# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mj20569_0m
_database_code_depnum_ccdc_archive 'CCDC 2109359'
loop_
_audit_author_name
_audit_author_address
'Hongxiang Li'
;SIOC
China
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 B N S3'
_chemical_formula_sum            'C34 H24 B N S3'
_chemical_formula_weight         553.53
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.1902(3)
_cell_length_b                   10.2138(3)
_cell_length_c                   28.5888(8)
_cell_angle_alpha                88.437(2)
_cell_angle_beta                 86.185(2)
_cell_angle_gamma                69.035(2)
_cell_volume                     2772.38(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.875
_cell_measurement_theta_min      4.034
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1366 before and 0.0813 after correction. The Ratio of minimum to maximum transmission is 0.6710. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36406
_diffrn_reflns_point_group_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.946
_diffrn_reflns_theta_min         2.695
_diffrn_ambient_temperature      192.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.515
_reflns_Friedel_fraction_full    0.524
_reflns_Friedel_fraction_max     0.513
_reflns_number_gt                13197
_reflns_number_total             15955
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 3656 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.479(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         15955
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+0.6469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30),
  C33(H33), C34(H34), C39(H39), C44(H44), C45(H45), C48(H48), C49(H49),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C63(H63), C64(H64), C67(H67), C68(H68), N3(H3), C73(H73), C78(H78), C79(H79),
 C82(H82), C83(H83), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C92(H92), C93(H93), C97(H97), C98(H98), C101(H101), C102(H102), N4(H4),
 C107(H107), C112(H112), C113(H113), C116(H116), C117(H117), C119(H119),
 C120(H120), C121(H121), C122(H122), C123(H123), C124(H124), C126(H126),
 C127(H127), C131(H131), C132(H132), C135(H135), C136(H136)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C32(H32A,H32B,H32C), C47(H47A,H47B,H47C), C66(H66A,H66B,
 H66C), C81(H81A,H81B,H81C), C100(H10A,H10B,H10C), C115(H11A,H11B,H11C),
 C134(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84606(14) 0.37476(15) 0.26464(5) 0.0399(3) Uani 1 1 d . . . . .
S2 S 0.6874(3) 0.8723(3) 0.55251(8) 0.0920(8) Uani 1 1 d . . . . .
S3 S 0.66668(16) -0.17677(17) -0.15368(5) 0.0493(4) Uani 1 1 d . . . . .
N1 N 1.1357(5) -0.0235(5) 0.19608(16) 0.0388(11) Uani 1 1 d . . . . .
H1 H 1.193670 -0.100509 0.182370 0.047 Uiso 1 1 calc R . . . .
C1 C 0.9523(5) 0.2253(6) 0.23601(19) 0.0350(12) Uani 1 1 d . . . . .
C2 C 0.9197(6) 0.1776(6) 0.19277(19) 0.0347(12) Uani 1 1 d . . . . .
C3 C 1.0128(6) 0.0517(6) 0.17382(19) 0.0358(12) Uani 1 1 d . . . . .
C4 C 1.0711(5) 0.1509(6) 0.26044(19) 0.0345(12) Uani 1 1 d . . . . .
C5 C 1.0703(6) 0.2208(6) 0.3029(2) 0.0398(13) Uani 1 1 d . . . . .
H5 H 1.143112 0.186381 0.324064 0.048 Uiso 1 1 calc R . . . .
C6 C 0.9564(6) 0.3414(6) 0.3108(2) 0.0388(13) Uani 1 1 d . . . . .
C7 C 0.9232(6) 0.4335(6) 0.3494(2) 0.0407(13) Uani 1 1 d . . . . .
C8 C 0.8906(6) 0.5126(7) 0.3816(2) 0.0437(14) Uani 1 1 d . . . . .
C9 C 0.8478(6) 0.5999(7) 0.4227(2) 0.0437(14) Uani 1 1 d . . . . .
C10 C 0.7666(7) 0.7415(7) 0.4198(2) 0.0545(16) Uani 1 1 d . . . . .
H10 H 0.742482 0.783814 0.390004 0.065 Uiso 1 1 calc R . . . .
