# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_zz_20250321_yy1_a
_database_code_depnum_ccdc_archive 'CCDC 2502680'
loop_
_audit_author_name
_audit_author_address
'Zheng Zhou'
;Tongji University
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        1a
_chemical_formula_moiety         'C50 H52'
_chemical_formula_sum            'C50 H52'
_chemical_formula_weight         652.91
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   26.597(3)
_cell_length_b                   13.9495(14)
_cell_length_c                   10.2224(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.212(6)
_cell_angle_gamma                90
_cell_volume                     3777.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2513
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      72.317
_cell_measurement_theta_min      2.903
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18450
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.965
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2862
_reflns_number_total             3857
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3857
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.081
_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)+(0.0586P)²+1.4737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C27 \\sim C7-C23
 with sigma of 0.02
 C27-C28 \\sim C23-C26
 with sigma of 0.02
 C27-C30 \\sim C23-C24
 with sigma of 0.02
 C27-C29 \\sim C23-C25
 with sigma of 0.02
 C7-C28 \\sim C7-C26
 with sigma of 0.02
 C7-C30 \\sim C7-C24
 with sigma of 0.02
 C7-C29 \\sim C7-C25
 with sigma of 0.02
 C28-C30 \\sim C26-C24
 with sigma of 0.02
 C28-C29 \\sim C26-C25
 with sigma of 0.02
 C30-C29 \\sim C24-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C26 \\sim C28 \\sim C24 \\sim C30 \\sim C23 \\sim C27 \\sim C25 \\sim C29:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(1)
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C1(H1), C15(H15), C9(H9), C18(H18), C8(H8), C17(H17)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.500000 0.45471(16) 0.250000 0.0224(5) Uani 1 2 d S T P . .
C3 C 0.500000 0.55623(15) 0.250000 0.0221(5) Uani 1 2 d S T P . .
C5 C 0.49154(5) 0.69853(11) 0.40078(15) 0.0231(3) Uani 1 1 d . . . . .
C13 C 0.43798(5) 0.55551(11) 0.41398(15) 0.0231(3) Uani 1 1 d . . . . .
C6 C 0.54031(6) 0.73358(11) 0.38297(15) 0.0243(4) Uani 1 1 d . . . . .
H6 H 0.561329 0.696636 0.331996 0.029 Uiso 1 1 calc R U . . .
C4 C 0.47506(5) 0.60446(11) 0.35072(15) 0.0221(3) Uani 1 1 d . . . . .
C14 C 0.43294(6) 0.45509(11) 0.39480(15) 0.0249(4) Uani 1 1 d . . . . .
H14 H 0.406679 0.421695 0.432531 0.030 Uiso 1 1 calc R U . . .
C1 C 0.46511(6) 0.40580(12) 0.32321(15) 0.0247(4) Uani 1 1 d . . . . .
H1 H 0.464175 0.337721 0.322278 0.030 Uiso 1 1 calc R U . . .
C10 C 0.46142(6) 0.75049(12) 0.48182(16) 0.0263(4) Uani 1 1 d . . . . .
C12 C 0.40566(6) 0.60974(11) 0.49652(15) 0.0244(4) Uani 1 1 d . . . . .
C15 C 0.36395(6) 0.56683(12) 0.55024(15) 0.0266(4) Uani 1 1 d . . . . .
H15 H 0.358938 0.499735 0.539804 0.032 Uiso 1 1 calc R U . . .
C7 C 0.55875(6) 0.81824(12) 0.43566(16) 0.0274(4) Uani 1 1 d D . . . .
C11 C 0.41459(6) 0.70771(12) 0.51875(16) 0.0271(4) Uani 1 1 d . . . . .
C16 C 0.33019(6) 0.61868(13) 0.61732(16) 0.0287(4) Uani 1 1 d . . . . .
C9 C 0.48002(7) 0.83799(12) 0.53363(19) 0.0349(4) Uani 1 1 d . . . . .
H9 H 0.459690 0.874812 0.586594 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6128(4) 0.8520(8) 0.4200(11) 0.0327(13) Uani 0.460(14) 1 d D U P A 1
C18 C 0.37941(6) 0.76070(13) 0.58346(18) 0.0338(4) Uani 1 1 d . . . . .
H18 H 0.384327 0.827663 0.595815 0.041 Uiso 1 1 calc R U . . .
C19 C 0.28426(6) 0.57313(13) 0.67361(16) 0.0305(4) Uani 1 1 d . . . . .
C8 C 0.52682(7) 0.87193(13) 0.50989(19) 0.0362(4) Uani 1 1 d . . . . .
H8 H 0.537746 0.932503 0.544116 0.043 Uiso 1 1 calc R U . . .
C17 C 0.33800(6) 0.71746(13) 0.62926(18) 0.0344(4) Uani 1 1 d . . . . .
H17 H 0.314196 0.755526 0.669852 0.041 Uiso 1 1 calc R U . . .
C20 C 0.28821(7) 0.46430(14) 0.6830(2) 0.0398(5) Uani 1 1 d . . . . .
H20A H 0.288376 0.437104 0.594680 0.060 Uiso 1 1 calc R U . . .
H20B H 0.259265 0.439040 0.724956 0.060 Uiso 1 1 calc R U . . .
H20C H 0.319530 0.446778 0.735527 0.060 Uiso 1 1 calc R U . . .
C22 C 0.27975(7) 0.61148(15) 0.81277(18) 0.0393(5) Uani 1 1 d . . . . .
H22A H 0.311162 0.598652 0.867723 0.059 Uiso 1 1 calc R U . . .
H22B H 0.251600 0.579532 0.850521 0.059 Uiso 1 1 calc R U . . .
H22C H 0.273600 0.680732 0.808943 0.059 Uiso 1 1 calc R U . . .
C21 C 0.23674(6) 0.60086(15) 0.58545(19) 0.0411(5) Uani 1 1 d . . . . .
H21A H 0.232985 0.670750 0.584712 0.062 Uiso 1 1 calc R U . . .
H21B H 0.207076 0.571529 0.619443 0.062 Uiso 1 1 calc R U . . .
H21C H 0.239790 0.578016 0.495856 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6400(4) 0.7842(8) 0.3320(9) 0.0403(18) Uani 0.460(14) 1 d D U P A 1
H28A H 0.639483 0.718920 0.367342 0.060 Uiso 0.460(14) 1 calc R U P A 1
H28B H 0.675089 0.805169 0.329450 0.060 Uiso 0.460(14) 1 calc R U P A 1
H28C H 0.622942 0.785102 0.242954 0.060 Uiso 0.460(14) 1 calc R U P A 1
C30 C 0.6122(3) 0.9522(6) 0.3628(12) 0.0557(18) Uani 0.460(14) 1 d D U P A 1
H30A H 0.590270 0.953442 0.280319 0.083 Uiso 0.460(14) 1 calc R U P A 1
H30B H 0.646520 0.970643 0.345714 0.083 Uiso 0.460(14) 1 calc R U P A 1
H30C H 0.599304 0.997328 0.425192 0.083 Uiso 0.460(14) 1 calc R U P A 1
C29 C 0.6431(3) 0.8538(7) 0.5551(7) 0.0462(16) Uani 0.460(14) 1 d D U P A 1
H29A H 0.626636 0.896800 0.613836 0.069 Uiso 0.460(14) 1 calc R U P A 1
H29B H 0.677413 0.876691 0.545557 0.069 Uiso 0.460(14) 1 calc R U P A 1
H29C H 0.644648 0.788944 0.592252 0.069 Uiso 0.460(14) 1 calc R U P A 1
C24 C 0.6061(2) 0.9328(5) 0.3068(8) 0.0450(14) Uani 0.540(14) 1 d D U P A 2
H24A H 0.591032 0.905038 0.224272 0.067 Uiso 0.540(14) 1 calc R U P A 2
H24B H 0.639415 0.959104 0.293577 0.067 Uiso 0.540(14) 1 calc R U P A 2
H24C H 0.584290 0.984028 0.334859 0.067 Uiso 0.540(14) 1 calc R U P A 2
C23 C 0.6117(3) 0.8543(7) 0.4133(10) 0.0324(11) Uani 0.540(14) 1 d D U P A 2
C26 C 0.6450(4) 0.7740(6) 0.3655(10) 0.0469(19) Uani 0.540(14) 1 d D U P A 2
H26A H 0.647995 0.722359 0.430713 0.070 Uiso 0.540(14) 1 calc R U P A 2
H26B H 0.678581 0.799543 0.353479 0.070 Uiso 0.540(14) 1 calc R U P A 2
H26C H 0.629636 0.748803 0.281656 0.070 Uiso 0.540(14) 1 calc R U P A 2
C25 C 0.6374(3) 0.8960(7) 0.5390(7) 0.0583(17) Uani 0.540(14) 1 d D U P A 2
H25A H 0.619956 0.954663 0.561696 0.087 Uiso 0.540(14) 1 calc R U P A 2
H25B H 0.672674 0.910943 0.526303 0.087 Uiso 0.540(14) 1 calc R U P A 2
H25C H 0.636365 0.849218 0.610253 0.087 Uiso 0.540(14) 1 calc R U P A 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
C2 C3 1.416(3) . ?
C2 C1 1.4189(18) 2_655 ?
C2 C1 1.4189(18) . ?
C3 C4 1.4411(18) 2_655 ?
C3 C4 1.4411(18) . ?
C5 C6 1.413(2) . ?
C5 C4 1.461(2) . ?
C5 C10 1.405(2) . ?
C13 C4 1.405(2) . ?
C13 C14 1.419(2) . ?
C13 C12 1.468(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(2) . ?
C14 H14 0.9500 . ?
C14 C1 1.362(2) . ?
C1 H1 0.9500 . ?
C10 C11 1.461(2) . ?
C10 C9 1.403(2) . ?
C12 C15 1.415(2) . ?
C12 C11 1.402(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C7 C27 1.534(10) . ?
C7 C8 1.405(2) . ?
C7 C23 1.532(9) . ?
C11 C18 1.404(2) . ?
C16 C19 1.535(2) . ?
C16 C17 1.397(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.374(2) . ?
C27 C28 1.532(10) . ?
C27 C30 1.515(11) . ?
C27 C29 1.535(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.375(2) . ?
C19 C20 1.524(3) . ?
C19 C22 1.535(2) . ?
C19 C21 1.534(2) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.541(9) . ?
C23 C26 1.535(9) . ?
C23 C25 1.516(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C3 C2 C1 118.74(10) . . ?
C3 C2 C1 118.74(10) . 2_655 ?
C1 C2 C1 122.5(2) . 2_655 ?
C2 C3 C4 117.83(10) . 2_655 ?
C2 C3 C4 117.83(10) . . ?
C4 C3 C4 124.3(2) . 2_655 ?
C6 C5 C4 121.00(13) . . ?
C10 C5 C6 118.46(15) . . ?
C10 C5 C4 120.06(14) . . ?
C4 C13 C14 118.54(14) . . ?
C4 C13 C12 119.10(14) . . ?
C14 C13 C12 122.35(14) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 C5 123.19(15) . . ?
C7 C6 H6 118.4 . . ?
C3 C4 C5 121.78(14) . . ?
C13 C4 C3 119.33(15) . . ?
C13 C4 C5 118.43(13) . . ?
C13 C14 H14 119.4 . . ?
C1 C14 C13 121.10(14) . . ?
C1 C14 H14 119.4 . . ?
C2 C1 H1 119.5 . . ?
C14 C1 C2 120.91(15) . . ?
C14 C1 H1 119.5 . . ?
C5 C10 C11 119.12(15) . . ?
C9 C10 C5 118.10(15) . . ?
C9 C10 C11 122.52(15) . . ?
C15 C12 C13 121.72(15) . . ?
C11 C12 C13 119.73(14) . . ?
C11 C12 C15 118.48(14) . . ?
C12 C15 H15 118.7 . . ?
C16 C15 C12 122.59(16) . . ?
C16 C15 H15 118.7 . . ?
C6 C7 C27 121.9(5) . . ?
C6 C7 C8 117.34(15) . . ?
C6 C7 C23 121.7(4) . . ?
C8 C7 C27 120.7(5) . . ?
C8 C7 C23 121.0(4) . . ?
C12 C11 C10 119.48(14) . . ?
C12 C11 C18 118.63(15) . . ?
C18 C11 C10 121.78(16) . . ?
C15 C16 C19 122.98(16) . . ?
C15 C16 C17 117.47(15) . . ?
C17 C16 C19 119.51(15) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.83(16) . . ?
C8 C9 H9 119.1 . . ?
C28 C27 C7 111.7(8) . . ?
C30 C27 C7 110.2(7) . . ?
C30 C27 C28 109.4(8) . . ?
C30 C27 C29 108.6(7) . . ?
C29 C27 C7 109.4(7) . . ?
C29 C27 C28 107.5(8) . . ?
C11 C18 H18 119.4 . . ?
C17 C18 C11 121.21(17) . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C16 112.54(14) . . ?
C20 C19 C22 107.41(15) . . ?
C20 C19 C21 109.68(16) . . ?
C22 C19 C16 109.58(14) . . ?
C21 C19 C16 108.48(14) . . ?
C21 C19 C22 109.10(15) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.90(16) . . ?
C9 C8 H8 119.6 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.34(15) . . ?
C18 C17 H17 119.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C7 C23 C24 107.9(6) . . ?
C7 C23 C26 111.9(7) . . ?
C7 C23 C25 110.5(6) . . ?
C24 C23 C26 108.4(7) . . ?
C25 C23 C24 109.5(6) . . ?
C25 C23 C26 108.7(7) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C2 C3 C4 C5 150.17(11) . . . . ?
C2 C3 C4 C13 -21.98(15) . . . . ?
C3 C2 C1 C14 -1.52(16) . . . . ?
C5 C6 C7 C27 177.0(5) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C5 C6 C7 C23 -179.5(4) . . . . ?
C5 C10 C11 C12 13.2(2) . . . . ?
C5 C10 C11 C18 -170.78(16) . . . . ?
C5 C10 C9 C8 -1.7(3) . . . . ?
C13 C14 C1 C2 -9.1(2) . . . . ?
C13 C12 C15 C16 -173.51(15) . . . . ?
C13 C12 C11 C10 -12.0(2) . . . . ?
C13 C12 C11 C18 171.83(15) . . . . ?
C6 C5 C4 C3 -19.0(2) . . . . ?
C6 C5 C4 C13 153.27(15) . . . . ?
C6 C5 C10 C11 -170.01(14) . . . . ?
C6 C5 C10 C9 4.3(2) . . . . ?
C6 C7 C27 C28 4.3(10) . . . . ?
C6 C7 C27 C30 126.1(7) . . . . ?
C6 C7 C27 C29 -114.5(7) . . . . ?
C6 C7 C8 C9 3.2(3) . . . . ?
C6 C7 C23 C24 101.8(6) . . . . ?
C6 C7 C23 C26 -17.4(9) . . . . ?
C6 C7 C23 C25 -138.6(6) . . . . ?
C4 C3 C4 C5 -29.82(11) 2_655 . . . ?
C4 C3 C4 C13 158.02(15) 2_655 . . . ?
C4 C5 C6 C7 -175.41(15) . . . . ?
C4 C5 C10 C11 2.2(2) . . . . ?
C4 C5 C10 C9 176.47(15) . . . . ?
C4 C13 C14 C1 3.9(2) . . . . ?
C4 C13 C12 C15 172.49(14) . . . . ?
C4 C13 C12 C11 -4.6(2) . . . . ?
C14 C13 C4 C3 11.8(2) . . . . ?
C14 C13 C4 C5 -160.66(14) . . . . ?
C14 C13 C12 C15 -7.0(2) . . . . ?
C14 C13 C12 C11 175.81(14) . . . . ?
C1 C2 C3 C4 -163.24(9) . . . 2_655 ?
C1 C2 C3 C4 16.76(9) . . . . ?
C1 C2 C3 C4 16.76(9) 2_655 . . 2_655 ?
C1 C2 C3 C4 -163.24(9) 2_655 . . . ?
C1 C2 C1 C14 178.48(16) 2_655 . . . ?
C10 C5 C6 C7 -3.3(2) . . . . ?
C10 C5 C4 C3 169.08(13) . . . . ?
C10 C5 C4 C13 -18.7(2) . . . . ?
C10 C11 C18 C17 -173.47(16) . . . . ?
C10 C9 C8 C7 -2.1(3) . . . . ?
C12 C13 C4 C3 -167.80(12) . . . . ?
C12 C13 C4 C5 19.8(2) . . . . ?
C12 C13 C14 C1 -176.59(14) . . . . ?
C12 C15 C16 C19 178.76(14) . . . . ?
C12 C15 C16 C17 1.1(2) . . . . ?
C12 C11 C18 C17 2.6(3) . . . . ?
C15 C12 C11 C10 170.77(14) . . . . ?
C15 C12 C11 C18 -5.4(2) . . . . ?
C15 C16 C19 C20 16.6(2) . . . . ?
C15 C16 C19 C22 136.01(17) . . . . ?
C15 C16 C19 C21 -104.97(19) . . . . ?
C15 C16 C17 C18 -4.0(3) . . . . ?
C11 C10 C9 C8 172.37(17) . . . . ?
C11 C12 C15 C16 3.7(2) . . . . ?
C11 C18 C17 C16 2.3(3) . . . . ?
C9 C10 C11 C12 -160.89(17) . . . . ?
C9 C10 C11 C18 15.2(3) . . . . ?
C27 C7 C8 C9 -174.3(5) . . . . ?
C19 C16 C17 C18 178.17(16) . . . . ?
C8 C7 C27 C28 -178.3(6) . . . . ?
C8 C7 C27 C30 -56.5(9) . . . . ?
C8 C7 C27 C29 62.9(9) . . . . ?
C8 C7 C23 C24 -77.3(7) . . . . ?
C8 C7 C23 C26 163.6(5) . . . . ?
C8 C7 C23 C25 42.4(8) . . . . ?
C17 C16 C19 C20 -165.77(16) . . . . ?
C17 C16 C19 C22 -46.3(2) . . . . ?
C17 C16 C19 C21 72.7(2) . . . . ?
C23 C7 C8 C9 -177.8(5) . . . . ?

_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_mo_zz_20250802_yytfpi_a
_database_code_depnum_ccdc_archive 'CCDC 2502682'
loop_
_audit_author_name
_audit_author_address
'Zheng Zhou'
;Tongji University
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_FORMU01_mo_zz_20250802_yytfpi_a 
;
RESPONSE: 
In each unit cell, 5.4 severely disordered chloroform molecules were
removed by Olex2's solvent mask so they do not include in the structure 
model and _atom_site_* section of cif file. But the reported formula 
includes the solvents, which causes the atom counts discrepancy.
;

_vrf_CELLZ01_mo_zz_20250802_yytfpi_a 
;
RESPONSE: 
In each unit cell, 5.4 severely disordered chloroform molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site section of cif file. But the reported 
formula includes the solvents, which causes the formula discrepancy 
between the one calculated from atom_site data and the reported one.
;

_vrf_PLAT041_mo_zz_20250802_yytfpi_a 
;
RESPONSE: 
In each unit cell, 5.4 severely disordered chloroform molecules were 
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT042_mo_zz_20250802_yytfpi_a 
;
RESPONSE: 
In each unit cell, 5.4 severely disordered chloroform molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT605_mo_zz_20250802_yytfpi_a 
;
RESPONSE: 
Olex2's solvent mask was applied to remove 5.4 severely disordered 
chloroform molecules in the unit cell, thus leaving large voids.
;

# end Validation Reply Form 
#=====================================================================


_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        3b
_chemical_formula_moiety         'C61 H55 F3 O3 S, 1.35[CH3Cl3]'
_chemical_formula_sum            'C62.35 H59.05 Cl4.05 F3 O3 S'
_chemical_formula_weight         1088.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.166(10)
_cell_length_b                   14.302(7)
_cell_length_c                   20.773(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.587(14)
_cell_angle_gamma                90
_cell_volume                     5578(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2184
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3608
_reflns_number_total             10220
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10220
_refine_ls_number_restraints     451
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.1228
_refine_ls_restrained_S_all      1.047
_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)+(0.1900P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3224
_refine_ls_wR_factor_ref         0.3922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F62-C61 = F63-C61 = F64-C61
 1.55 with sigma of 0.02
 F63A-C61A = F64A-C61A = F62A-C61A
 1.55 with sigma of 0.02
 S001-O003 \\sim S0-O0
 with sigma of 0.02
 S001-C61 \\sim S0-C61A
 with sigma of 0.02
 S001-O2 \\sim S0-O2A
 with sigma of 0.02
 S001-O3 \\sim S0-O3A
 with sigma of 0.02
 O003-C30 \\sim O0-C30
 with sigma of 0.02
 C61-F62 \\sim C61A-F62A
 with sigma of 0.02
 C61-F64 \\sim C61A-F64A
 with sigma of 0.02
 C61-F63 \\sim C61A-F63A
 with sigma of 0.02
 S001-C30 \\sim S0-C30
 with sigma of 0.04
 S001-F62 \\sim S0-F62A
 with sigma of 0.04
 S001-F64 \\sim S0-F64A
 with sigma of 0.04
 S001-F63 \\sim S0-F63A
 with sigma of 0.04
 O003-C61 \\sim O0-C61A
 with sigma of 0.04
 O003-O2 \\sim O0-O2A
 with sigma of 0.04
 O003-O3 \\sim O0-O3A
 with sigma of 0.04
 C61-O2 \\sim C61A-O2A
 with sigma of 0.04
 C61-O3 \\sim C61A-O3A
 with sigma of 0.04
 O2-O3 \\sim O2A-O3A
 with sigma of 0.04
 F62-F64 \\sim F62A-F64A
 with sigma of 0.04
 F62-F63 \\sim F62A-F63A
 with sigma of 0.04
 F64-F63 \\sim F64A-F63A
 with sigma of 0.04
 S0-O0 \\sim S001-O003 \\sim S0-O2A \\sim S001-O2 \\sim S0-O3A \\sim S001-O3
 with sigma of 0.02
 F64A-C61A \\sim F64-C61 \\sim F62A-C61A \\sim F62-C61 \\sim F63-C61 \\sim
F63A-C61A
 with sigma of 0.02
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C15-C18 \\sim C15-C18A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.02
 C51-C53 \\sim C51-C53A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C53-C56 \\sim C53A-C56A
 with sigma of 0.02
 C53-C55 \\sim C53A-C55A
 with sigma of 0.02
 C51-C54 \\sim C51-C54A
 with sigma of 0.04
 C51-C56 \\sim C51-C56A
 with sigma of 0.04
 C51-C55 \\sim C51-C55A
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.04
 C54-C55 \\sim C54A-C55A
 with sigma of 0.04
 C56-C55 \\sim C56A-C55A
 with sigma of 0.04
 C17A-C16A \\sim C18A-C16A \\sim C18A-C17A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2A \\sim O2 \\sim O0 \\sim O003 \\sim S0 \\sim S001 \\sim O3A \\sim O3 \\sim
F63A \\sim F63 \\sim C61A \\sim C61 \\sim F64A \\sim F64 \\sim F62A \\sim F62:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C16A \\sim C17 \\sim C17A \\sim C18 \\sim C18A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C55A \\sim C55 \\sim C53A \\sim C53 \\sim C56A \\sim C56 \\sim C54A \\sim C54:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(F62A)=Sof(C61A)=Sof(F64A)=Sof(F63A)=Sof(S0)=Sof(O2A)=Sof(O0)=Sof(O3A)=1-
 FVAR(1)
 Sof(S001)=Sof(O003)=Sof(C61)=Sof(O2)=Sof(O3)=Sof(F62)=Sof(F64)=Sof(F63)=FVAR(1)
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C53A)=1-FVAR(3)
 Sof(C53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(3)
5.a Me refined with riding coordinates:
 C16A(H16D,H16E,H16F), C18A(H18D,H18E,H18F), C54A(H54D,H54E,H54F)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C25(H25), C19(H19), C14(H14), C9(H9), C41(H41), C10(H10), C12(H12),
 C11(H11), C52(H52), C49(H49), C44(H44), C31(H31), C50(H50), C43(H43), C36(H36),
  C33(H33), C35(H35), C34(H34)
5.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C46(H46A,H46B,H46C), C59(H59A,H59B,
 H59C), C16(H16A,H16B,H16C), C54(H54A,H54B,H54C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C),
 C55(H55A,H55B,H55C), C17A(H17D,H17E,H17F), C55A(H55D,H55E,H55F), C56A(H56D,
 H56E,H56F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.3202(3) 0.7121(5) 0.6551(3) 0.1333(19) Uani 0.681(6) 1 d D U P A 1
O003 O 0.3306(5) 0.6651(12) 0.5890(7) 0.118(2) Uani 0.681(6) 1 d D U P A 1
C24 C 0.7233(3) 0.4969(4) 0.5548(3) 0.0620(17) Uani 1 1 d . . . . .
C5 C 0.6107(3) 0.3671(4) 0.7279(3) 0.0624(17) Uani 1 1 d . . . . .
C4 C 0.6677(3) 0.3571(4) 0.6935(3) 0.0582(16) Uani 1 1 d . . . . .
C6 C 0.6133(3) 0.3148(4) 0.7889(3) 0.0621(17) Uani 1 1 d . . . . .
C21 C 0.6139(4) 0.4760(4) 0.6204(3) 0.0635(17) Uani 1 1 d . . . . .
C22 C 0.6739(3) 0.4249(4) 0.6434(3) 0.0594(16) Uani 1 1 d . . . . .
C23 C 0.7355(4) 0.4477(4) 0.6145(3) 0.0583(16) Uani 1 1 d . . . . .
C8 C 0.7118(3) 0.2218(4) 0.7639(3) 0.0655(18) Uani 1 1 d . . . . .
C2 C 0.7538(4) 0.2412(4) 0.6634(4) 0.0719(19) Uani 1 1 d . . . . .
H2 H 0.751958 0.274915 0.623699 0.086 Uiso 1 1 calc R U . . .
C20 C 0.5534(3) 0.4797(4) 0.6483(3) 0.0622(17) Uani 1 1 d . . . . .
C3 C 0.7116(3) 0.2741(4) 0.7075(3) 0.0631(17) Uani 1 1 d . . . . .
C25 C 0.6573(4) 0.5412(4) 0.5292(3) 0.0719(19) Uani 1 1 d . . . . .
H25 H 0.650042 0.572310 0.488003 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6636(4) 0.2460(4) 0.8077(3) 0.0700(19) Uani 1 1 d . . . . .
C19 C 0.5537(3) 0.4285(4) 0.7045(3) 0.0672(18) Uani 1 1 d . . . . .
H19 H 0.515748 0.434584 0.727444 0.081 Uiso 1 1 calc R U . . .
C26 C 0.6046(4) 0.5387(4) 0.5643(3) 0.0677(18) Uani 1 1 d . . . . .
C27 C 0.5323(4) 0.5803(4) 0.5589(3) 0.0652(17) Uani 1 1 d . . . . .
C40 C 0.8078(4) 0.4331(4) 0.6490(4) 0.0655(18) Uani 1 1 d . . . . .
C1 C 0.7967(4) 0.1643(4) 0.6740(3) 0.0699(18) Uani 1 1 d . . . . .
C13 C 0.5666(4) 0.2904(5) 0.8887(4) 0.080(2) Uani 1 1 d . . . . .
C14 C 0.5654(4) 0.3332(5) 0.8304(3) 0.073(2) Uani 1 1 d . . . . .
H14 H 0.529699 0.379043 0.816534 0.088 Uiso 1 1 calc R U . . .
C9 C 0.7566(4) 0.1419(5) 0.7755(4) 0.079(2) Uani 1 1 d . . . . .
H9 H 0.758739 0.106771 0.814715 0.095 Uiso 1 1 calc R U . . .
C41 C 0.8269(4) 0.4184(4) 0.7181(3) 0.0664(17) Uani 1 1 d . . . . .
H41 H 0.790019 0.419614 0.742506 0.080 Uiso 1 1 calc R U . . .
C37 C 0.7817(4) 0.5034(4) 0.5174(3) 0.074(2) Uani 1 1 d . . . . .
C39 C 0.8657(4) 0.4397(4) 0.6150(4) 0.0719(19) Uani 1 1 d . . . . .
C10 C 0.7966(4) 0.1147(4) 0.7314(3) 0.0741(19) Uani 1 1 d . . . . .
H10 H 0.825128 0.060113 0.740141 0.089 Uiso 1 1 calc R U . . .
C57 C 0.8412(4) 0.1273(5) 0.6247(4) 0.078(2) Uani 1 1 d . . . . .
C12 C 0.6217(4) 0.2241(5) 0.9083(4) 0.088(2) Uani 1 1 d . . . . .
H12 H 0.625970 0.193950 0.949630 0.106 Uiso 1 1 calc R U . . .
C28 C 0.4949(4) 0.6473(5) 0.5165(4) 0.077(2) Uani 1 1 d . . . . .
C38 C 0.8494(4) 0.4694(4) 0.5467(4) 0.0720(19) Uani 1 1 d . . . . .
C32 C 0.5031(3) 0.5445(5) 0.6115(3) 0.0711(19) Uani 1 1 d . . . . .
C11 C 0.6689(4) 0.2022(5) 0.8692(4) 0.082(2) Uani 1 1 d . . . . .
H11 H 0.705277 0.157397 0.883557 0.098 Uiso 1 1 calc R U . . .
C15 C 0.5151(5) 0.3124(5) 0.9341(4) 0.093(3) Uani 1 1 d D . . . .
C52 C 0.7688(5) 0.5397(5) 0.4534(4) 0.087(2) Uani 1 1 d . . . . .
H52 H 0.722622 0.563162 0.435563 0.105 Uiso 1 1 calc R U . . .
C49 C 0.9018(4) 0.4712(5) 0.5082(4) 0.088(2) Uani 1 1 d . . . . .
H49 H 0.948072 0.448006 0.525972 0.105 Uiso 1 1 calc R U . . .
C51 C 0.8199(5) 0.5432(5) 0.4150(4) 0.090(2) Uani 1 1 d D . . . .
C42 C 0.8935(4) 0.4029(5) 0.7508(4) 0.0733(19) Uani 1 1 d . . . . .
C44 C 0.9340(4) 0.4228(5) 0.6501(5) 0.089(2) Uani 1 1 d . . . . .
H44 H 0.972429 0.425583 0.627486 0.107 Uiso 1 1 calc R U . . .
C29 C 0.4272(4) 0.6800(6) 0.5262(4) 0.089(2) Uani 1 1 d . . . . .
C31 C 0.4354(4) 0.5729(6) 0.6213(4) 0.089(2) Uani 1 1 d . . . . .
H31 H 0.414880 0.547041 0.655311 0.107 Uiso 1 1 calc R U . . .
C45 C 0.9117(4) 0.3882(7) 0.8258(4) 0.101(3) Uani 1 1 d . . . . .
C50 C 0.8869(5) 0.5064(5) 0.4447(4) 0.100(3) Uani 1 1 d . . . . .
H50 H 0.923651 0.505665 0.420099 0.120 Uiso 1 1 calc R U . . .
C43 C 0.9489(4) 0.4018(5) 0.7171(4) 0.086(2) Uani 1 1 d . . . . .
H43 H 0.995990 0.387151 0.739043 0.103 Uiso 1 1 calc R U . . .
C58 C 0.8335(5) 0.1904(5) 0.5639(4) 0.099(3) Uani 1 1 d . . . . .
H58A H 0.783233 0.193598 0.541992 0.148 Uiso 1 1 calc R U . . .
H58B H 0.861489 0.164445 0.533486 0.148 Uiso 1 1 calc R U . . .
H58C H 0.850768 0.253273 0.577331 0.148 Uiso 1 1 calc R U . . .
C30 C 0.4008(4) 0.6397(6) 0.5792(4) 0.087(2) Uani 1 1 d D . . . .
C36 C 0.5205(5) 0.6883(6) 0.4651(4) 0.096(2) Uani 1 1 d . . . . .
H36 H 0.564809 0.667827 0.456333 0.115 Uiso 1 1 calc R U . . .
C33 C 0.3922(5) 0.7482(6) 0.4856(6) 0.114(3) Uani 1 1 d . . . . .
H33 H 0.344758 0.761876 0.489476 0.137 Uiso 1 1 calc R U . . .
C60 C 0.9169(4) 0.1268(6) 0.6603(4) 0.109(3) Uani 1 1 d . . . . .
H60A H 0.929063 0.187992 0.680733 0.163 Uiso 1 1 calc R U . . .
H60B H 0.947967 0.113638 0.629261 0.163 Uiso 1 1 calc R U . . .
H60C H 0.923460 0.078404 0.694402 0.163 Uiso 1 1 calc R U . . .
C46 C 0.8479(4) 0.4063(7) 0.8568(4) 0.113(3) Uani 1 1 d . . . . .
H46A H 0.834315 0.472378 0.851320 0.170 Uiso 1 1 calc R U . . .
H46B H 0.860039 0.391221 0.903753 0.170 Uiso 1 1 calc R U . . .
H46C H 0.807931 0.367189 0.835420 0.170 Uiso 1 1 calc R U . . .
C35 C 0.4822(5) 0.7603(6) 0.4250(4) 0.110(3) Uani 1 1 d . . . . .
H35 H 0.499200 0.782555 0.387859 0.132 Uiso 1 1 calc R U . . .
C59 C 0.8153(5) 0.0282(5) 0.6027(4) 0.105(3) Uani 1 1 d . . . . .
H59A H 0.818864 -0.012114 0.641368 0.157 Uiso 1 1 calc R U . . .
H59B H 0.844911 0.002691 0.573554 0.157 Uiso 1 1 calc R U . . .
H59C H 0.765587 0.031021 0.579206 0.157 Uiso 1 1 calc R U . . .
C34 C 0.4194(5) 0.7988(9) 0.4397(4) 0.132(4) Uani 1 1 d . . . . .
H34 H 0.397828 0.854373 0.419919 0.158 Uiso 1 1 calc R U . . .
C16 C 0.4595(6) 0.3837(7) 0.9043(5) 0.101(4) Uani 0.811(9) 1 d D U P B 1
H16A H 0.482651 0.443708 0.899635 0.152 Uiso 0.811(9) 1 calc R U P B 1
H16B H 0.425016 0.391556 0.932910 0.152 Uiso 0.811(9) 1 calc R U P B 1
H16C H 0.434709 0.361957 0.860931 0.152 Uiso 0.811(9) 1 calc R U P B 1
C53 C 0.8194(12) 0.5921(15) 0.3529(8) 0.130(4) Uani 0.50(2) 1 d D U P C 1
C54 C 0.8382(17) 0.532(2) 0.2981(11) 0.127(6) Uani 0.50(2) 1 d D U P C 1
H54A H 0.887374 0.510034 0.311096 0.191 Uiso 0.50(2) 1 calc R U P C 1
H54B H 0.833247 0.569489 0.257869 0.191 Uiso 0.50(2) 1 calc R U P C 1
H54C H 0.805891 0.478356 0.290036 0.191 Uiso 0.50(2) 1 calc R U P C 1
C18 C 0.4781(7) 0.2252(6) 0.9484(7) 0.112(4) Uani 0.811(9) 1 d D U P B 1
H18A H 0.455960 0.194938 0.907032 0.168 Uiso 0.811(9) 1 calc R U P B 1
H18B H 0.441334 0.240959 0.973286 0.168 Uiso 0.811(9) 1 calc R U P B 1
H18C H 0.512762 0.182517 0.974356 0.168 Uiso 0.811(9) 1 calc R U P B 1
C17 C 0.5563(7) 0.3602(9) 0.9966(6) 0.132(4) Uani 0.811(9) 1 d D U P B 1
H17A H 0.595981 0.320242 1.017380 0.197 Uiso 0.811(9) 1 calc R U P B 1
H17B H 0.524251 0.370402 1.027308 0.197 Uiso 0.811(9) 1 calc R U P B 1
H17C H 0.574774 0.420482 0.985087 0.197 Uiso 0.811(9) 1 calc R U P B 1
C48 C 0.9374(6) 0.2862(8) 0.8386(5) 0.146(4) Uani 1 1 d . . . . .
H48A H 0.903399 0.243898 0.811470 0.219 Uiso 1 1 calc R U . . .
H48B H 0.940592 0.271061 0.885109 0.219 Uiso 1 1 calc R U . . .
H48C H 0.984313 0.279054 0.827310 0.219 Uiso 1 1 calc R U . . .
C47 C 0.9728(5) 0.4518(9) 0.8578(5) 0.150(4) Uani 1 1 d . . . . .
H47A H 1.010355 0.450388 0.831985 0.226 Uiso 1 1 calc R U . . .
H47B H 0.992150 0.429881 0.902535 0.226 Uiso 1 1 calc R U . . .
H47C H 0.955215 0.515874 0.859427 0.226 Uiso 1 1 calc R U . . .
C56 C 0.8760(16) 0.6704(16) 0.3619(12) 0.136(6) Uani 0.50(2) 1 d D U P C 1
H56A H 0.860485 0.722273 0.386401 0.205 Uiso 0.50(2) 1 calc R U P C 1
H56B H 0.881991 0.692605 0.318694 0.205 Uiso 0.50(2) 1 calc R U P C 1
H56C H 0.921455 0.645876 0.386235 0.205 Uiso 0.50(2) 1 calc R U P C 1
C55 C 0.7432(12) 0.633(2) 0.3301(11) 0.135(5) Uani 0.50(2) 1 d D U P C 1
H55A H 0.708868 0.582208 0.318902 0.203 Uiso 0.50(2) 1 calc R U P C 1
H55B H 0.742078 0.672874 0.291333 0.203 Uiso 0.50(2) 1 calc R U P C 1
H55C H 0.730776 0.670869 0.365583 0.203 Uiso 0.50(2) 1 calc R U P C 1
C61 C 0.2505(8) 0.7639(10) 0.6273(7) 0.158(3) Uani 0.681(6) 1 d D U P A 1
O2 O 0.3793(5) 0.7821(9) 0.6771(6) 0.148(4) Uani 0.681(6) 1 d D U P A 1
O3 O 0.3082(8) 0.6459(9) 0.7074(6) 0.173(4) Uani 0.681(6) 1 d D U P A 1
F62 F 0.2094(6) 0.7960(10) 0.6743(6) 0.188(4) Uani 0.681(6) 1 d D U P A 1
F64 F 0.2511(6) 0.8368(7) 0.5785(5) 0.176(3) Uani 0.681(6) 1 d D U P A 1
F63 F 0.1977(7) 0.6945(9) 0.5979(7) 0.180(4) Uani 0.681(6) 1 d D U P A 1
F62A F 0.2373(14) 0.8496(15) 0.6619(13) 0.179(6) Uani 0.319(6) 1 d D U P A 2
C61A C 0.2500(11) 0.7569(14) 0.6361(11) 0.156(3) Uani 0.319(6) 1 d D U P A 2
F64A F 0.1981(13) 0.7482(19) 0.5747(11) 0.166(6) Uani 0.319(6) 1 d D U P A 2
F63A F 0.2324(13) 0.6784(15) 0.6750(11) 0.179(5) Uani 0.319(6) 1 d D U P A 2
S0 S 0.3302(7) 0.7490(11) 0.6420(8) 0.140(3) Uani 0.319(6) 1 d D U P A 2
O2A O 0.3499(13) 0.8452(13) 0.6152(12) 0.168(6) Uani 0.319(6) 1 d D U P A 2
O0 O 0.3319(10) 0.673(2) 0.5875(15) 0.124(3) Uani 0.319(6) 1 d D U P A 2
O3A O 0.3653(14) 0.711(2) 0.7092(10) 0.156(5) Uani 0.319(6) 1 d D U P A 2
C16A C 0.513(2) 0.4084(17) 0.956(2) 0.107(8) Uani 0.189(9) 1 d D U P B 2
H16D H 0.560931 0.428281 0.977337 0.161 Uiso 0.189(9) 1 calc R U P B 2
H16E H 0.495239 0.448773 0.918147 0.161 Uiso 0.189(9) 1 calc R U P B 2
H16F H 0.481097 0.412945 0.987380 0.161 Uiso 0.189(9) 1 calc R U P B 2
C17A C 0.537(2) 0.246(3) 0.9951(15) 0.113(7) Uani 0.189(9) 1 d D U P B 2
H17D H 0.540114 0.181137 0.979783 0.169 Uiso 0.189(9) 1 calc R U P B 2
H17E H 0.501848 0.249419 1.022977 0.169 Uiso 0.189(9) 1 calc R U P B 2
H17F H 0.583970 0.264652 1.020428 0.169 Uiso 0.189(9) 1 calc R U P B 2
C18A C 0.4418(13) 0.277(3) 0.9003(19) 0.110(7) Uani 0.189(9) 1 d D U P B 2
H18D H 0.445865 0.211722 0.886327 0.166 Uiso 0.189(9) 1 calc R U P B 2
H18E H 0.409193 0.279662 0.930992 0.166 Uiso 0.189(9) 1 calc R U P B 2
H18F H 0.423335 0.315490 0.861759 0.166 Uiso 0.189(9) 1 calc R U P B 2
C55A C 0.7264(11) 0.5641(19) 0.3124(10) 0.129(6) Uani 0.50(2) 1 d D U P C 2
H55D H 0.701348 0.528159 0.340970 0.194 Uiso 0.50(2) 1 calc R U P C 2
H55E H 0.723008 0.531161 0.270504 0.194 Uiso 0.50(2) 1 calc R U P C 2
H55F H 0.704570 0.626045 0.304361 0.194 Uiso 0.50(2) 1 calc R U P C 2
C54A C 0.8489(17) 0.517(2) 0.3055(12) 0.130(6) Uani 0.50(2) 1 d D U P C 2
H54D H 0.838744 0.539788 0.260025 0.195 Uiso 0.50(2) 1 calc R U P C 2
H54E H 0.899840 0.524071 0.323963 0.195 Uiso 0.50(2) 1 calc R U P C 2
H54F H 0.835351 0.451347 0.306489 0.195 Uiso 0.50(2) 1 calc R U P C 2
C56A C 0.8326(19) 0.6760(15) 0.3473(12) 0.147(6) Uani 0.50(2) 1 d D U P C 2
H56D H 0.792302 0.718840 0.344740 0.220 Uiso 0.50(2) 1 calc R U P C 2
H56E H 0.855314 0.686427 0.309583 0.220 Uiso 0.50(2) 1 calc R U P C 2
H56F H 0.867320 0.687313 0.388076 0.220 Uiso 0.50(2) 1 calc R U P C 2
C53A C 0.8061(12) 0.5749(15) 0.3463(7) 0.130(4) Uani 0.50(2) 1 d D 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
S001 O003 1.576(9) . ?
S001 C61 1.535(14) . ?
S001 O2 1.512(10) . ?
S001 O3 1.493(10) . ?
O003 C30 1.448(11) . ?
C24 C23 1.404(8) . ?
C24 C25 1.419(9) . ?
C24 C37 1.487(8) . ?
C5 C4 1.427(8) . ?
C5 C6 1.465(8) . ?
C5 C19 1.409(9) . ?
C4 C22 1.445(8) . ?
C4 C3 1.449(8) . ?
C6 C7 1.377(9) . ?
C6 C14 1.404(8) . ?
C21 C22 1.366(8) . ?
C21 C20 1.398(8) . ?
C21 C26 1.453(9) . ?
C22 C23 1.464(8) . ?
C23 C40 1.442(9) . ?
C8 C3 1.391(8) . ?
C8 C7 1.462(8) . ?
C8 C9 1.420(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(8) . ?
C2 C1 1.364(8) . ?
C20 C19 1.377(8) . ?
C20 C32 1.441(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.361(8) . ?
C7 C11 1.408(9) . ?
C19 H19 0.9500 . ?
C26 C27 1.492(9) . ?
C27 C28 1.398(9) . ?
C27 C32 1.418(9) . ?
C40 C41 1.423(9) . ?
C40 C39 1.433(8) . ?
C1 C10 1.388(8) . ?
C1 C57 1.552(8) . ?
C13 C14 1.354(9) . ?
C13 C12 1.418(10) . ?
C13 C15 1.528(9) . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.365(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.339(9) . ?
C37 C38 1.405(9) . ?
C37 C52 1.402(9) . ?
C39 C38 1.455(9) . ?
C39 C44 1.386(10) . ?
C10 H10 0.9500 . ?
C57 C58 1.534(9) . ?
C57 C60 1.490(11) . ?
C57 C59 1.541(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.367(9) . ?
C28 C29 1.430(10) . ?
C28 C36 1.392(10) . ?
C38 C49 1.402(8) . ?
C32 C31 1.413(9) . ?
C11 H11 0.9500 . ?
C15 C16 1.515(11) . ?
C15 C18 1.494(10) . ?
C15 C17 1.538(14) . ?
C15 C16A 1.45(2) . ?
C15 C17A 1.58(2) . ?
C15 C18A 1.53(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.383(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(10) . ?
C51 C50 1.411(11) . ?
C51 C53 1.465(15) . ?
C51 C53A 1.469(15) . ?
C42 C45 1.542(11) . ?
C42 C43 1.384(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.396(10) . ?
C29 C30 1.422(11) . ?
C29 C33 1.374(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.373(11) . ?
C45 C46 1.516(10) . ?
C45 C48 1.544(13) . ?
C45 C47 1.525(12) . ?
C50 H50 0.9500 . ?
C43 H43 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C30 O0 1.449(16) . ?
C36 H36 0.9500 . ?
C36 C35 1.432(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(13) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.412(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C34 H34 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C53 C54 1.524(17) . ?
C53 C56 1.54(2) . ?
C53 C55 1.558(19) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C61 F62 1.447(10) . ?
C61 F64 1.455(11) . ?
C61 F63 1.460(11) . ?
F62A C61A 1.468(12) . ?
C61A F64A 1.458(12) . ?
C61A F63A 1.463(12) . ?
C61A S0 1.522(18) . ?
S0 O2A 1.558(14) . ?
S0 O0 1.570(13) . ?
S0 O3A 1.523(14) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C55A C53A 1.556(19) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C54A C53A 1.532(17) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C56A C53A 1.53(2) . ?

