C H -0.022320 0.615489 0.712722 0.206 Uiso 1 1 calc R U . . .
C61 C 0.40246(10) 0.45988(17) 0.63015(8) 0.0619(6) Uani 1 1 d . . . . .
C62 C 0.42048(11) 0.49183(19) 0.67598(9) 0.0701(7) Uani 1 1 d . . . . .
H62A H 0.399200 0.462986 0.694062 0.105 Uiso 1 1 calc R U . . .
H62B H 0.412675 0.550270 0.676657 0.105 Uiso 1 1 calc R U . . .
H62C H 0.460881 0.482311 0.685975 0.105 Uiso 1 1 calc R U . . .
C63 C 0.43686(11) 0.5091(2) 0.60294(10) 0.0833(9) Uani 1 1 d . . . . .
H63A H 0.476749 0.494120 0.610724 0.125 Uiso 1 1 calc R U . . .
H63B H 0.432684 0.567486 0.607724 0.125 Uiso 1 1 calc R U . . .
H63C H 0.422768 0.496775 0.573284 0.125 Uiso 1 1 calc R U . . .
C64 C 0.41639(11) 0.36599(18) 0.63132(8) 0.0671(7) Uani 1 1 d . . . . .
H64A H 0.456149 0.360543 0.646051 0.081 Uiso 1 1 calc R U . . .
H64B H 0.393213 0.340586 0.649629 0.081 Uiso 1 1 calc R U . . .
C65 C 0.40954(14) 0.3113(2) 0.59127(10) 0.0848(9) Uani 1 1 d . . . . .
C66 C 0.4596(2) 0.3223(3) 0.56798(14) 0.1272(16) Uani 1 1 d . . . . .
H66A H 0.456980 0.375868 0.554572 0.191 Uiso 1 1 calc R U . . .
H66B H 0.457752 0.279824 0.546641 0.191 Uiso 1 1 calc R U . . .
H66C H 0.495379 0.317972 0.588160 0.191 Uiso 1 1 calc R U . . .
C67 C 0.4122(2) 0.2215(3) 0.60706(14) 0.1205(14) Uani 1 1 d . . . . .
H67A H 0.446529 0.213651 0.628438 0.181 Uiso 1 1 calc R U . . .
H67B H 0.412698 0.184627 0.583533 0.181 Uiso 1 1 calc R U . . .
H67C H 0.379148 0.209950 0.619148 0.181 Uiso 1 1 calc R U . . .
C68 C 0.35372(18) 0.3257(3) 0.55929(12) 0.1264(16) Uani 1 1 d . . . . .
H68A H 0.321707 0.315278 0.572764 0.190 Uiso 1 1 calc R U . . .
H68B H 0.351880 0.288858 0.535437 0.190 Uiso 1 1 calc R U . . .
H68C H 0.352290 0.382194 0.549472 0.190 Uiso 1 1 calc R U . . .
C37 C -0.2561(2) 0.3769(4) 0.68983(18) 0.0611(14) Uani 0.545(5) 1 d D U P A 1
C38 C -0.2784(3) 0.2874(4) 0.6867(2) 0.0814(18) Uani 0.545(5) 1 d D U P A 1
H38A H -0.299677 0.277088 0.658272 0.122 Uiso 0.545(5) 1 calc R U P A 1
H38B H -0.303069 0.279233 0.706775 0.122 Uiso 0.545(5) 1 calc R U P A 1
H38C H -0.246493 0.249690 0.693037 0.122 Uiso 0.545(5) 1 calc R U P A 1
C39 C -0.2315(6) 0.3982(7) 0.7372(3) 0.081(3) Uani 0.545(5) 1 d D U P A 1
H39A H -0.198688 0.363811 0.747660 0.122 Uiso 0.545(5) 1 calc R U P A 1
H39B H -0.260415 0.388529 0.753799 0.122 Uiso 0.545(5) 1 calc R U P A 1
H39C H -0.220221 0.455558 0.739504 0.122 Uiso 0.545(5) 1 calc R U P A 1
C40 C -0.3028(2) 0.4403(4) 0.67051(17) 0.0685(16) Uani 0.545(5) 1 d D U P A 1
H40A H -0.284118 0.494177 0.673844 0.082 Uiso 0.545(5) 1 calc R U P A 1
H40B H -0.311679 0.429107 0.640059 0.082 Uiso 0.545(5) 1 calc R U P A 1
C41 C -0.3604(3) 0.4524(4) 0.6835(2) 0.0900(19) Uani 0.640(5) 1 d D U P A 1
C42 C -0.3548(7) 0.4668(11) 0.7312(3) 0.150(5) Uani 0.545(5) 1 d D U P A 1
H42A H -0.356953 0.414552 0.745262 0.225 Uiso 0.545(5) 1 calc R U P A 1
H42B H -0.385519 0.502179 0.735943 0.225 Uiso 0.545(5) 1 calc R U P A 1
H42C H -0.318562 0.492805 0.742484 0.225 Uiso 0.545(5) 1 calc R U P A 1
C43A C -0.3908(3) 0.5254(6) 0.6577(3) 0.109(2) Uani 0.545(5) 1 d D U P A 1
H43A H -0.429079 0.530656 0.662960 0.164 Uiso 0.545(5) 1 calc R U P A 1
H43B H -0.392638 0.515761 0.627783 0.164 Uiso 0.545(5) 1 calc R U P A 1
H43C H -0.369796 0.575680 0.666124 0.164 Uiso 0.545(5) 1 calc R U P A 1
C44 C -0.4005(3) 0.3804(6) 0.6688(5) 0.161(4) Uani 0.545(5) 1 d D U P A 1
H44A H -0.385967 0.331221 0.684288 0.242 Uiso 0.545(5) 1 calc R U P A 1
H44B H -0.403046 0.371441 0.638805 0.242 Uiso 0.545(5) 1 calc R U P A 1
H44C H -0.438037 0.392911 0.674125 0.242 Uiso 0.545(5) 1 calc R U P A 1
C53 C 0.2036(3) 0.2028(5) 0.7137(2) 0.0716(17) Uani 0.640(5) 1 d D U P A 1
C54 C 0.1540(2) 0.1517(3) 0.7249(2) 0.0893(17) Uani 0.640(5) 1 d D U P A 1
H54A H 0.134602 0.183846 0.742985 0.134 Uiso 0.640(5) 1 calc R U P A 1
H54B H 0.169025 0.101874 0.739522 0.134 Uiso 0.640(5) 1 calc R U P A 1
H54C H 0.127327 0.137308 0.699113 0.134 Uiso 0.640(5) 1 calc R U P A 1
C55 C 0.2313(4) 0.1485(5) 0.6827(3) 0.087(2) Uani 0.640(5) 1 d D U P A 1
H55A H 0.204353 0.141654 0.656144 0.130 Uiso 0.640(5) 1 calc R U P A 1
H55B H 0.241208 0.095013 0.695357 0.130 Uiso 0.640(5) 1 calc R U P A 1
H55C H 0.265364 0.175306 0.677471 0.130 Uiso 0.640(5) 1 calc R U P A 1
C56 C 0.25139(19) 0.2190(3) 0.75351(14) 0.0787(14) Uani 0.640(5) 1 d D U P A 1
H56A H 0.270354 0.166022 0.760754 0.094 Uiso 0.640(5) 1 calc R U P A 1
H56B H 0.279324 0.254605 0.744034 0.094 Uiso 0.640(5) 1 calc R U P A 1
C57 C 0.2418(3) 0.2557(5) 0.79527(17) 0.110(2) Uani 0.640(5) 1 d D U P A 1
C58 C 0.3000(3) 0.2778(5) 0.8234(2) 0.116(2) Uani 0.640(5) 1 d D U P A 1
H58A H 0.315746 0.325305 0.811713 0.173 Uiso 0.640(5) 1 calc R U P A 1
H58B H 0.325805 0.231585 0.824325 0.173 Uiso 0.640(5) 1 calc R U P A 1
H58C H 0.294899 0.290218 0.851802 0.173 Uiso 0.640(5) 1 calc R U P A 1
C59 C 0.2139(4) 0.1853(6) 0.8209(2) 0.148(3) Uani 0.640(5) 1 d D U P A 1
H59A H 0.207876 0.207796 0.847535 0.222 Uiso 0.640(5) 1 calc R U P A 1
H59B H 0.239521 0.138667 0.826481 0.222 Uiso 0.640(5) 1 calc R U P A 1
H59C H 0.177746 0.167650 0.804071 0.222 Uiso 0.640(5) 1 calc R U P A 1
C60 C 0.1955(4) 0.3210(6) 0.7867(3) 0.145(3) Uani 0.640(5) 1 d D U P A 1
H60A H 0.211541 0.372034 0.778785 0.218 Uiso 0.640(5) 1 calc R U P A 1
H60B H 0.180223 0.329692 0.811983 0.218 Uiso 0.640(5) 1 calc R U P A 1
H60C H 0.165292 0.303002 0.763821 0.218 Uiso 0.640(5) 1 calc R U P A 1
C37A C -0.2509(3) 0.3317(5) 0.6941(2) 0.0671(19) Uani 0.455(5) 1 d D U P A 2
C38A C -0.2495(4) 0.2366(5) 0.6947(3) 0.088(2) Uani 0.455(5) 1 d D U P A 2
H38D H -0.266463 0.215677 0.666908 0.132 Uiso 0.455(5) 1 calc R U P A 2
H38E H -0.270866 0.216523 0.715228 0.132 Uiso 0.455(5) 1 calc R U P A 2
H38F H -0.210400 0.217926 0.702525 0.132 Uiso 0.455(5) 1 calc R U P A 2
C39A C -0.2290(7) 0.3610(8) 0.7403(3) 0.078(3) Uani 0.455(5) 1 d D U P A 2
H39D H -0.196180 0.328415 0.753158 0.117 Uiso 0.455(5) 1 calc R U P A 2
H39E H -0.258887 0.354322 0.756277 0.117 Uiso 0.455(5) 1 calc R U P A 2
H39F H -0.218219 0.418429 0.740236 0.117 Uiso 0.455(5) 1 calc R U P A 2
C40A C -0.3133(2) 0.3573(4) 0.67760(19) 0.0701(18) Uani 0.455(5) 1 d D U P A 2
H40C H -0.336201 0.325520 0.693874 0.084 Uiso 0.455(5) 1 calc R U P A 2
H40D H -0.323578 0.337572 0.648370 0.084 Uiso 0.455(5) 1 calc R U P A 2
C41A C -0.3349(4) 0.4471(5) 0.6771(3) 0.078(3) Uani 0.360(5) 1 d D U P A 2
C42A C -0.3404(6) 0.4863(8) 0.7207(3) 0.097(3) Uani 0.455(5) 1 d D U P A 2
H42D H -0.370578 0.458971 0.731375 0.145 Uiso 0.455(5) 1 calc R U P A 2
H42E H -0.349213 0.544340 0.716803 0.145 Uiso 0.455(5) 1 calc R U P A 2
H42F H -0.304710 0.479838 0.740839 0.145 Uiso 0.455(5) 1 calc R U P A 2
C43 C -0.3964(3) 0.4487(9) 0.6486(3) 0.114(3) Uani 0.455(5) 1 d D U P A 2
H43D H -0.396028 0.420502 0.622164 0.172 Uiso 0.455(5) 1 calc R U P A 2
H43E H -0.408366 0.505190 0.642817 0.172 Uiso 0.455(5) 1 calc R U P A 2
H43F H -0.422781 0.421259 0.663227 0.172 Uiso 0.455(5) 1 calc R U P A 2
C44A C -0.2974(4) 0.5071(6) 0.6566(3) 0.107(3) Uani 0.455(5) 1 d D U P A 2
H44D H -0.260589 0.513662 0.675296 0.160 Uiso 0.455(5) 1 calc R U P A 2
H44E H -0.316114 0.560065 0.651891 0.160 Uiso 0.455(5) 1 calc R U P A 2
H44F H -0.292164 0.484678 0.629751 0.160 Uiso 0.455(5) 1 calc R U P A 2
C53A C 0.1923(5) 0.1831(8) 0.7007(3) 0.073(3) Uani 0.360(5) 1 d D U P A 2
C54A C 0.1520(4) 0.1209(5) 0.6726(3) 0.088(3) Uani 0.360(5) 1 d D U P A 2
H54D H 0.112750 0.135689 0.672216 0.132 Uiso 0.360(5) 1 calc R U P A 2
H54E H 0.159301 0.065928 0.684104 0.132 Uiso 0.360(5) 1 calc R U P A 2
H54F H 0.158997 0.122287 0.644035 0.132 Uiso 0.360(5) 1 calc R U P A 2
C55A C 0.2541(5) 0.1579(13) 0.6966(5) 0.097(5) Uani 0.360(5) 1 d D U P A 2
H55D H 0.258470 0.165995 0.667666 0.146 Uiso 0.360(5) 1 calc R U P A 2
H55E H 0.260453 0.100531 0.704266 0.146 Uiso 0.360(5) 1 calc R U P A 2
H55F H 0.281501 0.191672 0.715379 0.146 Uiso 0.360(5) 1 calc R U P A 2
C56A C 0.1854(5) 0.1765(6) 0.7480(3) 0.095(3) Uani 0.360(5) 1 d D U P A 2
H56C H 0.195819 0.120240 0.757287 0.113 Uiso 0.360(5) 1 calc R U P A 2
H56D H 0.144762 0.182725 0.747964 0.113 Uiso 0.360(5) 1 calc R U P A 2
C57A C 0.2185(5) 0.2362(7) 0.7832(3) 0.110(3) Uani 0.360(5) 1 d D U P A 2
C58A C 0.2804(5) 0.2047(11) 0.7989(6) 0.169(6) Uani 0.360(5) 1 d D U P A 2
H58D H 0.287622 0.197899 0.829406 0.253 Uiso 0.360(5) 1 calc R U P A 2
H58E H 0.307068 0.244225 0.791521 0.253 Uiso 0.360(5) 1 calc R U P A 2
H58F H 0.285124 0.152295 0.785705 0.253 Uiso 0.360(5) 1 calc R U P A 2
C59A C 0.1894(7) 0.2384(12) 0.8219(5) 0.165(6) Uani 0.360(5) 1 d D U P A 2
H59D H 0.187771 0.183243 0.832992 0.248 Uiso 0.360(5) 1 calc R U P A 2
H59E H 0.151123 0.260018 0.813391 0.248 Uiso 0.360(5) 1 calc R U P A 2
H59F H 0.211157 0.273453 0.843652 0.248 Uiso 0.360(5) 1 calc R U P A 2
C60A C 0.2333(7) 0.3340(8) 0.7801(5) 0.155(6) Uani 0.360(5) 1 d D U P A 2
H60D H 0.239718 0.358247 0.808075 0.233 Uiso 0.360(5) 1 calc R U P A 2
H60E H 0.201580 0.361559 0.761941 0.233 Uiso 0.360(5) 1 calc R U P A 2
H60F H 0.267210 0.340238 0.768285 0.233 Uiso 0.360(5) 1 calc R U P A 2
C69 C 0.54588(9) 0.41175(13) 0.49619(7) 0.0474(5) Uani 1 1 d . . . . .
