# Supplementary Information (SI) for Materials Horizons.
# 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 
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data_dsbo1
_database_code_depnum_ccdc_archive 'CCDC 2464387'
loop_
_audit_author_name
_audit_author_address
'Fengming Xie'
;Soochow University
China
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_audit_creation_date             2025-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H52 B N O'
_chemical_formula_sum            'C62 H52 B N O'
_chemical_formula_weight         837.85
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        Pc
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   10.9994(4)
_cell_length_b                   10.9593(4)
_cell_length_c                   38.7750(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.115(6)
_cell_angle_gamma                90
_cell_volume                     4674.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9352
_cell_measurement_temperature    140
_cell_measurement_theta_max      63.75
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0875 after correction.
The Ratio of minimum to maximum transmission is 0.7974.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            28597
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        64.143
_diffrn_reflns_theta_max         64.143
_diffrn_reflns_theta_min         4.019
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    0.771
_reflns_Friedel_fraction_max     0.771
_reflns_number_gt                9912
_reflns_number_total             13608
_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 V8.41 (?, 2016)'
_computing_data_collection       ' Bruker APEX III'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 3068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         13608
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1040P)²+4.1802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C124(H124), C82(H82), C9(H9), C16(H16), C71(H71), C81(H81), C12(H12),
 C85(H85), C42(H42), C83(H83), C22(H22), C112(H112), C29(H29), C110(H110),
 C45(H45), C4(H4), C44(H44), C75(H75), C113(H113), C17(H17), C87(H87), C3(H3),
 C111(H111), C15(H15), C109(H109), C11(H11), C70(H70), C108(H108), C6(H6),
 C51(H51), C43(H43), C5(H5), C69(H69), C68(H68), C74(H74), C18(H18), C72(H72),
 C114(H114), C10(H10), C52(H52), C31(H31), C24(H24), C73(H73), C91(H91),
 C117(H117), C58(H58), C93(H93), C57(H57), C55(H55), C118(H118)
2.b Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C103(H10D,
 H10E,H10F), C121(H12A,H12B,H12C), C97(H97A,H97B,H97C), C39(H39A,H39B,H39C),
 C60(H60A,H60B,H60C), C123(H12D,H12E,H12F), C102(H10G,H10H,H10I), C122(H12G,
 H12H,H12I), C62(H62A,H62B,H62C), C33(H33A,H33B,H33C), C61(H61A,H61B,H61C),
 C35(H35A,H35B,H35C), C99(H99A,H99B,H99C), C34(H34A,H34B,H34C), C98(H98A,H98B,
 H98C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5611(4) 1.2465(5) 0.31150(12) 0.0461(13) Uani 1 1 d . . . . .
O2 O 0.4218(4) 0.1801(5) 0.68829(12) 0.0458(13) Uani 1 1 d . . . . .
N1 N 0.7682(4) 0.8767(5) 0.34060(14) 0.0334(14) Uani 1 1 d . . . . .
N2 N 0.2207(5) 0.5473(5) 0.65518(13) 0.0333(14) Uani 1 1 d . . . . .
C66 C 0.2555(5) 0.3828(6) 0.44696(17) 0.0335(17) Uani 1 1 d . . . . .
C77 C 0.1627(5) 0.4551(6) 0.56617(16) 0.0256(15) Uani 1 1 d . . . . .
C78 C 0.2749(5) 0.5151(6) 0.58257(16) 0.0277(15) Uani 1 1 d . . . . .
C65 C 0.2848(5) 0.3541(6) 0.48147(15) 0.0260(15) Uani 1 1 d . . . . .
C79 C 0.3767(5) 0.5383(6) 0.55703(17) 0.0285(15) Uani 1 1 d . . . . .
C89 C 0.2037(5) 0.6447(6) 0.63287(16) 0.0297(16) Uani 1 1 d . . . . .
C124 C 0.4668(5) 0.5389(6) 0.50083(17) 0.0315(16) Uani 1 1 d . . . . .
H124 H 0.460098 0.522999 0.476818 0.038 Uiso 1 1 calc R U . . .
C63 C 0.1977(5) 0.5518(6) 0.47923(16) 0.0283(15) Uani 1 1 d . . . . .
C80 C 0.3673(5) 0.5141(6) 0.52210(16) 0.0287(15) Uani 1 1 d . . . . .
C76 C 0.1556(5) 0.4233(6) 0.53151(15) 0.0253(15) Uani 1 1 d . . . . .
C82 C 0.5827(5) 0.6086(6) 0.54886(17) 0.0314(16) Uani 1 1 d . . . . .
H82 H 0.655865 0.640304 0.558388 0.038 Uiso 1 1 calc R U . . .
C64 C 0.2529(5) 0.4605(6) 0.50503(15) 0.0268(15) Uani 1 1 d . . . . .
C9 C 0.6581(5) 1.1763(6) 0.50746(17) 0.0315(16) Uani 1 1 d . . . . .
H9 H 0.634665 1.193951 0.484397 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4262(5) 0.8342(6) 0.48362(16) 0.0336(17) Uani 1 1 d . . . . .
H16 H 0.359712 0.820171 0.498695 0.040 Uiso 1 1 calc R U . . .
C47 C 0.6756(6) 0.9938(6) 0.38586(16) 0.0329(16) Uani 1 1 d . . . . .
C71 C 0.1463(5) 0.6640(6) 0.48571(17) 0.0304(16) Uani 1 1 d . . . . .
H71 H 0.145091 0.695652 0.508516 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6218(5) 0.8807(6) 0.43979(16) 0.0292(15) Uani 1 1 d . . . . .
C8 C 0.7152(5) 1.0664(6) 0.51565(16) 0.0297(15) Uani 1 1 d . . . . .
C81 C 0.4854(5) 0.5851(6) 0.56928(17) 0.0333(16) Uani 1 1 d . . . . .
H81 H 0.492267 0.601721 0.593257 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7268(6) 1.1246(6) 0.57620(17) 0.0365(17) Uani 1 1 d . . . . .
H12 H 0.750628 1.107618 0.599274 0.044 Uiso 1 1 calc R U . . .
C85 C 0.2307(5) 0.7524(6) 0.58156(17) 0.0314(16) Uani 1 1 d . . . . .
H85 H 0.255165 0.756727 0.558105 0.038 Uiso 1 1 calc R U . . .
C42 C 0.9341(5) 0.9938(6) 0.40891(17) 0.0330(17) Uani 1 1 d . . . . .
H42 H 0.930669 0.970908 0.385302 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7848(6) 0.8387(7) 0.30709(17) 0.0367(18) Uani 1 1 d . . . . .
C83 C 0.5731(5) 0.5852(6) 0.51342(17) 0.0333(16) Uani 1 1 d . . . . .
H83 H 0.639442 0.601294 0.498439 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7692(5) 0.6680(6) 0.41417(17) 0.0335(16) Uani 1 1 d . . . . .
H22 H 0.751303 0.663107 0.438096 0.040 Uiso 1 1 calc R U . . .
C112 C -0.0408(5) 0.3341(6) 0.54085(17) 0.0337(17) Uani 1 1 d . . . . .
H112 H -0.109358 0.291556 0.532012 0.040 Uiso 1 1 calc R U . . .
C1 C 0.8043(5) 0.8705(6) 0.51738(15) 0.0269(15) Uani 1 1 d . . . . .
C100 C 0.2062(6) 0.9824(7) 0.57803(19) 0.0397(18) Uani 1 1 d . . . . .
C29 C 0.7796(7) 0.8443(8) 0.24701(18) 0.051(2) Uani 1 1 d . . . . .
H29 H 0.765282 0.886510 0.225995 0.061 Uiso 1 1 calc R U . . .
C110 C 0.0637(6) 0.4261(6) 0.58755(17) 0.0349(17) Uani 1 1 d . . . . .
H110 H 0.066736 0.447819 0.611259 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8033(6) 0.5614(6) 0.39677(17) 0.0335(17) Uani 1 1 d . . . . .
C49 C 0.6714(6) 1.0599(6) 0.32386(17) 0.0379(18) Uani 1 1 d . . . . .
C45 C 0.9452(5) 1.0607(6) 0.47650(17) 0.0329(16) Uani 1 1 d . . . . .
H45 H 0.949549 1.084601 0.500024 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9038(5) 0.7381(7) 0.57158(19) 0.0383(18) Uani 1 1 d . . . . .
H4 H 0.939481 0.692557 0.589818 0.046 Uiso 1 1 calc R U . . .
C44 C 1.0402(5) 1.0897(6) 0.45503(17) 0.0323(16) Uani 1 1 d . . . . .
H44 H 1.108378 1.133934 0.463423 0.039 Uiso 1 1 calc R U . . .
C75 C 0.3415(5) 0.2458(6) 0.48923(18) 0.0332(16) Uani 1 1 d . . . . .
H75 H 0.365653 0.227967 0.512223 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7603(5) 0.7813(6) 0.39773(17) 0.0314(16) Uani 1 1 d . . . . .
C50 C 0.6031(6) 1.1582(6) 0.33441(16) 0.0360(17) Uani 1 1 d . . . . .
C113 C 0.0543(5) 0.3623(6) 0.51932(17) 0.0292(15) Uani 1 1 d . . . . .
H113 H 0.050301 0.339417 0.495715 0.035 Uiso 1 1 calc R U . . .
C104 C 0.3202(5) 0.4303(6) 0.61175(16) 0.0283(15) Uani 1 1 d . . . . .
C105 C 0.2886(6) 0.4452(6) 0.64649(16) 0.0327(16) Uani 1 1 d . . . . .
C25 C 0.8190(6) 0.6741(7) 0.34349(18) 0.0395(18) Uani 1 1 d . . . . .
C17 C 0.4164(5) 0.8072(6) 0.44918(17) 0.0337(17) Uani 1 1 d . . . . .
H17 H 0.343853 0.772649 0.440099 0.040 Uiso 1 1 calc R U . . .
C46 C 0.8427(5) 0.9976(6) 0.46509(16) 0.0297(15) Uani 1 1 d . . . . .
C87 C 0.1542(6) 0.8562(7) 0.63259(18) 0.0413(19) Uani 1 1 d . . . . .
H87 H 0.123002 0.927193 0.643516 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8521(6) 0.8532(7) 0.57807(18) 0.0386(18) Uani 1 1 d . . . . .
H3 H 0.850457 0.885412 0.600816 0.046 Uiso 1 1 calc R U . . .
C86 C 0.1914(5) 0.8604(7) 0.59803(18) 0.0361(17) Uani 1 1 d . . . . .
C111 C -0.0377(5) 0.3670(6) 0.57498(17) 0.0327(16) Uani 1 1 d . . . . .
H111 H -0.104319 0.349283 0.589708 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5337(5) 0.8821(6) 0.49616(16) 0.0295(15) Uani 1 1 d . . . . .
H15 H 0.540614 0.898396 0.520151 0.035 Uiso 1 1 calc R U . . .
C109 C 0.3931(5) 0.3294(6) 0.60506(16) 0.0339(17) Uani 1 1 d . . . . .
H109 H 0.420388 0.315343 0.582173 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6697(6) 1.2334(7) 0.56745(18) 0.0386(18) Uani 1 1 d . . . . .
H11 H 0.653252 1.291378 0.585049 0.046 Uiso 1 1 calc R U . . .
C2 C 0.8037(6) 0.9190(6) 0.55076(16) 0.0336(17) Uani 1 1 d . . . . .
C88 C 0.1635(5) 0.7465(6) 0.65078(17) 0.0346(17) Uani 1 1 d . . . . .
C48 C 0.7056(5) 0.9796(6) 0.35075(16) 0.0323(17) Uani 1 1 d . . . . .
C70 C 0.0955(6) 0.7317(7) 0.45837(18) 0.0381(18) Uani 1 1 d . . . . .
H70 H 0.060095 0.809416 0.462502 0.046 Uiso 1 1 calc R U . . .
C107 C 0.3903(6) 0.2665(7) 0.66459(17) 0.0405(19) Uani 1 1 d . . . . .
C108 C 0.4269(5) 0.2487(7) 0.63084(17) 0.0335(17) Uani 1 1 d . . . . .
H108 H 0.475962 0.180184 0.625272 0.040 Uiso 1 1 calc R U . . .
C7 C 0.7476(5) 1.0417(6) 0.54976(16) 0.0285(16) Uani 1 1 d . . . . .
C6 C 0.8535(6) 0.7564(6) 0.51097(18) 0.0341(16) Uani 1 1 d . . . . .
H6 H 0.854066 0.723243 0.488332 0.041 Uiso 1 1 calc R U . . .
C106 C 0.3192(5) 0.3684(7) 0.67340(17) 0.0350(17) Uani 1 1 d . . . . .
C14 C 0.6324(5) 0.9073(6) 0.47488(16) 0.0299(16) Uani 1 1 d . . . . .
C51 C 0.5668(6) 1.1783(7) 0.36879(16) 0.0394(18) Uani 1 1 d . . . . .
H51 H 0.517052 1.245734 0.374907 0.047 Uiso 1 1 calc R U . . .
C54 C 0.6478(6) 1.1353(7) 0.26254(18) 0.0370(17) Uani 1 1 d . . . . .
C43 C 1.0342(6) 1.0531(6) 0.42089(17) 0.0358(17) Uani 1 1 d . . . . .
H43 H 1.100227 1.069500 0.405805 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8211(6) 0.7143(6) 0.30763(17) 0.0365(17) Uani 1 1 d . . . . .
C5 C 0.9021(5) 0.6919(7) 0.53856(18) 0.0344(17) Uani 1 1 d . . . . .
H5 H 0.935293 0.613214 0.534512 0.041 Uiso 1 1 calc R U . . .
C67 C 0.2001(5) 0.5036(6) 0.44583(16) 0.0319(16) Uani 1 1 d . . . . .
C94 C 0.2166(6) 0.5164(6) 0.71777(17) 0.0364(17) Uani 1 1 d . . . . .
C20 C 0.7240(5) 0.9032(6) 0.41413(16) 0.0258(15) Uani 1 1 d . . . . .
C69 C 0.0978(6) 0.6838(7) 0.42570(19) 0.0401(18) Uani 1 1 d . . . . .
H69 H 0.064054 0.730006 0.407301 0.048 Uiso 1 1 calc R U . . .
C84 C 0.2353(5) 0.6396(7) 0.59822(17) 0.0323(16) Uani 1 1 d . . . . .
C41 C 0.8362(5) 0.9656(6) 0.43029(16) 0.0271(15) Uani 1 1 d . . . . .
C68 C 0.1472(6) 0.5713(7) 0.41860(18) 0.0394(18) Uani 1 1 d . . . . .
H68 H 0.145824 0.539589 0.395801 0.047 Uiso 1 1 calc R U . . .
C95 C 0.1939(6) 0.5877(7) 0.68840(16) 0.0358(17) Uani 1 1 d . . . . .
C74 C 0.3628(5) 0.1628(7) 0.46286(19) 0.0375(18) Uani 1 1 d . . . . .
H74 H 0.398881 0.086318 0.468162 0.045 Uiso 1 1 calc R U . . .
C92 C 0.1333(6) 0.6961(7) 0.74887(18) 0.0423(19) Uani 1 1 d . . . . .
C53 C 0.5818(6) 1.2322(8) 0.27638(18) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.5158(5) 0.8318(6) 0.42768(17) 0.0330(16) Uani 1 1 d . . . . .
H18 H 0.509100 0.813680 0.403785 0.040 Uiso 1 1 calc R U . . .
C72 C 0.2779(5) 0.3004(7) 0.42069(17) 0.0372(18) Uani 1 1 d . . . . .
H72 H 0.256487 0.318983 0.397531 0.045 Uiso 1 1 calc R U . . .
C114 C 0.2897(7) 0.2818(8) 0.77109(19) 0.050(2) Uani 1 1 d . . . . .
H114 H 0.246981 0.348022 0.781230 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6363(6) 1.2599(6) 0.53392(18) 0.0384(18) Uani 1 1 d . . . . .
H10 H 0.598028 1.335491 0.528824 0.046 Uiso 1 1 calc R U . . .
C52 C 0.6068(6) 1.0953(6) 0.39329(17) 0.0327(16) Uani 1 1 d . . . . .
H52 H 0.585452 1.109438 0.416679 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8368(6) 0.6585(7) 0.27574(17) 0.0434(19) Uani 1 1 d . . . . .
H31 H 0.859761 0.575036 0.274716 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7592(6) 0.9082(8) 0.27782(18) 0.046(2) Uani 1 1 d . . . . .
C24 C 0.8290(6) 0.5654(7) 0.36143(18) 0.0395(18) Uani 1 1 d . . . . .
H24 H 0.853431 0.493311 0.349737 0.047 Uiso 1 1 calc R U . . .
C120 C 0.2855(8) 0.1865(8) 0.83027(18) 0.052(2) Uani 1 1 d . . . . .
C101 C 0.3404(6) 1.0050(7) 0.5742(2) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.377038 0.937937 0.561094 0.070 Uiso 1 1 calc R U . . .
H10B H 0.378166 1.009696 0.597038 0.070 Uiso 1 1 calc R U . . .
H10C H 0.353267 1.081974 0.561864 0.070 Uiso 1 1 calc R U . . .
C73 C 0.3326(5) 0.1893(7) 0.42901(19) 0.0430(19) Uani 1 1 d . . . . .
H73 H 0.349249 0.131613 0.411356 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8189(6) 0.7246(8) 0.24480(19) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.7464(5) 0.9603(6) 0.49140(16) 0.0285(15) Uani 1 1 d . . . . .
C38 C 0.8478(7) 0.3327(7) 0.3971(2) 0.049(2) Uani 1 1 d . . . . .
H38A H 0.934339 0.348074 0.392970 0.074 Uiso 1 1 calc R U . . .
H38B H 0.805772 0.322927 0.374931 0.074 Uiso 1 1 calc R U . . .
H38C H 0.838525 0.258092 0.410744 0.074 Uiso 1 1 calc R U . . .
C36 C 0.7869(6) 0.7773(7) 0.36272(17) 0.0365(17) Uani 1 1 d . . . . .
C91 C 0.1206(6) 0.7618(7) 0.71855(17) 0.0402(18) Uani 1 1 d . . . . .
H91 H 0.091078 0.843252 0.719148 0.048 Uiso 1 1 calc R U . . .
C96 C 0.0953(7) 0.7518(7) 0.78342(18) 0.051(2) Uani 1 1 d . . . . .
C90 C 0.1518(6) 0.7072(7) 0.68665(17) 0.0361(17) Uani 1 1 d . . . . .
C37 C 0.7930(6) 0.4399(6) 0.41658(18) 0.0375(17) Uani 1 1 d . . . . .
C117 C 0.4163(7) 0.0914(7) 0.74231(18) 0.049(2) Uani 1 1 d . . . . .
H117 H 0.459509 0.025275 0.732324 0.059 Uiso 1 1 calc R U . . .
C116 C 0.3838(6) 0.1897(7) 0.72243(18) 0.0422(19) Uani 1 1 d . . . . .
C40 C 0.6565(6) 0.4168(7) 0.42296(19) 0.0422(19) Uani 1 1 d . . . . .
H40A H 0.614450 0.407782 0.400793 0.063 Uiso 1 1 calc R U . . .
H40B H 0.621782 0.485824 0.435619 0.063 Uiso 1 1 calc R U . . .
H40C H 0.646501 0.341955 0.436513 0.063 Uiso 1 1 calc R U . . .
C115 C 0.3176(5) 0.2887(7) 0.73548(17) 0.0404(19) Uani 1 1 d . . . . .
C58 C 0.5349(7) 1.3241(8) 0.25668(19) 0.054(2) Uani 1 1 d . . . . .
H58 H 0.496257 1.391820 0.267337 0.065 Uiso 1 1 calc R U . . .
C103 C 0.1450(7) 0.9752(7) 0.54243(19) 0.046(2) Uani 1 1 d . . . . .
H10D H 0.061299 0.946004 0.545051 0.069 Uiso 1 1 calc R U . . .
H10E H 0.190335 0.918534 0.527709 0.069 Uiso 1 1 calc R U . . .
H10F H 0.144345 1.056301 0.531809 0.069 Uiso 1 1 calc R U . . .
C93 C 0.1825(6) 0.5790(7) 0.74820(18) 0.0407(18) Uani 1 1 d . . . . .
H93 H 0.194026 0.538444 0.769613 0.049 Uiso 1 1 calc R U . . .
C121 C 0.3274(9) 0.0722(8) 0.8493(2) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.303430 0.077603 0.873571 0.093 Uiso 1 1 calc R U . . .
H12B H 0.416036 0.065276 0.847734 0.093 Uiso 1 1 calc R U . . .
H12C H 0.289615 0.000167 0.838793 0.093 Uiso 1 1 calc R U . . .
C97 C 0.0555(10) 0.8847(9) 0.7807(2) 0.078(3) Uani 1 1 d . . . . .
H97A H -0.016979 0.890358 0.766074 0.118 Uiso 1 1 calc R U . . .
H97B H 0.121206 0.933234 0.770622 0.118 Uiso 1 1 calc R U . . .
H97C H 0.036571 0.915998 0.803789 0.118 Uiso 1 1 calc R U . . .
C57 C 0.5437(7) 1.3183(8) 0.2212(2) 0.054(2) Uani 1 1 d . . . . .
H57 H 0.509637 1.381594 0.207472 0.065 Uiso 1 1 calc R U . . .
C39 C 0.8559(7) 0.4475(7) 0.45222(19) 0.047(2) Uani 1 1 d . . . . .
H39A H 0.819418 0.513700 0.465681 0.071 Uiso 1 1 calc R U . . .
H39B H 0.942813 0.463641 0.449080 0.071 Uiso 1 1 calc R U . . .
H39C H 0.845302 0.370070 0.464478 0.071 Uiso 1 1 calc R U . . .
C55 C 0.6568(6) 1.1336(7) 0.22588(18) 0.0447(19) Uani 1 1 d . . . . .
H55 H 0.702480 1.070063 0.215414 0.054 Uiso 1 1 calc R U . . .
C60 C 0.6523(9) 1.0875(9) 0.1528(2) 0.069(3) Uani 1 1 d . . . . .
