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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_wp_230_130k_0m
_database_code_depnum_ccdc_archive 'CCDC 2415573'
loop_
_audit_author_name
_audit_author_address
'Arkadiusz Ciesielski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H73.999 B2 N4'
_chemical_formula_sum            'C72 H74 B2 N4'
_chemical_formula_weight         1016.97
_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'
B B 0.0013 0.0007 '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                   20.2478(10)
_cell_length_b                   12.0654(6)
_cell_length_c                   24.4100(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.520(2)
_cell_angle_gamma                90
_cell_volume                     5717.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.522
_diffrn_ambient_temperature      130.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8370
_reflns_number_total             11218
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         11218
_refine_ls_number_restraints     1051
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.022
_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)+(0.0644P)²+3.2775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C60B, C60C}
3. Restrained distances
 C59-C60A = C60A-C61A = C61A-C62A = C62A-C63A = C63A-C64A = C64A-C65A
 1.52 with sigma of 0.01
 C59-C60B = C60B-C61B = C61B-C62B = C62B-C63B = C63B-C64B = C64B-C65B
 1.52 with sigma of 0.01
 C59-C60C = C60C-C61C = C61C-C62C = C62C-C63C = C63C-C64C = C64C-C65C
 1.52 with sigma of 0.01
 C24-C25A = C25A-C26A = C26A-C27 = C24-C25B = C25B-C26B = C26B-C27 = C24-C25C =
  C25C-C26C = C26C-C27
 1.52 with sigma of 0.02
 C58-C60A = C59-C61A = C60A-C62A = C61A-C63A = C62A-C64A = C63A-C65A
 2.54 with sigma of 0.02
 C58-C60B = C59-C61B = C60B-C62B = C61B-C63B = C62B-C64B = C63B-C65B
 2.54 with sigma of 0.02
 C58-C60C = C59-C61C = C60C-C62C = C61C-C63C = C62C-C64C = C63C-C65C
 2.54 with sigma of 0.02
 C23-C25A = C24-C26A = C25A-C27 = C26A-C28
 2.54 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A \\sim C60B \\sim
C61B \\sim C62B \\sim C63B \\sim C64B \\sim C65B \\sim C60C \\sim C61C \\sim
C62C \\sim C63C \\sim C64C \\sim C65C: within 8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 8A
C25A \\sim C26A \\sim C25B \\sim C26B \\sim C25C \\sim C26C: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C60B) = Uanis(C60C)
5. Others
 Fixed Sof: H24B(0.58608) H24A(0.58608) H24D(0.213) H24C(0.213) H24F(0.20091)
 H24E(0.20091) C25A(0.58608) H25A(0.58608) H25B(0.58608) C26A(0.58608)
 H26A(0.58608) H26B(0.58608) C25B(0.213) H25C(0.213) H25D(0.213) C26B(0.213)
 H26C(0.213) H26D(0.213) C25C(0.20091) H25E(0.20091) H25F(0.20091)
 C26C(0.20091) H26E(0.20091) H26F(0.20091) H27B(0.58608) H27A(0.58608)
 H27C(0.213) H27D(0.213) H27F(0.20091) H27E(0.20091) H59A(0.36918)
 H59B(0.36918) H59C(0.31358) H59D(0.31358) H59E(0.31719) H59F(0.31719)
 C60A(0.36918) H60A(0.36918) H60B(0.36918) C61A(0.36918) H61A(0.36918)
 H61B(0.36918) C62A(0.36918) H62A(0.36918) H62B(0.36918) C63A(0.36918)
 H63A(0.36918) H63B(0.36918) C64A(0.36918) H64A(0.36918) H64B(0.36918)
 C65A(0.36918) H65A(0.36918) H65B(0.36918) H65C(0.36918) C60B(0.31358)
 H60C(0.31358) H60D(0.31358) C61B(0.31358) H61C(0.31358) H61D(0.31358)
 C62B(0.31358) H62C(0.31358) H62D(0.31358) C63B(0.31358) H63C(0.31358)
 H63D(0.31358) C64B(0.31358) H64C(0.31358) H64D(0.31358) C65B(0.31358)
 H65D(0.31358) H65E(0.31358) H65F(0.31358) C60C(0.31719) H60E(0.31719)
 H60F(0.31719) C61C(0.31719) H61E(0.31719) H61F(0.31719) C62C(0.31719)
 H62E(0.31719) H62F(0.31719) C63C(0.31719) H63E(0.31719) H63F(0.31719)
 C64C(0.31719) H64E(0.31719) H64F(0.31719) C65C(0.31719) H65G(0.31719)
 H65H(0.31719) H65I(0.31719)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24B,H24A), C24(H24D,H24C), C24(H24F,
 H24E), C25A(H25A,H25B), C26A(H26A,H26B), C25B(H25C,H25D), C26B(H26C,H26D),
 C25C(H25E,H25F), C26C(H26E,H26F), C27(H27B,H27A), C27(H27C,H27D), C27(H27F,
 H27E), C28(H28A,H28B), C58(H58A,H58B), C59(H59A,H59B), C59(H59C,H59D),
 C59(H59E,H59F), C60A(H60A,H60B), C61A(H61A,H61B), C62A(H62A,H62B), C63A(H63A,
 H63B), C64A(H64A,H64B), C60B(H60C,H60D), C61B(H61C,H61D), C62B(H62C,H62D),
 C63B(H63C,H63D), C64B(H64C,H64D), C60C(H60E,H60F), C61C(H61E,H61F), C62C(H62E,
 H62F), C63C(H63E,H63F), C64C(H64E,H64F)
6.b Me refined with riding coordinates:
 C65A(H65A,H65B,H65C), C65B(H65D,H65E,H65F), C65C(H65G,H65H,H65I)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18402(11) 1.07158(18) 0.36140(9) 0.0340(5) Uani 1 1 d . . . . .
C2 C 0.12958(11) 1.01946(18) 0.37255(8) 0.0339(5) Uani 1 1 d . . . . .
C3 C 0.12270(10) 0.90255(17) 0.36868(8) 0.0297(4) Uani 1 1 d . . . . .
C4 C 0.06184(11) 0.84982(19) 0.37265(9) 0.0354(5) Uani 1 1 d . . . . .
C5 C 0.05135(11) 0.73914(19) 0.36207(9) 0.0347(5) Uani 1 1 d . . . . .
C6 C 0.10397(10) 0.67265(17) 0.35184(8) 0.0291(4) Uani 1 1 d . . . . .
B1 B 0.09965(12) 0.5468(2) 0.33042(10) 0.0307(5) Uani 1 1 d . . . . .
C7 C 0.09720(13) 0.4571(2) 0.37924(11) 0.0468(6) Uani 1 1 d . . . . .
H7A H 0.1362 0.4695 0.4132 0.070 Uiso 1 1 calc R U . . .
H7B H 0.1000 0.3820 0.3647 0.070 Uiso 1 1 calc R U . . .
H7C H 0.0540 0.4653 0.3894 0.070 Uiso 1 1 calc R U . . .
C8 C 0.03865(11) 0.5355(2) 0.27084(10) 0.0427(5) Uani 1 1 d . . . . .
H8A H -0.0047 0.5623 0.2763 0.064 Uiso 1 1 calc R U . . .
H8B H 0.0336 0.4575 0.2591 0.064 Uiso 1 1 calc R U . . .
H8C H 0.0503 0.5797 0.2412 0.064 Uiso 1 1 calc R U . . .
N1 N 0.17782(8) 0.54284(13) 0.32280(6) 0.0245(3) Uani 1 1 d . . . . .
C9 C 0.20870(10) 0.45271(15) 0.30578(7) 0.0243(4) Uani 1 1 d . . . . .
C10 C 0.16683(11) 0.36143(17) 0.28110(8) 0.0303(4) Uani 1 1 d . . . . .
C11 C 0.19505(11) 0.26761(17) 0.26620(9) 0.0321(5) Uani 1 1 d . . . . .
C12 C 0.26640(11) 0.25961(16) 0.27646(8) 0.0281(4) Uani 1 1 d . . . . .
C13 C 0.30786(11) 0.34816(16) 0.29765(8) 0.0258(4) Uani 1 1 d . . . . .
C14 C 0.28041(9) 0.44894(15) 0.31144(7) 0.0226(4) Uani 1 1 d . . . . .
C15 C 0.31876(9) 0.54483(14) 0.33641(7) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.38896(8) 0.56435(12) 0.34899(6) 0.0216(3) Uani 1 1 d . . . . .
C16 C 0.48539(10) 0.44279(15) 0.39270(8) 0.0247(4) Uani 1 1 d . . . . .
C17 C 0.53434(10) 0.36571(16) 0.38777(9) 0.0291(4) Uani 1 1 d . . . . .
C18 C 0.53803(10) 0.33081(16) 0.33449(9) 0.0306(4) Uani 1 1 d . . . . .
C19 C 0.49265(10) 0.37688(16) 0.28572(9) 0.0303(4) Uani 1 1 d . . . . .
C20 C 0.44491(10) 0.45567(16) 0.28996(8) 0.0263(4) Uani 1 1 d . . . . .
C21 C 0.44078(9) 0.48675(14) 0.34347(8) 0.0220(4) Uani 1 1 d . . . . .
C22 C 0.59050(11) 0.24540(18) 0.32910(10) 0.0382(5) Uani 1 1 d . . . . .
H22A H 0.6126 0.2133 0.3672 0.046 Uiso 1 1 calc R U . . .
H22B H 0.5665 0.1847 0.3039 0.046 Uiso 1 1 calc R U . . .
C23 C 0.64521(15) 0.2927(2) 0.30527(15) 0.0629(8) Uani 1 1 d D . . . .
H23A H 0.6700 0.3518 0.3312 0.075 Uiso 1 1 calc R U . . .
H23B H 0.6227 0.3274 0.2678 0.075 Uiso 1 1 calc R U . . .
C24 C 0.69716(16) 0.2081(2) 0.29739(16) 0.0666(9) Uani 1 1 d D . . . .
H24B H 0.6752 0.1612 0.2639 0.080 Uiso 0.5861 1 calc R U P A 1
H24A H 0.7104 0.1595 0.3314 0.080 Uiso 0.5861 1 calc R U P A 1
H24D H 0.6751 0.1342 0.2903 0.080 Uiso 0.213 1 calc R U P B 2
H24C H 0.7360 0.2037 0.3327 0.080 Uiso 0.213 1 calc R U P B 2
H24F H 0.6733 0.1440 0.2751 0.080 Uiso 0.2009 1 calc R U P C 6
H24E H 0.7258 0.1812 0.3350 0.080 Uiso 0.2009 1 calc R U P C 6
C25A C 0.7627(2) 0.2611(4) 0.28860(18) 0.0336(10) Uani 0.5861 1 d D U P D 1
H25A H 0.7790 0.3219 0.3164 0.040 Uiso 0.5861 1 calc R U P D 1
H25B H 0.7998 0.2050 0.2946 0.040 Uiso 0.5861 1 calc R U P D 1
C26A C 0.7455(2) 0.3066(4) 0.22751(19) 0.0328(9) Uani 0.5861 1 d D U P D 1
H26A H 0.7070 0.3602 0.2215 0.039 Uiso 0.5861 1 calc R U P D 1
H26B H 0.7301 0.2450 0.2001 0.039 Uiso 0.5861 1 calc R U P D 1
C25B C 0.7272(8) 0.2432(10) 0.2421(6) 0.043(3) Uani 0.213 1 d D U P D 2
H25C H 0.7553 0.1827 0.2329 0.052 Uiso 0.213 1 calc R U P D 2
H25D H 0.6889 0.2605 0.2077 0.052 Uiso 0.213 1 calc R U P D 2
C26B C 0.7722(7) 0.3483(11) 0.2640(6) 0.058(3) Uani 0.213 1 d D U P D 2
H26C H 0.8061 0.3348 0.3016 0.069 Uiso 0.213 1 calc R U P D 2
H26D H 0.7434 0.4131 0.2670 0.069 Uiso 0.213 1 calc R U P D 2
C25C C 0.7435(11) 0.269(2) 0.2644(9) 0.074(5) Uani 0.2009 1 d D U P D 6
H25E H 0.7717 0.3211 0.2927 0.089 Uiso 0.2009 1 calc R U P D 6
H25F H 0.7759 0.2106 0.2594 0.089 Uiso 0.2009 1 calc R U P D 6
C26C C 0.7251(8) 0.3340(17) 0.2072(8) 0.071(4) Uani 0.2009 1 d D U P D 6
H26E H 0.6960 0.3999 0.2073 0.085 Uiso 0.2009 1 calc R U P D 6
H26F H 0.7046 0.2871 0.1733 0.085 Uiso 0.2009 1 calc R U P D 6
C27 C 0.80872(17) 0.3651(2) 0.21563(15) 0.0710(9) Uani 1 1 d D . . . .
H27B H 0.8219 0.4299 0.2413 0.085 Uiso 0.5861 1 calc R U P D 1
H27A H 0.8482 0.3131 0.2244 0.085 Uiso 0.5861 1 calc R U P D 1
H27C H 0.8482 0.4128 0.2350 0.085 Uiso 0.213 1 calc R U P D 2
H27D H 0.8292 0.2910 0.2140 0.085 Uiso 0.213 1 calc R U P D 2
H27F H 0.8262 0.4250 0.2437 0.085 Uiso 0.2009 1 calc R U P D 6
H27E H 0.8394 0.2997 0.2245 0.085 Uiso 0.2009 1 calc R U P D 6
C28 C 0.79428(17) 0.4019(3) 0.15629(15) 0.0717(9) Uani 1 1 d D . . . .
H28A H 0.7593 0.4615 0.1490 0.086 Uiso 1 1 calc R U . . .
H28B H 0.7750 0.3393 0.1305 0.086 Uiso 1 1 calc R U . . .
C29 C 0.85803(15) 0.4442(2) 0.14303(12) 0.0542(7) Uani 1 1 d . . . . .
H29A H 0.8803 0.5003 0.1713 0.081 Uiso 1 1 calc R U . . .
H29B H 0.8453 0.4773 0.1048 0.081 Uiso 1 1 calc R U . . .
H29C H 0.8900 0.3826 0.1444 0.081 Uiso 1 1 calc R U . . .
C30 C 0.40287(9) 0.65886(14) 0.38331(7) 0.0214(4) Uani 1 1 d . . . . .
C31 C 0.45968(9) 0.71736(14) 0.42026(7) 0.0215(4) Uani 1 1 d . . . . .
C32 C 0.53233(9) 0.71400(14) 0.43102(7) 0.0213(4) Uani 1 1 d . . . . .
C33 C 0.57471(9) 0.66878(14) 0.39674(8) 0.0225(4) Uani 1 1 d . . . . .
C34 C 0.55823(9) 0.65685(14) 0.33590(8) 0.0229(4) Uani 1 1 d . . . . .
C35 C 0.49897(10) 0.70201(15) 0.29613(8) 0.0254(4) Uani 1 1 d . . . . .
C36 C 0.48948(11) 0.69150(17) 0.23841(8) 0.0302(4) Uani 1 1 d . . . . .
C37 C 0.53734(11) 0.63423(17) 0.21730(9) 0.0327(5) Uani 1 1 d . . . . .
C38 C 0.59580(11) 0.59200(17) 0.25443(9) 0.0305(4) Uani 1 1 d . . . . .
C39 C 0.60889(10) 0.60542(15) 0.31405(8) 0.0260(4) Uani 1 1 d . . . . .
C40 C 0.67350(10) 0.57431(16) 0.35228(9) 0.0293(4) Uani 1 1 d . . . . .
C41 C 0.68942(10) 0.59894(16) 0.40898(9) 0.0284(4) Uani 1 1 d . . . . .
C42 C 0.64068(9) 0.64939(15) 0.43217(8) 0.0241(4) Uani 1 1 d . . . . .
B2 B 0.65113(11) 0.70005(19) 0.49421(9) 0.0265(5) Uani 1 1 d . . . . .
C43 C 0.66137(12) 0.60726(19) 0.54368(9) 0.0379(5) Uani 1 1 d . . . . .
H43A H 0.6256 0.5504 0.5316 0.057 Uiso 1 1 calc R U . . .
H43B H 0.6579 0.6422 0.5790 0.057 Uiso 1 1 calc R U . . .
H43C H 0.7068 0.5729 0.5504 0.057 Uiso 1 1 calc R U . . .
C44 C 0.71025(11) 0.79446(19) 0.50625(10) 0.0368(5) Uani 1 1 d . . . . .
H44A H 0.7528 0.7627 0.5015 0.055 Uiso 1 1 calc R U . . .
H44B H 0.7187 0.8223 0.5454 0.055 Uiso 1 1 calc R U . . .
H44C H 0.6950 0.8556 0.4792 0.055 Uiso 1 1 calc R U . . .
N3 N 0.57246(8) 0.75015(12) 0.48188(6) 0.0227(3) Uani 1 1 d . . . . .