C11 C 0.7208(7) 0.8211(7) 0.4600(3) 0.0604(18) Uani 1 1 d . . . . .
H11 H 0.666998 0.918309 0.457576 0.072 Uiso 1 1 calc R . . . .
C12 C 0.7524(7) 0.7613(8) 0.5037(2) 0.0531(17) Uani 1 1 d . . . . .
C13 C 0.6852(15) 0.7628(14) 0.5980(3) 0.138(5) Uani 1 1 d . . . . .
H13A H 0.612738 0.722363 0.594017 0.207 Uiso 1 1 calc GR . . . .
H13B H 0.664155 0.815299 0.627448 0.207 Uiso 1 1 calc GR . . . .
H13C H 0.777393 0.687402 0.598837 0.207 Uiso 1 1 calc GR . . . .
C14 C 0.8356(7) 0.6222(7) 0.5068(2) 0.0552(16) Uani 1 1 d . . . . .
H14 H 0.860758 0.581000 0.536639 0.066 Uiso 1 1 calc R . . . .
C15 C 0.8830(7) 0.5418(7) 0.4669(2) 0.0497(15) Uani 1 1 d . . . . .
H15 H 0.940381 0.445688 0.469518 0.060 Uiso 1 1 calc R . . . .
C16 C 1.3156(6) -0.0832(6) 0.2597(2) 0.0394(13) Uani 1 1 d . . . . .
C17 C 1.3653(6) -0.2281(6) 0.2543(2) 0.0414(14) Uani 1 1 d . . . . .
H17 H 1.310407 -0.269062 0.238539 0.050 Uiso 1 1 calc R . . . .
C18 C 1.4916(6) -0.3146(7) 0.2710(2) 0.0474(15) Uani 1 1 d . . . . .
H18 H 1.522988 -0.413117 0.266473 0.057 Uiso 1 1 calc R . . . .
C19 C 1.5723(6) -0.2560(7) 0.2946(2) 0.0489(15) Uani 1 1 d . . . . .
H19 H 1.660141 -0.314186 0.305715 0.059 Uiso 1 1 calc R . . . .
C20 C 1.5244(6) -0.1134(7) 0.3017(2) 0.0495(15) Uani 1 1 d . . . . .
H20 H 1.578207 -0.073346 0.318440 0.059 Uiso 1 1 calc R . . . .
C21 C 1.3973(6) -0.0278(6) 0.2844(2) 0.0407(13) Uani 1 1 d . . . . .
H21 H 1.365384 0.070452 0.289567 0.049 Uiso 1 1 calc R . . . .
C22 C 0.9835(6) -0.0015(6) 0.1325(2) 0.0397(13) Uani 1 1 d . . . . .
H22 H 1.048664 -0.085800 0.119149 0.048 Uiso 1 1 calc R . . . .
C23 C 0.8587(6) 0.0699(7) 0.1112(2) 0.0417(14) Uani 1 1 d . . . . .
C24 C 0.7661(6) 0.1967(6) 0.1300(2) 0.0454(15) Uani 1 1 d . . . . .
H24 H 0.681491 0.246176 0.115183 0.054 Uiso 1 1 calc R . . . .
C25 C 0.7964(6) 0.2500(6) 0.1695(2) 0.0404(14) Uani 1 1 d . . . . .
H25 H 0.733284 0.337208 0.181503 0.048 Uiso 1 1 calc R . . . .
C26 C 0.8251(7) 0.0142(7) 0.0697(2) 0.0460(15) Uani 1 1 d . . . . .
C27 C 0.7902(6) -0.0261(7) 0.0355(2) 0.0444(14) Uani 1 1 d . . . . .
C28 C 0.7559(6) -0.0676(6) -0.0081(2) 0.0410(13) Uani 1 1 d . . . . .
C29 C 0.6164(6) -0.0280(7) -0.0202(2) 0.0476(15) Uani 1 1 d . . . . .
H29 H 0.542498 0.022423 0.001688 0.057 Uiso 1 1 calc R . . . .
C30 C 0.5837(6) -0.0610(7) -0.0637(2) 0.0460(14) Uani 1 1 d . . . . .