H60A H 0.738621 1.081398 0.158912 0.104 Uiso 1 1 calc R U . . .
H60B H 0.643063 1.081889 0.127735 0.104 Uiso 1 1 calc R U . . .
H60C H 0.607399 1.020837 0.163816 0.104 Uiso 1 1 calc R U . . .
C56 C 0.6032(7) 1.2188(8) 0.20491(19) 0.050(2) Uani 1 1 d . . . . .
C123 C 0.3452(9) 0.2966(8) 0.8472(2) 0.065(3) Uani 1 1 d . . . . .
H12D H 0.432390 0.296525 0.842125 0.097 Uiso 1 1 calc R U . . .
H12E H 0.333160 0.292663 0.872232 0.097 Uiso 1 1 calc R U . . .
H12F H 0.308330 0.371595 0.838217 0.097 Uiso 1 1 calc R U . . .
C118 C 0.3857(7) 0.0887(8) 0.7772(2) 0.054(2) Uani 1 1 d . . . . .
H118 H 0.409232 0.021028 0.790996 0.065 Uiso 1 1 calc R U . . .
C119 C 0.3209(6) 0.1846(8) 0.79187(19) 0.048(2) Uani 1 1 d . . . . .
C102 C 0.1483(7) 1.0878(7) 0.5978(2) 0.049(2) Uani 1 1 d . . . . .
H10G H 0.189860 1.098200 0.619946 0.073 Uiso 1 1 calc R U . . .
H10H H 0.062160 1.070037 0.601769 0.073 Uiso 1 1 calc R U . . .
H10I H 0.155669 1.163012 0.584237 0.073 Uiso 1 1 calc R U . . .
C32 C 0.8363(8) 0.6636(9) 0.2092(2) 0.062(3) Uani 1 1 d . . . . .
B2 B 0.2829(8) 0.3909(9) 0.7110(2) 0.044(2) Uani 1 1 d . . . . .
C122 C 0.1462(7) 0.1974(10) 0.8329(2) 0.068(3) Uani 1 1 d . . . . .
H12G H 0.121449 0.188880 0.857019 0.102 Uiso 1 1 calc R U . . .
H12H H 0.108017 0.132959 0.819076 0.102 Uiso 1 1 calc R U . . .
H12I H 0.120465 0.277327 0.824180 0.102 Uiso 1 1 calc R U . . .
C59 C 0.6028(7) 1.2084(7) 0.16519(19) 0.050(2) Uani 1 1 d . . . . .
B1 B 0.6995(7) 1.0330(8) 0.2862(2) 0.039(2) Uani 1 1 d . . . . .
C62 C 0.6794(9) 1.3135(9) 0.1502(2) 0.070(3) Uani 1 1 d . . . . .
H62A H 0.640273 1.391628 0.155510 0.105 Uiso 1 1 calc R U . . .
H62B H 0.685654 1.303940 0.125147 0.105 Uiso 1 1 calc R U . . .
H62C H 0.760888 1.311804 0.160446 0.105 Uiso 1 1 calc R U . . .
C33 C 0.8704(8) 0.5296(9) 0.2114(2) 0.068(3) Uani 1 1 d . . . . .
H33A H 0.811775 0.486833 0.226048 0.102 Uiso 1 1 calc R U . . .
H33B H 0.952024 0.521752 0.221313 0.102 Uiso 1 1 calc R U . . .
H33C H 0.869362 0.493838 0.188231 0.102 Uiso 1 1 calc R U . . .
C61 C 0.4688(8) 1.2194(10) 0.1526(2) 0.070(3) Uani 1 1 d . . . . .
H61A H 0.465899 1.209713 0.127461 0.104 Uiso 1 1 calc R U . . .
H61B H 0.436668 1.299732 0.158865 0.104 Uiso 1 1 calc R U . . .
H61C H 0.419586 1.155631 0.163450 0.104 Uiso 1 1 calc R U . . .
C35 C 0.9414(11) 0.7338(11) 0.1912(3) 0.096(4) Uani 1 1 d . . . . .
H35A H 1.012915 0.734672 0.206315 0.144 Uiso 1 1 calc R U . . .
H35B H 0.915652 0.817783 0.186502 0.144 Uiso 1 1 calc R U . . .
H35C H 0.961856 0.693177 0.169461 0.144 Uiso 1 1 calc R U . . .
C99 C -0.0088(10) 0.6795(11) 0.7983(3) 0.105(4) Uani 1 1 d . . . . .
H99A H 0.014262 0.593330 0.799816 0.157 Uiso 1 1 calc R U . . .
H99B H -0.080217 0.687930 0.783325 0.157 Uiso 1 1 calc R U . . .
H99C H -0.028038 0.710379 0.821355 0.157 Uiso 1 1 calc R U . . .
C34 C 0.7190(11) 0.6784(12) 0.1885(3) 0.105(4) Uani 1 1 d . . . . .
H34A H 0.705755 0.765019 0.183379 0.158 Uiso 1 1 calc R U . . .
H34B H 0.650423 0.646967 0.201888 0.158 Uiso 1 1 calc R U . . .
H34C H 0.725490 0.632779 0.166804 0.158 Uiso 1 1 calc R U . . .
C98 C 0.2021(12) 0.7491(11) 0.8092(3) 0.105(4) Uani 1 1 d . . . . .
H98A H 0.275525 0.780374 0.797990 0.158 Uiso 1 1 calc R U . . .
H98B H 0.216114 0.664987 0.816818 0.158 Uiso 1 1 calc R U . . .
H98C H 0.182517 0.800144 0.829179 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C50 1.392(8) . ?
O1 C53 1.390(8) . ?
O2 C107 1.364(9) . ?
O2 C116 1.393(8) . ?
N1 C27 1.377(8) . ?
N1 C48 1.379(9) . ?
N1 C36 1.401(9) . ?
N2 C89 1.386(8) . ?
N2 C105 1.387(8) . ?
N2 C95 1.394(8) . ?
C66 C65 1.411(9) . ?
C66 C67 1.458(10) . ?
C66 C72 1.384(9) . ?
C77 C78 1.535(8) . ?
C77 C76 1.391(9) . ?
C77 C110 1.407(8) . ?
C78 C79 1.518(8) . ?
C78 C104 1.545(9) . ?
C78 C84 1.556(9) . ?
C65 C64 1.523(8) . ?
C65 C75 1.374(9) . ?
C79 C80 1.384(9) . ?
C79 C81 1.384(9) . ?
C89 C88 1.387(9) . ?
C89 C84 1.390(9) . ?
C124 H124 0.9500 . ?
C124 C80 1.398(8) . ?
C124 C83 1.365(9) . ?
C63 C64 1.538(9) . ?
C63 C71 1.377(9) . ?
C63 C67 1.399(9) . ?
C80 C64 1.538(8) . ?
C76 C64 1.539(8) . ?
C76 C113 1.382(8) . ?
C82 H82 0.9500 . ?
C82 C81 1.358(9) . ?
C82 C83 1.402(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(9) . ?
C9 C10 1.397(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(9) . ?
C16 C15 1.381(9) . ?
C47 C48 1.410(9) . ?
C47 C20 1.571(9) . ?
C47 C52 1.376(9) . ?
C71 H71 0.9500 . ?
C71 C70 1.409(9) . ?
C19 C14 1.396(9) . ?
C19 C20 1.523(8) . ?
C19 C18 1.366(9) . ?
C8 C7 1.395(9) . ?
C8 C13 1.534(9) . ?
C81 H81 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.390(10) . ?
C12 C7 1.389(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.414(10) . ?
C85 C84 1.395(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.360(9) . ?
C42 C41 1.395(8) . ?
C27 C26 1.421(10) . ?
C27 C28 1.396(10) . ?
C83 H83 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.400(9) . ?
C22 C21 1.400(10) . ?
C112 H112 0.9500 . ?
C112 C113 1.375(9) . ?
C112 C111 1.372(9) . ?
C1 C2 1.399(9) . ?
C1 C6 1.386(9) . ?
C1 C13 1.545(9) . ?
C100 C86 1.554(10) . ?
C100 C101 1.504(10) . ?
C100 C103 1.537(10) . ?
C100 C102 1.526(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.404(10) . ?
C29 C30 1.384(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.377(9) . ?
C23 C24 1.401(10) . ?
C23 C37 1.542(10) . ?
C49 C50 1.376(10) . ?
C49 C48 1.415(9) . ?
C49 B1 1.521(11) . ?
C45 H45 0.9500 . ?
C45 C44 1.375(9) . ?
C45 C46 1.394(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.407(10) . ?
C4 C5 1.377(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.385(9) . ?
C75 H75 0.9500 . ?
C75 C74 1.389(10) . ?
C21 C20 1.533(9) . ?
C21 C36 1.390(9) . ?
C50 C51 1.410(9) . ?
C113 H113 0.9500 . ?
C104 C105 1.402(9) . ?
C104 C109 1.391(9) . ?
C105 C106 1.382(10) . ?
C25 C26 1.459(10) . ?
C25 C24 1.383(10) . ?
C25 C36 1.401(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(8) . ?
C46 C41 1.396(9) . ?
C46 C13 1.527(8) . ?
C87 H87 0.9500 . ?
C87 C86 1.403(10) . ?
C87 C88 1.397(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(10) . ?
C111 H111 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.392(8) . ?
C109 H109 0.9500 . ?
C109 C108 1.385(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(10) . ?
C2 C7 1.480(9) . ?
C88 C90 1.462(9) . ?
C70 H70 0.9500 . ?
C70 C69 1.372(10) . ?
C107 C108 1.384(9) . ?
C107 C106 1.406(10) . ?
C108 H108 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.388(10) . ?
C106 B2 1.532(10) . ?
C14 C13 1.523(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(9) . ?
C54 C53 1.395(10) . ?
C54 C55 1.426(10) . ?
C54 B1 1.556(11) . ?
C43 H43 0.9500 . ?
C26 C31 1.390(10) . ?
C5 H5 0.9500 . ?
C67 C68 1.414(10) . ?
C94 C95 1.403(10) . ?
C94 C93 1.416(9) . ?
C94 B2 1.579(12) . ?
C20 C41 1.543(8) . ?
C69 H69 0.9500 . ?
C69 C68 1.375(10) . ?
C68 H68 0.9500 . ?
C95 C90 1.390(10) . ?
C74 H74 0.9500 . ?
C74 C73 1.384(10) . ?
C92 C91 1.386(10) . ?
C92 C96 1.532(10) . ?
C92 C93 1.392(10) . ?
C53 C58 1.365(11) . ?
C18 H18 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.395(10) . ?
C114 H114 0.9500 . ?
C114 C115 1.417(10) . ?
C114 C119 1.379(11) . ?
C10 H10 0.9500 . ?
C52 H52 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.415(10) . ?
C28 B1 1.551(12) . ?
C24 H24 0.9500 . ?
C120 C121 1.525(11) . ?
C120 C123 1.522(12) . ?
C120 C119 1.540(10) . ?
C120 C122 1.541(12) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C73 H73 0.9500 . ?
C30 C32 1.546(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C37 1.522(10) . ?
C91 H91 0.9500 . ?
C91 C90 1.417(9) . ?
C96 C97 1.524(12) . ?
C96 C99 1.508(13) . ?
C96 C98 1.541(15) . ?
C37 C40 1.544(9) . ?
C37 C39 1.546(10) . ?
C117 H117 0.9500 . ?
C117 C116 1.371(11) . ?
C117 C118 1.395(10) . ?
C116 C115 1.402(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C115 B2 1.516(12) . ?
C58 H58 0.9500 . ?
C58 C57 1.382(11) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C93 H93 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C56 1.420(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.370(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C59 1.511(12) . ?
C56 C59 1.544(10) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C118 H118 0.9500 . ?
C118 C119 1.393(11) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C32 C33 1.518(13) . ?
C32 C35 1.554(14) . ?
C32 C34 1.528(14) . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C59 C62 1.542(12) . ?
C59 C61 1.556(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 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
C53 O1 C50 119.5(6) . . ?
C107 O2 C116 120.8(6) . . ?
C27 N1 C48 125.7(6) . . ?
C27 N1 C36 108.8(6) . . ?
C48 N1 C36 122.3(5) . . ?
C89 N2 C105 122.8(5) . . ?
C89 N2 C95 107.7(5) . . ?
C105 N2 C95 126.5(6) . . ?
C65 C66 C67 109.0(6) . . ?
C72 C66 C65 120.8(6) . . ?
C72 C66 C67 130.2(6) . . ?
C76 C77 C78 123.5(5) . . ?
C76 C77 C110 118.1(5) . . ?
C110 C77 C78 118.4(5) . . ?
C77 C78 C104 107.7(5) . . ?
C77 C78 C84 108.2(5) . . ?
C79 C78 C77 113.3(5) . . ?
C79 C78 C104 109.9(5) . . ?
C79 C78 C84 108.3(5) . . ?
C104 C78 C84 109.4(5) . . ?
C66 C65 C64 110.2(6) . . ?
C75 C65 C66 120.2(6) . . ?
C75 C65 C64 129.4(6) . . ?
C80 C79 C78 123.5(5) . . ?
C80 C79 C81 118.0(5) . . ?
C81 C79 C78 118.4(6) . . ?
N2 C89 C88 110.5(5) . . ?
N2 C89 C84 122.6(6) . . ?
C88 C89 C84 126.7(6) . . ?
C80 C124 H124 118.9 . . ?
C83 C124 H124 118.9 . . ?
C83 C124 C80 122.2(6) . . ?
C71 C63 C64 128.6(6) . . ?
C71 C63 C67 120.9(6) . . ?
C67 C63 C64 110.4(5) . . ?
C79 C80 C124 118.8(6) . . ?
C79 C80 C64 123.7(5) . . ?
C124 C80 C64 117.5(5) . . ?
C77 C76 C64 122.7(5) . . ?
C113 C76 C77 119.7(5) . . ?
C113 C76 C64 117.5(5) . . ?
C81 C82 H82 120.7 . . ?
C81 C82 C83 118.6(6) . . ?
C83 C82 H82 120.7 . . ?
C65 C64 C63 101.5(5) . . ?
C65 C64 C80 111.2(5) . . ?
C65 C64 C76 111.0(5) . . ?
C63 C64 C76 109.4(5) . . ?
C80 C64 C63 110.6(5) . . ?
C80 C64 C76 112.5(5) . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.5(6) . . ?
C10 C9 H9 120.8 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C48 C47 C20 121.6(6) . . ?
C52 C47 C48 114.9(6) . . ?
C52 C47 C20 123.4(6) . . ?
C63 C71 H71 120.1 . . ?
C63 C71 C70 119.7(6) . . ?
C70 C71 H71 120.1 . . ?
C14 C19 C20 122.9(5) . . ?
C18 C19 C14 119.1(5) . . ?
C18 C19 C20 118.0(6) . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 C13 128.0(6) . . ?
C7 C8 C13 112.2(6) . . ?
C79 C81 H81 118.3 . . ?
C82 C81 C79 123.5(6) . . ?
C82 C81 H81 118.3 . . ?
C11 C12 H12 121.4 . . ?
C7 C12 H12 121.4 . . ?
C7 C12 C11 117.1(6) . . ?
C86 C85 H85 118.5 . . ?
C84 C85 H85 118.5 . . ?
C84 C85 C86 122.9(6) . . ?
C43 C42 H42 119.0 . . ?
C43 C42 C41 121.9(6) . . ?
C41 C42 H42 119.0 . . ?
N1 C27 C26 108.3(6) . . ?
N1 C27 C28 125.1(7) . . ?
C28 C27 C26 126.3(7) . . ?
C124 C83 C82 118.8(6) . . ?
C124 C83 H83 120.6 . . ?
C82 C83 H83 120.6 . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 122.6(6) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C111 C112 C113 120.6(6) . . ?
C2 C1 C13 111.0(5) . . ?
C6 C1 C2 120.7(6) . . ?
C6 C1 C13 128.2(6) . . ?
C101 C100 C86 107.2(6) . . ?
C101 C100 C103 110.3(6) . . ?
C101 C100 C102 109.6(6) . . ?
C103 C100 C86 110.9(6) . . ?
C102 C100 C86 110.9(6) . . ?
C102 C100 C103 107.9(6) . . ?
C28 C29 H29 117.4 . . ?
C30 C29 H29 117.4 . . ?
C30 C29 C28 125.2(7) . . ?
C77 C110 H110 119.2 . . ?
C111 C110 C77 121.7(6) . . ?
C111 C110 H110 119.2 . . ?
C22 C23 C24 120.0(7) . . ?
C22 C23 C37 117.4(6) . . ?
C24 C23 C37 122.0(6) . . ?
C50 C49 C48 114.4(6) . . ?
C50 C49 B1 123.3(7) . . ?
C48 C49 B1 122.1(7) . . ?
C44 C45 H45 118.7 . . ?
C44 C45 C46 122.5(6) . . ?
C46 C45 H45 118.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C45 C44 H44 120.7 . . ?
C45 C44 C43 118.5(6) . . ?
C43 C44 H44 120.7 . . ?
C65 C75 H75 120.6 . . ?
C65 C75 C74 118.8(6) . . ?
C74 C75 H75 120.6 . . ?
C22 C21 C20 127.1(6) . . ?
C36 C21 C22 113.7(6) . . ?
C36 C21 C20 119.2(6) . . ?
O1 C50 C51 113.6(6) . . ?
C49 C50 O1 122.4(6) . . ?
C49 C50 C51 124.0(6) . . ?
C76 C113 H113 119.5 . . ?
C112 C113 C76 121.0(6) . . ?
C112 C113 H113 119.5 . . ?
C105 C104 C78 123.6(6) . . ?
C109 C104 C78 121.8(5) . . ?
C109 C104 C105 114.6(6) . . ?
N2 C105 C104 117.5(6) . . ?
C106 C105 N2 116.0(6) . . ?
C106 C105 C104 126.5(6) . . ?
C24 C25 C26 137.6(7) . . ?
C24 C25 C36 116.6(6) . . ?
C36 C25 C26 105.5(6) . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.5(6) . . ?
C18 C17 H17 120.7 . . ?
C45 C46 C41 118.1(5) . . ?
C45 C46 C13 118.8(5) . . ?
C41 C46 C13 123.0(5) . . ?
C86 C87 H87 120.4 . . ?
C88 C87 H87 120.4 . . ?
C88 C87 C86 119.3(7) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 H3 120.5 . . ?
C85 C86 C100 117.6(6) . . ?
C87 C86 C85 119.6(7) . . ?
C87 C86 C100 122.4(7) . . ?
C112 C111 C110 118.9(5) . . ?
C112 C111 H111 120.5 . . ?
C110 C111 H111 120.5 . . ?
C16 C15 H15 118.9 . . ?
C16 C15 C14 122.3(6) . . ?
C14 C15 H15 118.9 . . ?
C104 C109 H109 119.1 . . ?
C108 C109 C104 121.8(6) . . ?
C108 C109 H109 119.1 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(7) . . ?
C10 C11 H11 119.0 . . ?
C1 C2 C7 108.9(5) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 C7 130.7(6) . . ?
C89 C88 C87 117.6(6) . . ?
C89 C88 C90 105.5(6) . . ?
C87 C88 C90 136.7(7) . . ?
N1 C48 C47 118.9(6) . . ?
N1 C48 C49 115.5(6) . . ?
C47 C48 C49 125.5(6) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 C71 119.0(7) . . ?
C69 C70 H70 120.5 . . ?
O2 C107 C108 117.7(7) . . ?
O2 C107 C106 121.9(6) . . ?
C108 C107 C106 120.3(7) . . ?
C109 C108 H108 119.5 . . ?
C107 C108 C109 121.0(6) . . ?
C107 C108 H108 119.5 . . ?
C8 C7 C2 107.9(5) . . ?
C12 C7 C8 122.1(6) . . ?
C12 C7 C2 130.1(6) . . ?
C1 C6 H6 120.9 . . ?
C1 C6 C5 118.1(6) . . ?
C5 C6 H6 120.9 . . ?
C105 C106 C107 115.8(6) . . ?
C105 C106 B2 123.8(7) . . ?
C107 C106 B2 120.3(7) . . ?
C19 C14 C13 123.8(5) . . ?
C15 C14 C19 118.2(6) . . ?
C15 C14 C13 117.9(6) . . ?
C50 C51 H51 121.4 . . ?
C52 C51 C50 117.1(6) . . ?
C52 C51 H51 121.4 . . ?
C53 C54 C55 115.5(6) . . ?
C53 C54 B1 120.8(6) . . ?
C55 C54 B1 123.6(6) . . ?
C42 C43 C44 120.1(6) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C27 C26 C25 107.4(6) . . ?
C31 C26 C27 116.4(6) . . ?
C31 C26 C25 135.8(7) . . ?
C4 C5 C6 122.3(7) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C63 C67 C66 108.9(6) . . ?
C63 C67 C68 119.0(6) . . ?
C68 C67 C66 132.1(6) . . ?
C95 C94 C93 111.0(6) . . ?
C95 C94 B2 115.6(6) . . ?
C93 C94 B2 133.1(6) . . ?
C19 C20 C47 108.0(5) . . ?
C19 C20 C21 108.8(5) . . ?
C19 C20 C41 113.4(5) . . ?
C21 C20 C47 110.5(5) . . ?
C21 C20 C41 110.2(5) . . ?
C41 C20 C47 105.8(5) . . ?
C70 C69 H69 118.8 . . ?
C70 C69 C68 122.4(7) . . ?
C68 C69 H69 118.8 . . ?
C89 C84 C78 118.9(6) . . ?
C89 C84 C85 113.8(6) . . ?
C85 C84 C78 127.3(6) . . ?
C42 C41 C46 118.7(6) . . ?
C42 C41 C20 118.3(5) . . ?
C46 C41 C20 122.9(5) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 C67 118.9(7) . . ?
C69 C68 H68 120.6 . . ?
N2 C95 C94 122.4(6) . . ?
C90 C95 N2 109.0(6) . . ?
C90 C95 C94 128.5(6) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 C75 121.4(7) . . ?
C73 C74 H74 119.3 . . ?
C91 C92 C96 120.5(7) . . ?
C91 C92 C93 120.1(6) . . ?