C45 C 0.54515(10) 0.81061(15) 0.51835(8) 0.0243(4) Uani 1 1 d . . . . .
C46 C 0.58990(10) 0.84994(18) 0.57002(8) 0.0299(4) Uani 1 1 d . . . . .
C47 C 0.56613(11) 0.91761(19) 0.60512(9) 0.0352(5) Uani 1 1 d . . . . .
C48 C 0.49708(11) 0.94947(18) 0.59040(9) 0.0330(5) Uani 1 1 d . . . . .
C49 C 0.45183(10) 0.91022(16) 0.54119(8) 0.0279(4) Uani 1 1 d . . . . .
C50 C 0.47368(9) 0.83771(15) 0.50439(7) 0.0234(4) Uani 1 1 d . . . . .
C51 C 0.43045(9) 0.78348(14) 0.45497(7) 0.0218(4) Uani 1 1 d . . . . .
N4 N 0.35858(8) 0.77589(12) 0.43604(6) 0.0219(3) Uani 1 1 d . . . . .
C52 C 0.31196(9) 0.79301(15) 0.47053(8) 0.0243(4) Uani 1 1 d . . . . .
C53 C 0.28649(10) 0.89727(16) 0.47727(8) 0.0262(4) Uani 1 1 d . . . . .
C54 C 0.23989(11) 0.90933(19) 0.50868(9) 0.0337(5) Uani 1 1 d . . . . .
C55 C 0.21716(12) 0.8188(2) 0.53317(9) 0.0395(5) Uani 1 1 d . . . . .
C56 C 0.24391(13) 0.7153(2) 0.52636(10) 0.0426(6) Uani 1 1 d . . . . .
C57 C 0.29103(11) 0.70146(18) 0.49537(9) 0.0330(5) Uani 1 1 d . . . . .
C58 C 0.16154(13) 0.8318(2) 0.56319(10) 0.0526(7) Uani 1 1 d D . . . .
H58A H 0.1672 0.9044 0.5829 0.063 Uiso 1 1 calc R U . . .
H58B H 0.1671 0.7731 0.5925 0.063 Uiso 1 1 calc R U . . .
C59 C 0.08939(13) 0.8247(4) 0.52181(12) 0.0783(11) Uani 1 1 d D . . . .
H59A H 0.0879 0.7643 0.4940 0.094 Uiso 0.3692 1 calc R U P E 3
H59B H 0.0783 0.8951 0.5003 0.094 Uiso 0.3692 1 calc R U P E 3
H59C H 0.0835 0.7504 0.5038 0.094 Uiso 0.3136 1 calc R U P F 4
H59D H 0.0856 0.8799 0.4911 0.094 Uiso 0.3136 1 calc R U P F 4
H59E H 0.0835 0.7504 0.5038 0.094 Uiso 0.3172 1 calc R U P G 5
H59F H 0.0856 0.8799 0.4911 0.094 Uiso 0.3172 1 calc R U P G 5
C60A C 0.0351(4) 0.8023(11) 0.5541(5) 0.068(3) Uani 0.3692 1 d D U P H 3
H60A H 0.0491 0.7366 0.5789 0.081 Uiso 0.3692 1 calc R U P H 3
H60B H 0.0333 0.8666 0.5788 0.081 Uiso 0.3692 1 calc R U P H 3
C61A C -0.0369(5) 0.7824(9) 0.5128(5) 0.071(2) Uani 0.3692 1 d D U P H 3
H61A H -0.0716 0.7905 0.5340 0.085 Uiso 0.3692 1 calc R U P H 3
H61B H -0.0463 0.8402 0.4827 0.085 Uiso 0.3692 1 calc R U P H 3
C62A C -0.0453(5) 0.6692(9) 0.4844(6) 0.069(2) Uani 0.3692 1 d D U P H 3
H62A H -0.0167 0.6667 0.4576 0.083 Uiso 0.3692 1 calc R U P H 3
H62B H -0.0271 0.6124 0.5142 0.083 Uiso 0.3692 1 calc R U P H 3
C63A C -0.1185(4) 0.6386(8) 0.4521(4) 0.069(2) Uani 0.3692 1 d D U P H 3
H63A H -0.1365 0.6956 0.4225 0.083 Uiso 0.3692 1 calc R U P H 3
H63B H -0.1469 0.6413 0.4791 0.083 Uiso 0.3692 1 calc R U P H 3
C64A C -0.1281(8) 0.5255(10) 0.4233(5) 0.081(3) Uani 0.3692 1 d D U P H 3
H64A H -0.1072 0.4684 0.4522 0.097 Uiso 0.3692 1 calc R U P H 3
H64B H -0.1780 0.5095 0.4089 0.097 Uiso 0.3692 1 calc R U P H 3
C65A C -0.0967(5) 0.5167(9) 0.3746(4) 0.081(2) Uani 0.3692 1 d D U P H 3
H65A H -0.1047 0.4422 0.3580 0.121 Uiso 0.3692 1 calc R U P H 3
H65B H -0.1179 0.5717 0.3453 0.121 Uiso 0.3692 1 calc R U P H 3
H65C H -0.0470 0.5305 0.3886 0.121 Uiso 0.3692 1 calc R U P H 3
C60B C 0.0302(3) 0.8443(6) 0.5486(3) 0.0699(17) Uani 0.3136 1 d D U P H 4
H60C H 0.0233 0.7746 0.5677 0.084 Uiso 0.3136 1 calc R U P H 4
H60D H 0.0459 0.9008 0.5789 0.084 Uiso 0.3136 1 calc R U P H 4
C61B C -0.0405(5) 0.8811(10) 0.5105(5) 0.080(2) Uani 0.3136 1 d D U P H 4
H61C H -0.0725 0.8847 0.5345 0.097 Uiso 0.3136 1 calc R U P H 4
H61D H -0.0358 0.9573 0.4971 0.097 Uiso 0.3136 1 calc R U P H 4
C62B C -0.0743(5) 0.8105(8) 0.4583(4) 0.070(2) Uani 0.3136 1 d D U P H 4
H62C H -0.1210 0.8402 0.4401 0.084 Uiso 0.3136 1 calc R U P H 4
H62D H -0.0473 0.8181 0.4305 0.084 Uiso 0.3136 1 calc R U P H 4
C63B C -0.0806(8) 0.6891(8) 0.4704(5) 0.086(3) Uani 0.3136 1 d D U P H 4
H63C H -0.1082 0.6811 0.4977 0.103 Uiso 0.3136 1 calc R U P H 4
H63D H -0.0340 0.6592 0.4889 0.103 Uiso 0.3136 1 calc R U P H 4
C64B C -0.1136(7) 0.6203(10) 0.4177(5) 0.080(2) Uani 0.3136 1 d D U P H 4
H64C H -0.0862 0.6268 0.3902 0.096 Uiso 0.3136 1 calc R U P H 4
H64D H -0.1605 0.6484 0.3991 0.096 Uiso 0.3136 1 calc R U P H 4
C65B C -0.1174(8) 0.4990(10) 0.4343(8) 0.082(4) Uani 0.3136 1 d D U P H 4
H65D H -0.1388 0.4553 0.4000 0.123 Uiso 0.3136 1 calc R U P H 4
H65E H -0.0708 0.4711 0.4523 0.123 Uiso 0.3136 1 calc R U P H 4
H65F H -0.1450 0.4927 0.4612 0.123 Uiso 0.3136 1 calc R U P H 4
C60C C 0.0302(3) 0.8443(6) 0.5486(3) 0.0699(17) Uani 0.3172 1 d D U P H 5
H60E H 0.0363 0.7950 0.5821 0.084 Uiso 0.3172 1 calc R U P H 5
H60F H 0.0319 0.9219 0.5622 0.084 Uiso 0.3172 1 calc R U P H 5
C61C C -0.0405(5) 0.8220(11) 0.5060(7) 0.078(3) Uani 0.3172 1 d D U P H 5
H61E H -0.0763 0.8326 0.5260 0.094 Uiso 0.3172 1 calc R U P H 5
H61F H -0.0486 0.8781 0.4752 0.094 Uiso 0.3172 1 calc R U P H 5
C62C C -0.0497(7) 0.7076(11) 0.4789(7) 0.070(3) Uani 0.3172 1 d D U P H 5
H62E H -0.0501 0.6515 0.5083 0.084 Uiso 0.3172 1 calc R U P H 5
H62F H -0.0101 0.6914 0.4639 0.084 Uiso 0.3172 1 calc R U P H 5
C63C C -0.1164(5) 0.6990(9) 0.4302(5) 0.074(2) Uani 0.3172 1 d D U P H 5
H63E H -0.1558 0.7016 0.4467 0.088 Uiso 0.3172 1 calc R U P H 5
H63F H -0.1200 0.7646 0.4052 0.088 Uiso 0.3172 1 calc R U P H 5
C64C C -0.1228(7) 0.5955(10) 0.3940(5) 0.081(3) Uani 0.3172 1 d D U P H 5
H64E H -0.1719 0.5883 0.3721 0.097 Uiso 0.3172 1 calc R U P H 5
H64F H -0.0970 0.6094 0.3658 0.097 Uiso 0.3172 1 calc R U P H 5
C65C C -0.1000(9) 0.4845(12) 0.4205(9) 0.112(5) Uani 0.3172 1 d D U P H 5
H65G H -0.1081 0.4280 0.3905 0.168 Uiso 0.3172 1 calc R U P H 5
H65H H -0.0508 0.4872 0.4409 0.168 Uiso 0.3172 1 calc R U P H 5
H65I H -0.1263 0.4660 0.4473 0.168 Uiso 0.3172 1 calc R U P H 5
C66 C 0.34338(9) 0.69776(14) 0.39177(7) 0.0215(4) Uani 1 1 d . . . . .
C67 C 0.28700(9) 0.63242(14) 0.35834(7) 0.0215(4) Uani 1 1 d . . . . .
C68 C 0.21402(9) 0.63413(15) 0.34550(7) 0.0222(4) Uani 1 1 d . . . . .
C69 C 0.16715(9) 0.72055(16) 0.35429(8) 0.0248(4) Uani 1 1 d . . . . .
C70 C 0.17674(10) 0.83848(16) 0.35753(7) 0.0251(4) Uani 1 1 d . . . . .
C71 C 0.23174(10) 0.89518(16) 0.34498(8) 0.0259(4) Uani 1 1 d . . . . .
C72 C 0.23450(11) 1.00905(17) 0.34595(8) 0.0303(4) Uani 1 1 d . . . . .
H1 H 0.1871(11) 1.149(2) 0.3628(9) 0.036(6) Uiso 1 1 d . . . . .
H2 H 0.0923(12) 1.064(2) 0.3828(10) 0.041(6) Uiso 1 1 d . . . . .
H4 H 0.0252(12) 0.897(2) 0.3797(10) 0.045(6) Uiso 1 1 d . . . . .
H5 H 0.0049(12) 0.7040(19) 0.3607(9) 0.038(6) Uiso 1 1 d . . . . .
H10 H 0.1173(11) 0.3662(17) 0.2760(9) 0.028(5) Uiso 1 1 d . . . . .
H11 H 0.1642(11) 0.2080(19) 0.2495(9) 0.035(6) Uiso 1 1 d . . . . .
H12 H 0.2866(11) 0.1943(19) 0.2679(9) 0.032(6) Uiso 1 1 d . . . . .
H13 H 0.3554(11) 0.3423(16) 0.3035(8) 0.021(5) Uiso 1 1 d . . . . .
H16 H 0.4815(10) 0.4650(16) 0.4301(9) 0.024(5) Uiso 1 1 d . . . . .
H17 H 0.5665(11) 0.3374(18) 0.4225(9) 0.033(6) Uiso 1 1 d . . . . .
H19 H 0.4942(11) 0.3518(18) 0.2478(9) 0.031(5) Uiso 1 1 d . . . . .
H20 H 0.4136(11) 0.4869(18) 0.2552(9) 0.032(6) Uiso 1 1 d . . . . .
H35 H 0.4653(10) 0.7428(16) 0.3109(8) 0.023(5) Uiso 1 1 d . . . . .
H36 H 0.4495(11) 0.7239(18) 0.2109(9) 0.034(6) Uiso 1 1 d . . . . .
H37 H 0.5307(11) 0.6270(18) 0.1765(10) 0.034(6) Uiso 1 1 d . . . . .
H38 H 0.6316(12) 0.5552(19) 0.2400(9) 0.037(6) Uiso 1 1 d . . . . .
H40 H 0.7079(11) 0.5398(18) 0.3348(9) 0.031(5) Uiso 1 1 d . . . . .
H41 H 0.7351(11) 0.5820(17) 0.4340(9) 0.030(5) Uiso 1 1 d . . . . .
H46 H 0.6365(11) 0.8291(17) 0.5784(8) 0.025(5) Uiso 1 1 d . . . . .
H47 H 0.5986(13) 0.943(2) 0.6400(11) 0.048(7) Uiso 1 1 d . . . . .
H48 H 0.4809(10) 1.0011(18) 0.6132(9) 0.027(5) Uiso 1 1 d . . . . .
H49 H 0.4036(12) 0.9312(18) 0.5312(9) 0.032(6) Uiso 1 1 d . . . . .
H53 H 0.3000(10) 0.9623(17) 0.4591(9) 0.027(5) Uiso 1 1 d . . . . .
H54 H 0.2217(11) 0.982(2) 0.5114(9) 0.036(6) Uiso 1 1 d . . . . .
H56 H 0.2311(13) 0.652(2) 0.5443(11) 0.054(7) Uiso 1 1 d . . . . .
H57 H 0.3107(12) 0.632(2) 0.4915(10) 0.038(6) Uiso 1 1 d . . . . .
H71 H 0.2692(10) 0.8540(17) 0.3352(8) 0.024(5) Uiso 1 1 d . . . . .
H72 H 0.2735(11) 1.0460(17) 0.3369(9) 0.027(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.362(3) . ?
C1 C72 1.405(3) . ?
C1 H1 0.94(2) . ?
C2 C3 1.418(3) . ?
C2 H2 1.01(2) . ?
C3 C4 1.414(3) . ?
C3 C70 1.428(3) . ?
C4 C5 1.365(3) . ?
C4 H4 0.99(2) . ?
C5 C6 1.412(3) . ?
C5 H5 1.02(2) . ?
C6 B1 1.600(3) . ?
C6 C69 1.389(3) . ?
B1 C7 1.622(3) . ?
B1 C8 1.624(3) . ?
B1 N1 1.646(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C9 1.376(2) . ?
N1 C68 1.352(2) . ?
C9 C10 1.416(3) . ?
C9 C14 1.420(3) . ?
C10 C11 1.363(3) . ?
C10 H10 0.98(2) . ?
C11 C12 1.398(3) . ?
C11 H11 0.96(2) . ?
C12 C13 1.366(3) . ?
C12 H12 0.94(2) . ?
C13 C14 1.417(3) . ?
C13 H13 0.94(2) . ?
C14 C15 1.430(2) . ?
C15 N2 1.386(2) . ?
C15 C67 1.419(3) . ?
N2 C21 1.441(2) . ?
N2 C30 1.395(2) . ?
C16 C17 1.389(3) . ?
C16 C21 1.387(3) . ?
C16 H16 0.98(2) . ?
C17 C18 1.389(3) . ?
C17 H17 0.97(2) . ?
C18 C19 1.396(3) . ?
C18 C22 1.512(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.98(2) . ?
C20 C21 1.384(3) . ?
C20 H20 0.98(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.503(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(3) . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24D 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24F 0.9900 . ?
C24 H24E 0.9900 . ?
C24 C25A 1.543(5) . ?
C24 C25B 1.684(12) . ?
C24 C25C 1.580(16) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.533(5) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27 1.560(5) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.565(14) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27 1.574(11) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C25C C26C 1.554(16) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C26C C27 1.689(15) . ?
C27 H27B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 H27F 0.9900 . ?
C27 H27E 0.9900 . ?
C27 C28 1.463(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.506(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.430(2) . ?
C30 C66 1.362(3) . ?
C31 C32 1.419(3) . ?
C31 C51 1.411(3) . ?
C32 C33 1.464(3) . ?
C32 N3 1.348(2) . ?
C33 C34 1.434(2) . ?
C33 C42 1.389(3) . ?
C34 C35 1.420(3) . ?
C34 C39 1.426(3) . ?
C35 C36 1.373(3) . ?
C35 H35 0.99(2) . ?
C36 C37 1.402(3) . ?
C36 H36 0.97(2) . ?
C37 C38 1.368(3) . ?
C37 H37 0.97(2) . ?
C38 C39 1.413(3) . ?
C38 H38 1.00(2) . ?
C39 C40 1.424(3) . ?
C40 C41 1.362(3) . ?
C40 H40 1.00(2) . ?
C41 C42 1.408(3) . ?
C41 H41 0.97(2) . ?
C42 B2 1.591(3) . ?
B2 C43 1.616(3) . ?