H30 H 0.488088 -0.034048 -0.071195 0.055 Uiso 1 1 calc R . . . .
C31 C 0.6905(6) -0.1332(6) -0.09621(19) 0.0369(12) Uani 1 1 d . . . . .
C32 C 0.4807(8) -0.1251(11) -0.1543(3) 0.094(3) Uani 1 1 d . . . . .
H32A H 0.456012 -0.152641 -0.184067 0.140 Uiso 1 1 calc GR . . . .
H32B H 0.437518 -0.023117 -0.150720 0.140 Uiso 1 1 calc GR . . . .
H32C H 0.445881 -0.171002 -0.128325 0.140 Uiso 1 1 calc GR . . . .
C33 C 0.8300(6) -0.1743(6) -0.0842(2) 0.0399(13) Uani 1 1 d . . . . .
H33 H 0.903924 -0.224578 -0.106173 0.048 Uiso 1 1 calc R . . . .
C34 C 0.8616(6) -0.1424(6) -0.0408(2) 0.0400(13) Uani 1 1 d . . . . .
H34 H 0.957172 -0.172008 -0.033101 0.048 Uiso 1 1 calc R . . . .
B1 B 1.1745(6) 0.0148(7) 0.2393(2) 0.0352(14) Uani 1 1 d . . . . .
S4 S 0.87908(14) -0.12000(15) 0.26824(5) 0.0432(4) Uani 1 1 d . . . . .
S5 S 0.69091(16) 0.34644(19) 0.56440(6) 0.0530(4) Uani 1 1 d . . . . .
S6 S 0.64652(18) -0.70935(18) -0.13527(6) 0.0577(5) Uani 1 1 d . . . . .
N2 N 1.1341(5) -0.5506(5) 0.21280(16) 0.0364(10) Uani 1 1 d . . . . .
H2 H 1.209265 -0.588454 0.193854 0.044 Uiso 1 1 d R . . . .
C35 C 0.9727(5) -0.2814(6) 0.24458(19) 0.0354(12) Uani 1 1 d . . . . .
C36 C 0.9434(5) -0.3302(6) 0.2011(2) 0.0362(12) Uani 1 1 d . . . . .
C37 C 1.0226(5) -0.4680(6) 0.18640(19) 0.0354(12) Uani 1 1 d . . . . .
C38 C 1.0796(6) -0.3629(6) 0.27252(19) 0.0380(13) Uani 1 1 d . . . . .
C39 C 1.0807(6) -0.2872(6) 0.3137(2) 0.0416(13) Uani 1 1 d . . . . .
H39 H 1.146951 -0.324587 0.336885 0.050 Uiso 1 1 calc R . . . .
C40 C 0.9790(6) -0.1571(7) 0.3170(2) 0.0434(14) Uani 1 1 d . . . . .
C41 C 0.9451(7) -0.0616(7) 0.3546(2) 0.0479(15) Uani 1 1 d . . . . .
C42 C 0.9082(6) 0.0142(7) 0.3882(2) 0.0476(15) Uani 1 1 d . . . . .
C43 C 0.8573(7) 0.0987(7) 0.4298(2) 0.0481(15) Uani 1 1 d . . . . .
C44 C 0.7601(6) 0.2333(7) 0.4276(2) 0.0484(15) Uani 1 1 d . . . . .
H44 H 0.729106 0.272465 0.398027 0.058 Uiso 1 1 calc R . . . .
C45 C 0.7067(6) 0.3125(7) 0.4676(2) 0.0489(15) Uani 1 1 d . . . . .
H45 H 0.639280 0.404672 0.465390 0.059 Uiso 1 1 calc R . . . .
C46 C 0.7519(6) 0.2571(6) 0.5109(2) 0.0419(14) Uani 1 1 d . . . . .
C47 C 0.5541(7) 0.5073(7) 0.5472(3) 0.0598(17) Uani 1 1 d . . . . .
H47A H 0.594994 0.559173 0.524993 0.090 Uiso 1 1 calc GR . . . .