C93 C92 C96 119.4(7) . . ?
O1 C53 C54 123.3(7) . . ?
C58 C53 O1 113.7(7) . . ?
C58 C53 C54 122.9(7) . . ?
C19 C18 C17 122.5(6) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C66 C72 H72 120.8 . . ?
C66 C72 C73 118.4(6) . . ?
C73 C72 H72 120.8 . . ?
C115 C114 H114 118.1 . . ?
C119 C114 H114 118.1 . . ?
C119 C114 C115 123.8(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.7 . . ?
C47 C52 C51 124.1(6) . . ?
C47 C52 H52 117.9 . . ?
C51 C52 H52 117.9 . . ?
C26 C31 H31 119.6 . . ?
C26 C31 C30 120.8(7) . . ?
C30 C31 H31 119.6 . . ?
C27 C28 C29 112.8(7) . . ?
C27 C28 B1 113.3(6) . . ?
C29 C28 B1 133.4(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(7) . . ?
C25 C24 H24 119.9 . . ?
C121 C120 C119 112.3(7) . . ?
C121 C120 C122 109.4(7) . . ?
C123 C120 C121 108.2(7) . . ?
C123 C120 C119 108.6(7) . . ?
C123 C120 C122 109.8(7) . . ?
C119 C120 C122 108.5(6) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C74 C73 C72 120.3(6) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C29 C30 C31 118.4(7) . . ?
C29 C30 C32 120.3(7) . . ?
C31 C30 C32 121.3(7) . . ?
C8 C13 C1 100.1(5) . . ?
C46 C13 C8 111.3(5) . . ?
C46 C13 C1 108.7(5) . . ?
C14 C13 C8 111.2(5) . . ?
C14 C13 C1 111.7(5) . . ?
C14 C13 C46 113.1(5) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
N1 C36 C25 109.8(6) . . ?
C21 C36 N1 122.8(6) . . ?
C21 C36 C25 126.8(7) . . ?
C92 C91 H91 120.1 . . ?
C92 C91 C90 119.8(7) . . ?
C90 C91 H91 120.1 . . ?
C92 C96 C98 110.5(7) . . ?
C97 C96 C92 113.6(6) . . ?
C97 C96 C98 106.4(8) . . ?
C99 C96 C92 109.5(7) . . ?
C99 C96 C97 108.0(8) . . ?
C99 C96 C98 108.7(8) . . ?
C95 C90 C88 107.1(6) . . ?
C95 C90 C91 115.9(6) . . ?
C91 C90 C88 136.7(7) . . ?
C23 C37 C40 107.1(5) . . ?
C23 C37 C39 111.4(6) . . ?
C38 C37 C23 112.9(6) . . ?
C38 C37 C40 109.8(6) . . ?
C38 C37 C39 108.0(6) . . ?
C40 C37 C39 107.4(6) . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 119.9(7) . . ?
C118 C117 H117 120.0 . . ?
O2 C116 C115 123.9(7) . . ?
C117 C116 O2 113.4(6) . . ?
C117 C116 C115 122.7(7) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C114 C115 B2 126.5(7) . . ?
C116 C115 C114 115.1(7) . . ?
C116 C115 B2 118.4(6) . . ?
C53 C58 H58 120.1 . . ?
C53 C58 C57 119.8(7) . . ?
C57 C58 H58 120.1 . . ?
C100 C103 H10D 109.5 . . ?
C100 C103 H10E 109.5 . . ?
C100 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C94 C93 H93 117.8 . . ?
C92 C93 C94 124.4(7) . . ?
C92 C93 H93 117.8 . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C58 C57 H57 119.6 . . ?
C58 C57 C56 120.7(7) . . ?
C56 C57 H57 119.6 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C54 C55 H55 118.2 . . ?
C56 C55 C54 123.5(7) . . ?
C56 C55 H55 118.2 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
C57 C56 C59 119.9(7) . . ?
C55 C56 C57 117.3(7) . . ?
C55 C56 C59 122.8(7) . . ?
C120 C123 H12D 109.5 . . ?
C120 C123 H12E 109.5 . . ?
C120 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C117 C118 H118 119.8 . . ?
C119 C118 C117 120.3(8) . . ?
C119 C118 H118 119.8 . . ?
C114 C119 C120 119.4(7) . . ?
C114 C119 C118 118.1(7) . . ?
C118 C119 C120 122.4(7) . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C30 C32 C35 106.3(7) . . ?
C33 C32 C30 113.5(7) . . ?
C33 C32 C35 108.7(8) . . ?
C33 C32 C34 109.9(9) . . ?
C34 C32 C30 108.5(7) . . ?
C34 C32 C35 109.9(9) . . ?
C106 B2 C94 114.8(7) . . ?
C115 B2 C106 114.3(7) . . ?
C115 B2 C94 130.9(6) . . ?
C120 C122 H12G 109.5 . . ?
C120 C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C60 C59 C56 112.4(7) . . ?
C60 C59 C62 109.8(7) . . ?
C60 C59 C61 108.1(8) . . ?
C56 C59 C61 108.0(6) . . ?
C62 C59 C56 108.7(7) . . ?
C62 C59 C61 110.0(7) . . ?
C49 B1 C54 110.6(7) . . ?
C49 B1 C28 117.4(7) . . ?
C28 B1 C54 131.7(7) . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C50 C51 C52 -178.9(6) . . . . ?
O1 C53 C58 C57 -176.8(7) . . . . ?
O2 C107 C108 C109 176.7(6) . . . . ?
O2 C107 C106 C105 -176.6(6) . . . . ?
O2 C107 C106 B2 4.9(10) . . . . ?
O2 C116 C115 C114 -178.9(7) . . . . ?
O2 C116 C115 B2 1.2(11) . . . . ?
N1 C27 C26 C25 3.5(7) . . . . ?
N1 C27 C26 C31 177.1(6) . . . . ?
N1 C27 C28 C29 -177.2(6) . . . . ?
N1 C27 C28 B1 -4.4(10) . . . . ?
N2 C89 C88 C87 173.4(6) . . . . ?
N2 C89 C88 C90 -1.7(7) . . . . ?
N2 C89 C84 C78 8.6(9) . . . . ?
N2 C89 C84 C85 -169.5(6) . . . . ?
N2 C105 C106 C107 -178.6(6) . . . . ?
N2 C105 C106 B2 -0.1(10) . . . . ?
N2 C95 C90 C88 -5.2(7) . . . . ?
N2 C95 C90 C91 -179.9(6) . . . . ?
C66 C65 C64 C63 1.7(6) . . . . ?
C66 C65 C64 C80 -116.0(6) . . . . ?
C66 C65 C64 C76 117.9(5) . . . . ?
C66 C65 C75 C74 -3.6(9) . . . . ?
C66 C67 C68 C69 177.9(6) . . . . ?
C66 C72 C73 C74 0.4(9) . . . . ?
C77 C78 C79 C80 3.3(9) . . . . ?
C77 C78 C79 C81 -176.1(6) . . . . ?
C77 C78 C104 C105 -95.7(7) . . . . ?
C77 C78 C104 C109 81.8(7) . . . . ?
C77 C78 C84 C89 94.4(6) . . . . ?
C77 C78 C84 C85 -87.7(7) . . . . ?
C77 C76 C64 C65 136.0(6) . . . . ?
C77 C76 C64 C63 -112.7(6) . . . . ?
C77 C76 C64 C80 10.7(8) . . . . ?
C77 C76 C113 C112 1.1(9) . . . . ?
C77 C110 C111 C112 1.0(10) . . . . ?
C78 C77 C76 C64 -8.4(9) . . . . ?
C78 C77 C76 C113 175.7(6) . . . . ?
C78 C77 C110 C111 -176.9(6) . . . . ?
C78 C79 C80 C124 -180.0(6) . . . . ?
C78 C79 C80 C64 -0.2(10) . . . . ?
C78 C79 C81 C82 179.5(6) . . . . ?
C78 C104 C105 N2 -5.3(9) . . . . ?
C78 C104 C105 C106 175.4(6) . . . . ?
C78 C104 C109 C108 -175.5(6) . . . . ?
C65 C66 C67 C63 1.6(7) . . . . ?
C65 C66 C67 C68 -175.0(6) . . . . ?
C65 C66 C72 C73 -1.4(9) . . . . ?
C65 C75 C74 C73 2.6(9) . . . . ?
C79 C78 C104 C105 140.5(6) . . . . ?
C79 C78 C104 C109 -42.0(8) . . . . ?
C79 C78 C84 C89 -142.4(6) . . . . ?
C79 C78 C84 C85 35.4(8) . . . . ?
C79 C80 C64 C65 -131.7(6) . . . . ?
C79 C80 C64 C63 116.3(7) . . . . ?
C79 C80 C64 C76 -6.5(9) . . . . ?
C89 N2 C105 C104 -12.7(9) . . . . ?
C89 N2 C105 C106 166.7(6) . . . . ?
C89 N2 C95 C94 -171.7(6) . . . . ?
C89 N2 C95 C90 4.2(7) . . . . ?
C89 C88 C90 C95 4.2(7) . . . . ?
C89 C88 C90 C91 177.2(8) . . . . ?
C124 C80 C64 C65 48.0(8) . . . . ?
C124 C80 C64 C63 -64.0(7) . . . . ?
C124 C80 C64 C76 173.3(6) . . . . ?
C63 C71 C70 C69 0.3(9) . . . . ?
C63 C67 C68 C69 1.6(9) . . . . ?
C80 C79 C81 C82 0.1(10) . . . . ?
C80 C124 C83 C82 0.0(10) . . . . ?
C76 C77 C78 C79 1.0(9) . . . . ?
C76 C77 C78 C104 -120.8(6) . . . . ?
C76 C77 C78 C84 121.1(6) . . . . ?
C76 C77 C110 C111 0.5(10) . . . . ?
C64 C65 C75 C74 -178.9(6) . . . . ?
C64 C63 C71 C70 -177.0(5) . . . . ?
C64 C63 C67 C66 -0.5(6) . . . . ?
C64 C63 C67 C68 176.6(5) . . . . ?
C64 C76 C113 C112 -175.0(6) . . . . ?
C9 C8 C7 C12 -1.2(9) . . . . ?
C9 C8 C7 C2 178.9(5) . . . . ?
C9 C8 C13 C1 -178.8(6) . . . . ?
C9 C8 C13 C46 66.4(8) . . . . ?
C9 C8 C13 C14 -60.7(8) . . . . ?
C16 C17 C18 C19 0.4(11) . . . . ?
C16 C15 C14 C19 -1.2(10) . . . . ?
C16 C15 C14 C13 179.8(6) . . . . ?
C47 C20 C41 C42 -60.0(7) . . . . ?
C47 C20 C41 C46 118.4(6) . . . . ?
C71 C63 C64 C65 176.5(5) . . . . ?
C71 C63 C64 C80 -65.5(7) . . . . ?
C71 C63 C64 C76 59.1(8) . . . . ?
C71 C63 C67 C66 -177.9(5) . . . . ?
C71 C63 C67 C68 -0.8(8) . . . . ?
C71 C70 C69 C68 0.5(10) . . . . ?
C19 C14 C13 C8 133.7(6) . . . . ?
C19 C14 C13 C1 -115.4(7) . . . . ?
C19 C14 C13 C46 7.6(9) . . . . ?
C19 C20 C41 C42 -178.2(6) . . . . ?
C19 C20 C41 C46 0.2(8) . . . . ?
C8 C9 C10 C11 -0.5(9) . . . . ?
C81 C79 C80 C124 -0.6(9) . . . . ?
C81 C79 C80 C64 179.2(6) . . . . ?
C81 C82 C83 C124 -0.5(10) . . . . ?
C12 C11 C10 C9 0.6(10) . . . . ?
C27 N1 C48 C47 167.5(6) . . . . ?
C27 N1 C48 C49 -9.2(9) . . . . ?
C27 N1 C36 C21 -170.6(6) . . . . ?
C27 N1 C36 C25 1.5(7) . . . . ?
C27 C26 C31 C30 1.0(10) . . . . ?
C27 C28 B1 C49 -3.0(9) . . . . ?
C27 C28 B1 C54 -175.3(7) . . . . ?
C83 C124 C80 C79 0.5(10) . . . . ?
C83 C124 C80 C64 -179.2(6) . . . . ?
C83 C82 C81 C79 0.4(10) . . . . ?
C22 C23 C24 C25 -1.0(10) . . . . ?
C22 C23 C37 C38 -172.4(6) . . . . ?
C22 C23 C37 C40 66.5(8) . . . . ?
C22 C23 C37 C39 -50.7(8) . . . . ?
C22 C21 C20 C47 -157.6(6) . . . . ?
C22 C21 C20 C19 -39.2(8) . . . . ?
C22 C21 C20 C41 85.8(7) . . . . ?
C22 C21 C36 N1 171.4(6) . . . . ?
C22 C21 C36 C25 0.7(10) . . . . ?
C1 C2 C7 C8 -0.3(7) . . . . ?
C1 C2 C7 C12 179.9(6) . . . . ?
C1 C6 C5 C4 -0.7(9) . . . . ?
C29 C28 B1 C49 167.9(8) . . . . ?
C29 C28 B1 C54 -4.4(14) . . . . ?
C29 C30 C32 C33 -175.6(8) . . . . ?
C29 C30 C32 C35 65.0(10) . . . . ?
C29 C30 C32 C34 -53.1(11) . . . . ?
C110 C77 C78 C79 178.3(6) . . . . ?
C110 C77 C78 C104 56.5(7) . . . . ?
C110 C77 C78 C84 -61.6(7) . . . . ?
C110 C77 C76 C64 174.3(6) . . . . ?
C110 C77 C76 C113 -1.6(9) . . . . ?
C23 C22 C21 C20 -180.0(6) . . . . ?
C23 C22 C21 C36 0.8(9) . . . . ?
C49 C50 C51 C52 2.4(11) . . . . ?
C45 C44 C43 C42 2.4(10) . . . . ?
C45 C46 C41 C42 2.5(9) . . . . ?
C45 C46 C41 C20 -175.9(6) . . . . ?
C45 C46 C13 C8 46.3(8) . . . . ?
C45 C46 C13 C1 -63.0(8) . . . . ?
C45 C46 C13 C14 172.4(6) . . . . ?
C4 C3 C2 C1 1.2(9) . . . . ?
C4 C3 C2 C7 -178.2(6) . . . . ?
C44 C45 C46 C41 -1.5(10) . . . . ?
C44 C45 C46 C13 175.1(6) . . . . ?
C75 C65 C64 C63 177.3(6) . . . . ?
C75 C65 C64 C80 59.6(8) . . . . ?
C75 C65 C64 C76 -66.5(8) . . . . ?
C75 C74 C73 C72 -1.0(10) . . . . ?
C21 C22 C23 C24 -0.6(10) . . . . ?
C21 C22 C23 C37 -172.0(6) . . . . ?
C21 C20 C41 C42 59.5(7) . . . . ?
C21 C20 C41 C46 -122.1(6) . . . . ?
C50 O1 C53 C54 -2.8(10) . . . . ?
C50 O1 C53 C58 179.2(6) . . . . ?
C50 C49 C48 N1 176.4(6) . . . . ?
C50 C49 C48 C47 0.0(10) . . . . ?
C50 C49 B1 C54 3.6(10) . . . . ?
C50 C49 B1 C28 -170.2(7) . . . . ?
C50 C51 C52 C47 -2.2(10) . . . . ?
C113 C76 C64 C65 -48.0(7) . . . . ?
C113 C76 C64 C63 63.2(7) . . . . ?
C113 C76 C64 C80 -173.4(5) . . . . ?
C113 C112 C111 C110 -1.5(10) . . . . ?
C104 C78 C79 C80 123.9(6) . . . . ?
C104 C78 C79 C81 -55.5(8) . . . . ?
C104 C78 C84 C89 -22.6(7) . . . . ?
C104 C78 C84 C85 155.2(6) . . . . ?
C104 C105 C106 C107 0.7(10) . . . . ?
C104 C105 C106 B2 179.2(7) . . . . ?
C104 C109 C108 C107 -0.8(10) . . . . ?
C105 N2 C89 C88 -163.1(6) . . . . ?
C105 N2 C89 C84 11.1(9) . . . . ?
C105 N2 C95 C94 -10.9(10) . . . . ?
C105 N2 C95 C90 165.0(6) . . . . ?
C105 C104 C109 C108 2.2(9) . . . . ?
C105 C106 B2 C94 -5.4(10) . . . . ?
C105 C106 B2 C115 175.0(6) . . . . ?
C25 C26 C31 C30 172.3(7) . . . . ?
C17 C16 C15 C14 1.8(10) . . . . ?
C46 C45 C44 C43 -1.0(10) . . . . ?
C87 C88 C90 C95 -169.4(8) . . . . ?
C87 C88 C90 C91 3.6(14) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C3 C2 C7 C8 179.1(7) . . . . ?
C3 C2 C7 C12 -0.7(11) . . . . ?
C86 C85 C84 C78 178.9(6) . . . . ?
C86 C85 C84 C89 -3.1(9) . . . . ?
C86 C87 C88 C89 -3.3(10) . . . . ?
C86 C87 C88 C90 169.8(7) . . . . ?
C111 C112 C113 C76 0.5(10) . . . . ?
C15 C16 C17 C18 -1.3(10) . . . . ?
C15 C14 C13 C8 -47.3(8) . . . . ?
C15 C14 C13 C1 63.6(7) . . . . ?
C15 C14 C13 C46 -173.4(6) . . . . ?
C109 C104 C105 N2 177.0(6) . . . . ?
C109 C104 C105 C106 -2.3(10) . . . . ?
C11 C12 C7 C8 1.2(9) . . . . ?
C11 C12 C7 C2 -178.9(6) . . . . ?
C2 C1 C6 C5 0.0(9) . . . . ?
C2 C1 C13 C8 0.6(6) . . . . ?
C2 C1 C13 C46 117.3(6) . . . . ?
C2 C1 C13 C14 -117.2(6) . . . . ?
C88 C89 C84 C78 -178.2(6) . . . . ?
C88 C89 C84 C85 3.7(9) . . . . ?
C88 C87 C86 C85 3.7(10) . . . . ?
C88 C87 C86 C100 -168.7(6) . . . . ?
C48 N1 C27 C26 -163.2(6) . . . . ?
C48 N1 C27 C28 11.5(10) . . . . ?
C48 N1 C36 C21 -9.7(10) . . . . ?
C48 N1 C36 C25 162.4(6) . . . . ?
C48 C47 C20 C19 -140.6(6) . . . . ?
C48 C47 C20 C21 -21.7(8) . . . . ?
C48 C47 C20 C41 97.7(7) . . . . ?
C48 C47 C52 C51 1.0(10) . . . . ?
C48 C49 C50 O1 -179.9(6) . . . . ?
C48 C49 C50 C51 -1.3(10) . . . . ?
C48 C49 B1 C54 178.4(6) . . . . ?
C48 C49 B1 C28 4.6(10) . . . . ?
C70 C69 C68 C67 -1.5(10) . . . . ?
C107 O2 C116 C117 175.9(6) . . . . ?
C107 O2 C116 C115 -3.4(10) . . . . ?
C107 C106 B2 C94 173.0(6) . . . . ?
C107 C106 B2 C115 -6.6(10) . . . . ?
C108 C107 C106 C105 0.9(10) . . . . ?
C108 C107 C106 B2 -177.6(7) . . . . ?
C7 C8 C13 C1 -0.8(6) . . . . ?
C7 C8 C13 C46 -115.5(6) . . . . ?
C7 C8 C13 C14 117.3(6) . . . . ?
C7 C12 C11 C10 -0.9(9) . . . . ?
C6 C1 C2 C3 -0.3(9) . . . . ?
C6 C1 C2 C7 179.2(5) . . . . ?
C6 C1 C13 C8 -178.8(6) . . . . ?
C6 C1 C13 C46 -62.0(8) . . . . ?
C6 C1 C13 C14 63.4(8) . . . . ?
C106 C107 C108 C109 -0.9(10) . . . . ?
C14 C19 C20 C47 -120.7(7) . . . . ?
C14 C19 C20 C21 119.3(7) . . . . ?
C14 C19 C20 C41 -3.7(9) . . . . ?
C14 C19 C18 C17 0.1(10) . . . . ?
C54 C53 C58 C57 5.2(12) . . . . ?
C54 C55 C56 C57 4.9(12) . . . . ?
C54 C55 C56 C59 -173.6(7) . . . . ?
C43 C42 C41 C46 -1.1(10) . . . . ?
C43 C42 C41 C20 177.3(6) . . . . ?
C26 C27 C28 C29 -3.4(10) . . . . ?
C26 C27 C28 B1 169.4(6) . . . . ?
C26 C25 C24 C23 -170.1(7) . . . . ?
C26 C25 C36 N1 0.7(7) . . . . ?
C26 C25 C36 C21 172.4(6) . . . . ?
C26 C31 C30 C29 -3.2(11) . . . . ?
C26 C31 C30 C32 179.8(7) . . . . ?
C5 C4 C3 C2 -1.8(9) . . . . ?
C67 C66 C65 C64 -2.1(7) . . . . ?
C67 C66 C65 C75 -178.2(5) . . . . ?
C67 C66 C72 C73 -179.8(6) . . . . ?
C67 C63 C64 C65 -0.7(6) . . . . ?
C67 C63 C64 C80 117.4(5) . . . . ?
C67 C63 C64 C76 -118.1(5) . . . . ?
C67 C63 C71 C70 -0.2(8) . . . . ?
C94 C95 C90 C88 170.4(7) . . . . ?
C94 C95 C90 C91 -4.3(11) . . . . ?
C20 C47 C48 N1 7.0(9) . . . . ?
C20 C47 C48 C49 -176.7(6) . . . . ?
C20 C47 C52 C51 177.8(6) . . . . ?
C20 C19 C14 C15 -179.4(6) . . . . ?
C20 C19 C14 C13 -0.5(10) . . . . ?
C20 C19 C18 C17 179.8(6) . . . . ?
C20 C21 C36 N1 -7.9(9) . . . . ?
C20 C21 C36 C25 -178.6(6) . . . . ?