B2 C44 1.618(3) . ?
B2 N3 1.649(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N3 C45 1.382(2) . ?
C45 C46 1.410(3) . ?
C45 C50 1.427(3) . ?
C46 C47 1.367(3) . ?
C46 H46 0.94(2) . ?
C47 C48 1.395(3) . ?
C47 H47 0.97(3) . ?
C48 C49 1.371(3) . ?
C48 H48 0.95(2) . ?
C49 C50 1.412(3) . ?
C49 H49 0.97(2) . ?
C50 C51 1.431(2) . ?
C51 N4 1.399(2) . ?
N4 C52 1.447(2) . ?
N4 C66 1.401(2) . ?
C52 C53 1.387(3) . ?
C52 C57 1.383(3) . ?
C53 C54 1.382(3) . ?
C53 H53 0.98(2) . ?
C54 C55 1.385(3) . ?
C54 H54 0.96(2) . ?
C55 C56 1.390(3) . ?
C55 C58 1.516(3) . ?
C56 C57 1.386(3) . ?
C56 H56 0.96(3) . ?
C57 H57 0.95(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.524(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 H59E 0.9900 . ?
C59 H59F 0.9900 . ?
C59 C60A 1.548(8) . ?
C59 C60B 1.539(5) . ?
C59 C60C 1.539(5) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.537(8) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.519(9) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.513(8) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.522(9) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64A C65A 1.505(9) . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.534(8) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.522(8) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.507(9) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.515(9) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C64B C65B 1.526(9) . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C60C H60E 0.9900 . ?
C60C H60F 0.9900 . ?
C60C C61C 1.535(8) . ?
C61C H61E 0.9900 . ?
C61C H61F 0.9900 . ?
C61C C62C 1.520(9) . ?
C62C H62E 0.9900 . ?
C62C H62F 0.9900 . ?
C62C C63C 1.528(9) . ?
C63C H63E 0.9900 . ?
C63C H63F 0.9900 . ?
C63C C64C 1.515(9) . ?
C64C H64E 0.9900 . ?
C64C H64F 0.9900 . ?
C64C C65C 1.502(9) . ?
C65C H65G 0.9800 . ?
C65C H65H 0.9800 . ?
C65C H65I 0.9800 . ?
C66 C67 1.436(2) . ?
C67 C68 1.421(3) . ?
C68 C69 1.466(3) . ?
C69 C70 1.435(3) . ?
C70 C71 1.413(3) . ?
C71 C72 1.375(3) . ?
C71 H71 0.99(2) . ?
C72 H72 0.98(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
C2 C1 C72 119.8(2) . . ?
C2 C1 H1 120.2(14) . . ?
C72 C1 H1 119.9(14) . . ?
C1 C2 C3 121.0(2) . . ?
C1 C2 H2 120.6(13) . . ?
C3 C2 H2 118.3(13) . . ?
C2 C3 C70 119.03(19) . . ?
C4 C3 C2 120.93(19) . . ?
C4 C3 C70 119.95(19) . . ?
C3 C4 H4 117.7(14) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 120.8(14) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 120.3(13) . . ?
C6 C5 H5 119.4(13) . . ?
C5 C6 B1 128.55(18) . . ?
C69 C6 C5 119.21(19) . . ?
C69 C6 B1 111.90(17) . . ?
C6 B1 C7 113.82(18) . . ?
C6 B1 C8 109.25(18) . . ?
C6 B1 N1 95.72(15) . . ?
C7 B1 C8 115.30(19) . . ?
C7 B1 N1 107.15(17) . . ?
C8 B1 N1 114.03(17) . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
B1 C8 H8A 109.5 . . ?
B1 C8 H8B 109.5 . . ?
B1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 N1 B1 126.25(15) . . ?
C68 N1 B1 110.90(15) . . ?
C68 N1 C9 121.85(16) . . ?
N1 C9 C10 118.33(17) . . ?
N1 C9 C14 122.41(16) . . ?
C10 C9 C14 119.26(18) . . ?
C9 C10 H10 118.5(12) . . ?
C11 C10 C9 120.91(19) . . ?
C11 C10 H10 120.5(12) . . ?
C10 C11 C12 120.00(19) . . ?
C10 C11 H11 117.5(13) . . ?
C12 C11 H11 122.5(13) . . ?
C11 C12 H12 120.8(13) . . ?
C13 C12 C11 120.42(19) . . ?
C13 C12 H12 118.7(13) . . ?
C12 C13 C14 121.38(19) . . ?
C12 C13 H13 119.6(12) . . ?
C14 C13 H13 119.0(12) . . ?
C9 C14 C15 115.60(17) . . ?
C13 C14 C9 117.64(17) . . ?
C13 C14 C15 126.42(17) . . ?
N2 C15 C14 129.07(16) . . ?
N2 C15 C67 109.64(15) . . ?
C67 C15 C14 120.95(16) . . ?
C15 N2 C21 126.65(15) . . ?
C15 N2 C30 106.91(14) . . ?
C30 N2 C21 124.00(14) . . ?
C17 C16 H16 121.0(12) . . ?
C21 C16 C17 119.07(18) . . ?
C21 C16 H16 120.0(12) . . ?
C16 C17 C18 120.91(18) . . ?
C16 C17 H17 118.5(13) . . ?
C18 C17 H17 120.6(13) . . ?
C17 C18 C19 118.69(18) . . ?
C17 C18 C22 120.94(19) . . ?
C19 C18 C22 120.37(19) . . ?
C18 C19 H19 119.4(12) . . ?
C20 C19 C18 121.02(19) . . ?
C20 C19 H19 119.6(12) . . ?
C19 C20 C21 119.27(18) . . ?
C19 C20 H20 119.6(12) . . ?
C21 C20 H20 121.1(12) . . ?
C16 C21 N2 118.66(16) . . ?
C20 C21 N2 120.35(16) . . ?
C20 C21 C16 120.98(17) . . ?
C18 C22 H22A 109.0 . . ?
C18 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C18 112.83(18) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 C24 114.0(2) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24F 110.4 . . ?
C23 C24 H24E 110.4 . . ?
C23 C24 C25A 113.2(3) . . ?
C23 C24 C25B 110.7(5) . . ?
C23 C24 C25C 106.7(10) . . ?
H24B C24 H24A 107.7 . . ?
H24D C24 H24C 108.1 . . ?
H24F C24 H24E 108.6 . . ?
C25A C24 H24B 108.9 . . ?
C25A C24 H24A 108.9 . . ?
C25B C24 H24D 109.5 . . ?
C25B C24 H24C 109.5 . . ?
C25C C24 H24F 110.4 . . ?
C25C C24 H24E 110.4 . . ?
C24 C25A H25A 110.0 . . ?
C24 C25A H25B 110.0 . . ?
H25A C25A H25B 108.4 . . ?
C26A C25A C24 108.4(3) . . ?
C26A C25A H25A 110.0 . . ?
C26A C25A H25B 110.0 . . ?
C25A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
C25A C26A C27 111.8(3) . . ?
H26A C26A H26B 107.9 . . ?
C27 C26A H26A 109.3 . . ?
C27 C26A H26B 109.3 . . ?
C24 C25B H25C 111.0 . . ?
C24 C25B H25D 111.0 . . ?
H25C C25B H25D 109.0 . . ?
C26B C25B C24 103.8(8) . . ?
C26B C25B H25C 111.0 . . ?
C26B C25B H25D 111.0 . . ?
C25B C26B H26C 111.5 . . ?
C25B C26B H26D 111.5 . . ?
C25B C26B C27 101.5(9) . . ?
H26C C26B H26D 109.3 . . ?
C27 C26B H26C 111.5 . . ?
C27 C26B H26D 111.5 . . ?
C24 C25C H25E 104.3 . . ?
C24 C25C H25F 104.3 . . ?
H25E C25C H25F 105.6 . . ?
C26C C25C C24 131.9(16) . . ?
C26C C25C H25E 104.3 . . ?
C26C C25C H25F 104.3 . . ?
C25C C26C H26E 113.4 . . ?
C25C C26C H26F 113.4 . . ?
C25C C26C C27 91.5(11) . . ?
H26E C26C H26F 110.7 . . ?
C27 C26C H26E 113.4 . . ?
C27 C26C H26F 113.4 . . ?
C26A C27 H27B 109.2 . . ?
C26A C27 H27A 109.2 . . ?
C26B C27 H27C 101.8 . . ?
C26B C27 H27D 101.8 . . ?
C26C C27 H27F 113.3 . . ?
C26C C27 H27E 113.3 . . ?
H27B C27 H27A 107.9 . . ?
H27C C27 H27D 104.7 . . ?
H27F C27 H27E 110.6 . . ?
C28 C27 C26A 112.2(3) . . ?
C28 C27 C26B 141.0(6) . . ?
C28 C27 C26C 92.0(6) . . ?
C28 C27 H27B 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27C 101.8 . . ?
C28 C27 H27D 101.8 . . ?
C28 C27 H27F 113.3 . . ?
C28 C27 H27E 113.3 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C27 C28 C29 111.9(3) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C31 140.43(17) . . ?
C66 C30 N2 109.66(15) . . ?
C66 C30 C31 108.77(16) . . ?
C32 C31 C30 135.08(17) . . ?
C51 C31 C30 104.97(15) . . ?
C51 C31 C32 119.66(16) . . ?
C31 C32 C33 130.54(16) . . ?
N3 C32 C31 118.85(16) . . ?
N3 C32 C33 110.44(15) . . ?
C34 C33 C32 128.90(16) . . ?
C42 C33 C32 108.85(16) . . ?
C42 C33 C34 121.82(17) . . ?
C35 C34 C33 124.90(17) . . ?
C35 C34 C39 117.98(17) . . ?
C39 C34 C33 116.80(16) . . ?
C34 C35 H35 118.5(11) . . ?
C36 C35 C34 120.71(18) . . ?
C36 C35 H35 120.7(11) . . ?
C35 C36 C37 120.87(19) . . ?
C35 C36 H36 121.1(13) . . ?
C37 C36 H36 118.0(13) . . ?
C36 C37 H37 120.9(13) . . ?
C38 C37 C36 119.89(19) . . ?
C38 C37 H37 119.2(13) . . ?
C37 C38 C39 120.88(19) . . ?
C37 C38 H38 120.8(13) . . ?
C39 C38 H38 118.3(13) . . ?
C38 C39 C34 119.42(18) . . ?
C38 C39 C40 120.86(18) . . ?
C40 C39 C34 119.62(17) . . ?
C39 C40 H40 116.7(12) . . ?
C41 C40 C39 121.07(18) . . ?
C41 C40 H40 122.0(12) . . ?
C40 C41 C42 120.85(18) . . ?
C40 C41 H41 119.9(12) . . ?
C42 C41 H41 119.2(12) . . ?
C33 C42 C41 118.83(17) . . ?
C33 C42 B2 111.84(16) . . ?
C41 C42 B2 129.08(17) . . ?
C42 B2 C43 113.53(17) . . ?
C42 B2 C44 109.55(16) . . ?
C42 B2 N3 96.15(14) . . ?
C43 B2 C44 114.90(17) . . ?
C43 B2 N3 107.60(16) . . ?
C44 B2 N3 113.67(16) . . ?
B2 C43 H43A 109.5 . . ?
B2 C43 H43B 109.5 . . ?
B2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
B2 C44 H44A 109.5 . . ?
B2 C44 H44B 109.5 . . ?
B2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 N3 B2 110.32(14) . . ?
C32 N3 C45 121.14(15) . . ?
C45 N3 B2 128.20(15) . . ?
N3 C45 C46 118.74(17) . . ?
N3 C45 C50 122.10(16) . . ?
C46 C45 C50 119.12(17) . . ?
C45 C46 H46 117.0(12) . . ?
C47 C46 C45 120.72(19) . . ?
C47 C46 H46 122.2(12) . . ?
C46 C47 C48 120.61(19) . . ?
C46 C47 H47 118.1(15) . . ?
C48 C47 H47 121.3(14) . . ?
C47 C48 H48 121.0(12) . . ?
C49 C48 C47 120.1(2) . . ?
C49 C48 H48 118.8(12) . . ?
C48 C49 C50 121.27(19) . . ?
C48 C49 H49 120.2(13) . . ?
C50 C49 H49 118.5(13) . . ?
C45 C50 C51 115.60(16) . . ?
C49 C50 C45 118.02(17) . . ?
C49 C50 C51 126.31(17) . . ?
C31 C51 C50 120.27(16) . . ?
N4 C51 C31 109.84(15) . . ?
N4 C51 C50 129.62(16) . . ?
C51 N4 C52 126.00(14) . . ?
C51 N4 C66 106.18(14) . . ?
C66 N4 C52 120.55(14) . . ?
C53 C52 N4 121.64(17) . . ?
C57 C52 N4 118.22(17) . . ?
C57 C52 C53 120.10(18) . . ?
C52 C53 H53 120.8(12) . . ?
C54 C53 C52 119.79(19) . . ?
C54 C53 H53 119.4(12) . . ?
C53 C54 C55 121.3(2) . . ?
C53 C54 H54 118.0(13) . . ?
C55 C54 H54 120.6(13) . . ?
C54 C55 C56 117.9(2) . . ?
C54 C55 C58 120.7(2) . . ?
C56 C55 C58 121.3(2) . . ?
C55 C56 H56 120.2(16) . . ?
C57 C56 C55 121.7(2) . . ?
C57 C56 H56 118.1(16) . . ?
C52 C57 C56 119.1(2) . . ?
C52 C57 H57 118.5(14) . . ?
C56 C57 H57 122.3(14) . . ?
C55 C58 H58A 109.2 . . ?
C55 C58 H58B 109.2 . . ?
C55 C58 C59 112.18(19) . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
C58 C59 H59A 109.4 . . ?
C58 C59 H59B 109.4 . . ?
C58 C59 H59C 108.5 . . ?
C58 C59 H59D 108.5 . . ?
C58 C59 H59E 108.5 . . ?
C58 C59 H59F 108.5 . . ?
C58 C59 C60A 111.0(4) . . ?
C58 C59 C60B 115.2(3) . . ?
C58 C59 C60C 115.2(3) . . ?
H59A C59 H59B 108.0 . . ?
H59C C59 H59D 107.5 . . ?
H59E C59 H59F 107.5 . . ?
C60A C59 H59A 109.4 . . ?
C60A C59 H59B 109.4 . . ?
C60B C59 H59C 108.5 . . ?
C60B C59 H59D 108.5 . . ?
C60C C59 H59E 108.5 . . ?
C60C C59 H59F 108.5 . . ?
C59 C60A H60A 109.3 . . ?
C59 C60A H60B 109.3 . . ?
H60A C60A H60B 107.9 . . ?
C61A C60A C59 111.8(8) . . ?
C61A C60A H60A 109.3 . . ?
C61A C60A H60B 109.3 . . ?
C60A C61A H61A 108.8 . . ?
C60A C61A H61B 108.8 . . ?
H61A C61A H61B 107.7 . . ?
C62A C61A C60A 113.7(8) . . ?
C62A C61A H61A 108.8 . . ?
C62A C61A H61B 108.8 . . ?
C61A C62A H62A 108.5 . . ?
C61A C62A H62B 108.5 . . ?
H62A C62A H62B 107.5 . . ?
C63A C62A C61A 115.0(9) . . ?
C63A C62A H62A 108.5 . . ?
C63A C62A H62B 108.5 . . ?
C62A C63A H63A 108.3 . . ?
C62A C63A H63B 108.3 . . ?
C62A C63A C64A 115.9(9) . . ?
H63A C63A H63B 107.4 . . ?
C64A C63A H63A 108.3 . . ?
C64A C63A H63B 108.3 . . ?
C63A C64A H64A 108.8 . . ?
C63A C64A H64B 108.8 . . ?
H64A C64A H64B 107.7 . . ?
C65A C64A C63A 113.6(9) . . ?
C65A C64A H64A 108.8 . . ?
C65A C64A H64B 108.8 . . ?
C64A C65A H65A 109.5 . . ?
C64A C65A H65B 109.5 . . ?
C64A C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C59 C60B H60C 107.5 . . ?
C59 C60B H60D 107.5 . . ?
H60C C60B H60D 107.0 . . ?
C61B C60B C59 119.5(6) . . ?
C61B C60B H60C 107.5 . . ?
C61B C60B H60D 107.5 . . ?
C60B C61B H61C 107.9 . . ?
C60B C61B H61D 107.9 . . ?
H61C C61B H61D 107.2 . . ?
C62B C61B C60B 117.7(8) . . ?
C62B C61B H61C 107.9 . . ?
C62B C61B H61D 107.9 . . ?
C61B C62B H62C 108.5 . . ?
C61B C62B H62D 108.5 . . ?
H62C C62B H62D 107.5 . . ?
C63B C62B C61B 115.1(8) . . ?
C63B C62B H62C 108.5 . . ?
C63B C62B H62D 108.5 . . ?