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
C61 S001 O003 97.5(7) . . ?
O2 S001 O003 109.2(8) . . ?
O2 S001 C61 109.7(9) . . ?
O3 S001 O003 115.3(9) . . ?
O3 S001 C61 109.2(8) . . ?
O3 S001 O2 114.5(9) . . ?
C30 O003 S001 120.9(8) . . ?
C23 C24 C25 122.1(5) . . ?
C23 C24 C37 119.0(6) . . ?
C25 C24 C37 118.9(6) . . ?
C4 C5 C6 119.0(6) . . ?
C19 C5 C4 120.6(6) . . ?
C19 C5 C6 120.4(5) . . ?
C5 C4 C22 118.4(5) . . ?
C5 C4 C3 117.0(5) . . ?
C22 C4 C3 124.4(5) . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 C14 117.9(6) . . ?
C14 C6 C5 121.5(6) . . ?
C22 C21 C20 125.9(6) . . ?
C22 C21 C26 124.8(6) . . ?
C20 C21 C26 109.3(6) . . ?
C4 C22 C23 129.4(6) . . ?
C21 C22 C4 115.2(5) . . ?
C21 C22 C23 115.4(5) . . ?
C24 C23 C22 118.0(6) . . ?
C24 C23 C40 118.9(5) . . ?
C40 C23 C22 122.5(6) . . ?
C3 C8 C7 120.1(6) . . ?
C3 C8 C9 118.4(5) . . ?
C9 C8 C7 121.4(6) . . ?
C3 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
C1 C2 C3 124.5(6) . . ?
C21 C20 C32 109.0(6) . . ?
C19 C20 C21 118.0(6) . . ?
C19 C20 C32 132.9(6) . . ?
C8 C3 C4 120.9(5) . . ?
C8 C3 C2 117.3(6) . . ?
C2 C3 C4 121.7(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.3 . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 C11 119.5(6) . . ?
C11 C7 C8 121.3(7) . . ?
C5 C19 H19 120.2 . . ?
C20 C19 C5 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C21 C26 C27 105.6(5) . . ?
C25 C26 C21 117.5(6) . . ?
C25 C26 C27 136.8(7) . . ?
C28 C27 C26 132.2(6) . . ?
C28 C27 C32 120.1(6) . . ?
C32 C27 C26 107.6(6) . . ?
C41 C40 C23 123.3(6) . . ?
C41 C40 C39 116.0(7) . . ?
C39 C40 C23 120.5(6) . . ?
C2 C1 C10 116.5(6) . . ?
C2 C1 C57 124.2(6) . . ?
C10 C1 C57 119.3(6) . . ?
C14 C13 C12 115.8(6) . . ?
C14 C13 C15 124.3(7) . . ?
C12 C13 C15 119.8(7) . . ?
C6 C14 H14 117.7 . . ?
C13 C14 C6 124.7(7) . . ?
C13 C14 H14 117.7 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.4 . . ?
C40 C41 H41 117.9 . . ?
C42 C41 C40 124.2(6) . . ?
C42 C41 H41 117.9 . . ?
C38 C37 C24 118.6(6) . . ?
C52 C37 C24 120.7(7) . . ?
C52 C37 C38 120.6(6) . . ?
C40 C39 C38 117.7(7) . . ?
C44 C39 C40 118.2(7) . . ?
C44 C39 C38 124.0(6) . . ?
C1 C10 H10 119.0 . . ?
C9 C10 C1 122.0(6) . . ?
C9 C10 H10 119.0 . . ?
C58 C57 C1 111.6(5) . . ?
C58 C57 C59 108.9(7) . . ?
C60 C57 C1 106.4(6) . . ?
C60 C57 C58 109.6(6) . . ?
C60 C57 C59 111.5(6) . . ?
C59 C57 C1 108.8(6) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.8(7) . . ?
C11 C12 H12 119.1 . . ?
C27 C28 C29 120.0(7) . . ?
C36 C28 C27 123.9(7) . . ?
C36 C28 C29 116.1(8) . . ?
C37 C38 C39 121.4(6) . . ?
C49 C38 C37 116.9(7) . . ?
C49 C38 C39 121.5(7) . . ?
C27 C32 C20 108.5(5) . . ?
C31 C32 C20 130.0(7) . . ?
C31 C32 C27 121.5(7) . . ?
C7 C11 H11 120.0 . . ?
C12 C11 C7 120.1(7) . . ?
C12 C11 H11 120.0 . . ?
C13 C15 C17 109.1(7) . . ?
C13 C15 C17A 105.5(15) . . ?
C16 C15 C13 112.0(6) . . ?
C16 C15 C17 104.2(8) . . ?
C18 C15 C13 110.0(6) . . ?
C18 C15 C16 108.7(8) . . ?
C18 C15 C17 112.7(9) . . ?
C16A C15 C13 116.9(17) . . ?
C16A C15 C17A 110.0(15) . . ?
C16A C15 C18A 112.3(16) . . ?
C18A C15 C13 107.2(16) . . ?
C18A C15 C17A 104.0(14) . . ?
C37 C52 H52 118.3 . . ?
C51 C52 C37 123.5(8) . . ?
C51 C52 H52 118.3 . . ?
C38 C49 H49 119.5 . . ?
C50 C49 C38 121.0(8) . . ?
C50 C49 H49 119.5 . . ?
C52 C51 C50 114.9(7) . . ?
C52 C51 C53 130.2(11) . . ?
C52 C51 C53A 124.2(11) . . ?
C50 C51 C53 114.1(10) . . ?
C50 C51 C53A 120.7(10) . . ?
C41 C42 C45 122.4(6) . . ?
C41 C42 C43 119.6(7) . . ?
C43 C42 C45 118.0(7) . . ?
C39 C44 H44 118.5 . . ?
C39 C44 C43 122.9(7) . . ?
C43 C44 H44 118.5 . . ?
C30 C29 C28 116.8(8) . . ?
C33 C29 C28 119.3(9) . . ?
C33 C29 C30 123.9(9) . . ?
C32 C31 H31 121.7 . . ?
C30 C31 C32 116.6(8) . . ?
C30 C31 H31 121.7 . . ?
C42 C45 C48 107.6(8) . . ?
C46 C45 C42 111.6(7) . . ?
C46 C45 C48 110.2(7) . . ?
C46 C45 C47 109.1(8) . . ?
C47 C45 C42 110.9(7) . . ?
C47 C45 C48 107.4(8) . . ?
C49 C50 C51 123.2(7) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C42 C43 C44 118.6(7) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
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 . . ?
C29 C30 O003 119.5(11) . . ?
C29 C30 O0 115.6(19) . . ?
C31 C30 O003 115.4(11) . . ?
C31 C30 C29 125.0(7) . . ?
C31 C30 O0 119.4(19) . . ?
C28 C36 H36 119.0 . . ?
C28 C36 C35 122.1(8) . . ?
C35 C36 H36 119.0 . . ?
C29 C33 H33 116.8 . . ?
C29 C33 C34 126.3(10) . . ?
C34 C33 H33 116.8 . . ?
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 . . ?
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 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 120.9(9) . . ?
C34 C35 H35 119.5 . . ?
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 . . ?
C33 C34 C35 113.7(9) . . ?
C33 C34 H34 123.2 . . ?
C35 C34 H34 123.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C51 C53 C54 115.4(16) . . ?
C51 C53 C56 111.1(15) . . ?
C51 C53 C55 106.7(13) . . ?
C54 C53 C56 103.5(15) . . ?
C54 C53 C55 109.4(16) . . ?
C56 C53 C55 110.8(16) . . ?
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 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 . . ?
F62 C61 S001 116.7(11) . . ?
F62 C61 F64 108.9(12) . . ?
F62 C61 F63 94.2(11) . . ?
F64 C61 S001 118.6(10) . . ?
F64 C61 F63 107.3(12) . . ?
F63 C61 S001 107.9(11) . . ?
F62A C61A S0 106.1(15) . . ?
F64A C61A F62A 105.2(17) . . ?
F64A C61A F63A 103.0(17) . . ?
F64A C61A S0 124.4(18) . . ?
F63A C61A F62A 114.7(19) . . ?
F63A C61A S0 103.9(16) . . ?
C61A S0 O2A 102.6(13) . . ?
C61A S0 O0 99.2(11) . . ?
C61A S0 O3A 110.7(15) . . ?
O2A S0 O0 108.0(17) . . ?
O3A S0 O2A 123.3(17) . . ?
O3A S0 O0 110.2(16) . . ?
C30 O0 S0 117.8(14) . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C53A C56A H56D 109.5 . . ?
C53A C56A H56E 109.5 . . ?
C53A C56A H56F 109.5 . . ?
C51 C53A C55A 112.2(14) . . ?
C51 C53A C54A 111.1(16) . . ?
C51 C53A C56A 106.5(15) . . ?
C54A C53A C55A 106.4(16) . . ?
C56A C53A C55A 113.2(16) . . ?
C56A C53A C54A 107.5(16) . . ?

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
S001 O003 C30 C29 -120.1(13) . . . . ?
S001 O003 C30 C31 63.3(16) . . . . ?
O003 S001 C61 F62 162.7(13) . . . . ?
O003 S001 C61 F64 -63.9(13) . . . . ?
O003 S001 C61 F63 58.3(12) . . . . ?
C24 C23 C40 C41 154.9(6) . . . . ?
C24 C23 C40 C39 -20.5(8) . . . . ?
C24 C25 C26 C21 -11.2(9) . . . . ?
C24 C25 C26 C27 174.2(6) . . . . ?
C24 C37 C38 C39 -8.0(9) . . . . ?
C24 C37 C38 C49 176.0(6) . . . . ?
C24 C37 C52 C51 -176.6(7) . . . . ?
C5 C4 C22 C21 -18.1(8) . . . . ?
C5 C4 C22 C23 160.9(6) . . . . ?
C5 C4 C3 C8 -18.2(9) . . . . ?
C5 C4 C3 C2 159.6(6) . . . . ?
C5 C6 C7 C8 -3.5(9) . . . . ?
C5 C6 C7 C11 174.7(6) . . . . ?
C5 C6 C14 C13 -177.2(6) . . . . ?
C4 C5 C6 C7 -10.4(9) . . . . ?
C4 C5 C6 C14 169.2(6) . . . . ?
C4 C5 C19 C20 -0.3(9) . . . . ?
C4 C22 C23 C24 162.8(6) . . . . ?
C4 C22 C23 C40 -26.0(9) . . . . ?
C6 C5 C4 C22 -164.8(5) . . . . ?
C6 C5 C4 C3 20.8(8) . . . . ?
C6 C5 C19 C20 177.6(6) . . . . ?
C6 C7 C11 C12 3.8(10) . . . . ?
C21 C22 C23 C24 -18.3(8) . . . . ?
C21 C22 C23 C40 153.0(6) . . . . ?
C21 C20 C19 C5 -6.8(9) . . . . ?
C21 C20 C32 C27 1.2(7) . . . . ?
C21 C20 C32 C31 -178.7(7) . . . . ?
C21 C26 C27 C28 177.3(6) . . . . ?
C21 C26 C27 C32 1.8(7) . . . . ?
C22 C4 C3 C8 167.8(6) . . . . ?
C22 C4 C3 C2 -14.5(10) . . . . ?
C22 C21 C20 C19 0.9(10) . . . . ?
C22 C21 C20 C32 177.4(6) . . . . ?
C22 C21 C26 C25 5.2(9) . . . . ?
C22 C21 C26 C27 -178.6(6) . . . . ?
C22 C23 C40 C41 -16.3(9) . . . . ?
C22 C23 C40 C39 168.3(5) . . . . ?
C23 C24 C25 C26 2.1(9) . . . . ?
C23 C24 C37 C38 -7.3(9) . . . . ?
C23 C24 C37 C52 170.6(6) . . . . ?
C23 C40 C41 C42 178.6(6) . . . . ?
C23 C40 C39 C38 5.3(9) . . . . ?
C23 C40 C39 C44 -178.4(6) . . . . ?
C8 C7 C11 C12 -178.0(6) . . . . ?
C8 C9 C10 C1 1.4(11) . . . . ?
C2 C1 C10 C9 -1.1(11) . . . . ?
C2 C1 C57 C58 2.5(10) . . . . ?
C2 C1 C57 C60 122.1(7) . . . . ?
C2 C1 C57 C59 -117.7(8) . . . . ?
C20 C21 C22 C4 11.6(9) . . . . ?
C20 C21 C22 C23 -167.5(6) . . . . ?
C20 C21 C26 C25 -177.3(6) . . . . ?
C20 C21 C26 C27 -1.1(7) . . . . ?
C20 C32 C31 C30 177.2(7) . . . . ?
C3 C4 C22 C21 155.9(6) . . . . ?
C3 C4 C22 C23 -25.2(10) . . . . ?
C3 C8 C7 C6 6.4(9) . . . . ?
C3 C8 C7 C11 -171.7(6) . . . . ?
C3 C8 C9 C10 -2.4(10) . . . . ?
C3 C2 C1 C10 2.0(11) . . . . ?
C3 C2 C1 C57 178.4(7) . . . . ?
C25 C24 C23 C22 13.2(8) . . . . ?
C25 C24 C23 C40 -158.3(6) . . . . ?
C25 C24 C37 C38 172.3(6) . . . . ?
C25 C24 C37 C52 -9.8(9) . . . . ?
C25 C26 C27 C28 -7.6(12) . . . . ?
C25 C26 C27 C32 176.9(7) . . . . ?
C7 C6 C14 C13 2.4(10) . . . . ?
C7 C8 C3 C4 4.6(10) . . . . ?
C7 C8 C3 C2 -173.2(6) . . . . ?
C7 C8 C9 C10 173.8(6) . . . . ?
C19 C5 C4 C22 13.2(9) . . . . ?
C19 C5 C4 C3 -161.2(6) . . . . ?
C19 C5 C6 C7 171.6(6) . . . . ?
C19 C5 C6 C14 -8.8(9) . . . . ?
C19 C20 C32 C27 177.1(7) . . . . ?
C19 C20 C32 C31 -2.9(12) . . . . ?
C26 C21 C22 C4 -171.3(5) . . . . ?
C26 C21 C22 C23 9.6(9) . . . . ?
C26 C21 C20 C19 -176.6(6) . . . . ?
C26 C21 C20 C32 -0.1(7) . . . . ?
C26 C27 C28 C29 -174.9(6) . . . . ?
C26 C27 C28 C36 2.9(11) . . . . ?
C26 C27 C32 C20 -1.9(7) . . . . ?
C26 C27 C32 C31 178.1(6) . . . . ?
C27 C28 C29 C30 -1.2(10) . . . . ?
C27 C28 C29 C33 177.8(7) . . . . ?
C27 C28 C36 C35 -176.6(7) . . . . ?
C27 C32 C31 C30 -2.7(10) . . . . ?
C40 C41 C42 C45 179.4(7) . . . . ?
C40 C41 C42 C43 0.8(10) . . . . ?
C40 C39 C38 C37 9.0(9) . . . . ?
C40 C39 C38 C49 -175.2(6) . . . . ?
C40 C39 C44 C43 -1.5(10) . . . . ?
C1 C2 C3 C4 179.2(6) . . . . ?
C1 C2 C3 C8 -3.0(10) . . . . ?
C13 C12 C11 C7 0.0(11) . . . . ?
C14 C6 C7 C8 176.9(6) . . . . ?
C14 C6 C7 C11 -4.9(9) . . . . ?
C14 C13 C12 C11 -2.5(10) . . . . ?
C14 C13 C15 C16 3.6(11) . . . . ?
C14 C13 C15 C18 124.6(9) . . . . ?
C14 C13 C15 C17 -111.3(10) . . . . ?
C14 C13 C15 C16A -57(2) . . . . ?
C14 C13 C15 C17A -179.9(18) . . . . ?
C14 C13 C15 C18A 69.7(18) . . . . ?
C9 C8 C3 C4 -179.1(6) . . . . ?
C9 C8 C3 C2 3.1(9) . . . . ?
C9 C8 C7 C6 -169.7(6) . . . . ?
C9 C8 C7 C11 12.2(10) . . . . ?
C41 C40 C39 C38 -170.4(5) . . . . ?
C41 C40 C39 C44 5.9(9) . . . . ?
C41 C42 C45 C46 -7.6(11) . . . . ?
C41 C42 C45 C48 113.3(8) . . . . ?
C41 C42 C45 C47 -129.5(8) . . . . ?
C41 C42 C43 C44 3.9(11) . . . . ?
C37 C24 C23 C22 -167.2(5) . . . . ?
C37 C24 C23 C40 21.2(8) . . . . ?
C37 C24 C25 C26 -177.5(6) . . . . ?
C37 C38 C49 C50 1.0(10) . . . . ?
C37 C52 C51 C50 0.5(11) . . . . ?
C37 C52 C51 C53 -168.4(14) . . . . ?
C37 C52 C51 C53A 175.5(12) . . . . ?
C39 C40 C41 C42 -5.8(9) . . . . ?
C39 C38 C49 C50 -175.0(7) . . . . ?
C39 C44 C43 C42 -3.6(11) . . . . ?
C10 C1 C57 C58 178.8(7) . . . . ?
C10 C1 C57 C60 -61.6(8) . . . . ?
C10 C1 C57 C59 58.6(9) . . . . ?
C57 C1 C10 C9 -177.7(7) . . . . ?
C12 C13 C14 C6 1.3(10) . . . . ?
C12 C13 C15 C16 -179.1(7) . . . . ?
C12 C13 C15 C18 -58.2(11) . . . . ?
C12 C13 C15 C17 66.0(9) . . . . ?
C12 C13 C15 C16A 120(2) . . . . ?
C12 C13 C15 C17A -2.6(18) . . . . ?
C12 C13 C15 C18A -113.0(18) . . . . ?
C28 C27 C32 C20 -178.0(5) . . . . ?
C28 C27 C32 C31 2.0(10) . . . . ?
C28 C29 C30 O003 -176.0(7) . . . . ?
C28 C29 C30 C31 0.4(11) . . . . ?
C28 C29 C30 O0 -179.5(11) . . . . ?
C28 C29 C33 C34 -8.6(14) . . . . ?
C28 C36 C35 C34 5.7(13) . . . . ?
C38 C37 C52 C51 1.2(11) . . . . ?
C38 C39 C44 C43 174.6(7) . . . . ?
C38 C49 C50 C51 0.8(12) . . . . ?
C32 C20 C19 C5 177.7(6) . . . . ?
C32 C27 C28 C29 0.1(9) . . . . ?
C32 C27 C28 C36 177.9(7) . . . . ?
C32 C31 C30 O003 178.0(7) . . . . ?
C32 C31 C30 C29 1.6(11) . . . . ?
C32 C31 C30 O0 -178.6(11) . . . . ?
C15 C13 C14 C6 178.7(7) . . . . ?
C15 C13 C12 C11 180.0(7) . . . . ?
C52 C37 C38 C39 174.1(6) . . . . ?
C52 C37 C38 C49 -1.9(10) . . . . ?
C52 C51 C50 C49 -1.5(11) . . . . ?
C52 C51 C53 C54 -129.0(17) . . . . ?
C52 C51 C53 C56 113.6(17) . . . . ?
C52 C51 C53 C55 -7(2) . . . . ?
C52 C51 C53A C55A -24(2) . . . . ?
C52 C51 C53A C54A -143.1(17) . . . . ?
C52 C51 C53A C56A 100.1(18) . . . . ?
C44 C39 C38 C37 -167.1(7) . . . . ?
C44 C39 C38 C49 8.7(10) . . . . ?
C29 C28 C36 C35 1.2(11) . . . . ?
C29 C30 O0 S0 -100(3) . . . . ?
C29 C33 C34 C35 14.8(15) . . . . ?
C31 C30 O0 S0 80(3) . . . . ?
C45 C42 C43 C44 -174.7(7) . . . . ?
C50 C51 C53 C54 62(2) . . . . ?
C50 C51 C53 C56 -55.3(18) . . . . ?
C50 C51 C53 C55 -176.2(14) . . . . ?
C50 C51 C53A C55A 150.5(14) . . . . ?
C50 C51 C53A C54A 32(2) . . . . ?
C50 C51 C53A C56A -85.2(18) . . . . ?
C43 C42 C45 C46 171.0(7) . . . . ?
C43 C42 C45 C48 -68.0(9) . . . . ?
C43 C42 C45 C47 49.1(11) . . . . ?
C30 C29 C33 C34 170.3(9) . . . . ?
C36 C28 C29 C30 -179.2(7) . . . . ?
C36 C28 C29 C33 -0.2(10) . . . . ?
C36 C35 C34 C33 -12.8(14) . . . . ?
C33 C29 C30 O003 5.1(12) . . . . ?
C33 C29 C30 C31 -178.6(7) . . . . ?
C33 C29 C30 O0 1.6(14) . . . . ?
C53 C51 C50 C49 169.3(12) . . . . ?
C61 S001 O003 C30 154.0(15) . . . . ?
O2 S001 O003 C30 40.0(17) . . . . ?
O2 S001 C61 F62 -83.8(14) . . . . ?
O2 S001 C61 F64 49.6(13) . . . . ?
O2 S001 C61 F63 171.8(9) . . . . ?
O3 S001 O003 C30 -90.5(16) . . . . ?
O3 S001 C61 F62 42.5(15) . . . . ?
O3 S001 C61 F64 175.9(11) . . . . ?
O3 S001 C61 F63 -61.9(11) . . . . ?
F62A C61A S0 O2A -46(2) . . . . ?
F62A C61A S0 O0 -156(2) . . . . ?
F62A C61A S0 O3A 88(2) . . . . ?
C61A S0 O0 C30 -176(3) . . . . ?
F64A C61A S0 O2A 76(2) . . . . ?
F64A C61A S0 O0 -34(3) . . . . ?
F64A C61A S0 O3A -150(2) . . . . ?
F63A C61A S0 O2A -166.8(16) . . . . ?
F63A C61A S0 O0 82(2) . . . . ?
F63A C61A S0 O3A -33(2) . . . . ?
O2A S0 O0 C30 77(3) . . . . ?
O3A S0 O0 C30 -60(3) . . . . ?
C53A C51 C50 C49 -176.7(12) . . . . ?

_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 0.129 -0.616 -0.129 1174.5 325.2 '5.4 CH3Cl3'

_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_zz_20250613_6h_cl
_database_code_depnum_ccdc_archive 'CCDC 2502683'
loop_
_audit_author_name
_audit_author_address
'Zheng Zhou'
;Tongji University
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        1c
_chemical_formula_moiety         'C50 H51 Cl'
_chemical_formula_sum            'C50 H51 Cl'
_chemical_formula_weight         687.35
_chemical_absolute_configuration ?
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.2085(7)
_cell_length_b                   28.3413(16)
_cell_length_c                   10.7327(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4017.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      63.493
_cell_measurement_theta_min      3.981
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44210
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.556
_diffrn_reflns_theta_min         3.211
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_full    0.860
_reflns_Friedel_fraction_max     0.692
_reflns_number_gt                7454
_reflns_number_total             8547
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8547
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.074
_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)+(0.1037P)²+1.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.83(3)
 0.17(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C37-C38 \\sim C37-C38A
 with sigma of 0.02
 C37-C40 \\sim C37-C40A
 with sigma of 0.02
 C37-C39 \\sim C37-C39A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C39A \\sim C39 \\sim C38A \\sim C38 \\sim C40A \\sim C40: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C30(H30), C6(H6), C7(H7), C12(H12), C23(H23), C14(H14), C45(H45),
 C15(H15), C36(H36), C46(H46), C33(H33), C20(H20), C34(H34), C21(H21)
6.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C48(H48A,H48B,H48C), C25(H25A,H25B,
 H25C), C18(H18A,H18B,H18C), C50(H50A,H50B,H50C), C27(H27A,H27B,H27C), C49(H49A,
 H49B,H49C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C38A(H38D,
 H38E,H38F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.59041(8) 0.64498(3) 0.91055(10) 0.0313(2) Uani 1 1 d . . . . .
C2 C 0.5517(2) 0.71185(12) 0.7339(3) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.4790(3) 0.76679(12) 0.5829(3) 0.0200(6) Uani 1 1 d . . . . .
C3 C 0.5398(3) 0.72561(12) 0.6071(3) 0.0201(6) Uani 1 1 d . . . . .
C43 C 0.6308(3) 0.76385(12) 0.3707(3) 0.0215(6) Uani 1 1 d . . . . .
H43 H 0.615824 0.785051 0.436781 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5978(2) 0.63436(12) 0.6651(3) 0.0195(6) Uani 1 1 d . . . . .
H30 H 0.605832 0.601874 0.684425 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6277(3) 0.61542(12) 0.4392(3) 0.0211(6) Uani 1 1 d . . . . .
C5 C 0.4665(3) 0.80045(12) 0.6768(3) 0.0221(6) Uani 1 1 d . . . . .
C28 C 0.5854(2) 0.69622(11) 0.5117(3) 0.0187(6) Uani 1 1 d . . . . .
C11 C 0.4184(2) 0.77175(12) 0.4688(3) 0.0209(6) Uani 1 1 d . . . . .
C44 C 0.6614(3) 0.78220(12) 0.2582(3) 0.0229(7) Uani 1 1 d . . . . .
C6 C 0.4949(3) 0.78871(13) 0.8005(3) 0.0260(7) Uani 1 1 d . . . . .
H6 H 0.489246 0.811827 0.864183 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3170(3) 0.69197(13) 0.2052(3) 0.0250(7) Uani 1 1 d . . . . .
C41 C 0.6498(3) 0.68326(12) 0.2967(3) 0.0207(6) Uani 1 1 d . . . . .
C7 C 0.5302(3) 0.74489(13) 0.8296(3) 0.0244(7) Uani 1 1 d . . . . .
H7 H 0.540457 0.736438 0.914281 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3967(2) 0.73226(12) 0.3931(3) 0.0204(6) Uani 1 1 d . . . . .
H12 H 0.423830 0.702481 0.416250 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3835(3) 0.85454(13) 0.5264(4) 0.0276(7) Uani 1 1 d . . . . .
C8 C 0.4241(3) 0.84669(12) 0.6459(3) 0.0236(7) Uani 1 1 d . . . . .
C1 C 0.5816(3) 0.66438(13) 0.7580(3) 0.0227(7) Uani 1 1 d . . . . .
C29 C 0.6036(3) 0.64830(12) 0.5387(3) 0.0199(6) Uani 1 1 d . . . . .
C42 C 0.6204(2) 0.71472(12) 0.3927(3) 0.0195(6) Uani 1 1 d . . . . .
C23 C 0.4278(3) 0.88462(13) 0.7316(4) 0.0295(7) Uani 1 1 d . . . . .
H23 H 0.453722 0.879016 0.812801 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3380(3) 0.73493(13) 0.2871(3) 0.0231(7) Uani 1 1 d . . . . .
C32 C 0.6469(3) 0.63257(13) 0.3189(3) 0.0223(7) Uani 1 1 d . . . . .
C14 C 0.2978(3) 0.77951(13) 0.2558(4) 0.0300(8) Uani 1 1 d . . . . .
H14 H 0.259783 0.783020 0.181187 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3952(4) 0.92952(14) 0.7013(4) 0.0345(9) Uani 1 1 d . . . . .
C45 C 0.6868(3) 0.75006(14) 0.1627(3) 0.0277(7) Uani 1 1 d . . . . .
H45 H 0.707310 0.761720 0.083602 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3128(3) 0.81799(14) 0.3318(4) 0.0309(8) Uani 1 1 d . . . . .
H15 H 0.282150 0.847222 0.310499 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6262(3) 0.56631(13) 0.4594(4) 0.0281(7) Uani 1 1 d . . . . .
H36 H 0.614167 0.554948 0.541372 0.034 Uiso 1 1 calc R U . . .
C47 C 0.6676(3) 0.83544(13) 0.2330(4) 0.0276(7) Uani 1 1 d . . . . .
C46 C 0.6824(3) 0.70222(13) 0.1822(3) 0.0250(7) Uani 1 1 d . . . . .
H46 H 0.701864 0.681430 0.117010 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3723(3) 0.81517(13) 0.4402(3) 0.0258(7) Uani 1 1 d . . . . .
C33 C 0.6635(3) 0.59941(13) 0.2234(4) 0.0279(7) Uani 1 1 d . . . . .
H33 H 0.676716 0.610365 0.141361 0.034 Uiso 1 1 calc R U . . .
C35 C 0.6413(3) 0.53404(13) 0.3650(4) 0.0309(8) Uani 1 1 d . . . . .
C24 C 0.4014(4) 0.97070(15) 0.7927(5) 0.0392(10) Uani 1 1 d . . . . .
C17 C 0.2023(3) 0.68309(16) 0.1999(4) 0.0348(9) Uani 1 1 d . . . . .
H17A H 0.176992 0.676529 0.283913 0.052 Uiso 1 1 calc R U . . .
H17B H 0.188566 0.655984 0.145757 0.052 Uiso 1 1 calc R U . . .
H17C H 0.168279 0.711097 0.166499 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3533(4) 0.90077(14) 0.4956(5) 0.0401(10) Uani 1 1 d . . . . .
H20 H 0.327730 0.907001 0.414475 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6611(3) 0.55180(14) 0.2454(4) 0.0328(8) Uani 1 1 d . . . . .
H34 H 0.673017 0.530487 0.178616 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3599(4) 0.93711(14) 0.5803(5) 0.0436(11) Uani 1 1 d . . . . .
H21 H 0.340079 0.967987 0.555947 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3679(4) 0.64744(15) 0.2543(5) 0.0412(11) Uani 1 1 d . . . . .
H19A H 0.441601 0.651379 0.251587 0.062 Uiso 1 1 calc R U . . .
H19B H 0.348393 0.620468 0.202473 0.062 Uiso 1 1 calc R U . . .
H19C H 0.346510 0.641828 0.340481 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6326(5) 0.86472(15) 0.3431(5) 0.0470(12) Uani 1 1 d . . . . .
H48A H 0.561973 0.857049 0.362371 0.071 Uiso 1 1 calc R U . . .
H48B H 0.638097 0.898312 0.322579 0.071 Uiso 1 1 calc R U . . .
H48C H 0.675128 0.857708 0.415639 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2985(4) 0.99670(16) 0.7964(6) 0.0480(12) Uani 1 1 d . . . . .
H25A H 0.285359 1.011310 0.715220 0.072 Uiso 1 1 calc R U . . .
H25B H 0.300315 1.021170 0.860879 0.072 Uiso 1 1 calc R U . . .
H25C H 0.244498 0.974096 0.815460 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3555(5) 0.7015(2) 0.0740(4) 0.0489(12) Uani 1 1 d . . . . .
H18A H 0.325035 0.730683 0.042314 0.073 Uiso 1 1 calc R U . . .
H18B H 0.337050 0.675166 0.019456 0.073 Uiso 1 1 calc R U . . .
H18C H 0.429378 0.704905 0.075626 0.073 Uiso 1 1 calc R U . . .
C37 C 0.6369(5) 0.48058(15) 0.3904(5) 0.0456(12) Uani 1 1 d D . . . .
C50 C 0.6016(5) 0.84739(19) 0.1202(6) 0.0570(15) Uani 1 1 d . . . . .
H50A H 0.623385 0.828536 0.048527 0.086 Uiso 1 1 calc R U . . .
H50B H 0.608458 0.880999 0.100523 0.086 Uiso 1 1 calc R U . . .
H50C H 0.530701 0.840277 0.139418 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4840(5) 1.0052(2) 0.7492(7) 0.0596(16) Uani 1 1 d . . . . .
H27A H 0.547008 0.987824 0.734156 0.089 Uiso 1 1 calc R U . . .
H27B H 0.495387 1.029056 0.813795 0.089 Uiso 1 1 calc R U . . .
H27C H 0.462329 1.020659 0.672068 0.089 Uiso 1 1 calc R U . . .
C49 C 0.7775(4) 0.84909(16) 0.2055(6) 0.0475(12) Uani 1 1 d . . . . .
H49A H 0.820130 0.840829 0.277051 0.071 Uiso 1 1 calc R U . . .
H49B H 0.781662 0.883141 0.190402 0.071 Uiso 1 1 calc R U . . .
H49C H 0.801189 0.832053 0.131610 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4247(6) 0.95433(19) 0.9262(6) 0.0623(17) Uani 1 1 d . . . . .
H26A H 0.374522 0.930793 0.951924 0.093 Uiso 1 1 calc R U . . .
H26B H 0.421848 0.981447 0.982739 0.093 Uiso 1 1 calc R U . . .
H26C H 0.492476 0.940331 0.928981 0.093 Uiso 1 1 calc R U . . .
C38 C 0.5836(17) 0.4566(7) 0.2836(17) 0.075(6) Uani 0.73(2) 1 d D U P A 1
H38A H 0.516113 0.470356 0.272960 0.112 Uiso 0.73(2) 1 calc R U P A 1
H38B H 0.577175 0.422786 0.301367 0.112 Uiso 0.73(2) 1 calc R U P A 1
H38C H 0.622880 0.460960 0.206985 0.112 Uiso 0.73(2) 1 calc R U P A 1
C40 C 0.5899(13) 0.4678(4) 0.5143(9) 0.066(4) Uani 0.73(2) 1 d D U P A 1
H40A H 0.633942 0.478714 0.582005 0.100 Uiso 0.73(2) 1 calc R U P A 1
H40B H 0.581904 0.433510 0.519686 0.100 Uiso 0.73(2) 1 calc R U P A 1
H40C H 0.523521 0.482983 0.521677 0.100 Uiso 0.73(2) 1 calc R U P A 1
C39 C 0.7505(8) 0.4637(3) 0.3916(15) 0.076(4) Uani 0.73(2) 1 d D U P A 1
H39A H 0.780185 0.468202 0.308773 0.114 Uiso 0.73(2) 1 calc R U P A 1
H39B H 0.753394 0.430176 0.413953 0.114 Uiso 0.73(2) 1 calc R U P A 1
H39C H 0.788715 0.482138 0.452887 0.114 Uiso 0.73(2) 1 calc R U P A 1
C39A C 0.725(3) 0.4636(8) 0.471(3) 0.070(7) Uani 0.27(2) 1 d D U P A 2
H39D H 0.789147 0.470535 0.429280 0.105 Uiso 0.27(2) 1 calc R U P A 2
H39E H 0.719142 0.429463 0.484487 0.105 Uiso 0.27(2) 1 calc R U P A 2
H39F H 0.723081 0.479805 0.551851 0.105 Uiso 0.27(2) 1 calc R U P A 2
C40A C 0.545(3) 0.4701(12) 0.474(5) 0.091(10) Uani 0.27(2) 1 d D U P A 2
H40D H 0.546892 0.490344 0.547672 0.136 Uiso 0.27(2) 1 calc R U P A 2
H40E H 0.545930 0.436938 0.499267 0.136 Uiso 0.27(2) 1 calc R U P A 2
H40F H 0.482290 0.476432 0.426997 0.136 Uiso 0.27(2) 1 calc R U P A 2
C38A C 0.623(5) 0.4499(18) 0.277(4) 0.062(10) Uani 0.27(2) 1 d D U P A 2
H38D H 0.558851 0.457881 0.236500 0.093 Uiso 0.27(2) 1 calc R U P A 2
H38E H 0.621938 0.416688 0.302632 0.093 Uiso 0.27(2) 1 calc R U P A 2
H38F H 0.679049 0.455173 0.219173 0.093 Uiso 0.27(2) 1 calc R U P A 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 C1 1.731(4) . ?
C2 C3 1.424(5) . ?
C2 C7 1.419(5) . ?
C2 C1 1.426(5) . ?
C4 C3 1.440(5) . ?
C4 C5 1.398(5) . ?
C4 C11 1.469(5) . ?
C3 C28 1.451(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(5) . ?
C43 C42 1.419(5) . ?
C30 H30 0.9500 . ?
C30 C1 1.328(5) . ?
C30 C29 1.414(5) . ?
C31 C29 1.453(5) . ?
C31 C32 1.402(5) . ?
C31 C36 1.409(5) . ?
C5 C6 1.419(5) . ?
C5 C8 1.463(5) . ?
C28 C29 1.409(4) . ?
C28 C42 1.456(5) . ?
C11 C12 1.413(5) . ?
C11 C10 1.407(5) . ?
C44 C45 1.412(5) . ?
C44 C47 1.535(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(5) . ?
C16 C13 1.527(5) . ?
C16 C17 1.537(5) . ?
C16 C19 1.524(6) . ?
C16 C18 1.522(6) . ?
C41 C42 1.416(5) . ?
C41 C32 1.457(5) . ?
C41 C46 1.409(5) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C9 C8 1.408(5) . ?
C9 C10 1.457(5) . ?
C9 C20 1.409(5) . ?
C8 C23 1.415(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(5) . ?
C13 C14 1.411(5) . ?
C32 C33 1.408(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(5) . ?
C22 C24 1.526(6) . ?
C22 C21 1.397(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(5) . ?
C15 H15 0.9500 . ?
C15 C10 1.406(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(5) . ?
C47 C48 1.517(6) . ?
C47 C50 1.529(7) . ?
C47 C49 1.531(6) . ?
C46 H46 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.370(5) . ?
C35 C34 1.404(6) . ?
C35 C37 1.540(6) . ?
C24 C25 1.548(7) . ?
C24 C27 1.537(7) . ?
C24 C26 1.537(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C34 H34 0.9500 . ?
C21 H21 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C37 C38 1.508(12) . ?
C37 C40 1.512(10) . ?
C37 C39 1.575(12) . ?
C37 C39A 1.53(2) . ?
C37 C40A 1.54(2) . ?
C37 C38A 1.50(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 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
C3 C2 C1 117.6(3) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 123.1(3) . . ?
C3 C4 C11 122.1(3) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 C11 118.1(3) . . ?
C2 C3 C4 117.1(3) . . ?
C2 C3 C28 118.1(3) . . ?
C4 C3 C28 124.7(3) . . ?
C44 C43 H43 118.5 . . ?
C44 C43 C42 123.0(3) . . ?
C42 C43 H43 118.5 . . ?
C1 C30 H30 118.3 . . ?
C1 C30 C29 123.4(3) . . ?
C29 C30 H30 118.3 . . ?
C32 C31 C29 119.6(3) . . ?
C32 C31 C36 119.1(3) . . ?
C36 C31 C29 121.2(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C8 119.6(3) . . ?
C6 C5 C8 121.5(3) . . ?
C3 C28 C42 123.0(3) . . ?
C29 C28 C3 118.6(3) . . ?
C29 C28 C42 118.3(3) . . ?
C12 C11 C4 120.9(3) . . ?
C10 C11 C4 120.1(3) . . ?
C10 C11 C12 118.6(3) . . ?
C43 C44 C45 117.6(3) . . ?
C43 C44 C47 122.8(3) . . ?
C45 C44 C47 119.5(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C13 C16 C17 109.3(3) . . ?
C19 C16 C13 112.4(3) . . ?
C19 C16 C17 108.2(3) . . ?
C18 C16 C13 109.3(3) . . ?
C18 C16 C17 108.9(4) . . ?
C18 C16 C19 108.7(4) . . ?
C42 C41 C32 119.6(3) . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 C32 121.8(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.1(3) . . ?
C13 C12 H12 118.5 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 C20 118.0(4) . . ?
C20 C9 C10 122.3(4) . . ?
C9 C8 C5 119.6(3) . . ?
C9 C8 C23 119.0(3) . . ?
C23 C8 C5 121.3(3) . . ?
C2 C1 Cl1 119.4(3) . . ?
C30 C1 Cl1 119.7(3) . . ?
C30 C1 C2 120.8(3) . . ?
C30 C29 C31 122.5(3) . . ?
C28 C29 C30 117.2(3) . . ?
C28 C29 C31 120.3(3) . . ?
C43 C42 C28 122.0(3) . . ?
C41 C42 C43 118.1(3) . . ?
C41 C42 C28 119.9(3) . . ?
C8 C23 H23 118.8 . . ?
C22 C23 C8 122.4(4) . . ?
C22 C23 H23 118.8 . . ?
C12 C13 C16 122.2(3) . . ?
C12 C13 C14 117.2(3) . . ?
C14 C13 C16 120.6(3) . . ?
C31 C32 C41 119.8(3) . . ?
C31 C32 C33 117.8(3) . . ?
C33 C32 C41 122.3(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C23 C22 C24 122.5(4) . . ?
C23 C22 C21 117.7(4) . . ?
C21 C22 C24 119.8(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C10 121.7(3) . . ?
C10 C15 H15 119.1 . . ?
C31 C36 H36 118.7 . . ?
C35 C36 C31 122.7(4) . . ?
C35 C36 H36 118.7 . . ?
C48 C47 C44 112.6(3) . . ?
C48 C47 C50 108.8(4) . . ?
C48 C47 C49 107.5(4) . . ?
C50 C47 C44 109.1(4) . . ?
C50 C47 C49 109.4(4) . . ?
C49 C47 C44 109.4(3) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.5(3) . . ?
C45 C46 H46 119.2 . . ?
C11 C10 C9 119.1(3) . . ?
C15 C10 C11 118.2(3) . . ?
C15 C10 C9 122.6(3) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 121.9(4) . . ?
C34 C33 H33 119.0 . . ?
C36 C35 C34 117.5(3) . . ?
C36 C35 C37 121.1(4) . . ?
C34 C35 C37 121.4(4) . . ?
C22 C24 C25 109.5(4) . . ?
C22 C24 C27 109.3(4) . . ?
C22 C24 C26 112.3(4) . . ?
C27 C24 C25 109.2(4) . . ?
C27 C24 C26 109.4(5) . . ?
C26 C24 C25 107.2(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C20 H20 119.3 . . ?
C21 C20 C9 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C35 C37 C39 105.3(5) . . ?
C38 C37 C35 109.1(9) . . ?
C38 C37 C40 111.7(11) . . ?
C38 C37 C39 108.3(9) . . ?
C40 C37 C35 114.0(5) . . ?
C40 C37 C39 108.1(8) . . ?
C39A C37 C35 112.4(10) . . ?
C39A C37 C40A 102(2) . . ?
C40A C37 C35 108.8(14) . . ?
C38A C37 C35 115(2) . . ?
C38A C37 C39A 112(2) . . ?
C38A C37 C40A 105(3) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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
C2 C3 C28 C29 24.5(5) . . . . ?
C2 C3 C28 C42 -150.7(3) . . . . ?
C4 C3 C28 C29 -152.5(3) . . . . ?
C4 C3 C28 C42 32.3(5) . . . . ?
C4 C5 C6 C7 -2.6(5) . . . . ?
C4 C5 C8 C9 8.9(5) . . . . ?
C4 C5 C8 C23 -167.8(3) . . . . ?
C4 C11 C12 C13 178.2(3) . . . . ?
C4 C11 C10 C9 -1.5(5) . . . . ?
C4 C11 C10 C15 -178.4(3) . . . . ?
C3 C2 C7 C6 2.5(5) . . . . ?
C3 C2 C1 Cl1 -176.5(3) . . . . ?
C3 C2 C1 C30 0.1(5) . . . . ?
C3 C4 C5 C6 -13.4(5) . . . . ?
C3 C4 C5 C8 166.8(3) . . . . ?
C3 C4 C11 C12 16.0(5) . . . . ?
C3 C4 C11 C10 -170.6(3) . . . . ?
C3 C28 C29 C30 -14.1(5) . . . . ?
C3 C28 C29 C31 166.3(3) . . . . ?
C3 C28 C42 C43 12.7(5) . . . . ?
C3 C28 C42 C41 -170.4(3) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C43 C44 C47 C48 -2.2(6) . . . . ?
C43 C44 C47 C50 -123.0(5) . . . . ?
C43 C44 C47 C49 117.3(4) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C31 C36 C35 C34 1.4(6) . . . . ?
C31 C36 C35 C37 -178.7(4) . . . . ?
C5 C4 C3 C2 23.5(5) . . . . ?
C5 C4 C3 C28 -159.5(3) . . . . ?
C5 C4 C11 C12 -155.7(3) . . . . ?
C5 C4 C11 C10 17.8(5) . . . . ?
C5 C6 C7 C2 8.2(6) . . . . ?
C5 C8 C23 C22 175.1(4) . . . . ?
C11 C4 C3 C2 -148.1(3) . . . . ?
C11 C4 C3 C28 29.0(5) . . . . ?
C11 C4 C5 C6 158.4(3) . . . . ?
C11 C4 C5 C8 -21.3(5) . . . . ?
C11 C12 C13 C16 178.9(3) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C44 C43 C42 C28 -178.5(3) . . . . ?
C44 C43 C42 C41 4.5(5) . . . . ?
C44 C45 C46 C41 1.8(6) . . . . ?
C6 C5 C8 C9 -170.8(4) . . . . ?
C6 C5 C8 C23 12.5(5) . . . . ?
C16 C13 C14 C15 177.3(4) . . . . ?
C41 C32 C33 C34 179.7(4) . . . . ?
C7 C2 C3 C4 -18.0(5) . . . . ?
C7 C2 C3 C28 164.8(3) . . . . ?
C7 C2 C1 Cl1 1.2(5) . . . . ?
C7 C2 C1 C30 177.9(3) . . . . ?
C12 C11 C10 C9 172.1(3) . . . . ?
C12 C11 C10 C15 -4.8(5) . . . . ?
C12 C13 C14 C15 -3.1(6) . . . . ?
C9 C8 C23 C22 -1.6(6) . . . . ?
C9 C20 C21 C22 -1.2(8) . . . . ?
C8 C5 C6 C7 177.1(3) . . . . ?
C8 C9 C10 C11 -11.2(6) . . . . ?
C8 C9 C10 C15 165.6(4) . . . . ?
C8 C9 C20 C21 -2.1(7) . . . . ?
C8 C23 C22 C24 -178.6(4) . . . . ?
C8 C23 C22 C21 -1.6(6) . . . . ?
C1 C2 C3 C4 159.9(3) . . . . ?
C1 C2 C3 C28 -17.3(5) . . . . ?
C1 C2 C7 C6 -175.2(3) . . . . ?
C1 C30 C29 C31 176.0(3) . . . . ?
C1 C30 C29 C28 -3.6(5) . . . . ?
C29 C30 C1 Cl1 -172.5(3) . . . . ?
C29 C30 C1 C2 10.9(5) . . . . ?
C29 C31 C32 C41 4.5(5) . . . . ?
C29 C31 C32 C33 -175.9(3) . . . . ?
C29 C31 C36 C35 175.1(4) . . . . ?
C29 C28 C42 C43 -162.6(3) . . . . ?
C29 C28 C42 C41 14.4(5) . . . . ?
C42 C43 C44 C45 -2.3(5) . . . . ?
C42 C43 C44 C47 177.0(3) . . . . ?
C42 C28 C29 C30 161.4(3) . . . . ?
C42 C28 C29 C31 -18.2(5) . . . . ?
C42 C41 C32 C31 -8.1(5) . . . . ?
C42 C41 C32 C33 172.3(3) . . . . ?
C42 C41 C46 C45 0.5(5) . . . . ?
C23 C22 C24 C25 -131.5(5) . . . . ?
C23 C22 C24 C27 108.9(6) . . . . ?
C23 C22 C24 C26 -12.7(7) . . . . ?
C23 C22 C21 C20 3.0(8) . . . . ?
C13 C14 C15 C10 3.0(7) . . . . ?
C32 C31 C29 C30 -170.7(3) . . . . ?
C32 C31 C29 C28 8.9(5) . . . . ?
C32 C31 C36 C35 -1.0(6) . . . . ?
C32 C41 C42 C43 175.7(3) . . . . ?
C32 C41 C42 C28 -1.3(5) . . . . ?
C32 C41 C46 C45 -178.7(3) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C14 C15 C10 C11 1.1(6) . . . . ?
C14 C15 C10 C9 -175.7(4) . . . . ?
C45 C44 C47 C48 177.0(4) . . . . ?
C45 C44 C47 C50 56.2(5) . . . . ?
C45 C44 C47 C49 -63.5(5) . . . . ?
C36 C31 C29 C30 13.3(5) . . . . ?
C36 C31 C29 C28 -167.1(3) . . . . ?
C36 C31 C32 C41 -179.4(3) . . . . ?
C36 C31 C32 C33 0.2(5) . . . . ?
C36 C35 C34 C33 -1.0(7) . . . . ?
C36 C35 C37 C38 140.1(11) . . . . ?
C36 C35 C37 C40 14.5(10) . . . . ?
C36 C35 C37 C39 -103.8(7) . . . . ?
C36 C35 C37 C39A -68.2(18) . . . . ?
C36 C35 C37 C40A 44(2) . . . . ?
C36 C35 C37 C38A 162(3) . . . . ?
C47 C44 C45 C46 179.8(3) . . . . ?
C46 C41 C42 C43 -3.5(5) . . . . ?
C46 C41 C42 C28 179.4(3) . . . . ?
C46 C41 C32 C31 171.0(3) . . . . ?
C46 C41 C32 C33 -8.5(5) . . . . ?
C10 C11 C12 C13 4.7(5) . . . . ?
C10 C9 C8 C5 7.7(5) . . . . ?
C10 C9 C8 C23 -175.6(3) . . . . ?
C10 C9 C20 C21 176.8(5) . . . . ?
C24 C22 C21 C20 -180.0(5) . . . . ?
C17 C16 C13 C12 120.1(4) . . . . ?
C17 C16 C13 C14 -60.4(5) . . . . ?
C20 C9 C8 C5 -173.4(4) . . . . ?
C20 C9 C8 C23 3.3(6) . . . . ?
C20 C9 C10 C11 169.9(4) . . . . ?
C20 C9 C10 C15 -13.3(6) . . . . ?
C34 C35 C37 C38 -40.0(11) . . . . ?
C34 C35 C37 C40 -165.6(8) . . . . ?
C34 C35 C37 C39 76.0(8) . . . . ?
C34 C35 C37 C39A 111.7(18) . . . . ?
C34 C35 C37 C40A -136(2) . . . . ?
C34 C35 C37 C38A -18(3) . . . . ?
C21 C22 C24 C25 51.6(6) . . . . ?
C21 C22 C24 C27 -68.0(6) . . . . ?
C21 C22 C24 C26 170.4(5) . . . . ?
C19 C16 C13 C12 -0.1(5) . . . . ?
C19 C16 C13 C14 179.5(4) . . . . ?
C18 C16 C13 C12 -120.8(4) . . . . ?
C18 C16 C13 C14 58.7(5) . . . . ?
C37 C35 C34 C33 179.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83(3)
2 0.17(3)

####################################################################### 
# 
# 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_zz_20250812_yy_ms2
_database_code_depnum_ccdc_archive 'CCDC 2502686'
loop_
_audit_author_name
_audit_author_address
'Zheng Zhou'
;Tongji University
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_FORMU01_zz_20250812_yy_ms2  
;
RESPONSE: 
In each unit cell, 6.4 severely disordered THF molecules were
removed by Olex2's solvent mask so they do not include in the structure 
model and _atom_site_* section of cif file. But the reported formula 
includes the solvents, which causes the atom counts discrepancy.
;

_vrf_CELLZ01_zz_20250812_yy_ms2  
;
RESPONSE: 
In each unit cell, 6.4 severely disordered THF molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site section of cif file. But the reported 
formula includes the solvents, which causes the formula discrepancy 
between the one calculated from atom_site data and the reported one.
;

_vrf_PLAT041_zz_20250812_yy_ms2  
;
RESPONSE: 
In each unit cell, 6.4 severely disordered THF molecules were 
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT042_zz_20250812_yy_ms2  
;
RESPONSE: 
In each unit cell, 6.4 severely disordered THF molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT605_zz_20250812_yy_ms2  
;
RESPONSE: 
Olex2's solvent mask was applied to remove 6.4 severely disordered 
THF molecules in the unit cell, thus leaving large voids.
;