C84 C78 C79 C80 -116.7(7) . . . . ?
C84 C78 C79 C81 63.9(7) . . . . ?
C84 C78 C104 C105 21.7(8) . . . . ?
C84 C78 C104 C109 -160.8(6) . . . . ?
C84 C89 C88 C87 -0.5(10) . . . . ?
C84 C89 C88 C90 -175.6(6) . . . . ?
C84 C85 C86 C100 172.4(6) . . . . ?
C84 C85 C86 C87 -0.4(10) . . . . ?
C41 C42 C43 C44 -1.4(10) . . . . ?
C41 C46 C13 C8 -137.2(6) . . . . ?
C41 C46 C13 C1 113.5(7) . . . . ?
C41 C46 C13 C14 -11.1(9) . . . . ?
C95 N2 C89 C88 -1.4(7) . . . . ?
C95 N2 C89 C84 172.7(6) . . . . ?
C95 N2 C105 C104 -170.8(6) . . . . ?
C95 N2 C105 C106 8.6(10) . . . . ?
C95 C94 C93 C92 -0.2(10) . . . . ?
C95 C94 B2 C106 3.3(9) . . . . ?
C95 C94 B2 C115 -177.2(7) . . . . ?
C92 C91 C90 C88 -172.4(7) . . . . ?
C92 C91 C90 C95 0.1(10) . . . . ?
C53 O1 C50 C49 4.1(10) . . . . ?
C53 O1 C50 C51 -174.7(6) . . . . ?
C53 C54 C55 C56 -1.3(11) . . . . ?
C53 C54 B1 C49 -2.3(9) . . . . ?
C53 C54 B1 C28 170.4(7) . . . . ?
C53 C58 C57 C56 -1.2(13) . . . . ?
C18 C19 C14 C15 0.2(10) . . . . ?
C18 C19 C14 C13 179.2(6) . . . . ?
C18 C19 C20 C47 59.6(8) . . . . ?
C18 C19 C20 C21 -60.3(7) . . . . ?
C18 C19 C20 C41 176.6(6) . . . . ?
C72 C66 C65 C64 179.2(5) . . . . ?
C72 C66 C65 C75 3.1(9) . . . . ?
C72 C66 C67 C63 -179.8(6) . . . . ?
C72 C66 C67 C68 3.6(11) . . . . ?
C114 C115 B2 C106 -176.3(7) . . . . ?
C114 C115 B2 C94 4.2(13) . . . . ?
C10 C9 C8 C7 0.8(9) . . . . ?
C10 C9 C8 C13 178.7(6) . . . . ?
C52 C47 C48 N1 -176.2(6) . . . . ?
C52 C47 C48 C49 0.2(10) . . . . ?
C52 C47 C20 C19 42.8(8) . . . . ?
C52 C47 C20 C21 161.7(6) . . . . ?
C52 C47 C20 C41 -78.9(7) . . . . ?
C31 C30 C32 C33 1.4(11) . . . . ?
C31 C30 C32 C35 -118.0(9) . . . . ?
C31 C30 C32 C34 123.8(9) . . . . ?
C28 C27 C26 C25 -171.1(6) . . . . ?
C28 C27 C26 C31 2.5(10) . . . . ?
C28 C29 C30 C31 2.1(12) . . . . ?
C28 C29 C30 C32 179.2(7) . . . . ?
C24 C23 C37 C38 16.4(9) . . . . ?
C24 C23 C37 C40 -104.6(7) . . . . ?
C24 C23 C37 C39 138.2(6) . . . . ?
C24 C25 C26 C27 170.3(8) . . . . ?
C24 C25 C26 C31 -1.5(15) . . . . ?
C24 C25 C36 N1 -173.9(6) . . . . ?
C24 C25 C36 C21 -2.2(10) . . . . ?
C101 C100 C86 C85 -66.0(8) . . . . ?
C101 C100 C86 C87 106.6(7) . . . . ?
C30 C29 C28 C27 1.0(11) . . . . ?
C30 C29 C28 B1 -169.9(8) . . . . ?
C13 C8 C7 C12 -179.5(5) . . . . ?
C13 C8 C7 C2 0.7(7) . . . . ?
C13 C1 C2 C3 -179.7(5) . . . . ?
C13 C1 C2 C7 -0.2(7) . . . . ?
C13 C1 C6 C5 179.3(5) . . . . ?
C13 C46 C41 C42 -174.0(6) . . . . ?
C13 C46 C41 C20 7.6(10) . . . . ?
C36 N1 C27 C26 -3.1(7) . . . . ?
C36 N1 C27 C28 171.6(6) . . . . ?
C36 N1 C48 C47 9.9(9) . . . . ?
C36 N1 C48 C49 -166.8(6) . . . . ?
C36 C21 C20 C47 21.6(7) . . . . ?
C36 C21 C20 C19 140.0(6) . . . . ?
C36 C21 C20 C41 -95.0(7) . . . . ?
C36 C25 C26 C27 -2.5(7) . . . . ?
C36 C25 C26 C31 -174.4(8) . . . . ?
C36 C25 C24 C23 2.2(10) . . . . ?
C91 C92 C96 C97 -5.1(10) . . . . ?
C91 C92 C96 C99 115.7(9) . . . . ?
C91 C92 C96 C98 -124.6(9) . . . . ?
C91 C92 C93 C94 -3.4(11) . . . . ?
C96 C92 C91 C90 -177.6(6) . . . . ?
C96 C92 C93 C94 177.5(7) . . . . ?
C37 C23 C24 C25 170.0(6) . . . . ?
C117 C116 C115 C114 1.9(11) . . . . ?
C117 C116 C115 B2 -178.0(7) . . . . ?
C117 C118 C119 C114 -0.8(12) . . . . ?
C117 C118 C119 C120 -179.6(8) . . . . ?
C116 O2 C107 C108 -177.4(6) . . . . ?
C116 O2 C107 C106 0.2(10) . . . . ?
C116 C117 C118 C119 0.9(12) . . . . ?
C116 C115 B2 C106 3.6(10) . . . . ?
C116 C115 B2 C94 -175.9(7) . . . . ?
C115 C114 C119 C120 -179.8(7) . . . . ?
C115 C114 C119 C118 1.3(12) . . . . ?
C58 C57 C56 C55 -3.7(12) . . . . ?
C58 C57 C56 C59 174.9(8) . . . . ?
C103 C100 C86 C85 54.5(8) . . . . ?
C103 C100 C86 C87 -132.9(7) . . . . ?
C93 C94 C95 N2 179.3(6) . . . . ?
C93 C94 C95 C90 4.2(10) . . . . ?
C93 C94 B2 C106 -170.7(7) . . . . ?
C93 C94 B2 C115 8.8(14) . . . . ?
C93 C92 C91 C90 3.4(10) . . . . ?
C93 C92 C96 C97 174.0(7) . . . . ?
C93 C92 C96 C99 -65.2(10) . . . . ?
C93 C92 C96 C98 54.5(10) . . . . ?
C121 C120 C119 C114 -179.9(7) . . . . ?
C121 C120 C119 C118 -1.0(11) . . . . ?
C57 C56 C59 C60 -170.8(8) . . . . ?
C57 C56 C59 C62 67.5(10) . . . . ?
C57 C56 C59 C61 -51.7(10) . . . . ?
C55 C54 C53 O1 178.3(6) . . . . ?
C55 C54 C53 C58 -4.0(11) . . . . ?
C55 C54 B1 C49 -178.1(6) . . . . ?
C55 C54 B1 C28 -5.5(12) . . . . ?
C55 C56 C59 C60 7.7(11) . . . . ?
C55 C56 C59 C62 -114.0(9) . . . . ?
C55 C56 C59 C61 126.7(8) . . . . ?
C123 C120 C119 C114 -60.2(10) . . . . ?
C123 C120 C119 C118 118.6(9) . . . . ?
C118 C117 C116 O2 179.2(7) . . . . ?
C118 C117 C116 C115 -1.5(12) . . . . ?
C119 C114 C115 C116 -1.8(11) . . . . ?
C119 C114 C115 B2 178.1(8) . . . . ?
C102 C100 C86 C85 174.4(6) . . . . ?
C102 C100 C86 C87 -13.0(9) . . . . ?
B2 C94 C95 N2 4.0(10) . . . . ?
B2 C94 C95 C90 -171.1(7) . . . . ?
B2 C94 C93 C92 174.0(7) . . . . ?
C122 C120 C119 C114 59.1(10) . . . . ?
C122 C120 C119 C118 -122.1(8) . . . . ?
B1 C49 C50 O1 -4.7(11) . . . . ?
B1 C49 C50 C51 173.9(7) . . . . ?
B1 C49 C48 N1 1.2(9) . . . . ?
B1 C49 C48 C47 -175.3(6) . . . . ?
B1 C54 C53 O1 2.1(10) . . . . ?
B1 C54 C53 C58 179.9(7) . . . . ?
B1 C54 C55 C56 174.7(7) . . . . ?


_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_dsbns_0m
_database_code_depnum_ccdc_archive 'CCDC 2464393'
loop_
_audit_author_name
_audit_author_address
'Fengming Xie'
;Soochow University
China
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_audit_creation_date             2025-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H61 B N2 S, 1[C2H6O], 1.5[C2H6O]'
_chemical_formula_sum            'C77 H76 B N2 O2.50 S'
_chemical_formula_weight         1112.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.865(3)
_cell_length_b                   14.573(3)
_cell_length_c                   18.248(4)
_cell_angle_alpha                88.548(15)
_cell_angle_beta                 72.501(13)
_cell_angle_gamma                71.849(13)
_cell_volume                     3091.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7189
_cell_measurement_temperature    170
_cell_measurement_theta_max      63.931
_cell_measurement_theta_min      2.546
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1358 before and 0.0890 after correction.
The Ratio of minimum to maximum transmission is 0.7131.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33711
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        64.080
_diffrn_reflns_theta_max         64.080
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5377
_reflns_number_total             9945
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       'Bruker APEX III'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         9945
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0951
_refine_ls_restrained_S_all      1.066
_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)+(0.0747P)²+3.4104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-C66 \\sim C65-C66A
 with sigma of 0.02
 C65-C68 \\sim C65-C68A
 with sigma of 0.02
 C65-C67 \\sim C65-C67A
 with sigma of 0.02
 C63-C66 \\sim C63-C66A
 with sigma of 0.04
 C63-C68 \\sim C63-C68A
 with sigma of 0.04
 C63-C67 \\sim C63-C67A
 with sigma of 0.04
 C66-C68 \\sim C66A-C68A
 with sigma of 0.04
 C66-C67 \\sim C66A-C67A
 with sigma of 0.04
 C68-C67 \\sim C68A-C67A
 with sigma of 0.04
3. Rigid bond restraints
 C73, C74, C72, C71, C70, C75
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C73 \\sim C75 \\sim C71 \\sim C70 \\sim C72 \\sim C74: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C65) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C67A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C65, C66, C68, C67, C66A, C68A, C67A, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(1)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(1)
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=1-FVAR(2)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(2)
7.a Me refined with riding coordinates:
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C66A(H66D,H66E,
 H66F), C68A(H68D,H68E,H68F), C67A(H67D,H67E,H67F)
7.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C54(H54), C52(H52), C50(H50), C29(H29), C51(H51), C62(H62), C7(H7),
 C9(H9), C16(H16), C57(H57), C55(H55), C14(H14), C64(H64), C32(H32), C30(H30),
 C43(H43), C44(H44), C36(H36), C31(H31), C45(H45), C46(H46), C37(H37), C38(H38),
  C39(H39)
7.c Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C72(H72A,H72B,H72C), C71(H71A,
 H71B,H71C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C70(H70A,H70B,H70C),
 C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.14543(13) 0.66288(10) 0.55232(8) 0.0866(5) Uani 1 1 d . . . . .
N2 N 0.2453(3) 0.2641(3) 0.6546(2) 0.0742(12) Uani 1 1 d . . . . .
N1 N 0.1447(3) 0.4810(3) 0.4695(2) 0.0670(11) Uani 1 1 d . . . . .
C3 C 0.1708(4) 0.4656(4) 0.5382(3) 0.0649(13) Uani 1 1 d . . . . .
C4 C 0.1759(4) 0.5409(4) 0.5802(3) 0.0672(14) Uani 1 1 d . . . . .
C28 C 0.3745(4) 0.4380(4) 0.7415(3) 0.0743(15) Uani 1 1 d . . . . .
C23 C 0.2238(4) 0.3562(4) 0.6305(3) 0.0681(14) Uani 1 1 d . . . . .
C48 C 0.1631(4) 0.4682(4) 0.8171(3) 0.0661(13) Uani 1 1 d . . . . .
C53 C 0.2310(4) 0.4287(4) 0.6747(3) 0.0676(14) Uani 1 1 d . . . . .
C22 C 0.1960(3) 0.3701(3) 0.5610(3) 0.0647(13) Uani 1 1 d . . . . .
C47 C 0.1664(4) 0.5406(4) 0.8631(3) 0.0714(15) Uani 1 1 d . . . . .
C12 C 0.1461(4) 0.4092(4) 0.4208(3) 0.0686(14) Uani 1 1 d . . . . .
C1 C 0.1245(4) 0.5673(4) 0.4340(3) 0.0677(14) Uani 1 1 d . . . . .
C25 C 0.2837(4) 0.2380(4) 0.7179(3) 0.0705(14) Uani 1 1 d . . . . .
C49 C 0.0593(4) 0.4479(4) 0.8308(3) 0.0718(14) Uani 1 1 d . . . . .
H49 H 0.056426 0.398095 0.799567 0.086 Uiso 1 1 calc R U . . .
C11 C 0.1239(4) 0.4510(4) 0.3537(3) 0.0711(15) Uani 1 1 d . . . . .
C54 C 0.2068(4) 0.5209(4) 0.6476(3) 0.0720(14) Uani 1 1 d . . . . .
H54 H 0.211497 0.572365 0.676129 0.086 Uiso 1 1 calc R U . . .
C52 C 0.0663(4) 0.5922(4) 0.9212(3) 0.0792(15) Uani 1 1 d . . . . .
H52 H 0.068236 0.642169 0.952713 0.095 Uiso 1 1 calc R U . . .
C13 C 0.1693(4) 0.3123(4) 0.4354(3) 0.0717(14) Uani 1 1 d . . . . .
C26 C 0.2960(4) 0.3011(4) 0.7661(3) 0.0710(14) Uani 1 1 d . . . . .
C27 C 0.2658(4) 0.4100(3) 0.7503(2) 0.0670(13) Uani 1 1 d . . . . .
C58 C 0.3165(4) 0.1366(4) 0.7199(3) 0.0747(15) Uani 1 1 d . . . . .
C60 C 0.2558(4) 0.1821(4) 0.6133(3) 0.0744(15) Uani 1 1 d . . . . .
C6 C 0.1218(4) 0.6543(4) 0.4620(3) 0.0745(15) Uani 1 1 d . . . . .
C50 C -0.0381(4) 0.4984(5) 0.8883(3) 0.0827(17) Uani 1 1 d . . . . .
H50 H -0.107130 0.483049 0.896845 0.099 Uiso 1 1 calc R U . . .
C29 C 0.4740(4) 0.3878(4) 0.6828(3) 0.0808(16) Uani 1 1 d . . . . .
H29 H 0.470995 0.340648 0.649081 0.097 Uiso 1 1 calc R U . . .
C61 C 0.2358(4) 0.1817(4) 0.5423(3) 0.0751(15) Uani 1 1 d . . . . .
C33 C 0.3789(4) 0.5069(4) 0.7905(3) 0.0769(15) Uani 1 1 d . . . . .
C10 C 0.1105(3) 0.5534(4) 0.3624(3) 0.0682(14) Uani 1 1 d . . . . .
C59 C 0.2984(4) 0.1007(4) 0.6516(3) 0.0765(15) Uani 1 1 d . . . . .
C51 C -0.0353(4) 0.5716(5) 0.9336(3) 0.0836(17) Uani 1 1 d . . . . .
H51 H -0.102718 0.607583 0.972885 0.100 Uiso 1 1 calc R U . . .
C62 C 0.2630(4) 0.0890(4) 0.5094(3) 0.0767(15) Uani 1 1 d . . . . .
H62 H 0.252437 0.082834 0.460638 0.092 Uiso 1 1 calc R U . . .
C7 C 0.1051(4) 0.7322(4) 0.4157(3) 0.0749(15) Uani 1 1 d . . . . .
H7 H 0.102792 0.793478 0.433906 0.090 Uiso 1 1 calc R U . . .
C9 C 0.0936(4) 0.6330(4) 0.3170(3) 0.0741(16) Uani 1 1 d . . . . .
H9 H 0.083489 0.625304 0.268293 0.089 Uiso 1 1 calc R U . . .
C8 C 0.0915(4) 0.7222(4) 0.3424(3) 0.0783(16) Uani 1 1 d . . . . .
C16 C 0.1251(4) 0.3888(4) 0.2975(3) 0.0795(16) Uani 1 1 d . . . . .
H16 H 0.111023 0.413281 0.251399 0.095 Uiso 1 1 calc R U . . .
C57 C 0.3620(4) 0.0978(4) 0.7786(3) 0.0805(16) Uani 1 1 d . . . . .
H57 H 0.383843 0.029840 0.783048 0.097 Uiso 1 1 calc R U . . .
C15 C 0.1468(4) 0.2902(4) 0.3080(3) 0.0778(15) Uani 1 1 d . . . . .
C55 C 0.3416(4) 0.2581(4) 0.8235(3) 0.0794(16) Uani 1 1 d . . . . .
H55 H 0.350252 0.298750 0.859685 0.095 Uiso 1 1 calc R U . . .
C14 C 0.1672(4) 0.2546(4) 0.3759(3) 0.0810(16) Uani 1 1 d . . . . .
H14 H 0.180451 0.187421 0.382111 0.097 Uiso 1 1 calc R U . . .
C64 C 0.3229(4) 0.0113(4) 0.6154(3) 0.0835(17) Uani 1 1 d . . . . .
H64 H 0.352025 -0.045823 0.638955 0.100 Uiso 1 1 calc R U . . .
C34 C 0.2764(4) 0.5663(4) 0.8564(3) 0.0752(15) Uani 1 1 d . . . . .
C76 C 0.0859(4) 0.8076(4) 0.2901(3) 0.0851(17) Uani 1 1 d . . . . .
C56 C 0.3754(4) 0.1580(4) 0.8308(3) 0.0797(16) Uani 1 1 d . . . . .
C63 C 0.3049(4) 0.0045(4) 0.5435(3) 0.0794(15) Uani 1 1 d D . . . .
C77 C 0.2104(4) 0.8081(4) 0.2522(3) 0.098(2) Uani 1 1 d . . . . .
H77A H 0.242045 0.820545 0.292148 0.148 Uiso 1 1 calc R U . . .
H77B H 0.210580 0.859069 0.216108 0.148 Uiso 1 1 calc R U . . .
H77C H 0.257528 0.745146 0.224369 0.148 Uiso 1 1 calc R U . . .
C32 C 0.4851(4) 0.5233(5) 0.7797(3) 0.0908(17) Uani 1 1 d . . . . .
H32 H 0.489463 0.569887 0.813185 0.109 Uiso 1 1 calc R U . . .
C30 C 0.5766(4) 0.4056(5) 0.6730(4) 0.0946(19) Uani 1 1 d . . . . .
H30 H 0.643237 0.370990 0.632571 0.114 Uiso 1 1 calc R U . . .
C35 C 0.2564(4) 0.6754(5) 0.8473(4) 0.0908(18) Uani 1 1 d . . . . .
C43 C 0.3324(4) 0.4723(5) 0.9713(3) 0.0909(18) Uani 1 1 d . . . . .
H43 H 0.337405 0.411468 0.950444 0.109 Uiso 1 1 calc R U . . .
C65 C 0.3351(5) -0.0948(4) 0.5029(4) 0.0901(16) Uani 1 1 d D U . . .
C69 C 0.4300(5) 0.1142(4) 0.8929(3) 0.0883(18) Uani 1 1 d . . . . .
C41 C 0.2954(5) 0.6454(6) 0.9642(4) 0.0963(19) Uani 1 1 d . . . . .
C44 C 0.3538(5) 0.4798(7) 1.0417(4) 0.107(2) Uani 1 1 d . . . . .
H44 H 0.373703 0.423561 1.068529 0.129 Uiso 1 1 calc R U . . .
C36 C 0.2332(4) 0.7280(5) 0.7864(4) 0.0963(19) Uani 1 1 d . . . . .
H36 H 0.228607 0.697226 0.742730 0.116 Uiso 1 1 calc R U . . .
C31 C 0.5824(5) 0.4731(6) 0.7215(4) 0.103(2) Uani 1 1 d . . . . .
H31 H 0.653054 0.485055 0.714961 0.123 Uiso 1 1 calc R U . . .
C79 C 0.0131(5) 0.9045(4) 0.3367(3) 0.104(2) Uani 1 1 d . . . . .
H79A H -0.063349 0.901341 0.365403 0.155 Uiso 1 1 calc R U . . .
H79B H 0.005413 0.956460 0.301541 0.155 Uiso 1 1 calc R U . . .
H79C H 0.050568 0.917685 0.372818 0.155 Uiso 1 1 calc R U . . .
C42 C 0.3038(4) 0.5554(5) 0.9328(3) 0.0849(17) Uani 1 1 d . . . . .
C45 C 0.3461(5) 0.5683(8) 1.0720(4) 0.119(3) Uani 1 1 d . . . . .
H45 H 0.361143 0.572108 1.119514 0.143 Uiso 1 1 calc R U . . .
C17 C 0.1460(5) 0.2230(4) 0.2449(3) 0.0956(19) Uani 1 1 d . . . . .
C78 C 0.0342(5) 0.7957(4) 0.2266(3) 0.105(2) Uani 1 1 d . . . . .
H78A H 0.084470 0.737808 0.192621 0.158 Uiso 1 1 calc R U . . .
H78B H 0.027342 0.852812 0.196541 0.158 Uiso 1 1 calc R U . . .
H78C H -0.042003 0.789029 0.250092 0.158 Uiso 1 1 calc R U . . .