C62B C63B H63C 108.7 . . ?
C62B C63B H63D 108.7 . . ?
C62B C63B C64B 114.1(9) . . ?
H63C C63B H63D 107.6 . . ?
C64B C63B H63C 108.7 . . ?
C64B C63B H63D 108.7 . . ?
C63B C64B H64C 109.6 . . ?
C63B C64B H64D 109.6 . . ?
C63B C64B C65B 110.1(10) . . ?
H64C C64B H64D 108.1 . . ?
C65B C64B H64C 109.6 . . ?
C65B C64B H64D 109.6 . . ?
C64B C65B H65D 109.5 . . ?
C64B C65B H65E 109.5 . . ?
C64B C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C59 C60C H60E 109.2 . . ?
C59 C60C H60F 109.2 . . ?
H60E C60C H60F 107.9 . . ?
C61C C60C C59 112.0(7) . . ?
C61C C60C H60E 109.2 . . ?
C61C C60C H60F 109.2 . . ?
C60C C61C H61E 108.4 . . ?
C60C C61C H61F 108.4 . . ?
H61E C61C H61F 107.5 . . ?
C62C C61C C60C 115.4(8) . . ?
C62C C61C H61E 108.4 . . ?
C62C C61C H61F 108.4 . . ?
C61C C62C H62E 109.3 . . ?
C61C C62C H62F 109.3 . . ?
C61C C62C C63C 111.8(9) . . ?
H62E C62C H62F 107.9 . . ?
C63C C62C H62E 109.3 . . ?
C63C C62C H62F 109.3 . . ?
C62C C63C H63E 108.6 . . ?
C62C C63C H63F 108.6 . . ?
H63E C63C H63F 107.5 . . ?
C64C C63C C62C 114.8(8) . . ?
C64C C63C H63E 108.6 . . ?
C64C C63C H63F 108.6 . . ?
C63C C64C H64E 107.0 . . ?
C63C C64C H64F 107.0 . . ?
H64E C64C H64F 106.8 . . ?
C65C C64C C63C 121.3(11) . . ?
C65C C64C H64E 107.0 . . ?
C65C C64C H64F 107.0 . . ?
C64C C65C H65G 109.5 . . ?
C64C C65C H65H 109.5 . . ?
C64C C65C H65I 109.5 . . ?
H65G C65C H65H 109.5 . . ?
H65G C65C H65I 109.5 . . ?
H65H C65C H65I 109.5 . . ?
C30 C66 N4 109.82(15) . . ?
C30 C66 C67 108.61(16) . . ?
N4 C66 C67 140.61(17) . . ?
C15 C67 C66 104.54(15) . . ?
C15 C67 C68 118.83(16) . . ?
C68 C67 C66 136.59(17) . . ?
N1 C68 C67 119.17(16) . . ?
N1 C68 C69 109.96(16) . . ?
C67 C68 C69 130.84(16) . . ?
C6 C69 C68 108.92(16) . . ?
C6 C69 C70 121.55(18) . . ?
C70 C69 C68 129.05(17) . . ?
C3 C70 C69 116.64(17) . . ?
C71 C70 C3 118.24(18) . . ?
C71 C70 C69 124.80(17) . . ?
C70 C71 H71 121.0(12) . . ?
C72 C71 C70 120.71(19) . . ?
C72 C71 H71 118.3(12) . . ?
C1 C72 H72 120.5(12) . . ?
C71 C72 C1 120.8(2) . . ?
C71 C72 H72 118.6(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -171.38(19) . . . . ?
C1 C2 C3 C70 5.2(3) . . . . ?
C2 C1 C72 C71 -3.6(3) . . . . ?
C2 C3 C4 C5 171.9(2) . . . . ?
C2 C3 C70 C69 179.77(17) . . . . ?
C2 C3 C70 C71 -6.4(3) . . . . ?
C3 C4 C5 C6 5.7(3) . . . . ?
C3 C70 C71 C72 2.8(3) . . . . ?
C4 C3 C70 C69 -3.6(3) . . . . ?
C4 C3 C70 C71 170.22(17) . . . . ?
C4 C5 C6 B1 -170.8(2) . . . . ?
C4 C5 C6 C69 1.8(3) . . . . ?
C5 C6 B1 C7 -75.1(3) . . . . ?
C5 C6 B1 C8 55.4(3) . . . . ?
C5 C6 B1 N1 173.35(19) . . . . ?
C5 C6 C69 C68 176.78(17) . . . . ?
C5 C6 C69 C70 -10.5(3) . . . . ?
C6 B1 N1 C9 178.52(16) . . . . ?
C6 B1 N1 C68 9.90(19) . . . . ?
C6 C69 C70 C3 11.2(3) . . . . ?
C6 C69 C70 C71 -162.21(18) . . . . ?
B1 C6 C69 C68 -9.4(2) . . . . ?
B1 C6 C69 C70 163.37(17) . . . . ?
B1 N1 C9 C10 14.1(3) . . . . ?
B1 N1 C9 C14 -166.76(17) . . . . ?
B1 N1 C68 C67 161.76(16) . . . . ?
B1 N1 C68 C69 -16.4(2) . . . . ?
C7 B1 N1 C9 61.4(2) . . . . ?
C7 B1 N1 C68 -107.22(18) . . . . ?
C8 B1 N1 C9 -67.4(2) . . . . ?
C8 B1 N1 C68 123.94(18) . . . . ?
N1 C9 C10 C11 -176.53(18) . . . . ?
N1 C9 C14 C13 174.09(16) . . . . ?
N1 C9 C14 C15 0.4(2) . . . . ?
N1 C68 C69 C6 16.5(2) . . . . ?
N1 C68 C69 C70 -155.59(18) . . . . ?
C9 N1 C68 C67 -7.4(2) . . . . ?
C9 N1 C68 C69 174.37(15) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C9 C14 C15 N2 177.86(16) . . . . ?
C9 C14 C15 C67 5.4(2) . . . . ?
C10 C9 C14 C13 -6.7(3) . . . . ?
C10 C9 C14 C15 179.57(16) . . . . ?
C10 C11 C12 C13 -4.7(3) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C12 C13 C14 C9 3.7(3) . . . . ?
C12 C13 C14 C15 176.66(18) . . . . ?
C13 C14 C15 N2 4.8(3) . . . . ?
C13 C14 C15 C67 -167.68(17) . . . . ?
C14 C9 C10 C11 4.3(3) . . . . ?
C14 C15 N2 C21 -5.2(3) . . . . ?
C14 C15 N2 C30 -167.91(17) . . . . ?
C14 C15 C67 C66 165.96(15) . . . . ?
C14 C15 C67 C68 -12.0(2) . . . . ?
C15 N2 C21 C16 -107.8(2) . . . . ?
C15 N2 C21 C20 71.2(2) . . . . ?
C15 N2 C30 C31 165.3(2) . . . . ?
C15 N2 C30 C66 -0.31(19) . . . . ?
C15 C67 C68 N1 12.9(2) . . . . ?
C15 C67 C68 C69 -169.34(17) . . . . ?
N2 C15 C67 C66 -7.87(19) . . . . ?
N2 C15 C67 C68 174.15(15) . . . . ?
N2 C30 C31 C32 14.0(4) . . . . ?
N2 C30 C31 C51 -159.4(2) . . . . ?
N2 C30 C66 N4 166.54(14) . . . . ?
N2 C30 C66 C67 -4.7(2) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C16 C17 C18 C22 -178.92(18) . . . . ?
C17 C16 C21 N2 178.33(16) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C17 C18 C22 C23 -111.5(3) . . . . ?
C18 C19 C20 C21 -2.0(3) . . . . ?
C18 C22 C23 C24 -177.9(3) . . . . ?
C19 C18 C22 C23 67.9(3) . . . . ?
C19 C20 C21 N2 -176.66(16) . . . . ?
C19 C20 C21 C16 2.3(3) . . . . ?
C21 N2 C30 C31 2.0(3) . . . . ?
C21 N2 C30 C66 -163.56(16) . . . . ?
C21 C16 C17 C18 -1.4(3) . . . . ?
C22 C18 C19 C20 -179.39(18) . . . . ?
C22 C23 C24 C25A -164.6(3) . . . . ?
C22 C23 C24 C25B 149.4(6) . . . . ?
C22 C23 C24 C25C 172.2(10) . . . . ?
C23 C24 C25A C26A -75.6(4) . . . . ?
C23 C24 C25B C26B 69.7(10) . . . . ?
C23 C24 C25C C26C -54(3) . . . . ?
C24 C25A C26A C27 178.2(3) . . . . ?
C24 C25B C26B C27 170.7(8) . . . . ?
C24 C25C C26C C27 177(2) . . . . ?
C25A C26A C27 C28 176.0(3) . . . . ?
C26A C27 C28 C29 -172.3(3) . . . . ?
C25B C26B C27 C28 73.0(12) . . . . ?
C26B C27 C28 C29 154.9(8) . . . . ?
C25C C26C C27 C28 166.7(14) . . . . ?
C26C C27 C28 C29 178.1(8) . . . . ?
C30 N2 C21 C16 52.1(2) . . . . ?
C30 N2 C21 C20 -128.91(19) . . . . ?
C30 C31 C32 C33 18.9(3) . . . . ?
C30 C31 C32 N3 -155.95(19) . . . . ?
C30 C31 C51 C50 168.12(16) . . . . ?
C30 C31 C51 N4 -6.48(19) . . . . ?
C30 C66 C67 C15 7.61(19) . . . . ?
C30 C66 C67 C68 -175.0(2) . . . . ?
C31 C30 C66 N4 -3.8(2) . . . . ?
C31 C30 C66 C67 -175.04(14) . . . . ?
C31 C32 C33 C34 28.3(3) . . . . ?
C31 C32 C33 C42 -159.22(18) . . . . ?
C31 C32 N3 B2 160.21(16) . . . . ?
C31 C32 N3 C45 -13.6(2) . . . . ?
C31 C51 N4 C52 154.21(16) . . . . ?
C31 C51 N4 C66 4.33(19) . . . . ?
C32 C31 C51 C50 -6.5(3) . . . . ?
C32 C31 C51 N4 178.85(15) . . . . ?
C32 C33 C34 C35 9.1(3) . . . . ?
C32 C33 C34 C39 -177.53(17) . . . . ?
C32 C33 C42 C41 175.96(16) . . . . ?
C32 C33 C42 B2 -9.3(2) . . . . ?
C32 N3 C45 C46 -177.60(17) . . . . ?
C32 N3 C45 C50 0.1(3) . . . . ?
C33 C32 N3 B2 -15.62(19) . . . . ?
C33 C32 N3 C45 170.60(15) . . . . ?
C33 C34 C35 C36 176.31(18) . . . . ?
C33 C34 C39 C38 -179.59(17) . . . . ?
C33 C34 C39 C40 -3.3(3) . . . . ?
C33 C42 B2 C43 112.79(19) . . . . ?
C33 C42 B2 C44 -117.28(18) . . . . ?
C33 C42 B2 N3 0.54(19) . . . . ?
C34 C33 C42 C41 -10.9(3) . . . . ?
C34 C33 C42 B2 163.81(16) . . . . ?
C34 C35 C36 C37 1.2(3) . . . . ?
C34 C39 C40 C41 -4.1(3) . . . . ?
C35 C34 C39 C38 -5.8(3) . . . . ?
C35 C34 C39 C40 170.50(17) . . . . ?
C35 C36 C37 C38 -2.7(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 C34 4.4(3) . . . . ?
C37 C38 C39 C40 -171.82(19) . . . . ?
C38 C39 C40 C41 172.17(19) . . . . ?
C39 C34 C35 C36 3.1(3) . . . . ?
C39 C40 C41 C42 4.3(3) . . . . ?
C40 C41 C42 C33 3.2(3) . . . . ?
C40 C41 C42 B2 -170.56(19) . . . . ?
C41 C42 B2 C43 -73.1(3) . . . . ?
C41 C42 B2 C44 56.8(3) . . . . ?
C41 C42 B2 N3 174.62(18) . . . . ?
C42 C33 C34 C35 -162.46(17) . . . . ?
C42 C33 C34 C39 10.9(3) . . . . ?
C42 B2 N3 C32 9.20(18) . . . . ?
C42 B2 N3 C45 -177.57(16) . . . . ?
B2 N3 C45 C46 9.8(3) . . . . ?
B2 N3 C45 C50 -172.46(17) . . . . ?
C43 B2 N3 C32 -107.89(17) . . . . ?
C43 B2 N3 C45 65.3(2) . . . . ?
C44 B2 N3 C32 123.71(17) . . . . ?
C44 B2 N3 C45 -63.1(2) . . . . ?
N3 C32 C33 C34 -156.48(17) . . . . ?
N3 C32 C33 C42 16.0(2) . . . . ?
N3 C45 C46 C47 174.60(19) . . . . ?
N3 C45 C50 C49 -172.94(16) . . . . ?
N3 C45 C50 C51 9.8(3) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C45 C50 C51 C31 -6.3(2) . . . . ?
C45 C50 C51 N4 167.13(17) . . . . ?
C46 C45 C50 C49 4.8(3) . . . . ?
C46 C45 C50 C51 -172.49(17) . . . . ?
C46 C47 C48 C49 2.0(3) . . . . ?
C47 C48 C49 C50 -0.3(3) . . . . ?
C48 C49 C50 C45 -3.1(3) . . . . ?
C48 C49 C50 C51 173.82(19) . . . . ?
C49 C50 C51 C31 176.74(17) . . . . ?
C49 C50 C51 N4 -9.9(3) . . . . ?
C50 C45 C46 C47 -3.2(3) . . . . ?
C50 C51 N4 C52 -19.7(3) . . . . ?
C50 C51 N4 C66 -169.62(18) . . . . ?
C51 C31 C32 C33 -168.39(17) . . . . ?
C51 C31 C32 N3 16.7(2) . . . . ?
C51 N4 C52 C53 88.3(2) . . . . ?
C51 N4 C52 C57 -94.0(2) . . . . ?
C51 N4 C66 C30 -0.26(19) . . . . ?
C51 N4 C66 C67 166.6(2) . . . . ?
N4 C52 C53 C54 177.37(17) . . . . ?
N4 C52 C57 C56 -177.02(18) . . . . ?
N4 C66 C67 C15 -159.3(2) . . . . ?
N4 C66 C67 C68 18.1(4) . . . . ?
C52 N4 C66 C30 -152.14(16) . . . . ?
C52 N4 C66 C67 14.7(3) . . . . ?
C52 C53 C54 C55 -0.8(3) . . . . ?
C53 C52 C57 C56 0.7(3) . . . . ?
C53 C54 C55 C56 1.5(3) . . . . ?
C53 C54 C55 C58 -174.8(2) . . . . ?
C54 C55 C56 C57 -1.0(3) . . . . ?
C54 C55 C58 C59 85.6(3) . . . . ?
C55 C56 C57 C52 0.0(3) . . . . ?
C55 C58 C59 C60A 162.7(6) . . . . ?
C55 C58 C59 C60B -176.4(4) . . . . ?
C55 C58 C59 C60C -176.4(4) . . . . ?
C56 C55 C58 C59 -90.5(3) . . . . ?
C57 C52 C53 C54 -0.3(3) . . . . ?
C58 C55 C56 C57 175.2(2) . . . . ?
C58 C59 C60A C61A -173.9(7) . . . . ?
C58 C59 C60B C61B 157.8(6) . . . . ?
C58 C59 C60C C61C -173.2(7) . . . . ?
C59 C60A C61A C62A 74.9(13) . . . . ?
C59 C60B C61B C62B 54.2(12) . . . . ?
C59 C60C C61C C62C 55.7(16) . . . . ?
C60A C61A C62A C63A 169.3(10) . . . . ?
C61A C62A C63A C64A 179.9(11) . . . . ?
C62A C63A C64A C65A -67.3(15) . . . . ?
C60B C61B C62B C63B 53.1(14) . . . . ?
C61B C62B C63B C64B -179.3(11) . . . . ?
C62B C63B C64B C65B 179.8(11) . . . . ?
C60C C61C C62C C63C -170.7(13) . . . . ?
C61C C62C C63C C64C 169.0(13) . . . . ?
C62C C63C C64C C65C 40.8(19) . . . . ?
C66 C30 C31 C32 179.69(19) . . . . ?
C66 C30 C31 C51 6.26(19) . . . . ?
C66 N4 C52 C53 -125.69(19) . . . . ?
C66 N4 C52 C57 52.0(2) . . . . ?
C66 C67 C68 N1 -164.23(19) . . . . ?
C66 C67 C68 C69 13.5(3) . . . . ?
C67 C15 N2 C21 167.95(15) . . . . ?
C67 C15 N2 C30 5.27(19) . . . . ?
C67 C68 C69 C6 -161.44(18) . . . . ?
C67 C68 C69 C70 26.5(3) . . . . ?
C68 N1 C9 C10 -178.47(17) . . . . ?