H47B H 0.512422 0.564939 0.574958 0.090 Uiso 1 1 calc GR . . . .
H47C H 0.481137 0.484594 0.532228 0.090 Uiso 1 1 calc GR . . . .
C48 C 0.8495(6) 0.1221(7) 0.5135(2) 0.0504(15) Uani 1 1 d . . . . .
H48 H 0.880132 0.083239 0.543197 0.061 Uiso 1 1 calc R . . . .
C49 C 0.9027(7) 0.0434(7) 0.4734(2) 0.0532(16) Uani 1 1 d . . . . .
H49 H 0.970513 -0.048629 0.475655 0.064 Uiso 1 1 calc R . . . .
C50 C 1.3124(6) -0.6044(6) 0.27680(19) 0.0357(12) Uani 1 1 d . . . . .
C51 C 1.3247(6) -0.6216(6) 0.3249(2) 0.0413(13) Uani 1 1 d . . . . .
H51 H 1.245033 -0.575442 0.345388 0.050 Uiso 1 1 calc R . . . .
C52 C 1.4498(6) -0.7041(6) 0.3439(2) 0.0464(14) Uani 1 1 d . . . . .
H52 H 1.455116 -0.713152 0.376946 0.056 Uiso 1 1 calc R . . . .
C53 C 1.5664(7) -0.7731(7) 0.3147(2) 0.0495(16) Uani 1 1 d . . . . .
H53 H 1.651915 -0.830536 0.327484 0.059 Uiso 1 1 calc R . . . .
C54 C 1.5581(6) -0.7581(6) 0.2667(2) 0.0439(14) Uani 1 1 d . . . . .
H54 H 1.638071 -0.805151 0.246469 0.053 Uiso 1 1 calc R . . . .
C55 C 1.4331(6) -0.6745(6) 0.2481(2) 0.0379(13) Uani 1 1 d . . . . .
H55 H 1.429105 -0.664413 0.215073 0.046 Uiso 1 1 calc R . . . .
C56 C 0.9917(6) -0.5231(6) 0.14623(19) 0.0354(12) Uani 1 1 d . . . . .
H56 H 1.043572 -0.617600 0.137593 0.042 Uiso 1 1 calc R . . . .
C57 C 0.8848(6) -0.4396(6) 0.1187(2) 0.0392(13) Uani 1 1 d . . . . .
C58 C 0.8078(6) -0.3002(6) 0.1324(2) 0.0429(14) Uani 1 1 d . . . . .
H58 H 0.736037 -0.241968 0.113593 0.052 Uiso 1 1 calc R . . . .
C59 C 0.8355(6) -0.2477(6) 0.1727(2) 0.0444(14) Uani 1 1 d . . . . .
H59 H 0.781100 -0.154166 0.181715 0.053 Uiso 1 1 calc R . . . .
C60 C 0.8533(6) -0.4914(6) 0.0763(2) 0.0412(14) Uani 1 1 d . . . . .
C61 C 0.8237(6) -0.5253(7) 0.0396(2) 0.0441(14) Uani 1 1 d . . . . .
C62 C 0.7853(6) -0.5665(6) -0.0031(2) 0.0388(13) Uani 1 1 d . . . . .
C63 C 0.8166(6) -0.7063(7) -0.0138(2) 0.0474(15) Uani 1 1 d . . . . .
H63 H 0.869569 -0.776259 0.007128 0.057 Uiso 1 1 calc R . . . .
C64 C 0.7732(6) -0.7467(6) -0.0536(2) 0.0470(14) Uani 1 1 d . . . . .
H64 H 0.794157 -0.843336 -0.059544 0.056 Uiso 1 1 calc R . . . .
C65 C 0.6978(6) -0.6450(6) -0.0855(2) 0.0419(14) Uani 1 1 d . . . . .
C66 C 0.5261(8) -0.5559(8) -0.1612(2) 0.066(2) Uani 1 1 d . . . . .
H66A H 0.488511 -0.582474 -0.188606 0.099 Uiso 1 1 calc GR . . . .
H66B H 0.575142 -0.491846 -0.170933 0.099 Uiso 1 1 calc GR . . . .