C70 C 0.52826(9) 0.48790(14) 0.50774(7) 0.0512(5) Uani 1 1 d . . . . .
C71 C 0.56557(9) 0.54275(13) 0.53059(7) 0.0490(5) Uani 1 1 d . . . . .
C72 C 0.62450(9) 0.52699(13) 0.53947(6) 0.0458(5) Uani 1 1 d . . . . .
C73 C 0.64425(9) 0.45025(12) 0.52555(6) 0.0457(5) Uani 1 1 d . . . . .
H73 H 0.683440 0.438846 0.530384 0.055 Uiso 1 1 calc R U . . .
C74 C 0.60407(9) 0.39115(12) 0.50428(6) 0.0447(5) Uani 1 1 d . . . . .
C75 C 0.60473(9) 0.31222(12) 0.47985(6) 0.0436(4) Uani 1 1 d . . . . .
C76 C 0.65192(9) 0.26870(12) 0.46836(6) 0.0439(5) Uani 1 1 d . . . . .
C77 C 0.70914(9) 0.27911(13) 0.49000(7) 0.0467(5) Uani 1 1 d . . . . .
H77 H 0.717073 0.314355 0.513519 0.056 Uiso 1 1 calc R U . . .
C78 C 0.75355(9) 0.23844(13) 0.47721(7) 0.0513(5) Uani 1 1 d . . . . .
H78 H 0.790946 0.246442 0.492303 0.062 Uiso 1 1 calc R U . . .
C79 C 0.74369(9) 0.18481(13) 0.44169(7) 0.0503(5) Uani 1 1 d . . . . .
C80 C 0.68770(10) 0.17460(13) 0.42042(7) 0.0503(5) Uani 1 1 d . . . . .
H80 H 0.680527 0.139904 0.396661 0.060 Uiso 1 1 calc R U . . .
C81 C 0.64045(9) 0.21427(12) 0.43290(6) 0.0454(5) Uani 1 1 d . . . . .
C82 C 0.58135(9) 0.19802(12) 0.41109(7) 0.0456(5) Uani 1 1 d . . . . .
C83 C 0.56814(10) 0.15551(14) 0.37192(7) 0.0521(5) Uani 1 1 d . . . . .
H83 H 0.598070 0.138246 0.359133 0.063 Uiso 1 1 calc R U . . .
C84 C 0.51244(10) 0.13856(14) 0.35186(7) 0.0558(6) Uani 1 1 d . . . . .
C85 C 0.46905(10) 0.15543(14) 0.37467(7) 0.0544(5) Uani 1 1 d . . . . .
H85 H 0.431839 0.137886 0.363101 0.065 Uiso 1 1 calc R U . . .
C86 C 0.47853(9) 0.19676(13) 0.41343(7) 0.0475(5) Uani 1 1 d . . . . .
C87 C 0.42941(9) 0.18841(13) 0.43699(7) 0.0471(5) Uani 1 1 d . . . . .
C88 C 0.42230(10) 0.10971(13) 0.45082(8) 0.0532(5) Uani 1 1 d . . . . .
H88 H 0.452292 0.072144 0.451708 0.064 Uiso 1 1 calc R U . . .
C89 C 0.37221(10) 0.08194(14) 0.46385(8) 0.0541(5) Uani 1 1 d . . . . .
C90 C 0.32645(10) 0.13621(14) 0.45786(7) 0.0534(5) Uani 1 1 d . . . . .
H90 H 0.291123 0.117330 0.462401 0.064 Uiso 1 1 calc R U . . .
C91 C 0.33112(9) 0.21900(13) 0.44515(7) 0.0482(5) Uani 1 1 d . . . . .
C92 C 0.28269(9) 0.27732(13) 0.44055(7) 0.0486(5) Uani 1 1 d . . . . .
C93 C 0.22601(9) 0.25071(14) 0.43880(8) 0.0543(5) Uani 1 1 d . . . . .
H93 H 0.218835 0.194008 0.439591 0.065 Uiso 1 1 calc R U . . .
C94 C 0.18004(10) 0.30546(15) 0.43591(8) 0.0572(6) Uani 1 1 d . . . . .
C95 C 0.19089(10) 0.38997(15) 0.43261(8) 0.0582(6) Uani 1 1 d . . . . .
H95 H 0.160605 0.427586 0.429652 0.070 Uiso 1 1 calc R U . . .
C96 C 0.24553(9) 0.41846(14) 0.43364(8) 0.0545(6) Uani 1 1 d . . . . .
H96 H 0.251606 0.475147 0.431141 0.065 Uiso 1 1 calc R U . . .
C97 C 0.29274(9) 0.36375(13) 0.43842(7) 0.0479(5) Uani 1 1 d . . . . .
C98 C 0.35050(9) 0.39186(12) 0.44389(6) 0.0456(5) Uani 1 1 d . . . . .
C99 C 0.39501(9) 0.33539(13) 0.44186(6) 0.0455(5) Uani 1 1 d . . . . .
C100 C 0.45046(9) 0.37502(13) 0.45837(7) 0.0467(5) Uani 1 1 d . . . . .
C101 C 0.50826(9) 0.35304(13) 0.47091(7) 0.0461(5) Uani 1 1 d . . . . .
C102 C 0.54821(9) 0.28923(12) 0.46175(6) 0.0436(4) Uani 1 1 d . . . . .
C103 C 0.53528(9) 0.22651(12) 0.42988(6) 0.0438(5) Uani 1 1 d . . . . .
C104 C 0.38540(9) 0.24811(13) 0.43895(6) 0.0452(5) Uani 1 1 d . . . . .
C105 C 0.79498(10) 0.14001(15) 0.42859(8) 0.0590(6) Uani 1 1 d . . . . .
C106 C 0.82783(12) 0.09401(18) 0.46830(10) 0.0731(7) Uani 1 1 d . . . . .
H10A H 0.858637 0.062434 0.460762 0.110 Uiso 1 1 calc R U . . .
H10B H 0.802040 0.057277 0.478883 0.110 Uiso 1 1 calc R U . . .
H10C H 0.843313 0.133638 0.490042 0.110 Uiso 1 1 calc R U . . .
C107 C 0.77382(13) 0.0760(2) 0.39384(11) 0.0856(9) Uani 1 1 d . . . . .
H10D H 0.754205 0.103774 0.368466 0.128 Uiso 1 1 calc R U . . .
H10E H 0.747870 0.038207 0.403513 0.128 Uiso 1 1 calc R U . . .
H10F H 0.806039 0.045779 0.387650 0.128 Uiso 1 1 calc R U . . .
C108 C 0.83062(11) 0.21024(18) 0.41251(9) 0.0661(6) Uani 1 1 d . . . . .
H10G H 0.806563 0.231954 0.386656 0.079 Uiso 1 1 calc R U . . .
H10H H 0.834022 0.254268 0.433605 0.079 Uiso 1 1 calc R U . . .
C109 C 0.89051(14) 0.1995(2) 0.40254(12) 0.0928(10) Uani 1 1 d D U . . .
C121 C 0.37166(11) -0.00264(15) 0.48552(9) 0.0615(6) Uani 1 1 d . . . . .
C122 C 0.41051(15) 0.00717(19) 0.53038(10) 0.0864(9) Uani 1 1 d . . . . .
H12A H 0.448430 0.023542 0.527447 0.130 Uiso 1 1 calc R U . . .
H12B H 0.412558 -0.044789 0.545356 0.130 Uiso 1 1 calc R U . . .
H12C H 0.394644 0.048828 0.546150 0.130 Uiso 1 1 calc R U . . .
C123 C 0.31234(13) -0.02661(19) 0.49195(12) 0.0847(9) Uani 1 1 d . . . . .
H12D H 0.299749 0.012497 0.510821 0.127 Uiso 1 1 calc R U . . .
H12E H 0.313689 -0.081194 0.504209 0.127 Uiso 1 1 calc R U . . .
H12F H 0.285954 -0.026361 0.464893 0.127 Uiso 1 1 calc R U . . .
C124 C 0.39986(14) -0.07234(17) 0.46417(10) 0.0769(8) Uani 1 1 d . . . . .
H12G H 0.404302 -0.119523 0.483439 0.092 Uiso 1 1 calc R U . . .
H12H H 0.438307 -0.053705 0.462767 0.092 Uiso 1 1 calc R U . . .
C125 C 0.3722(2) -0.1051(2) 0.41938(12) 0.1052(12) Uani 1 1 d D U . . .
C126 C 0.4433(12) -0.1380(18) 0.4103(8) 0.120(8) Uani 0.239(18) 1 d . U P B 1
H12I H 0.463170 -0.090856 0.401922 0.180 Uiso 0.239(18) 1 calc R U P B 1
H12J H 0.438343 -0.179156 0.388156 0.180 Uiso 0.239(18) 1 calc R U P B 1
H12K H 0.465332 -0.161045 0.436226 0.180 Uiso 0.239(18) 1 calc R U P B 1
C127 C 0.3719(16) -0.0433(19) 0.3862(10) 0.107(8) Uani 0.239(18) 1 d . U P B 1
H12L H 0.344990 -0.000156 0.388951 0.161 Uiso 0.239(18) 1 calc R U P B 1
H12M H 0.360921 -0.069038 0.358632 0.161 Uiso 0.239(18) 1 calc R U P B 1
H12N H 0.409705 -0.019854 0.389010 0.161 Uiso 0.239(18) 1 calc R U P B 1
C128 C 0.3499(12) -0.1819(10) 0.4214(7) 0.089(6) Uani 0.239(18) 1 d . U P B 1
H12O H 0.378522 -0.217656 0.437716 0.133 Uiso 0.239(18) 1 calc R U P B 1
H12P H 0.338141 -0.203806 0.393008 0.133 Uiso 0.239(18) 1 calc R U P B 1
H12Q H 0.317253 -0.178922 0.434844 0.133 Uiso 0.239(18) 1 calc R U P B 1
C129 C 0.11907(10) 0.27216(16) 0.43523(9) 0.0659(7) Uani 1 1 d . . . . .