B1 B 0.1978(5) 0.2843(4) 0.5110(3) 0.0713(17) Uani 1 1 d . . . . .
C40 C 0.2668(5) 0.7188(6) 0.9106(4) 0.104(2) Uani 1 1 d . . . . .
C18 C 0.0295(6) 0.2549(5) 0.2319(4) 0.122(2) Uani 1 1 d . . . . .
H18A H 0.008539 0.323687 0.222229 0.184 Uiso 1 1 calc R U . . .
H18B H -0.028301 0.244831 0.277681 0.184 Uiso 1 1 calc R U . . .
H18C H 0.032763 0.216746 0.187268 0.184 Uiso 1 1 calc R U . . .
C46 C 0.3168(5) 0.6519(6) 1.0341(4) 0.113(2) Uani 1 1 d . . . . .
H46 H 0.311305 0.712586 1.055597 0.135 Uiso 1 1 calc R U . . .
C37 C 0.2166(6) 0.8276(6) 0.7909(5) 0.117(2) Uani 1 1 d . . . . .
H37 H 0.198941 0.865780 0.750546 0.141 Uiso 1 1 calc R U . . .
C38 C 0.2261(6) 0.8698(6) 0.8544(6) 0.128(3) Uani 1 1 d . . . . .
H38 H 0.214872 0.937413 0.856741 0.154 Uiso 1 1 calc R U . . .
C39 C 0.2511(6) 0.8181(7) 0.9144(5) 0.129(3) Uani 1 1 d . . . . .
H39 H 0.257605 0.848965 0.957324 0.155 Uiso 1 1 calc R U . . .
C20 C 0.2375(6) 0.2306(5) 0.1680(4) 0.131(3) Uani 1 1 d . . . . .
H20A H 0.234902 0.190836 0.126429 0.197 Uiso 1 1 calc R U . . .
H20B H 0.314299 0.207416 0.174191 0.197 Uiso 1 1 calc R U . . .
H20C H 0.220653 0.298233 0.155054 0.197 Uiso 1 1 calc R U . . .
C19 C 0.1803(7) 0.1172(5) 0.2624(4) 0.144(3) Uani 1 1 d . . . . .
H19A H 0.118052 0.106173 0.304529 0.215 Uiso 1 1 calc R U . . .
H19B H 0.250316 0.100966 0.277715 0.215 Uiso 1 1 calc R U . . .
H19C H 0.194534 0.076233 0.216402 0.215 Uiso 1 1 calc R U . . .
C66 C 0.4631(7) -0.1514(6) 0.4902(6) 0.114(4) Uani 0.768(13) 1 d D . P A 1
H66A H 0.478030 -0.158203 0.539954 0.171 Uiso 0.768(13) 1 calc R U P A 1
H66B H 0.481688 -0.215731 0.465191 0.171 Uiso 0.768(13) 1 calc R U P A 1
H66C H 0.510934 -0.116241 0.457250 0.171 Uiso 0.768(13) 1 calc R U P A 1
C68 C 0.2655(12) -0.1531(9) 0.5521(9) 0.187(7) Uani 0.768(13) 1 d D U P A 1
H68A H 0.276348 -0.156402 0.603125 0.280 Uiso 0.768(13) 1 calc R U P A 1
H68B H 0.183893 -0.121962 0.557524 0.280 Uiso 0.768(13) 1 calc R U P A 1
H68C H 0.291028 -0.218694 0.527561 0.280 Uiso 0.768(13) 1 calc R U P A 1
C72 C 0.5494(12) 0.1249(12) 0.8710(8) 0.109(4) Uani 0.514(7) 1 d . U P B 1
H72A H 0.588940 0.092945 0.907493 0.164 Uiso 0.514(7) 1 calc R U P B 1
H72B H 0.542520 0.193777 0.872414 0.164 Uiso 0.514(7) 1 calc R U P B 1
H72C H 0.593667 0.094837 0.818841 0.164 Uiso 0.514(7) 1 calc R U P B 1
C67 C 0.3204(17) -0.0879(7) 0.4228(8) 0.186(8) Uani 0.768(13) 1 d D U P A 1
H67A H 0.340716 -0.153235 0.398964 0.280 Uiso 0.768(13) 1 calc R U P A 1
H67B H 0.240226 -0.052036 0.427088 0.280 Uiso 0.768(13) 1 calc R U P A 1
H67C H 0.370789 -0.054113 0.390792 0.280 Uiso 0.768(13) 1 calc R U P A 1
C71 C 0.4484(13) 0.0006(10) 0.8962(8) 0.116(4) Uani 0.514(7) 1 d . U P B 1
H71A H 0.498018 -0.032862 0.845990 0.174 Uiso 0.514(7) 1 calc R U P B 1
H71B H 0.373835 -0.010372 0.908643 0.174 Uiso 0.514(7) 1 calc R U P B 1
H71C H 0.484729 -0.024588 0.935848 0.174 Uiso 0.514(7) 1 calc R U P B 1
C73 C 0.3517(14) 0.1607(11) 0.9676(7) 0.122(4) Uani 0.514(7) 1 d . U P B 1
H73A H 0.386855 0.136022 1.007932 0.183 Uiso 0.514(7) 1 calc R U P B 1
H73B H 0.279374 0.146315 0.977784 0.183 Uiso 0.514(7) 1 calc R U P B 1
H73C H 0.336434 0.230875 0.967263 0.183 Uiso 0.514(7) 1 calc R U P B 1
C75 C 0.3538(13) 0.0619(12) 0.9472(8) 0.112(4) Uani 0.486(7) 1 d . U P B 2
H75A H 0.342622 0.013123 0.917030 0.167 Uiso 0.486(7) 1 calc R U P B 2
H75B H 0.279077 0.109067 0.974221 0.167 Uiso 0.486(7) 1 calc R U P B 2
H75C H 0.391253 0.030308 0.984782 0.167 Uiso 0.486(7) 1 calc R U P B 2
C70 C 0.5485(13) 0.0533(12) 0.8581(9) 0.115(4) Uani 0.486(7) 1 d . U P B 2
H70A H 0.584873 0.032913 0.898534 0.172 Uiso 0.486(7) 1 calc R U P B 2
H70B H 0.590708 0.089857 0.822013 0.172 Uiso 0.486(7) 1 calc R U P B 2
H70C H 0.549766 -0.003994 0.830418 0.172 Uiso 0.486(7) 1 calc R U P B 2
C74 C 0.4315(14) 0.1966(10) 0.9519(8) 0.109(4) Uani 0.486(7) 1 d . U P B 2
H74A H 0.456770 0.165335 0.994492 0.164 Uiso 0.486(7) 1 calc R U P B 2
H74B H 0.353935 0.243072 0.972355 0.164 Uiso 0.486(7) 1 calc R U P B 2
H74C H 0.484538 0.230666 0.924026 0.164 Uiso 0.486(7) 1 calc R U P B 2
C66A C 0.389(3) -0.1774(16) 0.5485(17) 0.123(11) Uani 0.232(13) 1 d D U P A 2
H66D H 0.336736 -0.171121 0.601268 0.184 Uiso 0.232(13) 1 calc R U P A 2
H66E H 0.400370 -0.240020 0.523329 0.184 Uiso 0.232(13) 1 calc R U P A 2
H66F H 0.462720 -0.173445 0.549855 0.184 Uiso 0.232(13) 1 calc R U P A 2
C68A C 0.2204(19) -0.107(2) 0.505(3) 0.143(16) Uani 0.232(13) 1 d D . P A 2
H68D H 0.172694 -0.102934 0.558965 0.215 Uiso 0.232(13) 1 calc R U P A 2
H68E H 0.180686 -0.055117 0.478366 0.215 Uiso 0.232(13) 1 calc R U P A 2
H68F H 0.234297 -0.169807 0.479917 0.215 Uiso 0.232(13) 1 calc R U P A 2
C67A C 0.410(3) -0.100(2) 0.4215(12) 0.131(12) Uani 0.232(13) 1 d D U P A 2
H67D H 0.373461 -0.046711 0.394815 0.196 Uiso 0.232(13) 1 calc R U P A 2
H67E H 0.484829 -0.095426 0.421470 0.196 Uiso 0.232(13) 1 calc R U P A 2
H67F H 0.422480 -0.162002 0.394944 0.196 Uiso 0.232(13) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.792(5) . ?
S1 C6 1.778(6) . ?
N2 C23 1.372(6) . ?
N2 C25 1.389(6) . ?
N2 C60 1.377(7) . ?
N1 C3 1.387(6) . ?
N1 C12 1.382(6) . ?
N1 C1 1.388(5) . ?
C3 C4 1.385(7) . ?
C3 C22 1.409(6) . ?
C4 C54 1.399(6) . ?
C28 C27 1.538(7) . ?
C28 C29 1.398(7) . ?
C28 C33 1.385(7) . ?
C23 C53 1.387(7) . ?
C23 C22 1.411(6) . ?
C48 C47 1.384(7) . ?
C48 C49 1.405(6) . ?
C48 C27 1.528(6) . ?
C53 C54 1.396(6) . ?
C53 C27 1.567(6) . ?
C22 B1 1.557(8) . ?
C47 C52 1.402(7) . ?
C47 C34 1.544(7) . ?
C12 C11 1.419(6) . ?
C12 C13 1.386(7) . ?
C1 C6 1.366(7) . ?
C1 C10 1.399(7) . ?
C25 C26 1.365(7) . ?
C25 C58 1.407(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(7) . ?
C11 C10 1.454(7) . ?
C11 C16 1.380(7) . ?
C54 H54 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.383(7) . ?
C13 C14 1.402(7) . ?
C13 B1 1.544(7) . ?
C26 C27 1.553(7) . ?
C26 C55 1.393(6) . ?
C58 C59 1.471(8) . ?
C58 C57 1.396(6) . ?
C60 C61 1.396(7) . ?
C60 C59 1.407(6) . ?
C6 C7 1.399(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(8) . ?
C61 C62 1.388(7) . ?
C61 B1 1.571(7) . ?
C33 C34 1.524(7) . ?
C33 C32 1.416(7) . ?
C10 C9 1.409(6) . ?
C59 C64 1.376(7) . ?
C51 H51 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.395(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.417(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(7) . ?
C8 C76 1.546(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.397(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.394(8) . ?
C15 C14 1.398(7) . ?
C15 C17 1.534(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(7) . ?
C14 H14 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.411(7) . ?
C34 C35 1.542(8) . ?
C34 C42 1.530(7) . ?
C76 C77 1.544(7) . ?
C76 C79 1.533(8) . ?
C76 C78 1.536(8) . ?
C56 C69 1.532(7) . ?
C63 C65 1.523(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.378(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(8) . ?
C35 C36 1.388(8) . ?
C35 C40 1.392(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.405(8) . ?
C43 C42 1.389(8) . ?
C65 C66 1.542(9) . ?
C65 C68 1.511(11) . ?
C65 C67 1.528(11) . ?
C65 C66A 1.547(16) . ?
C65 C68A 1.527(17) . ?
C65 C67A 1.499(17) . ?
C69 C72 1.524(15) . ?
C69 C71 1.601(14) . ?
C69 C73 1.458(15) . ?
C69 C75 1.538(14) . ?
C69 C70 1.456(16) . ?
C69 C74 1.641(16) . ?
C41 C42 1.405(8) . ?
C41 C40 1.467(9) . ?
C41 C46 1.395(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(9) . ?
C31 H31 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.390(10) . ?
C17 C18 1.515(8) . ?
C17 C20 1.565(8) . ?
C17 C19 1.519(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C40 C39 1.398(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C46 H46 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.380(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(11) . ?
C39 H39 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 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
C6 S1 C4 103.6(3) . . ?
C23 N2 C25 122.9(5) . . ?
C23 N2 C60 126.3(4) . . ?
C60 N2 C25 109.6(4) . . ?
C3 N1 C1 126.8(5) . . ?
C12 N1 C3 124.8(4) . . ?
C12 N1 C1 108.1(4) . . ?
N1 C3 C22 117.2(5) . . ?
C4 C3 N1 120.7(4) . . ?
C4 C3 C22 122.1(4) . . ?
C3 C4 S1 123.2(4) . . ?
C3 C4 C54 118.5(4) . . ?
C54 C4 S1 118.3(5) . . ?
C29 C28 C27 117.3(6) . . ?
C33 C28 C27 123.2(4) . . ?
C33 C28 C29 119.5(5) . . ?
N2 C23 C53 118.9(4) . . ?
N2 C23 C22 116.7(5) . . ?
C53 C23 C22 124.4(4) . . ?
C47 C48 C49 118.7(5) . . ?
C47 C48 C27 123.6(4) . . ?
C49 C48 C27 117.6(5) . . ?
C23 C53 C54 116.2(4) . . ?
C23 C53 C27 123.1(4) . . ?
C54 C53 C27 120.7(5) . . ?
C3 C22 C23 116.0(5) . . ?
C3 C22 B1 122.0(4) . . ?
C23 C22 B1 121.9(4) . . ?
C48 C47 C52 119.3(5) . . ?
C48 C47 C34 123.7(4) . . ?
C52 C47 C34 117.0(5) . . ?
N1 C12 C11 108.7(5) . . ?
N1 C12 C13 124.6(4) . . ?
C13 C12 C11 126.7(6) . . ?
N1 C1 C10 110.6(5) . . ?
C6 C1 N1 126.1(5) . . ?
C6 C1 C10 123.2(4) . . ?
N2 C25 C58 109.2(5) . . ?
C26 C25 N2 124.4(5) . . ?
C26 C25 C58 126.1(4) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.5(6) . . ?
C50 C49 H49 119.3 . . ?
C12 C11 C10 107.1(5) . . ?
C16 C11 C12 116.6(5) . . ?
C16 C11 C10 136.2(4) . . ?
C4 C54 H54 118.6 . . ?
C53 C54 C4 122.7(5) . . ?
C53 C54 H54 118.6 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.2(6) . . ?
C51 C52 H52 119.4 . . ?
C12 C13 C14 112.9(4) . . ?
C12 C13 B1 116.5(5) . . ?
C14 C13 B1 130.5(5) . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 C55 114.6(5) . . ?
C55 C26 C27 126.5(6) . . ?
C28 C27 C53 109.5(3) . . ?
C28 C27 C26 106.5(4) . . ?
C48 C27 C28 112.8(5) . . ?
C48 C27 C53 107.7(3) . . ?
C48 C27 C26 108.8(3) . . ?
C26 C27 C53 111.5(4) . . ?
C25 C58 C59 105.5(4) . . ?
C57 C58 C25 116.6(6) . . ?
C57 C58 C59 137.8(5) . . ?
N2 C60 C61 124.5(4) . . ?
N2 C60 C59 108.6(5) . . ?
C61 C60 C59 126.7(6) . . ?
C1 C6 S1 119.4(3) . . ?
C1 C6 C7 117.5(5) . . ?
C7 C6 S1 123.0(5) . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(5) . . ?
C51 C50 H50 120.1 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C60 C61 B1 114.9(5) . . ?
C62 C61 C60 113.0(4) . . ?
C62 C61 B1 131.8(5) . . ?
C28 C33 C34 124.3(5) . . ?
C28 C33 C32 118.5(5) . . ?
C32 C33 C34 117.2(6) . . ?
C1 C10 C11 105.4(4) . . ?
C1 C10 C9 118.2(5) . . ?
C9 C10 C11 136.3(5) . . ?
C60 C59 C58 107.1(5) . . ?
C64 C59 C58 135.8(4) . . ?
C64 C59 C60 116.8(5) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 C52 119.5(5) . . ?
C50 C51 H51 120.3 . . ?
C61 C62 H62 118.0 . . ?
C61 C62 C63 124.0(5) . . ?
C63 C62 H62 118.0 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(5) . . ?
C8 C7 H7 119.1 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
C7 C8 C76 119.6(6) . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 C76 121.7(5) . . ?
C11 C16 H16 119.8 . . ?
C11 C16 C15 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C58 C57 H57 119.8 . . ?
C56 C57 C58 120.5(5) . . ?
C56 C57 H57 119.8 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 C17 119.2(5) . . ?
C14 C15 C17 121.2(5) . . ?
C26 C55 H55 118.3 . . ?
C26 C55 C56 123.4(6) . . ?
C56 C55 H55 118.3 . . ?
C13 C14 H14 118.1 . . ?
C15 C14 C13 123.8(5) . . ?
C15 C14 H14 118.1 . . ?
C59 C64 H64 119.9 . . ?
C59 C64 C63 120.1(4) . . ?
C63 C64 H64 119.9 . . ?
C33 C34 C47 112.2(5) . . ?
C33 C34 C35 110.2(4) . . ?
C33 C34 C42 111.0(4) . . ?
C35 C34 C47 111.1(4) . . ?
C42 C34 C47 110.7(4) . . ?
C42 C34 C35 101.2(5) . . ?
C77 C76 C8 107.2(4) . . ?
C79 C76 C8 111.4(4) . . ?
C79 C76 C77 109.6(5) . . ?
C79 C76 C78 108.2(4) . . ?
C78 C76 C8 111.4(5) . . ?
C78 C76 C77 108.9(5) . . ?
C57 C56 C55 118.8(5) . . ?
C57 C56 C69 120.0(5) . . ?
C55 C56 C69 121.2(6) . . ?
C62 C63 C64 119.3(5) . . ?
C62 C63 C65 120.9(5) . . ?
C64 C63 C65 119.8(4) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.3(6) . . ?
C31 C32 H32 119.3 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C36 C35 C34 128.2(7) . . ?
C36 C35 C40 121.5(7) . . ?
C40 C35 C34 110.2(6) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.9(7) . . ?
C63 C65 C66 109.8(5) . . ?
C63 C65 C68 110.5(6) . . ?
C63 C65 C68A 105.6(13) . . ?
C68 C65 C66 107.4(8) . . ?
C67 C65 C63 112.4(5) . . ?
C67 C65 C66 105.6(8) . . ?
C67 C65 C68 111.0(9) . . ?
C66A C65 C63 111.7(12) . . ?
C66A C65 C68A 105.2(16) . . ?
C67A C65 C63 110.8(13) . . ?
C67A C65 C66A 112.2(17) . . ?
C67A C65 C68A 110.9(18) . . ?
C56 C69 C71 112.2(6) . . ?
C56 C69 C75 109.5(6) . . ?
C56 C69 C74 112.9(6) . . ?
C72 C69 C56 107.5(6) . . ?
C72 C69 C71 106.2(8) . . ?
C73 C69 C56 108.2(6) . . ?
C73 C69 C72 115.7(10) . . ?
C73 C69 C71 107.1(8) . . ?
C75 C69 C74 102.4(9) . . ?
C70 C69 C56 110.8(7) . . ?
C70 C69 C75 113.8(9) . . ?
C70 C69 C74 107.3(10) . . ?
C42 C41 C40 108.3(6) . . ?
C46 C41 C42 120.1(7) . . ?
C46 C41 C40 131.5(8) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(7) . . ?
C45 C44 H44 119.8 . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(7) . . ?
C37 C36 H36 120.8 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.5(6) . . ?
C30 C31 H31 120.2 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C43 C42 C34 128.9(7) . . ?
C43 C42 C41 120.4(6) . . ?
C41 C42 C34 110.7(5) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.1(8) . . ?
C46 C45 H45 119.5 . . ?
C15 C17 C20 108.6(6) . . ?
C18 C17 C15 110.2(5) . . ?
C18 C17 C20 107.9(5) . . ?
C18 C17 C19 111.2(6) . . ?
C19 C17 C15 112.5(5) . . ?
C19 C17 C20 106.3(5) . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C22 B1 C61 115.3(5) . . ?
C13 B1 C22 114.8(4) . . ?
C13 B1 C61 129.8(6) . . ?
C35 C40 C41 109.5(7) . . ?
C35 C40 C39 119.8(7) . . ?
C39 C40 C41 130.7(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C41 C46 H46 120.5 . . ?
C45 C46 C41 119.0(8) . . ?
C45 C46 H46 120.5 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.3(7) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.7(8) . . ?
C39 C38 H38 118.6 . . ?
C40 C39 H39 120.9 . . ?
C38 C39 C40 118.2(8) . . ?
C38 C39 H39 120.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C65 C66A H66D 109.5 . . ?
C65 C66A H66E 109.5 . . ?
C65 C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65 C68A H68D 109.5 . . ?
C65 C68A H68E 109.5 . . ?
C65 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C65 C67A H67D 109.5 . . ?
C65 C67A H67E 109.5 . . ?
C65 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 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
S1 C4 C54 C53 179.3(3) . . . . ?
S1 C6 C7 C8 177.2(3) . . . . ?
N2 C23 C53 C54 -179.2(4) . . . . ?
N2 C23 C53 C27 1.6(7) . . . . ?
N2 C23 C22 C3 178.2(4) . . . . ?
N2 C23 C22 B1 -4.2(6) . . . . ?
N2 C25 C26 C27 0.0(7) . . . . ?
N2 C25 C26 C55 -176.7(4) . . . . ?
N2 C25 C58 C59 1.3(5) . . . . ?
N2 C25 C58 C57 177.4(4) . . . . ?
N2 C60 C61 C62 174.2(4) . . . . ?
N2 C60 C61 B1 -0.6(7) . . . . ?
N2 C60 C59 C58 -1.0(5) . . . . ?
N2 C60 C59 C64 -175.2(4) . . . . ?
N1 C3 C4 S1 2.1(6) . . . . ?
N1 C3 C4 C54 -177.7(4) . . . . ?
N1 C3 C22 C23 179.2(4) . . . . ?
N1 C3 C22 B1 1.6(6) . . . . ?
N1 C12 C11 C10 1.1(5) . . . . ?
N1 C12 C11 C16 178.3(4) . . . . ?
N1 C12 C13 C14 -178.9(4) . . . . ?
N1 C12 C13 B1 -1.3(7) . . . . ?
N1 C1 C6 S1 -0.1(6) . . . . ?
N1 C1 C6 C7 177.2(4) . . . . ?
N1 C1 C10 C11 -0.4(5) . . . . ?
N1 C1 C10 C9 -177.7(4) . . . . ?
C3 N1 C12 C11 -175.3(4) . . . . ?