# end Validation Reply Form 
#=====================================================================

_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        3a
_chemical_formula_moiety         'C60 H54 O2, 0.8[C4H8O]'
_chemical_formula_sum            'C63.20 H60.40 O2.80'
_chemical_formula_weight         864.71
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   21.6314(13)
_cell_length_b                   15.0244(9)
_cell_length_c                   30.3104(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.150(2)
_cell_angle_gamma                90
_cell_volume                     9725.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      53.432
_cell_measurement_theta_min      2.569
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1683 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.7842.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            96318
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.015
_diffrn_reflns_theta_min         1.800
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12082
_reflns_number_total             17861
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         17861
_refine_ls_number_restraints     1027
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      0.990
_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)+(0.0712P)²+5.8985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C61 \\sim C22-C57
 with sigma of 0.02
 C61-C62 \\sim C57-C58
 with sigma of 0.02
 C61-C64 \\sim C57-C59
 with sigma of 0.02
 C61-C63 \\sim C57-C60
 with sigma of 0.02
 C22-C62 \\sim C22-C58
 with sigma of 0.04
 C22-C64 \\sim C22-C59
 with sigma of 0.04
 C22-C63 \\sim C22-C60
 with sigma of 0.04
 C62-C64 \\sim C58-C59
 with sigma of 0.04
 C62-C63 \\sim C58-C60
 with sigma of 0.04
 C64-C63 \\sim C59-C60
 with sigma of 0.04
 C45-C46 \\sim C45-C46A
 with sigma of 0.02
 C45-C48 \\sim C45-C48A
 with sigma of 0.02
 C45-C47 \\sim C45-C47A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C62 \\sim C58 \\sim C64 \\sim C59 \\sim C63 \\sim C60 \\sim C61 \\sim C57:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C48 \\sim C48A \\sim C47 \\sim C47A \\sim C46 \\sim C46A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C57)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(1)
 Sof(C61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(2)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C74(H74), C50(H50), C65(H65), C14(H14), C103(H103), C11(H11),
 C26(H26), C112(H112), C31(H31), C52(H52), C79(H79), C41(H41), C32(H32),
 C90(H90), C21(H21), C12(H12), C100(H100), C88(H88), C54(H54), C124(H124),
 C82(H82), C87(H87), C101(H101), C122(H122), C121(H121), C43(H43), C110(H110),
 C81(H81), C24(H24), C123(H123), C55(H55), C23(H23), C44(H44), C109(H109),
 C53(H53)
5.b Idealised Me refined as rotating group:
 C106(H10A,H10B,H10C), C16(H16A,H16B,H16C), C108(H10D,H10E,H10F), C107(H10G,
 H10H,H10I), C18(H18A,H18B,H18C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C92(H92A,H92B,H92C), C37(H37A,H37B,H37C), C17(H17A,H17B,H17C), C84(H84A,H84B,
 H84C), C114(H11A,H11B,H11C), C94(H94A,H94B,H94C), C116(H11D,H11E,H11F),
 C115(H11G,H11H,H11I), C93(H93A,H93B,H93C), C62(H62A,H62B,H62C), C46(H46A,H46B,
 H46C), C86(H86A,H86B,H86C), C85(H85A,H85B,H85C), C48(H48A,H48B,H48C), C64(H64A,
 H64B,H64C), C63(H63A,H63B,H63C), C47(H47A,H47B,H47C), C58(H58A,H58B,H58C),
 C60(H60A,H60B,H60C), C59(H59A,H59B,H59C), C48A(H48D,H48E,H48F), C47A(H47D,H47E,
 H47F), C46A(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.21642(8) 0.64666(12) 0.16577(6) 0.0500(4) Uani 1 1 d . U . . .
C6 C 0.35529(10) 0.53466(13) 0.23346(7) 0.0294(5) Uani 1 1 d . U . . .
C66 C 0.18311(10) 0.64584(14) 0.31426(8) 0.0322(5) Uani 1 1 d . U . . .
C8 C 0.43253(9) 0.65017(13) 0.25147(7) 0.0275(5) Uani 1 1 d . U . . .
O1 O 0.30372(8) 0.77973(13) 0.17923(6) 0.0539(5) Uani 1 1 d . U . . .
C67 C 0.22243(10) 0.68619(14) 0.28381(8) 0.0342(5) Uani 1 1 d . U . . .
C28 C 0.41403(10) 0.56345(13) 0.17425(7) 0.0296(5) Uani 1 1 d . U . . .
C73 C 0.07554(10) 0.47309(15) 0.22608(7) 0.0332(5) Uani 1 1 d . U . . .
O4 O 0.20171(9) 0.32664(13) 0.34178(7) 0.0621(5) Uani 1 1 d . U . . .
C3 C 0.29330(10) 0.46752(14) 0.27871(8) 0.0337(5) Uani 1 1 d . U . . .
C34 C 0.52910(10) 0.59388(13) 0.19046(8) 0.0315(5) Uani 1 1 d . U . . .
H34 H 0.526192 0.594487 0.221400 0.038 Uiso 1 1 calc R U . . .
O3 O 0.28178(10) 0.46832(14) 0.35486(7) 0.0651(6) Uani 1 1 d . U . . .
C71 C 0.09702(10) 0.53368(14) 0.30274(7) 0.0315(5) Uani 1 1 d . U . . .
C9 C 0.46172(9) 0.73170(13) 0.23872(7) 0.0280(5) Uani 1 1 d . U . . .
C68 C 0.20401(10) 0.65167(14) 0.24188(8) 0.0324(5) Uani 1 1 d . U . . .
C74 C 0.11830(10) 0.53498(15) 0.21223(8) 0.0349(5) Uani 1 1 d . U . . .
H74 H 0.121769 0.540310 0.181488 0.042 Uiso 1 1 calc R U . . .
C40 C 0.37085(11) 0.51240(14) 0.09715(8) 0.0358(5) Uani 1 1 d . U . . .
C10 C 0.49530(10) 0.78678(14) 0.27190(7) 0.0301(5) Uani 1 1 d . U . . .
C72 C 0.06903(10) 0.46512(15) 0.27157(7) 0.0325(5) Uani 1 1 d . U . . .
C7 C 0.40226(9) 0.58488(13) 0.21903(7) 0.0273(5) Uani 1 1 d . U . . .
C50 C 0.31661(10) 0.47496(14) 0.16169(8) 0.0349(5) Uani 1 1 d . U . . .
H50 H 0.285387 0.444360 0.141768 0.042 Uiso 1 1 calc R U . . .
C120 C 0.27244(10) 0.75285(15) 0.29311(8) 0.0369(5) Uani 1 1 d . U . . .
C25 C 0.42566(10) 0.63993(13) 0.29698(7) 0.0294(5) Uani 1 1 d . U . . .
C5 C 0.31327(10) 0.47704(13) 0.20613(8) 0.0313(5) Uani 1 1 d . U . . .
C96 C 0.12830(10) 0.60819(15) 0.37524(8) 0.0348(5) Uani 1 1 d . U . . .
C65 C 0.17794(10) 0.65211(15) 0.35839(8) 0.0350(5) Uani 1 1 d . U . . .
H65 H 0.207624 0.685971 0.377985 0.042 Uiso 1 1 calc R U . . .
C14 C 0.45141(10) 0.76213(14) 0.19408(7) 0.0298(5) Uani 1 1 d . U . . .
H14 H 0.427741 0.725768 0.171919 0.036 Uiso 1 1 calc R U . . .
C103 C -0.03094(10) 0.52066(14) 0.32821(8) 0.0334(5) Uani 1 1 d . U . . .
H103 H -0.026116 0.516830 0.297659 0.040 Uiso 1 1 calc R U . . .
C51 C 0.22544(10) 0.36724(14) 0.22646(9) 0.0380(6) Uani 1 1 d . U . . .
C30 C 0.47994(10) 0.56607(14) 0.11411(8) 0.0345(5) Uani 1 1 d . U . . .
C102 C -0.08909(10) 0.50374(15) 0.33963(8) 0.0368(5) Uani 1 1 d . U . . .
C76 C 0.00531(11) 0.34349(16) 0.20718(8) 0.0412(6) Uani 1 1 d . U . . .
C29 C 0.47452(10) 0.57620(13) 0.15952(7) 0.0293(5) Uani 1 1 d . U . . .
C20 C 0.46345(10) 0.69379(14) 0.33138(7) 0.0309(5) Uani 1 1 d . U . . .
C70 C 0.14260(10) 0.58538(14) 0.28766(7) 0.0316(5) Uani 1 1 d . U . . .
C98 C 0.06621(11) 0.58993(16) 0.43735(8) 0.0386(5) Uani 1 1 d . U . . .
C4 C 0.27434(10) 0.43530(14) 0.23635(8) 0.0341(5) Uani 1 1 d . U . . .
C11 C 0.51860(10) 0.86821(14) 0.25822(8) 0.0346(5) Uani 1 1 d . U . . .
H11 H 0.541696 0.905780 0.280096 0.042 Uiso 1 1 calc R U . . .
C13 C 0.47402(10) 0.84192(14) 0.18119(7) 0.0309(5) Uani 1 1 d . U . . .
C19 C 0.49997(10) 0.76389(14) 0.31876(7) 0.0329(5) Uani 1 1 d . U . . .
C27 C 0.34390(10) 0.53166(13) 0.27800(8) 0.0311(5) Uani 1 1 d . U . . .
C26 C 0.38067(10) 0.58032(13) 0.30985(8) 0.0315(5) Uani 1 1 d . U . . .
H26 H 0.376303 0.574489 0.340409 0.038 Uiso 1 1 calc R U . . .
C112 C 0.16962(11) 0.65665(16) 0.45389(8) 0.0405(6) Uani 1 1 d . U . . .
H112 H 0.206430 0.677232 0.443730 0.049 Uiso 1 1 calc R U . . .
C31 C 0.53898(11) 0.58188(16) 0.10143(9) 0.0427(6) Uani 1 1 d . U . . .
H31 H 0.543497 0.576072 0.070892 0.051 Uiso 1 1 calc R U . . .
C52 C 0.20451(11) 0.33551(16) 0.18409(9) 0.0436(6) Uani 1 1 d . U . . .
H52 H 0.220586 0.359689 0.159267 0.052 Uiso 1 1 calc R U . . .
C95 C 0.08320(10) 0.55790(14) 0.34650(7) 0.0323(5) Uani 1 1 d . U . . .
C79 C 0.05477(10) 0.35534(15) 0.33175(8) 0.0359(5) Uani 1 1 d . U . . .
H79 H 0.078019 0.393993 0.353016 0.043 Uiso 1 1 calc R U . . .
C78 C 0.04302(10) 0.38211(15) 0.28635(8) 0.0348(5) Uani 1 1 d . U . . .
C104 C 0.02174(10) 0.54344(14) 0.36008(8) 0.0333(5) Uani 1 1 d . U . . .
C69 C 0.15415(10) 0.58644(14) 0.24304(7) 0.0324(5) Uani 1 1 d . U . . .
C56 C 0.19981(10) 0.32985(15) 0.26294(9) 0.0402(6) Uani 1 1 d . U . . .
C41 C 0.31980(12) 0.48298(16) 0.06566(8) 0.0440(6) Uani 1 1 d . U . . .
H41 H 0.282428 0.465635 0.076084 0.053 Uiso 1 1 calc R U . . .
C118 C 0.28153(10) 0.75166(16) 0.21121(9) 0.0398(6) Uani 1 1 d . U . . .
C75 C 0.04025(11) 0.41368(15) 0.19306(8) 0.0376(5) Uani 1 1 d . U . . .
C77 C 0.01082(11) 0.32337(16) 0.25466(8) 0.0389(5) Uani 1 1 d . U . . .
C39 C 0.42610(11) 0.53899(15) 0.08190(8) 0.0375(5) Uani 1 1 d . U . . .
C97 C 0.12147(11) 0.61892(16) 0.42236(8) 0.0373(5) Uani 1 1 d . U . . .
C119 C 0.30014(10) 0.78540(14) 0.25709(8) 0.0367(5) Uani 1 1 d . U . . .
C49 C 0.36643(10) 0.51820(14) 0.14487(7) 0.0317(5) Uani 1 1 d . U . . .
C33 C 0.58657(10) 0.61034(14) 0.17772(8) 0.0363(5) Uani 1 1 d . U . . .
C32 C 0.58988(11) 0.60537(17) 0.13202(9) 0.0445(6) Uani 1 1 d . U . . .
H32 H 0.628319 0.618597 0.122040 0.053 Uiso 1 1 calc R U . . .
C90 C 0.04130(11) 0.42414(16) 0.14704(8) 0.0406(6) Uani 1 1 d . U . . .
H90 H 0.064788 0.471858 0.137501 0.049 Uiso 1 1 calc R U . . .
C21 C 0.46403(11) 0.67778(15) 0.37720(8) 0.0382(5) Uani 1 1 d . U . . .
H21 H 0.439791 0.629796 0.385626 0.046 Uiso 1 1 calc R U . . .
C12 C 0.50906(11) 0.89489(15) 0.21458(8) 0.0359(5) Uani 1 1 d . U . . .
H12 H 0.526227 0.949704 0.206636 0.043 Uiso 1 1 calc R U . . .
C99 C 0.01390(10) 0.55722(15) 0.40482(8) 0.0364(5) Uani 1 1 d . U . . .
C80 C 0.03390(11) 0.27562(16) 0.34634(9) 0.0410(6) Uani 1 1 d . U . . .
C100 C -0.04595(11) 0.54254(17) 0.41590(9) 0.0440(6) Uani 1 1 d . U . . .
H100 H -0.052419 0.551968 0.445822 0.053 Uiso 1 1 calc R U . . .
C105 C -0.14287(11) 0.46735(16) 0.30555(9) 0.0421(6) Uani 1 1 d . U . . .
C88 C -0.02708(14) 0.30091(19) 0.13017(9) 0.0548(7) Uani 1 1 d . U . . .
H88 H -0.050742 0.262526 0.108985 0.066 Uiso 1 1 calc R U . . .
C54 C 0.13453(12) 0.23180(18) 0.21300(11) 0.0542(7) Uani 1 1 d . U . . .
H54 H 0.103282 0.186853 0.208284 0.065 Uiso 1 1 calc R U . . .
C35 C 0.64285(10) 0.64035(16) 0.21156(9) 0.0423(6) Uani 1 1 d . U . . .
C124 C 0.34713(11) 0.84958(15) 0.26473(9) 0.0417(6) Uani 1 1 d . U . . .
H124 H 0.364864 0.872403 0.240323 0.050 Uiso 1 1 calc R U . . .
C2 C 0.26751(11) 0.43734(16) 0.31711(9) 0.0418(6) Uani 1 1 d . U . . .
C117 C 0.23128(11) 0.67786(15) 0.20321(9) 0.0373(5) Uani 1 1 d . U . . .
C1 C 0.22012(11) 0.36102(16) 0.30896(9) 0.0439(6) Uani 1 1 d . U . . .
C82 C -0.01049(12) 0.24216(17) 0.26996(9) 0.0456(6) Uani 1 1 d . U . . .
H82 H -0.032944 0.202175 0.248997 0.055 Uiso 1 1 calc R U . . .
C111 C 0.16564(11) 0.66497(17) 0.49867(8) 0.0433(6) Uani 1 1 d . U . . .
C87 C -0.02960(13) 0.28951(18) 0.17443(9) 0.0514(7) Uani 1 1 d . U . . .
H87 H -0.055528 0.244054 0.183362 0.062 Uiso 1 1 calc R U . . .
C101 C -0.09512(11) 0.51508(17) 0.38483(8) 0.0430(6) Uani 1 1 d . U . . .
H101 H -0.134338 0.503365 0.393987 0.052 Uiso 1 1 calc R U . . .
C122 C 0.34219(12) 0.84797(17) 0.34288(10) 0.0504(7) Uani 1 1 d . U . . .
H122 H 0.356877 0.869011 0.372234 0.060 Uiso 1 1 calc R U . . .
C42 C 0.32163(13) 0.47822(18) 0.02049(9) 0.0499(7) Uani 1 1 d . U . . .
C22 C 0.49814(12) 0.72849(16) 0.41048(8) 0.0431(6) Uani 1 1 d D U . . .
C121 C 0.29440(12) 0.78440(17) 0.33579(9) 0.0465(6) Uani 1 1 d . U . . .
H121 H 0.276755 0.762570 0.360443 0.056 Uiso 1 1 calc R U . . .
C43 C 0.37688(13) 0.50496(19) 0.00628(9) 0.0527(7) Uani 1 1 d . U . . .
H43 H 0.379654 0.502580 -0.024662 0.063 Uiso 1 1 calc R U . . .
C110 C 0.11122(12) 0.63231(18) 0.51286(9) 0.0479(6) Uani 1 1 d . U . . .
H110 H 0.107635 0.635113 0.543663 0.057 Uiso 1 1 calc R U . . .
C106 C -0.13465(12) 0.4858(2) 0.25752(9) 0.0546(7) Uani 1 1 d . U . . .
H10A H -0.129830 0.550022 0.253386 0.082 Uiso 1 1 calc R U . . .
H10B H -0.171534 0.464569 0.237248 0.082 Uiso 1 1 calc R U . . .
H10C H -0.097287 0.454872 0.250958 0.082 Uiso 1 1 calc R U . . .
C89 C 0.00952(13) 0.36780(17) 0.11516(9) 0.0474(6) Uani 1 1 d . U . . .
C15 C 0.46201(11) 0.87556(15) 0.13285(8) 0.0387(6) Uani 1 1 d . U . . .
C81 C 0.00025(12) 0.21942(16) 0.31408(9) 0.0451(6) Uani 1 1 d . U . . .
H81 H -0.015349 0.164414 0.323181 0.054 Uiso 1 1 calc R U . . .
C24 C 0.53619(12) 0.81361(17) 0.35288(8) 0.0447(6) Uani 1 1 d . U . . .
H24 H 0.562228 0.859941 0.344955 0.054 Uiso 1 1 calc R U . . .
C16 C 0.42335(13) 0.80992(17) 0.10126(8) 0.0481(6) Uani 1 1 d . U . . .
H16A H 0.446479 0.753920 0.100796 0.072 Uiso 1 1 calc R U . . .
H16B H 0.415366 0.835139 0.071068 0.072 Uiso 1 1 calc R U . . .
H16C H 0.383425 0.798583 0.111634 0.072 Uiso 1 1 calc R U . . .
C123 C 0.36806(12) 0.88017(16) 0.30714(10) 0.0476(7) Uani 1 1 d . U . . .
H123 H 0.400375 0.923558 0.311956 0.057 Uiso 1 1 calc R U . . .
C55 C 0.15599(11) 0.26288(15) 0.25530(10) 0.0450(6) Uani 1 1 d . U . . .
H55 H 0.140160 0.237452 0.279945 0.054 Uiso 1 1 calc R U . . .
C23 C 0.53491(13) 0.79702(18) 0.39715(9) 0.0500(7) Uani 1 1 d . U . . .
H23 H 0.559431 0.832667 0.419214 0.060 Uiso 1 1 calc R U . . .
C44 C 0.42732(13) 0.53460(18) 0.03570(9) 0.0484(6) Uani 1 1 d . U . . .
H44 H 0.464058 0.552639 0.024633 0.058 Uiso 1 1 calc R U . . .
C109 C 0.06300(12) 0.59636(18) 0.48315(8) 0.0463(6) Uani 1 1 d . U . . .
H109 H 0.026692 0.575403 0.493862 0.056 Uiso 1 1 calc R U . . .
C91 C 0.01471(14) 0.3745(2) 0.06558(9) 0.0557(7) Uani 1 1 d . U . . .
C113 C 0.21650(13) 0.7086(2) 0.53293(9) 0.0533(7) Uani 1 1 d . U . . .
C108 C -0.14356(13) 0.36648(18) 0.31179(11) 0.0615(8) Uani 1 1 d . U . . .
H10D H -0.102460 0.342022 0.308731 0.092 Uiso 1 1 calc R U . . .
H10E H -0.175628 0.340144 0.289064 0.092 Uiso 1 1 calc R U . . .
H10F H -0.153044 0.352574 0.341592 0.092 Uiso 1 1 calc R U . . .
C53 C 0.15917(12) 0.26706(18) 0.17746(11) 0.0536(7) Uani 1 1 d . U . . .
H53 H 0.145458 0.245007 0.148163 0.064 Uiso 1 1 calc R U . . .
C107 C -0.20625(11) 0.5051(2) 0.31358(10) 0.0547(7) Uani 1 1 d . U . . .
H10G H -0.213592 0.488474 0.343586 0.082 Uiso 1 1 calc R U . . .
H10H H -0.239755 0.480664 0.291292 0.082 Uiso 1 1 calc R U . . .
H10I H -0.205770 0.570062 0.310981 0.082 Uiso 1 1 calc R U . . .
C18 C 0.42619(16) 0.96375(18) 0.13111(10) 0.0639(8) Uani 1 1 d . U . . .
H18A H 0.386001 0.954316 0.141437 0.096 Uiso 1 1 calc R U . . .
H18B H 0.418721 0.985961 0.100316 0.096 Uiso 1 1 calc R U . . .
H18C H 0.450920 1.007413 0.150445 0.096 Uiso 1 1 calc R U . . .
C36 C 0.70497(11) 0.60350(19) 0.20048(10) 0.0539(7) Uani 1 1 d . U . . .
H36A H 0.703353 0.538321 0.199909 0.081 Uiso 1 1 calc R U . . .
H36B H 0.739572 0.623074 0.223294 0.081 Uiso 1 1 calc R U . . .
H36C H 0.711543 0.625650 0.171164 0.081 Uiso 1 1 calc R U . . .
C38 C 0.63735(12) 0.6128(2) 0.25906(9) 0.0578(8) Uani 1 1 d . U . . .
H38A H 0.601014 0.642269 0.268243 0.087 Uiso 1 1 calc R U . . .
H38B H 0.675393 0.630374 0.279232 0.087 Uiso 1 1 calc R U . . .
H38C H 0.632103 0.548150 0.260313 0.087 Uiso 1 1 calc R U . . .
C83 C 0.04511(13) 0.24814(19) 0.39523(9) 0.0528(7) Uani 1 1 d . U . . .
C61 C 0.4910(3) 0.7140(3) 0.45959(15) 0.0497(12) Uani 0.772(5) 1 d D U P A 1
C92 C 0.05025(16) 0.4571(2) 0.05489(10) 0.0659(8) Uani 1 1 d . U . . .
H92A H 0.093426 0.454065 0.070644 0.099 Uiso 1 1 calc R U . . .
H92B H 0.029771 0.510222 0.064532 0.099 Uiso 1 1 calc R U . . .
H92C H 0.050451 0.460135 0.022619 0.099 Uiso 1 1 calc R U . . .
C45 C 0.26625(15) 0.4439(2) -0.01329(10) 0.0642(8) Uani 1 1 d D U . . .
C37 C 0.64472(13) 0.74204(19) 0.20940(12) 0.0675(9) Uani 1 1 d . U . . .
H37A H 0.650895 0.760669 0.179426 0.101 Uiso 1 1 calc R U . . .
H37B H 0.679358 0.764240 0.231465 0.101 Uiso 1 1 calc R U . . .
H37C H 0.605118 0.766330 0.215938 0.101 Uiso 1 1 calc R U . . .
C17 C 0.52518(14) 0.8902(2) 0.11674(9) 0.0584(8) Uani 1 1 d . U . . .
H17A H 0.550088 0.933357 0.136306 0.088 Uiso 1 1 calc R U . . .
H17B H 0.517842 0.913032 0.086063 0.088 Uiso 1 1 calc R U . . .
H17C H 0.547845 0.833613 0.117593 0.088 Uiso 1 1 calc R U . . .
C84 C 0.0856(2) 0.3141(3) 0.42460(11) 0.0962(14) Uani 1 1 d . U . . .
H84A H 0.063413 0.370914 0.424707 0.144 Uiso 1 1 calc R U . . .
H84B H 0.124908 0.323209 0.412948 0.144 Uiso 1 1 calc R U . . .
H84C H 0.094818 0.290834 0.455147 0.144 Uiso 1 1 calc R U . . .
C114 C 0.27273(14) 0.7387(2) 0.51216(10) 0.0689(9) Uani 1 1 d . U . . .
H11A H 0.259181 0.782554 0.488667 0.103 Uiso 1 1 calc R U . . .
H11B H 0.291161 0.687244 0.499222 0.103 Uiso 1 1 calc R U . . .
H11C H 0.304001 0.765686 0.535232 0.103 Uiso 1 1 calc R U . . .
C94 C 0.05116(18) 0.2928(2) 0.05293(11) 0.0744(10) Uani 1 1 d . U . . .
H94A H 0.054198 0.295202 0.021036 0.112 Uiso 1 1 calc R U . . .
H94B H 0.029167 0.238349 0.059213 0.112 Uiso 1 1 calc R U . . .
H94C H 0.093312 0.292819 0.070494 0.112 Uiso 1 1 calc R U . . .
C116 C 0.18833(16) 0.7906(2) 0.55281(12) 0.0791(10) Uani 1 1 d . U . . .
H11D H 0.219362 0.816226 0.576477 0.119 Uiso 1 1 calc R U . . .
H11E H 0.151124 0.772753 0.565316 0.119 Uiso 1 1 calc R U . . .
H11F H 0.176567 0.835000 0.529290 0.119 Uiso 1 1 calc R U . . .
C115 C 0.23926(15) 0.6418(3) 0.57002(10) 0.0767(10) Uani 1 1 d . U . . .
H11G H 0.258317 0.590569 0.557329 0.115 Uiso 1 1 calc R U . . .
H11H H 0.203699 0.621682 0.583824 0.115 Uiso 1 1 calc R U . . .
H11I H 0.270361 0.670263 0.592683 0.115 Uiso 1 1 calc R U . . .
C93 C -0.05054(16) 0.3754(2) 0.03762(10) 0.0728(9) Uani 1 1 d . U . . .
H93A H -0.074650 0.425206 0.047021 0.109 Uiso 1 1 calc R U . . .
H93B H -0.071941 0.319323 0.041906 0.109 Uiso 1 1 calc R U . . .
H93C H -0.046907 0.382274 0.005981 0.109 Uiso 1 1 calc R U . . .
C62 C 0.5408(2) 0.7641(3) 0.49120(12) 0.0757(15) Uani 0.772(5) 1 d D U P A 1
H62A H 0.534502 0.754088 0.522118 0.114 Uiso 0.772(5) 1 calc R U P A 1
H62B H 0.537685 0.827879 0.484470 0.114 Uiso 0.772(5) 1 calc R U P A 1
H62C H 0.582387 0.742506 0.487348 0.114 Uiso 0.772(5) 1 calc R U P A 1
C46 C 0.20613(19) 0.4373(4) 0.00605(16) 0.0756(14) Uani 0.833(5) 1 d D U P B 1
H46A H 0.171700 0.420825 -0.017610 0.113 Uiso 0.833(5) 1 calc R U P B 1
H46B H 0.197015 0.494947 0.018723 0.113 Uiso 0.833(5) 1 calc R U P B 1
H46C H 0.210718 0.391913 0.029555 0.113 Uiso 0.833(5) 1 calc R U P B 1
C86 C -0.01829(17) 0.2402(3) 0.41051(12) 0.0974(14) Uani 1 1 d . U . . .
H86A H -0.012370 0.221673 0.441904 0.146 Uiso 1 1 calc R U . . .
H86B H -0.043747 0.195772 0.392147 0.146 Uiso 1 1 calc R U . . .
H86C H -0.039606 0.297903 0.407323 0.146 Uiso 1 1 calc R U . . .
C85 C 0.07736(19) 0.1574(2) 0.40027(14) 0.0951(13) Uani 1 1 d . U . . .
H85A H 0.117118 0.160558 0.388709 0.143 Uiso 1 1 calc R U . . .
H85B H 0.050254 0.112693 0.383417 0.143 Uiso 1 1 calc R U . . .
H85C H 0.085403 0.140694 0.431922 0.143 Uiso 1 1 calc R U . . .
C48 C 0.2842(2) 0.3562(3) -0.03128(17) 0.0852(16) Uani 0.833(5) 1 d D U P B 1
H48A H 0.287986 0.311328 -0.007535 0.128 Uiso 0.833(5) 1 calc R U P B 1
H48B H 0.324423 0.362296 -0.042004 0.128 Uiso 0.833(5) 1 calc R U P B 1
H48C H 0.251979 0.337712 -0.056039 0.128 Uiso 0.833(5) 1 calc R U P B 1
C64 C 0.4953(3) 0.6155(3) 0.47072(17) 0.0675(14) Uani 0.772(5) 1 d D U P A 1
H64A H 0.536885 0.593330 0.467229 0.101 Uiso 0.772(5) 1 calc R U P A 1
H64B H 0.463262 0.583034 0.450462 0.101 Uiso 0.772(5) 1 calc R U P A 1
H64C H 0.488659 0.606508 0.501636 0.101 Uiso 0.772(5) 1 calc R U P A 1
C63 C 0.4266(2) 0.7505(4) 0.46654(14) 0.0792(15) Uani 0.772(5) 1 d D U P A 1
H63A H 0.422064 0.744667 0.498076 0.119 Uiso 0.772(5) 1 calc R U P A 1
H63B H 0.393359 0.716677 0.448063 0.119 Uiso 0.772(5) 1 calc R U P A 1
H63C H 0.423361 0.813415 0.457905 0.119 Uiso 0.772(5) 1 calc R U P A 1
C47 C 0.2521(3) 0.5111(4) -0.05375(15) 0.1006(18) Uani 0.833(5) 1 d D U P B 1
H47A H 0.215926 0.490009 -0.074754 0.151 Uiso 0.833(5) 1 calc R U P B 1
H47B H 0.288690 0.514945 -0.069036 0.151 Uiso 0.833(5) 1 calc R U P B 1
H47C H 0.242982 0.570064 -0.042537 0.151 Uiso 0.833(5) 1 calc R U P B 1
C58 C 0.5721(7) 0.6773(12) 0.4819(4) 0.081(4) Uani 0.228(5) 1 d D U P A 2
H58A H 0.586042 0.623616 0.467949 0.122 Uiso 0.228(5) 1 calc R U P A 2
H58B H 0.573610 0.666922 0.513974 0.122 Uiso 0.228(5) 1 calc R U P A 2
H58C H 0.599656 0.727128 0.477430 0.122 Uiso 0.228(5) 1 calc R U P A 2
C57 C 0.5042(9) 0.6996(13) 0.4603(5) 0.062(3) Uani 0.228(5) 1 d D U P A 2
C60 C 0.4813(9) 0.7821(10) 0.4837(5) 0.077(4) Uani 0.228(5) 1 d D U P A 2
H60A H 0.510806 0.831295 0.482779 0.116 Uiso 0.228(5) 1 calc R U P A 2
H60B H 0.478734 0.767501 0.514875 0.116 Uiso 0.228(5) 1 calc R U P A 2
H60C H 0.439826 0.799734 0.468259 0.116 Uiso 0.228(5) 1 calc R U P A 2
C59 C 0.4588(8) 0.6241(10) 0.4680(6) 0.060(4) Uani 0.228(5) 1 d D U P A 2
H59A H 0.415849 0.641788 0.456006 0.090 Uiso 0.228(5) 1 calc R U P A 2
H59B H 0.462221 0.612285 0.500079 0.090 Uiso 0.228(5) 1 calc R U P A 2
H59C H 0.469643 0.570094 0.452724 0.090 Uiso 0.228(5) 1 calc R U P A 2
C48A C 0.2818(10) 0.4240(18) -0.0572(5) 0.075(5) Uani 0.167(5) 1 d D U P B 2
H48D H 0.313859 0.377296 -0.054417 0.113 Uiso 0.167(5) 1 calc R U P B 2
H48E H 0.297932 0.477772 -0.069688 0.113 Uiso 0.167(5) 1 calc R U P B 2
H48F H 0.244248 0.403493 -0.076928 0.113 Uiso 0.167(5) 1 calc R U P B 2
C47A C 0.2093(9) 0.4929(17) -0.0065(8) 0.071(5) Uani 0.167(5) 1 d D U P B 2
H47D H 0.172678 0.466472 -0.025037 0.107 Uiso 0.167(5) 1 calc R U P B 2
H47E H 0.213173 0.555406 -0.014941 0.107 Uiso 0.167(5) 1 calc R U P B 2
H47F H 0.204299 0.489465 0.025042 0.107 Uiso 0.167(5) 1 calc R U P B 2
C46A C 0.2565(11) 0.3444(12) 0.0045(8) 0.097(6) Uani 0.167(5) 1 d D U P B 2
H46D H 0.247042 0.347224 0.034991 0.145 Uiso 0.167(5) 1 calc R U P B 2
H46E H 0.294883 0.309852 0.004249 0.145 Uiso 0.167(5) 1 calc R U P B 2
H46F H 0.221718 0.315820 -0.015074 0.145 Uiso 0.167(5) 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
O2 C117 1.223(3) . ?
C6 C7 1.391(3) . ?
C6 C5 1.422(3) . ?
C6 C27 1.411(3) . ?
C66 C67 1.480(3) . ?
C66 C65 1.363(3) . ?
C66 C70 1.421(3) . ?
C8 C9 1.458(3) . ?
C8 C7 1.467(3) . ?
C8 C25 1.419(3) . ?
O1 C118 1.223(3) . ?
C67 C68 1.372(3) . ?
C67 C120 1.468(3) . ?
C28 C7 1.456(3) . ?
C28 C29 1.461(3) . ?
C28 C49 1.423(3) . ?
C73 C74 1.421(3) . ?
C73 C72 1.413(3) . ?
C73 C75 1.462(3) . ?
O4 C1 1.241(3) . ?
C3 C4 1.372(3) . ?
C3 C27 1.461(3) . ?
C3 C2 1.442(3) . ?
C34 H34 0.9500 . ?
C34 C29 1.411(3) . ?
C34 C33 1.381(3) . ?
O3 C2 1.228(3) . ?
C71 C72 1.462(3) . ?
C71 C70 1.388(3) . ?
C71 C95 1.452(3) . ?
C9 C10 1.411(3) . ?
C9 C14 1.412(3) . ?
C68 C69 1.462(3) . ?
C68 C117 1.448(3) . ?
C74 H74 0.9500 . ?
C74 C69 1.357(3) . ?
C40 C41 1.411(3) . ?
C40 C39 1.406(3) . ?
C40 C49 1.467(3) . ?
C10 C11 1.410(3) . ?
C10 C19 1.449(3) . ?
C72 C78 1.467(3) . ?
C50 H50 0.9500 . ?
C50 C5 1.361(3) . ?
C50 C49 1.421(3) . ?
C120 C119 1.414(3) . ?
C120 C121 1.389(4) . ?
C25 C20 1.463(3) . ?
C25 C26 1.422(3) . ?
C5 C4 1.479(3) . ?
C96 C65 1.423(3) . ?
C96 C95 1.418(3) . ?
C96 C97 1.468(3) . ?
C65 H65 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.375(3) . ?
C103 H103 0.9500 . ?
C103 C102 1.380(3) . ?
C103 C104 1.414(3) . ?
C51 C4 1.468(3) . ?
C51 C52 1.377(3) . ?
C51 C56 1.428(3) . ?
C30 C29 1.408(3) . ?
C30 C31 1.411(3) . ?
C30 C39 1.454(3) . ?
C102 C105 1.529(3) . ?
C102 C101 1.407(3) . ?
C76 C75 1.403(3) . ?
C76 C77 1.457(3) . ?
C76 C87 1.405(3) . ?
C20 C19 1.406(3) . ?
C20 C21 1.408(3) . ?
C70 C69 1.414(3) . ?
C98 C97 1.413(3) . ?
C98 C99 1.463(3) . ?
C98 C109 1.404(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(3) . ?
C13 C12 1.410(3) . ?
C13 C15 1.532(3) . ?
C19 C24 1.408(3) . ?
C27 C26 1.362(3) . ?
C26 H26 0.9500 . ?
C112 H112 0.9500 . ?
C112 C97 1.415(3) . ?
C112 C111 1.379(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.413(3) . ?
C95 C104 1.469(3) . ?
C79 H79 0.9500 . ?
C79 C78 1.417(3) . ?
C79 C80 1.377(3) . ?
C78 C77 1.405(3) . ?
C104 C99 1.409(3) . ?
C56 C1 1.471(4) . ?
C56 C55 1.376(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(4) . ?
C118 C119 1.475(4) . ?
C118 C117 1.545(3) . ?
C75 C90 1.407(3) . ?
C77 C82 1.409(3) . ?
C39 C44 1.406(3) . ?
C119 C124 1.393(3) . ?
C33 C32 1.400(3) . ?
C33 C35 1.530(3) . ?
C32 H32 0.9500 . ?
C90 H90 0.9500 . ?
C90 C89 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(3) . ?
C12 H12 0.9500 . ?
C99 C100 1.406(3) . ?
C80 C81 1.404(4) . ?
C80 C83 1.520(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.368(3) . ?
C105 C106 1.520(4) . ?
C105 C108 1.528(4) . ?
C105 C107 1.538(3) . ?
C88 H88 0.9500 . ?
C88 C87 1.362(4) . ?
C88 C89 1.400(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.374(4) . ?
C54 C53 1.381(4) . ?
C35 C36 1.539(3) . ?
C35 C38 1.521(4) . ?
C35 C37 1.530(4) . ?
C124 H124 0.9500 . ?
C124 C123 1.372(4) . ?
C2 C1 1.532(3) . ?
C82 H82 0.9500 . ?
C82 C81 1.364(4) . ?
C111 C110 1.405(3) . ?
C111 C113 1.535(3) . ?
C87 H87 0.9500 . ?
C101 H101 0.9500 . ?
C122 H122 0.9500 . ?
C122 C121 1.399(3) . ?
C122 C123 1.383(4) . ?
C42 C43 1.392(4) . ?
C42 C45 1.536(4) . ?
C22 C23 1.399(3) . ?
C22 C61 1.537(5) . ?
C22 C57 1.558(15) . ?
C121 H121 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.369(4) . ?
C110 H110 0.9500 . ?
C110 C109 1.375(3) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C89 C91 1.528(4) . ?
C15 C16 1.528(3) . ?
C15 C18 1.532(4) . ?
C15 C17 1.538(4) . ?
C81 H81 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.370(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C123 H123 0.9500 . ?
C55 H55 0.9500 . ?
C23 H23 0.9500 . ?
C44 H44 0.9500 . ?
C109 H109 0.9500 . ?
C91 C92 1.521(4) . ?
C91 C94 1.540(4) . ?
C91 C93 1.526(4) . ?
C113 C114 1.524(4) . ?
C113 C116 1.539(4) . ?
C113 C115 1.529(4) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C53 H53 0.9500 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C83 C84 1.515(4) . ?
C83 C86 1.520(4) . ?
C83 C85 1.528(4) . ?
C61 C62 1.523(6) . ?
C61 C64 1.518(6) . ?
C61 C63 1.542(6) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C45 C46 1.512(5) . ?
C45 C48 1.500(5) . ?
C45 C47 1.581(5) . ?
C45 C48A 1.454(14) . ?
C45 C47A 1.478(16) . ?
C45 C46A 1.613(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.546(16) . ?
C57 C60 1.547(17) . ?
C57 C59 1.542(16) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 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
C7 C6 C5 125.3(2) . . ?
C7 C6 C27 124.4(2) . . ?
C27 C6 C5 110.20(19) . . ?
C65 C66 C67 136.7(2) . . ?
C65 C66 C70 117.5(2) . . ?
C70 C66 C67 105.77(19) . . ?
C9 C8 C7 123.35(19) . . ?
C25 C8 C9 117.74(18) . . ?
C25 C8 C7 118.33(18) . . ?
C68 C67 C66 108.17(19) . . ?
C68 C67 C120 122.1(2) . . ?
C120 C67 C66 129.7(2) . . ?
C7 C28 C29 123.63(18) . . ?
C49 C28 C7 118.22(19) . . ?
C49 C28 C29 117.75(19) . . ?
C74 C73 C75 119.4(2) . . ?
C72 C73 C74 120.9(2) . . ?
C72 C73 C75 119.6(2) . . ?
C4 C3 C27 109.4(2) . . ?
C4 C3 C2 123.2(2) . . ?
C2 C3 C27 127.3(2) . . ?
C29 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C29 122.9(2) . . ?
C70 C71 C72 115.1(2) . . ?
C70 C71 C95 114.89(19) . . ?
C95 C71 C72 129.98(19) . . ?
C10 C9 C8 119.95(19) . . ?
C10 C9 C14 118.55(19) . . ?
C14 C9 C8 121.13(19) . . ?
C67 C68 C69 109.74(19) . . ?
C67 C68 C117 123.5(2) . . ?
C117 C68 C69 126.8(2) . . ?
C73 C74 H74 120.1 . . ?
C69 C74 C73 119.8(2) . . ?
C69 C74 H74 120.1 . . ?
C41 C40 C49 121.3(2) . . ?
C39 C40 C41 118.8(2) . . ?
C39 C40 C49 120.0(2) . . ?
C9 C10 C19 120.46(19) . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 C19 121.4(2) . . ?
C73 C72 C71 118.39(19) . . ?
C73 C72 C78 118.2(2) . . ?
C71 C72 C78 122.8(2) . . ?
C6 C7 C8 114.98(19) . . ?
C6 C7 C28 114.70(18) . . ?
C28 C7 C8 130.32(18) . . ?
C5 C50 H50 119.8 . . ?
C5 C50 C49 120.5(2) . . ?
C49 C50 H50 119.8 . . ?
C119 C120 C67 118.5(2) . . ?
C121 C120 C67 123.0(2) . . ?
C121 C120 C119 118.5(2) . . ?
C8 C25 C20 120.00(19) . . ?
C8 C25 C26 121.12(19) . . ?
C26 C25 C20 118.8(2) . . ?
C6 C5 C4 105.8(2) . . ?
C50 C5 C6 117.45(19) . . ?
C50 C5 C4 136.8(2) . . ?
C65 C96 C97 119.8(2) . . ?
C95 C96 C65 120.8(2) . . ?
C95 C96 C97 119.36(19) . . ?
C66 C65 C96 120.3(2) . . ?
C66 C65 H65 119.9 . . ?
C96 C65 H65 119.9 . . ?
C9 C14 H14 118.5 . . ?
C13 C14 C9 123.1(2) . . ?
C13 C14 H14 118.5 . . ?
C102 C103 H103 118.6 . . ?
C102 C103 C104 122.8(2) . . ?
C104 C103 H103 118.6 . . ?
C52 C51 C4 123.5(2) . . ?
C52 C51 C56 118.4(2) . . ?
C56 C51 C4 118.1(2) . . ?
C29 C30 C31 117.9(2) . . ?
C29 C30 C39 120.3(2) . . ?
C31 C30 C39 121.8(2) . . ?
C103 C102 C105 121.5(2) . . ?
C103 C102 C101 116.8(2) . . ?
C101 C102 C105 121.5(2) . . ?
C75 C76 C77 119.6(2) . . ?
C75 C76 C87 118.2(2) . . ?
C87 C76 C77 121.9(2) . . ?
C34 C29 C28 121.1(2) . . ?
C30 C29 C28 120.17(19) . . ?
C30 C29 C34 118.6(2) . . ?
C19 C20 C25 119.7(2) . . ?
C19 C20 C21 118.6(2) . . ?
C21 C20 C25 121.7(2) . . ?
C71 C70 C66 125.2(2) . . ?
C71 C70 C69 124.3(2) . . ?
C69 C70 C66 110.41(19) . . ?
C97 C98 C99 119.3(2) . . ?
C109 C98 C97 118.3(2) . . ?
C109 C98 C99 122.3(2) . . ?
C3 C4 C5 108.36(19) . . ?
C3 C4 C51 122.4(2) . . ?
C51 C4 C5 129.2(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.2(2) . . ?
C12 C11 H11 118.9 . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 C15 123.1(2) . . ?
C12 C13 C15 119.34(19) . . ?
C20 C19 C10 119.34(19) . . ?
C20 C19 C24 118.0(2) . . ?
C24 C19 C10 122.5(2) . . ?
C6 C27 C3 106.28(19) . . ?
C26 C27 C6 119.33(19) . . ?
C26 C27 C3 134.3(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C97 C112 H112 118.4 . . ?
C111 C112 H112 118.4 . . ?
C111 C112 C97 123.1(2) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C71 C95 C104 123.09(19) . . ?
C96 C95 C71 118.24(19) . . ?
C96 C95 C104 118.1(2) . . ?
C78 C79 H79 118.6 . . ?
C80 C79 H79 118.6 . . ?
C80 C79 C78 122.8(2) . . ?
C79 C78 C72 121.3(2) . . ?
C77 C78 C72 119.8(2) . . ?
C77 C78 C79 118.6(2) . . ?
C103 C104 C95 120.8(2) . . ?
C99 C104 C103 119.1(2) . . ?
C99 C104 C95 120.1(2) . . ?
C74 C69 C68 135.1(2) . . ?
C74 C69 C70 118.9(2) . . ?
C70 C69 C68 105.89(19) . . ?
C51 C56 C1 121.0(2) . . ?
C55 C56 C51 119.9(2) . . ?
C55 C56 C1 119.1(2) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 C40 123.1(2) . . ?
C42 C41 H41 118.5 . . ?
O1 C118 C119 123.1(2) . . ?
O1 C118 C117 118.6(2) . . ?
C119 C118 C117 118.3(2) . . ?
C76 C75 C73 119.8(2) . . ?
C76 C75 C90 118.7(2) . . ?
C90 C75 C73 121.4(2) . . ?
C78 C77 C76 119.9(2) . . ?
C78 C77 C82 118.1(2) . . ?
C82 C77 C76 121.7(2) . . ?
C40 C39 C30 119.4(2) . . ?
C44 C39 C40 117.7(2) . . ?
C44 C39 C30 122.8(2) . . ?
C98 C97 C96 120.0(2) . . ?
C98 C97 C112 118.4(2) . . ?
C112 C97 C96 121.6(2) . . ?
C120 C119 C118 121.6(2) . . ?
C124 C119 C120 119.9(2) . . ?
C124 C119 C118 118.5(2) . . ?
C28 C49 C40 119.43(19) . . ?
C50 C49 C28 120.6(2) . . ?
C50 C49 C40 119.91(19) . . ?
C34 C33 C32 117.2(2) . . ?
C34 C33 C35 121.4(2) . . ?
C32 C33 C35 121.2(2) . . ?
C31 C32 C33 121.5(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C75 C90 H90 118.7 . . ?
C89 C90 C75 122.7(2) . . ?
C89 C90 H90 118.7 . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.1(2) . . ?
C22 C21 H21 118.4 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C104 C99 C98 120.0(2) . . ?
C100 C99 C98 122.3(2) . . ?
C100 C99 C104 117.6(2) . . ?
C79 C80 C81 117.4(2) . . ?
C79 C80 C83 122.6(2) . . ?
C81 C80 C83 120.0(2) . . ?
C99 C100 H100 119.1 . . ?
C101 C100 C99 121.9(2) . . ?
C101 C100 H100 119.1 . . ?
C102 C105 C107 111.3(2) . . ?
C106 C105 C102 112.9(2) . . ?
C106 C105 C108 107.8(2) . . ?
C106 C105 C107 109.1(2) . . ?
C108 C105 C102 107.0(2) . . ?
C108 C105 C107 108.6(2) . . ?
C87 C88 H88 119.2 . . ?
C87 C88 C89 121.6(2) . . ?
C89 C88 H88 119.2 . . ?
C55 C54 H54 120.6 . . ?
C55 C54 C53 118.8(3) . . ?
C53 C54 H54 120.6 . . ?
C33 C35 C36 112.1(2) . . ?
C33 C35 C37 106.8(2) . . ?
C38 C35 C33 112.4(2) . . ?
C38 C35 C36 108.1(2) . . ?
C38 C35 C37 108.6(2) . . ?
C37 C35 C36 108.7(2) . . ?
C119 C124 H124 119.6 . . ?
C123 C124 C119 120.7(2) . . ?
C123 C124 H124 119.6 . . ?
C3 C2 C1 116.1(2) . . ?
O3 C2 C3 124.1(2) . . ?
O3 C2 C1 119.8(2) . . ?
O2 C117 C68 124.5(2) . . ?
O2 C117 C118 119.7(2) . . ?
C68 C117 C118 115.8(2) . . ?
O4 C1 C56 122.8(2) . . ?
O4 C1 C2 118.3(2) . . ?
C56 C1 C2 118.9(2) . . ?
C77 C82 H82 119.1 . . ?
C81 C82 C77 121.8(2) . . ?
C81 C82 H82 119.1 . . ?
C112 C111 C110 117.1(2) . . ?
C112 C111 C113 123.7(2) . . ?
C110 C111 C113 119.2(2) . . ?
C76 C87 H87 119.3 . . ?
C88 C87 C76 121.5(2) . . ?
C88 C87 H87 119.3 . . ?
C102 C101 H101 119.2 . . ?
C100 C101 C102 121.6(2) . . ?
C100 C101 H101 119.2 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C123 C122 C121 120.0(3) . . ?
C41 C42 C43 117.0(2) . . ?
C41 C42 C45 122.5(3) . . ?
C43 C42 C45 120.5(2) . . ?
C21 C22 C23 117.2(2) . . ?
C21 C22 C61 120.4(3) . . ?
C21 C22 C57 120.5(7) . . ?
C23 C22 C61 122.2(3) . . ?
C23 C22 C57 121.4(7) . . ?
C120 C121 C122 120.8(2) . . ?
C120 C121 H121 119.6 . . ?
C122 C121 H121 119.6 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.8(3) . . ?
C44 C43 H43 119.1 . . ?
C111 C110 H110 119.3 . . ?
C109 C110 C111 121.5(2) . . ?
C109 C110 H110 119.3 . . ?
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 . . ?
C90 C89 C88 117.2(2) . . ?
C90 C89 C91 122.8(2) . . ?
C88 C89 C91 120.1(2) . . ?
C13 C15 C17 109.1(2) . . ?
C16 C15 C13 112.28(19) . . ?
C16 C15 C18 108.3(2) . . ?
C16 C15 C17 108.6(2) . . ?
C18 C15 C13 109.0(2) . . ?
C18 C15 C17 109.6(2) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 C80 121.4(2) . . ?
C82 C81 H81 119.3 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C124 C123 C122 120.1(2) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C56 C55 H55 119.1 . . ?
C54 C55 C56 121.8(3) . . ?
C54 C55 H55 119.1 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.6(2) . . ?
C43 C44 H44 119.2 . . ?
C98 C109 H109 119.2 . . ?
C110 C109 C98 121.5(2) . . ?
C110 C109 H109 119.2 . . ?
C89 C91 C94 108.2(2) . . ?
C92 C91 C89 112.4(2) . . ?
C92 C91 C94 107.5(3) . . ?
C92 C91 C93 109.2(3) . . ?
C93 C91 C89 109.9(2) . . ?
C93 C91 C94 109.5(3) . . ?
C111 C113 C116 108.7(2) . . ?
C114 C113 C111 112.4(2) . . ?
C114 C113 C116 108.4(3) . . ?
C114 C113 C115 108.3(3) . . ?
C115 C113 C111 109.2(2) . . ?
C115 C113 C116 109.8(3) . . ?
C105 C108 H10D 109.5 . . ?
C105 C108 H10E 109.5 . . ?
C105 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 H53 119.6 . . ?
C105 C107 H10G 109.5 . . ?
C105 C107 H10H 109.5 . . ?
C105 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 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 . . ?
C80 C83 C86 107.9(2) . . ?
C80 C83 C85 109.8(3) . . ?
C84 C83 C80 112.5(2) . . ?
C84 C83 C86 109.8(3) . . ?
C84 C83 C85 108.2(3) . . ?
C86 C83 C85 108.6(3) . . ?
C22 C61 C63 108.3(4) . . ?
C62 C61 C22 111.7(4) . . ?
C62 C61 C63 107.7(4) . . ?
C64 C61 C22 109.9(4) . . ?
C64 C61 C62 109.2(4) . . ?
C64 C61 C63 110.0(5) . . ?
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 . . ?
C42 C45 C47 109.7(3) . . ?
C42 C45 C46A 102.6(7) . . ?
C46 C45 C42 113.0(3) . . ?
C46 C45 C47 105.7(4) . . ?
C48 C45 C42 108.5(3) . . ?
C48 C45 C46 111.8(4) . . ?
C48 C45 C47 108.0(3) . . ?
C48A C45 C42 114.1(8) . . ?
C48A C45 C47A 123.4(14) . . ?
C48A C45 C46A 100.1(14) . . ?
C47A C45 C42 108.6(9) . . ?
C47A C45 C46A 105.0(14) . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 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 . . ?
C113 C116 H11D 109.5 . . ?
C113 C116 H11E 109.5 . . ?
C113 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C113 C115 H11G 109.5 . . ?
C113 C115 H11H 109.5 . . ?
C113 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 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 . . ?
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 . . ?
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 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
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 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C58 C57 C22 113.5(12) . . ?
C58 C57 C60 109.4(14) . . ?
C60 C57 C22 103.7(11) . . ?
C59 C57 C22 113.2(13) . . ?
C59 C57 C58 111.1(14) . . ?
C59 C57 C60 105.3(13) . . ?
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 . . ?
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 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 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
C6 C5 C4 C3 0.0(2) . . . . ?
C6 C5 C4 C51 -176.8(2) . . . . ?
C6 C27 C26 C25 6.2(3) . . . . ?
C66 C67 C68 C69 -1.7(2) . . . . ?
C66 C67 C68 C117 178.4(2) . . . . ?
C66 C67 C120 C119 -175.5(2) . . . . ?
C66 C67 C120 C121 5.4(4) . . . . ?
C66 C70 C69 C68 -0.6(2) . . . . ?
C66 C70 C69 C74 -177.7(2) . . . . ?
C8 C9 C10 C11 -175.25(19) . . . . ?
C8 C9 C10 C19 -1.3(3) . . . . ?
C8 C9 C14 C13 174.87(19) . . . . ?
C8 C25 C20 C19 8.8(3) . . . . ?
C8 C25 C20 C21 -171.7(2) . . . . ?
C8 C25 C26 C27 0.6(3) . . . . ?
O1 C118 C119 C120 178.5(2) . . . . ?
O1 C118 C119 C124 -2.8(3) . . . . ?
O1 C118 C117 O2 2.8(3) . . . . ?
O1 C118 C117 C68 -176.1(2) . . . . ?
C67 C66 C65 C96 173.1(2) . . . . ?
C67 C66 C70 C71 -179.1(2) . . . . ?
C67 C66 C70 C69 -0.4(2) . . . . ?
C67 C68 C69 C74 177.9(2) . . . . ?
C67 C68 C69 C70 1.4(2) . . . . ?
C67 C68 C117 O2 178.5(2) . . . . ?
C67 C68 C117 C118 -2.7(3) . . . . ?
C67 C120 C119 C118 -2.2(3) . . . . ?
C67 C120 C119 C124 179.1(2) . . . . ?
C67 C120 C121 C122 180.0(2) . . . . ?
C73 C74 C69 C68 176.0(2) . . . . ?
C73 C74 C69 C70 -7.9(3) . . . . ?
C73 C72 C78 C79 157.5(2) . . . . ?
C73 C72 C78 C77 -16.4(3) . . . . ?
C73 C75 C90 C89 178.5(2) . . . . ?
C3 C27 C26 C25 -178.3(2) . . . . ?
C3 C2 C1 O4 172.5(2) . . . . ?
C3 C2 C1 C56 -5.7(3) . . . . ?
C34 C33 C32 C31 -2.4(3) . . . . ?
C34 C33 C35 C36 146.1(2) . . . . ?
C34 C33 C35 C38 24.0(3) . . . . ?
C34 C33 C35 C37 -95.0(3) . . . . ?
O3 C2 C1 O4 -6.8(4) . . . . ?
O3 C2 C1 C56 175.0(2) . . . . ?
C71 C72 C78 C79 -13.0(3) . . . . ?
C71 C72 C78 C77 173.2(2) . . . . ?
C71 C70 C69 C68 178.1(2) . . . . ?
C71 C70 C69 C74 1.0(3) . . . . ?
C71 C95 C104 C103 -12.3(3) . . . . ?
C71 C95 C104 C99 171.4(2) . . . . ?
C9 C8 C7 C6 -153.19(19) . . . . ?
C9 C8 C7 C28 27.6(3) . . . . ?
C9 C8 C25 C20 -18.9(3) . . . . ?
C9 C8 C25 C26 158.58(19) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C9 C10 C19 C20 -9.2(3) . . . . ?
C9 C10 C19 C24 175.9(2) . . . . ?
C9 C14 C13 C12 0.0(3) . . . . ?
C9 C14 C13 C15 -179.1(2) . . . . ?
C68 C67 C120 C119 3.2(3) . . . . ?
C68 C67 C120 C121 -175.8(2) . . . . ?
C74 C73 C72 C71 12.5(3) . . . . ?
C74 C73 C72 C78 -158.3(2) . . . . ?
C74 C73 C75 C76 170.3(2) . . . . ?
C74 C73 C75 C90 -8.5(3) . . . . ?
C40 C41 C42 C43 -0.6(4) . . . . ?
C40 C41 C42 C45 178.5(3) . . . . ?
C40 C39 C44 C43 -0.5(4) . . . . ?
C10 C9 C14 C13 1.8(3) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C10 C19 C24 C23 172.9(2) . . . . ?
C72 C73 C74 C69 1.0(3) . . . . ?
C72 C73 C75 C76 -6.6(3) . . . . ?
C72 C73 C75 C90 174.6(2) . . . . ?
C72 C71 C70 C66 -169.4(2) . . . . ?
C72 C71 C70 C69 12.1(3) . . . . ?
C72 C71 C95 C96 162.0(2) . . . . ?
C72 C71 C95 C104 -26.5(4) . . . . ?
C72 C78 C77 C76 2.2(3) . . . . ?
C72 C78 C77 C82 176.6(2) . . . . ?
C7 C6 C5 C50 -4.4(3) . . . . ?
C7 C6 C5 C4 177.31(19) . . . . ?
C7 C6 C27 C3 -176.82(19) . . . . ?
C7 C6 C27 C26 -0.2(3) . . . . ?
C7 C8 C9 C10 -173.68(19) . . . . ?
C7 C8 C9 C14 13.4(3) . . . . ?
C7 C8 C25 C20 169.52(18) . . . . ?
C7 C8 C25 C26 -13.0(3) . . . . ?
C7 C28 C29 C34 12.7(3) . . . . ?
C7 C28 C29 C30 -170.87(19) . . . . ?
C7 C28 C49 C40 167.10(19) . . . . ?
C7 C28 C49 C50 -16.1(3) . . . . ?
C50 C5 C4 C3 -177.9(2) . . . . ?
C50 C5 C4 C51 5.3(4) . . . . ?
C120 C67 C68 C69 179.33(19) . . . . ?
C120 C67 C68 C117 -0.6(3) . . . . ?
C120 C119 C124 C123 1.6(3) . . . . ?
C25 C8 C9 C10 15.2(3) . . . . ?
C25 C8 C9 C14 -157.71(19) . . . . ?
C25 C8 C7 C6 17.9(3) . . . . ?
C25 C8 C7 C28 -161.3(2) . . . . ?
C25 C20 C19 C10 5.5(3) . . . . ?
C25 C20 C19 C24 -179.4(2) . . . . ?
C25 C20 C21 C22 -178.6(2) . . . . ?
C5 C6 C7 C8 170.26(19) . . . . ?
C5 C6 C7 C28 -10.4(3) . . . . ?
C5 C6 C27 C3 1.3(2) . . . . ?
C5 C6 C27 C26 177.99(19) . . . . ?
C5 C50 C49 C28 0.8(3) . . . . ?
C5 C50 C49 C40 177.5(2) . . . . ?
C96 C95 C104 C103 159.2(2) . . . . ?
C96 C95 C104 C99 -17.1(3) . . . . ?
C65 C66 C67 C68 -179.7(3) . . . . ?
C65 C66 C67 C120 -0.8(4) . . . . ?
C65 C66 C70 C71 1.7(3) . . . . ?
C65 C66 C70 C69 -179.62(19) . . . . ?
C65 C96 C95 C71 15.1(3) . . . . ?
C65 C96 C95 C104 -156.8(2) . . . . ?
C65 C96 C97 C98 168.0(2) . . . . ?
C65 C96 C97 C112 -13.0(3) . . . . ?
C14 C9 C10 C11 -2.1(3) . . . . ?
C14 C9 C10 C19 171.86(19) . . . . ?
C14 C13 C12 C11 -1.6(3) . . . . ?
C14 C13 C15 C16 -0.9(3) . . . . ?
C14 C13 C15 C18 119.1(2) . . . . ?
C14 C13 C15 C17 -121.3(2) . . . . ?
C103 C102 C105 C106 -22.2(3) . . . . ?
C103 C102 C105 C108 96.2(3) . . . . ?
C103 C102 C105 C107 -145.3(2) . . . . ?
C103 C102 C101 C100 0.7(4) . . . . ?
C103 C104 C99 C98 -173.5(2) . . . . ?
C103 C104 C99 C100 3.5(3) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C51 C56 C1 O4 -175.6(2) . . . . ?
C51 C56 C1 C2 2.5(3) . . . . ?
C51 C56 C55 C54 -1.7(4) . . . . ?
C30 C31 C32 C33 3.4(4) . . . . ?
C30 C39 C44 C43 176.9(2) . . . . ?
C102 C103 C104 C95 177.9(2) . . . . ?
C102 C103 C104 C99 -5.7(3) . . . . ?
C76 C75 C90 C89 -0.3(4) . . . . ?
C76 C77 C82 C81 173.3(2) . . . . ?
C29 C28 C7 C6 -152.43(19) . . . . ?
C29 C28 C7 C8 26.8(3) . . . . ?
C29 C28 C49 C40 -20.0(3) . . . . ?
C29 C28 C49 C50 156.8(2) . . . . ?
C29 C34 C33 C32 -2.6(3) . . . . ?
C29 C34 C33 C35 172.4(2) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C29 C30 C39 C40 -7.8(3) . . . . ?
C29 C30 C39 C44 174.8(2) . . . . ?
C20 C25 C26 C27 178.11(19) . . . . ?
C20 C19 C24 C23 -2.1(4) . . . . ?
C20 C21 C22 C23 -1.9(4) . . . . ?
C20 C21 C22 C61 173.2(3) . . . . ?
C20 C21 C22 C57 -171.5(8) . . . . ?
C70 C66 C67 C68 1.3(2) . . . . ?
C70 C66 C67 C120 -179.8(2) . . . . ?
C70 C66 C65 C96 -8.0(3) . . . . ?
C70 C71 C72 C73 -18.3(3) . . . . ?
C70 C71 C72 C78 152.2(2) . . . . ?
C70 C71 C95 C96 -20.2(3) . . . . ?
C70 C71 C95 C104 151.3(2) . . . . ?
C98 C99 C100 C101 177.5(2) . . . . ?
C4 C3 C27 C6 -1.4(2) . . . . ?
C4 C3 C27 C26 -177.3(2) . . . . ?
C4 C3 C2 O3 -176.4(2) . . . . ?
C4 C3 C2 C1 4.3(3) . . . . ?
C4 C51 C52 C53 177.2(2) . . . . ?
C4 C51 C56 C1 2.3(3) . . . . ?
C4 C51 C56 C55 -176.9(2) . . . . ?
C11 C10 C19 C20 164.6(2) . . . . ?
C11 C10 C19 C24 -10.4(3) . . . . ?
C19 C10 C11 C12 -173.3(2) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C19 C24 C23 C22 1.1(4) . . . . ?
C27 C6 C7 C8 -11.9(3) . . . . ?
C27 C6 C7 C28 167.45(19) . . . . ?
C27 C6 C5 C50 177.50(19) . . . . ?
C27 C6 C5 C4 -0.8(2) . . . . ?
C27 C3 C4 C5 0.9(2) . . . . ?
C27 C3 C4 C51 177.93(19) . . . . ?
C27 C3 C2 O3 6.6(4) . . . . ?
C27 C3 C2 C1 -172.7(2) . . . . ?
C26 C25 C20 C19 -168.77(19) . . . . ?
C26 C25 C20 C21 10.8(3) . . . . ?
C112 C111 C110 C109 -2.2(4) . . . . ?
C112 C111 C113 C114 -2.0(4) . . . . ?
C112 C111 C113 C116 118.0(3) . . . . ?
C112 C111 C113 C115 -122.2(3) . . . . ?
C31 C30 C29 C28 178.0(2) . . . . ?
C31 C30 C29 C34 -5.4(3) . . . . ?
C31 C30 C39 C40 171.4(2) . . . . ?
C31 C30 C39 C44 -6.0(4) . . . . ?
C52 C51 C4 C3 178.3(2) . . . . ?
C52 C51 C4 C5 -5.3(4) . . . . ?
C52 C51 C56 C1 -179.9(2) . . . . ?
C52 C51 C56 C55 0.9(3) . . . . ?
C95 C71 C72 C73 159.6(2) . . . . ?
C95 C71 C72 C78 -30.0(3) . . . . ?
C95 C71 C70 C66 12.4(3) . . . . ?
C95 C71 C70 C69 -166.1(2) . . . . ?
C95 C96 C65 C66 -0.5(3) . . . . ?
C95 C96 C97 C98 -8.6(3) . . . . ?
C95 C96 C97 C112 170.3(2) . . . . ?
C95 C104 C99 C98 2.8(3) . . . . ?
C95 C104 C99 C100 179.9(2) . . . . ?
C79 C78 C77 C76 -171.8(2) . . . . ?
C79 C78 C77 C82 2.6(3) . . . . ?
C79 C80 C81 C82 1.0(4) . . . . ?
C79 C80 C83 C84 -4.6(4) . . . . ?
C79 C80 C83 C86 116.6(3) . . . . ?
C79 C80 C83 C85 -125.3(3) . . . . ?
C78 C79 C80 C81 0.7(3) . . . . ?
C78 C79 C80 C83 -178.4(2) . . . . ?
C78 C77 C82 C81 -1.0(4) . . . . ?
C104 C103 C102 C105 -171.7(2) . . . . ?
C104 C103 C102 C101 3.5(3) . . . . ?
C104 C99 C100 C101 0.6(4) . . . . ?
C69 C68 C117 O2 -1.4(4) . . . . ?
C69 C68 C117 C118 177.4(2) . . . . ?
C56 C51 C4 C3 -3.9(3) . . . . ?
C56 C51 C4 C5 172.5(2) . . . . ?
C56 C51 C52 C53 -0.5(3) . . . . ?
C41 C40 C39 C30 -177.5(2) . . . . ?
C41 C40 C39 C44 -0.1(3) . . . . ?
C41 C40 C49 C28 -168.3(2) . . . . ?
C41 C40 C49 C50 14.9(3) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C41 C42 C45 C46 13.7(5) . . . . ?
C41 C42 C45 C48 -111.0(4) . . . . ?
C41 C42 C45 C47 131.3(4) . . . . ?
C41 C42 C45 C48A -166.1(13) . . . . ?
C41 C42 C45 C47A 52.0(12) . . . . ?
C41 C42 C45 C46A -58.8(11) . . . . ?
C118 C119 C124 C123 -177.1(2) . . . . ?
C75 C73 C74 C69 -175.8(2) . . . . ?
C75 C73 C72 C71 -170.7(2) . . . . ?
C75 C73 C72 C78 18.4(3) . . . . ?
C75 C76 C77 C78 9.9(3) . . . . ?
C75 C76 C77 C82 -164.3(2) . . . . ?
C75 C76 C87 C88 3.9(4) . . . . ?
C75 C90 C89 C88 3.1(4) . . . . ?
C75 C90 C89 C91 -175.0(2) . . . . ?
C77 C76 C75 C73 -7.8(3) . . . . ?
C77 C76 C75 C90 171.0(2) . . . . ?
C77 C76 C87 C88 -170.2(3) . . . . ?
C77 C82 C81 C80 -0.8(4) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C39 C40 C49 C28 9.8(3) . . . . ?
C39 C40 C49 C50 -167.0(2) . . . . ?
C39 C30 C29 C28 -2.8(3) . . . . ?
C39 C30 C29 C34 173.77(19) . . . . ?
C39 C30 C31 C32 -178.5(2) . . . . ?
C97 C96 C65 C66 -177.1(2) . . . . ?
C97 C96 C95 C71 -168.3(2) . . . . ?
C97 C96 C95 C104 19.8(3) . . . . ?
C97 C98 C99 C104 8.6(3) . . . . ?
C97 C98 C99 C100 -168.3(2) . . . . ?
C97 C98 C109 C110 2.0(4) . . . . ?
C97 C112 C111 C110 1.3(4) . . . . ?
C97 C112 C111 C113 -177.8(2) . . . . ?
C119 C120 C121 C122 1.0(4) . . . . ?
C119 C118 C117 O2 -177.7(2) . . . . ?
C119 C118 C117 C68 3.4(3) . . . . ?
C119 C124 C123 C122 -0.6(4) . . . . ?
C49 C28 C7 C6 20.0(3) . . . . ?
C49 C28 C7 C8 -160.8(2) . . . . ?
C49 C28 C29 C34 -159.79(19) . . . . ?
C49 C28 C29 C30 16.7(3) . . . . ?
C49 C40 C41 C42 178.7(2) . . . . ?
C49 C40 C39 C30 4.3(3) . . . . ?
C49 C40 C39 C44 -178.2(2) . . . . ?
C49 C50 C5 C6 9.4(3) . . . . ?
C49 C50 C5 C4 -172.9(2) . . . . ?
C33 C34 C29 C28 -176.96(19) . . . . ?
C33 C34 C29 C30 6.5(3) . . . . ?
C32 C33 C35 C36 -39.1(3) . . . . ?
C32 C33 C35 C38 -161.2(2) . . . . ?
C32 C33 C35 C37 79.8(3) . . . . ?
C90 C89 C91 C92 -8.4(4) . . . . ?
C90 C89 C91 C94 110.2(3) . . . . ?
C90 C89 C91 C93 -130.3(3) . . . . ?
C21 C20 C19 C10 -174.1(2) . . . . ?
C21 C20 C19 C24 1.1(3) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C21 C22 C61 C62 169.5(3) . . . . ?
C21 C22 C61 C64 48.2(5) . . . . ?
C21 C22 C61 C63 -72.0(4) . . . . ?
C21 C22 C57 C58 116.1(12) . . . . ?
C21 C22 C57 C60 -125.2(10) . . . . ?
C21 C22 C57 C59 -11.7(17) . . . . ?
C12 C13 C15 C16 -180.0(2) . . . . ?
C12 C13 C15 C18 -60.0(3) . . . . ?
C12 C13 C15 C17 59.6(3) . . . . ?
C99 C98 C97 C96 -5.8(3) . . . . ?
C99 C98 C97 C112 175.2(2) . . . . ?
C99 C98 C109 C110 -176.0(2) . . . . ?
C99 C100 C101 C102 -2.8(4) . . . . ?
C80 C79 C78 C72 -176.4(2) . . . . ?
C80 C79 C78 C77 -2.5(3) . . . . ?
C105 C102 C101 C100 176.0(2) . . . . ?
C88 C89 C91 C92 173.5(3) . . . . ?
C88 C89 C91 C94 -67.9(3) . . . . ?
C88 C89 C91 C93 51.7(4) . . . . ?
C35 C33 C32 C31 -177.4(2) . . . . ?
C2 C3 C4 C5 -176.6(2) . . . . ?
C2 C3 C4 C51 0.5(3) . . . . ?
C2 C3 C27 C6 176.0(2) . . . . ?
C2 C3 C27 C26 0.1(4) . . . . ?
C117 C68 C69 C74 -2.2(4) . . . . ?
C117 C68 C69 C70 -178.6(2) . . . . ?
C117 C118 C119 C120 -1.0(3) . . . . ?
C117 C118 C119 C124 177.62(19) . . . . ?
C1 C56 C55 C54 179.1(2) . . . . ?
C111 C112 C97 C96 -177.7(2) . . . . ?
C111 C112 C97 C98 1.2(4) . . . . ?
C111 C110 C109 C98 0.6(4) . . . . ?
C87 C76 C75 C73 178.0(2) . . . . ?
C87 C76 C75 C90 -3.1(4) . . . . ?
C87 C76 C77 C78 -176.1(2) . . . . ?
C87 C76 C77 C82 9.7(4) . . . . ?
C87 C88 C89 C90 -2.4(4) . . . . ?
C87 C88 C89 C91 175.8(3) . . . . ?
C101 C102 C105 C106 162.8(2) . . . . ?
C101 C102 C105 C108 -78.8(3) . . . . ?
C101 C102 C105 C107 39.7(3) . . . . ?
C42 C43 C44 C39 0.4(4) . . . . ?
C121 C120 C119 C118 176.9(2) . . . . ?
C121 C120 C119 C124 -1.8(3) . . . . ?
C121 C122 C123 C124 -0.3(4) . . . . ?
C43 C42 C45 C46 -167.3(4) . . . . ?
C43 C42 C45 C48 68.1(4) . . . . ?
C43 C42 C45 C47 -49.6(4) . . . . ?
C43 C42 C45 C48A 12.9(13) . . . . ?
C43 C42 C45 C47A -128.9(12) . . . . ?
C43 C42 C45 C46A 120.3(11) . . . . ?
C110 C111 C113 C114 178.9(3) . . . . ?
C110 C111 C113 C116 -61.1(3) . . . . ?
C110 C111 C113 C115 58.8(3) . . . . ?
C89 C88 C87 C76 -1.1(4) . . . . ?
C15 C13 C12 C11 177.6(2) . . . . ?
C81 C80 C83 C84 176.3(3) . . . . ?
C81 C80 C83 C86 -62.4(4) . . . . ?
C81 C80 C83 C85 55.7(3) . . . . ?
C123 C122 C121 C120 0.1(4) . . . . ?
C55 C56 C1 O4 3.6(4) . . . . ?
C55 C56 C1 C2 -178.3(2) . . . . ?
C55 C54 C53 C52 -1.6(4) . . . . ?
C23 C22 C61 C62 -15.7(5) . . . . ?
C23 C22 C61 C64 -137.0(4) . . . . ?
C23 C22 C61 C63 102.8(4) . . . . ?
C23 C22 C57 C58 -53.0(16) . . . . ?
C23 C22 C57 C60 65.6(13) . . . . ?
C23 C22 C57 C59 179.1(10) . . . . ?
C109 C98 C97 C96 176.2(2) . . . . ?
C109 C98 C97 C112 -2.8(3) . . . . ?
C109 C98 C99 C104 -173.5(2) . . . . ?
C109 C98 C99 C100 9.7(4) . . . . ?
C113 C111 C110 C109 177.0(3) . . . . ?
C53 C54 C55 C56 2.0(4) . . . . ?
C83 C80 C81 C82 -179.9(2) . . . . ?
C61 C22 C23 C24 -174.1(3) . . . . ?
C45 C42 C43 C44 -179.0(3) . . . . ?
C57 C22 C23 C24 170.4(8) . . . . ?