C68 N1 C9 C14 0.7(3) . . . . ?
C68 C69 C70 C3 -177.65(17) . . . . ?
C68 C69 C70 C71 9.0(3) . . . . ?
C69 C6 B1 C7 111.8(2) . . . . ?
C69 C6 B1 C8 -117.70(19) . . . . ?
C69 C6 B1 N1 0.24(19) . . . . ?
C69 C70 C71 C72 176.06(18) . . . . ?
C70 C3 C4 C5 -4.6(3) . . . . ?
C70 C71 C72 C1 2.3(3) . . . . ?
C72 C1 C2 C3 -0.2(3) . . . . ?

_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_ac_wp_357a_130k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2430266'
loop_
_audit_author_name
_audit_author_address
'Michal Cyranski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H74 B2 N4 S2'
_chemical_formula_sum            'C76 H74 B2 N4 S2'
_chemical_formula_weight         1129.13
_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'
B B 0.0013 0.0007 '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'
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                   14.8961(5)
_cell_length_b                   23.8496(8)
_cell_length_c                   17.9551(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.520(2)
_cell_angle_gamma                90
_cell_volume                     6146.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9349
_cell_measurement_temperature    130.00
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0601 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8697.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.505
_diffrn_ambient_temperature      130.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9486
_reflns_number_total             11433
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         11433
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+3.8867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C99-C98
 1.5 with sigma of 0.01
 C100-C99
 1.5 with sigma of 0.005
 C97-C98
 1.5 with sigma of 0.01
 C98-C100
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C83) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C80) \\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: C69(0.8) H69A(0.8) H69B(0.8) C85(0.8) H85A(0.8) H85B(0.8) C86(0.8)
 H86A(0.8) H86B(0.8) C87(0.8) H87A(0.8) H87B(0.8) C92(0.8) H92A(0.8) H92B(0.8)
 H92C(0.8) C70(0.8) H70A(0.8) H70B(0.8) C73(0.8) H73A(0.8) H73B(0.8) C91(0.8)
 H91A(0.8) H91B(0.8) C71(0.8) H71A(0.8) H71B(0.8) C90(0.8) H90A(0.8) H90B(0.8)
 C72(0.8) H72A(0.8) H72B(0.8) C89(0.8) H89A(0.8) H89B(0.8) C88(0.8) H88A(0.8)
 H88B(0.8) C74(0.8) H74A(0.8) H74B(0.8) C75(0.8) H75A(0.8) H75B(0.8) C83(0.2)
 H83A(0.2) H83B(0.2) C81(0.2) H81A(0.2) H81B(0.2) C76(0.8) H76A(0.8) H76B(0.8)
 H76C(0.8) C82(0.2) H82A(0.2) H82B(0.2) C79(0.2) H79A(0.2) H79B(0.2) C78(0.2)
 H78A(0.2) H78B(0.2) C84(0.2) H84A(0.2) H84B(0.2) H84C(0.2) C80(0.2) H80A(0.2)
 H80B(0.2) C77(0.2) H77A(0.2) H77B(0.2) C94(0.2) H94A(0.2) H94B(0.2) C96(0.2)
 H96A(0.2) H96B(0.2) C97(0.2) H97A(0.2) H97B(0.2) C93(0.2) H93A(0.2) H93B(0.2)
 C95(0.2) H95A(0.2) H95B(0.2) C99(0.2) H99A(0.2) H99B(0.2) C98(0.2) H98A(0.2)
 H98B(0.2) C100(0.2) H10A(0.2) H10B(0.2) H10C(0.2)
 Fixed Uiso: C99(0.08) C98(0.08) C100(0.08)
5.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C70(H70A,
 H70B), C73(H73A,H73B), C91(H91A,H91B), C71(H71A,H71B), C90(H90A,H90B),
 C72(H72A,H72B), C89(H89A,H89B), C88(H88A,H88B), C74(H74A,H74B), C75(H75A,H75B),
  C83(H83A,H83B), C81(H81A,H81B), C82(H82A,H82B), C79(H79A,H79B), C78(H78A,
 H78B), C80(H80A,H80B), C77(H77A,H77B), C94(H94A,H94B), C96(H96A,H96B),
 C97(H97A,H97B), C93(H93A,H93B), C95(H95A,H95B), C99(H99A,H99B), C98(H98A,H98B)
5.b Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C), C76(H76A,H76B,H76C), C84(H84A,H84B,H84C), C100(H10A,H10B,
 H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S50 S 0.41640(3) 0.27519(2) 0.20950(3) 0.03412(13) Uani 1 1 d . . . . .
S26 S 0.49252(4) 0.77154(2) 0.10594(3) 0.03427(13) Uani 1 1 d . . . . .
N39 N 0.29086(9) 0.47879(5) 0.37528(7) 0.0152(3) Uani 1 1 d . . . . .
N5 N 0.45021(9) 0.59914(5) 0.30375(7) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.58404(9) 0.47762(5) 0.32096(7) 0.0151(3) Uani 1 1 d . . . . .
N15 N 0.77228(9) 0.60302(6) 0.31260(8) 0.0188(3) Uani 1 1 d . . . . .
C40 C 0.35486(10) 0.46492(6) 0.33811(9) 0.0146(3) Uani 1 1 d . . . . .
C8 C 0.50458(11) 0.51055(6) 0.31175(8) 0.0144(3) Uani 1 1 d . . . . .
C57 C 0.59131(10) 0.42185(6) 0.35273(9) 0.0148(3) Uani 1 1 d . . . . .
C3 C 0.61878(11) 0.56770(6) 0.29413(9) 0.0155(3) Uani 1 1 d . . . . .
C6 C 0.38461(11) 0.56464(6) 0.32294(9) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.52452(11) 0.56494(6) 0.29844(9) 0.0148(3) Uani 1 1 d . . . . .
C38 C 0.26648(11) 0.53400(6) 0.38315(9) 0.0155(3) Uani 1 1 d . . . . .
C33 C 0.30557(10) 0.57916(6) 0.35040(9) 0.0152(3) Uani 1 1 d . . . . .
C58 C 0.61064(11) 0.37678(7) 0.31077(9) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.41341(11) 0.50791(6) 0.32282(8) 0.0146(3) Uani 1 1 d . . . . .
C63 C 0.45696(11) 0.65929(6) 0.31091(9) 0.0165(3) Uani 1 1 d . . . . .
C62 C 0.57506(11) 0.41387(7) 0.42440(9) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.65497(11) 0.51304(6) 0.31429(9) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.68023(11) 0.61068(7) 0.28344(9) 0.0169(3) Uani 1 1 d . . . . .
C45 C 0.35432(10) 0.40401(6) 0.32528(9) 0.0164(3) Uani 1 1 d . . . . .
C44 C 0.30947(11) 0.37876(7) 0.37622(10) 0.0194(3) Uani 1 1 d . . . . .
C21 C 0.66137(11) 0.66730(7) 0.24995(9) 0.0191(3) Uani 1 1 d . . . . .
C9 C 0.75322(11) 0.50297(7) 0.33579(9) 0.0184(3) Uani 1 1 d . . . . .
C37 C 0.19820(11) 0.54519(7) 0.42245(10) 0.0197(3) Uani 1 1 d . . . . .
C34 C 0.26792(12) 0.63321(7) 0.35298(10) 0.0198(3) Uani 1 1 d . . . . .
C25 C 0.58412(12) 0.68922(7) 0.19245(10) 0.0215(4) Uani 1 1 d . . . . .
C20 C 0.74132(12) 0.69990(7) 0.27990(10) 0.0222(4) Uani 1 1 d . . . . .
C35 C 0.19846(12) 0.64242(7) 0.38858(10) 0.0221(4) Uani 1 1 d . . . . .
C59 C 0.61291(12) 0.32320(7) 0.34126(10) 0.0217(4) Uani 1 1 d . . . . .
C36 C 0.16480(12) 0.59853(7) 0.42501(10) 0.0225(4) Uani 1 1 d . . . . .
C49 C 0.38327(11) 0.37156(7) 0.26952(10) 0.0196(3) Uani 1 1 d . . . . .
C32 C 0.50230(12) 0.66392(7) 0.13988(9) 0.0227(4) Uani 1 1 d . . . . .
C14 C 0.80958(11) 0.55131(7) 0.33826(10) 0.0207(3) Uani 1 1 d . . . . .
C68 C 0.52473(12) 0.68241(7) 0.37095(10) 0.0210(3) Uani 1 1 d . . . . .
C61 C 0.57526(12) 0.35984(7) 0.45325(10) 0.0226(4) Uani 1 1 d . . . . .
C56 C 0.41456(11) 0.38535(7) 0.20126(10) 0.0226(4) Uani 1 1 d . . . . .
C64 C 0.39709(12) 0.69342(7) 0.25693(10) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.58755(13) 0.74729(8) 0.17796(10) 0.0268(4) Uani 1 1 d . . . . .
C55 C 0.42228(12) 0.43706(8) 0.16623(10) 0.0248(4) Uani 1 1 d . . . . .
C60 C 0.59300(12) 0.31381(7) 0.41175(10) 0.0235(4) Uani 1 1 d . . . . .
C22 C 0.73886(14) 0.75757(8) 0.26438(11) 0.0278(4) Uani 1 1 d . . . . .
C31 C 0.47283(13) 0.60787(8) 0.12950(10) 0.0239(4) Uani 1 1 d . . . . .
C10 C 0.79813(12) 0.45151(7) 0.36095(11) 0.0247(4) Uani 1 1 d . . . . .
C65 C 0.40566(13) 0.75109(7) 0.26438(11) 0.0255(4) Uani 1 1 d . . . . .
C46 C 0.30541(12) 0.32034(7) 0.38085(11) 0.0261(4) Uani 1 1 d . . . . .
C23 C 0.66183(14) 0.78179(8) 0.21543(11) 0.0306(4) Uani 1 1 d . . . . .
C27 C 0.44556(13) 0.70443(8) 0.09172(10) 0.0288(4) Uani 1 1 d . . . . .
C42 C 0.31708(14) 0.43160(8) 0.50925(11) 0.0285(4) Uani 1 1 d . . . . .
C48 C 0.37733(12) 0.31296(7) 0.27747(11) 0.0256(4) Uani 1 1 d . . . . .
C67 C 0.53338(14) 0.74042(7) 0.37688(11) 0.0286(4) Uani 1 1 d . . . . .
C30 C 0.38797(13) 0.59428(9) 0.07912(10) 0.0295(4) Uani 1 1 d . . . . .
C43 C 0.15178(13) 0.41253(8) 0.40325(13) 0.0294(4) Uani 1 1 d . . . . .
C47 C 0.34151(13) 0.28710(7) 0.33313(12) 0.0297(4) Uani 1 1 d . . . . .
C66 C 0.47458(14) 0.77553(7) 0.32384(11) 0.0305(4) Uani 1 1 d . . . . .
C51 C 0.43816(12) 0.33671(8) 0.16566(11) 0.0294(4) Uani 1 1 d . . . . .
C13 C 0.90706(13) 0.54664(8) 0.36629(13) 0.0337(4) Uani 1 1 d . . . . .
C11 C 0.89310(13) 0.44810(8) 0.38747(13) 0.0343(5) Uani 1 1 d . . . . .
C28 C 0.36029(14) 0.69079(9) 0.04026(11) 0.0344(5) Uani 1 1 d . . . . .
C19 C 0.90954(14) 0.66493(9) 0.27829(14) 0.0348(5) Uani 1 1 d . . . . .
C29 C 0.33109(14) 0.63603(9) 0.03555(11) 0.0355(5) Uani 1 1 d . . . . .
C54 C 0.45803(14) 0.43955(9) 0.10285(11) 0.0340(4) Uani 1 1 d . . . . .
C18 C 0.86520(18) 0.67654(9) 0.41510(12) 0.0384(5) Uani 1 1 d . . . . .
B41 B 0.26247(13) 0.42388(7) 0.41909(11) 0.0188(4) Uani 1 1 d . . . . .
C69 C 0.5828(3) 0.25488(19) 0.4404(3) 0.0280(8) Uani 0.8 1 d . . P A 1
H69A H 0.5800 0.2280 0.3978 0.034 Uiso 0.8 1 calc R U P A 1
H69B H 0.5232 0.2523 0.4548 0.034 Uiso 0.8 1 calc R U P A 1
C52 C 0.47453(15) 0.33918(10) 0.10207(12) 0.0386(5) Uani 1 1 d . . . . .
C12 C 0.94744(14) 0.49611(9) 0.39028(15) 0.0421(5) Uani 1 1 d . . . . .
C53 C 0.48544(15) 0.39053(10) 0.07171(12) 0.0422(5) Uani 1 1 d . . . . .
B17 B 0.82856(14) 0.66282(8) 0.32366(12) 0.0239(4) Uani 1 1 d . . . . .
C85 C 0.4906(4) 0.8381(2) 0.3283(3) 0.0372(10) Uani 0.8 1 d . . P B 3
H85A H 0.5402 0.8469 0.3758 0.045 Uiso 0.8 1 calc R U P B 3
H85B H 0.5129 0.8501 0.2835 0.045 Uiso 0.8 1 calc R U P B 3
C86 C 0.4045(3) 0.87113(13) 0.32879(19) 0.0314(7) Uani 0.8 1 d . . P B 3
H86A H 0.3761 0.8543 0.3675 0.038 Uiso 0.8 1 calc R U P B 3
H86B H 0.3591 0.8673 0.2775 0.038 Uiso 0.8 1 calc R U P B 3
C87 C 0.4208(2) 0.93321(11) 0.34690(16) 0.0327(6) Uani 0.8 1 d . . P B 3
H87A H 0.4620 0.9373 0.3999 0.039 Uiso 0.8 1 calc R U P B 3
H87B H 0.4535 0.9497 0.3108 0.039 Uiso 0.8 1 calc R U P B 3
C92 C 0.4282(2) 1.13724(11) 0.44122(17) 0.0437(7) Uani 0.8 1 d . . P B 3
H92A H 0.4935 1.1258 0.4599 0.066 Uiso 0.8 1 calc R U P B 3
H92B H 0.3905 1.1159 0.4685 0.066 Uiso 0.8 1 calc R U P B 3
H92C H 0.4227 1.1774 0.4509 0.066 Uiso 0.8 1 calc R U P B 3
C70 C 0.6623(2) 0.23815(10) 0.50979(15) 0.0341(6) Uani 0.8 1 d . . P A 1
H70A H 0.6674 0.2665 0.5510 0.041 Uiso 0.8 1 calc R U P A 1
H70B H 0.6465 0.2019 0.5300 0.041 Uiso 0.8 1 calc R U P A 1
C73 C 0.7362(2) 0.12795(15) 0.45911(19) 0.0373(7) Uani 0.8 1 d . . P A 1
H73A H 0.6683 0.1279 0.4537 0.045 Uiso 0.8 1 calc R U P A 1
H73B H 0.7680 0.1205 0.5141 0.045 Uiso 0.8 1 calc R U P A 1
C91 C 0.3935(2) 1.12584(11) 0.35447(18) 0.0424(7) Uani 0.8 1 d . . P B 3
H91A H 0.3269 1.1365 0.3366 0.051 Uiso 0.8 1 calc R U P B 3
H91B H 0.4284 1.1501 0.3272 0.051 Uiso 0.8 1 calc R U P B 3
C71 C 0.7556(2) 0.23262(12) 0.49302(16) 0.0368(6) Uani 0.8 1 d . . P A 1
H71A H 0.8035 0.2269 0.5426 0.044 Uiso 0.8 1 calc R U P A 1
H71B H 0.7700 0.2685 0.4710 0.044 Uiso 0.8 1 calc R U P A 1
C90 C 0.4036(2) 1.06508(11) 0.33174(17) 0.0459(7) Uani 0.8 1 d . . P B 3
H90A H 0.4698 1.0537 0.3497 0.055 Uiso 0.8 1 calc R U P B 3
H90B H 0.3836 1.0615 0.2747 0.055 Uiso 0.8 1 calc R U P B 3
C72 C 0.76444(19) 0.18548(11) 0.43805(15) 0.0378(6) Uani 0.8 1 d . . P A 1
H72A H 0.7257 0.1950 0.3857 0.045 Uiso 0.8 1 calc R U P A 1
H72B H 0.8300 0.1837 0.4357 0.045 Uiso 0.8 1 calc R U P A 1
C89 C 0.3432(2) 1.02547(11) 0.3682(2) 0.0474(8) Uani 0.8 1 d . . P B 3
H89A H 0.3706 1.0252 0.4248 0.057 Uiso 0.8 1 calc R U P B 3
H89B H 0.2802 1.0421 0.3584 0.057 Uiso 0.8 1 calc R U P B 3
C88 C 0.3322(2) 0.96556(11) 0.3408(2) 0.0501(8) Uani 0.8 1 d . . P B 3
H88A H 0.2953 0.9653 0.2861 0.060 Uiso 0.8 1 calc R U P B 3
H88B H 0.2955 0.9454 0.3709 0.060 Uiso 0.8 1 calc R U P B 3
C74 C 0.7588(2) 0.08081(12) 0.41029(17) 0.0452(7) Uani 0.8 1 d . . P A 1
H74A H 0.7321 0.0902 0.3551 0.054 Uiso 0.8 1 calc R U P A 1
H74B H 0.8273 0.0786 0.4197 0.054 Uiso 0.8 1 calc R U P A 1
C75 C 0.7230(3) 0.02402(13) 0.4256(2) 0.0568(9) Uani 0.8 1 d . . P A 1
H75A H 0.6548 0.0265 0.4181 0.068 Uiso 0.8 1 calc R U P A 1
H75B H 0.7515 0.0139 0.4803 0.068 Uiso 0.8 1 calc R U P A 1
C83 C 0.7115(12) -0.0277(6) 0.4008(9) 0.052(4) Uani 0.2 1 d . U P A 2
H83A H 0.7630 -0.0345 0.4478 0.062 Uiso 0.2 1 calc R U P A 2
H83B H 0.6524 -0.0358 0.4140 0.062 Uiso 0.2 1 calc R U P A 2
H55 H 0.4014(13) 0.4704(8) 0.1844(11) 0.027(5) Uiso 1 1 d . . . . .