C3 N1 C12 C13 2.8(7) . . . . ?
C3 N1 C1 C6 -3.1(7) . . . . ?
C3 N1 C1 C10 174.9(4) . . . . ?
C3 C4 C54 C53 -0.9(7) . . . . ?
C3 C22 B1 C13 -0.4(6) . . . . ?
C3 C22 B1 C61 175.9(4) . . . . ?
C4 S1 C6 C1 3.0(4) . . . . ?
C4 S1 C6 C7 -174.1(4) . . . . ?
C4 C3 C22 C23 1.6(6) . . . . ?
C4 C3 C22 B1 -176.0(4) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C28 C33 C34 C47 0.5(6) . . . . ?
C28 C33 C34 C35 -123.9(5) . . . . ?
C28 C33 C34 C42 124.9(5) . . . . ?
C28 C33 C32 C31 0.6(8) . . . . ?
C23 N2 C25 C26 5.0(7) . . . . ?
C23 N2 C25 C58 -169.9(4) . . . . ?
C23 N2 C60 C61 -6.1(8) . . . . ?
C23 N2 C60 C59 169.2(4) . . . . ?
C23 C53 C54 C4 0.5(6) . . . . ?
C23 C53 C27 C28 120.4(5) . . . . ?
C23 C53 C27 C48 -116.6(5) . . . . ?
C23 C53 C27 C26 2.7(6) . . . . ?
C23 C22 B1 C13 -177.9(4) . . . . ?
C23 C22 B1 C61 -1.5(6) . . . . ?
C48 C47 C52 C51 0.4(7) . . . . ?
C48 C47 C34 C33 3.3(6) . . . . ?
C48 C47 C34 C35 127.1(5) . . . . ?
C48 C47 C34 C42 -121.3(5) . . . . ?
C48 C49 C50 C51 0.6(7) . . . . ?
C53 C23 C22 C3 -2.1(6) . . . . ?
C53 C23 C22 B1 175.5(4) . . . . ?
C22 C3 C4 S1 179.6(3) . . . . ?
C22 C3 C4 C54 -0.2(7) . . . . ?
C22 C23 C53 C54 1.1(7) . . . . ?
C22 C23 C53 C27 -178.1(4) . . . . ?
C47 C48 C49 C50 0.3(6) . . . . ?
C47 C48 C27 C28 2.1(6) . . . . ?
C47 C48 C27 C53 -118.9(5) . . . . ?
C47 C48 C27 C26 120.1(5) . . . . ?
C47 C52 C51 C50 0.5(7) . . . . ?
C47 C34 C35 C36 -65.6(7) . . . . ?
C47 C34 C35 C40 115.5(5) . . . . ?
C47 C34 C42 C43 63.8(7) . . . . ?
C47 C34 C42 C41 -115.4(5) . . . . ?
C12 N1 C3 C4 174.9(4) . . . . ?
C12 N1 C3 C22 -2.7(6) . . . . ?
C12 N1 C1 C6 -177.0(4) . . . . ?
C12 N1 C1 C10 1.1(5) . . . . ?
C12 C11 C10 C1 -0.4(5) . . . . ?
C12 C11 C10 C9 176.1(5) . . . . ?
C12 C11 C16 C15 0.3(7) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C12 C13 B1 C22 0.2(6) . . . . ?
C12 C13 B1 C61 -175.4(5) . . . . ?
C1 N1 C3 C4 2.0(6) . . . . ?
C1 N1 C3 C22 -175.6(4) . . . . ?
C1 N1 C12 C11 -1.3(5) . . . . ?
C1 N1 C12 C13 176.8(4) . . . . ?
C1 C6 C7 C8 0.0(7) . . . . ?
C1 C10 C9 C8 0.3(6) . . . . ?
C25 N2 C23 C53 -5.7(6) . . . . ?
C25 N2 C23 C22 174.1(4) . . . . ?
C25 N2 C60 C61 -173.4(4) . . . . ?
C25 N2 C60 C59 1.9(5) . . . . ?
C25 C26 C27 C28 -122.9(5) . . . . ?
C25 C26 C27 C48 115.2(5) . . . . ?
C25 C26 C27 C53 -3.4(6) . . . . ?
C25 C26 C55 C56 1.7(7) . . . . ?
C25 C58 C59 C60 -0.2(5) . . . . ?
C25 C58 C59 C64 172.3(6) . . . . ?
C25 C58 C57 C56 -1.4(7) . . . . ?
C49 C48 C47 C52 -0.7(6) . . . . ?
C49 C48 C47 C34 176.9(4) . . . . ?
C49 C48 C27 C28 -179.5(4) . . . . ?
C49 C48 C27 C53 59.5(5) . . . . ?
C49 C48 C27 C26 -61.5(5) . . . . ?
C49 C50 C51 C52 -1.0(7) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C11 C12 C13 B1 176.4(4) . . . . ?
C11 C10 C9 C8 -175.9(5) . . . . ?
C11 C16 C15 C14 0.1(7) . . . . ?
C11 C16 C15 C17 179.2(5) . . . . ?
C54 C53 C27 C28 -58.7(5) . . . . ?
C54 C53 C27 C48 64.3(5) . . . . ?
C54 C53 C27 C26 -176.4(4) . . . . ?
C52 C47 C34 C33 -179.0(4) . . . . ?
C52 C47 C34 C35 -55.2(6) . . . . ?
C52 C47 C34 C42 56.4(6) . . . . ?
C13 C12 C11 C10 -177.0(4) . . . . ?
C13 C12 C11 C16 0.3(7) . . . . ?
C26 C25 C58 C59 -173.5(5) . . . . ?
C26 C25 C58 C57 2.6(7) . . . . ?
C26 C55 C56 C57 -0.7(7) . . . . ?
C26 C55 C56 C69 177.3(5) . . . . ?
C27 C28 C29 C30 -177.2(4) . . . . ?
C27 C28 C33 C34 -2.9(7) . . . . ?
C27 C28 C33 C32 176.6(4) . . . . ?
C27 C48 C47 C52 177.7(4) . . . . ?
C27 C48 C47 C34 -4.6(7) . . . . ?
C27 C48 C49 C50 -178.3(4) . . . . ?
C27 C53 C54 C4 179.7(4) . . . . ?
C27 C26 C55 C56 -174.7(4) . . . . ?
C58 C25 C26 C27 174.0(4) . . . . ?
C58 C25 C26 C55 -2.7(7) . . . . ?
C58 C59 C64 C63 -172.1(5) . . . . ?
C58 C57 C56 C55 0.6(7) . . . . ?
C58 C57 C56 C69 -177.5(4) . . . . ?
C60 N2 C23 C53 -171.4(4) . . . . ?
C60 N2 C23 C22 8.3(7) . . . . ?
C60 N2 C25 C26 172.9(5) . . . . ?
C60 N2 C25 C58 -2.0(5) . . . . ?
C60 C61 C62 C63 0.7(7) . . . . ?
C60 C61 B1 C22 3.9(6) . . . . ?
C60 C61 B1 C13 179.5(5) . . . . ?
C60 C59 C64 C63 -0.1(7) . . . . ?
C6 S1 C4 C3 -4.1(4) . . . . ?
C6 S1 C4 C54 175.6(3) . . . . ?
C6 C1 C10 C11 177.7(4) . . . . ?
C6 C1 C10 C9 0.5(6) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C6 C7 C8 C76 -173.7(4) . . . . ?
C29 C28 C27 C48 178.9(4) . . . . ?
C29 C28 C27 C53 -61.1(5) . . . . ?
C29 C28 C27 C26 59.6(5) . . . . ?
C29 C28 C33 C34 179.9(4) . . . . ?
C29 C28 C33 C32 -0.6(7) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C61 C60 C59 C58 174.1(5) . . . . ?
C61 C60 C59 C64 0.0(8) . . . . ?
C61 C62 C63 C64 -0.8(8) . . . . ?
C61 C62 C63 C65 -178.8(5) . . . . ?
C33 C28 C27 C48 1.7(6) . . . . ?
C33 C28 C27 C53 121.6(5) . . . . ?
C33 C28 C27 C26 -117.7(5) . . . . ?
C33 C28 C29 C30 0.1(7) . . . . ?
C33 C34 C35 C36 59.4(7) . . . . ?
C33 C34 C35 C40 -119.5(5) . . . . ?
C33 C34 C42 C43 -61.5(7) . . . . ?
C33 C34 C42 C41 119.3(5) . . . . ?
C33 C32 C31 C30 -0.1(9) . . . . ?
C10 C1 C6 S1 -177.9(3) . . . . ?
C10 C1 C6 C7 -0.6(7) . . . . ?
C10 C11 C16 C15 176.5(5) . . . . ?
C10 C9 C8 C7 -0.9(7) . . . . ?
C10 C9 C8 C76 173.5(4) . . . . ?
C59 C58 C57 C56 173.0(5) . . . . ?
C59 C60 C61 C62 -0.2(7) . . . . ?
C59 C60 C61 B1 -175.0(5) . . . . ?
C59 C64 C63 C62 0.5(7) . . . . ?
C59 C64 C63 C65 178.5(5) . . . . ?
C62 C61 B1 C22 -169.7(5) . . . . ?
C62 C61 B1 C13 5.9(9) . . . . ?
C62 C63 C65 C66 120.4(6) . . . . ?
C62 C63 C65 C68 -121.4(10) . . . . ?
C62 C63 C65 C67 3.2(11) . . . . ?
C62 C63 C65 C66A 175.5(16) . . . . ?
C62 C63 C65 C68A -70.6(18) . . . . ?
C62 C63 C65 C67A 49.6(19) . . . . ?
C7 C8 C76 C77 78.7(6) . . . . ?
C7 C8 C76 C79 -41.2(6) . . . . ?
C7 C8 C76 C78 -162.2(5) . . . . ?
C9 C8 C76 C77 -95.6(6) . . . . ?
C9 C8 C76 C79 144.5(5) . . . . ?
C9 C8 C76 C78 23.5(6) . . . . ?
C16 C11 C10 C1 -176.9(5) . . . . ?
C16 C11 C10 C9 -0.4(9) . . . . ?
C16 C15 C14 C13 -1.1(8) . . . . ?
C16 C15 C17 C18 -59.8(7) . . . . ?
C16 C15 C17 C20 58.2(6) . . . . ?
C16 C15 C17 C19 175.5(5) . . . . ?
C57 C58 C59 C60 -175.0(6) . . . . ?
C57 C58 C59 C64 -2.5(10) . . . . ?
C57 C56 C69 C72 108.1(9) . . . . ?
C57 C56 C69 C71 -8.4(9) . . . . ?
C57 C56 C69 C73 -126.3(9) . . . . ?
C57 C56 C69 C75 -63.2(10) . . . . ?
C57 C56 C69 C70 63.2(10) . . . . ?
C57 C56 C69 C74 -176.6(8) . . . . ?
C55 C26 C27 C28 53.4(6) . . . . ?
C55 C26 C27 C48 -68.5(6) . . . . ?
C55 C26 C27 C53 172.8(4) . . . . ?
C55 C56 C69 C72 -69.9(9) . . . . ?
C55 C56 C69 C71 173.6(7) . . . . ?
C55 C56 C69 C73 55.7(10) . . . . ?
C55 C56 C69 C75 118.8(9) . . . . ?
C55 C56 C69 C70 -114.8(10) . . . . ?
C55 C56 C69 C74 5.4(9) . . . . ?
C14 C13 B1 C22 177.3(5) . . . . ?
C14 C13 B1 C61 1.6(9) . . . . ?
C14 C15 C17 C18 119.3(6) . . . . ?
C14 C15 C17 C20 -122.8(5) . . . . ?
C14 C15 C17 C19 -5.4(8) . . . . ?
C64 C63 C65 C66 -57.5(7) . . . . ?
C64 C63 C65 C68 60.7(10) . . . . ?
C64 C63 C65 C67 -174.7(10) . . . . ?
C64 C63 C65 C66A -2.4(16) . . . . ?
C64 C63 C65 C68A 111.5(18) . . . . ?
C64 C63 C65 C67A -128.3(18) . . . . ?
C34 C47 C52 C51 -177.5(4) . . . . ?
C34 C33 C32 C31 -179.9(5) . . . . ?
C34 C35 C36 C37 179.3(5) . . . . ?
C34 C35 C40 C41 1.0(6) . . . . ?
C34 C35 C40 C39 -179.6(5) . . . . ?
C32 C33 C34 C47 -179.0(4) . . . . ?
C32 C33 C34 C35 56.6(6) . . . . ?
C32 C33 C34 C42 -54.6(6) . . . . ?
C35 C34 C42 C43 -178.4(5) . . . . ?
C35 C34 C42 C41 2.4(5) . . . . ?
C35 C36 C37 C38 1.3(9) . . . . ?
C35 C40 C39 C38 -0.3(10) . . . . ?
C43 C44 C45 C46 0.2(10) . . . . ?
C41 C40 C39 C38 179.0(6) . . . . ?
C44 C43 C42 C34 -179.7(5) . . . . ?
C44 C43 C42 C41 -0.6(7) . . . . ?
C44 C45 C46 C41 -0.3(10) . . . . ?
C36 C35 C40 C41 -178.0(5) . . . . ?
C36 C35 C40 C39 1.5(9) . . . . ?
C36 C37 C38 C39 -0.2(11) . . . . ?
C42 C34 C35 C36 176.9(5) . . . . ?
C42 C34 C35 C40 -2.0(5) . . . . ?
C42 C43 C44 C45 0.2(8) . . . . ?
C42 C41 C40 C35 0.6(6) . . . . ?
C42 C41 C40 C39 -178.8(6) . . . . ?
C42 C41 C46 C45 -0.1(9) . . . . ?
C17 C15 C14 C13 179.8(5) . . . . ?
B1 C13 C14 C15 -175.6(5) . . . . ?
B1 C61 C62 C63 174.3(5) . . . . ?
C40 C35 C36 C37 -2.0(8) . . . . ?
C40 C41 C42 C34 -2.0(6) . . . . ?
C40 C41 C42 C43 178.8(5) . . . . ?
C40 C41 C46 C45 -177.8(6) . . . . ?
C46 C41 C42 C34 179.8(5) . . . . ?
C46 C41 C42 C43 0.5(8) . . . . ?
C46 C41 C40 C35 178.6(6) . . . . ?
C46 C41 C40 C39 -0.8(11) . . . . ?
C37 C38 C39 C40 -0.4(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 265.9 60.8 '2 EtOH'
2 0.000 0.000 0.500 55.8 1.3 ?
3 0.500 0.500 0.500 333.2 83.1 '3 EtOH'


_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_dsbn1_0m
_database_code_depnum_ccdc_archive 'CCDC 2464390'
loop_
_audit_author_name
_audit_author_address
'Fengming Xie'
;Soochow University
China
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_audit_creation_date             2025-10-14
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2025.10.02 svn.r20e3d319 for OlexSys, GUI svn.r7233)
;
_chemical_formula_moiety         'C72 H63 B N2, 4[C2H6O]'
_chemical_formula_sum            'C80 H87 B1 N2 O4'
_chemical_formula_weight         1151.418
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.2644(4)
_cell_length_b                   17.5784(5)
_cell_length_c                   26.3039(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.416(1)
_cell_angle_gamma                90
_cell_volume                     6524.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1580 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.6967.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       needle
_exptl_crystal_F_000             2473.344
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50332
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9965
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.93
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                9325
_reflns_number_total             13328
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'Bruker APEX III'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.3187
_refine_diff_density_min         -0.3021
_refine_diff_density_rms         0.0553
_refine_ls_d_res_high            0.7992
_refine_ls_d_res_low             10.5773
_refine_ls_goodness_of_fit_ref   1.0461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    102
_refine_ls_number_parameters     688
_refine_ls_number_reflns         13328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.0461
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.4022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1262
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C14(H14), C28(H28), C35(H35), C22(H22), C15(H15), C52(H52),
 C29(H29), C54(H54), C68(H68), C5(H5), C46(H46), C17(H17), C44(H44), C16(H16),
 C69(H69), C72(H72), C38(H38), C37(H37), C8(H8), C6(H6), C71(H71), C7(H7),
 C75(H75), C70(H70), C73(H73), C74(H74)
2.b Idealised Me refined as rotating group:
 C41(H41a,H41b,H41c), C65(H65a,H65b,H65c), C61(H61a,H61b,H61c), C67(H67a,H67b,
 H67c), C66(H66a,H66b,H66c), C63(H63a,H63b,H63c), C43(H43a,H43b,H43c), C42(H42a,
 H42b,H42c), C56(H56a,H56b,H56c), C62(H62a,H62b,H62c), C58(H58a,H58b,H58c),
 C57(H57a,H57b,H57c)
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 6.1
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Low
   METHOD:         r2SCAN
   BASIS SET:      cc-pVDZ
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-10-14_14-20-49
;
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_refinement_flags_posn
N1 N 0.70602(8) 0.67486(6) 0.44611(4) 0.0214(3) Uani 1.000000 .
N2 N 0.89488(8) 0.47272(6) 0.52980(4) 0.0202(2) Uani 1.000000 .
C13 C 0.60878(9) 0.56881(7) 0.32755(5) 0.0184(3) Uani 1.000000 .
C20 C 0.46894(10) 0.69425(8) 0.37337(5) 0.0228(3) Uani 1.000000 .
H20 H 0.41243(10) 0.66170(8) 0.34974(5) 0.0274(4) Uiso 1.000000 R
C14 C 0.69258(10) 0.60619(8) 0.31953(5) 0.0237(3) Uani 1.000000 .
H14 H 0.73415(10) 0.63698(8) 0.35178(5) 0.0285(4) Uiso 1.000000 R
C27 C 0.66345(9) 0.54788(7) 0.42094(5) 0.0187(3) Uani 1.000000 .
C19 C 0.55494(9) 0.65815(7) 0.39084(5) 0.0200(3) Uani 1.000000 .
C28 C 0.68553(10) 0.47123(8) 0.42758(5) 0.0242(3) Uani 1.000000 .
H28 H 0.64042(10) 0.42904(8) 0.40457(5) 0.0290(4) Uiso 1.000000 R
C35 C 1.04219(10) 0.34223(8) 0.61285(5) 0.0251(3) Uani 1.000000 .
H35 H 1.10226(10) 0.34970(8) 0.64398(5) 0.0301(4) Uiso 1.000000 R
C11 C 0.49010(9) 0.52852(7) 0.38555(5) 0.0197(3) Uani 1.000000 .
C49 C 0.83193(10) 0.72160(7) 0.51166(5) 0.0218(3) Uani 1.000000 .
C59 C 0.80437(9) 0.57640(7) 0.48672(5) 0.0183(3) Uani 1.000000 .
C26 C 0.72518(9) 0.59819(7) 0.45084(5) 0.0185(3) Uani 1.000000 .
C3 C 0.46572(9) 0.48651(7) 0.29112(5) 0.0206(3) Uani 1.000000 .
C32 C 0.95224(9) 0.52464(7) 0.55976(5) 0.0205(3) Uani 1.000000 .
C22 C 0.52352(10) 0.81387(8) 0.41459(5) 0.0248(3) Uani 1.000000 .
H22 H 0.51129(10) 0.87421(8) 0.42308(5) 0.0298(4) Uiso 1.000000 R
C12 C 0.57879(9) 0.57437(7) 0.38100(5) 0.0184(3) Uani 1.000000 .
C4 C 0.47662(10) 0.40177(8) 0.27918(5) 0.0217(3) Uani 1.000000 .
C18 C 0.55647(9) 0.52994(7) 0.28689(5) 0.0206(3) Uani 1.000000 .
C53 C 0.81561(10) 0.85912(8) 0.53028(6) 0.0260(3) Uani 1.000000 .
C33 C 1.01877(10) 0.48585(8) 0.59517(5) 0.0223(3) Uani 1.000000 .
C34 C 1.00044(10) 0.40567(8) 0.58715(5) 0.0226(3) Uani 1.000000 .
C30 C 0.82097(9) 0.49687(7) 0.49249(5) 0.0197(3) Uani 1.000000 .
C15 C 0.72411(11) 0.60534(8) 0.27245(6) 0.0299(3) Uani 1.000000 .
H15 H 0.79038(11) 0.63467(8) 0.26721(6) 0.0359(4) Uiso 1.000000 R
C21 C 0.45209(10) 0.77068(8) 0.38491(5) 0.0232(3) Uani 1.000000 .
C50 C 0.75005(10) 0.73156(7) 0.47653(5) 0.0216(3) Uani 1.000000 .
C10 C 0.43433(10) 0.49417(8) 0.34378(5) 0.0221(3) Uani 1.000000 .
C23 C 0.61015(10) 0.77913(7) 0.43312(5) 0.0231(3) Uani 1.000000 .
C47 C 0.94641(9) 0.60404(8) 0.55745(5) 0.0216(3) Uani 1.000000 .
C52 C 0.72965(10) 0.86302(8) 0.49632(6) 0.0258(3) Uani 1.000000 .
H52 H 0.68955(10) 0.91684(8) 0.49169(6) 0.0309(4) Uiso 1.000000 R
C29 C 0.76254(10) 0.44545(8) 0.46222(5) 0.0251(3) Uani 1.000000 .
H29 H 0.77737(10) 0.38394(8) 0.46572(5) 0.0301(4) Uiso 1.000000 R
C24 C 0.62135(10) 0.70241(7) 0.42049(5) 0.0217(3) Uani 1.000000 .
C51 C 0.69553(10) 0.79908(7) 0.46870(5) 0.0232(3) Uani 1.000000 .
C2 C 0.38764(10) 0.50908(8) 0.24747(5) 0.0246(3) Uani 1.000000 .
C54 C 0.86385(10) 0.78938(8) 0.53773(5) 0.0254(3) Uani 1.000000 .
H54 H 0.92998(10) 0.78733(8) 0.56530(5) 0.0305(4) Uiso 1.000000 R
C68 C 0.45805(10) 0.52793(8) 0.43347(5) 0.0276(3) Uani 1.000000 .
H68 H 0.50245(10) 0.55386(8) 0.46684(5) 0.0331(4) Uiso 1.000000 R
C5 C 0.53360(10) 0.34810(8) 0.30724(6) 0.0287(3) Uani 1.000000 .