H66C H 0.448521 -0.509083 -0.138270 0.099 Uiso 1 1 calc GR . . . .
C67 C 0.6704(7) -0.5060(7) -0.0759(2) 0.0490(16) Uani 1 1 d . . . . .
H67 H 0.621621 -0.436228 -0.097621 0.059 Uiso 1 1 calc R . . . .
C68 C 0.7124(7) -0.4660(7) -0.0354(2) 0.0474(15) Uani 1 1 d . . . . .
H68 H 0.691517 -0.369413 -0.029377 0.057 Uiso 1 1 calc R . . . .
B2 B 1.1748(7) -0.5060(7) 0.2545(2) 0.0359(14) Uani 1 1 d . . . . .
S7 S 0.15642(14) 1.08648(15) 0.72069(5) 0.0421(3) Uani 1 1 d . . . . .
S8 S 0.3200(2) 0.5734(2) 0.43428(6) 0.0607(5) Uani 1 1 d . . . . .
S9 S 0.33410(15) 1.63205(17) 1.13932(5) 0.0468(4) Uani 1 1 d . . . . .
N3 N -0.1387(5) 1.4846(5) 0.78761(17) 0.0403(11) Uani 1 1 d . . . . .
H3 H -0.196609 1.562969 0.800546 0.048 Uiso 1 1 calc R . . . .
C69 C 0.0463(6) 1.2377(6) 0.7485(2) 0.0372(12) Uani 1 1 d . . . . .
C70 C 0.0749(6) 1.2851(6) 0.7927(2) 0.0384(13) Uani 1 1 d . . . . .
C71 C -0.0204(6) 1.4107(6) 0.8117(2) 0.0385(13) Uani 1 1 d . . . . .
C72 C -0.0704(6) 1.3090(6) 0.72344(19) 0.0358(12) Uani 1 1 d . . . . .
C73 C -0.0670(6) 1.2388(6) 0.6810(2) 0.0371(12) Uani 1 1 d . . . . .
H73 H -0.137867 1.272611 0.659080 0.045 Uiso 1 1 calc R . . . .
C74 C 0.0465(6) 1.1192(6) 0.6744(2) 0.0413(13) Uani 1 1 d . . . . .
C75 C 0.0860(6) 1.0247(6) 0.6358(2) 0.0440(14) Uani 1 1 d . . . . .
C76 C 0.1259(6) 0.9430(6) 0.6040(2) 0.0439(14) Uani 1 1 d . . . . .
C77 C 0.1742(6) 0.8539(6) 0.5638(2) 0.0405(13) Uani 1 1 d . . . . .
C78 C 0.1168(7) 0.7542(7) 0.5535(2) 0.0505(15) Uani 1 1 d . . . . .
H78 H 0.044644 0.742638 0.574135 0.061 Uiso 1 1 calc R . . . .
C79 C 0.1622(7) 0.6719(7) 0.5142(2) 0.0511(15) Uani 1 1 d . . . . .
H79 H 0.121350 0.604348 0.508021 0.061 Uiso 1 1 calc R . . . .
C80 C 0.2685(6) 0.6869(6) 0.4830(2) 0.0430(14) Uani 1 1 d . . . . .
C81 C 0.4331(10) 0.6378(10) 0.3994(3) 0.088(3) Uani 1 1 d . . . . .
H81A H 0.472935 0.576038 0.372340 0.133 Uiso 1 1 calc GR . . . .
H81B H 0.509450 0.640538 0.417970 0.133 Uiso 1 1 calc GR . . . .
H81C H 0.379876 0.732533 0.388348 0.133 Uiso 1 1 calc GR . . . .
C82 C 0.3302(7) 0.7821(6) 0.4940(2) 0.0498(15) Uani 1 1 d . . . . .
H82 H 0.405589 0.790435 0.474261 0.060 Uiso 1 1 calc R . . . .
C83 C 0.2827(6) 0.8651(6) 0.5334(2) 0.0463(14) Uani 1 1 d . . . . .
H83 H 0.324870 0.931269 0.539956 0.056 Uiso 1 1 calc R . . . .