_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 0.153 -0.042 0.353 80.0 5.4 ?
2 0.153 0.542 0.853 80.0 5.4 ?
3 0.281 0.113 0.024 273.3 64.8 '1.6 THF'
4 0.281 0.387 0.524 273.3 64.8 '1.6 THF'
5 0.185 0.000 0.613 7.1 0.0 ?
6 0.185 0.500 0.113 7.1 0.0 ?
7 0.719 0.613 0.476 273.3 64.8 '1.6 THF'
8 0.719 0.887 0.976 273.3 64.8 '1.6 THF'
9 0.847 0.042 0.647 80.0 5.5 ?
10 0.847 0.458 0.147 80.0 5.5 ?
11 0.815 0.000 0.387 7.1 0.0 ?
12 0.815 0.500 0.887 7.1 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_zz_20251018_yy1_4
_database_code_depnum_ccdc_archive 'CCDC 2502681'
loop_
_audit_author_name
_audit_author_address
'Zheng Zhou'
;Tongji University
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_THETM01_zz_20251018_yy1_4   
;
RESPONSE: 
Due to the weak diffraction of the crystal, resolution can only reach up to 0.88 \%A, 
even though several crystal were checked, which causes the low value of 
sin(theta_max)/wavelength. But the data completeness is 99.4% and
 the data to parameter ratio is 11.5, which ganratee a reliable structrual 
model and refinement result.
;

_vrf_FORMU01_zz_20251018_yy1_4   
;
RESPONSE: 
In each unit cell, 5 severely disordered THF molecules were
removed by Olex2's solvent mask so they do not include in the structure 
model and _atom_site_* section of cif file. But the reported formula 
includes the solvents, which causes the atom counts discrepancy.
;

_vrf_CELLZ01_zz_20251018_yy1_4   
;
RESPONSE: 
In each unit cell, 5 severely disordered THF molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site section of cif file. But the reported 
formula includes the solvents, which causes the formula discrepancy 
between the one calculated from atom_site data and the reported one.
;

_vrf_PLAT041_zz_20251018_yy1_4   
;
RESPONSE: 
In each unit cell, 5 severely disordered THF molecules were 
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT042_zz_20251018_yy1_4   
;
RESPONSE: 
In each unit cell, 5 severely disordered THF molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT605_zz_20251018_yy1_4   
;
RESPONSE: 
Olex2's solvent mask was applied to remove 5 severely disordered 
THF molecules in the unit cell, thus leaving large voids.
;

# end Validation Reply Form 
#=====================================================================

_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        4b
_chemical_formula_moiety         'C120 H110, 2.5[C4H8O]'
_chemical_formula_sum            'C130 H130 O2.50'
_chemical_formula_weight         1732.33
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.3360(19)
_cell_length_b                   15.666(2)
_cell_length_c                   21.989(3)
_cell_angle_alpha                83.646(4)
_cell_angle_beta                 78.595(5)
_cell_angle_gamma                76.301(5)
_cell_volume                     5020.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7266
_cell_measurement_temperature    155.00
_cell_measurement_theta_max      49.840
_cell_measurement_theta_min      3.199
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.750632
_exptl_absorpt_correction_T_min  0.363372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1263 before and 0.0698 after correction.
 The Ratio of minimum to maximum transmission is 0.49.
 
For component 2:
 wR2(int) was 0.1849 before and 0.1003 after correction.
 The Ratio of minimum to maximum transmission is 0.49.