H37 H 0.1741(13) 0.5152(8) 0.4456(10) 0.021(5) Uiso 1 1 d . . . . .
H34 H 0.2902(12) 0.6639(8) 0.3299(10) 0.019(4) Uiso 1 1 d . . . . .
H58 H 0.6212(12) 0.3835(7) 0.2610(11) 0.020(5) Uiso 1 1 d . . . . .
H35 H 0.1732(13) 0.6807(8) 0.3888(11) 0.027(5) Uiso 1 1 d . . . . .
H31 H 0.5096(13) 0.5787(8) 0.1563(11) 0.021(5) Uiso 1 1 d . . . . .
H68 H 0.5646(13) 0.6591(8) 0.4073(11) 0.019(4) Uiso 1 1 d . . . . .
H47 H 0.3407(14) 0.2464(9) 0.3366(12) 0.034(5) Uiso 1 1 d . . . . .
H64 H 0.3485(13) 0.6769(8) 0.2154(11) 0.020(5) Uiso 1 1 d . . . . .
H59 H 0.6259(14) 0.2908(9) 0.3110(12) 0.032(5) Uiso 1 1 d . . . . .
H36 H 0.1149(14) 0.6056(8) 0.4513(11) 0.029(5) Uiso 1 1 d . . . . .
H62 H 0.5631(13) 0.4458(8) 0.4523(11) 0.026(5) Uiso 1 1 d . . . . .
H22 H 0.7925(14) 0.7813(8) 0.2899(12) 0.030(5) Uiso 1 1 d . . . . .
H46 H 0.2746(14) 0.3033(8) 0.4180(12) 0.031(5) Uiso 1 1 d . . . . .
H23 H 0.6594(15) 0.8232(9) 0.2032(12) 0.038(6) Uiso 1 1 d . . . . .
H54 H 0.4642(14) 0.4750(9) 0.0811(12) 0.031(5) Uiso 1 1 d . . . . .
H29 H 0.2704(16) 0.6259(9) 0.0004(13) 0.040(6) Uiso 1 1 d . . . . .
H67 H 0.5809(15) 0.7559(9) 0.4192(13) 0.034(5) Uiso 1 1 d . . . . .
H65 H 0.3623(15) 0.7760(9) 0.2260(12) 0.033(5) Uiso 1 1 d . . . . .
H10 H 0.7601(15) 0.4183(9) 0.3597(12) 0.035(6) Uiso 1 1 d . . . . .
H42A H 0.3868(16) 0.4354(9) 0.5193(12) 0.037(6) Uiso 1 1 d . . . . .
H43A H 0.1145(16) 0.4251(9) 0.3532(14) 0.043(6) Uiso 1 1 d . . . . .
H43B H 0.1415(16) 0.3726(11) 0.4042(13) 0.048(7) Uiso 1 1 d . . . . .
H52 H 0.4907(16) 0.3029(10) 0.0795(14) 0.049(6) Uiso 1 1 d . . . . .
H28 H 0.3205(16) 0.7195(10) 0.0092(14) 0.045(6) Uiso 1 1 d . . . . .
H61 H 0.5616(14) 0.3542(8) 0.5027(12) 0.032(5) Uiso 1 1 d . . . . .
H42B H 0.2980(16) 0.4644(10) 0.5317(13) 0.046(6) Uiso 1 1 d . . . . .
H30 H 0.3679(15) 0.5539(9) 0.0739(12) 0.035(6) Uiso 1 1 d . . . . .
H42C H 0.3042(15) 0.3984(9) 0.5387(12) 0.038(6) Uiso 1 1 d . . . . .
H13 H 0.9454(15) 0.5797(9) 0.3672(12) 0.037(6) Uiso 1 1 d . . . . .
H18A H 0.9172(18) 0.6522(11) 0.4451(15) 0.058(7) Uiso 1 1 d . . . . .
H43C H 0.1241(15) 0.4279(9) 0.4449(13) 0.040(6) Uiso 1 1 d . . . . .
H18B H 0.8139(17) 0.6758(10) 0.4417(14) 0.050(7) Uiso 1 1 d . . . . .
H18C H 0.8899(17) 0.7155(11) 0.4206(14) 0.054(7) Uiso 1 1 d . . . . .
H19A H 0.9163(17) 0.7043(11) 0.2653(14) 0.054(7) Uiso 1 1 d . . . . .
H19B H 0.9714(18) 0.6524(10) 0.3096(14) 0.051(7) Uiso 1 1 d . . . . .
H11 H 0.9237(15) 0.4119(10) 0.4060(13) 0.041(6) Uiso 1 1 d . . . . .
H19C H 0.894(2) 0.6445(12) 0.2292(18) 0.072(9) Uiso 1 1 d . . . . .
H53 H 0.5121(18) 0.3935(11) 0.0279(16) 0.063(8) Uiso 1 1 d . . . . .
H12 H 1.0145(17) 0.4951(9) 0.4088(13) 0.045(6) Uiso 1 1 d . . . . .
C81 C 0.7113(8) 0.0721(4) 0.4492(6) 0.036(2) Uani 0.2 1 d . . P A 2
H81A H 0.6569 0.0622 0.4684 0.044 Uiso 0.2 1 calc R U P A 2
H81B H 0.7683 0.0651 0.4915 0.044 Uiso 0.2 1 calc R U P A 2
C76 C 0.7430(5) -0.02233(19) 0.3744(3) 0.0882(16) Uani 0.8 1 d . U P A 1
H76A H 0.7206 -0.0582 0.3892 0.132 Uiso 0.8 1 calc R U P A 1
H76B H 0.8103 -0.0246 0.3805 0.132 Uiso 0.8 1 calc R U P A 1
H76C H 0.7111 -0.0141 0.3203 0.132 Uiso 0.8 1 calc R U P A 1
C82 C 0.7123(10) 0.0337(5) 0.3795(8) 0.047(3) Uani 0.2 1 d . . P A 2
H82A H 0.6572 0.0420 0.3360 0.056 Uiso 0.2 1 calc R U P A 2
H82B H 0.7688 0.0417 0.3621 0.056 Uiso 0.2 1 calc R U P A 2
C79 C 0.7112(9) 0.1716(4) 0.4978(7) 0.045(3) Uani 0.2 1 d . U P A 2
H79A H 0.7710 0.1649 0.5371 0.054 Uiso 0.2 1 calc R U P A 2
H79B H 0.6601 0.1614 0.5209 0.054 Uiso 0.2 1 calc R U P A 2
C78 C 0.7034(11) 0.2344(6) 0.4765(9) 0.050(3) Uani 0.2 1 d . U P A 2
H78A H 0.7322 0.2562 0.5237 0.060 Uiso 0.2 1 calc R U P A 2
H78B H 0.7405 0.2414 0.4392 0.060 Uiso 0.2 1 calc R U P A 2
C84 C 0.7210(11) -0.0676(5) 0.3401(7) 0.059(4) Uani 0.2 1 d . . P A 2
H84A H 0.6661 -0.0650 0.2956 0.089 Uiso 0.2 1 calc R U P A 2
H84B H 0.7263 -0.1059 0.3607 0.089 Uiso 0.2 1 calc R U P A 2
H84C H 0.7770 -0.0585 0.3237 0.089 Uiso 0.2 1 calc R U P A 2
C80 C 0.7063(12) 0.1342(7) 0.4282(10) 0.053(4) Uani 0.2 1 d . U P A 2
H80A H 0.7585 0.1436 0.4060 0.064 Uiso 0.2 1 calc R U P A 2
H80B H 0.6474 0.1417 0.3883 0.064 Uiso 0.2 1 calc R U P A 2
C77 C 0.6133(11) 0.2551(10) 0.4446(14) 0.036(5) Uani 0.2 1 d . U P A 2
H77A H 0.5799 0.2513 0.4851 0.043 Uiso 0.2 1 calc R U P A 2
H77B H 0.5828 0.2290 0.4026 0.043 Uiso 0.2 1 calc R U P A 2
C94 C 0.3566(10) 0.8620(5) 0.3198(7) 0.030(3) Uani 0.2 1 d . . P B 4
H94A H 0.3290 0.8636 0.2632 0.036 Uiso 0.2 1 calc R U P B 4
H94B H 0.3193 0.8356 0.3418 0.036 Uiso 0.2 1 calc R U P B 4
C96 C 0.3955(8) 0.9657(5) 0.3200(7) 0.038(2) Uani 0.2 1 d . . P B 4
H96A H 0.3690 0.9645 0.2632 0.045 Uiso 0.2 1 calc R U P B 4
H96B H 0.4630 0.9577 0.3304 0.045 Uiso 0.2 1 calc R U P B 4
C97 C 0.3848(10) 1.0259(6) 0.3470(7) 0.046(3) Uani 0.2 1 d D U P B 4
H97A H 0.4195 1.0482 0.3174 0.055 Uiso 0.2 1 calc R U P B 4
H97B H 0.3183 1.0341 0.3224 0.055 Uiso 0.2 1 calc R U P B 4
C93 C 0.4583(13) 0.8403(9) 0.3369(13) 0.033(4) Uani 0.2 1 d . . P B 4
H93A H 0.4900 0.8493 0.3915 0.040 Uiso 0.2 1 calc R U P B 4
H93B H 0.4902 0.8620 0.3045 0.040 Uiso 0.2 1 calc R U P B 4
C95 C 0.3530(8) 0.9194(5) 0.3538(7) 0.044(3) Uani 0.2 1 d . . P B 4
H95A H 0.2869 0.9289 0.3484 0.053 Uiso 0.2 1 calc R U P B 4
H95B H 0.3844 0.9175 0.4098 0.053 Uiso 0.2 1 calc R U P B 4
C99 C 0.4063(15) 1.1211(6) 0.4107(10) 0.080 Uiso 0.2 1 d D U P B 4
H99A H 0.3458 1.1380 0.4112 0.096 Uiso 0.2 1 calc R U P B 4
H99B H 0.4552 1.1374 0.4538 0.096 Uiso 0.2 1 calc R U P B 4
C98 C 0.4024(13) 1.0571(5) 0.4208(7) 0.080 Uiso 0.2 1 d D U P B 4
H98A H 0.4623 1.0443 0.4556 0.096 Uiso 0.2 1 calc R U P B 4
H98B H 0.3526 1.0481 0.4460 0.096 Uiso 0.2 1 calc R U P B 4
C100 C 0.4275(14) 1.1333(7) 0.3353(10) 0.080 Uiso 0.2 1 d D U P B 4
H10A H 0.3747 1.1531 0.3010 0.120 Uiso 0.2 1 calc R U P B 4
H10B H 0.4383 1.0980 0.3110 0.120 Uiso 0.2 1 calc R U P B 4
H10C H 0.4834 1.1568 0.3445 0.120 Uiso 0.2 1 calc R U P B 4


_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
S50 C48 1.7379(18) . ?
S50 C51 1.736(2) . ?
S26 C24 1.7409(19) . ?
S26 C27 1.738(2) . ?
N39 C40 1.343(2) . ?
N39 C38 1.383(2) . ?
N39 B41 1.640(2) . ?
N5 C6 1.389(2) . ?
N5 C4 1.399(2) . ?
N5 C63 1.442(2) . ?
N1 C8 1.3930(19) . ?
N1 C57 1.4400(19) . ?
N1 C2 1.383(2) . ?
N15 C16 1.343(2) . ?
N15 C14 1.380(2) . ?
N15 B17 1.639(2) . ?
C40 C7 1.420(2) . ?
C40 C45 1.471(2) . ?
C8 C4 1.366(2) . ?
C8 C7 1.426(2) . ?
C57 C58 1.386(2) . ?
C57 C62 1.385(2) . ?
C3 C4 1.428(2) . ?
C3 C2 1.420(2) . ?
C3 C16 1.421(2) . ?
C6 C33 1.435(2) . ?
C6 C7 1.419(2) . ?
C38 C33 1.424(2) . ?
C38 C37 1.410(2) . ?
C33 C34 1.412(2) . ?
C58 C59 1.387(2) . ?
C58 H58 0.961(19) . ?
C63 C68 1.379(2) . ?
C63 C64 1.391(2) . ?
C62 C61 1.389(2) . ?
C62 H62 0.95(2) . ?
C2 C9 1.430(2) . ?
C16 C21 1.474(2) . ?
C45 C44 1.405(2) . ?
C45 C49 1.421(2) . ?
C44 C46 1.398(2) . ?
C44 B41 1.590(2) . ?
C21 C25 1.424(2) . ?
C21 C20 1.403(2) . ?
C9 C14 1.420(2) . ?
C9 C10 1.413(2) . ?
C37 C36 1.371(2) . ?
C37 H37 0.946(19) . ?
C34 C35 1.371(2) . ?
C34 H34 0.943(19) . ?
C25 C32 1.458(2) . ?
C25 C24 1.413(2) . ?
C20 C22 1.402(2) . ?
C20 B17 1.594(3) . ?
C35 C36 1.397(2) . ?
C35 H35 0.99(2) . ?
C59 C60 1.393(2) . ?
C59 H59 0.99(2) . ?
C36 H36 1.00(2) . ?
C49 C56 1.460(2) . ?
C49 C48 1.410(2) . ?
C32 C31 1.404(3) . ?
C32 C27 1.416(2) . ?
C14 C13 1.408(2) . ?
C68 C67 1.391(2) . ?
C68 H68 0.938(19) . ?
C61 C60 1.391(2) . ?
C61 H61 0.97(2) . ?
C56 C55 1.403(3) . ?
C56 C51 1.413(2) . ?
C64 C65 1.385(2) . ?
C64 H64 0.973(19) . ?
C24 C23 1.398(3) . ?
C55 C54 1.381(3) . ?
C55 H55 0.94(2) . ?
C60 C69 1.518(5) . ?
C60 C77 1.52(2) . ?
C22 C23 1.372(3) . ?
C22 H22 0.99(2) . ?
C31 C30 1.382(3) . ?
C31 H31 0.934(19) . ?
C10 C11 1.369(3) . ?
C10 H10 0.97(2) . ?
C65 C66 1.395(3) . ?
C65 H65 1.00(2) . ?
C46 C47 1.378(3) . ?
C46 H46 0.99(2) . ?
C23 H23 1.01(2) . ?
C27 C28 1.395(3) . ?
C42 B41 1.616(3) . ?
C42 H42A 1.01(2) . ?
C42 H42B 0.96(2) . ?
C42 H42C 1.00(2) . ?
C48 C47 1.396(3) . ?
C67 C66 1.389(3) . ?
C67 H67 0.96(2) . ?
C30 C29 1.402(3) . ?
C30 H30 1.01(2) . ?
C43 B41 1.619(3) . ?
C43 H43A 0.97(2) . ?
C43 H43B 0.97(3) . ?
C43 H43C 1.01(2) . ?
C47 H47 0.97(2) . ?
C66 C85 1.511(6) . ?
C66 C93 1.59(2) . ?
C51 C52 1.390(3) . ?
C13 C12 1.364(3) . ?
C13 H13 0.97(2) . ?
C11 C12 1.395(3) . ?
C11 H11 0.99(2) . ?
C28 C29 1.372(3) . ?
C28 H28 0.98(2) . ?
C19 B17 1.627(3) . ?
C19 H19A 0.98(3) . ?
C19 H19B 0.99(3) . ?
C19 H19C 0.98(3) . ?
C29 H29 0.98(2) . ?
C54 C53 1.403(3) . ?
C54 H54 0.95(2) . ?
C18 B17 1.619(3) . ?
C18 H18A 1.00(3) . ?
C18 H18B 1.00(3) . ?
C18 H18C 0.99(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.525(5) . ?