C130 C 0.09955(12) 0.2244(2) 0.39354(10) 0.0832(9) Uani 1 1 d . . . . .
H13A H 0.060607 0.206027 0.391504 0.125 Uiso 1 1 calc R U . . .
H13B H 0.124087 0.177106 0.393104 0.125 Uiso 1 1 calc R U . . .
H13C H 0.101701 0.259964 0.369789 0.125 Uiso 1 1 calc R U . . .
C131 C 0.07638(12) 0.3436(2) 0.43649(13) 0.0899(10) Uani 1 1 d . . . . .
H13D H 0.091433 0.380103 0.459846 0.135 Uiso 1 1 calc R U . . .
H13E H 0.040214 0.321352 0.440278 0.135 Uiso 1 1 calc R U . . .
H13F H 0.070858 0.374082 0.410133 0.135 Uiso 1 1 calc R U . . .
C132 C 0.11909(12) 0.20971(17) 0.47231(10) 0.0698(7) Uani 1 1 d . . . . .
H13G H 0.081522 0.183497 0.466699 0.084 Uiso 1 1 calc R U . . .
H13H H 0.146590 0.166712 0.469198 0.084 Uiso 1 1 calc R U . . .
C133 C 0.13163(15) 0.2339(2) 0.51986(11) 0.0857(9) Uani 1 1 d . . . . .
C134 C 0.1430(2) 0.1520(3) 0.54479(13) 0.1216(14) Uani 1 1 d . . . . .
H13I H 0.110463 0.115932 0.536810 0.182 Uiso 1 1 calc R U . . .
H13J H 0.149236 0.163283 0.574888 0.182 Uiso 1 1 calc R U . . .
H13K H 0.176556 0.125761 0.538268 0.182 Uiso 1 1 calc R U . . .
C135 C 0.0792(2) 0.2751(3) 0.53308(15) 0.1150(13) Uani 1 1 d . . . . .
H13L H 0.070680 0.326520 0.517884 0.173 Uiso 1 1 calc R U . . .
H13M H 0.087765 0.285855 0.563261 0.173 Uiso 1 1 calc R U . . .
H13N H 0.046626 0.238743 0.526327 0.173 Uiso 1 1 calc R U . . .
C136 C 0.18293(19) 0.2908(3) 0.53295(13) 0.1177(14) Uani 1 1 d . . . . .
H13O H 0.216252 0.265811 0.525425 0.177 Uiso 1 1 calc R U . . .
H13P H 0.189819 0.299727 0.563276 0.177 Uiso 1 1 calc R U . . .
H13Q H 0.175250 0.343095 0.518456 0.177 Uiso 1 1 calc R U . . .
C110 C 0.93460(18) 0.1994(4) 0.44842(16) 0.0890(18) Uani 0.656(8) 1 d D U P C 1
H11A H 0.928681 0.248538 0.464016 0.134 Uiso 0.656(8) 1 calc R U P C 1
H11B H 0.973459 0.198464 0.444052 0.134 Uiso 0.656(8) 1 calc R U P C 1
H11C H 0.927774 0.151184 0.464358 0.134 Uiso 0.656(8) 1 calc R U P C 1
C111 C 0.9053(6) 0.2767(7) 0.3814(4) 0.095(3) Uani 0.656(8) 1 d D U P C 1
H11D H 0.883005 0.279352 0.352791 0.143 Uiso 0.656(8) 1 calc R U P C 1
H11E H 0.945472 0.276399 0.380541 0.143 Uiso 0.656(8) 1 calc R U P C 1
H11F H 0.896819 0.324254 0.397227 0.143 Uiso 0.656(8) 1 calc R U P C 1
C112 C 0.9032(3) 0.1215(4) 0.3806(2) 0.105(2) Uani 0.656(8) 1 d D U P C 1
H11G H 0.899943 0.074539 0.398466 0.157 Uiso 0.656(8) 1 calc R U P C 1
H11H H 0.941566 0.124100 0.375225 0.157 Uiso 0.656(8) 1 calc R U P C 1
H11I H 0.876269 0.115813 0.353955 0.157 Uiso 0.656(8) 1 calc R U P C 1
C113 C 0.4969(3) 0.1060(4) 0.3054(3) 0.0606(16) Uani 0.694(5) 1 d D U P D 1
C114 C 0.4640(3) 0.0241(3) 0.30699(17) 0.0788(14) Uani 0.694(5) 1 d D U P D 1
H11J H 0.486352 -0.012494 0.327592 0.118 Uiso 0.694(5) 1 calc R U P D 1
H11K H 0.457194 -0.001671 0.279323 0.118 Uiso 0.694(5) 1 calc R U P D 1
H11L H 0.427849 0.035330 0.315009 0.118 Uiso 0.694(5) 1 calc R U P D 1
C115 C 0.55021(18) 0.0858(3) 0.28718(13) 0.0764(13) Uani 0.694(5) 1 d D U P D 1
H11M H 0.574305 0.134049 0.288912 0.115 Uiso 0.694(5) 1 calc R U P D 1
H11N H 0.538559 0.069164 0.257843 0.115 Uiso 0.694(5) 1 calc R U P D 1
H11O H 0.571194 0.041363 0.303313 0.115 Uiso 0.694(5) 1 calc R U P D 1
C116 C 0.45527(17) 0.1659(2) 0.27582(11) 0.0673(11) Uani 0.694(5) 1 d D U P D 1
H11P H 0.444738 0.137946 0.248462 0.081 Uiso 0.694(5) 1 calc R U P D 1
H11Q H 0.420591 0.168541 0.287485 0.081 Uiso 0.694(5) 1 calc R U P D 1
C117 C 0.4696(3) 0.2562(4) 0.2658(2) 0.0752(16) Uani 0.694(5) 1 d D U P D 1
C118 C 0.4814(5) 0.3112(8) 0.3055(3) 0.118(4) Uani 0.694(5) 1 d D U P D 1
H11R H 0.451467 0.303739 0.321381 0.176 Uiso 0.694(5) 1 calc R U P D 1
H11S H 0.482528 0.368334 0.297069 0.176 Uiso 0.694(5) 1 calc R U P D 1
H11T H 0.517753 0.296222 0.323068 0.176 Uiso 0.694(5) 1 calc R U P D 1
C119 C 0.5175(5) 0.2604(10) 0.2398(4) 0.136(4) Uani 0.694(5) 1 d D U P D 1
H11U H 0.553723 0.247307 0.257963 0.205 Uiso 0.694(5) 1 calc R U P D 1
H11V H 0.519002 0.315346 0.228409 0.205 Uiso 0.694(5) 1 calc R U P D 1
H11W H 0.509544 0.221122 0.216719 0.205 Uiso 0.694(5) 1 calc R U P D 1
C120 C 0.4155(2) 0.2919(4) 0.23738(16) 0.0926(16) Uani 0.694(5) 1 d D U P D 1
H12R H 0.404537 0.257822 0.212417 0.139 Uiso 0.694(5) 1 calc R U P D 1
H12S H 0.423191 0.347339 0.228929 0.139 Uiso 0.694(5) 1 calc R U P D 1
H12T H 0.384864 0.293098 0.252933 0.139 Uiso 0.694(5) 1 calc R U P D 1
C1A C 0.5371(5) 0.0168(6) 0.3090(3) 0.076(3) Uani 0.306(5) 1 d D U P D 2
H1AA H 0.576317 0.035603 0.315405 0.113 Uiso 0.306(5) 1 calc R U P D 2
H1AB H 0.529127 -0.008127 0.281099 0.113 Uiso 0.306(5) 1 calc R U P D 2
H1AC H 0.531256 -0.023407 0.329867 0.113 Uiso 0.306(5) 1 calc R U P D 2
C1B C 0.5096(4) 0.1529(5) 0.2760(3) 0.066(2) Uani 0.306(5) 1 d D U P D 2
H1BA H 0.550959 0.161186 0.282788 0.079 Uiso 0.306(5) 1 calc R U P D 2
H1BB H 0.501580 0.123016 0.249115 0.079 Uiso 0.306(5) 1 calc R U P D 2
C1C C 0.4344(6) 0.0581(9) 0.2997(4) 0.082(3) Uani 0.306(5) 1 d D U P D 2
H1CA H 0.428794 0.019931 0.321617 0.123 Uiso 0.306(5) 1 calc R U P D 2
H1CB H 0.427377 0.030207 0.272608 0.123 Uiso 0.306(5) 1 calc R U P D 2
H1CC H 0.408180 0.103834 0.298665 0.123 Uiso 0.306(5) 1 calc R U P D 2
C1D C 0.4181(5) 0.2356(9) 0.2508(5) 0.114(4) Uani 0.306(5) 1 d D U P D 2
H1DA H 0.400009 0.241866 0.274966 0.170 Uiso 0.306(5) 1 calc R U P D 2
H1DB H 0.407760 0.182847 0.237493 0.170 Uiso 0.306(5) 1 calc R U P D 2
H1DC H 0.405609 0.279308 0.230676 0.170 Uiso 0.306(5) 1 calc R U P D 2
C1E C 0.4995(9) 0.3016(14) 0.3032(6) 0.075(4) Uani 0.306(5) 1 d D U P D 2
H1EA H 0.477532 0.288993 0.324604 0.113 Uiso 0.306(5) 1 calc R U P D 2
H1EB H 0.491013 0.357121 0.292949 0.113 Uiso 0.306(5) 1 calc R U P D 2
H1EC H 0.539765 0.296978 0.315413 0.113 Uiso 0.306(5) 1 calc R U P D 2
C1F C 0.5107(9) 0.2726(15) 0.2292(5) 0.091(5) Uani 0.306(5) 1 d D U P D 2
H1FA H 0.551799 0.268036 0.237007 0.137 Uiso 0.306(5) 1 calc R U P D 2
H1FB H 0.500232 0.329801 0.223744 0.137 Uiso 0.306(5) 1 calc R U P D 2
H1FC H 0.496933 0.240445 0.203903 0.137 Uiso 0.306(5) 1 calc R U P D 2
C1G C 0.4968(5) 0.0908(8) 0.3098(6) 0.066(4) Uani 0.306(5) 1 d D U P D 2
C1H C 0.4837(6) 0.2400(7) 0.2659(5) 0.081(4) Uani 0.306(5) 1 d D U P D 2
C1I C 0.8714(6) 0.1707(10) 0.3526(3) 0.130(5) Uani 0.344(8) 1 d D U P C 2
H1IA H 0.855800 0.115528 0.351364 0.196 Uiso 0.344(8) 1 calc R U P C 2
H1IB H 0.904322 0.171458 0.339442 0.196 Uiso 0.344(8) 1 calc R U P C 2
H1IC H 0.842748 0.208236 0.337806 0.196 Uiso 0.344(8) 1 calc R U P C 2
C1J C 0.9294(5) 0.1299(8) 0.4176(5) 0.122(5) Uani 0.344(8) 1 d D U P C 2
H1JA H 0.943104 0.134568 0.447913 0.183 Uiso 0.344(8) 1 calc R U P C 2
H1JB H 0.961437 0.131161 0.403444 0.183 Uiso 0.344(8) 1 calc R U P C 2
H1JC H 0.909028 0.078396 0.411332 0.183 Uiso 0.344(8) 1 calc R U P C 2
C1K C 0.9138(13) 0.2841(11) 0.3944(8) 0.097(7) Uani 0.344(8) 1 d D U P C 2
H1KA H 0.882819 0.318773 0.380255 0.146 Uiso 0.344(8) 1 calc R U P C 2
H1KB H 0.941788 0.278355 0.376725 0.146 Uiso 0.344(8) 1 calc R U P C 2
H1KC H 0.931450 0.309028 0.421156 0.146 Uiso 0.344(8) 1 calc R U P C 2
C1L C 0.3426(5) -0.0371(5) 0.3876(3) 0.119(3) Uani 0.761(18) 1 d D U P B 2
H1LA H 0.308546 -0.017643 0.396406 0.178 Uiso 0.761(18) 1 calc R U P B 2
H1LB H 0.332344 -0.060346 0.359387 0.178 Uiso 0.761(18) 1 calc R U P B 2
H1LC H 0.368646 0.008400 0.387386 0.178 Uiso 0.761(18) 1 calc R U P B 2
C1M C 0.3190(6) -0.1636(8) 0.4213(3) 0.153(4) Uani 0.761(18) 1 d D U P B 2
H1MA H 0.332441 -0.214641 0.435371 0.230 Uiso 0.761(18) 1 calc R U P B 2
H1MB H 0.298541 -0.175251 0.392817 0.230 Uiso 0.761(18) 1 calc R U P B 2
H1MC H 0.293709 -0.136277 0.436938 0.230 Uiso 0.761(18) 1 calc R U P B 2
C1N C 0.4134(6) -0.1529(7) 0.3988(5) 0.188(5) Uani 0.761(18) 1 d D U P B 2
H1NA H 0.446346 -0.118941 0.397655 0.283 Uiso 0.761(18) 1 calc R U P B 2
H1NB H 0.394890 -0.168388 0.370354 0.283 Uiso 0.761(18) 1 calc R U P B 2
H1NC H 0.425530 -0.201964 0.415239 0.283 Uiso 0.761(18) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C137 1.706(4) . ?