C84 C -0.3142(6) 1.5439(6) 0.7231(2) 0.0387(13) Uani 1 1 d . . . . .
C85 C -0.3960(6) 1.4895(7) 0.6980(2) 0.0481(15) Uani 1 1 d . . . . .
H85 H -0.363631 1.391524 0.692389 0.058 Uiso 1 1 calc R . . . .
C86 C -0.5241(7) 1.5751(8) 0.6811(2) 0.0567(17) Uani 1 1 d . . . . .
H86 H -0.579103 1.534751 0.665106 0.068 Uiso 1 1 calc R . . . .
C87 C -0.5710(7) 1.7189(8) 0.6875(3) 0.0602(18) Uani 1 1 d . . . . .
H87 H -0.657162 1.777490 0.675353 0.072 Uiso 1 1 calc R . . . .
C88 C -0.4929(7) 1.7758(8) 0.7113(2) 0.0562(17) Uani 1 1 d . . . . .
H88 H -0.524855 1.874322 0.715738 0.067 Uiso 1 1 calc R . . . .
C89 C -0.3664(6) 1.6901(7) 0.7291(2) 0.0451(14) Uani 1 1 d . . . . .
H89 H -0.313974 1.731764 0.745832 0.054 Uiso 1 1 calc R . . . .
C90 C 0.0067(7) 1.4599(7) 0.8535(2) 0.0450(14) Uani 1 1 d . . . . .
H90 H -0.060018 1.543251 0.866889 0.054 Uiso 1 1 calc R . . . .
C91 C 0.1289(7) 1.3901(7) 0.8760(2) 0.0435(14) Uani 1 1 d . . . . .
C92 C 0.2232(7) 1.2649(7) 0.8571(2) 0.0495(16) Uani 1 1 d . . . . .
H92 H 0.307305 1.215916 0.872184 0.059 Uiso 1 1 calc R . . . .
C93 C 0.1959(6) 1.2122(7) 0.8172(2) 0.0465(15) Uani 1 1 d . . . . .
H93 H 0.259404 1.124640 0.805627 0.056 Uiso 1 1 calc R . . . .
C94 C 0.1612(7) 1.4453(7) 0.9174(2) 0.0473(15) Uani 1 1 d . . . . .
C95 C 0.1951(7) 1.4858(7) 0.9519(2) 0.0488(15) Uani 1 1 d . . . . .
C96 C 0.2330(7) 1.5274(7) 0.9952(2) 0.0437(14) Uani 1 1 d . . . . .
C97 C 0.1283(6) 1.6031(6) 1.0285(2) 0.0416(13) Uani 1 1 d . . . . .
H97 H 0.032124 1.632369 1.021606 0.050 Uiso 1 1 calc R . . . .
C98 C 0.1636(6) 1.6357(6) 1.0713(2) 0.0387(13) Uani 1 1 d . . . . .
H98 H 0.091285 1.688433 1.093338 0.046 Uiso 1 1 calc R . . . .
C99 C 0.3025(6) 1.5927(6) 1.0826(2) 0.0373(12) Uani 1 1 d . . . . .
C100 C 0.5163(7) 1.5994(9) 1.1368(3) 0.074(2) Uani 1 1 d . . . . .
H10A H 0.541352 1.649023 1.109893 0.112 Uiso 1 1 calc GR . . . .
H10B H 0.568345 1.498490 1.133515 0.112 Uiso 1 1 calc GR . . . .
H10C H 0.540545 1.632595 1.165730 0.112 Uiso 1 1 calc GR . . . .
C101 C 0.4091(6) 1.5182(7) 1.0494(2) 0.0465(15) Uani 1 1 d . . . . .
H101 H 0.505339 1.489578 1.056228 0.056 Uiso 1 1 calc R . . . .
C102 C 0.3716(6) 1.4872(7) 1.0067(2) 0.0496(15) Uani 1 1 d . . . . .
H102 H 0.443832 1.436291 0.984350 0.059 Uiso 1 1 calc R . . . .
B3 B -0.1761(7) 1.4475(7) 0.7445(2) 0.0379(14) Uani 1 1 d . . . . .