Final HKLF 4 output contains 161410 reflections, Rint = 0.2184
 (37064 with I > 3sig(I), Rint = 0.0886)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.1299
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            15312
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        49.649
_diffrn_reflns_theta_max         49.649
_diffrn_reflns_theta_min         2.531
_diffrn_ambient_temperature      155.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9171
_reflns_number_total             15312
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         15312
_refine_ls_number_restraints     546
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.119
_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)+(0.1641P)²+4.7525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2881
_refine_ls_wR_factor_ref         0.3231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C126 \\sim C30-C127
 with sigma of 0.02
 C31-C32 \\sim C31-C32A
 with sigma of 0.02
 C30-C128 \\sim C30-C129
 with sigma of 0.02
 C1-C33 \\sim C1-C33A
 with sigma of 0.02
 C30-C130 \\sim C30-C131
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C32-C37 \\sim C32A-C37A
 with sigma of 0.02
 C45-C118 \\sim C45-C110
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C44-C121 \\sim C44-C113
 with sigma of 0.02
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C121-C120 \\sim C113-C112
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C119-C118 \\sim C111-C110
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 C119-C120 \\sim C111-C112
 with sigma of 0.02
 C31-C33 \\sim C31-C33A
 with sigma of 0.02
 C119-C122 \\sim C111-C114
 with sigma of 0.02
 C31-C37 \\sim C31-C37A
 with sigma of 0.02
 C122-C123 \\sim C114-C117
 with sigma of 0.02
 C1-C32 \\sim C1-C32A
 with sigma of 0.02
 C122-C125 \\sim C114-C115
 with sigma of 0.02
 C1-C34 \\sim C1-C34A
 with sigma of 0.02
 C32-C34 \\sim C32A-C34A
 with sigma of 0.02
 C122-C124 \\sim C114-C116
 with sigma of 0.02
 C45-C119 \\sim C45-C111
 with sigma of 0.02
 C32-C36 \\sim C32A-C36A
 with sigma of 0.02
 C33-C37 \\sim C33A-C37A
 with sigma of 0.02
 C44-C120 \\sim C44-C112
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.02
 C121-C119 \\sim C113-C111
 with sigma of 0.02
 C119-C123 \\sim C111-C117
 with sigma of 0.02
 C37-C35 \\sim C37A-C35A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.02
 C119-C125 \\sim C111-C115
 with sigma of 0.02
 C119-C124 \\sim C111-C116
 with sigma of 0.02
 C118-C120 \\sim C110-C112
 with sigma of 0.02
 C118-C122 \\sim C110-C114
 with sigma of 0.02
 C120-C122 \\sim C112-C114
 with sigma of 0.02
 C123-C125 \\sim C117-C115
 with sigma of 0.02
 C123-C124 \\sim C117-C116
 with sigma of 0.02
 C125-C124 \\sim C115-C116
 with sigma of 0.02
 C74-C75 \\sim C74-C75A
 with sigma of 0.02
 C74-C77 \\sim C74-C77A
 with sigma of 0.02
 C74-C76 \\sim C74-C76A
 with sigma of 0.02
 C106-C107 \\sim C106-C132
 with sigma of 0.02
 C106-C109 \\sim C106-C1A
 with sigma of 0.02
 C106-C108 \\sim C106-C1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C129 \\sim C128 \\sim C127 \\sim C126 \\sim C131 \\sim C130: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C36A \\sim C36 \\sim C37A \\sim C37 \\sim C32A \\sim C32 \\sim C33A \\sim C33
\\sim C34A \\sim C34 \\sim C35A \\sim C35: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C115 \\sim C125 \\sim C114 \\sim C122 \\sim C116 \\sim C124 \\sim C112 \\sim
C120 \\sim C113 \\sim C121 \\sim C123 \\sim C117 \\sim C119 \\sim C111 \\sim
C118 \\sim C110: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C77 \\sim C77A \\sim C75 \\sim C75A \\sim C76 \\sim C76A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C132 \\sim C107 \\sim C1A \\sim C109 \\sim C1B \\sim C108: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C129)=Sof(H12P)=Sof(H12Q)=Sof(H12R)=Sof(C131)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C127)=Sof(H12S)=Sof(H12T)=Sof(H12U)=1-FVAR(1)
 Sof(C126)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C128)=Sof(H12J)=Sof(H12K)=
 Sof(H12L)=Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C115)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C114)=Sof(C117)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C116)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C112)=
 Sof(H112)=Sof(C111)=Sof(C110)=Sof(H110)=Sof(C113)=Sof(H113)=1-FVAR(2)
 Sof(C121)=Sof(H121)=Sof(C119)=Sof(C118)=Sof(H118)=Sof(C120)=Sof(H120)=
 Sof(C122)=Sof(C123)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C125)=Sof(H12G)=
 Sof(H12H)=Sof(H12I)=Sof(C124)=Sof(H12M)=Sof(H12N)=Sof(H12O)=FVAR(2)
 Sof(C32)=Sof(C33)=Sof(C37)=Sof(H37)=Sof(C34)=Sof(H34)=Sof(C36)=Sof(H36)=
 Sof(C35)=Sof(H35)=1-FVAR(3)
 Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=
 Sof(H34A)=Sof(C33A)=Sof(C32A)=FVAR(3)
 Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C76A)=Sof(H76D)=Sof(H76E)=
 Sof(H76F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(4)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(4)
 Sof(C132)=Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(5)
 Sof(C107)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C109)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C108)=Sof(H10M)=Sof(H10N)=Sof(H10O)=FVAR(5)
5.a Me refined with riding coordinates:
 C132(H13G,H13H,H13I), C1B(H1BA,H1BB,H1BC)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C81(H81), C78(H78), C51(H51), C20(H20), C94(H94),
 C105(H105), C18(H18), C2(H2), C86(H86), C66(H66), C39(H39), C88(H88), C59(H59),
  C103(H103), C62(H62), C29(H29), C96(H96), C85(H85), C102(H102), C17(H17),
 C68(H68), C87(H87), C26(H26), C97(H97), C27(H27), C69(H69), C41(H41), C61(H61),
  C121(H121), C42(H42), C118(H118), C37(H37), C34(H34), C120(H120), C36(H36),
 C35(H35), C112(H112), C110(H110), C113(H113), C37A(H37A), C36A(H36A),
 C35A(H35A), C34A(H34A)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C99(H99A,H99B,H99C), C71(H71A,H71B,
 H71C), C24(H24A,H24B,H24C), C101(H10A,H10B,H10C), C47(H47A,H47B,H47C),
 C107(H10D,H10E,H10F), C100(H10G,H10H,H10I), C49(H49A,H49B,H49C), C73(H73A,H73B,
 H73C), C72(H72A,H72B,H72C), C109(H10J,H10K,H10L), C48(H48A,H48B,H48C),
 C75(H75A,H75B,H75C), C108(H10M,H10N,H10O), C126(H12A,H12B,H12C), C77(H77A,H77B,
 H77C), C123(H12D,H12E,H12F), C125(H12G,H12H,H12I), C128(H12J,H12K,H12L),
 C130(H13A,H13B,H13C), C124(H12M,H12N,H12O), C76(H76A,H76B,H76C), C129(H12P,
 H12Q,H12R), C131(H13D,H13E,H13F), C127(H12S,H12T,H12U), C115(H11A,H11B,H11C),
 C117(H11D,H11E,H11F), C116(H11G,H11H,H11I), C77A(H77D,H77E,H77F), C76A(H76D,
 H76E,H76F), C75A(H75D,H75E,H75F), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C54 C 0.3131(3) 0.5430(3) 0.71628(19) 0.0411(10) Uani 1 1 d . . . . .
C55 C 0.3543(3) 0.4715(3) 0.7506(2) 0.0426(10) Uani 1 1 d . . . . .
C11 C 0.2976(3) 1.0679(3) 0.31701(19) 0.0432(10) Uani 1 1 d . . . . .
H11 H 0.341684 1.090103 0.331620 0.052 Uiso 1 1 calc R U . . .
C56 C 0.4505(3) 0.4369(3) 0.7275(2) 0.0463(11) Uani 1 1 d . . . . .
C5 C 0.1153(3) 0.8559(3) 0.3479(2) 0.0483(11) Uani 1 1 d . . . . .
H5 H 0.087645 0.816233 0.376930 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2588(3) 1.0049(3) 0.35218(19) 0.0428(10) Uani 1 1 d . . . . .
C4 C 0.1720(3) 0.8988(3) 0.36511(19) 0.0411(10) Uani 1 1 d . . . . .
C12 C 0.2724(3) 1.1007(3) 0.2583(2) 0.0465(11) Uani 1 1 d . . . . .
C8 C 0.1808(3) 0.9895(3) 0.2656(2) 0.0435(10) Uani 1 1 d . . . . .
C31 C 0.2620(3) 0.9600(3) 0.4150(2) 0.0476(11) Uani 1 1 d D . . . .
C53 C 0.3605(3) 0.5921(3) 0.6673(2) 0.0458(11) Uani 1 1 d . . . . .
C9 C 0.2027(3) 0.9656(3) 0.32453(19) 0.0409(10) Uani 1 1 d . . . . .
C52 C 0.2908(3) 0.6629(3) 0.64534(19) 0.0473(11) Uani 1 1 d . . . . .
C13 C 0.2048(3) 1.0707(3) 0.2366(2) 0.0463(11) Uani 1 1 d . . . . .
C81 C 0.1632(3) 0.5427(3) 0.7717(2) 0.0498(11) Uani 1 1 d . . . . .
H81 H 0.098850 0.562927 0.777073 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3134(3) 1.1691(3) 0.2218(2) 0.0450(10) Uani 1 1 d . . . . .
C78 C 0.4524(3) 0.5693(3) 0.6554(2) 0.0499(11) Uani 1 1 d . . . . .
H78 H 0.485783 0.605062 0.626788 0.060 Uiso 1 1 calc R U . . .
C79 C 0.2966(3) 0.4432(3) 0.8065(2) 0.0457(11) Uani 1 1 d . . . . .
C51 C 0.3021(3) 0.7284(3) 0.5979(2) 0.0500(11) Uani 1 1 d . . . . .
H51 H 0.361599 0.731647 0.576590 0.060 Uiso 1 1 calc R U . . .
C80 C 0.2018(3) 0.4724(3) 0.8121(2) 0.0448(10) Uani 1 1 d . . . . .
C50 C 0.2274(3) 0.7883(3) 0.5819(2) 0.0526(12) Uani 1 1 d . . . . .
C3 C 0.2092(3) 0.8970(3) 0.4225(2) 0.0466(11) Uani 1 1 d . . . . .
C89 C 0.1383(3) 0.7838(3) 0.6147(2) 0.0496(11) Uani 1 1 d . . . . .
C14 C 0.1535(3) 1.1312(3) 0.1934(2) 0.0486(11) Uani 1 1 d . . . . .
C91 C 0.1803(3) 0.3673(3) 0.9050(2) 0.0518(12) Uani 1 1 d . . . . .
C90 C 0.1420(3) 0.4309(3) 0.8618(2) 0.0463(11) Uani 1 1 d . . . . .
C83 C 0.2044(3) 0.6561(3) 0.6787(2) 0.0466(11) Uani 1 1 d . . . . .
C82 C 0.2177(3) 0.5811(3) 0.7255(2) 0.0450(11) Uani 1 1 d . . . . .
C104 C -0.0104(3) 0.4094(3) 0.9085(2) 0.0548(12) Uani 1 1 d . . . . .
C15 C 0.1871(3) 1.2036(3) 0.1626(2) 0.0521(12) Uani 1 1 d . . . . .
C20 C 0.3959(3) 1.1850(3) 0.2319(2) 0.0494(11) Uani 1 1 d . . . . .
H20 H 0.422955 1.151719 0.264870 0.059 Uiso 1 1 calc R U . . .
C94 C 0.4223(3) 0.3930(3) 0.8684(2) 0.0511(11) Uani 1 1 d . . . . .
H94 H 0.458052 0.425538 0.838749 0.061 Uiso 1 1 calc R U . . .
C57 C 0.4994(3) 0.4923(3) 0.6853(2) 0.0482(11) Uani 1 1 d . . . . .
C65 C 0.4980(3) 0.3448(3) 0.7365(2) 0.0537(12) Uani 1 1 d . . . . .
C19 C 0.4394(3) 1.2460(3) 0.1967(2) 0.0505(11) Uani 1 1 d . . . . .
C105 C 0.0470(3) 0.4509(3) 0.8656(2) 0.0539(12) Uani 1 1 d . . . . .
H105 H 0.021015 0.495305 0.837269 0.065 Uiso 1 1 calc R U . . .
C64 C 0.5933(3) 0.3197(3) 0.7205(2) 0.0559(12) Uani 1 1 d . . . . .
C16 C 0.2733(3) 1.2180(3) 0.1727(2) 0.0505(11) Uani 1 1 d . . . . .
C6 C 0.0966(3) 0.8699(3) 0.2861(2) 0.0514(12) Uani 1 1 d . . . . .
C84 C 0.1255(3) 0.7167(3) 0.6637(2) 0.0505(11) Uani 1 1 d . . . . .
C1 C 0.2381(3) 0.8512(3) 0.5259(2) 0.0567(13) Uani 1 1 d D . . . .
C93 C 0.3332(3) 0.3948(3) 0.8600(2) 0.0501(11) Uani 1 1 d . . . . .
C18 C 0.3972(4) 1.2937(4) 0.1492(2) 0.0631(14) Uani 1 1 d . . . . .
H18 H 0.424772 1.337290 0.124590 0.076 Uiso 1 1 calc R U . . .
C28 C 0.0126(3) 1.1830(3) 0.1510(2) 0.0586(13) Uani 1 1 d . . . . .
C2 C 0.1971(3) 0.8429(3) 0.4773(2) 0.0485(11) Uani 1 1 d . . . . .
H2 H 0.160767 0.800628 0.480840 0.058 Uiso 1 1 calc R U . . .
C86 C -0.0373(3) 0.7731(3) 0.6786(2) 0.0608(13) Uani 1 1 d . . . . .
H86 H -0.096893 0.769407 0.699581 0.073 Uiso 1 1 calc R U . . .
C66 C 0.4491(3) 0.2775(3) 0.7562(2) 0.0558(12) Uani 1 1 d . . . . .
H66 H 0.384437 0.293889 0.766319 0.067 Uiso 1 1 calc R U . . .
C30 C -0.0839(4) 1.1727(4) 0.1472(2) 0.0650(14) Uani 1 1 d D . . . .
C92 C 0.2762(3) 0.3533(3) 0.9070(2) 0.0545(12) Uani 1 1 d . . . . .
C22 C 0.5319(3) 1.2575(3) 0.2065(2) 0.0543(12) Uani 1 1 d . . . . .
C7 C 0.1358(3) 0.9303(3) 0.2433(2) 0.0474(11) Uani 1 1 d . . . . .
C58 C 0.5986(3) 0.4712(3) 0.6766(2) 0.0525(12) Uani 1 1 d . . . . .
C95 C 0.4603(3) 0.3470(4) 0.9170(2) 0.0595(13) Uani 1 1 d . . . . .
C39 C 0.1989(4) 0.9600(3) 0.1309(2) 0.0571(12) Uani 1 1 d . . . . .
H39 H 0.243557 0.983627 0.143587 0.069 Uiso 1 1 calc R U . . .
C43 C 0.0769(4) 0.8806(4) 0.1588(2) 0.0615(13) Uani 1 1 d . . . . .
C88 C 0.0592(4) 0.8464(3) 0.6022(2) 0.0591(13) Uani 1 1 d . . . . .
H88 H 0.066124 0.893722 0.571979 0.071 Uiso 1 1 calc R U . . .
C59 C 0.6490(3) 0.5360(4) 0.6554(2) 0.0596(13) Uani 1 1 d . . . . .
H59 H 0.617466 0.592386 0.641645 0.072 Uiso 1 1 calc R U . . .
C103 C 0.0287(3) 0.3445(3) 0.9500(2) 0.0598(13) Uani 1 1 d . . . . .
H103 H -0.008956 0.314172 0.979926 0.072 Uiso 1 1 calc R U . . .
C63 C 0.6449(3) 0.3884(3) 0.6975(2) 0.0559(12) Uani 1 1 d . . . . .
C62 C 0.7400(3) 0.3728(4) 0.6940(2) 0.0626(13) Uani 1 1 d . . . . .
H62 H 0.772541 0.316004 0.706158 0.075 Uiso 1 1 calc R U . . .
C29 C 0.0649(3) 1.1250(3) 0.1877(2) 0.0546(12) Uani 1 1 d . . . . .
H29 H 0.040623 1.078193 0.210559 0.066 Uiso 1 1 calc R U . . .
C32 C 0.307(2) 0.9692(18) 0.4624(8) 0.058(3) Uani 0.573(12) 1 d D U P A 2
C96 C 0.4056(4) 0.2976(4) 0.9598(2) 0.0702(16) Uani 1 1 d . . . . .
H96 H 0.431045 0.260123 0.991867 0.084 Uiso 1 1 calc R U . . .
C85 C 0.0358(3) 0.7134(3) 0.6937(2) 0.0572(12) Uani 1 1 d . . . . .
H85 H 0.026806 0.668186 0.725294 0.069 Uiso 1 1 calc R U . . .
C38 C 0.1362(3) 0.9248(3) 0.1768(2) 0.0540(12) Uani 1 1 d . . . . .
C102 C 0.1215(3) 0.3244(4) 0.9476(2) 0.0632(14) Uani 1 1 d . . . . .
H102 H 0.146747 0.279570 0.975958 0.076 Uiso 1 1 calc R U . . .
C45 C 0.0366(4) 0.8215(4) 0.2662(2) 0.0637(14) Uani 1 1 d D . . . .
C17 C 0.3178(4) 1.2807(4) 0.1363(2) 0.0657(14) Uani 1 1 d . . . . .
H17 H 0.292398 1.314108 0.102749 0.079 Uiso 1 1 calc R U . . .
C68 C 0.5866(4) 0.1671(4) 0.7469(3) 0.0703(15) Uani 1 1 d . . . . .
H68 H 0.618015 0.107479 0.751828 0.084 Uiso 1 1 calc R U . . .
C87 C -0.0258(4) 0.8408(4) 0.6318(2) 0.0635(14) Uani 1 1 d . . . . .
H87 H -0.077439 0.882294 0.621044 0.076 Uiso 1 1 calc R U . . .
C23 C 0.5499(4) 1.2257(4) 0.2726(3) 0.0694(15) Uani 1 1 d . . . . .
H23A H 0.607329 1.238698 0.277800 0.104 Uiso 1 1 calc R U . . .
H23B H 0.553966 1.162071 0.279015 0.104 Uiso 1 1 calc R U . . .
H23C H 0.499800 1.256131 0.303109 0.104 Uiso 1 1 calc R U . . .
C26 C 0.1320(4) 1.2626(4) 0.1250(3) 0.0676(15) Uani 1 1 d . . . . .
H26 H 0.153828 1.311348 0.103245 0.081 Uiso 1 1 calc R U . . .
C33 C 0.3003(11) 0.9092(9) 0.5181(5) 0.058(3) Uani 0.573(12) 1 d D U P A 2
C97 C 0.3171(4) 0.3036(4) 0.9552(2) 0.0653(14) Uani 1 1 d . . . . .
H97 H 0.281266 0.272687 0.986129 0.078 Uiso 1 1 calc R U . . .
C27 C 0.0490(4) 1.2523(4) 0.1187(2) 0.0684(15) Uani 1 1 d . . . . .
H27 H 0.015090 1.292764 0.091881 0.082 Uiso 1 1 calc R U . . .
C69 C 0.6354(3) 0.2307(4) 0.7257(3) 0.0651(14) Uani 1 1 d . . . . .
H69 H 0.699800 0.213473 0.714208 0.078 Uiso 1 1 calc R U . . .
C106 C -0.1141(3) 0.4333(4) 0.9127(3) 0.0741(17) Uani 1 1 d D . . . .
C44 C 0.0220(4) 0.8330(4) 0.2048(2) 0.0628(14) Uani 1 1 d D . . . .
C98 C 0.5578(3) 0.3440(4) 0.9236(2) 0.0648(14) Uani 1 1 d . . . . .
C40 C 0.1978(4) 0.9614(4) 0.0670(2) 0.0674(15) Uani 1 1 d . . . . .
C60 C 0.7413(3) 0.5226(4) 0.6534(3) 0.0644(14) Uani 1 1 d . . . . .
C67 C 0.4910(4) 0.1889(3) 0.7613(3) 0.0623(13) Uani 1 1 d . . . . .
C46 C 0.2605(5) 1.0031(4) 0.0176(2) 0.0769(17) Uani 1 1 d . . . . .
C70 C 0.4377(4) 0.1164(4) 0.7820(3) 0.0699(15) Uani 1 1 d . . . . .
C41 C 0.1329(4) 0.9223(4) 0.0507(3) 0.0789(17) Uani 1 1 d . . . . .
H41 H 0.128468 0.923596 0.008138 0.095 Uiso 1 1 calc R U . . .
C61 C 0.7862(4) 0.4380(4) 0.6735(3) 0.0708(15) Uani 1 1 d . . . . .
H61 H 0.850042 0.425999 0.672789 0.085 Uiso 1 1 calc R U . . .
C121 C -0.045(3) 0.793(3) 0.1899(6) 0.079(3) Uani 0.675(10) 1 d D U P B 1
H121 H -0.063099 0.807076 0.150440 0.095 Uiso 0.675(10) 1 calc R U P B 1
C25 C 0.5395(4) 1.3538(4) 0.1935(3) 0.0764(17) Uani 1 1 d . . . . .
H25A H 0.489042 1.391086 0.219959 0.115 Uiso 1 1 calc R U . . .
H25B H 0.536619 1.371973 0.149714 0.115 Uiso 1 1 calc R U . . .
H25C H 0.597620 1.360069 0.202585 0.115 Uiso 1 1 calc R U . . .
C119 C -0.0665(7) 0.7194(7) 0.2929(4) 0.078(2) Uani 0.675(10) 1 d D U P B 1
C74 C 0.7931(4) 0.5955(4) 0.6387(3) 0.0822(18) Uani 1 1 d D . . . .
C42 C 0.0765(4) 0.8829(4) 0.0938(3) 0.0757(16) Uani 1 1 d . . . . .
H42 H 0.035164 0.855629 0.080373 0.091 Uiso 1 1 calc R U . . .
C118 C -0.0058(8) 0.7615(8) 0.3079(5) 0.074(3) Uani 0.675(10) 1 d D U P B 1
H118 H 0.008634 0.749961 0.348478 0.089 Uiso 0.675(10) 1 calc R U P B 1
C37 C 0.3666(8) 1.0286(7) 0.4579(5) 0.063(3) Uani 0.573(12) 1 d D U P A 2
H37 H 0.377434 1.063845 0.420295 0.075 Uiso 0.573(12) 1 calc R U P A 2
C99 C 0.5637(4) 0.3526(5) 0.9912(3) 0.092(2) Uani 1 1 d . . . . .
H99A H 0.626512 0.353433 0.994024 0.139 Uiso 1 1 calc R U . . .
H99B H 0.545761 0.302414 1.017180 0.139 Uiso 1 1 calc R U . . .
H99C H 0.522778 0.407395 1.005779 0.139 Uiso 1 1 calc R U . . .
C71 C 0.4480(4) 0.0616(4) 0.7260(3) 0.0888(19) Uani 1 1 d . . . . .
H71A H 0.418593 0.098525 0.693526 0.133 Uiso 1 1 calc R U . . .
H71B H 0.419149 0.011532 0.739201 0.133 Uiso 1 1 calc R U . . .
H71C H 0.512933 0.040043 0.709633 0.133 Uiso 1 1 calc R U . . .
C24 C 0.6045(4) 1.2004(4) 0.1607(3) 0.0793(17) Uani 1 1 d . . . . .
H24A H 0.664812 1.209195 0.163200 0.119 Uiso 1 1 calc R U . . .
H24B H 0.592400 1.217176 0.118359 0.119 Uiso 1 1 calc R U . . .
H24C H 0.602743 1.138327 0.171148 0.119 Uiso 1 1 calc R U . . .
C34 C 0.3475(8) 0.9183(7) 0.5662(5) 0.059(3) Uani 0.573(12) 1 d D U P A 2
H34 H 0.343200 0.880596 0.603065 0.071 Uiso 0.573(12) 1 calc R U P A 2
C101 C 0.5952(4) 0.4182(5) 0.8829(3) 0.093(2) Uani 1 1 d . . . . .
H10A H 0.558036 0.475354 0.895953 0.139 Uiso 1 1 calc R U . . .
H10B H 0.593077 0.412798 0.839228 0.139 Uiso 1 1 calc R U . . .
H10C H 0.658464 0.413721 0.887454 0.139 Uiso 1 1 calc R U . . .
C47 C 0.3079(5) 0.9377(5) -0.0327(3) 0.092(2) Uani 1 1 d . . . . .
H47A H 0.339960 0.883075 -0.013258 0.138 Uiso 1 1 calc R U . . .
H47B H 0.351844 0.963746 -0.063248 0.138 Uiso 1 1 calc R U . . .
H47C H 0.262141 0.924881 -0.053623 0.138 Uiso 1 1 calc R U . . .
C107 C -0.1422(4) 0.4839(5) 0.8545(4) 0.086(2) Uani 0.895(7) 1 d D U P C 1
H10D H -0.118653 0.446760 0.819180 0.129 Uiso 0.895(7) 1 calc R U P C 1
H10E H -0.117292 0.536947 0.846402 0.129 Uiso 0.895(7) 1 calc R U P C 1
H10F H -0.208901 0.500644 0.860133 0.129 Uiso 0.895(7) 1 calc R U P C 1
C100 C 0.6172(4) 0.2567(5) 0.9017(4) 0.101(2) Uani 1 1 d . . . . .
H10G H 0.680222 0.253214 0.906349 0.151 Uiso 1 1 calc R U . . .
H10H H 0.615101 0.252675 0.857866 0.151 Uiso 1 1 calc R U . . .
H10I H 0.594580 0.208137 0.926739 0.151 Uiso 1 1 calc R U . . .
C49 C 0.3343(5) 1.0318(5) 0.0427(3) 0.103(2) Uani 1 1 d . . . . .
H49A H 0.305670 1.076755 0.072447 0.155 Uiso 1 1 calc R U . . .
H49B H 0.374298 1.056102 0.008181 0.155 Uiso 1 1 calc R U . . .
H49C H 0.370175 0.980808 0.063473 0.155 Uiso 1 1 calc R U . . .
C73 C 0.3374(4) 0.1535(4) 0.8054(3) 0.090(2) Uani 1 1 d . . . . .
H73A H 0.330812 0.189461 0.840420 0.136 Uiso 1 1 calc R U . . .
H73B H 0.306220 0.104943 0.819030 0.136 Uiso 1 1 calc R U . . .
H73C H 0.310195 0.189911 0.771813 0.136 Uiso 1 1 calc R U . . .
C120 C -0.0838(8) 0.7353(8) 0.2322(4) 0.079(3) Uani 0.675(10) 1 d D U P B 1
H120 H -0.123577 0.705154 0.219716 0.095 Uiso 0.675(10) 1 calc R U P B 1
C72 C 0.4793(5) 0.0567(4) 0.8335(3) 0.096(2) Uani 1 1 d . . . . .
H72A H 0.544450 0.033956 0.818648 0.145 Uiso 1 1 calc R U . . .
H72B H 0.448727 0.007441 0.844868 0.145 Uiso 1 1 calc R U . . .
H72C H 0.471334 0.090442 0.869891 0.145 Uiso 1 1 calc R U . . .
C109 C -0.1508(5) 0.3496(6) 0.9242(5) 0.106(3) Uani 0.895(7) 1 d D U P C 1
H10J H -0.216331 0.364485 0.923275 0.159 Uiso 0.895(7) 1 calc R U P C 1
H10K H -0.140557 0.321202 0.964965 0.159 Uiso 0.895(7) 1 calc R U P C 1
H10L H -0.119193 0.309287 0.891778 0.159 Uiso 0.895(7) 1 calc R U P C 1
C48 C 0.2034(6) 1.0825(5) -0.0129(3) 0.110(2) Uani 1 1 d . . . . .
H48A H 0.157440 1.063932 -0.030423 0.164 Uiso 1 1 calc R U . . .
H48B H 0.242882 1.109683 -0.046204 0.164 Uiso 1 1 calc R U . . .
H48C H 0.173093 1.125324 0.018141 0.164 Uiso 1 1 calc R U . . .
C75 C 0.8767(5) 0.5734(6) 0.5905(4) 0.091(3) Uani 0.794(8) 1 d D U P D 1
H75A H 0.916382 0.518837 0.604070 0.136 Uiso 0.794(8) 1 calc R U P D 1
H75B H 0.909231 0.621367 0.584369 0.136 Uiso 0.794(8) 1 calc R U P D 1
H75C H 0.859370 0.565501 0.551210 0.136 Uiso 0.794(8) 1 calc R U P D 1
C36 C 0.4081(9) 1.0360(8) 0.5055(5) 0.065(3) Uani 0.573(12) 1 d D U P A 2
H36 H 0.443544 1.079088 0.502102 0.078 Uiso 0.573(12) 1 calc R U P A 2
C35 C 0.3988(9) 0.9804(8) 0.5598(5) 0.062(2) Uani 0.573(12) 1 d D U P A 2
H35 H 0.428664 0.985848 0.592683 0.075 Uiso 0.573(12) 1 calc R U P A 2
C122 C -0.1093(8) 0.6530(8) 0.3377(5) 0.085(3) Uani 0.675(10) 1 d D U P B 1
C108 C -0.1556(5) 0.4913(6) 0.9681(4) 0.114(3) Uani 0.895(7) 1 d D U P C 1
H10M H -0.133443 0.545967 0.960469 0.171 Uiso 0.895(7) 1 calc R U P C 1
H10N H -0.137575 0.459544 1.006165 0.171 Uiso 0.895(7) 1 calc R U P C 1
H10O H -0.222273 0.505338 0.972752 0.171 Uiso 0.895(7) 1 calc R U P C 1
C126 C -0.1181(9) 1.1152(10) 0.1998(6) 0.083(3) Uani 0.547(8) 1 d D U P E 1
H12A H -0.077245 1.056648 0.198744 0.125 Uiso 0.547(8) 1 calc R U P E 1
H12B H -0.179473 1.110119 0.196532 0.125 Uiso 0.547(8) 1 calc R U P E 1
H12C H -0.120287 1.140512 0.239003 0.125 Uiso 0.547(8) 1 calc R U P E 1
C77 C 0.7337(6) 0.6838(6) 0.6187(6) 0.104(3) Uani 0.794(8) 1 d D U P D 1
H77A H 0.719012 0.679890 0.577877 0.157 Uiso 0.794(8) 1 calc R U P D 1
H77B H 0.767026 0.730585 0.616358 0.157 Uiso 0.794(8) 1 calc R U P D 1
H77C H 0.677207 0.697062 0.649262 0.157 Uiso 0.794(8) 1 calc R U P D 1
C123 C -0.0908(8) 0.6496(8) 0.4027(4) 0.094(3) Uani 0.675(10) 1 d D U P B 1
H12D H -0.024989 0.631649 0.402185 0.141 Uiso 0.675(10) 1 calc R U P B 1
H12E H -0.121361 0.606958 0.429327 0.141 Uiso 0.675(10) 1 calc R U P B 1
H12F H -0.114170 0.707970 0.419084 0.141 Uiso 0.675(10) 1 calc R U P B 1
C125 C -0.2113(8) 0.6707(10) 0.3386(6) 0.111(4) Uani 0.675(10) 1 d D U P B 1
H12G H -0.239806 0.730338 0.351578 0.166 Uiso 0.675(10) 1 calc R U P B 1
H12H H -0.237560 0.627816 0.367947 0.166 Uiso 0.675(10) 1 calc R U P B 1
H12I H -0.222278 0.665543 0.296904 0.166 Uiso 0.675(10) 1 calc R U P B 1
C128 C -0.1475(7) 1.2683(7) 0.1506(7) 0.087(3) Uani 0.547(8) 1 d D U P E 1
H12J H -0.149789 1.291020 0.190801 0.130 Uiso 0.547(8) 1 calc R U P E 1
H12K H -0.209165 1.265714 0.146151 0.130 Uiso 0.547(8) 1 calc R U P E 1
H12L H -0.123020 1.307306 0.117009 0.130 Uiso 0.547(8) 1 calc R U P E 1
C130 C -0.0738(9) 1.1405(10) 0.0838(6) 0.095(4) Uani 0.547(8) 1 d D U P E 1
H13A H -0.046561 1.180496 0.052398 0.142 Uiso 0.547(8) 1 calc R U P E 1
H13B H -0.133931 1.138566 0.075809 0.142 Uiso 0.547(8) 1 calc R U P E 1
H13C H -0.034371 1.081262 0.081962 0.142 Uiso 0.547(8) 1 calc R U P E 1
C124 C -0.0678(10) 0.5602(8) 0.3118(6) 0.111(4) Uani 0.675(10) 1 d D U P B 1
H12M H -0.080651 0.560708 0.269856 0.166 Uiso 0.675(10) 1 calc R U P B 1
H12N H -0.095058 0.515931 0.339066 0.166 Uiso 0.675(10) 1 calc R U P B 1
H12O H -0.001676 0.545724 0.310363 0.166 Uiso 0.675(10) 1 calc R U P B 1
C76 C 0.8202(7) 0.6110(7) 0.7009(5) 0.115(3) Uani 0.794(8) 1 d D U P D 1
H76A H 0.765146 0.625803 0.732459 0.173 Uiso 0.794(8) 1 calc R U P D 1
H76B H 0.851989 0.659631 0.693929 0.173 Uiso 0.794(8) 1 calc R U P D 1
H76C H 0.860549 0.557382 0.715222 0.173 Uiso 0.794(8) 1 calc R U P D 1
C129 C -0.1301(10) 1.2297(11) 0.0969(7) 0.088(4) Uani 0.453(8) 1 d D U P E 2
H12P H -0.141431 1.291841 0.105462 0.131 Uiso 0.453(8) 1 calc R U P E 2
H12Q H -0.188135 1.213973 0.096586 0.131 Uiso 0.453(8) 1 calc R U P E 2
H12R H -0.090420 1.220015 0.056376 0.131 Uiso 0.453(8) 1 calc R U P E 2
C131 C -0.0794(9) 1.0755(9) 0.1290(8) 0.089(4) Uani 0.453(8) 1 d D U P E 2
H13D H -0.030931 1.060816 0.092892 0.134 Uiso 0.453(8) 1 calc R U P E 2
H13E H -0.137970 1.072825 0.118701 0.134 Uiso 0.453(8) 1 calc R U P E 2
H13F H -0.066409 1.033223 0.164129 0.134 Uiso 0.453(8) 1 calc R U P E 2
C127 C -0.1457(9) 1.1775(13) 0.2100(6) 0.081(4) Uani 0.453(8) 1 d D U P E 2
H12S H -0.112153 1.143428 0.241526 0.121 Uiso 0.453(8) 1 calc R U P E 2
H12T H -0.198516 1.153273 0.208574 0.121 Uiso 0.453(8) 1 calc R U P E 2
H12U H -0.166482 1.239103 0.220547 0.121 Uiso 0.453(8) 1 calc R U P E 2
C115 C -0.2478(13) 0.720(2) 0.3340(12) 0.129(7) Uani 0.325(10) 1 d D U P B 2
H11A H -0.281998 0.679900 0.359795 0.193 Uiso 0.325(10) 1 calc R U P B 2
H11B H -0.244529 0.712380 0.290004 0.193 Uiso 0.325(10) 1 calc R U P B 2
H11C H -0.278666 0.781236 0.342922 0.193 Uiso 0.325(10) 1 calc R U P B 2
C114 C -0.1522(13) 0.7016(15) 0.3485(8) 0.085(3) Uani 0.325(10) 1 d D U P B 2
C117 C -0.1588(18) 0.7256(18) 0.4132(8) 0.117(6) Uani 0.325(10) 1 d D U P B 2
H11D H -0.192783 0.786687 0.417615 0.176 Uiso 0.325(10) 1 calc R U P B 2
H11E H -0.097390 0.719550 0.422063 0.176 Uiso 0.325(10) 1 calc R U P B 2
H11F H -0.190604 0.686407 0.442521 0.176 Uiso 0.325(10) 1 calc R U P B 2
C116 C -0.1136(19) 0.6010(14) 0.3443(13) 0.118(5) Uani 0.325(10) 1 d D U P B 2
H11G H -0.137020 0.569776 0.382917 0.177 Uiso 0.325(10) 1 calc R U P B 2
H11H H -0.046874 0.588549 0.338015 0.177 Uiso 0.325(10) 1 calc R U P B 2
H11I H -0.132595 0.581107 0.309215 0.177 Uiso 0.325(10) 1 calc R U P B 2
C112 C -0.1027(16) 0.7575(19) 0.2377(8) 0.080(3) Uani 0.325(10) 1 d D U P B 2
H112 H -0.153892 0.741413 0.227659 0.096 Uiso 0.325(10) 1 calc R U P B 2
C111 C -0.0908(13) 0.7482(15) 0.2996(8) 0.080(3) Uani 0.325(10) 1 d D U P B 2
C110 C -0.0245(17) 0.784(2) 0.3128(9) 0.077(4) Uani 0.325(10) 1 d D U P B 2
H110 H -0.018991 0.784417 0.355092 0.092 Uiso 0.325(10) 1 calc R U P B 2
C113 C -0.043(6) 0.789(7) 0.1907(12) 0.079(4) Uani 0.325(10) 1 d D U P B 2
H113 H -0.044060 0.782186 0.148562 0.095 Uiso 0.325(10) 1 calc R U P B 2
C37A C 0.3361(11) 1.0497(9) 0.4695(6) 0.062(3) Uani 0.427(12) 1 d D U P A 1
H37A H 0.342112 1.089684 0.433937 0.074 Uiso 0.427(12) 1 calc R U P A 1
C36A C 0.3637(12) 1.0655(10) 0.5215(6) 0.064(3) Uani 0.427(12) 1 d D U P A 1
H36A H 0.390668 1.114376 0.520954 0.077 Uiso 0.427(12) 1 calc R U P A 1
C35A C 0.3526(12) 1.0102(10) 0.5760(6) 0.066(3) Uani 0.427(12) 1 d D U P A 1
H35A H 0.374614 1.020261 0.611414 0.080 Uiso 0.427(12) 1 calc R U P A 1
C34A C 0.3106(12) 0.9427(9) 0.5782(6) 0.064(3) Uani 0.427(12) 1 d D U P A 1
H34A H 0.300537 0.908005 0.616121 0.077 Uiso 0.427(12) 1 calc R U P A 1
C33A C 0.2811(16) 0.9224(12) 0.5245(6) 0.059(3) Uani 0.427(12) 1 d D U P A 1
C32A C 0.298(3) 0.975(3) 0.4660(10) 0.059(3) Uani 0.427(12) 1 d D U P A 1
C77A C 0.781(2) 0.626(2) 0.5704(11) 0.104(7) Uani 0.206(8) 1 d D U P D 2
H77D H 0.795968 0.574263 0.545638 0.156 Uiso 0.206(8) 1 calc R U P D 2
H77E H 0.820998 0.665775 0.552745 0.156 Uiso 0.206(8) 1 calc R U P D 2
H77F H 0.717154 0.656394 0.569882 0.156 Uiso 0.206(8) 1 calc R U P D 2
C76A C 0.747(2) 0.6819(18) 0.670(2) 0.101(7) Uani 0.206(8) 1 d D U P D 2
H76D H 0.688988 0.706874 0.655192 0.152 Uiso 0.206(8) 1 calc R U P D 2
H76E H 0.786850 0.723758 0.658384 0.152 Uiso 0.206(8) 1 calc R U P D 2
H76F H 0.735317 0.670306 0.714813 0.152 Uiso 0.206(8) 1 calc R U P D 2
C75A C 0.8926(15) 0.562(3) 0.644(2) 0.114(7) Uani 0.206(8) 1 d D U P D 2
H75D H 0.897731 0.546780 0.687786 0.172 Uiso 0.206(8) 1 calc R U P D 2
H75E H 0.926487 0.607387 0.627116 0.172 Uiso 0.206(8) 1 calc R U P D 2
H75F H 0.917934 0.509133 0.620456 0.172 Uiso 0.206(8) 1 calc R U P D 2
C132 C -0.140(4) 0.5320(16) 0.901(4) 0.107(9) Uani 0.105(7) 1 d D U P C 2
H13G H -0.129425 0.560352 0.935545 0.161 Uiso 0.105(7) 1 calc R U P C 2
H13H H -0.103668 0.550027 0.862167 0.161 Uiso 0.105(7) 1 calc R U P C 2
H13I H -0.205164 0.549703 0.897980 0.161 Uiso 0.105(7) 1 calc R U P C 2
C1A C -0.132(4) 0.392(4) 0.858(2) 0.097(8) Uani 0.105(7) 1 d D U P C 2
H1AA H -0.193181 0.421272 0.849242 0.146 Uiso 0.105(7) 1 calc R U P C 2
H1AB H -0.129420 0.329415 0.868116 0.146 Uiso 0.105(7) 1 calc R U P C 2
H1AC H -0.086412 0.400349 0.821125 0.146 Uiso 0.105(7) 1 calc R U P C 2
C1B C -0.163(4) 0.386(5) 0.970(3) 0.104(9) Uani 0.105(7) 1 d D U P C 2
H1BA H -0.137622 0.322726 0.970350 0.156 Uiso 0.105(7) 1 calc R U P C 2
H1BB H -0.155026 0.408561 1.008176 0.156 Uiso 0.105(7) 1 calc R U P C 2
H1BC H -0.228551 0.397746 0.968756 0.156 Uiso 0.105(7) 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
C54 C55 1.375(6) . ?
C54 C53 1.432(6) . ?
C54 C82 1.426(6) . ?
C55 C56 1.454(6) . ?
C55 C79 1.458(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.361(6) . ?
C11 C12 1.426(6) . ?
C56 C57 1.425(6) . ?
C56 C65 1.466(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.348(6) . ?
C5 C6 1.426(6) . ?
C10 C31 1.484(6) . ?
C10 C9 1.425(6) . ?
C4 C9 1.404(6) . ?
C4 C3 1.479(6) . ?
C12 C13 1.415(6) . ?
C12 C21 1.454(6) . ?
C8 C9 1.393(6) . ?
C8 C13 1.452(6) . ?
C8 C7 1.454(6) . ?
C31 C3 1.395(6) . ?
C31 C32 1.394(10) . ?
C31 C32A 1.414(11) . ?
C53 C52 1.461(6) . ?
C53 C78 1.348(6) . ?
C52 C51 1.395(6) . ?
C52 C83 1.403(6) . ?
C13 C14 1.471(6) . ?
C81 H81 0.9500 . ?
C81 C80 1.426(6) . ?
C81 C82 1.365(6) . ?
C21 C20 1.408(6) . ?
C21 C16 1.411(6) . ?
C78 H78 0.9500 . ?
C78 C57 1.417(6) . ?
C79 C80 1.402(6) . ?
C79 C93 1.461(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.376(7) . ?
C80 C90 1.478(6) . ?
C50 C89 1.428(7) . ?
C50 C1 1.497(6) . ?
C3 C2 1.401(6) . ?
C89 C84 1.438(6) . ?
C89 C88 1.420(7) . ?
C14 C15 1.407(6) . ?
C14 C29 1.415(6) . ?
C91 C90 1.406(6) . ?
C91 C92 1.443(6) . ?
C91 C102 1.398(6) . ?
C90 C105 1.403(6) . ?
C83 C82 1.477(6) . ?
C83 C84 1.421(6) . ?
C104 C105 1.376(6) . ?
C104 C103 1.395(7) . ?
C104 C106 1.532(7) . ?
C15 C16 1.455(6) . ?
C15 C26 1.410(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.376(6) . ?
C94 H94 0.9500 . ?
C94 C93 1.409(6) . ?
C94 C95 1.371(7) . ?
C57 C58 1.456(6) . ?
C65 C64 1.405(6) . ?
C65 C66 1.415(6) . ?
C19 C18 1.390(7) . ?
C19 C22 1.529(6) . ?
C105 H105 0.9500 . ?
C64 C63 1.471(7) . ?
C64 C69 1.394(7) . ?
C16 C17 1.414(6) . ?
C6 C7 1.411(6) . ?
C6 C45 1.475(6) . ?
C84 C85 1.413(7) . ?
C1 C2 1.375(6) . ?
C1 C33 1.441(9) . ?
C1 C33A 1.419(11) . ?
C93 C92 1.420(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.367(7) . ?
C28 C30 1.546(7) . ?
C28 C29 1.368(7) . ?
C28 C27 1.398(7) . ?
C2 H2 0.9500 . ?
C86 H86 0.9500 . ?
C86 C85 1.351(7) . ?
C86 C87 1.411(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(7) . ?
C30 C126 1.475(11) . ?
C30 C128 1.582(12) . ?
C30 C130 1.502(12) . ?
C30 C129 1.521(12) . ?
C30 C131 1.600(13) . ?
C30 C127 1.509(13) . ?
C92 C97 1.406(7) . ?
C22 C23 1.541(7) . ?
C22 C25 1.532(7) . ?
C22 C24 1.528(7) . ?
C7 C38 1.473(6) . ?
C58 C59 1.403(6) . ?
C58 C63 1.400(7) . ?
C95 C96 1.422(7) . ?
C95 C98 1.519(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.412(6) . ?
C39 C40 1.405(7) . ?
C43 C38 1.401(7) . ?
C43 C44 1.443(7) . ?
C43 C42 1.426(7) . ?
C88 H88 0.9500 . ?
C88 C87 1.355(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.373(7) . ?
C103 H103 0.9500 . ?
C103 C102 1.376(7) . ?
C63 C62 1.408(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.364(7) . ?
C29 H29 0.9500 . ?
C32 C33 1.459(10) . ?
C32 C37 1.438(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.362(7) . ?
C85 H85 0.9500 . ?