C137 C138 1.360(5) . ?
C137 C142 1.363(5) . ?
C138 H138 0.9300 . ?
C138 C139 1.346(5) . ?
C139 H139 0.9300 . ?
C139 C140 1.325(6) . ?
C140 H140 0.9300 . ?
C140 C141 1.383(6) . ?
C141 H141 0.9300 . ?
C141 C142 1.401(6) . ?
C142 H142 0.9300 . ?
C1 C2 1.369(3) . ?
C1 C6 1.383(3) . ?
C1 C33 1.441(3) . ?
C2 C2 1.378(5) 3_566 ?
C2 C3 1.364(3) . ?
C3 C4 1.382(3) . ?
C3 C32 1.447(3) 3_566 ?
C4 C5 1.424(3) . ?
C4 C30 1.495(3) 3_566 ?
C5 H5 0.9300 . ?
C5 C6 1.421(3) . ?
C6 C7 1.499(3) . ?
C7 C8 1.425(3) . ?
C7 C34 1.401(3) . ?
C8 C9 1.411(3) . ?
C8 C13 1.414(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(4) . ?
C11 C12 1.366(4) . ?
C11 C37 1.516(7) . ?
C11 C37A 1.647(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.407(3) . ?
C13 C14 1.458(3) . ?
C14 C15 1.405(3) . ?
C14 C35 1.419(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(3) . ?
C16 C17 1.404(3) . ?
C16 C45 1.530(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(3) . ?
C18 C19 1.521(3) . ?
C18 C35 1.431(3) . ?
C19 C20 1.378(3) . ?
C19 C36 1.429(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.404(3) . ?
C21 C22 1.369(4) . ?
C21 C53 1.526(8) . ?
C21 C53A 1.610(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.410(3) . ?
C23 C24 1.457(3) . ?
C23 C36 1.421(3) . ?
C24 C25 1.402(3) . ?
C24 C29 1.418(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(3) . ?
C26 C27 1.398(3) . ?
C26 C61 1.534(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.400(3) . ?
C29 C30 1.418(3) . ?
C30 C31 1.400(3) . ?
C31 C32 1.470(3) . ?
C31 C36 1.429(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.464(3) . ?
C34 C35 1.424(3) . ?
C45 C46 1.527(4) . ?
C45 C47 1.530(4) . ?
C45 C48 1.564(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.545(5) . ?
C49 C50 1.543(6) . ?
C49 C51 1.523(5) . ?
C49 C52 1.522(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61 C62 1.529(4) . ?
C61 C63 1.528(4) . ?
C61 C64 1.546(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.535(4) . ?
C65 C66 1.533(5) . ?
C65 C67 1.528(6) . ?
C65 C68 1.519(5) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C37 C38 1.532(7) . ?
C37 C39 1.546(8) . ?
C37 C40 1.541(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.517(7) . ?
C41 C42 1.520(9) . ?
C41 C43A 1.531(7) . ?
C41 C44 1.514(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C53 C54 1.537(7) . ?
C53 C55 1.561(7) . ?
C53 C56 1.546(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.518(7) . ?
C57 C58 1.531(7) . ?
C57 C59 1.615(8) . ?
C57 C60 1.505(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C37A C38A 1.532(8) . ?
C37A C39A 1.537(8) . ?
C37A C40A 1.525(7) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.532(8) . ?
C41A C42A 1.557(9) . ?
C41A C43 1.559(8) . ?
C41A C44A 1.546(9) . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43 H43D 0.9600 . ?
C43 H43E 0.9600 . ?
C43 H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C53A C54A 1.542(9) . ?
C53A C55A 1.551(9) . ?
C53A C56A 1.553(9) . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A H56C 0.9700 . ?
C56A H56D 0.9700 . ?
C56A C57A 1.566(9) . ?
C57A C58A 1.539(9) . ?
C57A C59A 1.534(9) . ?
C57A C60A 1.621(9) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C69 C70 1.370(3) . ?
C69 C74 1.393(3) . ?
C69 C101 1.433(3) . ?
C70 C70 1.389(4) 3_666 ?
C70 C71 1.355(3) . ?
C71 C72 1.393(3) . ?
C71 C100 1.441(3) 3_666 ?
C72 C73 1.424(3) . ?
C72 C98 1.488(3) 3_666 ?
C73 H73 0.9300 . ?
C73 C74 1.420(3) . ?
C74 C75 1.493(3) . ?
C75 C76 1.430(3) . ?
C75 C102 1.399(3) . ?
C76 C77 1.405(3) . ?
C76 C81 1.415(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.371(3) . ?
C78 H78 0.9300 . ?
C78 C79 1.407(3) . ?
C79 C80 1.375(3) . ?
C79 C105 1.543(3) . ?
C80 H80 0.9300 . ?
C80 C81 1.415(3) . ?
C81 C82 1.459(3) . ?
C82 C83 1.405(3) . ?
C82 C103 1.425(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.376(3) . ?
C84 C85 1.402(3) . ?
C84 C113 1.545(8) . ?
C84 C1G 1.53(2) . ?
C85 H85 0.9300 . ?
C85 C86 1.384(3) . ?
C86 C87 1.515(3) . ?
C86 C103 1.426(3) . ?
C87 C88 1.363(3) . ?
C87 C104 1.430(3) . ?
C88 H88 0.9300 . ?
C88 C89 1.409(3) . ?
C89 C90 1.377(3) . ?
C89 C121 1.529(3) . ?
C90 H90 0.9300 . ?
C90 C91 1.404(3) . ?
C91 C92 1.468(3) . ?
C91 C104 1.421(3) . ?
C92 C93 1.402(3) . ?
C92 C97 1.416(3) . ?
C93 H93 0.9300 . ?
C93 C94 1.391(3) . ?
C94 C95 1.393(3) . ?
C94 C129 1.539(4) . ?
C95 H95 0.9300 . ?
C95 C96 1.369(3) . ?
C96 H96 0.9300 . ?
C96 C97 1.409(3) . ?
C97 C98 1.420(3) . ?
C98 C99 1.405(3) . ?
C99 C100 1.462(3) . ?
C99 C104 1.424(3) . ?
C100 C101 1.395(3) . ?
C101 C102 1.467(3) . ?
C102 C103 1.423(3) . ?
C105 C106 1.539(4) . ?
C105 C107 1.524(4) . ?
C105 C108 1.559(4) . ?
C106 H10A 0.9600 . ?
C106 H10B 0.9600 . ?
C106 H10C 0.9600 . ?
C107 H10D 0.9600 . ?
C107 H10E 0.9600 . ?
C107 H10F 0.9600 . ?
C108 H10G 0.9700 . ?
C108 H10H 0.9700 . ?
C108 C109 1.527(4) . ?
C109 C110 1.621(5) . ?
C109 C111 1.490(7) . ?
C109 C112 1.499(6) . ?
C109 C1I 1.634(9) . ?
C109 C1J 1.471(8) . ?
C109 C1K 1.512(10) . ?
C121 C122 1.548(4) . ?
C121 C123 1.513(4) . ?
C121 C124 1.535(4) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C124 H12G 0.9700 . ?
C124 H12H 0.9700 . ?
C124 C125 1.543(5) . ?
C125 C126 1.85(3) . ?
C125 C127 1.45(3) . ?
C125 C128 1.352(19) . ?
C125 C1L 1.561(8) . ?
C125 C1M 1.586(7) . ?
C125 C1N 1.496(7) . ?
C126 H12I 0.9600 . ?
C126 H12J 0.9600 . ?
C126 H12K 0.9600 . ?
C127 H12L 0.9600 . ?
C127 H12M 0.9600 . ?
C127 H12N 0.9600 . ?
C128 H12O 0.9600 . ?
C128 H12P 0.9600 . ?
C128 H12Q 0.9600 . ?
C129 C130 1.527(4) . ?
C129 C131 1.539(4) . ?
C129 C132 1.554(4) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C132 H13G 0.9700 . ?
C132 H13H 0.9700 . ?
C132 C133 1.538(4) . ?
C133 C134 1.535(6) . ?
C133 C135 1.542(5) . ?
C133 C136 1.515(5) . ?
C134 H13I 0.9600 . ?
C134 H13J 0.9600 . ?
C134 H13K 0.9600 . ?
C135 H13L 0.9600 . ?
C135 H13M 0.9600 . ?
C135 H13N 0.9600 . ?
C136 H13O 0.9600 . ?
C136 H13P 0.9600 . ?
C136 H13Q 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C113 C114 1.539(6) . ?
C113 C115 1.531(6) . ?
C113 C116 1.557(7) . ?
C114 H11J 0.9600 . ?
C114 H11K 0.9600 . ?
C114 H11L 0.9600 . ?
C115 H11M 0.9600 . ?
C115 H11N 0.9600 . ?
C115 H11O 0.9600 . ?
C116 H11P 0.9700 . ?
C116 H11Q 0.9700 . ?
C116 C117 1.541(6) . ?
C117 C118 1.527(7) . ?
C117 C119 1.538(8) . ?
C117 C120 1.527(7) . ?
C118 H11R 0.9600 . ?
C118 H11S 0.9600 . ?
C118 H11T 0.9600 . ?
C119 H11U 0.9600 . ?
C119 H11V 0.9600 . ?
C119 H11W 0.9600 . ?
C120 H12R 0.9600 . ?
C120 H12S 0.9600 . ?
C120 H12T 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C1G 1.532(10) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1G 1.546(10) . ?
C1B C1H 1.540(9) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1C C1G 1.543(10) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1D C1H 1.534(9) . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1E C1H 1.538(9) . ?
C1F H1FA 0.9600 . ?
C1F H1FB 0.9600 . ?
C1F H1FC 0.9600 . ?
C1F C1H 1.536(10) . ?
C1I H1IA 0.9600 . ?
C1I H1IB 0.9600 . ?
C1I H1IC 0.9600 . ?
C1J H1JA 0.9600 . ?
C1J H1JB 0.9600 . ?
C1J H1JC 0.9600 . ?
C1K H1KA 0.9600 . ?
C1K H1KB 0.9600 . ?
C1K H1KC 0.9600 . ?
C1L H1LA 0.9600 . ?
C1L H1LB 0.9600 . ?
C1L H1LC 0.9600 . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
C1N H1NA 0.9600 . ?
C1N H1NB 0.9600 . ?
C1N H1NC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C138 C137 Cl1 119.0(3) . . ?
C138 C137 C142 120.7(4) . . ?
C142 C137 Cl1 120.2(3) . . ?
C137 C138 H138 119.0 . . ?
C139 C138 C137 121.9(4) . . ?
C139 C138 H138 119.0 . . ?
C138 C139 H139 120.5 . . ?
C140 C139 C138 119.1(5) . . ?
C140 C139 H139 120.5 . . ?
C139 C140 H140 119.4 . . ?
C139 C140 C141 121.2(5) . . ?
C141 C140 H140 119.4 . . ?
C140 C141 H141 120.1 . . ?
C140 C141 C142 119.9(5) . . ?
C142 C141 H141 120.1 . . ?
C137 C142 C141 117.0(4) . . ?