S10 S 0.14995(15) 0.58236(15) 0.73864(6) 0.0458(4) Uani 1 1 d . . . . .
S11 S 0.3719(2) 0.1034(2) 0.44570(6) 0.0655(5) Uani 1 1 d . . . . .
S12 S 0.37189(16) 1.18298(17) 1.13761(6) 0.0515(4) Uani 1 1 d . . . . .
N4 N -0.1154(5) 1.0163(5) 0.78860(16) 0.0395(11) Uani 1 1 d . . . . .
H4 H -0.164068 1.103106 0.797242 0.047 Uiso 1 1 calc R . . . .
C103 C 0.0493(6) 0.7469(6) 0.7608(2) 0.0399(13) Uani 1 1 d . . . . .
C104 C 0.0741(6) 0.8005(6) 0.8040(2) 0.0400(13) Uani 1 1 d . . . . .
C105 C -0.0084(6) 0.9393(6) 0.8166(2) 0.0361(12) Uani 1 1 d . . . . .
C106 C -0.0555(6) 0.8219(6) 0.7316(2) 0.0382(13) Uani 1 1 d . . . . .
C107 C -0.0516(6) 0.7430(7) 0.6911(2) 0.0443(14) Uani 1 1 d . . . . .
H107 H -0.115543 0.777230 0.667027 0.053 Uiso 1 1 calc R . . . .
C108 C 0.0520(6) 0.6136(6) 0.6898(2) 0.0434(14) Uani 1 1 d . . . . .
C109 C 0.0911(7) 0.5140(7) 0.6529(2) 0.0480(15) Uani 1 1 d . . . . .
C110 C 0.1289(7) 0.4335(6) 0.6204(2) 0.0451(14) Uani 1 1 d . . . . .
C111 C 0.1807(6) 0.3478(6) 0.5799(2) 0.0399(13) Uani 1 1 d . . . . .
C112 C 0.0991(6) 0.3008(6) 0.5536(2) 0.0440(13) Uani 1 1 d . . . . .
H112 H 0.003226 0.320632 0.563682 0.053 Uiso 1 1 calc R . . . .
C113 C 0.1511(6) 0.2261(6) 0.5132(2) 0.0469(14) Uani 1 1 d . . . . .
H113 H 0.091653 0.194530 0.495927 0.056 Uiso 1 1 calc R . . . .
C114 C 0.2918(6) 0.1962(6) 0.4971(2) 0.0466(14) Uani 1 1 d . . . . .
C115 C 0.2291(9) 0.0847(10) 0.4171(3) 0.089(3) Uani 1 1 d . . . . .
H11A H 0.262709 0.044153 0.385930 0.134 Uiso 1 1 calc GR . . . .
H11B H 0.155029 0.176921 0.413926 0.134 Uiso 1 1 calc GR . . . .
H11C H 0.191195 0.022870 0.435696 0.134 Uiso 1 1 calc GR . . . .
C116 C 0.3768(7) 0.2398(7) 0.5244(2) 0.0547(16) Uani 1 1 d . . . . .
H116 H 0.473408 0.217411 0.514889 0.066 Uiso 1 1 calc R . . . .
C117 C 0.3238(6) 0.3138(7) 0.5645(2) 0.0527(15) Uani 1 1 d . . . . .
H117 H 0.383640 0.343050 0.582431 0.063 Uiso 1 1 calc R . . . .
C118 C -0.2896(6) 1.0580(6) 0.7241(2) 0.0397(13) Uani 1 1 d . . . . .
C119 C -0.3043(6) 1.0613(7) 0.6755(2) 0.0465(14) Uani 1 1 d . . . . .
H119 H -0.225063 1.009339 0.655669 0.056 Uiso 1 1 calc R . . . .
C120 C -0.4282(7) 1.1362(7) 0.6551(2) 0.0560(17) Uani 1 1 d . . . . .
H120 H -0.432882 1.137515 0.622040 0.067 Uiso 1 1 calc R . . . .
C121 C -0.5472(7) 1.2103(8) 0.6839(3) 0.0559(17) Uani 1 1 d . . . . .