C102 H102 0.9500 . ?
C45 C44 1.398(7) . ?
C45 C118 1.418(9) . ?
C45 C110 1.420(14) . ?
C17 H17 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.370(7) . ?
C68 C67 1.404(7) . ?
C87 H87 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.354(7) . ?
C33 C34 1.431(10) . ?
C97 H97 0.9500 . ?
C27 H27 0.9500 . ?
C69 H69 0.9500 . ?
C106 C107 1.511(8) . ?
C106 C109 1.523(9) . ?
C106 C108 1.542(10) . ?
C106 C132 1.51(2) . ?
C106 C1A 1.53(2) . ?
C106 C1B 1.55(2) . ?
C44 C121 1.424(10) . ?
C44 C113 1.426(16) . ?
C98 C99 1.531(8) . ?
C98 C101 1.539(8) . ?
C98 C100 1.520(9) . ?
C40 C46 1.504(7) . ?
C40 C41 1.404(8) . ?
C60 C61 1.409(8) . ?
C60 C74 1.513(7) . ?
C67 C70 1.531(7) . ?
C46 C47 1.543(8) . ?
C46 C49 1.525(9) . ?
C46 C48 1.515(9) . ?
C70 C71 1.539(8) . ?
C70 C73 1.517(8) . ?
C70 C72 1.526(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.351(8) . ?
C61 H61 0.9500 . ?
C121 H121 0.9500 . ?
C121 C120 1.377(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C119 C118 1.368(9) . ?
C119 C120 1.395(10) . ?
C119 C122 1.524(10) . ?
C74 C75 1.490(9) . ?
C74 C77 1.536(11) . ?
C74 C76 1.565(11) . ?
C74 C77A 1.56(2) . ?
C74 C76A 1.53(2) . ?
C74 C75A 1.51(2) . ?
C42 H42 0.9500 . ?
C118 H118 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.357(10) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.369(10) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C120 H120 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.402(10) . ?
C35 H35 0.9500 . ?
C122 C123 1.505(12) . ?
C122 C125 1.519(15) . ?
C122 C124 1.563(18) . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C128 H12J 0.9800 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C124 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C115 C114 1.51(2) . ?
C114 C117 1.490(17) . ?
C114 C116 1.55(2) . ?
C114 C111 1.525(13) . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C112 H112 0.9500 . ?
C112 C111 1.397(14) . ?
C112 C113 1.38(2) . ?
C111 C110 1.366(13) . ?
C110 H110 0.9500 . ?
C113 H113 0.9500 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.361(12) . ?
C37A C32A 1.434(13) . ?
C36A H36A 0.9500 . ?
C36A C35A 1.405(12) . ?
C35A H35A 0.9500 . ?
C35A C34A 1.354(12) . ?
C34A H34A 0.9500 . ?
C34A C33A 1.437(12) . ?
C33A C32A 1.464(11) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 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
C55 C54 C53 124.7(4) . . ?
C55 C54 C82 125.2(4) . . ?
C82 C54 C53 110.0(4) . . ?
C54 C55 C56 115.4(4) . . ?
C54 C55 C79 115.6(4) . . ?
C56 C55 C79 129.0(4) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C55 C56 C65 124.6(4) . . ?
C57 C56 C55 118.0(4) . . ?
C57 C56 C65 116.6(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C11 C10 C31 136.1(4) . . ?
C11 C10 C9 117.4(4) . . ?
C9 C10 C31 106.5(3) . . ?
C5 C4 C9 119.2(4) . . ?
C5 C4 C3 134.3(4) . . ?
C9 C4 C3 106.4(4) . . ?
C11 C12 C21 119.6(4) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 C21 119.6(4) . . ?
C9 C8 C13 114.8(4) . . ?
C9 C8 C7 114.9(4) . . ?
C13 C8 C7 130.2(4) . . ?
C3 C31 C10 107.5(4) . . ?
C3 C31 C32A 119.1(6) . . ?
C32 C31 C10 132.5(5) . . ?
C32 C31 C3 119.9(5) . . ?
C32A C31 C10 133.0(6) . . ?
C54 C53 C52 106.0(4) . . ?
C78 C53 C54 118.1(4) . . ?
C78 C53 C52 135.7(4) . . ?
C4 C9 C10 110.6(4) . . ?
C8 C9 C10 125.2(4) . . ?
C8 C9 C4 124.3(4) . . ?
C51 C52 C53 128.3(4) . . ?
C51 C52 C83 122.0(4) . . ?
C83 C52 C53 109.7(4) . . ?
C12 C13 C8 118.1(4) . . ?
C12 C13 C14 117.1(4) . . ?
C8 C13 C14 124.1(4) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
C82 C81 C80 120.7(4) . . ?
C20 C21 C12 121.6(4) . . ?
C20 C21 C16 118.3(4) . . ?
C16 C21 C12 120.0(4) . . ?
C53 C78 H78 119.8 . . ?
C53 C78 C57 120.4(4) . . ?
C57 C78 H78 119.8 . . ?
C55 C79 C93 122.8(4) . . ?
C80 C79 C55 118.5(4) . . ?
C80 C79 C93 118.3(4) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.2(4) . . ?
C50 C51 H51 119.9 . . ?
C81 C80 C90 120.2(4) . . ?
C79 C80 C81 120.7(4) . . ?
C79 C80 C90 119.0(4) . . ?
C51 C50 C89 119.6(4) . . ?
C51 C50 C1 120.3(4) . . ?
C89 C50 C1 119.7(4) . . ?
C31 C3 C4 109.1(4) . . ?
C31 C3 C2 122.3(4) . . ?
C2 C3 C4 128.7(4) . . ?
C50 C89 C84 120.8(4) . . ?
C88 C89 C50 122.0(4) . . ?
C88 C89 C84 117.2(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 C29 118.2(4) . . ?
C29 C14 C13 121.2(4) . . ?
C90 C91 C92 119.6(4) . . ?
C102 C91 C90 117.7(4) . . ?
C102 C91 C92 122.6(4) . . ?
C91 C90 C80 120.0(4) . . ?
C105 C90 C80 121.5(4) . . ?
C105 C90 C91 118.5(4) . . ?
C52 C83 C82 107.5(4) . . ?
C52 C83 C84 119.6(4) . . ?
C84 C83 C82 132.9(4) . . ?
C54 C82 C83 106.7(4) . . ?
C81 C82 C54 117.1(4) . . ?
C81 C82 C83 136.2(4) . . ?
C105 C104 C103 117.8(4) . . ?
C105 C104 C106 122.4(4) . . ?
C103 C104 C106 119.8(4) . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 C26 117.4(4) . . ?
C26 C15 C16 122.5(4) . . ?
C21 C20 H20 118.2 . . ?
C19 C20 C21 123.7(4) . . ?
C19 C20 H20 118.2 . . ?
C93 C94 H94 118.2 . . ?
C95 C94 H94 118.2 . . ?
C95 C94 C93 123.6(4) . . ?
C56 C57 C58 118.6(4) . . ?
C78 C57 C56 120.7(4) . . ?
C78 C57 C58 120.6(4) . . ?
C64 C65 C56 120.6(4) . . ?
C64 C65 C66 117.9(4) . . ?
C66 C65 C56 121.2(4) . . ?
C20 C19 C18 116.3(4) . . ?
C20 C19 C22 122.2(4) . . ?
C18 C19 C22 121.4(4) . . ?
C90 C105 H105 118.4 . . ?
C104 C105 C90 123.2(4) . . ?
C104 C105 H105 118.4 . . ?
C65 C64 C63 118.6(5) . . ?
C69 C64 C65 118.9(4) . . ?
C69 C64 C63 122.5(4) . . ?
C21 C16 C15 118.9(4) . . ?
C21 C16 C17 118.3(4) . . ?
C17 C16 C15 122.8(4) . . ?
C5 C6 C45 120.5(4) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 C45 119.4(4) . . ?
C83 C84 C89 117.8(4) . . ?
C85 C84 C89 118.8(4) . . ?
C85 C84 C83 123.4(4) . . ?
C2 C1 C50 117.6(4) . . ?
C2 C1 C33 119.7(5) . . ?
C2 C1 C33A 120.1(6) . . ?
C33 C1 C50 122.0(5) . . ?
C33A C1 C50 122.0(5) . . ?
C94 C93 C79 121.5(4) . . ?
C94 C93 C92 118.6(4) . . ?
C92 C93 C79 119.7(4) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 C19 123.0(4) . . ?
C17 C18 H18 118.5 . . ?
C29 C28 C30 120.6(4) . . ?
C29 C28 C27 117.4(4) . . ?
C27 C28 C30 122.0(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2 120.1 . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.3(5) . . ?
C87 C86 H86 119.8 . . ?
C65 C66 H66 118.4 . . ?
C67 C66 C65 123.1(4) . . ?
C67 C66 H66 118.4 . . ?
C28 C30 C128 106.3(5) . . ?
C28 C30 C131 110.0(6) . . ?
C126 C30 C28 111.1(6) . . ?
C126 C30 C128 109.4(9) . . ?
C126 C30 C130 115.5(9) . . ?
C130 C30 C28 104.3(6) . . ?
C130 C30 C128 109.8(8) . . ?
C129 C30 C28 116.7(6) . . ?
C129 C30 C131 102.0(9) . . ?
C127 C30 C28 111.9(6) . . ?
C127 C30 C129 112.0(10) . . ?
C127 C30 C131 102.8(10) . . ?
C93 C92 C91 119.6(4) . . ?
C97 C92 C91 123.5(4) . . ?
C97 C92 C93 116.8(4) . . ?
C19 C22 C23 112.3(4) . . ?
C19 C22 C25 111.1(4) . . ?
C25 C22 C23 109.1(4) . . ?
C24 C22 C19 106.7(4) . . ?
C24 C22 C23 107.9(5) . . ?
C24 C22 C25 109.6(4) . . ?
C8 C7 C38 122.7(4) . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 C38 117.8(4) . . ?
C59 C58 C57 121.3(5) . . ?
C63 C58 C57 120.0(4) . . ?
C63 C58 C59 118.1(4) . . ?
C94 C95 C96 116.7(4) . . ?
C94 C95 C98 122.3(4) . . ?
C96 C95 C98 120.9(4) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C40 C39 C38 122.4(5) . . ?
C38 C43 C44 120.3(4) . . ?
C38 C43 C42 117.0(5) . . ?
C42 C43 C44 122.7(4) . . ?
C89 C88 H88 118.9 . . ?
C87 C88 C89 122.2(5) . . ?
C87 C88 H88 118.9 . . ?
C58 C59 H59 118.1 . . ?
C60 C59 C58 123.8(5) . . ?
C60 C59 H59 118.1 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 C104 120.1(4) . . ?
C102 C103 H103 120.0 . . ?
C58 C63 C64 119.1(4) . . ?
C58 C63 C62 118.8(4) . . ?
C62 C63 C64 122.1(5) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 C63 121.1(5) . . ?
C61 C62 H62 119.4 . . ?
C14 C29 H29 118.4 . . ?
C28 C29 C14 123.2(4) . . ?
C28 C29 H29 118.4 . . ?
C31 C32 C33 118.6(6) . . ?
C31 C32 C37 124.1(7) . . ?
C37 C32 C33 117.0(8) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 C95 120.6(5) . . ?
C97 C96 H96 119.7 . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.5(5) . . ?
C86 C85 H85 119.2 . . ?
C39 C38 C7 120.6(4) . . ?
C43 C38 C7 119.9(4) . . ?
C43 C38 C39 119.4(4) . . ?
C91 C102 H102 118.7 . . ?
C103 C102 C91 122.6(5) . . ?
C103 C102 H102 118.7 . . ?
C44 C45 C6 120.0(4) . . ?
C44 C45 C118 118.5(5) . . ?
C44 C45 C110 119.4(9) . . ?
C118 C45 C6 121.5(5) . . ?
C110 C45 C6 118.2(9) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C69 C68 H68 119.5 . . ?
C69 C68 C67 121.0(5) . . ?
C67 C68 H68 119.5 . . ?
C86 C87 H87 120.1 . . ?
C88 C87 C86 119.8(5) . . ?
C88 C87 H87 120.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C26 H26 118.7 . . ?
C27 C26 C15 122.5(5) . . ?
C27 C26 H26 118.7 . . ?
C1 C33 C32 119.0(7) . . ?
C34 C33 C1 122.3(7) . . ?
C34 C33 C32 118.2(6) . . ?
C92 C97 H97 118.5 . . ?
C96 C97 C92 123.1(5) . . ?
C96 C97 H97 118.5 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C64 C69 H69 119.0 . . ?
C68 C69 C64 122.0(5) . . ?
C68 C69 H69 119.0 . . ?
C104 C106 C108 108.1(5) . . ?
C104 C106 C1B 112(3) . . ?
C107 C106 C104 112.3(4) . . ?
C107 C106 C109 109.3(6) . . ?
C107 C106 C108 108.5(6) . . ?
C109 C106 C104 109.5(5) . . ?
C109 C106 C108 109.1(6) . . ?
C132 C106 C104 107(3) . . ?
C132 C106 C1A 107(4) . . ?
C132 C106 C1B 121(4) . . ?
C1A C106 C104 106(2) . . ?
C1A C106 C1B 104(4) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 C121 117.7(6) . . ?
C45 C44 C113 116.4(9) . . ?
C121 C44 C43 122.7(6) . . ?
C113 C44 C43 123.8(8) . . ?
C95 C98 C99 110.9(4) . . ?
C95 C98 C101 111.5(4) . . ?
C95 C98 C100 108.4(5) . . ?
C99 C98 C101 108.5(5) . . ?
C100 C98 C99 109.8(5) . . ?
C100 C98 C101 107.7(5) . . ?
C39 C40 C46 123.2(5) . . ?
C41 C40 C39 116.4(5) . . ?
C41 C40 C46 120.4(5) . . ?
C59 C60 C61 116.6(5) . . ?
C59 C60 C74 123.5(5) . . ?
C61 C60 C74 119.4(5) . . ?
C66 C67 C68 117.0(5) . . ?
C66 C67 C70 122.9(5) . . ?
C68 C67 C70 120.1(5) . . ?
C40 C46 C47 109.8(5) . . ?
C40 C46 C49 113.3(5) . . ?
C40 C46 C48 108.2(6) . . ?
C49 C46 C47 108.1(6) . . ?
C48 C46 C47 108.0(5) . . ?
C48 C46 C49 109.3(6) . . ?
C67 C70 C71 108.1(5) . . ?
C73 C70 C67 112.2(4) . . ?
C73 C70 C71 109.4(5) . . ?
C73 C70 C72 109.5(5) . . ?
C72 C70 C67 108.8(5) . . ?
C72 C70 C71 108.7(5) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(5) . . ?
C42 C41 H41 119.0 . . ?
C62 C61 C60 121.5(5) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C44 C121 H121 119.7 . . ?
C120 C121 C44 120.6(12) . . ?
C120 C121 H121 119.7 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C118 C119 C120 116.8(6) . . ?
C118 C119 C122 122.8(7) . . ?
C120 C119 C122 120.3(6) . . ?
C60 C74 C77 112.6(5) . . ?
C60 C74 C76 106.6(6) . . ?
C60 C74 C77A 101.8(11) . . ?
C60 C74 C76A 115.9(14) . . ?
C60 C74 C75A 111.4(16) . . ?
C75 C74 C60 112.9(6) . . ?
C75 C74 C77 109.2(7) . . ?
C75 C74 C76 109.6(7) . . ?
C77 C74 C76 105.5(7) . . ?
C76A C74 C77A 99(2) . . ?
C75A C74 C77A 112(2) . . ?
C75A C74 C76A 115(2) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 C43 122.4(5) . . ?
C41 C42 H42 118.8 . . ?
C45 C118 H118 118.2 . . ?
C119 C118 C45 123.7(7) . . ?
C119 C118 H118 118.2 . . ?
C32 C37 H37 119.0 . . ?
C36 C37 C32 122.1(7) . . ?
C36 C37 H37 119.0 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(7) . . ?
C35 C34 H34 119.5 . . ?
C98 C101 H10A 109.5 . . ?
C98 C101 H10B 109.5 . . ?
C98 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C98 C100 H10G 109.5 . . ?
C98 C100 H10H 109.5 . . ?
C98 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C121 C120 C119 122.1(7) . . ?
C121 C120 H120 119.0 . . ?
C119 C120 H120 119.0 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C106 C109 H10J 109.5 . . ?
C106 C109 H10K 109.5 . . ?
C106 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.3(7) . . ?
C35 C36 H36 119.9 . . ?
C34 C35 C36 121.1(7) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C119 C122 C124 107.3(9) . . ?
C123 C122 C119 113.6(6) . . ?
C123 C122 C125 110.1(10) . . ?
C123 C122 C124 108.3(10) . . ?
C125 C122 C119 110.7(9) . . ?
C125 C122 C124 106.5(8) . . ?
C106 C108 H10M 109.5 . . ?
C106 C108 H10N 109.5 . . ?
C106 C108 H10O 109.5 . . ?
H10M C108 H10N 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C30 C126 H12A 109.5 . . ?
C30 C126 H12B 109.5 . . ?
C30 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C122 C125 H12G 109.5 . . ?
C122 C125 H12H 109.5 . . ?
C122 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C30 C128 H12J 109.5 . . ?
C30 C128 H12K 109.5 . . ?
C30 C128 H12L 109.5 . . ?
H12J C128 H12K 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C30 C130 H13A 109.5 . . ?
C30 C130 H13B 109.5 . . ?
C30 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C122 C124 H12M 109.5 . . ?
C122 C124 H12N 109.5 . . ?
C122 C124 H12O 109.5 . . ?
H12M C124 H12N 109.5 . . ?
H12M C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C30 C129 H12P 109.5 . . ?
C30 C129 H12Q 109.5 . . ?
C30 C129 H12R 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C30 C131 H13D 109.5 . . ?
C30 C131 H13E 109.5 . . ?
C30 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C30 C127 H12S 109.5 . . ?
C30 C127 H12T 109.5 . . ?
C30 C127 H12U 109.5 . . ?
H12S C127 H12T 109.5 . . ?
H12S C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
C115 C114 C116 106.6(13) . . ?
C115 C114 C111 110.8(13) . . ?
C117 C114 C115 108.2(15) . . ?
C117 C114 C116 109.6(15) . . ?
C117 C114 C111 114.1(11) . . ?
C111 C114 C116 107.3(15) . . ?
C114 C117 H11D 109.5 . . ?
C114 C117 H11E 109.5 . . ?
C114 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C114 C116 H11G 109.5 . . ?
C114 C116 H11H 109.5 . . ?
C114 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C111 C112 H112 119.0 . . ?
C113 C112 H112 119.0 . . ?
C113 C112 C111 122.0(14) . . ?
C112 C111 C114 119.8(10) . . ?
C110 C111 C114 123.6(11) . . ?
C110 C111 C112 116.6(10) . . ?
C45 C110 H110 118.5 . . ?
C111 C110 C45 122.9(13) . . ?
C111 C110 H110 118.5 . . ?
C44 C113 H113 119.8 . . ?
C112 C113 C44 120(2) . . ?
C112 C113 H113 119.8 . . ?
C36A C37A H37A 118.6 . . ?
C36A C37A C32A 122.9(9) . . ?
C32A C37A H37A 118.6 . . ?
C37A C36A H36A 119.7 . . ?
C37A C36A C35A 120.5(9) . . ?
C35A C36A H36A 119.7 . . ?
C36A C35A H35A 119.8 . . ?
C34A C35A C36A 120.3(9) . . ?
C34A C35A H35A 119.8 . . ?
C35A C34A H34A 119.3 . . ?
C35A C34A C33A 121.4(9) . . ?
C33A C34A H34A 119.3 . . ?
C1 C33A C34A 122.0(8) . . ?
C1 C33A C32A 119.1(8) . . ?
C34A C33A C32A 118.9(8) . . ?
C31 C32A C37A 124.8(10) . . ?
C31 C32A C33A 118.4(8) . . ?
C37A C32A C33A 115.6(10) . . ?
C74 C77A H77D 109.5 . . ?
C74 C77A H77E 109.5 . . ?
C74 C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C74 C76A H76D 109.5 . . ?
C74 C76A H76E 109.5 . . ?
C74 C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C74 C75A H75D 109.5 . . ?
C74 C75A H75E 109.5 . . ?
C74 C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C106 C132 H13G 109.5 . . ?
C106 C132 H13H 109.5 . . ?
C106 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C106 C1A H1AA 109.5 . . ?
C106 C1A H1AB 109.5 . . ?
C106 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C106 C1B H1BA 109.5 . . ?
C106 C1B H1BB 109.5 . . ?
C106 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 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
C54 C55 C56 C57 18.6(6) . . . . ?
C54 C55 C56 C65 -151.4(4) . . . . ?
C54 C55 C79 C80 17.3(6) . . . . ?
C54 C55 C79 C93 -155.0(4) . . . . ?
C54 C53 C52 C51 -179.7(4) . . . . ?
C54 C53 C52 C83 -1.2(5) . . . . ?
C54 C53 C78 C57 7.7(6) . . . . ?
C55 C54 C53 C52 -178.5(4) . . . . ?
C55 C54 C53 C78 -3.0(7) . . . . ?
C55 C54 C82 C81 -0.7(6) . . . . ?
C55 C54 C82 C83 179.8(4) . . . . ?
C55 C56 C57 C78 -14.8(6) . . . . ?
C55 C56 C57 C58 161.4(4) . . . . ?
C55 C56 C65 C64 -170.8(4) . . . . ?
C55 C56 C65 C66 15.0(7) . . . . ?
C55 C79 C80 C81 -13.8(6) . . . . ?
C55 C79 C80 C90 168.0(4) . . . . ?
C55 C79 C93 C94 17.5(7) . . . . ?
C55 C79 C93 C92 -166.8(4) . . . . ?
C11 C10 C31 C3 -176.8(5) . . . . ?
C11 C10 C31 C32 2(3) . . . . ?
C11 C10 C31 C32A 10(3) . . . . ?
C11 C10 C9 C4 176.7(4) . . . . ?
C11 C10 C9 C8 -3.4(7) . . . . ?
C11 C12 C13 C8 -17.4(6) . . . . ?
C11 C12 C13 C14 153.0(4) . . . . ?
C11 C12 C21 C20 20.1(7) . . . . ?
C11 C12 C21 C16 -163.4(4) . . . . ?
C56 C55 C79 C80 -165.6(4) . . . . ?
C56 C55 C79 C93 22.1(7) . . . . ?
C56 C57 C58 C59 -156.4(4) . . . . ?
C56 C57 C58 C63 14.6(7) . . . . ?
C56 C65 C64 C63 3.0(7) . . . . ?
C56 C65 C64 C69 -175.5(5) . . . . ?
C56 C65 C66 C67 175.6(5) . . . . ?
C5 C4 C9 C10 177.7(4) . . . . ?
C5 C4 C9 C8 -2.2(7) . . . . ?
C5 C4 C3 C31 -176.9(5) . . . . ?
C5 C4 C3 C2 3.4(8) . . . . ?
C5 C6 C7 C8 -11.4(7) . . . . ?
C5 C6 C7 C38 163.2(4) . . . . ?
C5 C6 C45 C44 -177.2(5) . . . . ?
C5 C6 C45 C118 1.5(10) . . . . ?
C5 C6 C45 C110 20.3(17) . . . . ?
C10 C11 C12 C13 2.1(7) . . . . ?
C10 C11 C12 C21 179.0(4) . . . . ?
C10 C31 C3 C4 0.7(5) . . . . ?
C10 C31 C3 C2 -179.5(4) . . . . ?
C10 C31 C32 C33 -175.8(11) . . . . ?
C10 C31 C32 C37 -2(5) . . . . ?
C10 C31 C32A C37A 7(6) . . . . ?
C10 C31 C32A C33A 173.8(15) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C4 C5 C6 C45 178.3(5) . . . . ?
C4 C3 C2 C1 179.7(5) . . . . ?
C12 C11 C10 C31 -175.1(5) . . . . ?
C12 C11 C10 C9 8.3(6) . . . . ?
C12 C13 C14 C15 16.8(6) . . . . ?
C12 C13 C14 C29 -155.1(4) . . . . ?
C12 C21 C20 C19 176.8(4) . . . . ?
C12 C21 C16 C15 4.8(7) . . . . ?
C12 C21 C16 C17 -176.8(4) . . . . ?
C8 C13 C14 C15 -173.5(4) . . . . ?
C8 C13 C14 C29 14.6(7) . . . . ?
C8 C7 C38 C39 16.2(7) . . . . ?
C8 C7 C38 C43 -166.9(5) . . . . ?
C31 C10 C9 C4 -0.9(5) . . . . ?
C31 C10 C9 C8 179.1(4) . . . . ?
C31 C3 C2 C1 0.1(7) . . . . ?
C31 C32 C33 C1 -9(3) . . . . ?
C31 C32 C33 C34 179(2) . . . . ?
C31 C32 C37 C36 179(2) . . . . ?
C53 C54 C55 C56 -10.3(6) . . . . ?
C53 C54 C55 C79 167.2(4) . . . . ?
C53 C54 C82 C81 -178.7(4) . . . . ?
C53 C54 C82 C83 1.8(5) . . . . ?
C53 C52 C51 C50 177.5(4) . . . . ?
C53 C52 C83 C82 2.3(5) . . . . ?
C53 C52 C83 C84 -177.8(4) . . . . ?
C53 C78 C57 C56 1.2(7) . . . . ?
C53 C78 C57 C58 -174.9(4) . . . . ?
C9 C10 C31 C3 0.1(5) . . . . ?
C9 C10 C31 C32 179(2) . . . . ?
C9 C10 C31 C32A -173(3) . . . . ?
C9 C4 C3 C31 -1.3(5) . . . . ?
C9 C4 C3 C2 179.0(5) . . . . ?
C9 C8 C13 C12 21.1(6) . . . . ?
C9 C8 C13 C14 -148.6(4) . . . . ?
C9 C8 C7 C6 16.6(6) . . . . ?
C9 C8 C7 C38 -157.8(4) . . . . ?
C52 C53 C78 C57 -178.5(5) . . . . ?
C52 C51 C50 C89 0.9(7) . . . . ?
C52 C51 C50 C1 -172.1(4) . . . . ?
C52 C83 C82 C54 -2.5(5) . . . . ?
C52 C83 C82 C81 178.2(5) . . . . ?
C52 C83 C84 C89 -0.8(6) . . . . ?
C52 C83 C84 C85 178.4(4) . . . . ?
C13 C12 C21 C20 -163.0(4) . . . . ?
C13 C12 C21 C16 13.5(7) . . . . ?
C13 C8 C9 C10 -11.4(6) . . . . ?
C13 C8 C9 C4 168.6(4) . . . . ?
C13 C8 C7 C6 -162.0(5) . . . . ?
C13 C8 C7 C38 23.6(7) . . . . ?
C13 C14 C15 C16 1.0(7) . . . . ?
C13 C14 C15 C26 -175.9(5) . . . . ?
C13 C14 C29 C28 175.9(5) . . . . ?
C81 C80 C90 C91 -174.2(4) . . . . ?
C81 C80 C90 C105 8.5(7) . . . . ?
C21 C12 C13 C8 165.8(4) . . . . ?
C21 C12 C13 C14 -23.9(6) . . . . ?
C21 C20 C19 C18 0.5(7) . . . . ?
C21 C20 C19 C22 -176.2(4) . . . . ?
C21 C16 C17 C18 -0.6(8) . . . . ?
C78 C53 C52 C51 6.0(9) . . . . ?
C78 C53 C52 C83 -175.5(5) . . . . ?
C78 C57 C58 C59 19.8(7) . . . . ?
C78 C57 C58 C63 -169.2(4) . . . . ?
C79 C55 C56 C57 -158.5(4) . . . . ?
C79 C55 C56 C65 31.5(7) . . . . ?
C79 C80 C90 C91 4.0(6) . . . . ?
C79 C80 C90 C105 -173.3(4) . . . . ?
C79 C93 C92 C91 -6.8(7) . . . . ?
C79 C93 C92 C97 176.4(5) . . . . ?
C51 C52 C83 C82 -179.1(4) . . . . ?
C51 C52 C83 C84 0.8(7) . . . . ?
C51 C50 C89 C84 -0.9(7) . . . . ?
C51 C50 C89 C88 177.0(4) . . . . ?
C51 C50 C1 C2 114.8(5) . . . . ?
C51 C50 C1 C33 -55.5(11) . . . . ?
C51 C50 C1 C33A -71.2(14) . . . . ?
C80 C81 C82 C54 5.3(6) . . . . ?
C80 C81 C82 C83 -175.4(5) . . . . ?
C80 C79 C93 C94 -154.8(4) . . . . ?
C80 C79 C93 C92 20.9(7) . . . . ?
C80 C90 C105 C104 175.3(5) . . . . ?
C50 C89 C84 C83 0.9(6) . . . . ?
C50 C89 C84 C85 -178.3(4) . . . . ?
C50 C89 C88 C87 177.8(5) . . . . ?
C50 C1 C2 C3 -176.6(4) . . . . ?
C50 C1 C33 C32 -179.7(16) . . . . ?
C50 C1 C33 C34 -7.6(19) . . . . ?
C50 C1 C33A C34A -5(3) . . . . ?
C50 C1 C33A C32A 173(2) . . . . ?
C3 C4 C9 C10 1.3(5) . . . . ?
C3 C4 C9 C8 -178.6(4) . . . . ?
C3 C31 C32 C33 3(4) . . . . ?
C3 C31 C32 C37 176(2) . . . . ?
C3 C31 C32A C37A -166(3) . . . . ?
C3 C31 C32A C33A 2(5) . . . . ?
C89 C50 C1 C2 -58.2(6) . . . . ?
C89 C50 C1 C33 131.5(10) . . . . ?
C89 C50 C1 C33A 115.8(14) . . . . ?
C89 C84 C85 C86 -1.7(7) . . . . ?
C89 C88 C87 C86 2.6(8) . . . . ?
C14 C15 C16 C21 -11.8(7) . . . . ?
C14 C15 C16 C17 169.8(5) . . . . ?
C14 C15 C26 C27 1.1(8) . . . . ?
C91 C90 C105 C104 -2.0(7) . . . . ?
C91 C92 C97 C96 -173.6(5) . . . . ?
C90 C91 C92 C93 -8.7(7) . . . . ?
C90 C91 C92 C97 167.9(5) . . . . ?
C90 C91 C102 C103 -2.4(8) . . . . ?
C83 C52 C51 C50 -0.8(7) . . . . ?
C83 C84 C85 C86 179.1(5) . . . . ?
C82 C54 C55 C56 172.0(4) . . . . ?
C82 C54 C55 C79 -10.5(6) . . . . ?
C82 C54 C53 C52 -0.5(5) . . . . ?
C82 C54 C53 C78 175.1(4) . . . . ?
C82 C81 C80 C79 2.1(7) . . . . ?
C82 C81 C80 C90 -179.7(4) . . . . ?
C82 C83 C84 C89 179.0(4) . . . . ?
C82 C83 C84 C85 -1.8(8) . . . . ?
C104 C103 C102 C91 0.7(8) . . . . ?
C15 C14 C29 C28 3.9(7) . . . . ?
C15 C16 C17 C18 177.7(5) . . . . ?
C15 C26 C27 C28 1.8(9) . . . . ?
C20 C21 C16 C15 -178.7(4) . . . . ?
C20 C21 C16 C17 -0.3(7) . . . . ?
C20 C19 C18 C17 -1.4(8) . . . . ?
C20 C19 C22 C23 -23.9(7) . . . . ?
C20 C19 C22 C25 -146.4(5) . . . . ?
C20 C19 C22 C24 94.2(5) . . . . ?
C94 C93 C92 C91 169.1(5) . . . . ?
C94 C93 C92 C97 -7.8(7) . . . . ?
C94 C95 C96 C97 -6.1(8) . . . . ?
C94 C95 C98 C99 138.3(6) . . . . ?
C94 C95 C98 C101 17.3(8) . . . . ?
C94 C95 C98 C100 -101.1(6) . . . . ?
C57 C56 C65 C64 19.1(7) . . . . ?
C57 C56 C65 C66 -155.1(4) . . . . ?
C57 C58 C59 C60 171.9(5) . . . . ?
C57 C58 C63 C64 8.1(7) . . . . ?
C57 C58 C63 C62 -173.8(4) . . . . ?
C65 C56 C57 C78 156.0(4) . . . . ?
C65 C56 C57 C58 -27.8(6) . . . . ?
C65 C64 C63 C58 -16.9(7) . . . . ?
C65 C64 C63 C62 165.1(5) . . . . ?
C65 C64 C69 C68 -1.1(8) . . . . ?
C65 C66 C67 C68 0.9(8) . . . . ?
C65 C66 C67 C70 -179.4(5) . . . . ?
C19 C18 C17 C16 1.5(9) . . . . ?
C105 C104 C103 C102 0.5(8) . . . . ?
C105 C104 C106 C107 17.9(8) . . . . ?
C105 C104 C106 C109 139.5(7) . . . . ?
C105 C104 C106 C108 -101.8(6) . . . . ?
C105 C104 C106 C132 -38(4) . . . . ?
C105 C104 C106 C1A 76(3) . . . . ?
C105 C104 C106 C1B -172(4) . . . . ?
C64 C65 C66 C67 1.2(8) . . . . ?
C64 C63 C62 C61 -178.9(5) . . . . ?
C16 C21 C20 C19 0.3(7) . . . . ?
C16 C15 C26 C27 -175.7(5) . . . . ?
C6 C5 C4 C9 8.4(7) . . . . ?
C6 C5 C4 C3 -176.4(5) . . . . ?
C6 C7 C38 C39 -158.3(5) . . . . ?
C6 C7 C38 C43 18.6(7) . . . . ?
C6 C45 C44 C43 10.1(8) . . . . ?
C6 C45 C44 C121 -172(3) . . . . ?
C6 C45 C44 C113 -175(5) . . . . ?
C6 C45 C118 C119 175.7(9) . . . . ?
C6 C45 C110 C111 171(2) . . . . ?
C84 C89 C88 C87 -4.1(7) . . . . ?
C84 C83 C82 C54 177.6(5) . . . . ?
C84 C83 C82 C81 -1.7(9) . . . . ?
C1 C50 C89 C84 172.1(4) . . . . ?
C1 C50 C89 C88 -10.0(7) . . . . ?
C1 C33 C34 C35 -173.3(13) . . . . ?
C1 C33A C32A C31 7(4) . . . . ?
C1 C33A C32A C37A 176(3) . . . . ?
C93 C79 C80 C81 158.9(4) . . . . ?
C93 C79 C80 C90 -19.3(6) . . . . ?
C93 C94 C95 C96 1.2(8) . . . . ?
C93 C94 C95 C98 177.9(5) . . . . ?
C93 C92 C97 C96 3.1(8) . . . . ?
C18 C19 C22 C23 159.6(5) . . . . ?
C18 C19 C22 C25 37.1(7) . . . . ?
C18 C19 C22 C24 -82.3(6) . . . . ?
C2 C1 C33 C32 10.2(18) . . . . ?
C2 C1 C33 C34 -177.7(10) . . . . ?
C2 C1 C33A C34A 169.0(14) . . . . ?
C2 C1 C33A C32A -13(3) . . . . ?
C66 C65 C64 C63 177.4(4) . . . . ?
C66 C65 C64 C69 -1.1(7) . . . . ?
C66 C67 C70 C71 111.9(6) . . . . ?
C66 C67 C70 C73 -8.9(8) . . . . ?
C66 C67 C70 C72 -130.2(6) . . . . ?
C30 C28 C29 C14 -179.7(5) . . . . ?
C30 C28 C27 C26 176.8(5) . . . . ?
C92 C91 C90 C80 10.2(7) . . . . ?
C92 C91 C90 C105 -172.4(4) . . . . ?
C92 C91 C102 C103 172.8(5) . . . . ?
C22 C19 C18 C17 175.3(5) . . . . ?
C7 C8 C9 C10 169.8(4) . . . . ?
C7 C8 C9 C4 -10.2(6) . . . . ?
C7 C8 C13 C12 -160.4(5) . . . . ?
C7 C8 C13 C14 30.0(7) . . . . ?
C7 C6 C45 C44 2.6(8) . . . . ?
C7 C6 C45 C118 -178.7(8) . . . . ?
C7 C6 C45 C110 -159.8(16) . . . . ?
C58 C59 C60 C61 0.6(8) . . . . ?
C58 C59 C60 C74 -171.6(5) . . . . ?
C58 C63 C62 C61 3.1(8) . . . . ?
C95 C94 C93 C79 -178.4(5) . . . . ?
C95 C94 C93 C92 5.8(7) . . . . ?
C95 C96 C97 C92 4.0(9) . . . . ?
C39 C40 C46 C47 129.4(6) . . . . ?
C39 C40 C46 C49 8.4(9) . . . . ?
C39 C40 C46 C48 -113.0(6) . . . . ?
C39 C40 C41 C42 -2.1(9) . . . . ?
C43 C44 C121 C120 168(3) . . . . ?
C43 C44 C113 C112 -169(6) . . . . ?
C88 C89 C84 C83 -177.1(4) . . . . ?
C88 C89 C84 C85 3.6(6) . . . . ?
C59 C58 C63 C64 179.4(4) . . . . ?
C59 C58 C63 C62 -2.5(7) . . . . ?
C59 C60 C61 C62 -0.1(8) . . . . ?
C59 C60 C74 C75 -131.1(7) . . . . ?
C59 C60 C74 C77 -6.8(10) . . . . ?
C59 C60 C74 C76 108.5(7) . . . . ?
C59 C60 C74 C77A -64.1(17) . . . . ?
C59 C60 C74 C76A 43(2) . . . . ?
C59 C60 C74 C75A 176(2) . . . . ?
C103 C104 C105 C90 0.2(8) . . . . ?
C103 C104 C106 C107 -163.5(6) . . . . ?
C103 C104 C106 C109 -41.8(8) . . . . ?
C103 C104 C106 C108 76.9(7) . . . . ?
C103 C104 C106 C132 140(3) . . . . ?
C103 C104 C106 C1A -106(3) . . . . ?
C103 C104 C106 C1B 7(4) . . . . ?
C63 C64 C69 C68 -179.6(5) . . . . ?
C63 C58 C59 C60 0.7(8) . . . . ?
C63 C62 C61 C60 -1.8(9) . . . . ?
C29 C14 C15 C16 173.1(4) . . . . ?
C29 C14 C15 C26 -3.7(7) . . . . ?
C29 C28 C30 C126 17.6(10) . . . . ?
C29 C28 C30 C128 136.5(7) . . . . ?
C29 C28 C30 C130 -107.5(8) . . . . ?
C29 C28 C30 C129 -169.4(10) . . . . ?
C29 C28 C30 C131 -53.9(9) . . . . ?
C29 C28 C30 C127 59.8(10) . . . . ?
C29 C28 C27 C26 -1.7(8) . . . . ?
C32 C31 C3 C4 -178(2) . . . . ?
C32 C31 C3 C2 2(2) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C32 C37 C36 C35 5(2) . . . . ?
C96 C95 C98 C99 -45.2(7) . . . . ?
C96 C95 C98 C101 -166.2(5) . . . . ?
C96 C95 C98 C100 75.5(7) . . . . ?
C85 C86 C87 C88 -0.5(8) . . . . ?
C38 C39 C40 C46 176.4(5) . . . . ?
C38 C39 C40 C41 -2.6(8) . . . . ?
C38 C43 C44 C45 -8.2(8) . . . . ?
C38 C43 C44 C121 174(3) . . . . ?
C38 C43 C44 C113 177(6) . . . . ?
C38 C43 C42 C41 2.7(9) . . . . ?
C102 C91 C90 C80 -174.4(4) . . . . ?
C102 C91 C90 C105 3.0(7) . . . . ?
C102 C91 C92 C93 176.1(5) . . . . ?
C102 C91 C92 C97 -7.3(8) . . . . ?
C45 C6 C7 C8 168.7(5) . . . . ?
C45 C6 C7 C38 -16.6(7) . . . . ?
C45 C44 C121 C120 -9(5) . . . . ?
C45 C44 C113 C112 16(11) . . . . ?
C68 C67 C70 C71 -68.5(7) . . . . ?
C68 C67 C70 C73 170.8(6) . . . . ?
C68 C67 C70 C72 49.4(7) . . . . ?
C87 C86 C85 C84 0.1(8) . . . . ?
C26 C15 C16 C21 164.8(5) . . . . ?
C26 C15 C16 C17 -13.5(8) . . . . ?
C33 C1 C2 C3 -6.0(11) . . . . ?
C33 C32 C37 C36 -7(3) . . . . ?
C33 C34 C35 C36 -1.2(18) . . . . ?
C27 C28 C30 C126 -160.9(9) . . . . ?
C27 C28 C30 C128 -41.9(8) . . . . ?
C27 C28 C30 C130 74.1(8) . . . . ?
C27 C28 C30 C129 12.1(11) . . . . ?
C27 C28 C30 C131 127.7(8) . . . . ?
C27 C28 C30 C127 -118.7(10) . . . . ?
C27 C28 C29 C14 -1.1(8) . . . . ?
C69 C64 C63 C58 161.7(5) . . . . ?
C69 C64 C63 C62 -16.4(8) . . . . ?
C69 C68 C67 C66 -3.2(8) . . . . ?
C69 C68 C67 C70 177.2(5) . . . . ?
C106 C104 C105 C90 178.9(5) . . . . ?
C106 C104 C103 C102 -178.2(5) . . . . ?
C44 C43 C38 C7 -6.2(8) . . . . ?
C44 C43 C38 C39 170.7(5) . . . . ?
C44 C43 C42 C41 -175.1(6) . . . . ?
C44 C45 C118 C119 -5.6(16) . . . . ?
C44 C45 C110 C111 9(3) . . . . ?
C44 C121 C120 C119 6(6) . . . . ?
C98 C95 C96 C97 177.1(6) . . . . ?
C40 C39 C38 C7 -175.7(5) . . . . ?
C40 C39 C38 C43 7.3(8) . . . . ?
C40 C41 C42 C43 2.1(10) . . . . ?
C67 C68 C69 C64 3.3(9) . . . . ?
C46 C40 C41 C42 178.8(6) . . . . ?
C41 C40 C46 C47 -51.7(8) . . . . ?
C41 C40 C46 C49 -172.7(6) . . . . ?
C41 C40 C46 C48 66.0(7) . . . . ?
C61 C60 C74 C75 56.9(8) . . . . ?
C61 C60 C74 C77 -178.8(7) . . . . ?
C61 C60 C74 C76 -63.5(8) . . . . ?
C61 C60 C74 C77A 123.9(16) . . . . ?
C61 C60 C74 C76A -129(2) . . . . ?
C61 C60 C74 C75A 4(2) . . . . ?
C74 C60 C61 C62 172.5(5) . . . . ?
C42 C43 C38 C7 175.9(5) . . . . ?
C42 C43 C38 C39 -7.1(8) . . . . ?
C42 C43 C44 C45 169.5(6) . . . . ?
C42 C43 C44 C121 -8(3) . . . . ?
C42 C43 C44 C113 -5(6) . . . . ?
C118 C45 C44 C43 -168.7(8) . . . . ?
C118 C45 C44 C121 9(3) . . . . ?
C118 C119 C120 C121 -3(3) . . . . ?
C118 C119 C122 C123 9.6(17) . . . . ?
C118 C119 C122 C125 134.1(12) . . . . ?
C118 C119 C122 C124 -110.1(12) . . . . ?
C37 C32 C33 C1 177(2) . . . . ?
C37 C32 C33 C34 5(3) . . . . ?
C37 C36 C35 C34 -0.6(18) . . . . ?
C120 C119 C118 C45 2.3(18) . . . . ?
C120 C119 C122 C123 -174.7(11) . . . . ?
C120 C119 C122 C125 -50.2(15) . . . . ?
C120 C119 C122 C124 65.6(13) . . . . ?
C122 C119 C118 C45 178.1(12) . . . . ?
C122 C119 C120 C121 -179(3) . . . . ?
C115 C114 C111 C112 -35(3) . . . . ?
C115 C114 C111 C110 143(2) . . . . ?
C114 C111 C110 C45 175(2) . . . . ?
C117 C114 C111 C112 -157(2) . . . . ?
C117 C114 C111 C110 21(3) . . . . ?
C116 C114 C111 C112 81(2) . . . . ?
C116 C114 C111 C110 -101(2) . . . . ?
C112 C111 C110 C45 -6(4) . . . . ?
C111 C112 C113 C44 -15(12) . . . . ?
C110 C45 C44 C43 172.3(17) . . . . ?
C110 C45 C44 C113 -13(6) . . . . ?
C113 C112 C111 C114 -172(7) . . . . ?
C113 C112 C111 C110 9(8) . . . . ?
C37A C36A C35A C34A -3(2) . . . . ?
C36A C37A C32A C31 175(3) . . . . ?
C36A C37A C32A C33A 7(4) . . . . ?
C36A C35A C34A C33A 4(3) . . . . ?
C35A C34A C33A C1 179.1(18) . . . . ?
C35A C34A C33A C32A 1(3) . . . . ?
C34A C33A C32A C31 -174(3) . . . . ?
C34A C33A C32A C37A -6(4) . . . . ?
C33A C1 C2 C3 9.3(14) . . . . ?
C32A C31 C3 C4 175(3) . . . . ?
C32A C31 C3 C2 -6(3) . . . . ?
C32A C37A C36A C35A -3(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.451 -0.451 0.500 761.0 203.7 '5 THF'
2 0.314 0.598 0.910 20.4 0.0 ?
3 0.486 0.122 0.060 21.4 0.0 ?
4 0.514 0.878 0.940 21.4 0.0 ?
5 0.686 0.402 0.090 20.4 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_zz_20250428yy_d6h_a
_database_code_depnum_ccdc_archive 'CCDC 2502685'
loop_
_audit_author_name
_audit_author_address
'Zheng Zhou'
;Tongji University
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_FORMU01_zz_20250428yy_d6h_a 
;
RESPONSE: 
In each unit cell, 8.8 severely disordered chloroform molecules were
removed by Olex2's solvent mask so they do not include in the structure 
model and _atom_site_* section of cif file. But the reported formula 
includes the solvents, which causes the atom counts discrepancy.
;