C137 C142 H142 121.5 . . ?
C141 C142 H142 121.5 . . ?
C2 C1 C6 121.05(19) . . ?
C2 C1 C33 123.2(2) . . ?
C6 C1 C33 115.33(19) . . ?
C1 C2 C2 119.0(2) . 3_566 ?
C3 C2 C1 121.1(2) . . ?
C3 C2 C2 119.6(3) . 3_566 ?
C2 C3 C4 121.2(2) . . ?
C2 C3 C32 123.1(2) . 3_566 ?
C4 C3 C32 115.25(18) . 3_566 ?
C3 C4 C5 118.16(18) . . ?
C3 C4 C30 102.97(18) . 3_566 ?
C5 C4 C30 138.04(19) . 3_566 ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.05(19) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.27(19) . . ?
C1 C6 C7 102.79(17) . . ?
C5 C6 C7 138.3(2) . . ?
C8 C7 C6 129.45(18) . . ?
C34 C7 C6 109.44(18) . . ?
C34 C7 C8 120.35(18) . . ?
C9 C8 C7 123.64(19) . . ?
C9 C8 C13 118.5(2) . . ?
C13 C8 C7 117.86(19) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C37 120.5(3) . . ?
C10 C11 C37A 117.7(3) . . ?
C12 C11 C10 117.3(2) . . ?
C12 C11 C37 121.6(3) . . ?
C12 C11 C37A 121.3(3) . . ?
C11 C12 H12 118.2 . . ?
C11 C12 C13 123.6(2) . . ?
C13 C12 H12 118.2 . . ?
C8 C13 C14 120.3(2) . . ?
C12 C13 C8 117.9(2) . . ?
C12 C13 C14 121.72(19) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 C35 119.1(2) . . ?
C35 C14 C13 119.87(19) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 116.7(2) . . ?
C15 C16 C45 122.8(2) . . ?
C17 C16 C45 120.5(2) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 C16 124.5(2) . . ?
C18 C17 H17 117.8 . . ?
C17 C18 C19 112.77(18) . . ?
C17 C18 C35 117.1(2) . . ?
C35 C18 C19 129.18(19) . . ?
C20 C19 C18 113.68(19) . . ?
C20 C19 C36 117.9(2) . . ?
C36 C19 C18 126.85(19) . . ?
C19 C20 H20 118.0 . . ?
C19 C20 C21 124.0(2) . . ?
C21 C20 H20 118.0 . . ?
C20 C21 C53 123.6(3) . . ?
C20 C21 C53A 118.3(4) . . ?
C22 C21 C20 116.5(2) . . ?
C22 C21 C53 119.4(3) . . ?
C22 C21 C53A 123.5(4) . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 122.5(2) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 C36 119.0(2) . . ?
C36 C23 C24 119.96(18) . . ?
C25 C24 C23 122.55(19) . . ?
C25 C24 C29 117.7(2) . . ?
C29 C24 C23 119.77(19) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 C24 123.3(2) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C27 117.5(2) . . ?
C25 C26 C61 120.3(2) . . ?
C27 C26 C61 122.2(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 118.83(19) . . ?
C28 C29 C30 122.90(19) . . ?
C30 C29 C24 118.23(19) . . ?
C29 C30 C4 128.62(19) . 3_566 ?
C31 C30 C4 109.72(17) . 3_566 ?
C31 C30 C29 120.76(18) . . ?
C30 C31 C32 109.29(17) . . ?
C30 C31 C36 121.81(18) . . ?
C36 C31 C32 126.08(19) . . ?
C3 C32 C31 102.72(18) 3_566 . ?
C33 C32 C3 117.17(18) . 3_566 ?
C33 C32 C31 139.46(19) . . ?
C1 C33 C34 102.98(18) . . ?
C32 C33 C1 117.54(19) . . ?
C32 C33 C34 138.95(18) . . ?
C7 C34 C33 109.34(17) . . ?
C7 C34 C35 122.4(2) . . ?
C35 C34 C33 126.07(19) . . ?
C14 C35 C18 118.67(18) . . ?
C14 C35 C34 116.44(18) . . ?
C34 C35 C18 124.6(2) . . ?
C19 C36 C31 124.66(18) . . ?
C23 C36 C19 118.10(18) . . ?
C23 C36 C31 116.79(19) . . ?
C16 C45 C47 112.7(2) . . ?
C16 C45 C48 110.0(2) . . ?
C46 C45 C16 108.0(2) . . ?
C46 C45 C47 108.0(2) . . ?
C46 C45 C48 106.7(3) . . ?
C47 C45 C48 111.3(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 106.6 . . ?
C45 C48 H48B 106.6 . . ?
H48A C48 H48B 106.5 . . ?
C49 C48 C45 123.1(3) . . ?
C49 C48 H48A 106.6 . . ?
C49 C48 H48B 106.6 . . ?
C50 C49 C48 104.4(3) . . ?
C51 C49 C48 112.1(3) . . ?
C51 C49 C50 104.7(3) . . ?
C52 C49 C48 114.2(3) . . ?
C52 C49 C50 108.9(4) . . ?
C52 C49 C51 111.7(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 C61 C64 111.3(2) . . ?
C62 C61 C26 107.2(2) . . ?
C62 C61 C64 106.8(2) . . ?
C63 C61 C26 111.59(19) . . ?
C63 C61 C62 106.9(2) . . ?
C63 C61 C64 112.7(2) . . ?
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 . . ?
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 C64 H64A 106.4 . . ?
C61 C64 H64B 106.4 . . ?
H64A C64 H64B 106.5 . . ?
C65 C64 C61 123.7(2) . . ?
C65 C64 H64A 106.4 . . ?
C65 C64 H64B 106.4 . . ?
C66 C65 C64 112.1(3) . . ?
C67 C65 C64 106.1(3) . . ?
C67 C65 C66 106.5(3) . . ?
C68 C65 C64 113.9(3) . . ?
C68 C65 C66 108.2(3) . . ?
C68 C65 C67 109.9(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C11 C37 C38 101.5(4) . . ?
C11 C37 C39 111.7(7) . . ?
C11 C37 C40 111.3(4) . . ?
C38 C37 C39 109.3(6) . . ?
C38 C37 C40 112.7(5) . . ?
C40 C37 C39 110.2(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 105.8 . . ?
C37 C40 H40B 105.8 . . ?
H40A C40 H40B 106.2 . . ?
C41 C40 C37 126.1(5) . . ?
C41 C40 H40A 105.8 . . ?
C41 C40 H40B 105.8 . . ?
C40 C41 C42 113.1(8) . . ?
C40 C41 C43A 107.7(5) . . ?
C42 C41 C43A 111.0(9) . . ?
C44 C41 C40 111.2(6) . . ?
C44 C41 C42 110.4(10) . . ?
C44 C41 C43A 102.8(8) . . ?
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 . . ?
C41 C43A H43A 109.5 . . ?
C41 C43A H43B 109.5 . . ?
C41 C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 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 C53 C54 110.7(5) . . ?
C21 C53 C55 104.2(5) . . ?
C21 C53 C56 116.4(5) . . ?
C54 C53 C55 106.7(6) . . ?
C54 C53 C56 111.6(5) . . ?
C56 C53 C55 106.5(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 106.1 . . ?
C53 C56 H56B 106.1 . . ?
H56A C56 H56B 106.3 . . ?
C57 C56 C53 125.0(5) . . ?
C57 C56 H56A 106.1 . . ?
C57 C56 H56B 106.1 . . ?
C56 C57 C58 109.2(5) . . ?
C56 C57 C59 108.8(6) . . ?
C58 C57 C59 106.1(5) . . ?
C60 C57 C56 110.2(5) . . ?
C60 C57 C58 118.9(7) . . ?
C60 C57 C59 103.0(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C38A C37A C11 113.0(5) . . ?
C38A C37A C39A 106.9(7) . . ?
C39A C37A C11 108.2(7) . . ?
C40A C37A C11 110.3(5) . . ?
C40A C37A C38A 107.0(7) . . ?
C40A C37A C39A 111.5(8) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40C 106.4 . . ?
C37A C40A H40D 106.4 . . ?
C37A C40A C41A 123.9(6) . . ?
H40C C40A H40D 106.4 . . ?
C41A C40A H40C 106.4 . . ?
C41A C40A H40D 106.4 . . ?
C40A C41A C42A 117.5(8) . . ?
C40A C41A C43 107.0(7) . . ?
C40A C41A C44A 111.9(8) . . ?
C42A C41A C43 106.2(9) . . ?
C44A C41A C42A 106.6(7) . . ?
C44A C41A C43 107.0(7) . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C43 H43D 109.5 . . ?
C41A C43 H43E 109.5 . . ?
C41A C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
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 . . ?
C54A C53A C21 114.3(8) . . ?
C54A C53A C55A 105.5(10) . . ?
C54A C53A C56A 110.3(9) . . ?
C55A C53A C21 110.0(10) . . ?
C55A C53A C56A 110.5(11) . . ?
C56A C53A C21 106.4(8) . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53A C56A H56C 107.0 . . ?
C53A C56A H56D 107.0 . . ?
C53A C56A C57A 121.4(9) . . ?
H56C C56A H56D 106.7 . . ?
C57A C56A H56C 107.0 . . ?
C57A C56A H56D 107.0 . . ?
C56A C57A C60A 129.5(9) . . ?
C58A C57A C56A 109.9(10) . . ?
C58A C57A C60A 97.9(9) . . ?
C59A C57A C56A 110.6(11) . . ?
C59A C57A C58A 107.4(10) . . ?
C59A C57A C60A 99.4(9) . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C70 C69 C74 120.54(19) . . ?
C70 C69 C101 123.56(19) . . ?
C74 C69 C101 115.45(18) . . ?
C69 C70 C70 118.7(2) . 3_666 ?
C71 C70 C69 121.8(2) . . ?
C71 C70 C70 119.2(2) . 3_666 ?
C70 C71 C72 120.75(19) . . ?
C70 C71 C100 123.68(19) . 3_666 ?
C72 C71 C100 114.91(19) . 3_666 ?
C71 C72 C73 118.32(18) . . ?
C71 C72 C98 102.98(17) . 3_666 ?
C73 C72 C98 137.79(19) . 3_666 ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 119.97(18) . . ?
C74 C73 H73 120.0 . . ?
C69 C74 C73 118.33(18) . . ?
C69 C74 C75 102.69(17) . . ?
C73 C74 C75 138.09(19) . . ?
C76 C75 C74 129.95(19) . . ?
C102 C75 C74 109.36(17) . . ?
C102 C75 C76 119.95(18) . . ?
C77 C76 C75 123.00(18) . . ?
C77 C76 C81 118.66(19) . . ?
C81 C76 C75 118.31(18) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 C76 121.42(19) . . ?
C78 C77 H77 119.3 . . ?
C77 C78 H78 119.3 . . ?
C77 C78 C79 121.34(19) . . ?
C79 C78 H78 119.3 . . ?
C78 C79 C105 119.53(19) . . ?
C80 C79 C78 117.3(2) . . ?
C80 C79 C105 123.1(2) . . ?
C79 C80 H80 118.4 . . ?
C79 C80 C81 123.2(2) . . ?
C81 C80 H80 118.4 . . ?
C76 C81 C80 117.97(19) . . ?
C76 C81 C82 120.36(19) . . ?
C80 C81 C82 121.63(18) . . ?
C83 C82 C81 122.3(2) . . ?
C83 C82 C103 118.63(19) . . ?
C103 C82 C81 119.11(18) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 C82 122.2(2) . . ?
C84 C83 H83 118.9 . . ?
C83 C84 C85 117.2(2) . . ?
C83 C84 C113 122.4(3) . . ?
C83 C84 C1G 123.4(5) . . ?
C85 C84 C113 120.4(3) . . ?
C85 C84 C1G 118.7(5) . . ?
C84 C85 H85 118.2 . . ?
C86 C85 C84 123.6(2) . . ?
C86 C85 H85 118.2 . . ?
C85 C86 C87 113.50(19) . . ?
C85 C86 C103 117.6(2) . . ?
C103 C86 C87 127.61(18) . . ?
C88 C87 C86 113.64(19) . . ?
C88 C87 C104 118.1(2) . . ?
C104 C87 C86 127.12(19) . . ?
C87 C88 H88 118.1 . . ?
C87 C88 C89 123.9(2) . . ?
C89 C88 H88 118.1 . . ?