H5 H 0.58119(10) 0.36461(8) 0.34239(6) 0.0344(4) Uiso 1.000000 R
C46 C 1.01272(10) 0.64290(8) 0.59328(5) 0.0254(3) Uani 1.000000 .
H46 H 1.01141(10) 0.70564(8) 0.59299(5) 0.0305(4) Uiso 1.000000 R
C36 C 1.00878(10) 0.26953(8) 0.59960(5) 0.0260(3) Uani 1.000000 .
C17 C 0.58894(11) 0.53009(8) 0.23883(5) 0.0286(3) Uani 1.000000 .
H17 H 0.54745(11) 0.49994(8) 0.20626(5) 0.0343(4) Uiso 1.000000 R
C39 C 0.92339(9) 0.39857(7) 0.54705(5) 0.0219(3) Uani 1.000000 .
C1 C 0.36231(10) 0.44760(8) 0.21421(5) 0.0259(3) Uani 1.000000 .
C45 C 1.08027(10) 0.60644(8) 0.62927(6) 0.0279(3) Uani 1.000000 .
C40 C 1.04892(10) 0.19794(8) 0.62789(6) 0.0273(3) Uani 1.000000 .
C44 C 1.08268(10) 0.52666(8) 0.62987(6) 0.0276(3) Uani 1.000000 .
H44 H 1.13501(10) 0.49643(8) 0.65774(6) 0.0331(4) Uiso 1.000000 R
C16 C 0.67119(11) 0.56692(9) 0.23141(6) 0.0316(4) Uani 1.000000 .
H16 H 0.69504(11) 0.56607(9) 0.19337(6) 0.0379(4) Uiso 1.000000 R
C9 C 0.41612(10) 0.38042(8) 0.23449(5) 0.0238(3) Uani 1.000000 .
C64 C 0.35496(10) 0.80758(8) 0.36849(6) 0.0282(3) Uani 1.000000 .
C69 C 0.37218(11) 0.49565(9) 0.43994(6) 0.0352(4) Uani 1.000000 .
H69 H 0.34904(11) 0.49516(9) 0.47816(6) 0.0423(5) Uiso 1.000000 R
C72 C 0.34523(11) 0.57943(9) 0.23809(6) 0.0344(4) Uani 1.000000 .
H72 H 0.36548(11) 0.62780(9) 0.26410(6) 0.0412(4) Uiso 1.000000 R
C38 C 0.88967(11) 0.32613(8) 0.53297(6) 0.0328(4) Uani 1.000000 .
H38 H 0.83006(11) 0.31837(8) 0.50161(6) 0.0394(4) Uiso 1.000000 R
C37 C 0.93281(11) 0.26365(8) 0.55933(6) 0.0340(4) Uani 1.000000 .
H37 H 0.90581(11) 0.20642(8) 0.54793(6) 0.0408(5) Uiso 1.000000 R
C8 C 0.41277(11) 0.30539(8) 0.21752(6) 0.0289(3) Uani 1.000000 .
H8 H 0.36577(11) 0.28884(8) 0.18216(6) 0.0347(4) Uiso 1.000000 R
C6 C 0.52976(11) 0.27277(8) 0.29027(6) 0.0322(4) Uani 1.000000 .
H6 H 0.57485(11) 0.22956(8) 0.31227(6) 0.0387(4) Uiso 1.000000 R
C60 C 1.14768(11) 0.65434(9) 0.66690(6) 0.0358(4) Uani 1.000000 .
C71 C 0.34654(11) 0.46259(9) 0.35049(6) 0.0322(4) Uani 1.000000 .
H71 H 0.30178(11) 0.43634(9) 0.31738(6) 0.0386(4) Uiso 1.000000 R
C55 C 0.85318(12) 0.93124(8) 0.55916(7) 0.0353(4) Uani 1.000000 .
C7 C 0.46988(11) 0.25142(9) 0.24600(6) 0.0315(4) Uani 1.000000 .
H7 H 0.46754(11) 0.19154(9) 0.23336(6) 0.0378(4) Uiso 1.000000 R
C75 C 0.29548(12) 0.45672(9) 0.17065(6) 0.0386(4) Uani 1.000000 .
H75 H 0.27697(12) 0.40889(9) 0.14393(6) 0.0464(5) Uiso 1.000000 R
C70 C 0.31507(12) 0.46372(10) 0.39778(6) 0.0384(4) Uani 1.000000 .
H70 H 0.24532(12) 0.43955(10) 0.40212(6) 0.0461(5) Uiso 1.000000 R
C41 C 1.07837(12) 0.14023(9) 0.58960(7) 0.0377(4) Uani 1.000000 .
H41a H 1.0170(2) 0.1261(5) 0.5609(2) 0.0565(6) Uiso 1.000000 GR
H41b H 1.1344(5) 0.1648(2) 0.5703(3) 0.0565(6) Uiso 1.000000 GR
H41c H 1.1048(7) 0.0884(2) 0.61015(9) 0.0565(6) Uiso 1.000000 GR
C65 C 0.36679(12) 0.88107(9) 0.33888(7) 0.0427(4) Uani 1.000000 .
H65a H 0.29704(14) 0.9068(3) 0.3267(4) 0.0640(6) Uiso 1.000000 GR
H65b H 0.4115(7) 0.9209(3) 0.36376(16) 0.0640(6) Uiso 1.000000 GR
H65c H 0.4003(7) 0.86815(13) 0.3049(2) 0.0640(6) Uiso 1.000000 GR
C61 C 1.20796(12) 0.70587(10) 0.63698(7) 0.0466(5) Uani 1.000000 .
H61a H 1.2573(6) 0.7392(5) 0.66418(7) 0.0699(7) Uiso 1.000000 GR
H61b H 1.2482(6) 0.67057(10) 0.6134(3) 0.0699(7) Uiso 1.000000 GR
H61c H 1.16135(14) 0.7445(5) 0.6121(3) 0.0699(7) Uiso 1.000000 GR
C73 C 0.27630(13) 0.58796(10) 0.19504(7) 0.0475(5) Uani 1.000000 .
H73 H 0.24034(13) 0.64323(10) 0.18751(7) 0.0570(6) Uiso 1.000000 R
B1 B 0.86547(11) 0.63746(9) 0.51878(6) 0.0198(3) Uani 1.000000 .
C67 C 0.31031(12) 0.82643(11) 0.41653(7) 0.0472(5) Uani 1.000000 .
H67a H 0.3575(4) 0.8645(5) 0.4415(2) 0.0707(7) Uiso 1.000000 GR
H67b H 0.2418(4) 0.8545(6) 0.40514(7) 0.0707(7) Uiso 1.000000 GR
H67c H 0.2997(8) 0.77378(13) 0.4374(3) 0.0707(7) Uiso 1.000000 GR
C66 C 0.28735(12) 0.75581(10) 0.33348(7) 0.0478(5) Uani 1.000000 .
H66a H 0.2206(3) 0.7860(3) 0.3212(4) 0.0717(7) Uiso 1.000000 GR
H66b H 0.3198(4) 0.7401(5) 0.2996(2) 0.0717(7) Uiso 1.000000 GR
H66c H 0.2732(6) 0.7042(3) 0.35456(15) 0.0717(7) Uiso 1.000000 GR
C63 C 1.21520(14) 0.60541(10) 0.70364(7) 0.0533(5) Uani 1.000000 .
H63a H 1.2546(7) 0.5672(5) 0.68146(7) 0.0800(8) Uiso 1.000000 GR
H63b H 1.2651(6) 0.64221(11) 0.7280(3) 0.0800(8) Uiso 1.000000 GR
H63c H 1.17445(16) 0.5717(5) 0.7278(3) 0.0800(8) Uiso 1.000000 GR
C43 C 0.97226(13) 0.16156(11) 0.65523(8) 0.0537(5) Uani 1.000000 .
H43a H 0.9511(6) 0.2017(3) 0.6834(3) 0.0806(8) Uiso 1.000000 GR
H43b H 0.9105(4) 0.1473(6) 0.62687(10) 0.0806(8) Uiso 1.000000 GR
H43c H 1.0003(3) 0.1096(4) 0.6750(4) 0.0806(8) Uiso 1.000000 GR
C42 C 1.13528(13) 0.21523(10) 0.66789(7) 0.0499(5) Uani 1.000000 .
H42a H 1.1910(3) 0.2411(6) 0.64891(9) 0.0749(8) Uiso 1.000000 GR
H42b H 1.1150(2) 0.2547(5) 0.6967(3) 0.0749(8) Uiso 1.000000 GR
H42c H 1.1619(5) 0.16224(13) 0.6868(3) 0.0749(8) Uiso 1.000000 GR
C56 C 0.85544(15) 0.99705(10) 0.52103(8) 0.0576(6) Uani 1.000000 .
H56a H 0.8836(9) 1.0482(2) 0.54179(11) 0.0865(9) Uiso 1.000000 GR
H56b H 0.9009(7) 0.9816(3) 0.4924(3) 0.0865(9) Uiso 1.000000 GR
H56c H 0.7834(2) 1.0084(5) 0.5016(4) 0.0865(9) Uiso 1.000000 GR
C62 C 1.09069(14) 0.70573(11) 0.69815(7) 0.0563(6) Uani 1.000000 .
H62a H 1.13947(14) 0.7400(5) 0.7251(4) 0.0845(8) Uiso 1.000000 GR
H62b H 1.0451(7) 0.7435(5) 0.67206(8) 0.0845(8) Uiso 1.000000 GR
H62c H 1.0467(7) 0.67050(12) 0.7197(4) 0.0845(8) Uiso 1.000000 GR
C74 C 0.25232(13) 0.52731(10) 0.16136(7) 0.0497(5) Uani 1.000000 .
H74 H 0.19867(13) 0.53545(10) 0.12709(7) 0.0597(6) Uiso 1.000000 R
C58 C 0.95334(14) 0.92130(10) 0.58782(9) 0.0624(6) Uani 1.000000 .
H58a H 1.0011(2) 0.9048(8) 0.56058(11) 0.0937(10) Uiso 1.000000 GR
H58b H 0.9776(4) 0.9751(2) 0.6064(5) 0.0937(10) Uiso 1.000000 GR
H58c H 0.9534(2) 0.8768(6) 0.6171(4) 0.0937(10) Uiso 1.000000 GR
C57 C 0.78689(16) 0.95332(12) 0.59739(9) 0.0688(7) Uani 1.000000 .
H57a H 0.8138(6) 1.0047(5) 0.6183(4) 0.1031(10) Uiso 1.000000 GR
H57b H 0.7158(3) 0.9644(8) 0.57661(10) 0.1031(10) Uiso 1.000000 GR
H57c H 0.7835(8) 0.9067(4) 0.6248(4) 0.1031(10) Uiso 1.000000 GR


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
N1 C26 1.3770(16) . ?
N1 C50 1.3716(16) . ?
N1 C24 1.3817(16) . ?
N2 C32 1.3909(17) . ?
N2 C30 1.3972(16) . ?
N2 C39 1.4199(17) . ?
C13 C14 1.4068(18) . ?
C13 C12 1.5316(18) . ?
C13 C18 1.3905(18) . ?
C20 H20 1.1030 . ?
C20 C19 1.3979(18) . ?
C20 C21 1.4059(19) . ?
C14 H14 1.1030 . ?
C14 C15 1.3782(19) . ?
C27 C28 1.3889(18) . ?
C27 C26 1.4048(18) . ?
C27 C12 1.5515(18) . ?
C19 C12 1.5418(18) . ?
C19 C24 1.3765(18) . ?
C28 H28 1.1030 . ?
C28 C29 1.3962(19) . ?
C35 H35 1.1030 . ?
C35 C34 1.3919(19) . ?
C35 C36 1.390(2) . ?
C11 C12 1.5195(18) . ?
C11 C10 1.3960(19) . ?
C11 C68 1.4024(18) . ?
C49 C50 1.3902(18) . ?
C49 C54 1.4162(18) . ?
C49 B1 1.557(2) . ?
C59 C26 1.4147(18) . ?
C59 C30 1.4223(18) . ?
C59 B1 1.5517(19) . ?
C3 C4 1.5348(18) . ?
C3 C18 1.5209(18) . ?
C3 C10 1.5229(18) . ?
C3 C2 1.5301(19) . ?
C32 C33 1.4052(18) . ?
C32 C47 1.3989(19) . ?
C22 H22 1.1030 . ?
C22 C21 1.4111(19) . ?
C22 C23 1.4004(19) . ?
C4 C5 1.3857(19) . ?
C4 C9 1.4038(18) . ?
C18 C17 1.4086(19) . ?
C53 C52 1.4092(19) . ?
C53 C54 1.4054(19) . ?
C53 C55 1.5337(19) . ?
C33 C34 1.4432(19) . ?
C33 C44 1.3912(19) . ?
C34 C39 1.4130(18) . ?
C30 C29 1.3969(18) . ?
C15 H15 1.1030 . ?
C15 C16 1.397(2) . ?
C21 C64 1.5335(19) . ?
C50 C51 1.4175(18) . ?
C10 C71 1.4044(19) . ?
C23 C24 1.4036(18) . ?
C23 C51 1.4659(18) . ?
C47 C46 1.4103(19) . ?
C47 B1 1.539(2) . ?
C52 H52 1.1030 . ?
C52 C51 1.3871(19) . ?
C29 H29 1.1030 . ?
C2 C1 1.4042(19) . ?
C2 C72 1.383(2) . ?
C54 H54 1.1030 . ?
C68 H68 1.1030 . ?
C68 C69 1.383(2) . ?
C5 H5 1.1030 . ?
C5 C6 1.396(2) . ?
C46 H46 1.1030 . ?
C46 C45 1.403(2) . ?
C36 C40 1.5299(19) . ?
C36 C37 1.4040(19) . ?
C17 H17 1.1030 . ?
C17 C16 1.379(2) . ?
C39 C38 1.3921(19) . ?
C1 C9 1.466(2) . ?
C1 C75 1.388(2) . ?
C45 C44 1.403(2) . ?
C45 C60 1.528(2) . ?
C40 C41 1.531(2) . ?
C40 C43 1.534(2) . ?
C40 C42 1.529(2) . ?
C44 H44 1.1030 . ?
C16 H16 1.1030 . ?
C9 C8 1.3909(19) . ?
C64 C65 1.531(2) . ?
C64 C67 1.532(2) . ?
C64 C66 1.532(2) . ?
C69 H69 1.1030 . ?
C69 C70 1.394(2) . ?
C72 H72 1.1030 . ?
C72 C73 1.395(2) . ?
C38 H38 1.1030 . ?
C38 C37 1.393(2) . ?
C37 H37 1.1030 . ?
C8 H8 1.1030 . ?
C8 C7 1.395(2) . ?
C6 H6 1.1030 . ?
C6 C7 1.391(2) . ?
C60 C61 1.542(2) . ?
C60 C63 1.526(2) . ?
C60 C62 1.532(2) . ?
C71 H71 1.1030 . ?
C71 C70 1.383(2) . ?
C55 C56 1.535(2) . ?
C55 C58 1.525(2) . ?
C55 C57 1.528(3) . ?
C7 H7 1.1030 . ?
C75 H75 1.1030 . ?
C75 C74 1.391(2) . ?
C70 H70 1.1030 . ?
C41 H41a 1.0970 . ?
C41 H41b 1.0970 . ?
C41 H41c 1.0970 . ?
C65 H65a 1.0970 . ?
C65 H65b 1.0970 . ?
C65 H65c 1.0970 . ?
C61 H61a 1.0970 . ?
C61 H61b 1.0970 . ?
C61 H61c 1.0970 . ?
C73 H73 1.1030 . ?
C73 C74 1.396(2) . ?
C67 H67a 1.0970 . ?
C67 H67b 1.0970 . ?
C67 H67c 1.0970 . ?
C66 H66a 1.0970 . ?
C66 H66b 1.0970 . ?
C66 H66c 1.0970 . ?
C63 H63a 1.0970 . ?
C63 H63b 1.0970 . ?
C63 H63c 1.0970 . ?
C43 H43a 1.0970 . ?
C43 H43b 1.0970 . ?
C43 H43c 1.0970 . ?
C42 H42a 1.0970 . ?
C42 H42b 1.0970 . ?
C42 H42c 1.0970 . ?
C56 H56a 1.0970 . ?
C56 H56b 1.0970 . ?
C56 H56c 1.0970 . ?
C62 H62a 1.0970 . ?
C62 H62b 1.0970 . ?
C62 H62c 1.0970 . ?
C74 H74 1.1030 . ?
C58 H58a 1.0970 . ?
C58 H58b 1.0970 . ?
C58 H58c 1.0970 . ?
C57 H57a 1.0970 . ?
C57 H57b 1.0970 . ?
C57 H57c 1.0970 . ?

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
C50 N1 C26 126.20(11) . . ?
C24 N1 C26 122.34(11) . . ?
C24 N1 C50 108.83(11) . . ?
C30 N2 C32 121.29(11) . . ?
C39 N2 C32 107.71(10) . . ?
C39 N2 C30 130.90(11) . . ?
C12 C13 C14 117.73(11) . . ?
C18 C13 C14 119.10(12) . . ?
C18 C13 C12 123.16(11) . . ?
C19 C20 H20 118.92(8) . . ?
C21 C20 H20 118.92(8) . . ?
C21 C20 C19 122.17(13) . . ?
H14 C14 C13 119.14(8) . . ?
C15 C14 C13 121.72(13) . . ?
C15 C14 H14 119.14(8) . . ?
C26 C27 C28 115.36(12) . . ?
C12 C27 C28 121.07(11) . . ?
C12 C27 C26 123.51(11) . . ?
C12 C19 C20 125.66(12) . . ?
C24 C19 C20 115.33(12) . . ?
C24 C19 C12 118.98(12) . . ?
H28 C28 C27 118.68(8) . . ?
C29 C28 C27 122.63(13) . . ?
C29 C28 H28 118.68(8) . . ?
C34 C35 H35 119.73(8) . . ?
C36 C35 H35 119.73(8) . . ?
C36 C35 C34 120.54(13) . . ?
C10 C11 C12 123.55(12) . . ?
C68 C11 C12 117.35(11) . . ?
C68 C11 C10 118.75(12) . . ?
C54 C49 C50 113.28(12) . . ?
B1 C49 C50 114.38(11) . . ?
B1 C49 C54 132.02(12) . . ?
C30 C59 C26 116.20(11) . . ?
B1 C59 C26 120.36(11) . . ?
B1 C59 C30 123.40(12) . . ?
C27 C26 N1 117.75(12) . . ?
C59 C26 N1 116.99(11) . . ?
C59 C26 C27 125.23(12) . . ?
C18 C3 C4 111.06(11) . . ?
C10 C3 C4 108.91(11) . . ?
C10 C3 C18 112.88(11) . . ?
C2 C3 C4 100.52(10) . . ?
C2 C3 C18 110.42(11) . . ?
C2 C3 C10 112.39(11) . . ?
C33 C32 N2 109.95(11) . . ?
C47 C32 N2 127.14(12) . . ?
C47 C32 C33 122.89(12) . . ?
C21 C22 H22 120.43(8) . . ?
C23 C22 H22 120.43(8) . . ?
C23 C22 C21 119.13(13) . . ?
C27 C12 C13 107.95(10) . . ?
C19 C12 C13 108.26(10) . . ?
C19 C12 C27 110.00(10) . . ?
C11 C12 C13 112.70(10) . . ?
C11 C12 C27 111.22(10) . . ?
C11 C12 C19 106.66(11) . . ?
C5 C4 C3 128.39(12) . . ?
C9 C4 C3 111.26(12) . . ?
C9 C4 C5 120.31(12) . . ?
C3 C18 C13 123.86(12) . . ?
C17 C18 C13 118.64(12) . . ?
C17 C18 C3 117.50(12) . . ?
C54 C53 C52 119.59(12) . . ?
C55 C53 C52 118.84(12) . . ?
C55 C53 C54 121.56(13) . . ?
C34 C33 C32 106.66(11) . . ?
C44 C33 C32 119.92(13) . . ?
C44 C33 C34 133.38(13) . . ?
C33 C34 C35 130.98(13) . . ?
C39 C34 C35 121.50(12) . . ?
C39 C34 C33 107.45(11) . . ?
C59 C30 N2 118.05(11) . . ?
C29 C30 N2 121.99(12) . . ?
C29 C30 C59 119.94(12) . . ?
H15 C15 C14 120.36(8) . . ?
C16 C15 C14 119.28(13) . . ?
C16 C15 H15 120.36(9) . . ?
C22 C21 C20 120.08(13) . . ?
C64 C21 C20 121.28(12) . . ?
C64 C21 C22 118.54(12) . . ?
C49 C50 N1 124.39(12) . . ?
C51 C50 N1 109.22(12) . . ?
C51 C50 C49 126.27(12) . . ?
C3 C10 C11 123.00(12) . . ?
C71 C10 C11 119.21(13) . . ?
C71 C10 C3 117.75(12) . . ?
C24 C23 C22 117.51(12) . . ?
C51 C23 C22 136.57(13) . . ?
C51 C23 C24 105.56(12) . . ?
C46 C47 C32 115.12(12) . . ?
B1 C47 C32 116.33(12) . . ?
B1 C47 C46 128.43(13) . . ?
H52 C52 C53 120.05(8) . . ?
C51 C52 C53 119.90(13) . . ?
C51 C52 H52 120.05(8) . . ?
C30 C29 C28 120.58(12) . . ?
H29 C29 C28 119.71(8) . . ?
H29 C29 C30 119.71(8) . . ?
C19 C24 N1 123.93(12) . . ?
C23 C24 N1 110.06(12) . . ?
C23 C24 C19 125.76(13) . . ?
C23 C51 C50 106.22(11) . . ?
C52 C51 C50 117.36(12) . . ?
C52 C51 C23 136.32(13) . . ?
C1 C2 C3 111.14(12) . . ?
C72 C2 C3 128.11(13) . . ?
C72 C2 C1 120.73(13) . . ?
C53 C54 C49 123.38(13) . . ?
H54 C54 C49 118.31(8) . . ?