_vrf_CELLZ01_zz_20250428yy_d6h_a 
;
RESPONSE: 
In each unit cell, 8.8 severely disordered chloroform molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site section of cif file. But the reported 
formula includes the solvents, which causes the formula discrepancy 
between the one calculated from atom_site data and the reported one.
;

_vrf_PLAT041_zz_20250428yy_d6h_a 
;
RESPONSE: 
In each unit cell, 8.8 severely disordered chloroform molecules were 
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT042_zz_20250428yy_d6h_a 
;
RESPONSE: 
In each unit cell, 8.8 severely disordered chloroform molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT605_zz_20250428yy_d6h_a 
;
RESPONSE: 
Olex2's solvent mask was applied to remove 8.8 severely disordered 
chloroform molecules in the unit cell, thus leaving large voids.
;

# end Validation Reply Form 
#=====================================================================

_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        2-rac
_chemical_formula_moiety         'C100 H100, 2.2[CH3Cl3]'
_chemical_formula_sum            'C102.20 H106.60 Cl6.60'
_chemical_formula_weight         1568.84
_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 0.0137 0.0067 '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 0.3281 0.5435 '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                   15.7391(9)
_cell_length_b                   15.8541(8)
_cell_length_c                   36.1543(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.015(2)
_cell_angle_gamma                90
_cell_volume                     8823.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7180
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      43.44
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1744 before and 0.0936 after correction.
The Ratio of minimum to maximum transmission is 0.8416.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            74106
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.981
_diffrn_reflns_theta_max         52.981
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6972
_reflns_number_total             15535
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         15535
_refine_ls_number_restraints     1146
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.1308
_refine_ls_restrained_S_all      1.033
_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)+(0.1900P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3640
_refine_ls_wR_factor_ref         0.4065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79-C80 \\sim C79-C81
 with sigma of 0.02
 C79-C83 \\sim C79-C84
 with sigma of 0.02
 C79-C85 \\sim C79-C82
 with sigma of 0.02
 C110-C111 \\sim C110-C115
 with sigma of 0.02
 C110-C114 \\sim C110-C113
 with sigma of 0.02
 C110-C116 \\sim C110-C112
 with sigma of 0.02
 C57-C56 \\sim C51-C48
 with sigma of 0.02
 C56-C53 \\sim C48-C44
 with sigma of 0.02
 C56-C59 \\sim C48-C49
 with sigma of 0.02
 C56-C58 \\sim C48-C50
 with sigma of 0.02
 C52-C53 \\sim C43-C44
 with sigma of 0.02
 C52-C16 \\sim C43-C42
 with sigma of 0.02
 C17-C16 \\sim C17-C42
 with sigma of 0.02
 C14-C15 \\sim C14-C47
 with sigma of 0.02
 C53-C54 \\sim C44-C45
 with sigma of 0.02
 C16-C15 \\sim C42-C47
 with sigma of 0.02
 C55-C15 \\sim C46-C47
 with sigma of 0.02
 C55-C54 \\sim C46-C45
 with sigma of 0.02
 C57-C53 \\sim C51-C44
 with sigma of 0.02
 C57-C59 \\sim C51-C49
 with sigma of 0.02
 C57-C58 \\sim C51-C50
 with sigma of 0.02
 C56-C52 \\sim C48-C43
 with sigma of 0.02
 C56-C54 \\sim C48-C45
 with sigma of 0.02
 C52-C17 \\sim C43-C17
 with sigma of 0.02
 C52-C15 \\sim C43-C47
 with sigma of 0.02
 C52-C54 \\sim C43-C45
 with sigma of 0.02
 C17-C15 \\sim C17-C47
 with sigma of 0.02
 C14-C16 \\sim C14-C42
 with sigma of 0.02
 C14-C55 \\sim C14-C46
 with sigma of 0.02
 C53-C16 \\sim C44-C42
 with sigma of 0.02
 C53-C55 \\sim C44-C46
 with sigma of 0.02
 C53-C59 \\sim C44-C49
 with sigma of 0.02
 C53-C58 \\sim C44-C50
 with sigma of 0.02
 C16-C55 \\sim C42-C46
 with sigma of 0.02
 C15-C54 \\sim C47-C45
 with sigma of 0.02
 C59-C58 \\sim C49-C50
 with sigma of 0.02
 C39-C38 \\sim C39A-C38
 with sigma of 0.02
 C38-C41 \\sim C38-C41A
 with sigma of 0.02
 C38-C40 \\sim C38-C40A
 with sigma of 0.02
3. Restrained planarity
 C43, C44, C45, C46, C47, C42
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Others
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=1-FVAR(1)
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(1)
 Sof(C113)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C112)=Sof(H11M)=Sof(H11N)=
 Sof(H11O)=Sof(C115)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=1-FVAR(2)
 Sof(C111)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C114)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C116)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(2)
 Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(C42)=1-FVAR(3)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C56)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(C16)=Sof(C55)=Sof(H55)=Sof(C15)=Sof(C54)=Sof(H54)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(3)
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(4)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(4)
6.a Me refined with riding coordinates:
 C82(H82A,H82B,H82C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C), C39A(H39D,H39E,H39F)
6.b Aromatic/amide H refined with riding coordinates:
 C106(H106), C52(H52), C77(H77), C98(H98), C10(H10), C64(H64), C7(H7),
 C100(H100), C21(H21), C107(H107), C101(H101), C74(H74), C12(H12), C13(H13),
 C28(H28), C78(H78), C37(H37), C29(H29), C89(H89), C75(H75), C109(H109),
 C34(H34), C87(H87), C26(H26), C86(H86), C55(H55), C35(H35), C54(H54), C43(H43),
  C45(H45), C46(H46)
6.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C57(H57A,H57B,H57C), C31(H31A,H31B,H31C), C91(H91A,H91B,
 H91C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C62(H62A,H62B,H62C),
 C111(H11A,H11B,H11C), C80(H80A,H80B,H80C), C93(H93A,H93B,H93C), C92(H92A,H92B,
 H92C), C41(H41A,H41B,H41C), C114(H11D,H11E,H11F), C40(H40A,H40B,H40C),
 C116(H11G,H11H,H11I), C103(H10A,H10B,H10C), C105(H10D,H10E,H10F), C83(H83A,
 H83B,H83C), C104(H10G,H10H,H10I), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C),
 C85(H85A,H85B,H85C), C59(H59A,H59B,H59C), C58(H58A,H58B,H58C), C81(H81A,H81B,
 H81C), C84(H84A,H84B,H84C), C113(H11J,H11K,H11L), C112(H11M,H11N,H11O),
 C115(H11P,H11Q,H11R), C41A(H41D,H41E,H41F), C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.7901(4) 0.9871(3) 0.21507(15) 0.0577(13) Uani 1 1 d . U . . .
C8 C 0.7278(4) 0.9722(4) 0.09526(15) 0.0673(14) Uani 1 1 d . U . . .
C9 C 0.7059(4) 0.9642(4) 0.05421(16) 0.0724(15) Uani 1 1 d . U . . .
C3 C 0.7425(3) 0.9335(3) 0.23771(14) 0.0519(12) Uani 1 1 d . U . . .
C24 C 0.9534(5) 1.2355(5) 0.1763(2) 0.0905(18) Uani 1 1 d . U . . .
C90 C 0.3771(5) 0.7918(5) 0.31728(19) 0.0890(18) Uani 1 1 d . U . . .
C106 C 0.6422(5) 0.6869(4) 0.36465(19) 0.0884(18) Uani 1 1 d . U . . .
H106 H 0.645436 0.693438 0.391021 0.106 Uiso 1 1 calc R U . . .
C39 C 1.1233(9) 1.0487(9) 0.3353(4) 0.130(4) Uani 0.763(9) 1 d D U P A 1
H39A H 1.079160 1.069663 0.348489 0.195 Uiso 0.763(9) 1 calc R U P A 1
H39B H 1.168802 1.019139 0.353215 0.195 Uiso 0.763(9) 1 calc R U P A 1
H39C H 1.096311 1.009707 0.315190 0.195 Uiso 0.763(9) 1 calc R U P A 1
C38 C 1.1618(5) 1.1201(6) 0.3186(2) 0.106(2) Uani 1 1 d D U . . .
C36 C 1.1067(5) 1.1523(5) 0.2829(2) 0.0937(18) Uani 1 1 d . U . . .
C57 C 1.1244(7) 1.0851(9) 0.1505(3) 0.115(4) Uani 0.769(8) 1 d D U P B 1
H57A H 1.093771 1.128942 0.161737 0.173 Uiso 0.769(8) 1 calc R U P B 1
H57B H 1.186926 1.089574 0.160799 0.173 Uiso 0.769(8) 1 calc R U P B 1
H57C H 1.103765 1.029453 0.156487 0.173 Uiso 0.769(8) 1 calc R U P B 1
C56 C 1.1065(6) 1.0968(8) 0.1074(3) 0.101(2) Uani 0.769(8) 1 d D U P B 1
C25 C 0.8864(5) 1.1837(4) 0.15642(19) 0.0822(16) Uani 1 1 d . U . . .
C31 C 0.7237(7) 1.2626(7) 0.0544(3) 0.149(4) Uani 1 1 d . U . . .
H31A H 0.738009 1.205540 0.064177 0.223 Uiso 1 1 calc R U . . .
H31B H 0.712134 1.261579 0.026703 0.223 Uiso 1 1 calc R U . . .
H31C H 0.671942 1.282758 0.062812 0.223 Uiso 1 1 calc R U . . .
C30 C 0.7958(7) 1.3184(6) 0.0684(2) 0.118(2) Uani 1 1 d . U . . .
C52 C 0.9553(5) 1.0549(7) 0.1107(3) 0.085(2) Uani 0.769(8) 1 d D U P B 1
H52 H 0.970020 1.053144 0.137565 0.102 Uiso 0.769(8) 1 calc R U P B 1
C60 C 0.5318(5) 0.8575(5) -0.02312(17) 0.0907(19) Uani 1 1 d . U . . .
C79 C 0.4895(5) 0.5547(4) 0.07010(18) 0.0847(17) Uani 1 1 d D U . . .
C77 C 0.4149(4) 0.5489(4) 0.12703(17) 0.0782(16) Uani 1 1 d . U . . .
H77 H 0.382540 0.501631 0.115629 0.094 Uiso 1 1 calc R U . . .
C69 C 0.4916(4) 0.7417(3) 0.23474(15) 0.0614(13) Uani 1 1 d . U . . .
C98 C 0.7960(4) 0.9521(4) 0.35920(15) 0.0664(14) Uani 1 1 d . U . . .
H98 H 0.822063 0.990337 0.344627 0.080 Uiso 1 1 calc R U . . .
C20 C 0.8996(4) 1.0934(4) 0.21221(16) 0.0679(14) Uani 1 1 d . U . . .
C65 C 0.7231(4) 0.8829(3) 0.29887(14) 0.0564(12) Uani 1 1 d . U . . .
C10 C 0.6340(4) 0.9180(4) 0.03527(16) 0.0759(16) Uani 1 1 d . U . . .
H10 H 0.598825 0.891064 0.050167 0.091 Uiso 1 1 calc R U . . .
C19 C 0.8704(4) 1.1005(4) 0.17280(16) 0.0697(15) Uani 1 1 d . U . . .
C67 C 0.6383(3) 0.8187(3) 0.24074(14) 0.0540(12) Uani 1 1 d . U . . .
C5 C 0.7694(3) 0.9841(3) 0.17480(14) 0.0545(12) Uani 1 1 d . U . . .
C2 C 0.6806(3) 0.8742(3) 0.21907(14) 0.0532(12) Uani 1 1 d . U . . .
C1 C 0.6649(4) 0.8680(3) 0.17900(14) 0.0560(12) Uani 1 1 d . U . . .
C99 C 0.8122(4) 0.9628(4) 0.39742(17) 0.0803(16) Uani 1 1 d . U . . .
C66 C 0.6691(4) 0.8168(3) 0.28061(14) 0.0587(13) Uani 1 1 d . U . . .
C64 C 0.7574(3) 0.9397(3) 0.27652(14) 0.0550(12) Uani 1 1 d . U . . .
H64 H 0.792556 0.984641 0.288546 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7988(4) 1.0225(4) 0.11277(16) 0.0717(15) Uani 1 1 d D U . . .
C6 C 0.7054(4) 0.9259(4) 0.15693(15) 0.0614(13) Uani 1 1 d . U . . .
C73 C 0.5641(4) 0.7520(4) 0.18148(14) 0.0604(13) Uani 1 1 d . U . . .
C68 C 0.5664(4) 0.7673(3) 0.21998(15) 0.0594(13) Uani 1 1 d . U . . .
C72 C 0.5100(4) 0.6849(4) 0.16185(15) 0.0645(14) Uani 1 1 d . U . . .
C7 C 0.6825(4) 0.9278(4) 0.11770(15) 0.0674(15) Uani 1 1 d . U . . .
H7 H 0.632890 0.896645 0.105633 0.081 Uiso 1 1 calc R U . . .
C100 C 0.7727(5) 0.9061(4) 0.41840(17) 0.0819(17) Uani 1 1 d . U . . .
H100 H 0.783305 0.911238 0.445148 0.098 Uiso 1 1 calc R U . . .
C18 C 0.8129(3) 1.0367(3) 0.15348(15) 0.0580(13) Uani 1 1 d . U . . .
C96 C 0.7074(4) 0.8314(4) 0.36174(16) 0.0731(15) Uani 1 1 d . U . . .
C14 C 0.7598(5) 1.0014(4) 0.03220(17) 0.0820(16) Uani 1 1 d D U . . .
C11 C 0.6107(5) 0.9090(4) -0.00315(16) 0.0829(17) Uani 1 1 d . U . . .
C21 C 0.8596(4) 1.0364(4) 0.23242(17) 0.0750(16) Uani 1 1 d . U . . .
H21 H 0.880570 1.031186 0.258921 0.090 Uiso 1 1 calc R U . . .
C95 C 0.6656(5) 0.7556(4) 0.34329(16) 0.0762(16) Uani 1 1 d . U . . .
C97 C 0.7438(4) 0.8889(4) 0.34043(15) 0.0612(13) Uani 1 1 d . U . . .
C107 C 0.6154(5) 0.6123(4) 0.34776(19) 0.0879(18) Uani 1 1 d . U . . .
H107 H 0.595297 0.569372 0.362154 0.106 Uiso 1 1 calc R U . . .
C102 C 0.8716(6) 1.0318(5) 0.4179(2) 0.101(2) Uani 1 1 d . U . . .
C101 C 0.7192(5) 0.8436(4) 0.40102(16) 0.0824(17) Uani 1 1 d . U . . .
H101 H 0.689858 0.808207 0.415504 0.099 Uiso 1 1 calc R U . . .
C74 C 0.6136(4) 0.8031(4) 0.16221(16) 0.0668(14) Uani 1 1 d . U . . .
H74 H 0.611377 0.792063 0.136196 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6651(5) 0.9504(5) -0.02395(18) 0.0947(19) Uani 1 1 d . U . . .
H12 H 0.651313 0.947808 -0.050789 0.114 Uiso 1 1 calc R U . . .
C23 C 1.0056(4) 1.2067(4) 0.21171(18) 0.0790(16) Uani 1 1 d . U . . .
C71 C 0.4476(4) 0.6466(4) 0.17879(16) 0.0659(14) Uani 1 1 d . U . . .
C76 C 0.4747(5) 0.5857(4) 0.10946(17) 0.0773(16) Uani 1 1 d . U . . .
C13 C 0.7360(5) 0.9935(5) -0.00668(17) 0.0882(18) Uani 1 1 d . U . . .
H13 H 0.771185 1.019523 -0.021821 0.106 Uiso 1 1 calc R U . . .
C94 C 0.6564(4) 0.7453(4) 0.30401(16) 0.0690(14) Uani 1 1 d . U . . .
C70 C 0.4313(4) 0.6824(4) 0.21433(16) 0.0667(14) Uani 1 1 d . U . . .
C27 C 0.8511(6) 1.2898(5) 0.1062(2) 0.108(2) Uani 1 1 d . U . . .
C91 C 0.4438(5) 0.8548(5) 0.3364(2) 0.106(3) Uani 1 1 d . U . . .
H91A H 0.500127 0.826616 0.344263 0.160 Uiso 1 1 calc R U . . .
H91B H 0.425769 0.878129 0.358657 0.160 Uiso 1 1 calc R U . . .
H91C H 0.448921 0.900410 0.318723 0.160 Uiso 1 1 calc R U . . .
C28 C 0.9153(6) 1.3400(5) 0.1276(2) 0.107(2) Uani 1 1 d . U . . .
H28 H 0.923567 1.395511 0.119089 0.129 Uiso 1 1 calc R U . . .
C22 C 0.9747(5) 1.1431(5) 0.23047(18) 0.0841(17) Uani 1 1 d . U . . .
C53 C 1.0202(6) 1.0758(7) 0.0894(3) 0.095(2) Uani 0.769(8) 1 d D U P B 1
C108 C 0.6164(4) 0.5966(4) 0.30914(18) 0.0772(16) Uani 1 1 d . U . . .
C78 C 0.4009(4) 0.5795(4) 0.16123(17) 0.0770(16) Uani 1 1 d . U . . .
H78 H 0.358405 0.553586 0.172643 0.092 Uiso 1 1 calc R U . . .
C61 C 0.5631(6) 0.7695(5) -0.0320(2) 0.118(3) Uani 1 1 d . U . . .
H61A H 0.584178 0.771488 -0.055617 0.177 Uiso 1 1 calc R U . . .
H61B H 0.514814 0.729408 -0.034581 0.177 Uiso 1 1 calc R U . . .
H61C H 0.610320 0.751338 -0.011327 0.177 Uiso 1 1 calc R U . . .
C37 C 1.0280(4) 1.1144(5) 0.26578(19) 0.0882(18) Uani 1 1 d . U . . .
H37 H 1.008476 1.067343 0.278023 0.106 Uiso 1 1 calc R U . . .
C29 C 0.9656(6) 1.3132(5) 0.1598(2) 0.106(2) Uani 1 1 d . U . . .
H29 H 1.011887 1.348337 0.172029 0.127 Uiso 1 1 calc R U . . .
C16 C 0.8683(6) 1.0369(7) 0.0911(2) 0.082(2) Uani 0.769(8) 1 d D U P B 1
C89 C 0.4721(4) 0.7776(4) 0.26783(16) 0.0713(15) Uani 1 1 d . U . . .
H89 H 0.510175 0.818946 0.281251 0.086 Uiso 1 1 calc R U . . .
C63 C 0.4900(6) 0.8991(5) -0.0607(2) 0.110(3) Uani 1 1 d . U . . .
H63A H 0.471998 0.956573 -0.055979 0.164 Uiso 1 1 calc R U . . .
H63B H 0.439120 0.866288 -0.072953 0.164 Uiso 1 1 calc R U . . .
H63C H 0.532096 0.901000 -0.077190 0.164 Uiso 1 1 calc R U . . .
C110 C 0.5923(5) 0.5079(4) 0.2924(2) 0.0871(18) Uani 1 1 d D U . . .
C75 C 0.5233(4) 0.6524(4) 0.12686(16) 0.0693(15) Uani 1 1 d . U . . .
H75 H 0.566229 0.677083 0.115293 0.083 Uiso 1 1 calc R U . . .
C109 C 0.6344(4) 0.6627(4) 0.28833(17) 0.0714(15) Uani 1 1 d . U . . .
H109 H 0.632314 0.654148 0.262148 0.086 Uiso 1 1 calc R U . . .
C62 C 0.4650(5) 0.8515(6) 0.00135(19) 0.102(2) Uani 1 1 d . U . . .
H62A H 0.489156 0.819231 0.024258 0.153 Uiso 1 1 calc R U . . .
H62B H 0.412985 0.822988 -0.012722 0.153 Uiso 1 1 calc R U . . .
H62C H 0.449657 0.908292 0.008383 0.153 Uiso 1 1 calc R U . . .
C34 C 1.0826(5) 1.2495(5) 0.2297(2) 0.0932(19) Uani 1 1 d . U . . .
H34 H 1.100705 1.298488 0.218367 0.112 Uiso 1 1 calc R U . . .
C111 C 0.6619(8) 0.4428(6) 0.3128(3) 0.108(3) Uani 0.769(9) 1 d D U P C 1
H11A H 0.665106 0.445196 0.340181 0.162 Uiso 0.769(9) 1 calc R U P C 1
H11B H 0.718771 0.456875 0.307481 0.162 Uiso 0.769(9) 1 calc R U P C 1
H11C H 0.645220 0.385823 0.303597 0.162 Uiso 0.769(9) 1 calc R U P C 1
C88 C 0.3966(4) 0.7537(4) 0.28174(17) 0.0751(15) Uani 1 1 d . U . . .
C80 C 0.4417(13) 0.4751(9) 0.0596(4) 0.095(4) Uani 0.543(13) 1 d D U P D 1
H80A H 0.464243 0.431538 0.078316 0.143 Uiso 0.543(13) 1 calc R U P D 1
H80B H 0.449324 0.456985 0.034604 0.143 Uiso 0.543(13) 1 calc R U P D 1
H80C H 0.379780 0.484023 0.058991 0.143 Uiso 0.543(13) 1 calc R U P D 1
C87 C 0.3444(4) 0.6954(4) 0.26208(19) 0.0826(17) Uani 1 1 d . U . . .
H87 H 0.295291 0.677154 0.271350 0.099 Uiso 1 1 calc R U . . .
C26 C 0.8365(5) 1.2104(4) 0.12178(19) 0.0874(18) Uani 1 1 d . U . . .
H26 H 0.791933 1.174706 0.108469 0.105 Uiso 1 1 calc R U . . .
C93 C 0.2855(5) 0.8280(5) 0.3081(2) 0.106(2) Uani 1 1 d . U . . .
H93A H 0.269434 0.847448 0.331478 0.159 Uiso 1 1 calc R U . . .
H93B H 0.244667 0.784355 0.296331 0.159 Uiso 1 1 calc R U . . .
H93C H 0.283430 0.875647 0.290665 0.159 Uiso 1 1 calc R U . . .
C86 C 0.3591(4) 0.6600(4) 0.22832(19) 0.0822(17) Uani 1 1 d . U . . .
H86 H 0.318950 0.620204 0.214969 0.099 Uiso 1 1 calc R U . . .
C55 C 0.9098(6) 1.0539(6) 0.0313(3) 0.089(2) Uani 0.769(8) 1 d D U P B 1
H55 H 0.895610 1.053822 0.004442 0.107 Uiso 0.769(8) 1 calc R U P B 1
C35 C 1.1321(5) 1.2198(5) 0.2641(2) 0.102(2) Uani 1 1 d . U . . .
H35 H 1.185052 1.247471 0.274789 0.123 Uiso 1 1 calc R U . . .
C92 C 0.3800(6) 0.7169(6) 0.3465(2) 0.116(3) Uani 1 1 d . U . . .
H92A H 0.439548 0.695530 0.353792 0.174 Uiso 1 1 calc R U . . .
H92B H 0.341476 0.671454 0.334704 0.174 Uiso 1 1 calc R U . . .
H92C H 0.360761 0.737390 0.368945 0.174 Uiso 1 1 calc R U . . .
C41 C 1.2514(7) 1.0989(9) 0.3093(4) 0.128(4) Uani 0.763(9) 1 d D U P A 1
H41A H 1.296154 1.099950 0.332599 0.192 Uiso 0.763(9) 1 calc R U P A 1
H41B H 1.265365 1.140729 0.291498 0.192 Uiso 0.763(9) 1 calc R U P A 1
H41C H 1.249169 1.042642 0.297885 0.192 Uiso 0.763(9) 1 calc R U P A 1
C114 C 0.5049(7) 0.4855(7) 0.2968(4) 0.110(3) Uani 0.769(9) 1 d D U P C 1
H11D H 0.494478 0.425493 0.291112 0.165 Uiso 0.769(9) 1 calc R U P C 1
H11E H 0.462132 0.519272 0.279322 0.165 Uiso 0.769(9) 1 calc R U P C 1
H11F H 0.499409 0.496783 0.322826 0.165 Uiso 0.769(9) 1 calc R U P C 1
C40 C 1.1783(8) 1.1885(8) 0.3478(3) 0.113(3) Uani 0.763(9) 1 d D U P A 1
H40A H 1.124524 1.201000 0.356315 0.169 Uiso 0.763(9) 1 calc R U P A 1
H40B H 1.198436 1.239357 0.336822 0.169 Uiso 0.763(9) 1 calc R U P A 1
H40C H 1.222904 1.169780 0.369369 0.169 Uiso 0.763(9) 1 calc R U P A 1
C116 C 0.5984(9) 0.5062(6) 0.2508(3) 0.108(3) Uani 0.769(9) 1 d D U P C 1
H11G H 0.655545 0.527038 0.248223 0.162 Uiso 0.769(9) 1 calc R U P C 1
H11H H 0.552980 0.542182 0.236100 0.162 Uiso 0.769(9) 1 calc R U P C 1
H11I H 0.590682 0.448196 0.241250 0.162 Uiso 0.769(9) 1 calc R U P C 1
C15 C 0.8466(6) 1.0312(6) 0.0517(2) 0.080(2) Uani 0.769(8) 1 d D U P B 1
C54 C 0.9917(7) 1.0763(7) 0.0497(3) 0.097(2) Uani 0.769(8) 1 d D U P B 1
H54 H 1.031906 1.093187 0.034793 0.117 Uiso 0.769(8) 1 calc R U P B 1
C103 C 0.9132(8) 1.0862(7) 0.3912(3) 0.155(4) Uani 1 1 d . U . . .
H10A H 0.944487 1.133381 0.405375 0.233 Uiso 1 1 calc R U . . .
H10B H 0.867728 1.108026 0.370715 0.233 Uiso 1 1 calc R U . . .
H10C H 0.953882 1.051721 0.380515 0.233 Uiso 1 1 calc R U . . .
C105 C 0.9495(7) 0.9864(8) 0.4435(3) 0.178(5) Uani 1 1 d . U . . .
H10D H 0.981793 0.954470 0.427720 0.267 Uiso 1 1 calc R U . . .
H10E H 0.927941 0.947678 0.460584 0.267 Uiso 1 1 calc R U . . .
H10F H 0.987905 1.028265 0.458363 0.267 Uiso 1 1 calc R U . . .
C83 C 0.5875(9) 0.5376(12) 0.0744(4) 0.101(4) Uani 0.543(13) 1 d D U P D 1
H83A H 0.620333 0.588452 0.083872 0.152 Uiso 0.543(13) 1 calc R U P D 1
H83B H 0.599790 0.522043 0.049842 0.152 Uiso 0.543(13) 1 calc R U P D 1
H83C H 0.604807 0.491247 0.092397 0.152 Uiso 0.543(13) 1 calc R U P D 1
C104 C 0.8254(7) 1.0828(6) 0.4425(3) 0.148(4) Uani 1 1 d . U . . .
H10G H 0.866529 1.121593 0.458006 0.222 Uiso 1 1 calc R U . . .
H10H H 0.800915 1.044929 0.459032 0.222 Uiso 1 1 calc R U . . .
H10I H 0.778517 1.115102 0.426647 0.222 Uiso 1 1 calc R U . . .
C33 C 0.7740(9) 1.4084(6) 0.0694(3) 0.171(4) Uani 1 1 d . U . . .
H33A H 0.745630 1.427002 0.043926 0.256 Uiso 1 1 calc R U . . .
H33B H 0.827223 1.441146 0.078038 0.256 Uiso 1 1 calc R U . . .
H33C H 0.734560 1.417145 0.086722 0.256 Uiso 1 1 calc R U . . .
C32 C 0.8611(8) 1.3078(8) 0.0403(3) 0.164(4) Uani 1 1 d . U . . .
H32A H 0.877005 1.248287 0.039135 0.247 Uiso 1 1 calc R U . . .
H32B H 0.913512 1.341382 0.049593 0.247 Uiso 1 1 calc R U . . .
H32C H 0.832864 1.327358 0.015040 0.247 Uiso 1 1 calc R U . . .
C85 C 0.4540(14) 0.6220(10) 0.0414(4) 0.105(4) Uani 0.543(13) 1 d D U P D 1
H85A H 0.396332 0.639395 0.044708 0.157 Uiso 0.543(13) 1 calc R U P D 1
H85B H 0.449619 0.599391 0.015821 0.157 Uiso 0.543(13) 1 calc R U P D 1
H85C H 0.493111 0.670768 0.044995 0.157 Uiso 0.543(13) 1 calc R U P D 1
C59 C 1.1723(8) 1.0375(10) 0.0924(4) 0.160(5) Uani 0.769(8) 1 d D U P B 1
H59A H 1.231450 1.048731 0.106468 0.239 Uiso 0.769(8) 1 calc R U P B 1
H59B H 1.169014 1.048601 0.065419 0.239 Uiso 0.769(8) 1 calc R U P B 1
H59C H 1.157382 0.978474 0.095815 0.239 Uiso 0.769(8) 1 calc R U P B 1
C58 C 1.1184(8) 1.1981(9) 0.1010(4) 0.145(4) Uani 0.769(8) 1 d D U P B 1
H58A H 1.087621 1.229877 0.117411 0.217 Uiso 0.769(8) 1 calc R U P B 1
H58B H 1.094416 1.212464 0.074523 0.217 Uiso 0.769(8) 1 calc R U P B 1
H58C H 1.180292 1.212532 0.107250 0.217 Uiso 0.769(8) 1 calc R U P B 1
C82 C 0.4124(13) 0.5820(15) 0.0400(5) 0.107(5) Uani 0.457(13) 1 d D U P D 2
H82A H 0.406514 0.643459 0.040544 0.161 Uiso 0.457(13) 1 calc R U P D 2
H82B H 0.421408 0.564506 0.015053 0.161 Uiso 0.457(13) 1 calc R U P D 2
H82C H 0.359479 0.555550 0.044776 0.161 Uiso 0.457(13) 1 calc R U P D 2
C81 C 0.5019(19) 0.4630(9) 0.0707(6) 0.112(5) Uani 0.457(13) 1 d D U P D 2
H81A H 0.561698 0.449704 0.083422 0.168 Uiso 0.457(13) 1 calc R U P D 2
H81B H 0.491066 0.441576 0.044739 0.168 Uiso 0.457(13) 1 calc R U P D 2
H81C H 0.461385 0.436552 0.084413 0.168 Uiso 0.457(13) 1 calc R U P D 2
C84 C 0.5709(12) 0.5926(13) 0.0575(5) 0.099(5) Uani 0.457(13) 1 d D U P D 2
H84A H 0.561415 0.652785 0.051966 0.149 Uiso 0.457(13) 1 calc R U P D 2
H84B H 0.580097 0.563267 0.034814 0.149 Uiso 0.457(13) 1 calc R U P D 2
H84C H 0.622228 0.585470 0.077909 0.149 Uiso 0.457(13) 1 calc R U P D 2
C113 C 0.560(3) 0.455(2) 0.3197(9) 0.105(6) Uani 0.231(9) 1 d D U P C 2
H11J H 0.607808 0.439461 0.340290 0.158 Uiso 0.231(9) 1 calc R U P C 2
H11K H 0.532582 0.404464 0.307057 0.158 Uiso 0.231(9) 1 calc R U P C 2
H11L H 0.516334 0.487198 0.329981 0.158 Uiso 0.231(9) 1 calc R U P C 2
C112 C 0.518(2) 0.521(2) 0.2570(9) 0.110(6) Uani 0.231(9) 1 d D U P C 2
H11M H 0.532820 0.568820 0.242252 0.165 Uiso 0.231(9) 1 calc R U P C 2
H11N H 0.463790 0.532384 0.264981 0.165 Uiso 0.231(9) 1 calc R U P C 2
H11O H 0.512167 0.469916 0.241353 0.165 Uiso 0.231(9) 1 calc R U P C 2
C115 C 0.6756(18) 0.469(2) 0.2829(12) 0.106(6) Uani 0.231(9) 1 d D U P C 2
H11P H 0.709919 0.442140 0.305492 0.159 Uiso 0.231(9) 1 calc R U P C 2
H11Q H 0.710155 0.514001 0.274429 0.159 Uiso 0.231(9) 1 calc R U P C 2
H11R H 0.659577 0.427308 0.262753 0.159 Uiso 0.231(9) 1 calc R U P C 2
C48 C 1.0768(14) 1.1542(17) 0.0985(7) 0.111(3) Uani 0.231(8) 1 d D U P B 2
C49 C 1.1446(18) 1.151(2) 0.0717(9) 0.130(6) Uani 0.231(8) 1 d D U P B 2
H49A H 1.193257 1.188905 0.081575 0.195 Uiso 0.231(8) 1 calc R U P B 2
H49B H 1.166314 1.093257 0.070858 0.195 Uiso 0.231(8) 1 calc R U P B 2
H49C H 1.116229 1.168877 0.046197 0.195 Uiso 0.231(8) 1 calc R U P B 2
C51 C 1.1234(19) 1.132(2) 0.1380(7) 0.109(6) Uani 0.231(8) 1 d D U P B 2
H51A H 1.169855 1.173382 0.146667 0.164 Uiso 0.231(8) 1 calc R U P B 2
H51B H 1.082221 1.133682 0.154970 0.164 Uiso 0.231(8) 1 calc R U P B 2
H51C H 1.148463 1.075723 0.138219 0.164 Uiso 0.231(8) 1 calc R U P B 2
C50 C 1.032(2) 1.2469(17) 0.1005(12) 0.152(8) Uani 0.231(8) 1 d D U P B 2
H50A H 1.076478 1.288318 0.111011 0.228 Uiso 0.231(8) 1 calc R U P B 2
H50B H 1.002463 1.264388 0.075047 0.228 Uiso 0.231(8) 1 calc R U P B 2
H50C H 0.989039 1.243495 0.116757 0.228 Uiso 0.231(8) 1 calc R U P B 2
C43 C 0.9487(11) 1.0687(19) 0.1060(5) 0.087(3) Uani 0.231(8) 1 d D U P B 2
H43 H 0.969438 1.060653 0.132365 0.104 Uiso 0.231(8) 1 calc R U P B 2
C44 C 1.0071(12) 1.0979(15) 0.0830(6) 0.096(3) Uani 0.231(8) 1 d D U P B 2
C45 C 0.9680(14) 1.1074(15) 0.0437(6) 0.096(3) Uani 0.231(8) 1 d D U P B 2
H45 H 1.003974 1.126617 0.027298 0.115 Uiso 0.231(8) 1 calc R U P B 2
C46 C 0.8852(14) 1.0913(15) 0.0284(5) 0.092(3) Uani 0.231(8) 1 d D U P B 2
H46 H 0.864974 1.099383 0.002033 0.110 Uiso 0.231(8) 1 calc R U P B 2
C47 C 0.8261(13) 1.0625(16) 0.0504(4) 0.085(3) Uani 0.231(8) 1 d D U P B 2
C42 C 0.8603(12) 1.052(2) 0.0895(4) 0.083(3) Uani 0.231(8) 1 d D U P B 2
C41A C 1.182(3) 1.0244(15) 0.3143(12) 0.126(7) Uani 0.237(9) 1 d D U P A 2
H41D H 1.169983 0.992994 0.335920 0.190 Uiso 0.237(9) 1 calc R U P A 2
H41E H 1.243942 1.017763 0.313475 0.190 Uiso 0.237(9) 1 calc R U P A 2
H41F H 1.146403 1.002456 0.290873 0.190 Uiso 0.237(9) 1 calc R U P A 2
C39A C 1.115(2) 1.121(3) 0.3502(8) 0.116(6) Uani 0.237(9) 1 d D U P A 2
H39D H 1.063109 1.084898 0.343693 0.173 Uiso 0.237(9) 1 calc R U P A 2
H39E H 1.153029 1.099263 0.373142 0.173 Uiso 0.237(9) 1 calc R U P A 2
H39F H 1.097193 1.178606 0.354535 0.173 Uiso 0.237(9) 1 calc R U P A 2
C40A C 1.232(2) 1.177(3) 0.3361(12) 0.128(7) Uani 0.237(9) 1 d D U P A 2
H40D H 1.219617 1.200383 0.359374 0.192 Uiso 0.237(9) 1 calc R U P A 2
H40E H 1.237545 1.222667 0.318507 0.192 Uiso 0.237(9) 1 calc R U P A 2
H40F H 1.287011 1.145212 0.342018 0.192 Uiso 0.237(9) 1 calc R U P A 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
C4 C3 1.486(7) . ?
C4 C5 1.425(7) . ?
C4 C21 1.383(8) . ?
C8 C9 1.458(8) . ?
C8 C17 1.410(8) . ?
C8 C7 1.380(8) . ?
C9 C10 1.401(8) . ?
C9 C14 1.409(8) . ?
C3 C2 1.419(7) . ?
C3 C64 1.377(7) . ?
C24 C25 1.410(9) . ?
C24 C23 1.444(10) . ?
C24 C29 1.399(10) . ?
C90 C91 1.508(10) . ?
C90 C88 1.508(9) . ?
C90 C93 1.523(10) . ?
C90 C92 1.583(10) . ?
C106 H106 0.9500 . ?
C106 C95 1.427(9) . ?
C106 C107 1.357(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C38 1.471(13) . ?
C38 C36 1.488(11) . ?
C38 C41 1.553(13) . ?
C38 C40 1.499(12) . ?
C38 C41A 1.57(2) . ?
C38 C39A 1.49(2) . ?
C38 C40A 1.47(2) . ?
C36 C37 1.399(9) . ?
C36 C35 1.369(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.537(14) . ?
C56 C53 1.418(12) . ?
C56 C59 1.576(15) . ?
C56 C58 1.639(17) . ?
C25 C19 1.489(9) . ?
C25 C26 1.399(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C30 1.445(12) . ?
C30 C27 1.526(11) . ?
C30 C33 1.470(13) . ?
C30 C32 1.598(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.440(10) . ?
C52 C16 1.434(10) . ?
C60 C11 1.535(10) . ?
C60 C61 1.535(11) . ?
C60 C63 1.530(10) . ?
C60 C62 1.512(9) . ?
C79 C76 1.568(9) . ?
C79 C80 1.478(13) . ?
C79 C83 1.543(14) . ?
C79 C85 1.512(14) . ?
C79 C82 1.515(15) . ?
C79 C81 1.466(15) . ?
C79 C84 1.566(15) . ?
C77 H77 0.9500 . ?
C77 C76 1.370(9) . ?
C77 C78 1.388(8) . ?
C69 C68 1.448(8) . ?
C69 C70 1.428(8) . ?
C69 C89 1.416(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.362(8) . ?
C98 C97 1.382(8) . ?
C20 C19 1.408(8) . ?
C20 C21 1.393(8) . ?
C20 C22 1.458(8) . ?
C65 C66 1.422(7) . ?
C65 C64 1.391(7) . ?
C65 C97 1.473(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(8) . ?
C19 C18 1.438(8) . ?
C67 C2 1.431(7) . ?
C67 C66 1.422(7) . ?
C67 C68 1.468(7) . ?
C5 C6 1.418(7) . ?
C5 C18 1.406(7) . ?
C2 C1 1.422(7) . ?
C1 C6 1.448(7) . ?
C1 C74 1.369(7) . ?
C99 C100 1.403(9) . ?
C99 C102 1.526(10) . ?
C66 C94 1.453(8) . ?
C64 H64 0.9500 . ?
C17 C18 1.459(8) . ?
C17 C16 1.488(9) . ?
C17 C42 1.482(14) . ?
C6 C7 1.389(7) . ?
C73 C68 1.406(7) . ?
C73 C72 1.452(7) . ?
C73 C74 1.406(8) . ?
C72 C71 1.399(8) . ?
C72 C75 1.421(8) . ?
C7 H7 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.366(9) . ?
C96 C95 1.463(8) . ?
C96 C97 1.391(8) . ?
C96 C101 1.407(8) . ?
C14 C13 1.383(8) . ?
C14 C15 1.478(10) . ?
C14 C47 1.474(16) . ?
C11 C12 1.414(9) . ?
C21 H21 0.9500 . ?
C95 C94 1.406(8) . ?
C107 H107 0.9500 . ?
C107 C108 1.422(9) . ?
C102 C103 1.537(12) . ?
C102 C105 1.551(13) . ?
C102 C104 1.499(11) . ?
C101 H101 0.9500 . ?
C74 H74 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.346(9) . ?
C23 C22 1.361(9) . ?
C23 C34 1.422(9) . ?
C71 C70 1.475(8) . ?
C71 C78 1.371(8) . ?
C76 C75 1.379(8) . ?
C13 H13 0.9500 . ?
C94 C109 1.441(8) . ?
C70 C86 1.383(8) . ?
C27 C28 1.389(10) . ?
C27 C26 1.418(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.333(10) . ?
C22 C37 1.447(9) . ?
C53 C54 1.414(12) . ?
C108 C110 1.548(9) . ?
C108 C109 1.353(8) . ?
C78 H78 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C37 H37 0.9500 . ?
C29 H29 0.9500 . ?
C16 C15 1.400(10) . ?
C89 H89 0.9500 . ?
C89 C88 1.434(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C110 C111 1.573(11) . ?
C110 C114 1.461(11) . ?
C110 C116 1.528(11) . ?
C110 C113 1.464(19) . ?
C110 C112 1.55(2) . ?
C110 C115 1.55(2) . ?
C75 H75 0.9500 . ?
C109 H109 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.405(10) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C88 C87 1.338(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C87 H87 0.9500 . ?
C87 C86 1.405(9) . ?
C26 H26 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C86 H86 0.9500 . ?
C55 H55 0.9500 . ?
C55 C15 1.402(10) . ?
C55 C54 1.368(12) . ?
C35 H35 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C54 H54 0.9500 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C48 C49 1.58(2) . ?
C48 C51 1.50(2) . ?
C48 C50 1.64(3) . ?
C48 C44 1.435(17) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.439(16) . ?
C43 C42 1.420(15) . ?
C44 C45 1.434(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.330(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.418(16) . ?
C47 C42 1.417(16) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C4 C3 120.6(5) . . ?
C21 C4 C3 121.0(5) . . ?
C21 C4 C5 118.3(5) . . ?
C17 C8 C9 120.3(5) . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 C17 118.8(5) . . ?
C10 C9 C8 122.7(5) . . ?
C10 C9 C14 117.6(5) . . ?
C14 C9 C8 119.7(6) . . ?
C2 C3 C4 119.5(4) . . ?
C64 C3 C4 121.5(5) . . ?
C64 C3 C2 119.0(5) . . ?
C25 C24 C23 119.6(6) . . ?
C29 C24 C25 116.8(7) . . ?
C29 C24 C23 123.6(7) . . ?
C91 C90 C93 112.8(7) . . ?
C91 C90 C92 105.7(7) . . ?
C88 C90 C91 114.2(6) . . ?
C88 C90 C93 108.5(6) . . ?
C88 C90 C92 106.5(6) . . ?
C93 C90 C92 108.8(6) . . ?
C95 C106 H106 119.6 . . ?
C107 C106 H106 119.6 . . ?
C107 C106 C95 120.8(6) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
C39 C38 C36 113.9(8) . . ?
C39 C38 C41 113.1(10) . . ?
C39 C38 C40 107.0(10) . . ?
C36 C38 C41 106.2(8) . . ?
C36 C38 C40 110.4(8) . . ?
C36 C38 C41A 110.1(16) . . ?
C40 C38 C41 106.0(8) . . ?
C39A C38 C36 111.8(16) . . ?
C39A C38 C41A 103(2) . . ?
C40A C38 C36 115(2) . . ?
C40A C38 C41A 119(3) . . ?
C40A C38 C39A 97(3) . . ?
C37 C36 C38 122.5(7) . . ?
C35 C36 C38 121.3(7) . . ?
C35 C36 C37 116.1(7) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
C57 C56 C59 106.5(10) . . ?
C57 C56 C58 105.0(9) . . ?
C53 C56 C57 113.0(9) . . ?
C53 C56 C59 109.7(9) . . ?
C53 C56 C58 107.0(10) . . ?
C59 C56 C58 115.7(9) . . ?
C24 C25 C19 119.0(6) . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 C19 120.9(6) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C31 C30 C27 113.1(7) . . ?
C31 C30 C33 115.6(10) . . ?
C31 C30 C32 106.0(8) . . ?
C27 C30 C32 102.4(8) . . ?
C33 C30 C27 111.1(8) . . ?
C33 C30 C32 107.5(9) . . ?
C53 C52 H52 120.2 . . ?
C16 C52 H52 120.2 . . ?
C16 C52 C53 119.6(8) . . ?
C61 C60 C11 108.6(7) . . ?
C63 C60 C11 110.2(6) . . ?
C63 C60 C61 107.7(6) . . ?
C62 C60 C11 110.6(5) . . ?
C62 C60 C61 110.9(7) . . ?
C62 C60 C63 108.9(7) . . ?
C80 C79 C76 109.6(8) . . ?
C80 C79 C83 108.7(11) . . ?
C80 C79 C85 109.3(11) . . ?
C83 C79 C76 107.3(7) . . ?
C85 C79 C76 107.4(8) . . ?
C85 C79 C83 114.4(11) . . ?
C82 C79 C76 108.4(10) . . ?
C82 C79 C84 105.2(12) . . ?
C81 C79 C76 109.9(9) . . ?
C81 C79 C82 112.2(13) . . ?
C81 C79 C84 105.6(14) . . ?
C84 C79 C76 115.4(8) . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 121.0(6) . . ?
C78 C77 H77 119.5 . . ?
C70 C69 C68 119.9(5) . . ?
C89 C69 C68 122.3(5) . . ?
C89 C69 C70 117.6(5) . . ?
C99 C98 H98 118.1 . . ?
C99 C98 C97 123.7(6) . . ?
C97 C98 H98 118.1 . . ?
C19 C20 C22 118.5(5) . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 C22 121.7(5) . . ?
C66 C65 C97 120.3(5) . . ?
C64 C65 C66 118.3(5) . . ?
C64 C65 C97 121.4(5) . . ?
C9 C10 H10 117.7 . . ?
C11 C10 C9 124.7(6) . . ?
C11 C10 H10 117.7 . . ?
C20 C19 C25 115.3(5) . . ?
C20 C19 C18 118.4(5) . . ?
C18 C19 C25 124.9(5) . . ?
C2 C67 C68 117.3(4) . . ?
C66 C67 C2 118.0(5) . . ?
C66 C67 C68 124.8(5) . . ?
C6 C5 C4 118.5(5) . . ?
C18 C5 C4 120.4(5) . . ?
C18 C5 C6 121.1(5) . . ?
C3 C2 C67 119.9(4) . . ?
C3 C2 C1 119.1(5) . . ?
C1 C2 C67 120.9(5) . . ?
C2 C1 C6 121.0(5) . . ?
C74 C1 C2 117.7(5) . . ?
C74 C1 C6 121.3(5) . . ?
C98 C99 C100 117.3(6) . . ?
C98 C99 C102 123.2(7) . . ?
C100 C99 C102 119.6(6) . . ?
C65 C66 C67 119.9(5) . . ?
C65 C66 C94 116.5(5) . . ?
C67 C66 C94 123.2(5) . . ?
C3 C64 C65 122.8(5) . . ?
C3 C64 H64 118.6 . . ?
C65 C64 H64 118.6 . . ?
C8 C17 C18 118.7(5) . . ?
C8 C17 C16 116.8(6) . . ?
C8 C17 C42 118.1(8) . . ?
C18 C17 C16 122.2(6) . . ?
C18 C17 C42 122.9(7) . . ?
C5 C6 C1 120.9(5) . . ?
C7 C6 C5 117.4(5) . . ?
C7 C6 C1 121.7(5) . . ?
C68 C73 C72 120.1(5) . . ?
C68 C73 C74 119.2(5) . . ?
C74 C73 C72 120.6(5) . . ?
C69 C68 C67 124.5(5) . . ?
C73 C68 C69 117.5(5) . . ?
C73 C68 C67 117.4(5) . . ?
C71 C72 C73 119.8(5) . . ?
C71 C72 C75 118.7(5) . . ?
C75 C72 C73 121.3(5) . . ?
C8 C7 C6 123.8(5) . . ?
C8 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C99 C100 H100 119.4 . . ?
C101 C100 C99 121.1(6) . . ?
C101 C100 H100 119.4 . . ?
C19 C18 C17 123.1(5) . . ?
C5 C18 C19 118.7(5) . . ?
C5 C18 C17 118.1(5) . . ?
C97 C96 C95 118.9(5) . . ?
C97 C96 C101 119.1(6) . . ?
C101 C96 C95 121.7(6) . . ?
C9 C14 C15 118.1(6) . . ?
C9 C14 C47 118.5(8) . . ?
C13 C14 C9 117.9(6) . . ?
C13 C14 C15 122.7(6) . . ?
C13 C14 C47 122.0(8) . . ?
C10 C11 C60 123.5(6) . . ?
C10 C11 C12 115.3(6) . . ?
C12 C11 C60 121.1(6) . . ?
C4 C21 C20 122.0(5) . . ?
C4 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C106 C95 C96 121.5(5) . . ?
C94 C95 C106 118.3(6) . . ?
C94 C95 C96 119.9(5) . . ?
C98 C97 C65 122.0(5) . . ?
C98 C97 C96 118.3(5) . . ?
C96 C97 C65 119.6(5) . . ?
C106 C107 H107 119.1 . . ?
C106 C107 C108 121.9(6) . . ?
C108 C107 H107 119.1 . . ?
C99 C102 C103 113.3(6) . . ?
C99 C102 C105 106.5(7) . . ?
C103 C102 C105 104.4(8) . . ?
C104 C102 C99 110.5(7) . . ?
C104 C102 C103 113.2(8) . . ?
C104 C102 C105 108.4(8) . . ?
C100 C101 C96 120.2(6) . . ?
C100 C101 H101 119.9 . . ?
C96 C101 H101 119.9 . . ?
C1 C74 C73 123.4(5) . . ?
C1 C74 H74 118.3 . . ?
C73 C74 H74 118.3 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C22 C23 C24 118.7(6) . . ?
C22 C23 C34 119.0(6) . . ?
C34 C23 C24 121.9(6) . . ?
C72 C71 C70 118.7(5) . . ?
C78 C71 C72 119.4(6) . . ?
C78 C71 C70 121.9(5) . . ?
C77 C76 C79 122.2(6) . . ?
C77 C76 C75 119.0(6) . . ?
C75 C76 C79 118.8(6) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 C14 122.7(7) . . ?
C12 C13 H13 118.6 . . ?
C95 C94 C66 120.0(5) . . ?
C95 C94 C109 117.9(5) . . ?
C109 C94 C66 122.1(5) . . ?
C69 C70 C71 119.0(5) . . ?
C86 C70 C69 119.3(5) . . ?
C86 C70 C71 121.7(5) . . ?
C28 C27 C30 122.8(7) . . ?
C28 C27 C26 116.5(7) . . ?
C26 C27 C30 120.6(7) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.4(8) . . ?
C29 C28 H28 118.8 . . ?
C23 C22 C20 121.0(6) . . ?
C23 C22 C37 118.1(6) . . ?
C37 C22 C20 119.7(6) . . ?
C56 C53 C52 121.9(9) . . ?
C56 C53 C54 122.3(9) . . ?
C54 C53 C52 115.8(8) . . ?
C107 C108 C110 119.4(6) . . ?
C109 C108 C107 117.2(6) . . ?
C109 C108 C110 123.3(6) . . ?
C77 C78 H78 119.5 . . ?
C71 C78 C77 121.0(6) . . ?
C71 C78 H78 119.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C36 C37 C22 123.4(7) . . ?
C36 C37 H37 118.3 . . ?
C22 C37 H37 118.3 . . ?
C24 C29 H29 118.5 . . ?
C28 C29 C24 122.9(8) . . ?
C28 C29 H29 118.5 . . ?
C52 C16 C17 120.1(6) . . ?
C15 C16 C52 121.4(7) . . ?
C15 C16 C17 118.5(7) . . ?
C69 C89 H89 119.0 . . ?
C69 C89 C88 122.1(6) . . ?
C88 C89 H89 119.0 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C108 C110 C111 108.8(6) . . ?
C108 C110 C112 106.4(13) . . ?
C108 C110 C115 107.2(14) . . ?
C114 C110 C108 109.8(7) . . ?
C114 C110 C111 111.7(8) . . ?
C114 C110 C116 110.9(8) . . ?
C116 C110 C108 109.9(6) . . ?
C116 C110 C111 105.7(8) . . ?
C113 C110 C108 110.2(15) . . ?
C113 C110 C112 109(2) . . ?
C113 C110 C115 111(2) . . ?
C115 C110 C112 113(2) . . ?
C72 C75 H75 119.5 . . ?
C76 C75 C72 120.9(6) . . ?
C76 C75 H75 119.5 . . ?
C94 C109 H109 118.5 . . ?
C108 C109 C94 123.1(6) . . ?
C108 C109 H109 118.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C23 C34 H34 119.7 . . ?
C35 C34 C23 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C89 C88 C90 121.5(6) . . ?
C87 C88 C90 121.2(6) . . ?
C87 C88 C89 117.3(6) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C88 C87 H87 118.5 . . ?
C88 C87 C86 123.0(6) . . ?
C86 C87 H87 118.5 . . ?
C25 C26 C27 121.2(7) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C70 C86 C87 120.7(6) . . ?
C70 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C15 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C15 120.8(8) . . ?
C36 C35 C34 122.3(7) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C110 C114 H11D 109.5 . . ?
C110 C114 H11E 109.5 . . ?
C110 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C110 C116 H11G 109.5 . . ?
C110 C116 H11H 109.5 . . ?
C110 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C16 C15 C14 120.7(7) . . ?
C16 C15 C55 118.0(8) . . ?
C55 C15 C14 121.3(7) . . ?
C53 C54 H54 118.0 . . ?
C55 C54 C53 124.0(8) . . ?
C55 C54 H54 118.0 . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C105 H10D 109.5 . . ?
C102 C105 H10E 109.5 . . ?
C102 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C110 C113 H11J 109.5 . . ?
C110 C113 H11K 109.5 . . ?
C110 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C110 C112 H11M 109.5 . . ?
C110 C112 H11N 109.5 . . ?
C110 C112 H11O 109.5 . . ?
H11M C112 H11N 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
C110 C115 H11P 109.5 . . ?
C110 C115 H11Q 109.5 . . ?
C110 C115 H11R 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C49 C48 C50 114.1(17) . . ?
C51 C48 C49 108.4(17) . . ?
C51 C48 C50 107.1(16) . . ?
C44 C48 C49 107.4(15) . . ?
C44 C48 C51 114.2(17) . . ?
C44 C48 C50 105.8(16) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(13) . . ?
C48 C44 C43 120.1(13) . . ?
C48 C44 C45 117.2(14) . . ?
C45 C44 C43 114.4(12) . . ?
C44 C45 H45 117.6 . . ?
C46 C45 C44 124.8(14) . . ?
C46 C45 H45 117.6 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.1(15) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C14 116.6(12) . . ?
C42 C47 C14 116.9(11) . . ?
C42 C47 C46 116.2(13) . . ?
C43 C42 C17 121.4(12) . . ?
C47 C42 C17 116.6(11) . . ?
C47 C42 C43 122.1(12) . . ?
C38 C41A H41D 109.5 . . ?
C38 C41A H41E 109.5 . . ?
C38 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C38 C39A H39D 109.5 . . ?
C38 C39A H39E 109.5 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 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
C4 C3 C2 C67 176.1(5) . . . . ?
C4 C3 C2 C1 -0.6(7) . . . . ?
C4 C3 C64 C65 -170.8(5) . . . . ?
C4 C5 C6 C1 -3.0(8) . . . . ?
C4 C5 C6 C7 176.2(5) . . . . ?
C4 C5 C18 C19 -7.6(8) . . . . ?
C4 C5 C18 C17 171.0(5) . . . . ?
C8 C9 C10 C11 179.8(7) . . . . ?
C8 C9 C14 C13 -179.0(6) . . . . ?
C8 C9 C14 C15 13.2(10) . . . . ?
C8 C9 C14 C47 -13.0(15) . . . . ?
C8 C17 C18 C19 -166.1(6) . . . . ?
C8 C17 C18 C5 15.4(8) . . . . ?
C8 C17 C16 C52 -154.0(8) . . . . ?
C8 C17 C16 C15 25.1(12) . . . . ?
C8 C17 C42 C43 -152.0(10) . . . . ?
C8 C17 C42 C47 29(2) . . . . ?
C9 C8 C17 C18 173.2(6) . . . . ?
C9 C8 C17 C16 -24.0(10) . . . . ?
C9 C8 C17 C42 -12.5(17) . . . . ?
C9 C8 C7 C6 173.4(6) . . . . ?
C9 C10 C11 C60 179.6(7) . . . . ?
C9 C10 C11 C12 -0.1(11) . . . . ?
C9 C14 C13 C12 -1.5(11) . . . . ?
C9 C14 C15 C16 -11.8(12) . . . . ?
C9 C14 C15 C55 167.7(8) . . . . ?
C9 C14 C47 C46 173.2(12) . . . . ?
C9 C14 C47 C42 29(2) . . . . ?
C3 C4 C5 C6 -3.1(8) . . . . ?
C3 C4 C5 C18 178.1(5) . . . . ?
C3 C4 C21 C20 -173.3(6) . . . . ?
C3 C2 C1 C6 -5.5(8) . . . . ?
C3 C2 C1 C74 171.6(5) . . . . ?
C24 C25 C19 C20 23.1(9) . . . . ?
C24 C25 C19 C18 -171.1(6) . . . . ?
C24 C25 C26 C27 -0.8(11) . . . . ?
C24 C23 C22 C20 12.1(10) . . . . ?
C24 C23 C22 C37 179.5(7) . . . . ?
C24 C23 C34 C35 -179.8(7) . . . . ?
C90 C88 C87 C86 178.3(7) . . . . ?
C106 C95 C94 C66 172.3(6) . . . . ?
C106 C95 C94 C109 -7.7(10) . . . . ?
C106 C107 C108 C110 175.0(7) . . . . ?
C106 C107 C108 C109 -8.5(11) . . . . ?
C39 C38 C36 C37 -3.7(13) . . . . ?
C39 C38 C36 C35 178.6(10) . . . . ?
C38 C36 C37 C22 -178.0(7) . . . . ?
C38 C36 C35 C34 177.7(8) . . . . ?
C57 C56 C53 C52 6.4(15) . . . . ?
C57 C56 C53 C54 -175.5(10) . . . . ?
C56 C53 C54 C55 177.9(11) . . . . ?
C25 C24 C23 C22 -18.5(10) . . . . ?
C25 C24 C23 C34 169.4(7) . . . . ?
C25 C24 C29 C28 2.6(12) . . . . ?
C25 C19 C18 C5 -148.1(6) . . . . ?
C25 C19 C18 C17 33.3(9) . . . . ?
C31 C30 C27 C28 -169.9(10) . . . . ?
C31 C30 C27 C26 7.6(13) . . . . ?
C30 C27 C28 C29 -177.2(9) . . . . ?
C30 C27 C26 C25 -179.6(8) . . . . ?
C52 C53 C54 C55 -3.9(15) . . . . ?
C52 C16 C15 C14 171.7(8) . . . . ?
C52 C16 C15 C55 -7.8(14) . . . . ?
C60 C11 C12 C13 -177.8(7) . . . . ?
C79 C76 C75 C72 177.6(6) . . . . ?
C77 C76 C75 C72 -2.1(10) . . . . ?
C69 C70 C86 C87 0.5(10) . . . . ?
C69 C89 C88 C90 179.3(6) . . . . ?
C69 C89 C88 C87 -0.1(10) . . . . ?
C98 C99 C100 C101 -0.9(10) . . . . ?
C98 C99 C102 C103 -1.6(11) . . . . ?
C98 C99 C102 C105 -115.9(8) . . . . ?
C98 C99 C102 C104 126.5(8) . . . . ?
C20 C19 C18 C5 17.3(8) . . . . ?
C20 C19 C18 C17 -161.2(6) . . . . ?
C20 C22 C37 C36 172.0(7) . . . . ?
C65 C66 C94 C95 25.0(8) . . . . ?
C65 C66 C94 C109 -155.0(6) . . . . ?
C10 C9 C14 C13 3.1(10) . . . . ?
C10 C9 C14 C15 -164.7(7) . . . . ?
C10 C9 C14 C47 169.1(13) . . . . ?
C10 C11 C12 C13 1.8(11) . . . . ?
C19 C25 C26 C27 179.6(7) . . . . ?
C19 C20 C21 C4 -1.3(10) . . . . ?
C19 C20 C22 C23 12.8(10) . . . . ?
C19 C20 C22 C37 -154.5(6) . . . . ?
C67 C2 C1 C6 177.9(5) . . . . ?
C67 C2 C1 C74 -5.0(8) . . . . ?
C67 C66 C94 C95 -161.9(6) . . . . ?
C67 C66 C94 C109 18.2(9) . . . . ?
C5 C4 C3 C2 5.0(8) . . . . ?
C5 C4 C3 C64 -175.5(5) . . . . ?
C5 C4 C21 C20 11.2(9) . . . . ?
C5 C6 C7 C8 11.1(9) . . . . ?
C2 C3 C64 C65 8.8(8) . . . . ?
C2 C67 C66 C65 16.4(8) . . . . ?
C2 C67 C66 C94 -156.5(5) . . . . ?
C2 C67 C68 C69 -148.0(5) . . . . ?
C2 C67 C68 C73 22.7(7) . . . . ?
C2 C1 C6 C5 7.5(8) . . . . ?
C2 C1 C6 C7 -171.7(5) . . . . ?
C2 C1 C74 C73 11.4(8) . . . . ?
C1 C6 C7 C8 -169.7(6) . . . . ?
C99 C98 C97 C65 175.8(6) . . . . ?
C99 C98 C97 C96 -1.8(9) . . . . ?
C99 C100 C101 C96 4.3(10) . . . . ?
C66 C65 C64 C3 -1.2(8) . . . . ?
C66 C65 C97 C98 180.0(5) . . . . ?
C66 C65 C97 C96 -2.5(8) . . . . ?
C66 C67 C2 C3 -8.8(7) . . . . ?
C66 C67 C2 C1 167.8(5) . . . . ?
C66 C67 C68 C69 32.5(8) . . . . ?
C66 C67 C68 C73 -156.8(5) . . . . ?
C66 C94 C109 C108 -175.3(6) . . . . ?
C64 C3 C2 C67 -3.5(7) . . . . ?
C64 C3 C2 C1 179.8(5) . . . . ?
C64 C65 C66 C67 -11.6(8) . . . . ?
C64 C65 C66 C94 161.8(5) . . . . ?
C64 C65 C97 C98 1.8(8) . . . . ?
C64 C65 C97 C96 179.3(5) . . . . ?
C17 C8 C9 C10 -177.2(6) . . . . ?
C17 C8 C9 C14 5.0(10) . . . . ?
C17 C8 C7 C6 -3.5(10) . . . . ?
C17 C16 C15 C14 -7.4(14) . . . . ?
C17 C16 C15 C55 173.1(8) . . . . ?
C6 C5 C18 C19 173.5(5) . . . . ?
C6 C5 C18 C17 -7.9(8) . . . . ?
C6 C1 C74 C73 -171.5(5) . . . . ?
C73 C72 C71 C70 7.1(8) . . . . ?
C73 C72 C71 C78 -175.5(6) . . . . ?
C73 C72 C75 C76 176.5(6) . . . . ?
C68 C69 C70 C71 1.5(8) . . . . ?
C68 C69 C70 C86 -178.5(6) . . . . ?
C68 C69 C89 C88 178.2(6) . . . . ?
C68 C67 C2 C3 171.6(5) . . . . ?
C68 C67 C2 C1 -11.8(7) . . . . ?
C68 C67 C66 C65 -164.1(5) . . . . ?
C68 C67 C66 C94 23.0(9) . . . . ?
C68 C73 C72 C71 12.6(8) . . . . ?
C68 C73 C72 C75 -162.6(6) . . . . ?
C68 C73 C74 C1 0.1(9) . . . . ?
C72 C73 C68 C69 -24.9(8) . . . . ?
C72 C73 C68 C67 163.7(5) . . . . ?
C72 C73 C74 C1 179.1(6) . . . . ?
C72 C71 C70 C69 -13.9(8) . . . . ?
C72 C71 C70 C86 166.0(6) . . . . ?
C72 C71 C78 C77 0.2(9) . . . . ?
C7 C8 C9 C10 5.9(10) . . . . ?
C7 C8 C9 C14 -171.8(6) . . . . ?
C7 C8 C17 C18 -9.9(9) . . . . ?
C7 C8 C17 C16 152.9(7) . . . . ?
C7 C8 C17 C42 164.4(15) . . . . ?
C100 C99 C102 C103 177.3(8) . . . . ?
C100 C99 C102 C105 63.1(10) . . . . ?
C100 C99 C102 C104 -54.5(10) . . . . ?
C18 C5 C6 C1 175.9(5) . . . . ?
C18 C5 C6 C7 -4.9(8) . . . . ?
C18 C17 C16 C52 8.1(12) . . . . ?
C18 C17 C16 C15 -172.7(8) . . . . ?
C18 C17 C42 C43 22(2) . . . . ?
C18 C17 C42 C47 -157.3(11) . . . . ?
C96 C95 C94 C66 -14.4(10) . . . . ?
C96 C95 C94 C109 165.5(6) . . . . ?
C14 C9 C10 C11 -2.4(10) . . . . ?
C14 C47 C42 C17 -37(2) . . . . ?
C14 C47 C42 C43 144(2) . . . . ?
C11 C12 C13 C14 -1.0(12) . . . . ?
C21 C4 C3 C2 -170.4(5) . . . . ?
C21 C4 C3 C64 9.1(8) . . . . ?
C21 C4 C5 C6 172.4(5) . . . . ?
C21 C4 C5 C18 -6.4(8) . . . . ?
C21 C20 C19 C25 153.8(6) . . . . ?
C21 C20 C19 C18 -13.0(9) . . . . ?
C21 C20 C22 C23 -170.7(7) . . . . ?
C21 C20 C22 C37 22.0(10) . . . . ?
C95 C106 C107 C108 5.5(12) . . . . ?
C95 C96 C97 C98 -168.8(6) . . . . ?
C95 C96 C97 C65 13.6(9) . . . . ?
C95 C96 C101 C100 167.3(6) . . . . ?
C95 C94 C109 C108 4.7(10) . . . . ?
C97 C98 C99 C100 -0.4(10) . . . . ?
C97 C98 C99 C102 178.6(6) . . . . ?
C97 C65 C66 C67 170.1(5) . . . . ?
C97 C65 C66 C94 -16.5(8) . . . . ?
C97 C65 C64 C3 177.0(5) . . . . ?
C97 C96 C95 C106 167.8(6) . . . . ?
C97 C96 C95 C94 -5.2(10) . . . . ?
C97 C96 C101 C100 -6.5(10) . . . . ?
C107 C106 C95 C96 -170.2(7) . . . . ?
C107 C106 C95 C94 2.9(11) . . . . ?
C107 C108 C110 C111 -64.5(9) . . . . ?
C107 C108 C110 C114 58.0(10) . . . . ?
C107 C108 C110 C116 -179.7(8) . . . . ?
C107 C108 C110 C113 8(2) . . . . ?
C107 C108 C110 C112 125.7(19) . . . . ?
C107 C108 C110 C115 -113.0(19) . . . . ?
C107 C108 C109 C94 3.3(10) . . . . ?
C102 C99 C100 C101 -179.9(7) . . . . ?
C101 C96 C95 C106 -6.0(10) . . . . ?
C101 C96 C95 C94 -179.0(6) . . . . ?
C101 C96 C97 C98 5.1(9) . . . . ?
C101 C96 C97 C65 -172.5(6) . . . . ?
C74 C1 C6 C5 -169.5(5) . . . . ?
C74 C1 C6 C7 11.3(9) . . . . ?
C74 C73 C68 C69 154.1(5) . . . . ?
C74 C73 C68 C67 -17.3(8) . . . . ?
C74 C73 C72 C71 -166.4(6) . . . . ?
C74 C73 C72 C75 18.4(9) . . . . ?
C23 C24 C25 C19 0.7(10) . . . . ?
C23 C24 C25 C26 -178.9(7) . . . . ?
C23 C24 C29 C28 -177.9(8) . . . . ?
C23 C22 C37 C36 4.4(11) . . . . ?
C23 C34 C35 C36 -3.7(12) . . . . ?
C71 C72 C75 C76 1.2(9) . . . . ?
C71 C70 C86 C87 -179.4(6) . . . . ?
C76 C77 C78 C71 -1.1(10) . . . . ?
C13 C14 C15 C16 -178.9(9) . . . . ?
C13 C14 C15 C55 0.6(13) . . . . ?
C13 C14 C47 C46 -21(2) . . . . ?
C13 C14 C47 C42 -165.2(12) . . . . ?
C70 C69 C68 C67 -171.6(5) . . . . ?
C70 C69 C68 C73 17.7(8) . . . . ?
C70 C69 C89 C88 2.6(9) . . . . ?
C70 C71 C78 C77 177.5(6) . . . . ?
C27 C28 C29 C24 -5.7(15) . . . . ?
C91 C90 C88 C89 -0.9(10) . . . . ?
C91 C90 C88 C87 178.5(7) . . . . ?
C28 C27 C26 C25 -2.0(12) . . . . ?
C22 C20 C19 C25 -29.6(9) . . . . ?
C22 C20 C19 C18 163.6(6) . . . . ?
C22 C20 C21 C4 -177.8(6) . . . . ?
C22 C23 C34 C35 8.1(11) . . . . ?
C53 C52 C16 C17 -174.7(10) . . . . ?
C53 C52 C16 C15 6.1(14) . . . . ?
C78 C77 C76 C79 -177.6(6) . . . . ?
C78 C77 C76 C75 2.1(10) . . . . ?
C78 C71 C70 C69 168.8(6) . . . . ?
C78 C71 C70 C86 -11.3(9) . . . . ?
C61 C60 C11 C10 -97.3(8) . . . . ?
C61 C60 C11 C12 82.3(9) . . . . ?
C37 C36 C35 C34 -0.2(12) . . . . ?
C29 C24 C25 C19 -179.8(7) . . . . ?
C29 C24 C25 C26 0.6(11) . . . . ?
C29 C24 C23 C22 161.9(7) . . . . ?
C29 C24 C23 C34 -10.2(11) . . . . ?
C16 C52 C53 C56 177.9(10) . . . . ?
C16 C52 C53 C54 -0.3(14) . . . . ?
C16 C17 C18 C19 32.1(10) . . . . ?
C16 C17 C18 C5 -146.5(7) . . . . ?
C89 C69 C68 C67 12.9(9) . . . . ?
C89 C69 C68 C73 -157.8(5) . . . . ?
C89 C69 C70 C71 177.2(5) . . . . ?
C89 C69 C70 C86 -2.7(9) . . . . ?
C89 C88 C87 C86 -2.3(10) . . . . ?
C63 C60 C11 C10 144.9(7) . . . . ?
C63 C60 C11 C12 -35.5(10) . . . . ?
C110 C108 C109 C94 179.7(6) . . . . ?
C75 C72 C71 C70 -177.6(5) . . . . ?
C75 C72 C71 C78 -0.2(9) . . . . ?
C109 C108 C110 C111 119.3(8) . . . . ?
C109 C108 C110 C114 -118.3(9) . . . . ?
C109 C108 C110 C116 4.0(11) . . . . ?
C109 C108 C110 C113 -168(2) . . . . ?
C109 C108 C110 C112 -51(2) . . . . ?
C109 C108 C110 C115 70.7(19) . . . . ?
C62 C60 C11 C10 24.5(10) . . . . ?
C62 C60 C11 C12 -155.9(7) . . . . ?
C34 C23 C22 C20 -175.6(6) . . . . ?
C34 C23 C22 C37 -8.1(10) . . . . ?
C88 C87 C86 C70 2.1(11) . . . . ?
C80 C79 C76 C77 -9.3(13) . . . . ?
C80 C79 C76 C75 171.0(10) . . . . ?
C26 C25 C19 C20 -157.3(6) . . . . ?
C26 C25 C19 C18 8.5(10) . . . . ?
C26 C27 C28 C29 5.2(14) . . . . ?
C93 C90 C88 C89 125.9(7) . . . . ?
C93 C90 C88 C87 -54.7(9) . . . . ?
C35 C36 C37 C22 -0.1(11) . . . . ?
C92 C90 C88 C89 -117.1(7) . . . . ?
C92 C90 C88 C87 62.3(9) . . . . ?
C41 C38 C36 C37 121.4(9) . . . . ?
C41 C38 C36 C35 -56.4(11) . . . . ?
C40 C38 C36 C37 -124.1(9) . . . . ?
C40 C38 C36 C35 58.1(11) . . . . ?
C15 C14 C13 C12 165.7(8) . . . . ?
C15 C55 C54 C53 2.2(16) . . . . ?
C54 C55 C15 C14 -175.8(9) . . . . ?
C54 C55 C15 C16 3.7(15) . . . . ?
C83 C79 C76 C77 -127.2(10) . . . . ?
C83 C79 C76 C75 53.1(11) . . . . ?
C33 C30 C27 C28 -37.9(14) . . . . ?
C33 C30 C27 C26 139.6(10) . . . . ?
C32 C30 C27 C28 76.6(11) . . . . ?
C32 C30 C27 C26 -105.9(9) . . . . ?
C85 C79 C76 C77 109.4(11) . . . . ?
C85 C79 C76 C75 -70.3(11) . . . . ?
C59 C56 C53 C52 125.1(11) . . . . ?
C59 C56 C53 C54 -56.8(15) . . . . ?
C58 C56 C53 C52 -108.7(12) . . . . ?
C58 C56 C53 C54 69.4(13) . . . . ?
C82 C79 C76 C77 72.8(13) . . . . ?
C82 C79 C76 C75 -106.9(12) . . . . ?
C81 C79 C76 C77 -50.2(15) . . . . ?
C81 C79 C76 C75 130.1(13) . . . . ?
C84 C79 C76 C77 -169.5(12) . . . . ?
C84 C79 C76 C75 10.8(13) . . . . ?
C48 C44 C45 C46 -148.7(19) . . . . ?
C49 C48 C44 C43 162(2) . . . . ?
C49 C48 C44 C45 -51(3) . . . . ?
C51 C48 C44 C43 42(3) . . . . ?
C51 C48 C44 C45 -171(2) . . . . ?
C50 C48 C44 C43 -76(2) . . . . ?
C50 C48 C44 C45 71(2) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
C44 C43 C42 C17 -179(2) . . . . ?
C44 C43 C42 C47 0.1(6) . . . . ?
C44 C45 C46 C47 0.1(6) . . . . ?
C45 C46 C47 C14 -144.2(19) . . . . ?
C45 C46 C47 C42 0.0(8) . . . . ?
C46 C47 C42 C17 179(2) . . . . ?
C46 C47 C42 C43 0.0(7) . . . . ?
C47 C14 C13 C12 -167.0(14) . . . . ?
C42 C17 C18 C19 19.9(18) . . . . ?
C42 C17 C18 C5 -158.7(16) . . . . ?
C42 C43 C44 C48 148(2) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C41A C38 C36 C37 54(2) . . . . ?
C41A C38 C36 C35 -123(2) . . . . ?
C39A C38 C36 C37 -60(2) . . . . ?
C39A C38 C36 C35 122(2) . . . . ?
C40A C38 C36 C37 -169(2) . . . . ?
C40A C38 C36 C35 14(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.053 -0.215 0.103 505.6 132.5 '2.2 CH3Cl3'
2 -0.053 0.215 0.897 505.6 132.4 '2.2 CH3Cl3'
3 -0.053 0.285 0.397 505.6 132.4 '2.2 CH3Cl3'
4 0.053 0.715 0.603 505.6 132.5 '2.2 CH3Cl3'

_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_mo_zz_20250725_yy1_a
_database_code_depnum_ccdc_archive 'CCDC 2502684'
loop_
_audit_author_name
_audit_author_address
'Zheng Zhou'
;Tongji University
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_FORMU01_mo_zz_20250725_yy1_a 
;
RESPONSE: 
In each unit cell, 1.5 severely disordered acetonitrile molecules were
removed by Olex2's solvent mask so they do not include in the structure 
model and _atom_site_* section of cif file. But the reported formula 
includes the solvents, which causes the atom counts discrepancy.
;

_vrf_CELLZ01_mo_zz_20250725_yy1_a 
;
RESPONSE: 
In each unit cell, 1.5 severely disordered acetonitrile  molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site section of cif file. But the reported 
formula includes the solvents, which causes the formula discrepancy 
between the one calculated from atom_site data and the reported one.
;

_vrf_PLAT041_mo_zz_20250725_yy1_a 
;
RESPONSE: 
In each unit cell, 1.5 severely disordered acetonitrile molecules were 
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT042_mo_zz_20250725_yy1_a 
;
RESPONSE: 
In each unit cell, 1.5 severely disordered acetonitrile molecules were
removed by Olex2's solvent mask so they do not include in the 
structure model and _atom_site_* section of cif file. But the reported 
formula includes the solvents, which causes the discrepancy between 
the calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT605_mo_zz_20250725_yy1_a 
;
RESPONSE: 
Olex2's solvent mask was applied to remove 1.5 severely disordered 
acetonitrile molecules in the unit cell, thus leaving large voids.
;