C88 C89 C121 120.1(2) . . ?
C90 C89 C88 116.5(2) . . ?
C90 C89 C121 123.4(2) . . ?
C89 C90 H90 118.8 . . ?
C89 C90 C91 122.5(2) . . ?
C91 C90 H90 118.8 . . ?
C90 C91 C92 122.0(2) . . ?
C90 C91 C104 118.66(19) . . ?
C104 C91 C92 119.21(19) . . ?
C93 C92 C91 122.3(2) . . ?
C93 C92 C97 117.91(19) . . ?
C97 C92 C91 119.82(19) . . ?
C92 C93 H93 118.6 . . ?
C94 C93 C92 122.8(2) . . ?
C94 C93 H93 118.6 . . ?
C93 C94 C95 118.0(2) . . ?
C93 C94 C129 120.2(2) . . ?
C95 C94 C129 121.8(2) . . ?
C94 C95 H95 119.5 . . ?
C96 C95 C94 120.9(2) . . ?
C96 C95 H95 119.5 . . ?
C95 C96 H96 119.3 . . ?
C95 C96 C97 121.4(2) . . ?
C97 C96 H96 119.3 . . ?
C92 C97 C98 118.36(18) . . ?
C96 C97 C92 118.8(2) . . ?
C96 C97 C98 122.7(2) . . ?
C97 C98 C72 129.00(19) . 3_666 ?
C99 C98 C72 109.57(17) . 3_666 ?
C99 C98 C97 120.26(18) . . ?
C98 C99 C100 109.36(17) . . ?
C98 C99 C104 121.99(19) . . ?
C104 C99 C100 125.10(18) . . ?
C71 C100 C99 103.10(17) 3_666 . ?
C101 C100 C71 117.10(18) . 3_666 ?
C101 C100 C99 138.98(19) . . ?
C69 C101 C102 102.70(17) . . ?
C100 C101 C69 117.38(18) . . ?
C100 C101 C102 139.30(19) . . ?
C75 C102 C101 109.67(17) . . ?
C75 C102 C103 122.31(19) . . ?
C103 C102 C101 125.76(18) . . ?
C82 C103 C86 118.96(18) . . ?
C102 C103 C82 117.15(18) . . ?
C102 C103 C86 123.64(19) . . ?
C91 C104 C87 118.34(19) . . ?
C91 C104 C99 117.01(18) . . ?
C99 C104 C87 123.88(19) . . ?
C79 C105 C108 105.05(19) . . ?
C106 C105 C79 107.3(2) . . ?
C106 C105 C108 113.7(2) . . ?
C107 C105 C79 110.6(2) . . ?
C107 C105 C106 108.3(2) . . ?
C107 C105 C108 111.8(2) . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C105 C107 H10D 109.5 . . ?
C105 C107 H10E 109.5 . . ?
C105 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C105 C108 H10G 106.0 . . ?
C105 C108 H10H 106.0 . . ?
H10G C108 H10H 106.3 . . ?
C109 C108 C105 125.1(2) . . ?
C109 C108 H10G 106.0 . . ?
C109 C108 H10H 106.0 . . ?
C108 C109 C110 105.7(3) . . ?
C108 C109 C1I 98.5(5) . . ?
C111 C109 C108 108.3(7) . . ?
C111 C109 C110 104.1(6) . . ?
C111 C109 C112 113.6(7) . . ?
C112 C109 C108 118.4(3) . . ?
C112 C109 C110 105.6(4) . . ?
C1J C109 C108 124.5(6) . . ?
C1J C109 C1I 97.8(9) . . ?
C1J C109 C1K 121.1(14) . . ?
C1K C109 C108 108.7(13) . . ?
C1K C109 C1I 97.4(12) . . ?
C89 C121 C122 105.7(2) . . ?
C89 C121 C124 114.0(2) . . ?
C123 C121 C89 112.4(2) . . ?
C123 C121 C122 107.3(3) . . ?
C123 C121 C124 112.0(2) . . ?
C124 C121 C122 104.7(2) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 107.0 . . ?
C121 C124 H12H 107.0 . . ?
C121 C124 C125 121.3(3) . . ?
H12G C124 H12H 106.7 . . ?
C125 C124 H12G 107.0 . . ?
C125 C124 H12H 107.0 . . ?
C124 C125 C126 90.6(7) . . ?
C124 C125 C1L 114.6(4) . . ?
C124 C125 C1M 111.2(4) . . ?
C127 C125 C124 112.4(13) . . ?
C127 C125 C126 87.3(19) . . ?
C128 C125 C124 111.5(9) . . ?
C128 C125 C126 97.1(14) . . ?
C128 C125 C127 135.8(16) . . ?
C1L C125 C1M 100.6(8) . . ?
C1N C125 C124 112.9(7) . . ?
C1N C125 C1L 108.9(7) . . ?
C1N C125 C1M 108.0(6) . . ?
C125 C126 H12I 109.5 . . ?
C125 C126 H12J 109.5 . . ?
C125 C126 H12K 109.5 . . ?
H12I C126 H12J 109.5 . . ?
H12I C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C125 C127 H12L 109.5 . . ?
C125 C127 H12M 109.5 . . ?
C125 C127 H12N 109.5 . . ?
H12L C127 H12M 109.5 . . ?
H12L C127 H12N 109.5 . . ?
H12M C127 H12N 109.5 . . ?
C125 C128 H12O 109.5 . . ?
C125 C128 H12P 109.5 . . ?
C125 C128 H12Q 109.5 . . ?
H12O C128 H12P 109.5 . . ?
H12O C128 H12Q 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
C94 C129 C131 111.2(2) . . ?
C94 C129 C132 111.0(2) . . ?
C130 C129 C94 107.9(2) . . ?
C130 C129 C131 108.3(2) . . ?
C130 C129 C132 107.0(2) . . ?
C131 C129 C132 111.3(3) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 106.3 . . ?
C129 C132 H13H 106.3 . . ?
H13G C132 H13H 106.4 . . ?
C133 C132 C129 124.0(2) . . ?
C133 C132 H13G 106.3 . . ?
C133 C132 H13H 106.3 . . ?
C132 C133 C135 111.9(3) . . ?
C134 C133 C132 105.9(3) . . ?
C134 C133 C135 107.2(3) . . ?
C136 C133 C132 114.3(3) . . ?
C136 C133 C134 109.2(4) . . ?
C136 C133 C135 108.1(3) . . ?
C133 C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
H13I C134 H13J 109.5 . . ?
H13I C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C133 C135 H13L 109.5 . . ?
C133 C135 H13M 109.5 . . ?
C133 C135 H13N 109.5 . . ?
H13L C135 H13M 109.5 . . ?
H13L C135 H13N 109.5 . . ?
H13M C135 H13N 109.5 . . ?
C133 C136 H13O 109.5 . . ?
C133 C136 H13P 109.5 . . ?
C133 C136 H13Q 109.5 . . ?
H13O C136 H13P 109.5 . . ?
H13O C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C84 C113 C116 111.9(4) . . ?
C114 C113 C84 106.5(5) . . ?
C114 C113 C116 106.6(5) . . ?
C115 C113 C84 112.5(4) . . ?
C115 C113 C114 107.0(5) . . ?
C115 C113 C116 111.9(5) . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C113 C115 H11M 109.5 . . ?
C113 C115 H11N 109.5 . . ?
C113 C115 H11O 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C113 C116 H11P 106.1 . . ?
C113 C116 H11Q 106.1 . . ?
H11P C116 H11Q 106.3 . . ?
C117 C116 C113 124.8(4) . . ?
C117 C116 H11P 106.1 . . ?
C117 C116 H11Q 106.1 . . ?
C118 C117 C116 112.7(7) . . ?
C118 C117 C119 113.0(8) . . ?
C118 C117 C120 105.5(6) . . ?
C119 C117 C116 111.8(7) . . ?
C120 C117 C116 106.6(4) . . ?
C120 C117 C119 106.6(6) . . ?
C117 C118 H11R 109.5 . . ?
C117 C118 H11S 109.5 . . ?
C117 C118 H11T 109.5 . . ?
H11R C118 H11S 109.5 . . ?
H11R C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C117 C119 H11U 109.5 . . ?
C117 C119 H11V 109.5 . . ?
C117 C119 H11W 109.5 . . ?
H11U C119 H11V 109.5 . . ?
H11U C119 H11W 109.5 . . ?
H11V C119 H11W 109.5 . . ?
C117 C120 H12R 109.5 . . ?
C117 C120 H12S 109.5 . . ?
C117 C120 H12T 109.5 . . ?
H12R C120 H12S 109.5 . . ?
H12R C120 H12T 109.5 . . ?
H12S C120 H12T 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1G C1A H1AA 109.5 . . ?
C1G C1A H1AB 109.5 . . ?
C1G C1A H1AC 109.5 . . ?
H1BA C1B H1BB 106.0 . . ?
C1G C1B H1BA 105.4 . . ?
C1G C1B H1BB 105.4 . . ?
C1H C1B H1BA 105.4 . . ?
C1H C1B H1BB 105.4 . . ?
C1H C1B C1G 127.5(10) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C1G C1C H1CA 109.5 . . ?
C1G C1C H1CB 109.5 . . ?
C1G C1C H1CC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1H C1D H1DA 109.5 . . ?
C1H C1D H1DB 109.5 . . ?
C1H C1D H1DC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1H C1E H1EA 109.5 . . ?
C1H C1E H1EB 109.5 . . ?
C1H C1E H1EC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C1H C1F H1FA 109.5 . . ?
C1H C1F H1FB 109.5 . . ?
C1H C1F H1FC 109.5 . . ?
C84 C1G C1A 111.4(10) . . ?
C84 C1G C1B 103.9(9) . . ?
C84 C1G C1C 114.2(10) . . ?
C1A C1G C1B 106.2(10) . . ?
C1A C1G C1C 108.0(12) . . ?
C1C C1G C1B 113.0(12) . . ?
C1D C1H C1B 111.2(10) . . ?
C1D C1H C1E 110.3(11) . . ?
C1D C1H C1F 109.3(11) . . ?
C1E C1H C1B 113.5(13) . . ?
C1F C1H C1B 105.1(13) . . ?
C1F C1H C1E 107.3(11) . . ?
C109 C1I H1IA 109.5 . . ?
C109 C1I H1IB 109.5 . . ?
C109 C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C109 C1J H1JA 109.5 . . ?
C109 C1J H1JB 109.5 . . ?
C109 C1J H1JC 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C109 C1K H1KA 109.5 . . ?
C109 C1K H1KB 109.5 . . ?
C109 C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C125 C1L H1LA 109.5 . . ?
C125 C1L H1LB 109.5 . . ?
C125 C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C125 C1M H1MA 109.5 . . ?
C125 C1M H1MB 109.5 . . ?
C125 C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C125 C1N H1NA 109.5 . . ?
C125 C1N H1NB 109.5 . . ?
C125 C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 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
Cl1 C137 C138 C139 -179.3(4) . . . . ?
Cl1 C137 C142 C141 -177.4(4) . . . . ?
C137 C138 C139 C140 -4.6(7) . . . . ?
C138 C137 C142 C141 -0.8(7) . . . . ?
C138 C139 C140 C141 1.8(9) . . . . ?
C139 C140 C141 C142 1.4(10) . . . . ?
C140 C141 C142 C137 -1.8(8) . . . . ?
C142 C137 C138 C139 4.1(6) . . . . ?
C1 C2 C3 C4 4.7(4) . . . . ?
C1 C2 C3 C32 176.8(2) . . . 3_566 ?
C1 C6 C7 C8 166.4(2) . . . . ?
C1 C6 C7 C34 -3.5(2) . . . . ?
C1 C33 C34 C7 -1.6(2) . . . . ?
C1 C33 C34 C35 -165.0(2) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
C2 C1 C6 C7 -170.5(2) . . . . ?
C2 C1 C33 C32 -1.1(3) . . . . ?
C2 C1 C33 C34 172.1(2) . . . . ?
C2 C2 C3 C4 -168.3(3) 3_566 . . . ?
C2 C2 C3 C32 3.8(5) 3_566 . . 3_566 ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C2 C3 C4 C30 170.3(2) . . . 3_566 ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C3 C32 C33 C1 4.1(3) 3_566 . . . ?
C3 C32 C33 C34 -165.8(2) 3_566 . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C4 C5 C6 C7 170.4(2) . . . . ?