C52 C53 1.368(3) . ?
C52 H52 1.01(2) . ?
C12 H12 0.96(2) . ?
C53 H53 0.97(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.507(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.521(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.507(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C91 1.529(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.505(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.513(4) . ?
C73 C74 1.518(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.524(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.525(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.564(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C88 1.505(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.508(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.518(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C82 1.515(19) . ?
C83 C84 1.484(19) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.555(16) . ?
C81 C80 1.525(18) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.542(17) . ?
C79 C80 1.52(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.40(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C93 1.552(19) . ?
C94 C95 1.506(16) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.538(16) . ?
C96 C95 1.481(16) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.481(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.539(10) . ?
C99 C100 1.500(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 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
C51 S50 C48 91.06(9) . . ?
C27 S26 C24 91.07(9) . . ?
C40 N39 C38 121.72(13) . . ?
C40 N39 B41 110.49(12) . . ?
C38 N39 B41 127.06(12) . . ?
C6 N5 C4 107.07(12) . . ?
C6 N5 C63 127.17(13) . . ?
C4 N5 C63 123.29(13) . . ?
C8 N1 C57 122.64(12) . . ?
C2 N1 C8 106.86(12) . . ?
C2 N1 C57 128.34(13) . . ?
C16 N15 C14 121.98(14) . . ?
C16 N15 B17 111.38(13) . . ?
C14 N15 B17 126.14(14) . . ?
N39 C40 C7 118.21(14) . . ?
N39 C40 C45 110.25(13) . . ?
C7 C40 C45 131.39(14) . . ?
N1 C8 C7 140.31(14) . . ?
C4 C8 N1 109.79(13) . . ?
C4 C8 C7 109.03(13) . . ?
C58 C57 N1 120.36(14) . . ?
C62 C57 N1 118.80(13) . . ?
C62 C57 C58 120.79(14) . . ?
C2 C3 C4 104.81(13) . . ?
C2 C3 C16 118.83(14) . . ?
C16 C3 C4 135.95(14) . . ?
N5 C6 C33 129.66(14) . . ?
N5 C6 C7 109.34(13) . . ?
C7 C6 C33 120.43(14) . . ?
N5 C4 C3 141.65(14) . . ?
C8 C4 N5 109.20(13) . . ?
C8 C4 C3 108.43(13) . . ?
N39 C38 C33 122.03(13) . . ?
N39 C38 C37 118.41(14) . . ?
C37 C38 C33 119.52(14) . . ?
C38 C33 C6 115.02(13) . . ?
C34 C33 C6 126.96(14) . . ?
C34 C33 C38 117.85(14) . . ?
C57 C58 C59 119.11(15) . . ?
C57 C58 H58 119.1(11) . . ?
C59 C58 H58 121.8(11) . . ?
C40 C7 C8 135.74(14) . . ?
C6 C7 C40 119.12(14) . . ?
C6 C7 C8 104.93(13) . . ?
C68 C63 N5 119.10(14) . . ?
C68 C63 C64 120.62(15) . . ?
C64 C63 N5 120.26(14) . . ?
C57 C62 C61 119.38(15) . . ?
C57 C62 H62 118.8(11) . . ?
C61 C62 H62 121.9(11) . . ?
N1 C2 C3 109.63(13) . . ?
N1 C2 C9 128.64(14) . . ?
C3 C2 C9 120.94(14) . . ?
N15 C16 C3 118.46(14) . . ?
N15 C16 C21 110.30(13) . . ?
C3 C16 C21 131.02(15) . . ?
C44 C45 C40 107.77(13) . . ?
C44 C45 C49 120.82(14) . . ?
C49 C45 C40 131.19(15) . . ?
C45 C44 B41 111.89(14) . . ?
C46 C44 C45 120.11(15) . . ?
C46 C44 B41 127.88(15) . . ?
C25 C21 C16 131.37(15) . . ?
C20 C21 C16 107.56(14) . . ?
C20 C21 C25 120.84(15) . . ?
C14 C9 C2 115.20(14) . . ?
C10 C9 C2 126.50(15) . . ?
C10 C9 C14 118.03(15) . . ?
C38 C37 H37 119.1(11) . . ?
C36 C37 C38 120.62(15) . . ?
C36 C37 H37 120.2(11) . . ?
C33 C34 H34 120.3(11) . . ?
C35 C34 C33 121.17(15) . . ?
C35 C34 H34 118.5(11) . . ?
C21 C25 C32 133.71(15) . . ?
C24 C25 C21 115.57(16) . . ?
C24 C25 C32 110.59(15) . . ?
C21 C20 B17 112.19(14) . . ?
C22 C20 C21 119.54(16) . . ?
C22 C20 B17 128.08(16) . . ?
C34 C35 C36 120.55(15) . . ?
C34 C35 H35 119.1(11) . . ?
C36 C35 H35 120.4(11) . . ?
C58 C59 C60 121.21(15) . . ?
C58 C59 H59 119.2(12) . . ?
C60 C59 H59 119.5(12) . . ?
C37 C36 C35 120.04(15) . . ?
C37 C36 H36 119.8(11) . . ?
C35 C36 H36 120.1(11) . . ?
C45 C49 C56 133.94(15) . . ?
C48 C49 C45 115.43(15) . . ?
C48 C49 C56 110.54(15) . . ?
C31 C32 C25 131.12(16) . . ?
C31 C32 C27 117.03(17) . . ?
C27 C32 C25 111.85(16) . . ?
N15 C14 C9 122.22(15) . . ?
N15 C14 C13 118.32(15) . . ?
C13 C14 C9 119.44(16) . . ?
C63 C68 C67 119.39(16) . . ?
C63 C68 H68 120.1(11) . . ?
C67 C68 H68 120.5(11) . . ?
C62 C61 C60 120.95(16) . . ?
C62 C61 H61 119.3(12) . . ?
C60 C61 H61 119.8(12) . . ?
C55 C56 C49 131.07(15) . . ?
C55 C56 C51 117.28(16) . . ?
C51 C56 C49 111.63(16) . . ?
C63 C64 H64 120.2(11) . . ?
C65 C64 C63 119.25(16) . . ?
C65 C64 H64 120.5(11) . . ?
C25 C24 S26 113.59(14) . . ?
C23 C24 S26 122.91(14) . . ?
C23 C24 C25 123.45(17) . . ?
C56 C55 H55 120.8(12) . . ?
C54 C55 C56 120.22(17) . . ?
C54 C55 H55 119.0(12) . . ?
C59 C60 C69 121.4(2) . . ?
C59 C60 C77 115.6(9) . . ?
C61 C60 C59 118.47(15) . . ?
C61 C60 C69 119.9(2) . . ?
C61 C60 C77 124.5(9) . . ?
C20 C22 H22 119.7(12) . . ?
C23 C22 C20 120.88(18) . . ?
C23 C22 H22 119.4(12) . . ?
C32 C31 H31 121.4(12) . . ?
C30 C31 C32 120.60(17) . . ?
C30 C31 H31 118.0(11) . . ?
C9 C10 H10 118.6(12) . . ?
C11 C10 C9 121.31(17) . . ?
C11 C10 H10 120.1(12) . . ?
C64 C65 C66 121.25(16) . . ?
C64 C65 H65 119.8(12) . . ?
C66 C65 H65 118.9(12) . . ?
C44 C46 H46 118.9(12) . . ?
C47 C46 C44 120.41(17) . . ?
C47 C46 H46 120.7(12) . . ?
C24 C23 H23 119.5(12) . . ?
C22 C23 C24 118.61(17) . . ?
C22 C23 H23 121.7(12) . . ?
C32 C27 S26 112.81(14) . . ?
C28 C27 S26 124.86(15) . . ?
C28 C27 C32 122.31(18) . . ?
B41 C42 H42A 114.0(12) . . ?
B41 C42 H42B 112.9(14) . . ?
B41 C42 H42C 108.9(12) . . ?
H42A C42 H42B 105.0(18) . . ?
H42A C42 H42C 108.1(17) . . ?
H42B C42 H42C 107.6(18) . . ?
C49 C48 S50 113.63(14) . . ?
C47 C48 S50 122.52(13) . . ?
C47 C48 C49 123.83(16) . . ?
C68 C67 H67 118.4(13) . . ?
C66 C67 C68 121.24(18) . . ?
C66 C67 H67 120.3(12) . . ?
C31 C30 C29 120.60(19) . . ?
C31 C30 H30 118.9(12) . . ?
C29 C30 H30 120.5(12) . . ?
B41 C43 H43A 114.5(13) . . ?
B41 C43 H43B 108.7(14) . . ?
B41 C43 H43C 113.9(13) . . ?
H43A C43 H43B 105.6(19) . . ?
H43A C43 H43C 109.1(18) . . ?
H43B C43 H43C 104.2(18) . . ?
C46 C47 C48 118.58(16) . . ?
C46 C47 H47 121.4(12) . . ?
C48 C47 H47 120.0(12) . . ?
C65 C66 C85 121.8(3) . . ?
C65 C66 C93 114.1(8) . . ?
C67 C66 C65 118.22(16) . . ?
C67 C66 C85 119.8(3) . . ?
C67 C66 C93 125.2(8) . . ?
C56 C51 S50 112.91(14) . . ?
C52 C51 S50 124.70(15) . . ?
C52 C51 C56 122.39(19) . . ?
C14 C13 H13 119.2(13) . . ?
C12 C13 C14 120.54(18) . . ?
C12 C13 H13 120.3(13) . . ?
C10 C11 C12 119.96(18) . . ?
C10 C11 H11 120.5(13) . . ?
C12 C11 H11 119.5(13) . . ?
C27 C28 H28 121.4(14) . . ?
C29 C28 C27 118.72(18) . . ?
C29 C28 H28 119.8(14) . . ?
B17 C19 H19A 106.6(15) . . ?
B17 C19 H19B 114.2(14) . . ?
B17 C19 H19C 114.1(17) . . ?
H19A C19 H19B 107(2) . . ?
H19A C19 H19C 106(2) . . ?
H19B C19 H19C 109(2) . . ?
C30 C29 H29 119.8(13) . . ?
C28 C29 C30 120.47(19) . . ?
C28 C29 H29 119.7(13) . . ?
C55 C54 C53 120.7(2) . . ?
C55 C54 H54 118.7(12) . . ?
C53 C54 H54 120.6(12) . . ?
B17 C18 H18A 115.5(15) . . ?
B17 C18 H18B 112.7(14) . . ?
B17 C18 H18C 107.7(14) . . ?
H18A C18 H18B 108(2) . . ?
H18A C18 H18C 106(2) . . ?
H18B C18 H18C 106(2) . . ?
C44 B41 N39 96.01(12) . . ?
C44 B41 C42 113.15(14) . . ?
C44 B41 C43 111.18(14) . . ?
C42 B41 N39 105.32(13) . . ?
C42 B41 C43 114.26(15) . . ?
C43 B41 N39 115.48(14) . . ?
C60 C69 H69A 109.0 . . ?
C60 C69 H69B 109.0 . . ?
C60 C69 C70 113.1(3) . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 H69A 109.0 . . ?
C70 C69 H69B 109.0 . . ?
C51 C52 H52 118.7(13) . . ?
C53 C52 C51 118.64(18) . . ?
C53 C52 H52 122.7(13) . . ?
C13 C12 C11 120.72(18) . . ?
C13 C12 H12 117.4(14) . . ?
C11 C12 H12 121.9(14) . . ?
C54 C53 H53 119.1(16) . . ?
C52 C53 C54 120.60(19) . . ?
C52 C53 H53 120.3(16) . . ?
C20 B17 N15 95.74(13) . . ?
C20 B17 C19 110.60(15) . . ?
C20 B17 C18 113.38(16) . . ?
C19 B17 N15 112.95(15) . . ?
C18 B17 N15 108.75(14) . . ?
C18 B17 C19 114.05(17) . . ?
C66 C85 H85A 109.0 . . ?
C66 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 C66 113.1(3) . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
C85 C86 H86A 108.5 . . ?
C85 C86 H86B 108.5 . . ?
C85 C86 C87 114.9(3) . . ?
H86A C86 H86B 107.5 . . ?
C87 C86 H86A 108.5 . . ?
C87 C86 H86B 108.5 . . ?
C86 C87 H87A 108.9 . . ?
C86 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C88 C87 C86 113.3(3) . . ?
C88 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
C69 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C71 C70 C69 114.6(3) . . ?
C71 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
C72 C73 H73A 108.7 . . ?
C72 C73 H73B 108.7 . . ?
C72 C73 C74 114.1(3) . . ?
C74 C73 H73A 108.7 . . ?
C74 C73 H73B 108.7 . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C90 C91 C92 114.3(2) . . ?
C90 C91 H91A 108.7 . . ?
C90 C91 H91B 108.7 . . ?
C70 C71 H71A 108.3 . . ?
C70 C71 H71B 108.3 . . ?
C70 C71 C72 116.0(3) . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 C89 110.7(2) . . ?
H90A C90 H90B 108.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C73 C72 C71 115.4(2) . . ?
C73 C72 H72A 108.4 . . ?
C73 C72 H72B 108.4 . . ?
C71 C72 H72A 108.4 . . ?
C71 C72 H72B 108.4 . . ?
H72A C72 H72B 107.5 . . ?
C90 C89 H89A 107.9 . . ?
C90 C89 H89B 107.9 . . ?
H89A C89 H89B 107.2 . . ?
C88 C89 C90 117.5(3) . . ?
C88 C89 H89A 107.9 . . ?
C88 C89 H89B 107.9 . . ?
C87 C88 H88A 108.2 . . ?
C87 C88 H88B 108.2 . . ?
C89 C88 C87 116.5(3) . . ?
C89 C88 H88A 108.2 . . ?
C89 C88 H88B 108.2 . . ?
H88A C88 H88B 107.3 . . ?
C73 C74 H74A 108.6 . . ?
C73 C74 H74B 108.6 . . ?
H74A C74 H74B 107.6 . . ?
C75 C74 C73 114.6(3) . . ?
C75 C74 H74A 108.6 . . ?
C75 C74 H74B 108.6 . . ?
C74 C75 H75A 108.8 . . ?
C74 C75 H75B 108.8 . . ?
C74 C75 C76 114.0(4) . . ?
H75A C75 H75B 107.6 . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
H83A C83 H83B 107.5 . . ?
C82 C83 H83A 108.5 . . ?
C82 C83 H83B 108.5 . . ?
C84 C83 H83A 108.5 . . ?
C84 C83 H83B 108.5 . . ?
C84 C83 C82 115.2(13) . . ?
H81A C81 H81B 107.8 . . ?
C82 C81 H81A 109.1 . . ?
C82 C81 H81B 109.1 . . ?
C80 C81 H81A 109.1 . . ?
C80 C81 H81B 109.1 . . ?
C80 C81 C82 112.6(10) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C83 C82 C81 111.3(11) . . ?
C83 C82 H82A 109.4 . . ?
C83 C82 H82B 109.4 . . ?
C81 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
H79A C79 H79B 107.8 . . ?
C78 C79 H79A 109.1 . . ?
C78 C79 H79B 109.1 . . ?
C80 C79 H79A 109.1 . . ?
C80 C79 H79B 109.1 . . ?
C80 C79 C78 112.5(11) . . ?
C79 C78 H78A 108.2 . . ?
C79 C78 H78B 108.2 . . ?
H78A C78 H78B 107.3 . . ?
C77 C78 C79 116.4(14) . . ?
C77 C78 H78A 108.2 . . ?
C77 C78 H78B 108.2 . . ?
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 . . ?
C81 C80 H80A 109.2 . . ?
C81 C80 H80B 109.2 . . ?
C79 C80 C81 112.2(12) . . ?
C79 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C60 C77 H77A 106.4 . . ?
C60 C77 H77B 106.4 . . ?
C78 C77 C60 123.6(14) . . ?
C78 C77 H77A 106.4 . . ?
C78 C77 H77B 106.4 . . ?
H77A C77 H77B 106.5 . . ?
H94A C94 H94B 108.0 . . ?
C93 C94 H94A 109.4 . . ?
C93 C94 H94B 109.4 . . ?
C95 C94 H94A 109.4 . . ?
C95 C94 H94B 109.4 . . ?
C95 C94 C93 111.2(13) . . ?
H96A C96 H96B 107.1 . . ?
C97 C96 H96A 107.7 . . ?
C97 C96 H96B 107.7 . . ?
C95 C96 H96A 107.7 . . ?
C95 C96 H96B 107.7 . . ?
C95 C96 C97 118.3(11) . . ?
C96 C97 H97A 102.6 . . ?
C96 C97 H97B 102.6 . . ?
H97A C97 H97B 105.0 . . ?
C98 C97 C96 138.0(12) . . ?
C98 C97 H97A 102.6 . . ?
C98 C97 H97B 102.6 . . ?
C66 C93 H93A 107.8 . . ?
C66 C93 H93B 107.8 . . ?