# end Validation Reply Form 
#=====================================================================

_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C60 H55 Cl), C2 H3 N, 0.75[CH3CN]'
_chemical_formula_sum            'C123.50 H115.25 Cl2 N1.75'
_chemical_formula_weight         1694.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.844(4)
_cell_length_b                   14.720(4)
_cell_length_c                   20.913(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.377(8)
_cell_angle_gamma                90
_cell_volume                     5023(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1805
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62648
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7538
_reflns_number_total             11530
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         11530
_refine_ls_number_restraints     907
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      1.085
_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)+(0.1811P)²+1.6686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2792
_refine_ls_wR_factor_ref         0.3099
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C46 = C46-C58 = C58-C57 = C57-C56 = C56-C55 = C55-C54
 1.39 with sigma of 0.01
 C65-C66 = C66-C67 = C67-C68 = C68-C63 = C63-C64 = C64-C65
 1.39 with sigma of 0.01
 C63-C62 = C62-C61 = C61-C70 = C70-C69 = C69-C68 = C68-C63
 1.39 with sigma of 0.01
 C54-C46 = C46-C47 = C47-C51 = C51-C52 = C52-C53 = C53-C54
 1.39 with sigma of 0.01
 C77-C41 \\sim C77-C76 \\sim C78-C38 \\sim C79-C78
 with sigma of 0.02
 C79-C80 \\sim C38-C39
 with sigma of 0.02
 C18-C79 \\sim C18-C38
 with sigma of 0.04
 C79-C81 \\sim C38-C40
 with sigma of 0.04
 C71-C72 \\sim C72-C9 \\sim C73-C11 \\sim C75-C23 \\sim C75-C74 \\sim C74-C73
\\sim C73-C71
 with sigma of 0.01
 C54-C58 \\sim C46-C57 \\sim C58-C56 \\sim C57-C55 \\sim C56-C54 \\sim C55-C46
 with sigma of 0.02
 C74-C70 \\sim C71-C69 \\sim C73-C70 \\sim C73-C69
 with sigma of 0.02
 C65-C67 \\sim C66-C68 \\sim C67-C63 \\sim C68-C64 \\sim C63-C65 \\sim C64-C66
 with sigma of 0.02
 C63-C61 \\sim C62-C70 \\sim C61-C69 \\sim C70-C68 \\sim C69-C63 \\sim C68-C62
 with sigma of 0.02
 C54-C47 \\sim C46-C51 \\sim C47-C52 \\sim C51-C53 \\sim C52-C54 \\sim C53-C46
 with sigma of 0.02
 C60-C9 \\sim C60-C48 \\sim C49-C48 \\sim C50-C49 \\sim C49-C11 \\sim C59-C23
\\sim C59-C50
 with sigma of 0.01
 C76-C81 \\sim C41-C40
 with sigma of 0.02
 C80-C81 \\sim C39-C40
 with sigma of 0.02
 C81-C82 \\sim C40-C42
 with sigma of 0.02
 C82-C83 \\sim C42-C44
 with sigma of 0.02
 C82-C85 \\sim C42-C43
 with sigma of 0.02
 C82-C84 \\sim C42-C45
 with sigma of 0.02
 C23-C76 \\sim C23-C41
 with sigma of 0.02
 C76-C80 \\sim C41-C39
 with sigma of 0.02
 C76-C82 \\sim C41-C42
 with sigma of 0.02
 C80-C82 \\sim C39-C42
 with sigma of 0.02
 C81-C83 \\sim C40-C44
 with sigma of 0.02
 C81-C85 \\sim C40-C43
 with sigma of 0.02
 C81-C84 \\sim C40-C45
 with sigma of 0.02
 C83-C85 \\sim C44-C43
 with sigma of 0.02
 C83-C84 \\sim C44-C45
 with sigma of 0.02
 C85-C84 \\sim C43-C45
 with sigma of 0.02
 C45-C44 \\sim C43-C44 \\sim C43-C45
 with sigma of 0.02
 C85-C84 \\sim C84-C83 \\sim C85-C83
 with sigma of 0.02
 C85-C82 \\sim C82-C83 \\sim C84-C82
 with sigma of 0.02
 C43-C42 \\sim C42-C44 \\sim C45-C42
 with sigma of 0.02
 C47-C49 \\sim C51-C48 \\sim C47-C50 \\sim C51-C49
 with sigma of 0.02
3. Restrained planarity
 C54, C46, C58, C57, C56, C55
 with sigma of 0.1
 C65, C66, C67, C68, C63, C64
 with sigma of 0.1
 C63, C62, C61, C70, C69, C68
 with sigma of 0.1
 C54, C46, C47, C51, C52, C53
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C58 \\sim C57 \\sim C56 \\sim C55 \\sim Cl2 \\sim C62 \\sim C54 \\sim C61 \\sim
C46 \\sim C70 \\sim C47 \\sim C71 \\sim C48 \\sim C72 \\sim C60 \\sim C73 \\sim
C49 \\sim C74 \\sim C50 \\sim C75 \\sim C59 \\sim C69 \\sim C51 \\sim C68 \\sim
C52 \\sim C63 \\sim C53 \\sim Cl1 \\sim C64 \\sim C65 \\sim C66 \\sim C67:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C37 \\sim C36 \\sim N2: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C41 \\sim C76 \\sim C40 \\sim C81 \\sim C39 \\sim C38 \\sim C79 \\sim C80 \\sim
C85 \\sim C82 \\sim C42 \\sim C43 \\sim C84 \\sim C45 \\sim C83 \\sim C44:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(Cl2)=Sof(C62)=Sof(C63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65)=Sof(C66)=
 Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(C69)=Sof(C70)=Sof(C61)=Sof(H61)=
 Sof(C72)=Sof(H72)=Sof(C71)=Sof(C73)=Sof(C74)=Sof(C75)=Sof(H75)=1-FVAR(1)
 Sof(C48)=Sof(C49)=Sof(C60)=Sof(H60)=Sof(C52)=Sof(H52)=Sof(C46)=Sof(C51)=
 Sof(C50)=Sof(C53)=Sof(C59)=Sof(H59)=Sof(C47)=Sof(C54)=Sof(Cl1)=Sof(C55)=
 Sof(H55)=Sof(C58)=Sof(H58)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=FVAR(1)
 Sof(C40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=1-FVAR(2)
 Sof(C79)=Sof(H79)=Sof(C76)=Sof(H76)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(C82)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(2)
 Fixed Sof: N2(0.5) C36(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
 Fixed X: C72(0.305914) C73(0.406105) C75(0.525311) C38(0.552876)
 Fixed Y: C72(0.452806) C73(0.50033) C75(0.556396) C38(0.485826)
 Fixed Z: C72(-0.082037) C73(-0.133945) C75(-0.170115) C38(-0.388577)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C14(H14), C1(H1), C60(H60), C24(H24), C52(H52), C17(H17),
 C27(H27), C59(H59), C16(H16), C26(H26), C79(H79), C76(H76), C80(H80), C55(H55),
  C58(H58), C56(H56), C57(H57), C64(H64), C65(H65), C66(H66), C67(H67),
 C61(H61), C39(H39), C41(H41)
6.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C29(H29A,H29B,
 H29C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C31(H31A,
 H31B,H31C), C30(H30A,H30B,H30C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C),
 C84(H84A,H84B,H84C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C44(H44A,H44B,
 H44C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.36036(15) 0.26235(15) -0.25540(11) 0.0422(5) Uani 1 1 d . . . . .
H4 H 0.406780 0.299140 -0.255163 0.051 Uiso 1 1 calc R U . . .
C5 C 0.30331(15) 0.29297(15) -0.22092(11) 0.0430(5) Uani 1 1 d . . . . .
C3 C 0.35155(15) 0.18135(15) -0.28940(11) 0.0427(5) Uani 1 1 d . . . . .
C2 C 0.28311(16) 0.12819(16) -0.28882(12) 0.0493(6) Uani 1 1 d . . . . .
H2 H 0.274426 0.073090 -0.313221 0.059 Uiso 1 1 calc R U . . .
C6 C 0.23731(16) 0.23641(16) -0.21845(12) 0.0475(5) Uani 1 1 d . . . . .
C14 C 0.28626(16) 0.43601(16) -0.33122(12) 0.0472(5) Uani 1 1 d . . . . .
H14 H 0.257196 0.434625 -0.297686 0.057 Uiso 1 1 calc R U . . .
C1 C 0.22805(16) 0.15417(17) -0.25358(12) 0.0505(6) Uani 1 1 d . . . . .
H1 H 0.182892 0.115803 -0.252970 0.061 Uiso 1 1 calc R U . . .
C9 C 0.27412(18) 0.38909(16) -0.13256(12) 0.0542(6) Uani 1 1 d D . . . .
C13 C 0.37105(16) 0.45009(16) -0.31256(12) 0.0490(6) Uani 1 1 d . . . . .
C8 C 0.2027(2) 0.33238(18) -0.13321(14) 0.0583(7) Uani 1 1 d . . . . .
C7 C 0.18205(18) 0.26052(19) -0.17765(14) 0.0570(7) Uani 1 1 d . . . . .
C10 C 0.31625(16) 0.37793(16) -0.18327(11) 0.0477(6) Uani 1 1 d . . . . .
C11 C 0.37708(16) 0.44526(15) -0.18904(11) 0.0487(6) Uani 1 1 d D . . . .
C15 C 0.24265(17) 0.42401(18) -0.39598(13) 0.0548(6) Uani 1 1 d . . . . .
C48 C 0.3638(8) 0.5027(12) -0.0819(6) 0.0598(16) Uani 0.532(3) 1 d D U P A 1
C32 C 0.41186(16) 0.14841(17) -0.32796(13) 0.0514(6) Uani 1 1 d . . . . .
C49 C 0.4042(3) 0.4997(3) -0.1334(2) 0.0589(19) Uani 0.532(3) 1 d D U P A 1
C60 C 0.2963(4) 0.4521(3) -0.0801(3) 0.0612(19) Uani 0.532(3) 1 d D U P A 1
H60 H 0.267198 0.458562 -0.046862 0.073 Uiso 0.532(3) 1 calc R U P A 1
C12 C 0.41350(16) 0.46480(16) -0.24390(13) 0.0511(6) Uani 1 1 d . . . . .
C33 C 0.48540(17) 0.2117(2) -0.32123(15) 0.0606(7) Uani 1 1 d . . . . .
H33A H 0.466269 0.272199 -0.337630 0.091 Uiso 1 1 calc R U . . .
H33B H 0.521879 0.187540 -0.347064 0.091 Uiso 1 1 calc R U . . .
H33C H 0.515209 0.215843 -0.274696 0.091 Uiso 1 1 calc R U . . .
C24 C 0.1507(2) 0.3497(2) -0.09045(16) 0.0740(10) Uani 1 1 d . . . . .
H24 H 0.164271 0.398648 -0.060051 0.089 Uiso 1 1 calc R U . . .
C23 C 0.48923(18) 0.51214(19) -0.23001(14) 0.0619(7) Uani 1 1 d D . . . .
C52 C 0.5270(7) 0.6666(9) -0.0227(6) 0.0715(18) Uani 0.532(3) 1 d D U P A 1
H52 H 0.571048 0.687383 -0.039780 0.086 Uiso 0.532(3) 1 calc R U P A 1
C17 C 0.3698(2) 0.4443(3) -0.42817(15) 0.0737(9) Uani 1 1 d . . . . .
H17 H 0.397869 0.447895 -0.462282 0.088 Uiso 1 1 calc R U . . .
C46 C 0.3959(6) 0.6041(8) 0.0283(5) 0.0669(17) Uani 0.532(3) 1 d D U P A 1
C18 C 0.41349(18) 0.45766(19) -0.36293(14) 0.0592(7) Uani 1 1 d D . . . .
C51 C 0.4726(7) 0.6020(10) -0.0570(6) 0.0654(17) Uani 0.532(3) 1 d D U P A 1
C50 C 0.4710(10) 0.5603(14) -0.1201(7) 0.0658(17) Uani 0.532(3) 1 d D U P A 1
C19 C 0.15053(19) 0.4062(2) -0.41291(15) 0.0641(7) Uani 1 1 d . . . . .
C27 C 0.1106(2) 0.2103(2) -0.17909(19) 0.0768(9) Uani 1 1 d . . . . .
H27 H 0.095741 0.162070 -0.209908 0.092 Uiso 1 1 calc R U . . .
C53 C 0.5165(7) 0.7007(9) 0.0367(5) 0.0719(19) Uani 0.532(3) 1 d D U P A 1
C35 C 0.3661(2) 0.1434(2) -0.40129(14) 0.0695(8) Uani 1 1 d . . . . .
H35A H 0.318834 0.102767 -0.406555 0.104 Uiso 1 1 calc R U . . .
H35B H 0.403125 0.119931 -0.426916 0.104 Uiso 1 1 calc R U . . .
H35C H 0.347281 0.204210 -0.417142 0.104 Uiso 1 1 calc R U . . .
C59 C 0.5126(5) 0.5611(4) -0.1696(3) 0.0665(18) Uani 0.532(3) 1 d D U P A 1
H59 H 0.560649 0.597401 -0.162627 0.080 Uiso 0.532(3) 1 calc R U P A 1
C16 C 0.2879(2) 0.4261(2) -0.44428(15) 0.0740(9) Uani 1 1 d . . . . .
H16 H 0.260764 0.414506 -0.489060 0.089 Uiso 1 1 calc R U . . .
C26 C 0.0617(3) 0.2292(3) -0.1372(2) 0.0884(11) Uani 1 1 d . . . . .
H26 H 0.013582 0.194302 -0.139585 0.106 Uiso 1 1 calc R U . . .
C47 C 0.4074(6) 0.5707(9) -0.0332(5) 0.0642(17) Uani 0.532(3) 1 d D U P A 1
C54 C 0.4520(6) 0.6688(9) 0.0622(5) 0.075(2) Uani 0.532(3) 1 d D U P A 1
C25 C 0.0823(3) 0.3000(2) -0.09074(19) 0.0822(11) Uani 1 1 d . . . . .
C78 C 0.5001(2) 0.4836(2) -0.34532(18) 0.0736(9) Uani 1 1 d D . . . .
C77 C 0.5354(2) 0.5145(2) -0.28088(19) 0.0761(9) Uani 1 1 d D . . . .
C34 C 0.4427(2) 0.0532(2) -0.3032(2) 0.0766(9) Uani 1 1 d . . . . .
H34A H 0.469963 0.056184 -0.256030 0.115 Uiso 1 1 calc R U . . .
H34B H 0.481543 0.031577 -0.327703 0.115 Uiso 1 1 calc R U . . .
H34C H 0.396101 0.011326 -0.310020 0.115 Uiso 1 1 calc R U . . .
C79 C 0.5431(7) 0.4758(9) -0.3940(6) 0.095(3) Uani 0.416(7) 1 d D U P B 1
H79 H 0.514988 0.458213 -0.437439 0.114 Uiso 0.416(7) 1 calc R U P B 1
C29 C 0.0627(4) 0.3900(3) 0.0071(2) 0.1181(18) Uani 1 1 d . . . . .
H29A H 0.117409 0.371064 0.032071 0.177 Uiso 1 1 calc R U . . .
H29B H 0.027162 0.397670 0.037422 0.177 Uiso 1 1 calc R U . . .
H29C H 0.066663 0.447668 -0.015239 0.177 Uiso 1 1 calc R U . . .
C28 C 0.0272(3) 0.3187(3) -0.0432(2) 0.1021(15) Uani 1 1 d . . . . .
C20 C 0.1080(3) 0.4251(4) -0.4852(2) 0.1150(17) Uani 1 1 d . . . . .
H20A H 0.050154 0.407650 -0.493724 0.173 Uiso 1 1 calc R U . . .
H20B H 0.134551 0.389800 -0.513755 0.173 Uiso 1 1 calc R U . . .
H20C H 0.111976 0.490003 -0.494372 0.173 Uiso 1 1 calc R U . . .
C76 C 0.6193(8) 0.530(2) -0.2701(10) 0.117(4) Uani 0.416(7) 1 d D U P B 1
H76 H 0.648093 0.548401 -0.227023 0.140 Uiso 0.416(7) 1 calc R U P B 1
C22 C 0.1079(3) 0.4667(4) -0.3717(3) 0.1115(15) Uani 1 1 d . . . . .
H22A H 0.126002 0.529749 -0.373530 0.167 Uiso 1 1 calc R U . . .
H22B H 0.122091 0.445832 -0.325756 0.167 Uiso 1 1 calc R U . . .
H22C H 0.048386 0.463283 -0.389469 0.167 Uiso 1 1 calc R U . . .
C21 C 0.1377(3) 0.3075(3) -0.3978(2) 0.0980(14) Uani 1 1 d . . . . .
H21A H 0.078906 0.294023 -0.408769 0.147 Uiso 1 1 calc R U . . .
H21B H 0.161272 0.295889 -0.350768 0.147 Uiso 1 1 calc R U . . .
H21C H 0.164693 0.268606 -0.424111 0.147 Uiso 1 1 calc R U . . .
C80 C 0.6234(9) 0.4928(12) -0.3801(8) 0.110(3) Uani 0.416(7) 1 d D U P B 1
H80 H 0.652732 0.485462 -0.413138 0.132 Uiso 0.416(7) 1 calc R U P B 1
C31 C 0.0163(4) 0.2306(3) -0.0080(3) 0.130(2) Uani 1 1 d . . . . .
H31A H -0.004498 0.183193 -0.040821 0.195 Uiso 1 1 calc R U . . .
H31B H -0.022781 0.240303 0.019057 0.195 Uiso 1 1 calc R U . . .
H31C H 0.069228 0.211653 0.020248 0.195 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5830(3) 0.7860(3) 0.0737(2) 0.0924(10) Uani 0.532(3) 1 d . U P A 1
C55 C 0.4476(9) 0.6983(10) 0.1243(6) 0.093(3) Uani 0.532(3) 1 d D U P A 1
H55 H 0.489780 0.736066 0.149343 0.111 Uiso 0.532(3) 1 calc R U P A 1
C30 C -0.0549(4) 0.3515(5) -0.0827(3) 0.145(2) Uani 1 1 d . . . . .
H30A H -0.047892 0.408270 -0.105099 0.218 Uiso 1 1 calc R U . . .
H30B H -0.090865 0.362056 -0.053082 0.218 Uiso 1 1 calc R U . . .
H30C H -0.079396 0.305480 -0.115519 0.218 Uiso 1 1 calc R U . . .
C81 C 0.6642(7) 0.5215(11) -0.3168(8) 0.123(3) Uani 0.416(7) 1 d D U P B 1
C58 C 0.3332(4) 0.5753(4) 0.0573(3) 0.0730(15) Uani 0.532(3) 1 d D U P A 1
H58 H 0.295468 0.530513 0.035528 0.088 Uiso 0.532(3) 1 calc R U P A 1
C56 C 0.3824(5) 0.6734(5) 0.1502(3) 0.090(2) Uani 0.532(3) 1 d D U P A 1
H56 H 0.376915 0.699009 0.190536 0.108 Uiso 0.532(3) 1 calc R U P A 1
C57 C 0.3251(4) 0.6106(5) 0.1165(3) 0.090(2) Uani 0.532(3) 1 d D U P A 1
H57 H 0.280800 0.592306 0.134171 0.108 Uiso 0.532(3) 1 calc R U P A 1
C82 C 0.7589(7) 0.5446(10) -0.2970(7) 0.144(3) Uani 0.416(7) 1 d D U P B 1
C83 C 0.7666(11) 0.6219(13) -0.3455(9) 0.175(6) Uani 0.416(7) 1 d D U P B 1
H83A H 0.714714 0.655365 -0.358183 0.262 Uiso 0.416(7) 1 calc R U P B 1
H83B H 0.779193 0.595846 -0.384913 0.262 Uiso 0.416(7) 1 calc R U P B 1
H83C H 0.810596 0.663403 -0.323911 0.262 Uiso 0.416(7) 1 calc R U P B 1
C85 C 0.8061(9) 0.4602(11) -0.3059(11) 0.209(6) Uani 0.416(7) 1 d D U P B 1
H85A H 0.838098 0.472225 -0.338244 0.313 Uiso 0.416(7) 1 calc R U P B 1
H85B H 0.767649 0.410368 -0.321687 0.313 Uiso 0.416(7) 1 calc R U P B 1
H85C H 0.843107 0.443346 -0.263571 0.313 Uiso 0.416(7) 1 calc R U P B 1
C84 C 0.7899(12) 0.5833(14) -0.2271(8) 0.170(5) Uani 0.416(7) 1 d D U P B 1
H84A H 0.774203 0.542399 -0.195291 0.255 Uiso 0.416(7) 1 calc R U P B 1
H84B H 0.765499 0.643251 -0.224790 0.255 Uiso 0.416(7) 1 calc R U P B 1
H84C H 0.849704 0.588838 -0.216490 0.255 Uiso 0.416(7) 1 calc R U P B 1
Cl2 Cl 0.4510(3) 0.7225(3) 0.12652(17) 0.0898(10) Uani 0.468(3) 1 d . U P A 2
C62 C 0.4705(7) 0.6789(9) 0.0556(6) 0.072(2) Uani 0.468(3) 1 d D U P A 2
C63 C 0.5334(7) 0.7089(9) 0.0279(6) 0.074(2) Uani 0.468(3) 1 d D U P A 2
C64 C 0.5857(11) 0.7755(14) 0.0622(8) 0.086(3) Uani 0.468(3) 1 d D U P A 2
H64 H 0.576448 0.799770 0.101823 0.103 Uiso 0.468(3) 1 calc R U P A 2
C65 C 0.6510(5) 0.8067(4) 0.0392(3) 0.076(2) Uani 0.468(3) 1 d D U P A 2
H65 H 0.686021 0.852392 0.062948 0.091 Uiso 0.468(3) 1 calc R U P A 2
C66 C 0.6656(5) 0.7717(5) -0.0183(3) 0.094(2) Uani 0.468(3) 1 d D U P A 2
H66 H 0.710108 0.793493 -0.034371 0.113 Uiso 0.468(3) 1 calc R U P A 2
C67 C 0.6138(4) 0.7038(4) -0.0522(3) 0.083(2) Uani 0.468(3) 1 d D U P A 2
H67 H 0.624702 0.678331 -0.090903 0.100 Uiso 0.468(3) 1 calc R U P A 2
C68 C 0.5457(7) 0.6720(10) -0.0305(6) 0.072(2) Uani 0.468(3) 1 d D U P A 2
C69 C 0.4890(8) 0.6048(11) -0.0632(7) 0.0678(19) Uani 0.468(3) 1 d D U P A 2
C70 C 0.4272(7) 0.5747(10) -0.0347(5) 0.0641(18) Uani 0.468(3) 1 d D U P A 2
C61 C 0.4166(7) 0.6110(10) 0.0244(6) 0.0701(19) Uani 0.468(3) 1 d D U P A 2
H61 H 0.373745 0.590099 0.042869 0.084 Uiso 0.468(3) 1 calc R U P A 2
C72 C 0.305914 0.452806 -0.082037 0.056(2) Uani 0.468(3) 1 d D U P A 2
H72 H 0.277924 0.459162 -0.048053 0.067 Uiso 0.468(3) 1 calc R U P A 2
C71 C 0.3744(10) 0.5067(15) -0.0779(7) 0.0627(19) Uani 0.468(3) 1 d D U P A 2
C73 C 0.406105 0.500330 -0.133945 0.059(2) Uani 0.468(3) 1 d D U P A 2
C74 C 0.4759(11) 0.5557(15) -0.1268(8) 0.0622(18) Uani 0.468(3) 1 d D U P A 2
C75 C 0.525311 0.556396 -0.170115 0.069(2) Uani 0.468(3) 1 d D U P A 2
H75 H 0.578041 0.583720 -0.160694 0.083 Uiso 0.468(3) 1 calc R U P A 2
C40 C 0.6643(5) 0.5553(9) -0.3076(6) 0.125(2) Uani 0.584(7) 1 d D U P B 2
C39 C 0.6304(6) 0.5236(9) -0.3699(6) 0.111(2) Uani 0.584(7) 1 d D U P B 2
H39 H 0.661629 0.527714 -0.401887 0.133 Uiso 0.584(7) 1 calc R U P B 2
C38 C 0.552876 0.485826 -0.388577 0.097(2) Uani 0.584(7) 1 d D U P B 2
H38 H 0.534504 0.460707 -0.431564 0.117 Uiso 0.584(7) 1 calc R U P B 2
C41 C 0.6160(6) 0.5502(15) -0.2629(7) 0.113(3) Uani 0.584(7) 1 d D U P B 2
H41 H 0.637519 0.571155 -0.219058 0.135 Uiso 0.584(7) 1 calc R U P B 2
C42 C 0.7532(5) 0.5967(8) -0.2803(5) 0.145(3) Uani 0.584(7) 1 d D U P B 2
C43 C 0.8006(7) 0.5353(9) -0.2215(6) 0.159(4) Uani 0.584(7) 1 d D U P B 2
H43A H 0.857085 0.557044 -0.206001 0.238 Uiso 0.584(7) 1 calc R U P B 2
H43B H 0.800811 0.472328 -0.236556 0.238 Uiso 0.584(7) 1 calc R U P B 2
H43C H 0.773287 0.538411 -0.185216 0.238 Uiso 0.584(7) 1 calc R U P B 2
C45 C 0.7511(6) 0.6913(8) -0.2566(6) 0.169(5) Uani 0.584(7) 1 d D U P B 2
H45A H 0.739589 0.732856 -0.294341 0.253 Uiso 0.584(7) 1 calc R U P B 2
H45B H 0.804201 0.706546 -0.226905 0.253 Uiso 0.584(7) 1 calc R U P B 2
H45C H 0.708018 0.697035 -0.232731 0.253 Uiso 0.584(7) 1 calc R U P B 2
C44 C 0.7994(6) 0.5844(10) -0.3336(6) 0.159(4) Uani 0.584(7) 1 d D U P B 2
H44A H 0.789062 0.523361 -0.352585 0.239 Uiso 0.584(7) 1 calc R U P B 2
H44B H 0.858291 0.592100 -0.314292 0.239 Uiso 0.584(7) 1 calc R U P B 2
H44C H 0.780706 0.629810 -0.368374 0.239 Uiso 0.584(7) 1 calc R U P B 2
N2 N 0.7166(6) 0.6918(7) -0.0762(5) 0.1205(19) Uani 0.5 1 d . U P C 1
C36 C 0.7296(7) 0.7604(9) -0.0449(6) 0.1212(19) Uani 0.5 1 d . U P C 1
C37 C 0.7616(7) 0.8450(8) 0.0008(6) 0.121(2) Uani 0.5 1 d . U P C 1
H37A H 0.741541 0.901068 -0.023079 0.181 Uiso 0.5 1 calc R U P C 1
H37B H 0.821613 0.845098 0.012965 0.181 Uiso 0.5 1 calc R U P C 1
H37C H 0.741311 0.841221 0.040761 0.181 Uiso 0.5 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 H4 0.9500 . ?
C4 C5 1.411(3) . ?
C4 C3 1.377(3) . ?
C5 C6 1.400(3) . ?
C5 C10 1.465(3) . ?
C3 C2 1.396(3) . ?
C3 C32 1.524(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(3) . ?
C6 C1 1.404(3) . ?
C6 C7 1.454(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.399(4) . ?
C14 C15 1.382(3) . ?
C1 H1 0.9500 . ?
C9 C8 1.462(4) . ?
C9 C10 1.424(3) . ?
C9 C60 1.414(5) . ?
C9 C72 1.415(2) . ?
C13 C12 1.453(4) . ?
C13 C18 1.416(4) . ?
C8 C7 1.394(4) . ?
C8 C24 1.422(4) . ?
C7 C27 1.407(4) . ?
C10 C11 1.452(4) . ?
C11 C49 1.392(4) . ?
C11 C12 1.458(4) . ?
C11 C73 1.394(2) . ?
C15 C19 1.526(4) . ?
C15 C16 1.409(4) . ?
C48 C49 1.411(6) . ?
C48 C60 1.367(6) . ?
C48 C47 1.487(13) . ?
C32 C33 1.528(4) . ?
C32 C35 1.538(4) . ?
C32 C34 1.538(4) . ?
C49 C50 1.410(6) . ?
C60 H60 0.9500 . ?
C12 C23 1.419(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.363(5) . ?
C23 C59 1.422(5) . ?
C23 C77 1.466(5) . ?
C23 C75 1.409(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.390(7) . ?
C52 C53 1.393(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C17 C16 1.363(5) . ?
C46 C47 1.432(7) . ?
C46 C54 1.404(6) . ?
C46 C58 1.408(7) . ?
C18 C78 1.464(4) . ?
C51 C50 1.449(14) . ?
C51 C47 1.392(8) . ?
C50 C59 1.388(7) . ?
C19 C20 1.529(5) . ?
C19 C22 1.537(6) . ?
C19 C21 1.514(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.371(4) . ?
C53 C54 1.404(8) . ?
C53 Cl1 1.732(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C59 H59 0.9500 . ?
C16 H16 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.408(5) . ?
C54 C55 1.388(9) . ?
C25 C28 1.545(4) . ?
C78 C77 1.407(5) . ?
C78 C79 1.392(9) . ?
C78 C38 1.417(3) . ?
C77 C76 1.394(11) . ?
C77 C41 1.417(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C80 1.336(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C28 1.501(7) . ?
C28 C31 1.524(5) . ?
C28 C30 1.502(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C81 1.382(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C81 1.396(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.389(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C81 C82 1.582(12) . ?
C58 H58 0.9500 . ?
C58 C57 1.381(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(7) . ?
C57 H57 0.9500 . ?
C82 C83 1.551(13) . ?
C82 C85 1.510(13) . ?
C82 C84 1.535(13) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
Cl2 C62 1.721(10) . ?
C62 C63 1.399(8) . ?
C62 C61 1.399(8) . ?
C63 C64 1.392(9) . ?
C63 C68 1.398(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.399(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.414(8) . ?
C68 C69 1.426(7) . ?
C69 C70 1.392(8) . ?
C69 C74 1.482(15) . ?
C70 C61 1.399(8) . ?
C70 C71 1.487(14) . ?
C61 H61 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.385(7) . ?
C71 C73 1.406(7) . ?
C73 C74 1.407(7) . ?
C74 C75 1.374(6) . ?
C75 H75 0.9500 . ?
C40 C39 1.369(11) . ?
C40 C41 1.384(10) . ?
C40 C42 1.585(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.383(9) . ?
C38 H38 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.574(12) . ?
C42 C45 1.481(11) . ?
C42 C44 1.523(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N2 C36 1.194(14) . ?
C36 C37 1.580(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.7(2) . . ?
C4 C5 C10 121.2(2) . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 C10 120.1(2) . . ?
C4 C3 C2 117.7(2) . . ?
C4 C3 C32 123.2(2) . . ?
C2 C3 C32 119.1(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 C3 121.2(2) . . ?
C1 C2 H2 119.4 . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C7 120.4(2) . . ?
C1 C6 C7 120.9(2) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C15 C14 C13 123.3(2) . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C10 C9 C8 119.2(2) . . ?
C60 C9 C8 116.1(4) . . ?
C60 C9 C10 124.7(4) . . ?
C72 C9 C8 122.9(2) . . ?
C72 C9 C10 117.8(2) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 C18 118.2(2) . . ?
C18 C13 C12 120.5(2) . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 C24 117.7(3) . . ?
C24 C8 C9 121.7(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C27 118.9(2) . . ?
C27 C7 C6 121.9(3) . . ?
C9 C10 C5 117.6(2) . . ?
C9 C10 C11 118.4(2) . . ?
C11 C10 C5 123.5(2) . . ?
C10 C11 C12 130.1(2) . . ?
C49 C11 C10 114.5(3) . . ?
C49 C11 C12 115.4(3) . . ?
C73 C11 C10 116.0(2) . . ?
C73 C11 C12 114.0(2) . . ?
C14 C15 C19 120.8(2) . . ?
C14 C15 C16 116.7(3) . . ?
C16 C15 C19 122.5(3) . . ?
C49 C48 C47 107.1(5) . . ?
C60 C48 C49 124.4(7) . . ?
C60 C48 C47 128.4(6) . . ?
C3 C32 C33 112.9(2) . . ?
C3 C32 C35 108.0(2) . . ?
C3 C32 C34 109.0(2) . . ?
C33 C32 C35 108.4(2) . . ?
C33 C32 C34 109.0(2) . . ?
C35 C32 C34 109.6(3) . . ?
C11 C49 C48 122.4(5) . . ?
C11 C49 C50 127.6(5) . . ?
C50 C49 C48 110.0(6) . . ?
C9 C60 H60 123.3 . . ?
C48 C60 C9 113.4(6) . . ?
C48 C60 H60 123.3 . . ?
C13 C12 C11 123.3(2) . . ?
C23 C12 C13 118.2(2) . . ?
C23 C12 C11 117.9(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8 C24 H24 118.3 . . ?
C25 C24 C8 123.5(3) . . ?
C25 C24 H24 118.3 . . ?
C12 C23 C59 117.9(4) . . ?
C12 C23 C77 118.4(3) . . ?
C59 C23 C77 123.5(4) . . ?
C75 C23 C12 125.2(2) . . ?
C75 C23 C77 116.4(2) . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.6(6) . . ?
C53 C52 H52 120.2 . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.7(3) . . ?
C54 C46 C47 117.5(5) . . ?
C54 C46 C58 118.0(6) . . ?
C58 C46 C47 124.5(6) . . ?
C13 C18 C78 119.3(3) . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C78 122.3(3) . . ?
C52 C51 C50 128.3(7) . . ?
C52 C51 C47 121.3(6) . . ?
C47 C51 C50 110.3(5) . . ?
C49 C50 C51 106.4(5) . . ?
C59 C50 C49 112.6(7) . . ?
C59 C50 C51 141.0(7) . . ?
C15 C19 C20 113.5(3) . . ?
C15 C19 C22 111.1(3) . . ?
C20 C19 C22 106.2(4) . . ?
C21 C19 C15 107.8(3) . . ?
C21 C19 C20 109.0(3) . . ?
C21 C19 C22 109.2(4) . . ?
C7 C27 H27 119.1 . . ?
C26 C27 C7 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C52 C53 C54 120.0(6) . . ?
C52 C53 Cl1 116.7(6) . . ?
C54 C53 Cl1 123.3(6) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C59 H59 117.3 . . ?
C50 C59 C23 125.4(6) . . ?
C50 C59 H59 117.3 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C46 C47 C48 133.8(6) . . ?
C51 C47 C48 106.1(5) . . ?
C51 C47 C46 120.1(6) . . ?
C46 C54 C53 121.5(6) . . ?
C55 C54 C46 120.0(6) . . ?
C55 C54 C53 118.4(7) . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 C28 122.9(3) . . ?
C26 C25 C28 119.4(4) . . ?
C77 C78 C18 118.9(3) . . ?
C77 C78 C38 114.9(3) . . ?
C79 C78 C18 117.4(6) . . ?
C79 C78 C77 123.7(6) . . ?
C38 C78 C18 126.1(3) . . ?
C78 C77 C23 120.9(3) . . ?
C78 C77 C41 121.5(6) . . ?
C76 C77 C23 125.9(8) . . ?
C76 C77 C78 112.2(8) . . ?
C41 C77 C23 117.6(6) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.5(12) . . ?
C80 C79 H79 119.7 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C29 C28 C25 112.2(4) . . ?
C29 C28 C31 109.3(4) . . ?
C29 C28 C30 108.2(4) . . ?
C31 C28 C25 108.8(3) . . ?
C30 C28 C25 108.8(4) . . ?
C30 C28 C31 109.5(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C77 C76 H76 117.2 . . ?
C81 C76 C77 125.6(13) . . ?
C81 C76 H76 117.2 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.8(12) . . ?
C81 C80 H80 120.1 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(8) . . ?
C56 C55 H55 119.6 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C76 C81 C80 118.1(9) . . ?
C76 C81 C82 119.2(10) . . ?
C80 C81 C82 122.7(10) . . ?
C46 C58 H58 119.2 . . ?
C57 C58 C46 121.7(6) . . ?
C57 C58 H58 119.2 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(6) . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 119.4(6) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C83 C82 C81 103.2(10) . . ?
C85 C82 C81 108.5(10) . . ?
C85 C82 C83 113.0(10) . . ?
C85 C82 C84 111.0(10) . . ?
C84 C82 C81 114.3(11) . . ?
C84 C82 C83 106.6(10) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C63 C62 Cl2 124.5(7) . . ?
C61 C62 Cl2 115.3(7) . . ?
C61 C62 C63 120.2(7) . . ?
C64 C63 C62 117.1(8) . . ?
C64 C63 C68 120.8(7) . . ?
C68 C63 C62 122.1(6) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(8) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.5(6) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.6 . . ?
C65 C66 C67 118.9(6) . . ?
C67 C66 H66 120.6 . . ?
C66 C67 H67 119.1 . . ?
C66 C67 C68 121.8(6) . . ?
C68 C67 H67 119.1 . . ?
C63 C68 C67 117.4(6) . . ?
C63 C68 C69 117.4(6) . . ?
C67 C68 C69 125.2(7) . . ?
C68 C69 C74 134.5(7) . . ?
C70 C69 C68 119.9(7) . . ?
C70 C69 C74 105.5(5) . . ?
C69 C70 C61 121.9(7) . . ?
C69 C70 C71 110.6(6) . . ?
C61 C70 C71 127.3(7) . . ?
C62 C61 C70 118.3(7) . . ?
C62 C61 H61 120.8 . . ?
C70 C61 H61 120.8 . . ?
C9 C72 H72 117.2 . . ?
C71 C72 C9 125.5(4) . . ?
C71 C72 H72 117.2 . . ?
C72 C71 C70 141.9(7) . . ?
C72 C71 C73 113.2(6) . . ?
C73 C71 C70 104.9(5) . . ?
C11 C73 C71 126.8(4) . . ?
C11 C73 C74 122.4(4) . . ?
C71 C73 C74 110.7(5) . . ?
C73 C74 C69 108.2(5) . . ?
C75 C74 C69 127.5(6) . . ?
C75 C74 C73 124.1(7) . . ?
C23 C75 H75 123.7 . . ?
C74 C75 C23 112.6(5) . . ?
C74 C75 H75 123.7 . . ?
C39 C40 C41 116.6(7) . . ?
C39 C40 C42 127.4(8) . . ?
C41 C40 C42 116.0(8) . . ?
C40 C39 H39 118.4 . . ?
C40 C39 C38 123.2(8) . . ?
C38 C39 H39 118.4 . . ?
C78 C38 H38 119.1 . . ?
C39 C38 C78 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C77 C41 H41 119.1 . . ?
C40 C41 C77 121.7(9) . . ?
C40 C41 H41 119.1 . . ?
C43 C42 C40 108.1(8) . . ?
C45 C42 C40 112.5(8) . . ?
C45 C42 C43 109.1(9) . . ?
C45 C42 C44 114.6(8) . . ?
C44 C42 C40 107.4(8) . . ?
C44 C42 C43 104.6(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C36 C37 170.5(12) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C4 C5 C6 C1 -3.7(3) . . . . ?
C4 C5 C6 C7 173.3(2) . . . . ?
C4 C5 C10 C9 -158.6(2) . . . . ?
C4 C5 C10 C11 13.1(3) . . . . ?
C4 C3 C2 C1 -2.3(4) . . . . ?
C4 C3 C32 C33 3.6(4) . . . . ?
C4 C3 C32 C35 -116.2(3) . . . . ?
C4 C3 C32 C34 124.9(3) . . . . ?
C5 C4 C3 C2 -0.3(3) . . . . ?
C5 C4 C3 C32 178.8(2) . . . . ?
C5 C6 C1 C2 1.2(4) . . . . ?
C5 C6 C7 C8 -10.1(4) . . . . ?
C5 C6 C7 C27 173.4(3) . . . . ?
C5 C10 C11 C49 -154.5(3) . . . . ?
C5 C10 C11 C12 25.9(4) . . . . ?
C5 C10 C11 C73 -154.0(2) . . . . ?
C3 C4 C5 C6 3.3(3) . . . . ?
C3 C4 C5 C10 177.7(2) . . . . ?
C3 C2 C1 C6 1.9(4) . . . . ?
C2 C3 C32 C33 -177.4(2) . . . . ?
C2 C3 C32 C35 62.9(3) . . . . ?
C2 C3 C32 C34 -56.1(3) . . . . ?
C6 C5 C10 C9 15.7(3) . . . . ?
C6 C5 C10 C11 -172.6(2) . . . . ?
C6 C7 C27 C26 175.2(3) . . . . ?
C14 C13 C12 C11 14.9(4) . . . . ?
C14 C13 C12 C23 -156.0(2) . . . . ?
C14 C13 C18 C17 -4.5(4) . . . . ?
C14 C13 C18 C78 172.4(3) . . . . ?
C14 C15 C19 C20 161.2(3) . . . . ?
C14 C15 C19 C22 41.6(4) . . . . ?
C14 C15 C19 C21 -78.0(4) . . . . ?
C14 C15 C16 C17 -3.7(5) . . . . ?
C1 C6 C7 C8 166.8(3) . . . . ?
C1 C6 C7 C27 -9.6(4) . . . . ?
C9 C8 C7 C6 6.6(4) . . . . ?
C9 C8 C7 C27 -176.8(3) . . . . ?
C9 C8 C24 C25 178.2(3) . . . . ?
C9 C10 C11 C49 17.1(4) . . . . ?
C9 C10 C11 C12 -162.5(2) . . . . ?
C9 C10 C11 C73 17.7(3) . . . . ?
C9 C72 C71 C70 -176(2) . . . . ?
C9 C72 C71 C73 7(2) . . . . ?
C13 C14 C15 C19 178.2(2) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C13 C12 C23 C59 152.7(4) . . . . ?
C13 C12 C23 C77 -22.1(4) . . . . ?
C13 C12 C23 C75 159.2(2) . . . . ?
C13 C18 C78 C77 -10.2(5) . . . . ?
C13 C18 C78 C79 169.6(6) . . . . ?
C13 C18 C78 C38 173.7(3) . . . . ?
C8 C9 C10 C5 -19.0(3) . . . . ?
C8 C9 C10 C11 168.8(2) . . . . ?
C8 C9 C60 C48 179.6(10) . . . . ?
C8 C9 C72 C71 178.4(14) . . . . ?
C8 C7 C27 C26 -1.2(5) . . . . ?
C8 C24 C25 C26 -1.6(6) . . . . ?
C8 C24 C25 C28 179.0(3) . . . . ?
C7 C6 C1 C2 -175.8(3) . . . . ?
C7 C8 C24 C25 0.1(5) . . . . ?
C7 C27 C26 C25 -0.4(6) . . . . ?
C10 C5 C6 C1 -178.2(2) . . . . ?
C10 C5 C6 C7 -1.2(4) . . . . ?
C10 C9 C8 C7 8.2(4) . . . . ?
C10 C9 C8 C24 -170.0(3) . . . . ?
C10 C9 C60 C48 -0.3(12) . . . . ?
C10 C9 C72 C71 0.9(14) . . . . ?
C10 C11 C49 C48 -13.0(12) . . . . ?
C10 C11 C49 C50 169.2(14) . . . . ?
C10 C11 C12 C13 29.5(4) . . . . ?
C10 C11 C12 C23 -159.6(3) . . . . ?
C10 C11 C73 C71 -10.2(14) . . . . ?
C10 C11 C73 C74 167.1(14) . . . . ?
C11 C49 C50 C51 178.7(9) . . . . ?
C11 C49 C50 C59 -1(3) . . . . ?
C11 C12 C23 C59 -18.7(5) . . . . ?
C11 C12 C23 C77 166.6(3) . . . . ?
C11 C12 C23 C75 -12.2(4) . . . . ?
C11 C73 C74 C69 179.8(11) . . . . ?
C11 C73 C74 C75 -5(3) . . . . ?
C15 C14 C13 C12 178.3(2) . . . . ?
C15 C14 C13 C18 3.8(4) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C48 C49 C50 C59 -179.2(16) . . . . ?
C32 C3 C2 C1 178.6(2) . . . . ?
C49 C11 C12 C13 -150.1(3) . . . . ?
C49 C11 C12 C23 20.8(4) . . . . ?
C49 C48 C60 C9 5(2) . . . . ?
C49 C48 C47 C46 179.7(12) . . . . ?
C49 C48 C47 C51 -2.0(16) . . . . ?
C49 C50 C59 C23 4(2) . . . . ?
C60 C9 C8 C7 -171.7(3) . . . . ?
C60 C9 C8 C24 10.2(4) . . . . ?
C60 C9 C10 C5 160.9(3) . . . . ?
C60 C9 C10 C11 -11.3(4) . . . . ?
C60 C48 C49 C11 2(2) . . . . ?
C60 C48 C49 C50 179.8(18) . . . . ?
C60 C48 C47 C46 1(3) . . . . ?
C60 C48 C47 C51 179.0(18) . . . . ?
C12 C13 C18 C17 -179.1(3) . . . . ?
C12 C13 C18 C78 -2.1(4) . . . . ?
C12 C11 C49 C48 166.7(11) . . . . ?
C12 C11 C49 C50 -11.1(15) . . . . ?
C12 C11 C73 C71 170.0(14) . . . . ?
C12 C11 C73 C74 -12.7(14) . . . . ?
C12 C23 C59 C50 6.0(15) . . . . ?
C12 C23 C77 C78 10.0(5) . . . . ?
C12 C23 C77 C76 -157.7(17) . . . . ?
C12 C23 C77 C41 -170.9(11) . . . . ?
C12 C23 C75 C74 -5.0(13) . . . . ?
C24 C8 C7 C6 -175.2(3) . . . . ?
C24 C8 C7 C27 1.4(4) . . . . ?
C24 C25 C28 C29 -6.4(6) . . . . ?
C24 C25 C28 C31 -127.4(5) . . . . ?
C24 C25 C28 C30 113.4(5) . . . . ?
C23 C77 C76 C81 171.6(18) . . . . ?
C23 C77 C41 C40 -179.9(12) . . . . ?
C52 C51 C50 C49 -179.8(14) . . . . ?
C52 C51 C50 C59 0(4) . . . . ?
C52 C51 C47 C48 -179.6(14) . . . . ?
C52 C51 C47 C46 -1.0(17) . . . . ?
C52 C53 C54 C46 -1.5(14) . . . . ?
C52 C53 C54 C55 174.5(14) . . . . ?
C17 C18 C78 C77 166.7(3) . . . . ?
C17 C18 C78 C79 -13.5(7) . . . . ?
C17 C18 C78 C38 -9.5(5) . . . . ?
C46 C54 C55 C56 -8.0(19) . . . . ?
C46 C58 C57 C56 -2.9(11) . . . . ?
C18 C13 C12 C11 -170.7(2) . . . . ?
C18 C13 C12 C23 18.4(4) . . . . ?
C18 C17 C16 C15 2.9(6) . . . . ?
C18 C78 C77 C23 6.3(5) . . . . ?
C18 C78 C77 C76 175.6(15) . . . . ?
C18 C78 C77 C41 -172.8(11) . . . . ?
C18 C78 C79 C80 -175.8(11) . . . . ?
C18 C78 C38 C39 170.5(7) . . . . ?
C51 C52 C53 C54 1.0(17) . . . . ?
C51 C52 C53 Cl1 -176.1(12) . . . . ?
C51 C50 C59 C23 -176(2) . . . . ?
C50 C51 C47 C48 2.5(17) . . . . ?
C50 C51 C47 C46 -178.9(14) . . . . ?
C19 C15 C16 C17 178.4(3) . . . . ?
C27 C26 C25 C24 1.8(6) . . . . ?
C27 C26 C25 C28 -178.8(4) . . . . ?
C53 C52 C51 C50 177.8(17) . . . . ?
C53 C52 C51 C47 0.3(19) . . . . ?
C53 C54 C55 C56 176.0(12) . . . . ?
C59 C23 C77 C78 -164.4(4) . . . . ?
C59 C23 C77 C76 27.8(18) . . . . ?
C16 C15 C19 C20 -21.0(5) . . . . ?
C16 C15 C19 C22 -140.6(4) . . . . ?
C16 C15 C19 C21 99.8(4) . . . . ?
C16 C17 C18 C13 1.3(5) . . . . ?
C16 C17 C18 C78 -175.6(3) . . . . ?
C26 C25 C28 C29 174.3(4) . . . . ?
C26 C25 C28 C31 53.3(6) . . . . ?
C26 C25 C28 C30 -66.0(5) . . . . ?
C47 C48 C49 C11 -177.3(8) . . . . ?
C47 C48 C49 C50 0.8(19) . . . . ?
C47 C48 C60 C9 -175.9(15) . . . . ?
C47 C46 C54 C53 0.8(10) . . . . ?
C47 C46 C54 C55 -175.1(14) . . . . ?
C47 C46 C58 C57 -179.6(9) . . . . ?
C47 C51 C50 C49 -2(2) . . . . ?
C47 C51 C50 C59 178(3) . . . . ?
C54 C46 C47 C48 178.5(15) . . . . ?
C54 C46 C47 C51 0.4(12) . . . . ?
C54 C46 C58 C57 1.5(10) . . . . ?
C54 C55 C56 C57 6.6(19) . . . . ?
C78 C77 C76 C81 3(3) . . . . ?
C78 C77 C41 C40 -1(2) . . . . ?
C78 C79 C80 C81 -2(2) . . . . ?
C77 C23 C59 C50 -179.6(14) . . . . ?
C77 C23 C75 C74 176.3(13) . . . . ?
C77 C78 C79 C80 4.0(16) . . . . ?
C77 C78 C38 C39 -5.7(8) . . . . ?
C77 C76 C81 C80 -1(4) . . . . ?
C77 C76 C81 C82 178(2) . . . . ?
C79 C78 C77 C23 -173.5(7) . . . . ?
C79 C78 C77 C76 -4.2(16) . . . . ?
C79 C80 C81 C76 1(3) . . . . ?
C79 C80 C81 C82 -178.9(14) . . . . ?
C76 C81 C82 C83 -120.5(19) . . . . ?
C76 C81 C82 C85 119(2) . . . . ?
C76 C81 C82 C84 -5(2) . . . . ?
C80 C81 C82 C83 59.2(18) . . . . ?
C80 C81 C82 C85 -61.0(18) . . . . ?
C80 C81 C82 C84 174.6(15) . . . . ?
Cl1 C53 C54 C46 175.4(10) . . . . ?
Cl1 C53 C54 C55 -8.7(16) . . . . ?
C55 C56 C57 C58 -1.2(13) . . . . ?
C58 C46 C47 C48 -0.4(19) . . . . ?
C58 C46 C47 C51 -178.5(11) . . . . ?
C58 C46 C54 C53 179.8(11) . . . . ?
C58 C46 C54 C55 3.9(12) . . . . ?
Cl2 C62 C63 C64 3.2(19) . . . . ?
Cl2 C62 C63 C68 -178.9(13) . . . . ?
Cl2 C62 C61 C70 177.9(12) . . . . ?
C62 C63 C64 C65 177.9(16) . . . . ?
C62 C63 C68 C67 -176.6(13) . . . . ?
C62 C63 C68 C69 2.9(18) . . . . ?
C63 C62 C61 C70 -0.2(11) . . . . ?
C63 C64 C65 C66 0(3) . . . . ?
C63 C68 C69 C70 -4(2) . . . . ?
C63 C68 C69 C74 174(2) . . . . ?
C64 C63 C68 C67 1(2) . . . . ?
C64 C63 C68 C69 -179.3(18) . . . . ?
C64 C65 C66 C67 -0.6(15) . . . . ?
C65 C66 C67 C68 1.9(12) . . . . ?
C66 C67 C68 C63 -2.2(17) . . . . ?
C66 C67 C68 C69 178.3(12) . . . . ?
C67 C68 C69 C70 175.9(15) . . . . ?
C67 C68 C69 C74 -7(3) . . . . ?
C68 C63 C64 C65 0(3) . . . . ?
C68 C69 C70 C61 3(2) . . . . ?
C68 C69 C70 C71 178.6(16) . . . . ?
C68 C69 C74 C73 -176.6(17) . . . . ?
C68 C69 C74 C75 8(4) . . . . ?
C69 C70 C61 C62 -0.6(15) . . . . ?
C69 C70 C71 C72 -179(3) . . . . ?
C69 C70 C71 C73 -2(2) . . . . ?
C69 C74 C75 C23 -171.9(19) . . . . ?
C70 C69 C74 C73 1(2) . . . . ?
C70 C69 C74 C75 -174(2) . . . . ?
C70 C71 C73 C11 -179.8(7) . . . . ?
C70 C71 C73 C74 3(2) . . . . ?
C61 C62 C63 C64 -178.9(17) . . . . ?
C61 C62 C63 C68 -1.0(14) . . . . ?
C61 C70 C71 C72 -3(4) . . . . ?
C61 C70 C71 C73 173.9(13) . . . . ?
C72 C9 C8 C7 -169.2(2) . . . . ?
C72 C9 C8 C24 12.6(4) . . . . ?
C72 C9 C10 C5 158.50(19) . . . . ?
C72 C9 C10 C11 -13.7(3) . . . . ?
C72 C71 C73 C11 -2(2) . . . . ?
C72 C71 C73 C74 -179.5(18) . . . . ?
C71 C70 C61 C62 -176.0(16) . . . . ?
C71 C73 C74 C69 -3(2) . . . . ?
C71 C73 C74 C75 173(2) . . . . ?
C73 C11 C12 C13 -150.7(2) . . . . ?
C73 C11 C12 C23 20.2(3) . . . . ?
C73 C74 C75 C23 14(3) . . . . ?
C74 C69 C70 C61 -175.6(16) . . . . ?
C74 C69 C70 C71 0.4(19) . . . . ?
C75 C23 C77 C78 -171.1(3) . . . . ?
C75 C23 C77 C41 7.9(11) . . . . ?
C40 C39 C38 C78 4.9(15) . . . . ?
C39 C40 C41 C77 0(2) . . . . ?
C39 C40 C42 C43 -119.4(13) . . . . ?
C39 C40 C42 C45 120.0(13) . . . . ?
C39 C40 C42 C44 -7.0(16) . . . . ?
C38 C78 C77 C23 -177.2(3) . . . . ?
C38 C78 C77 C41 3.8(12) . . . . ?
C41 C40 C39 C38 -2(2) . . . . ?
C41 C40 C42 C43 60.1(15) . . . . ?
C41 C40 C42 C45 -60.4(15) . . . . ?
C41 C40 C42 C44 172.5(13) . . . . ?
C42 C40 C39 C38 177.9(11) . . . . ?
C42 C40 C41 C77 -179.9(14) . . . . ?

_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 -0.038 0.326 0.708 60.4 7.9 '0.375 CH3CN'
2 0.038 0.674 0.292 60.4 7.9 '0.375 CH3CN'
3 0.144 0.207 0.133 10.8 0.4 ?
4 0.217 0.759 0.028 22.2 0.5 ?
5 0.283 0.259 0.472 22.2 0.5 ?
6 0.356 0.707 0.367 10.8 0.4 ?
7 0.462 0.174 0.208 60.4 7.9 '0.375 CH3CN'
8 0.538 0.826 0.792 60.4 7.9 '0.375 CH3CN'
9 0.644 0.293 0.633 10.8 0.4 ?
10 0.717 0.741 0.528 22.2 0.5 ?
11 0.783 0.241 0.972 22.2 0.5 ?
12 0.856 0.793 0.867 10.8 0.4 ?

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