C4 C30 C31 C32 1.0(2) 3_566 . . . ?
C4 C30 C31 C36 163.05(19) 3_566 . . . ?
C5 C6 C7 C8 -3.4(4) . . . . ?
C5 C6 C7 C34 -173.3(2) . . . . ?
C6 C1 C2 C2 168.0(3) . . . 3_566 ?
C6 C1 C2 C3 -5.1(4) . . . . ?
C6 C1 C33 C32 -174.0(2) . . . . ?
C6 C1 C33 C34 -0.8(3) . . . . ?
C6 C7 C8 C9 22.2(4) . . . . ?
C6 C7 C8 C13 -156.7(2) . . . . ?
C6 C7 C34 C33 3.2(2) . . . . ?
C6 C7 C34 C35 167.35(19) . . . . ?
C7 C8 C9 C10 -178.3(2) . . . . ?
C7 C8 C13 C12 176.5(2) . . . . ?
C7 C8 C13 C14 -5.8(3) . . . . ?
C7 C34 C35 C14 -11.5(3) . . . . ?
C7 C34 C35 C18 174.3(2) . . . . ?
C8 C7 C34 C33 -167.73(19) . . . . ?
C8 C7 C34 C35 -3.6(3) . . . . ?
C8 C9 C10 C11 1.8(4) . . . . ?
C8 C13 C14 C15 169.5(2) . . . . ?
C8 C13 C14 C35 -9.3(3) . . . . ?
C9 C8 C13 C12 -2.4(3) . . . . ?
C9 C8 C13 C14 175.2(2) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
C9 C10 C11 C37 168.5(3) . . . . ?
C9 C10 C11 C37A -160.7(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C37 C38 65.5(5) . . . . ?
C10 C11 C37 C39 -178.1(5) . . . . ?
C10 C11 C37 C40 -54.6(6) . . . . ?
C10 C11 C37A C38A 64.3(6) . . . . ?
C10 C11 C37A C39A -177.6(6) . . . . ?
C10 C11 C37A C40A -55.4(6) . . . . ?
C11 C12 C13 C8 2.1(4) . . . . ?
C11 C12 C13 C14 -175.5(2) . . . . ?
C11 C37 C40 C41 170.1(6) . . . . ?
C11 C37A C40A C41A -64.6(8) . . . . ?
C12 C11 C37 C38 -124.1(4) . . . . ?
C12 C11 C37 C39 -7.8(7) . . . . ?
C12 C11 C37 C40 115.8(4) . . . . ?
C12 C11 C37A C38A -93.3(6) . . . . ?
C12 C11 C37A C39A 24.8(8) . . . . ?
C12 C11 C37A C40A 146.9(4) . . . . ?
C12 C13 C14 C15 -13.0(3) . . . . ?
C12 C13 C14 C35 168.2(2) . . . . ?
C13 C8 C9 C10 0.6(3) . . . . ?
C13 C14 C15 C16 179.0(2) . . . . ?
C13 C14 C35 C18 -167.76(19) . . . . ?
C13 C14 C35 C34 17.6(3) . . . . ?
C14 C15 C16 C17 -8.3(3) . . . . ?
C14 C15 C16 C45 173.2(2) . . . . ?
C15 C14 C35 C18 13.4(3) . . . . ?
C15 C14 C35 C34 -161.3(2) . . . . ?
C15 C16 C17 C18 7.9(3) . . . . ?
C15 C16 C45 C46 120.9(3) . . . . ?
C15 C16 C45 C47 1.7(3) . . . . ?
C15 C16 C45 C48 -123.1(3) . . . . ?
C16 C17 C18 C19 -166.9(2) . . . . ?
C16 C17 C18 C35 3.1(3) . . . . ?
C16 C45 C48 C49 66.4(4) . . . . ?
C17 C16 C45 C46 -57.6(3) . . . . ?
C17 C16 C45 C47 -176.8(2) . . . . ?
C17 C16 C45 C48 58.4(3) . . . . ?
C17 C18 C19 C20 62.8(3) . . . . ?
C17 C18 C19 C36 -102.4(2) . . . . ?
C17 C18 C35 C14 -13.6(3) . . . . ?
C17 C18 C35 C34 160.5(2) . . . . ?
C18 C19 C20 C21 -161.7(2) . . . . ?
C18 C19 C36 C23 150.2(2) . . . . ?
C18 C19 C36 C31 -37.8(3) . . . . ?
C19 C18 C35 C14 154.4(2) . . . . ?
C19 C18 C35 C34 -31.4(3) . . . . ?
C19 C20 C21 C22 6.2(4) . . . . ?
C19 C20 C21 C53 178.1(4) . . . . ?
C19 C20 C21 C53A -159.5(4) . . . . ?
C20 C19 C36 C23 -14.5(3) . . . . ?
C20 C19 C36 C31 157.5(2) . . . . ?
C20 C21 C22 C23 -7.7(4) . . . . ?
C20 C21 C53 C54 17.7(7) . . . . ?
C20 C21 C53 C55 132.0(5) . . . . ?
C20 C21 C53 C56 -111.1(5) . . . . ?
C20 C21 C53A C54A 55.0(9) . . . . ?
C20 C21 C53A C55A 173.4(8) . . . . ?
C20 C21 C53A C56A -66.9(8) . . . . ?
C21 C22 C23 C24 -178.4(2) . . . . ?
C21 C22 C23 C36 -1.9(4) . . . . ?
C21 C53 C56 C57 76.0(7) . . . . ?
C21 C53A C56A C57A -51.9(11) . . . . ?
C22 C21 C53 C54 -170.6(4) . . . . ?
C22 C21 C53 C55 -56.3(6) . . . . ?
C22 C21 C53 C56 60.6(6) . . . . ?
C22 C21 C53A C54A -109.6(8) . . . . ?
C22 C21 C53A C55A 8.8(11) . . . . ?
C22 C21 C53A C56A 128.4(7) . . . . ?
C22 C23 C24 C25 -14.7(4) . . . . ?
C22 C23 C24 C29 164.7(2) . . . . ?
C22 C23 C36 C19 13.2(3) . . . . ?
C22 C23 C36 C31 -159.5(2) . . . . ?
C23 C24 C25 C26 177.9(2) . . . . ?
C23 C24 C29 C28 179.1(2) . . . . ?
C23 C24 C29 C30 -3.2(3) . . . . ?
C24 C23 C36 C19 -170.3(2) . . . . ?
C24 C23 C36 C31 17.0(3) . . . . ?
C24 C25 C26 C27 3.8(4) . . . . ?
C24 C25 C26 C61 -178.8(2) . . . . ?
C24 C29 C30 C4 -155.5(2) . . . 3_566 ?
C24 C29 C30 C31 12.5(3) . . . . ?
C25 C24 C29 C28 -1.5(3) . . . . ?
C25 C24 C29 C30 176.2(2) . . . . ?
C25 C26 C27 C28 -3.2(4) . . . . ?
C25 C26 C61 C62 -66.3(3) . . . . ?
C25 C26 C61 C63 176.9(3) . . . . ?
C25 C26 C61 C64 50.1(3) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C26 C61 C64 C65 68.5(3) . . . . ?
C27 C26 C61 C62 111.0(3) . . . . ?
C27 C26 C61 C63 -5.8(4) . . . . ?
C27 C26 C61 C64 -132.6(3) . . . . ?
C27 C28 C29 C24 2.1(4) . . . . ?
C27 C28 C29 C30 -175.5(2) . . . . ?
C28 C29 C30 C4 22.1(4) . . . 3_566 ?
C28 C29 C30 C31 -169.9(2) . . . . ?
C29 C24 C25 C26 -1.5(4) . . . . ?
C29 C30 C31 C32 -169.06(19) . . . . ?
C29 C30 C31 C36 -7.0(3) . . . . ?
C30 C4 C5 C6 -169.5(2) 3_566 . . . ?
C30 C31 C32 C3 0.4(2) . . . 3_566 ?
C30 C31 C32 C33 170.1(3) . . . . ?
C30 C31 C36 C19 180.0(2) . . . . ?
C30 C31 C36 C23 -7.9(3) . . . . ?
C31 C32 C33 C1 -164.7(3) . . . . ?
C31 C32 C33 C34 25.4(5) . . . . ?
C32 C3 C4 C5 -173.8(2) 3_566 . . . ?
C32 C3 C4 C30 -2.4(3) 3_566 . . 3_566 ?
C32 C31 C36 C19 -21.2(3) . . . . ?
C32 C31 C36 C23 151.0(2) . . . . ?
C32 C33 C34 C7 169.2(3) . . . . ?
C32 C33 C34 C35 5.8(4) . . . . ?
C33 C1 C2 C2 -4.5(4) . . . 3_566 ?
C33 C1 C2 C3 -177.6(2) . . . . ?
C33 C1 C6 C5 174.9(2) . . . . ?
C33 C1 C6 C7 2.6(3) . . . . ?
C33 C34 C35 C14 150.0(2) . . . . ?
C33 C34 C35 C18 -24.3(3) . . . . ?
C34 C7 C8 C9 -168.9(2) . . . . ?
C34 C7 C8 C13 12.2(3) . . . . ?
C35 C14 C15 C16 -2.1(3) . . . . ?
C35 C18 C19 C20 -105.6(3) . . . . ?
C35 C18 C19 C36 89.1(3) . . . . ?
C36 C19 C20 C21 5.0(4) . . . . ?
C36 C23 C24 C25 168.9(2) . . . . ?
C36 C23 C24 C29 -11.8(3) . . . . ?
C36 C31 C32 C3 -160.7(2) . . . 3_566 ?
C36 C31 C32 C33 9.1(4) . . . . ?
C45 C16 C17 C18 -173.5(2) . . . . ?
C45 C48 C49 C50 -168.2(3) . . . . ?
C45 C48 C49 C51 79.0(4) . . . . ?
C45 C48 C49 C52 -49.3(5) . . . . ?
C46 C45 C48 C49 -176.7(3) . . . . ?
C47 C45 C48 C49 -59.1(4) . . . . ?
C61 C26 C27 C28 179.5(2) . . . . ?
C61 C64 C65 C66 78.8(4) . . . . ?
C61 C64 C65 C67 -165.4(3) . . . . ?
C61 C64 C65 C68 -44.4(5) . . . . ?
C62 C61 C64 C65 -174.8(3) . . . . ?
C63 C61 C64 C65 -57.7(3) . . . . ?
C37 C11 C12 C13 -170.4(3) . . . . ?
C37 C40 C41 C42 53.5(11) . . . . ?
C37 C40 C41 C43A 176.6(6) . . . . ?
C37 C40 C41 C44 -71.4(10) . . . . ?
C38 C37 C40 C41 56.9(8) . . . . ?
C39 C37 C40 C41 -65.4(9) . . . . ?
C53 C21 C22 C23 -180.0(4) . . . . ?
C53 C56 C57 C58 -168.9(6) . . . . ?
C53 C56 C57 C59 75.6(7) . . . . ?
C53 C56 C57 C60 -36.6(10) . . . . ?
C54 C53 C56 C57 -52.4(8) . . . . ?
C55 C53 C56 C57 -168.4(6) . . . . ?
C37A C11 C12 C13 158.0(4) . . . . ?
C37A C40A C41A C42A -73.8(10) . . . . ?
C37A C40A C41A C43 167.0(7) . . . . ?
C37A C40A C41A C44A 50.0(10) . . . . ?
C38A C37A C40A C41A 172.1(7) . . . . ?
C39A C37A C40A C41A 55.6(10) . . . . ?
C53A C21 C22 C23 157.2(5) . . . . ?
C53A C56A C57A C58A -81.6(13) . . . . ?
C53A C56A C57A C59A 160.0(11) . . . . ?
C53A C56A C57A C60A 37.6(16) . . . . ?
C54A C53A C56A C57A -176.4(9) . . . . ?
C55A C53A C56A C57A 67.4(14) . . . . ?
C69 C70 C71 C72 6.6(4) . . . . ?
C69 C70 C71 C100 176.8(2) . . . 3_666 ?
C69 C74 C75 C76 166.2(2) . . . . ?
C69 C74 C75 C102 -3.7(2) . . . . ?
C69 C101 C102 C75 -1.5(2) . . . . ?
C69 C101 C102 C103 -164.7(2) . . . . ?
C70 C69 C74 C73 1.4(3) . . . . ?
C70 C69 C74 C75 -169.7(2) . . . . ?