C94 C93 C66 118.2(14) . . ?
C94 C93 H93A 107.8 . . ?
C94 C93 H93B 107.8 . . ?
H93A C93 H93B 107.1 . . ?
C94 C95 H95A 108.2 . . ?
C94 C95 H95B 108.2 . . ?
C96 C95 C94 116.4(11) . . ?
C96 C95 H95A 108.2 . . ?
C96 C95 H95B 108.2 . . ?
H95A C95 H95B 107.3 . . ?
H99A C99 H99B 108.3 . . ?
C98 C99 H99A 109.9 . . ?
C98 C99 H99B 109.9 . . ?
C100 C99 H99A 109.9 . . ?
C100 C99 H99B 109.9 . . ?
C100 C99 C98 108.8(8) . . ?
C97 C98 C99 113.3(10) . . ?
C97 C98 H98A 108.9 . . ?
C97 C98 H98B 108.9 . . ?
C99 C98 H98A 108.9 . . ?
C99 C98 H98B 108.9 . . ?
H98A C98 H98B 107.7 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S50 C48 C47 C46 -174.98(14) . . . . ?
S50 C51 C52 C53 177.94(16) . . . . ?
S26 C24 C23 C22 -171.95(14) . . . . ?
S26 C27 C28 C29 -179.22(15) . . . . ?
N39 C40 C7 C8 153.26(17) . . . . ?
N39 C40 C7 C6 -20.7(2) . . . . ?
N39 C40 C45 C44 -18.31(18) . . . . ?
N39 C40 C45 C49 156.19(16) . . . . ?
N39 C38 C33 C6 -12.2(2) . . . . ?
N39 C38 C33 C34 172.11(14) . . . . ?
N39 C38 C37 C36 -173.35(15) . . . . ?
N5 C6 C33 C38 -164.63(15) . . . . ?
N5 C6 C33 C34 10.6(3) . . . . ?
N5 C6 C7 C40 -177.66(13) . . . . ?
N5 C6 C7 C8 6.72(17) . . . . ?
N5 C63 C68 C67 178.13(15) . . . . ?
N5 C63 C64 C65 -179.15(14) . . . . ?
N1 C8 C4 N5 -168.98(12) . . . . ?
N1 C8 C4 C3 3.48(17) . . . . ?
N1 C8 C7 C40 -12.7(3) . . . . ?
N1 C8 C7 C6 161.86(18) . . . . ?
N1 C57 C58 C59 -177.00(14) . . . . ?
N1 C57 C62 C61 175.42(14) . . . . ?
N1 C2 C9 C14 -166.28(15) . . . . ?
N1 C2 C9 C10 7.6(3) . . . . ?
N15 C16 C21 C25 156.62(16) . . . . ?
N15 C16 C21 C20 -17.69(18) . . . . ?
N15 C14 C13 C12 -178.2(2) . . . . ?
C40 N39 C38 C33 2.0(2) . . . . ?
C40 N39 C38 C37 179.54(14) . . . . ?
C40 N39 B41 C44 -13.28(16) . . . . ?
C40 N39 B41 C42 102.74(15) . . . . ?
C40 N39 B41 C43 -130.20(15) . . . . ?
C40 C45 C44 C46 -174.98(15) . . . . ?
C40 C45 C44 B41 8.74(18) . . . . ?
C40 C45 C49 C56 -7.2(3) . . . . ?
C40 C45 C49 C48 176.47(16) . . . . ?
C8 N1 C57 C58 122.78(16) . . . . ?
C8 N1 C57 C62 -54.7(2) . . . . ?
C8 N1 C2 C3 -5.05(16) . . . . ?
C8 N1 C2 C9 164.72(15) . . . . ?
C57 N1 C8 C4 165.49(13) . . . . ?
C57 N1 C8 C7 -2.0(3) . . . . ?
C57 N1 C2 C3 -168.43(14) . . . . ?
C57 N1 C2 C9 1.3(3) . . . . ?
C57 C58 C59 C60 2.2(2) . . . . ?
C57 C62 C61 C60 1.0(3) . . . . ?
C3 C2 C9 C14 2.5(2) . . . . ?
C3 C2 C9 C10 176.37(16) . . . . ?
C3 C16 C21 C25 -28.9(3) . . . . ?
C3 C16 C21 C20 156.82(16) . . . . ?
C6 N5 C4 C8 1.67(17) . . . . ?
C6 N5 C4 C3 -166.76(19) . . . . ?
C6 N5 C63 C68 103.73(19) . . . . ?
C6 N5 C63 C64 -77.6(2) . . . . ?
C6 C33 C34 C35 -172.60(16) . . . . ?
C4 N5 C6 C33 165.91(15) . . . . ?
C4 N5 C6 C7 -5.32(17) . . . . ?
C4 N5 C63 C68 -56.1(2) . . . . ?
C4 N5 C63 C64 122.58(16) . . . . ?
C4 C8 C7 C40 179.83(17) . . . . ?
C4 C8 C7 C6 -5.66(17) . . . . ?
C4 C3 C2 N1 7.00(16) . . . . ?
C4 C3 C2 C9 -163.69(14) . . . . ?
C4 C3 C16 N15 153.29(17) . . . . ?
C4 C3 C16 C21 -20.9(3) . . . . ?
C38 N39 C40 C7 14.8(2) . . . . ?
C38 N39 C40 C45 -169.19(13) . . . . ?
C38 N39 B41 C44 176.48(14) . . . . ?
C38 N39 B41 C42 -67.50(19) . . . . ?
C38 N39 B41 C43 59.6(2) . . . . ?
C38 C33 C34 C35 2.5(2) . . . . ?
C38 C37 C36 C35 -0.1(3) . . . . ?
C33 C6 C7 C40 10.2(2) . . . . ?
C33 C6 C7 C8 -165.46(14) . . . . ?
C33 C38 C37 C36 4.3(2) . . . . ?
C33 C34 C35 C36 1.6(3) . . . . ?
C58 C57 C62 C61 -2.1(2) . . . . ?
C58 C59 C60 C61 -3.2(3) . . . . ?
C58 C59 C60 C69 171.8(2) . . . . ?
C58 C59 C60 C77 -170.4(7) . . . . ?
C7 C40 C45 C44 157.00(16) . . . . ?
C7 C40 C45 C49 -28.5(3) . . . . ?
C7 C8 C4 N5 2.58(17) . . . . ?
C7 C8 C4 C3 175.04(12) . . . . ?
C7 C6 C33 C38 5.8(2) . . . . ?
C7 C6 C33 C34 -178.96(15) . . . . ?
C63 N5 C6 C33 3.5(3) . . . . ?
C63 N5 C6 C7 -167.74(14) . . . . ?
C63 N5 C4 C8 164.94(14) . . . . ?
C63 N5 C4 C3 -3.5(3) . . . . ?
C63 C68 C67 C66 0.5(3) . . . . ?
C63 C64 C65 C66 1.6(3) . . . . ?
C62 C57 C58 C59 0.4(2) . . . . ?
C62 C61 C60 C59 1.6(3) . . . . ?
C62 C61 C60 C69 -173.5(2) . . . . ?
C62 C61 C60 C77 167.5(7) . . . . ?
C2 N1 C8 C4 0.94(17) . . . . ?
C2 N1 C8 C7 -166.52(19) . . . . ?
C2 N1 C57 C58 -76.2(2) . . . . ?
C2 N1 C57 C62 106.32(18) . . . . ?
C2 C3 C4 N5 162.15(19) . . . . ?
C2 C3 C4 C8 -6.33(17) . . . . ?
C2 C3 C16 N15 -18.0(2) . . . . ?
C2 C3 C16 C21 167.87(15) . . . . ?
C2 C9 C14 N15 -7.7(2) . . . . ?
C2 C9 C14 C13 173.61(16) . . . . ?
C2 C9 C10 C11 -173.32(18) . . . . ?
C16 N15 C14 C9 -0.2(2) . . . . ?
C16 N15 C14 C13 178.49(16) . . . . ?
C16 N15 B17 C20 -8.38(16) . . . . ?
C16 N15 B17 C19 -123.63(16) . . . . ?
C16 N15 B17 C18 108.70(17) . . . . ?
C16 C3 C4 N5 -9.9(3) . . . . ?
C16 C3 C4 C8 -178.42(17) . . . . ?
C16 C3 C2 N1 -179.27(13) . . . . ?
C16 C3 C2 C9 10.0(2) . . . . ?
C16 C21 C25 C32 -8.5(3) . . . . ?
C16 C21 C25 C24 176.27(16) . . . . ?
C16 C21 C20 C22 -172.82(15) . . . . ?
C16 C21 C20 B17 11.75(18) . . . . ?
C45 C40 C7 C8 -21.7(3) . . . . ?
C45 C40 C7 C6 164.32(15) . . . . ?
C45 C44 C46 C47 -2.9(3) . . . . ?
C45 C44 B41 N39 1.96(16) . . . . ?
C45 C44 B41 C42 -107.55(16) . . . . ?
C45 C44 B41 C43 122.28(16) . . . . ?
C45 C49 C56 C55 -3.3(3) . . . . ?
C45 C49 C56 C51 178.42(17) . . . . ?
C45 C49 C48 S50 -178.39(12) . . . . ?
C45 C49 C48 C47 3.1(2) . . . . ?
C44 C45 C49 C56 166.68(17) . . . . ?
C44 C45 C49 C48 -9.6(2) . . . . ?
C44 C46 C47 C48 -3.5(3) . . . . ?
C21 C25 C32 C31 0.4(3) . . . . ?
C21 C25 C32 C27 -178.84(17) . . . . ?
C21 C25 C24 S26 178.85(12) . . . . ?
C21 C25 C24 C23 1.3(2) . . . . ?
C21 C20 C22 C23 -5.1(3) . . . . ?
C21 C20 B17 N15 -2.66(17) . . . . ?
C21 C20 B17 C19 114.49(17) . . . . ?
C21 C20 B17 C18 -115.95(17) . . . . ?
C9 C14 C13 C12 0.6(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C37 C38 C33 C6 170.28(14) . . . . ?
C37 C38 C33 C34 -5.4(2) . . . . ?
C34 C35 C36 C37 -2.9(3) . . . . ?
C25 C21 C20 C22 12.1(2) . . . . ?
C25 C21 C20 B17 -163.28(15) . . . . ?
C25 C32 C31 C30 175.24(17) . . . . ?
C25 C32 C27 S26 2.92(18) . . . . ?
C25 C32 C27 C28 -175.64(16) . . . . ?
C25 C24 C23 C22 5.3(3) . . . . ?
C20 C21 C25 C32 165.19(17) . . . . ?
C20 C21 C25 C24 -10.0(2) . . . . ?
C20 C22 C23 C24 -3.4(3) . . . . ?
C59 C60 C69 C70 110.3(3) . . . . ?
C59 C60 C77 C78 73(2) . . . . ?
C49 C45 C44 C46 9.8(2) . . . . ?
C49 C45 C44 B41 -166.44(14) . . . . ?
C49 C56 C55 C54 177.23(17) . . . . ?
C49 C56 C51 S50 3.72(19) . . . . ?
C49 C56 C51 C52 -176.50(17) . . . . ?
C49 C48 C47 C46 3.4(3) . . . . ?
C32 C25 C24 S26 2.53(18) . . . . ?
C32 C25 C24 C23 -174.97(16) . . . . ?
C32 C31 C30 C29 2.1(3) . . . . ?
C32 C27 C28 C29 -0.8(3) . . . . ?
C14 N15 C16 C3 13.3(2) . . . . ?
C14 N15 C16 C21 -171.38(14) . . . . ?
C14 N15 B17 C20 179.63(14) . . . . ?
C14 N15 B17 C19 64.4(2) . . . . ?
C14 N15 B17 C18 -63.3(2) . . . . ?
C14 C9 C10 C11 0.4(3) . . . . ?
C14 C13 C12 C11 0.1(4) . . . . ?
C68 C63 C64 C65 -0.5(2) . . . . ?
C68 C67 C66 C65 0.5(3) . . . . ?
C68 C67 C66 C85 -175.2(2) . . . . ?
C68 C67 C66 C93 161.8(8) . . . . ?
C61 C60 C69 C70 -74.8(4) . . . . ?
C61 C60 C77 C78 -94(2) . . . . ?
C56 C49 C48 S50 4.45(18) . . . . ?
C56 C49 C48 C47 -174.04(16) . . . . ?
C56 C55 C54 C53 1.2(3) . . . . ?
C56 C51 C52 C53 -1.8(3) . . . . ?
C64 C63 C68 C67 -0.5(2) . . . . ?
C64 C65 C66 C67 -1.6(3) . . . . ?
C64 C65 C66 C85 174.1(2) . . . . ?
C64 C65 C66 C93 -164.9(7) . . . . ?
C24 S26 C27 C32 -1.26(14) . . . . ?
C24 S26 C27 C28 177.26(17) . . . . ?
C24 C25 C32 C31 175.80(17) . . . . ?
C24 C25 C32 C27 -3.4(2) . . . . ?
C55 C56 C51 S50 -174.86(13) . . . . ?
C55 C56 C51 C52 4.9(3) . . . . ?
C55 C54 C53 C52 2.1(3) . . . . ?
C60 C69 C70 C71 -66.6(4) . . . . ?
C22 C20 B17 N15 -177.60(16) . . . . ?
C22 C20 B17 C19 -60.4(2) . . . . ?
C22 C20 B17 C18 69.1(2) . . . . ?
C31 C32 C27 S26 -176.44(12) . . . . ?
C31 C32 C27 C28 5.0(3) . . . . ?
C31 C30 C29 C28 2.3(3) . . . . ?
C10 C9 C14 N15 177.88(15) . . . . ?
C10 C9 C14 C13 -0.8(2) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C65 C66 C85 C86 56.0(5) . . . . ?
C65 C66 C93 C94 31.5(16) . . . . ?
C46 C44 B41 N39 -173.96(16) . . . . ?
C46 C44 B41 C42 76.5(2) . . . . ?
C46 C44 B41 C43 -53.6(2) . . . . ?
C27 S26 C24 C25 -0.78(14) . . . . ?
C27 S26 C24 C23 176.74(16) . . . . ?
C27 C32 C31 C30 -5.6(2) . . . . ?
C27 C28 C29 C30 -2.9(3) . . . . ?
C48 S50 C51 C56 -1.03(14) . . . . ?
C48 S50 C51 C52 179.20(18) . . . . ?
C48 C49 C56 C55 173.18(17) . . . . ?
C48 C49 C56 C51 -5.1(2) . . . . ?
C67 C66 C85 C86 -128.5(4) . . . . ?
C67 C66 C93 C94 -130.5(12) . . . . ?
C66 C85 C86 C87 170.1(3) . . . . ?
C51 S50 C48 C49 -2.05(14) . . . . ?
C51 S50 C48 C47 176.46(16) . . . . ?
C51 C56 C55 C54 -4.5(3) . . . . ?
C51 C52 C53 C54 -1.7(3) . . . . ?
B41 N39 C40 C7 -156.05(14) . . . . ?
B41 N39 C40 C45 19.96(17) . . . . ?
B41 N39 C38 C33 171.20(14) . . . . ?
B41 N39 C38 C37 -11.2(2) . . . . ?
B41 C44 C46 C47 172.68(17) . . . . ?
C69 C70 C71 C72 -65.7(3) . . . . ?
B17 N15 C16 C3 -159.05(14) . . . . ?
B17 N15 C16 C21 16.25(17) . . . . ?
B17 N15 C14 C9 170.95(15) . . . . ?
B17 N15 C14 C13 -10.3(2) . . . . ?
B17 C20 C22 C23 169.49(17) . . . . ?
C85 C86 C87 C88 175.5(3) . . . . ?
C86 C87 C88 C89 172.0(3) . . . . ?
C92 C91 C90 C89 62.9(3) . . . . ?
C70 C71 C72 C73 -52.7(3) . . . . ?
C73 C74 C75 C76 177.9(3) . . . . ?
C91 C90 C89 C88 169.9(3) . . . . ?
C90 C89 C88 C87 54.8(4) . . . . ?
C72 C73 C74 C75 -174.5(3) . . . . ?
C74 C73 C72 C71 -171.6(3) . . . . ?
C82 C81 C80 C79 -176.5(12) . . . . ?
C79 C78 C77 C60 -172.7(15) . . . . ?
C78 C79 C80 C81 -178.3(12) . . . . ?
C84 C83 C82 C81 -174.7(12) . . . . ?
C80 C81 C82 C83 -176.7(12) . . . . ?
C80 C79 C78 C77 81(2) . . . . ?
C96 C97 C98 C99 161.9(17) . . . . ?
C97 C96 C95 C94 173.9(10) . . . . ?
C93 C94 C95 C96 66.4(15) . . . . ?
C95 C94 C93 C66 165.4(12) . . . . ?
C95 C96 C97 C98 53(2) . . . . ?
C100 C99 C98 C97 -22(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