H54 C54 C53 118.31(8) . . ?
H68 C68 C11 119.17(8) . . ?
C69 C68 C11 121.65(13) . . ?
C69 C68 H68 119.17(9) . . ?
H5 C5 C4 120.56(8) . . ?
C6 C5 C4 118.89(13) . . ?
C6 C5 H5 120.56(9) . . ?
H46 C46 C47 118.08(8) . . ?
C45 C46 C47 123.84(13) . . ?
C45 C46 H46 118.08(8) . . ?
C40 C36 C35 122.96(12) . . ?
C37 C36 C35 117.07(13) . . ?
C37 C36 C40 119.94(13) . . ?
H17 C17 C18 119.12(8) . . ?
C16 C17 C18 121.77(13) . . ?
C16 C17 H17 119.12(9) . . ?
C34 C39 N2 108.21(11) . . ?
C38 C39 N2 133.08(12) . . ?
C38 C39 C34 118.69(12) . . ?
C9 C1 C2 108.66(12) . . ?
C75 C1 C2 120.56(14) . . ?
C75 C1 C9 130.78(13) . . ?
C44 C45 C46 118.53(13) . . ?
C60 C45 C46 119.35(13) . . ?
C60 C45 C44 122.11(13) . . ?
C41 C40 C36 110.14(12) . . ?
C43 C40 C36 109.22(12) . . ?
C43 C40 C41 108.37(13) . . ?
C42 C40 C36 112.19(12) . . ?
C42 C40 C41 108.27(13) . . ?
C42 C40 C43 108.55(15) . . ?
C45 C44 C33 119.70(13) . . ?
H44 C44 C33 120.15(8) . . ?
H44 C44 C45 120.15(8) . . ?
C17 C16 C15 119.48(14) . . ?
H16 C16 C15 120.26(9) . . ?
H16 C16 C17 120.26(9) . . ?
C1 C9 C4 108.32(12) . . ?
C8 C9 C4 120.68(13) . . ?
C8 C9 C1 130.97(13) . . ?
C65 C64 C21 109.75(12) . . ?
C67 C64 C21 109.07(12) . . ?
C67 C64 C65 109.10(13) . . ?
C66 C64 C21 112.43(12) . . ?
C66 C64 C65 107.58(13) . . ?
C66 C64 C67 108.86(13) . . ?
H69 C69 C68 120.26(9) . . ?
C70 C69 C68 119.49(14) . . ?
C70 C69 H69 120.26(9) . . ?
H72 C72 C2 120.69(9) . . ?
C73 C72 C2 118.62(15) . . ?
C73 C72 H72 120.69(10) . . ?
H38 C38 C39 120.71(8) . . ?
C37 C38 C39 118.58(13) . . ?
C37 C38 H38 120.71(9) . . ?
C38 C37 C36 123.60(14) . . ?
H37 C37 C36 118.20(8) . . ?
H37 C37 C38 118.20(9) . . ?
H8 C8 C9 120.57(8) . . ?
C7 C8 C9 118.85(13) . . ?
C7 C8 H8 120.57(8) . . ?
H6 C6 C5 119.53(9) . . ?
C7 C6 C5 120.94(14) . . ?
C7 C6 H6 119.53(9) . . ?
C61 C60 C45 109.76(13) . . ?
C63 C60 C45 112.24(13) . . ?
C63 C60 C61 107.88(14) . . ?
C62 C60 C45 109.84(13) . . ?
C62 C60 C61 107.87(14) . . ?
C62 C60 C63 109.13(15) . . ?
H71 C71 C10 119.33(8) . . ?
C70 C71 C10 121.34(13) . . ?
C70 C71 H71 119.33(9) . . ?
C56 C55 C53 109.79(13) . . ?
C58 C55 C53 112.61(13) . . ?
C58 C55 C56 107.56(15) . . ?
C57 C55 C53 109.33(14) . . ?
C57 C55 C56 108.23(16) . . ?
C57 C55 C58 109.21(16) . . ?
C6 C7 C8 120.32(14) . . ?
H7 C7 C8 119.84(8) . . ?
H7 C7 C6 119.84(9) . . ?
H75 C75 C1 120.63(9) . . ?
C74 C75 C1 118.74(15) . . ?
C74 C75 H75 120.63(10) . . ?
C71 C70 C69 119.50(14) . . ?
H70 C70 C69 120.25(9) . . ?
H70 C70 C71 120.25(9) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H65a C65 C64 109.5 . . ?
H65b C65 C64 109.5 . . ?
H65b C65 H65a 109.5 . . ?
H65c C65 C64 109.5 . . ?
H65c C65 H65a 109.5 . . ?
H65c C65 H65b 109.5 . . ?
H61a C61 C60 109.5 . . ?
H61b C61 C60 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 C60 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
H73 C73 C72 119.63(10) . . ?
C74 C73 C72 120.74(16) . . ?
C74 C73 H73 119.63(10) . . ?
C59 B1 C49 116.96(12) . . ?
C47 B1 C49 129.01(12) . . ?
C47 B1 C59 113.73(12) . . ?
H67a C67 C64 109.5 . . ?
H67b C67 C64 109.5 . . ?
H67b C67 H67a 109.5 . . ?
H67c C67 C64 109.5 . . ?
H67c C67 H67a 109.5 . . ?
H67c C67 H67b 109.5 . . ?
H66a C66 C64 109.5 . . ?
H66b C66 C64 109.5 . . ?
H66b C66 H66a 109.5 . . ?
H66c C66 C64 109.5 . . ?
H66c C66 H66a 109.5 . . ?
H66c C66 H66b 109.5 . . ?
H63a C63 C60 109.5 . . ?
H63b C63 C60 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C60 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
H43a C43 C40 109.5 . . ?
H43b C43 C40 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C40 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H42a C42 C40 109.5 . . ?
H42b C42 C40 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C40 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H56a C56 C55 109.5 . . ?
H56b C56 C55 109.5 . . ?
H56b C56 H56a 109.5 . . ?
H56c C56 C55 109.5 . . ?
H56c C56 H56a 109.5 . . ?
H56c C56 H56b 109.5 . . ?
H62a C62 C60 109.5 . . ?
H62b C62 C60 109.5 . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 C60 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
C73 C74 C75 120.57(15) . . ?
H74 C74 C75 119.71(10) . . ?
H74 C74 C73 119.71(10) . . ?
H58a C58 C55 109.5 . . ?
H58b C58 C55 109.5 . . ?
H58b C58 H58a 109.5 . . ?
H58c C58 C55 109.5 . . ?
H58c C58 H58a 109.5 . . ?
H58c C58 H58b 109.5 . . ?
H57a C57 C55 109.5 . . ?
H57b C57 C55 109.5 . . ?
H57b C57 H57a 109.5 . . ?
H57c C57 C55 109.5 . . ?
H57c C57 H57a 109.5 . . ?
H57c C57 H57b 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
N1 C26 C27 C28 -179.39(13) . . . . ?
N1 C26 C27 C12 3.51(15) . . . . ?
N1 C26 C59 C30 177.71(12) . . . . ?
N1 C26 C59 B1 0.05(15) . . . . ?
N1 C50 C49 C54 179.13(14) . . . . ?
N1 C50 C49 B1 -6.49(16) . . . . ?
N1 C50 C51 C23 3.43(12) . . . . ?
N1 C50 C51 C52 -179.71(11) . . . . ?
N1 C24 C19 C20 172.27(14) . . . . ?
N1 C24 C19 C12 -5.92(16) . . . . ?
N1 C24 C23 C22 -173.60(11) . . . . ?
N1 C24 C23 C51 0.64(12) . . . . ?
N2 C32 C33 C34 -0.94(12) . . . . ?
N2 C32 C33 C44 -178.84(11) . . . . ?
N2 C32 C47 C46 178.74(14) . . . . ?
N2 C32 C47 B1 2.27(16) . . . . ?
N2 C30 C59 C26 -176.10(12) . . . . ?
N2 C30 C59 B1 1.48(15) . . . . ?
N2 C30 C29 C28 175.85(13) . . . . ?
N2 C39 C34 C35 178.18(11) . . . . ?
N2 C39 C34 C33 0.80(12) . . . . ?
N2 C39 C38 C37 -177.85(17) . . . . ?
C13 C14 C15 C16 0.53(16) . . . . ?
C13 C12 C27 C28 -76.21(12) . . . . ?
C13 C12 C27 C26 100.73(11) . . . . ?
C13 C12 C19 C20 82.10(12) . . . . ?
C13 C12 C19 C24 -99.91(11) . . . . ?
C13 C12 C11 C10 -8.72(13) . . . . ?
C13 C12 C11 C68 178.20(11) . . . . ?
C13 C18 C3 C4 -118.94(14) . . . . ?
C13 C18 C3 C10 3.71(15) . . . . ?
C13 C18 C3 C2 130.45(14) . . . . ?
C13 C18 C17 C16 0.68(16) . . . . ?
C20 C19 C12 C27 -160.16(14) . . . . ?
C20 C19 C12 C11 -39.43(14) . . . . ?
C20 C19 C24 C23 -1.43(15) . . . . ?
C20 C21 C22 C23 -1.31(16) . . . . ?
C20 C21 C64 C65 -127.19(15) . . . . ?
C20 C21 C64 C67 113.34(15) . . . . ?
C20 C21 C64 C66 -7.50(16) . . . . ?
C14 C13 C12 C27 -53.91(12) . . . . ?
C14 C13 C12 C19 65.13(13) . . . . ?
C14 C13 C12 C11 -177.14(12) . . . . ?
C14 C13 C18 C3 179.05(11) . . . . ?
C14 C13 C18 C17 -0.66(15) . . . . ?
C14 C15 C16 C17 -0.52(17) . . . . ?
C27 C28 C29 C30 0.62(17) . . . . ?
C27 C26 N1 C50 170.89(12) . . . . ?
C27 C26 N1 C24 11.40(15) . . . . ?
C27 C26 C59 C30 -0.37(15) . . . . ?
C27 C26 C59 B1 -178.03(13) . . . . ?
C27 C12 C13 C18 127.20(11) . . . . ?
C27 C12 C19 C24 17.83(13) . . . . ?
C27 C12 C11 C10 -130.10(11) . . . . ?
C27 C12 C11 C68 56.81(12) . . . . ?
C19 C20 C21 C22 0.69(16) . . . . ?
C19 C20 C21 C64 -175.75(13) . . . . ?
C19 C12 C13 C18 -113.76(11) . . . . ?
C19 C12 C27 C28 165.86(11) . . . . ?
C19 C12 C27 C26 -17.20(13) . . . . ?
C19 C12 C11 C10 109.95(11) . . . . ?
C19 C12 C11 C68 -63.14(12) . . . . ?
C19 C24 N1 C26 -10.44(17) . . . . ?
C19 C24 N1 C50 -173.07(14) . . . . ?
C19 C24 C23 C22 0.83(17) . . . . ?
C19 C24 C23 C51 175.08(15) . . . . ?
C28 C27 C26 C59 -1.32(15) . . . . ?
C28 C27 C12 C11 47.91(14) . . . . ?
C28 C29 C30 C59 -2.42(17) . . . . ?
C35 C34 C33 C32 -176.98(17) . . . . ?
C35 C34 C33 C44 0.5(2) . . . . ?
C35 C34 C39 C38 -0.59(17) . . . . ?
C35 C36 C40 C41 -126.60(15) . . . . ?
C35 C36 C40 C43 114.49(16) . . . . ?
C35 C36 C40 C42 -5.92(17) . . . . ?
C35 C36 C37 C38 -0.70(17) . . . . ?
C11 C12 C13 C18 3.97(13) . . . . ?
C11 C12 C27 C26 -135.15(11) . . . . ?
C11 C12 C19 C24 138.56(11) . . . . ?
C11 C10 C3 C4 115.46(14) . . . . ?
C11 C10 C3 C18 -8.38(15) . . . . ?
C11 C10 C3 C2 -134.06(14) . . . . ?
C11 C10 C71 C70 -1.09(17) . . . . ?
C11 C68 C69 C70 -0.90(18) . . . . ?
C49 C50 N1 C26 11.28(18) . . . . ?
C49 C50 N1 C24 173.06(14) . . . . ?
C49 C50 C51 C23 -172.64(15) . . . . ?
C49 C50 C51 C52 4.22(17) . . . . ?
C49 C54 C53 C52 1.66(17) . . . . ?
C49 C54 C53 C55 -179.64(14) . . . . ?
C49 B1 C59 C26 3.39(15) . . . . ?
C49 B1 C59 C30 -174.09(12) . . . . ?
C49 B1 C47 C32 171.53(15) . . . . ?
C49 B1 C47 C46 -4.39(19) . . . . ?
C59 C26 N1 C50 -7.34(15) . . . . ?
C59 C26 N1 C24 -166.84(12) . . . . ?
C59 C26 C27 C12 -178.42(12) . . . . ?
C59 C30 N2 C32 -1.47(15) . . . . ?
C59 C30 N2 C39 174.40(11) . . . . ?
C59 B1 C49 C50 -0.33(14) . . . . ?
C59 B1 C49 C54 172.71(12) . . . . ?
C59 B1 C47 C32 -1.98(14) . . . . ?
C59 B1 C47 C46 -177.90(11) . . . . ?
C26 N1 C50 C51 -164.88(15) . . . . ?
C26 N1 C24 C23 164.12(14) . . . . ?
C26 C27 C28 C29 1.20(15) . . . . ?
C26 C59 C30 C29 2.24(14) . . . . ?
C26 C59 B1 C47 177.74(13) . . . . ?
C3 C4 C5 C6 177.46(15) . . . . ?
C3 C4 C9 C1 -0.02(12) . . . . ?
C3 C4 C9 C8 -178.18(11) . . . . ?
C3 C18 C13 C12 -2.08(16) . . . . ?
C3 C18 C17 C16 -179.05(13) . . . . ?
C3 C10 C11 C12 11.61(16) . . . . ?
C3 C10 C11 C68 -175.40(13) . . . . ?
C3 C10 C71 C70 176.70(14) . . . . ?
C3 C2 C1 C9 3.28(12) . . . . ?
C3 C2 C1 C75 -177.18(12) . . . . ?
C3 C2 C72 C73 178.58(17) . . . . ?
C32 N2 C30 C29 -179.77(13) . . . . ?
C32 N2 C39 C34 -1.37(11) . . . . ?
C32 N2 C39 C38 177.15(12) . . . . ?
C32 C33 C34 C39 0.07(12) . . . . ?
C32 C33 C44 C45 -0.01(16) . . . . ?
C32 C47 C46 C45 -0.27(16) . . . . ?
C22 C21 C64 C65 56.32(15) . . . . ?
C22 C21 C64 C67 -63.14(15) . . . . ?
C22 C21 C64 C66 176.02(15) . . . . ?
C22 C23 C51 C50 170.13(19) . . . . ?
C22 C23 C51 C52 -5.8(2) . . . . ?
C12 C13 C14 C15 -178.87(12) . . . . ?
C12 C13 C18 C17 178.22(13) . . . . ?
C12 C27 C28 C29 178.37(13) . . . . ?
C12 C19 C20 C21 178.68(13) . . . . ?
C12 C19 C24 C23 -179.62(12) . . . . ?
C12 C11 C10 C71 -170.72(14) . . . . ?
C12 C11 C68 C69 172.12(13) . . . . ?
C4 C3 C18 C17 60.77(13) . . . . ?
C4 C3 C10 C71 -62.24(13) . . . . ?
C4 C3 C2 C1 -3.07(12) . . . . ?
C4 C3 C2 C72 178.59(11) . . . . ?
C4 C5 C6 C7 -0.07(17) . . . . ?
C4 C9 C1 C2 -2.01(13) . . . . ?
C4 C9 C1 C75 178.51(13) . . . . ?
C4 C9 C8 C7 0.68(16) . . . . ?
C18 C13 C14 C15 0.06(15) . . . . ?
C18 C3 C4 C5 67.36(14) . . . . ?
C18 C3 C4 C9 -115.05(11) . . . . ?
C18 C3 C10 C71 173.92(12) . . . . ?
C18 C3 C2 C1 114.26(12) . . . . ?
C18 C3 C2 C72 -64.08(14) . . . . ?
C18 C17 C16 C15 -0.08(17) . . . . ?
C53 C52 C51 C50 0.31(16) . . . . ?
C53 C52 C51 C23 175.96(12) . . . . ?
C53 C54 C49 C50 2.29(16) . . . . ?
C53 C54 C49 B1 -170.81(13) . . . . ?
C33 C32 N2 C30 178.16(11) . . . . ?
C33 C32 N2 C39 1.44(13) . . . . ?
C33 C32 C47 C46 0.25(15) . . . . ?
C33 C32 C47 B1 -176.21(14) . . . . ?
C33 C34 C35 C36 176.66(16) . . . . ?
C33 C34 C39 C38 -177.97(12) . . . . ?
C33 C44 C45 C46 -0.00(17) . . . . ?
C33 C44 C45 C60 179.13(14) . . . . ?
C34 C35 C36 C40 -177.34(13) . . . . ?
C34 C35 C36 C37 0.65(17) . . . . ?
C34 C33 C32 C47 177.77(11) . . . . ?
C34 C33 C44 C45 -177.24(17) . . . . ?
C34 C39 N2 C30 -177.66(10) . . . . ?
C34 C39 C38 C37 0.55(16) . . . . ?
C30 N2 C32 C47 -0.48(15) . . . . ?
C30 N2 C39 C38 0.86(19) . . . . ?
C30 C59 B1 C47 0.25(14) . . . . ?
C21 C20 C19 C24 0.63(16) . . . . ?
C21 C22 C23 C24 0.59(16) . . . . ?
C21 C22 C23 C51 -171.33(12) . . . . ?
C50 N1 C24 C23 1.49(12) . . . . ?
C50 C49 B1 C47 -173.67(11) . . . . ?
C50 C51 C23 C24 -2.44(13) . . . . ?
C10 C11 C68 C69 -1.31(16) . . . . ?
C10 C3 C4 C5 -57.55(14) . . . . ?
C10 C3 C4 C9 120.04(11) . . . . ?
C10 C3 C18 C17 -176.58(12) . . . . ?
C10 C3 C2 C1 -118.73(12) . . . . ?
C10 C3 C2 C72 62.94(14) . . . . ?
C10 C71 C70 C69 -1.12(19) . . . . ?
C23 C22 C21 C64 175.22(13) . . . . ?
C47 C32 N2 C39 -177.20(15) . . . . ?
C47 C32 C33 C44 -0.13(16) . . . . ?
C47 C46 C45 C44 0.15(17) . . . . ?
C47 C46 C45 C60 -179.01(15) . . . . ?
C47 B1 C49 C54 -0.6(2) . . . . ?
C52 C53 C55 C56 -51.34(16) . . . . ?
C52 C53 C55 C58 -171.16(17) . . . . ?
C52 C53 C55 C57 67.25(17) . . . . ?
C52 C51 C23 C24 -178.41(19) . . . . ?
C29 C30 N2 C39 -3.91(18) . . . . ?
C29 C30 C59 B1 179.82(13) . . . . ?
C24 N1 C50 C51 -3.10(12) . . . . ?
C51 C50 C49 C54 -5.37(16) . . . . ?
C51 C50 C49 B1 169.01(14) . . . . ?
C51 C52 C53 C54 -3.01(17) . . . . ?
C51 C52 C53 C55 178.25(14) . . . . ?
C2 C3 C4 C5 -175.79(11) . . . . ?
C2 C3 C4 C9 1.80(12) . . . . ?
C2 C3 C18 C17 -49.84(13) . . . . ?
C2 C3 C10 C71 48.24(13) . . . . ?
C2 C1 C9 C8 175.90(12) . . . . ?
C2 C1 C75 C74 -1.69(18) . . . . ?
C2 C72 C73 C74 -1.64(19) . . . . ?
C54 C53 C55 C56 129.94(17) . . . . ?
C54 C53 C55 C58 10.13(18) . . . . ?
C54 C53 C55 C57 -111.47(17) . . . . ?
C68 C11 C10 C71 2.27(16) . . . . ?
C68 C69 C70 C71 2.11(19) . . . . ?
C5 C4 C9 C1 177.80(14) . . . . ?
C5 C4 C9 C8 -0.36(16) . . . . ?
C5 C6 C7 C8 0.39(18) . . . . ?
C46 C45 C60 C61 -60.87(16) . . . . ?
C46 C45 C60 C63 179.18(16) . . . . ?
C46 C45 C60 C62 57.58(16) . . . . ?
C36 C35 C34 C39 -0.03(17) . . . . ?
C36 C37 C38 C39 0.10(19) . . . . ?
C39 C34 C33 C44 177.57(12) . . . . ?
C1 C2 C72 C73 0.39(17) . . . . ?
C1 C9 C8 C7 -177.02(16) . . . . ?
C1 C75 C74 C73 0.4(2) . . . . ?
C45 C46 C47 B1 175.69(14) . . . . ?
C40 C36 C37 C38 177.36(14) . . . . ?
C44 C45 C60 C61 120.01(16) . . . . ?
C44 C45 C60 C63 0.06(18) . . . . ?
C44 C45 C60 C62 -121.54(17) . . . . ?
C9 C4 C5 C6 0.05(16) . . . . ?
C9 C1 C2 C72 -178.25(12) . . . . ?
C9 C1 C75 C74 177.73(18) . . . . ?
C9 C8 C7 C6 -0.69(17) . . . . ?
C72 C2 C1 C75 1.29(18) . . . . ?
C72 C73 C74 C75 1.2(2) . . . . ?
C37 C36 C40 C41 55.46(16) . . . . ?
C37 C36 C40 C43 -63.45(17) . . . . ?
C37 C36 C40 C42 176.14(16) . . . . ?
C8 C9 C1 C75 -3.6(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 405 electrons were 
found in a volume of 1946Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4 EtOH per Formula Unit which account for 416 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.560 -0.179 -0.030 1946.1 404.6 '16 EtOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT410_dsbn1_0m            
;
PROBLEM: Short Intra H...H Contact  H29      ..H38      .       1.61 Ang.  
RESPONSE: Short-range electrostatic interaction induced by strong polarity
;
# end Validation Reply Form