C70 C69 C101 C100 -1.3(3) . . . . ?
C70 C69 C101 C102 171.4(2) . . . . ?
C70 C70 C71 C72 -167.4(3) 3_666 . . . ?
C70 C70 C71 C100 2.8(4) 3_666 . . 3_666 ?
C70 C71 C72 C73 -2.7(3) . . . . ?
C70 C71 C72 C98 168.3(2) . . . 3_666 ?
C71 C72 C73 C74 -1.7(3) . . . . ?
C71 C100 C101 C69 4.2(3) 3_666 . . . ?
C71 C100 C101 C102 -164.8(3) 3_666 . . . ?
C72 C73 C74 C69 2.4(3) . . . . ?
C72 C73 C74 C75 169.3(2) . . . . ?
C72 C98 C99 C100 2.2(2) 3_666 . . . ?
C72 C98 C99 C104 161.87(19) 3_666 . . . ?
C73 C74 C75 C76 -2.1(4) . . . . ?
C73 C74 C75 C102 -171.9(2) . . . . ?
C74 C69 C70 C70 168.1(3) . . . 3_666 ?
C74 C69 C70 C71 -6.0(4) . . . . ?
C74 C69 C101 C100 -173.6(2) . . . . ?
C74 C69 C101 C102 -1.0(3) . . . . ?
C74 C75 C76 C77 21.5(3) . . . . ?
C74 C75 C76 C81 -156.9(2) . . . . ?
C74 C75 C102 C101 3.3(2) . . . . ?
C74 C75 C102 C103 167.15(19) . . . . ?
C75 C76 C77 C78 -177.8(2) . . . . ?
C75 C76 C81 C80 176.91(19) . . . . ?
C75 C76 C81 C82 -5.1(3) . . . . ?
C75 C102 C103 C82 -11.3(3) . . . . ?
C75 C102 C103 C86 174.5(2) . . . . ?
C76 C75 C102 C101 -167.73(18) . . . . ?
C76 C75 C102 C103 -3.9(3) . . . . ?
C76 C77 C78 C79 0.3(3) . . . . ?
C76 C81 C82 C83 169.5(2) . . . . ?
C76 C81 C82 C103 -10.1(3) . . . . ?
C77 C76 C81 C80 -1.5(3) . . . . ?
C77 C76 C81 C82 176.43(19) . . . . ?
C77 C78 C79 C80 -0.2(3) . . . . ?
C77 C78 C79 C105 -179.7(2) . . . . ?
C78 C79 C80 C81 -0.8(3) . . . . ?
C78 C79 C105 C106 53.8(3) . . . . ?
C78 C79 C105 C107 171.7(2) . . . . ?
C78 C79 C105 C108 -67.6(3) . . . . ?
C79 C80 C81 C76 1.7(3) . . . . ?
C79 C80 C81 C82 -176.3(2) . . . . ?
C79 C105 C108 C109 169.9(3) . . . . ?
C80 C79 C105 C106 -125.7(2) . . . . ?
C80 C79 C105 C107 -7.8(3) . . . . ?
C80 C79 C105 C108 113.0(2) . . . . ?
C80 C81 C82 C83 -12.6(3) . . . . ?
C80 C81 C82 C103 167.81(19) . . . . ?
C81 C76 C77 C78 0.6(3) . . . . ?
C81 C82 C83 C84 178.5(2) . . . . ?
C81 C82 C103 C86 -167.56(19) . . . . ?
C81 C82 C103 C102 17.9(3) . . . . ?
C82 C83 C84 C85 -8.3(3) . . . . ?
C82 C83 C84 C113 168.9(3) . . . . ?
C82 C83 C84 C1G -178.6(5) . . . . ?
C83 C82 C103 C86 12.8(3) . . . . ?
C83 C82 C103 C102 -161.70(19) . . . . ?
C83 C84 C85 C86 8.0(4) . . . . ?
C83 C84 C113 C114 123.7(4) . . . . ?
C83 C84 C113 C115 6.8(6) . . . . ?
C83 C84 C113 C116 -120.2(4) . . . . ?
C83 C84 C1G C1A 41.3(10) . . . . ?
C83 C84 C1G C1B -72.6(8) . . . . ?
C83 C84 C1G C1C 163.8(8) . . . . ?
C84 C85 C86 C87 -165.3(2) . . . . ?
C84 C85 C86 C103 2.7(3) . . . . ?
C84 C113 C116 C117 62.4(7) . . . . ?
C85 C84 C113 C114 -59.1(5) . . . . ?
C85 C84 C113 C115 -176.1(3) . . . . ?
C85 C84 C113 C116 57.0(5) . . . . ?
C85 C84 C1G C1A -128.8(7) . . . . ?
C85 C84 C1G C1B 117.3(6) . . . . ?
C85 C84 C1G C1C -6.2(11) . . . . ?
C85 C86 C87 C88 67.2(2) . . . . ?
C85 C86 C87 C104 -100.5(2) . . . . ?
C85 C86 C103 C82 -13.1(3) . . . . ?
C85 C86 C103 C102 161.0(2) . . . . ?
C86 C87 C88 C89 -163.8(2) . . . . ?
C86 C87 C104 C91 152.3(2) . . . . ?
C86 C87 C104 C99 -38.1(3) . . . . ?
C87 C86 C103 C82 152.9(2) . . . . ?
C87 C86 C103 C102 -32.9(3) . . . . ?
C87 C88 C89 C90 6.7(3) . . . . ?
C87 C88 C89 C121 -170.2(2) . . . . ?
C88 C87 C104 C91 -14.9(3) . . . . ?
C88 C87 C104 C99 154.7(2) . . . . ?
C88 C89 C90 C91 -8.7(3) . . . . ?
C88 C89 C121 C122 70.7(3) . . . . ?
C88 C89 C121 C123 -172.5(2) . . . . ?
C88 C89 C121 C124 -43.7(3) . . . . ?
C89 C90 C91 C92 -177.4(2) . . . . ?
C89 C90 C91 C104 -1.1(3) . . . . ?
C89 C121 C124 C125 -68.6(3) . . . . ?
C90 C89 C121 C122 -106.0(3) . . . . ?
C90 C89 C121 C123 10.8(4) . . . . ?
C90 C89 C121 C124 139.6(2) . . . . ?
C90 C91 C92 C93 -15.0(3) . . . . ?
C90 C91 C92 C97 164.0(2) . . . . ?
C90 C91 C104 C87 13.0(3) . . . . ?
C90 C91 C104 C99 -157.3(2) . . . . ?
C91 C92 C93 C94 177.7(2) . . . . ?
C91 C92 C97 C96 179.5(2) . . . . ?
C91 C92 C97 C98 -4.4(3) . . . . ?
C92 C91 C104 C87 -170.47(19) . . . . ?
C92 C91 C104 C99 19.2(3) . . . . ?
C92 C93 C94 C95 3.1(4) . . . . ?
C92 C93 C94 C129 -178.5(2) . . . . ?
C92 C97 C98 C72 -152.3(2) . . . 3_666 ?
C92 C97 C98 C99 13.9(3) . . . . ?
C93 C92 C97 C96 -1.5(3) . . . . ?
C93 C92 C97 C98 174.6(2) . . . . ?
C93 C94 C95 C96 -2.2(4) . . . . ?
C93 C94 C129 C130 -67.1(3) . . . . ?
C93 C94 C129 C131 174.3(3) . . . . ?
C93 C94 C129 C132 49.8(3) . . . . ?
C94 C95 C96 C97 -0.5(4) . . . . ?
C94 C129 C132 C133 67.4(3) . . . . ?
C95 C94 C129 C130 111.2(3) . . . . ?
C95 C94 C129 C131 -7.4(4) . . . . ?
C95 C94 C129 C132 -131.9(3) . . . . ?
C95 C96 C97 C92 2.4(3) . . . . ?
C95 C96 C97 C98 -173.5(2) . . . . ?
C96 C97 C98 C72 23.6(4) . . . 3_666 ?
C96 C97 C98 C99 -170.1(2) . . . . ?
C97 C92 C93 C94 -1.3(3) . . . . ?
C97 C98 C99 C100 -166.55(19) . . . . ?
C97 C98 C99 C104 -6.8(3) . . . . ?
C98 C72 C73 C74 -168.6(2) 3_666 . . . ?
C98 C99 C100 C71 -0.5(2) . . . 3_666 ?
C98 C99 C100 C101 168.0(3) . . . . ?
C98 C99 C104 C87 -179.7(2) . . . . ?
C98 C99 C104 C91 -10.0(3) . . . . ?
C99 C100 C101 C69 -163.2(3) . . . . ?
C99 C100 C101 C102 27.8(5) . . . . ?
C100 C71 C72 C73 -173.7(2) 3_666 . . . ?
C100 C71 C72 C98 -2.7(3) 3_666 . . 3_666 ?
C100 C99 C104 C87 -23.3(3) . . . . ?
C100 C99 C104 C91 146.5(2) . . . . ?
C100 C101 C102 C75 168.5(3) . . . . ?
C100 C101 C102 C103 5.3(4) . . . . ?
C101 C69 C70 C70 -3.9(4) . . . 3_666 ?
C101 C69 C70 C71 -177.9(2) . . . . ?
C101 C69 C74 C73 174.0(2) . . . . ?
C101 C69 C74 C75 2.9(3) . . . . ?
C101 C102 C103 C82 149.8(2) . . . . ?
C101 C102 C103 C86 -24.4(3) . . . . ?
C102 C75 C76 C77 -169.5(2) . . . . ?
C102 C75 C76 C81 12.1(3) . . . . ?
C103 C82 C83 C84 -1.9(3) . . . . ?
C103 C86 C87 C88 -99.3(2) . . . . ?
C103 C86 C87 C104 93.1(3) . . . . ?
C104 C87 C88 C89 5.1(3) . . . . ?
C104 C91 C92 C93 168.6(2) . . . . ?
C104 C91 C92 C97 -12.4(3) . . . . ?
C104 C99 C100 C71 -159.4(2) . . . 3_666 ?
C104 C99 C100 C101 9.1(4) . . . . ?
C105 C79 C80 C81 178.6(2) . . . . ?
C105 C108 C109 C110 -78.3(4) . . . . ?
C105 C108 C109 C111 170.7(6) . . . . ?
C105 C108 C109 C112 39.6(5) . . . . ?
C105 C108 C109 C1I 87.7(7) . . . . ?
C105 C108 C109 C1J -18.0(10) . . . . ?
C105 C108 C109 C1K -171.5(11) . . . . ?
C106 C105 C108 C109 52.8(4) . . . . ?
C107 C105 C108 C109 -70.1(3) . . . . ?
C121 C89 C90 C91 168.1(2) . . . . ?
C121 C124 C125 C126 153.9(11) . . . . ?
C121 C124 C125 C127 66.7(16) . . . . ?
C121 C124 C125 C128 -108.2(14) . . . . ?
C121 C124 C125 C1L 37.2(6) . . . . ?
C121 C124 C125 C1M -76.0(7) . . . . ?
C121 C124 C125 C1N 162.5(6) . . . . ?
C122 C121 C124 C125 176.4(3) . . . . ?
C123 C121 C124 C125 60.5(4) . . . . ?
C129 C94 C95 C96 179.4(2) . . . . ?
C129 C132 C133 C134 -165.2(3) . . . . ?
C129 C132 C133 C135 78.3(4) . . . . ?
C129 C132 C133 C136 -45.0(4) . . . . ?
C130 C129 C132 C133 -175.1(3) . . . . ?
C131 C129 C132 C133 -57.0(3) . . . . ?
C113 C84 C85 C86 -169.3(3) . . . . ?
C113 C116 C117 C118 -62.1(8) . . . . ?
C113 C116 C117 C119 66.5(8) . . . . ?
C113 C116 C117 C120 -177.4(5) . . . . ?
C114 C113 C116 C117 178.5(5) . . . . ?
C115 C113 C116 C117 -64.8(7) . . . . ?
C1G C84 C85 C86 178.7(5) . . . . ?
C1G C1B C1H C1D -60.7(16) . . . . ?
C1G C1B C1H C1E 64.3(17) . . . . ?
C1G C1B C1H C1F -178.8(13) . . . . ?
C1H C1B C1G C84 -58.4(13) . . . . ?
C1H C1B C1G C1A -175.9(10) . . . . ?
C1H C1B C1G C1C 65.9(18) . . . . ?