H121 H -0.634117 1.259646 0.670384 0.067 Uiso 1 1 calc R . . . .
C122 C -0.5378(7) 1.2116(7) 0.7315(2) 0.0555(17) Uani 1 1 d . . . . .
H122 H -0.617396 1.264565 0.750915 0.067 Uiso 1 1 calc R . . . .
C123 C -0.4119(7) 1.1352(7) 0.7512(2) 0.0488(15) Uani 1 1 d . . . . .
H123 H -0.408312 1.135192 0.784298 0.059 Uiso 1 1 calc R . . . .
C124 C 0.0211(6) 0.9969(6) 0.8569(2) 0.0402(13) Uani 1 1 d . . . . .
H124 H -0.028368 1.093043 0.863985 0.048 Uiso 1 1 calc R . . . .
C125 C 0.1221(6) 0.9148(7) 0.8864(2) 0.0433(14) Uani 1 1 d . . . . .
C126 C 0.1959(7) 0.7744(7) 0.8753(2) 0.0497(15) Uani 1 1 d . . . . .
H126 H 0.261395 0.716355 0.896083 0.060 Uiso 1 1 calc R . . . .
C127 C 0.1746(6) 0.7198(7) 0.8345(2) 0.0475(15) Uani 1 1 d . . . . .
H127 H 0.229039 0.625240 0.826786 0.057 Uiso 1 1 calc R . . . .
C128 C 0.1498(6) 0.9700(7) 0.9286(2) 0.0454(15) Uani 1 1 d . . . . .
C129 C 0.1790(6) 1.0057(7) 0.9649(2) 0.0439(14) Uani 1 1 d . . . . .
C130 C 0.2201(6) 1.0461(6) 1.0078(2) 0.0419(14) Uani 1 1 d . . . . .
C131 C 0.2939(6) 0.9449(7) 1.0397(2) 0.0463(14) Uani 1 1 d . . . . .
H131 H 0.312343 0.848661 1.033880 0.056 Uiso 1 1 calc R . . . .
C132 C 0.3402(6) 0.9827(6) 1.0793(2) 0.0448(14) Uani 1 1 d . . . . .
H132 H 0.390910 0.912274 1.100457 0.054 Uiso 1 1 calc R . . . .
C133 C 0.3136(6) 1.1235(6) 1.0889(2) 0.0395(13) Uani 1 1 d . . . . .
C134 C 0.4977(7) 1.0303(7) 1.1606(2) 0.0545(17) Uani 1 1 d . . . . .
H13D H 0.570759 0.985314 1.136124 0.082 Uiso 1 1 calc GR . . . .
H13E H 0.451217 0.965144 1.171643 0.082 Uiso 1 1 calc GR . . . .
H13F H 0.540619 1.056005 1.186888 0.082 Uiso 1 1 calc GR . . . .
C135 C 0.2374(6) 1.2244(6) 1.0576(2) 0.0451(14) Uani 1 1 d . . . . .
H135 H 0.217098 1.320825 1.063780 0.054 Uiso 1 1 calc R . . . .
C136 C 0.1909(6) 1.1863(6) 1.0178(2) 0.0454(14) Uani 1 1 d . . . . .
H136 H 0.138261 1.256706 0.996995 0.055 Uiso 1 1 calc R . . . .
B4 B -0.1541(7) 0.9690(7) 0.7474(2) 0.0379(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.714(6) . ?
S1 C6 1.738(6) . ?
S2 C12 1.760(7) . ?
S2 C13 1.697(12) . ?
S3 C31 1.768(5) . ?
S3 C32 1.778(7) . ?
N1 H1 0.8800 . ?
N1 C3 1.398(7) . ?
N1 B1 1.428(7) . ?
C1 C2 1.442(7) . ?
C1 C4 1.399(7) . ?
C2 C3 1.394(8) . ?
C2 C25 1.410(7) . ?
C3 C22 1.407(8) . ?
C4 C5 1.422(8) . ?
C4 B1 1.523(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(8) . ?
C6 C7 1.412(8) . ?
C7 C8 1.191(8) . ?
C8 C9 1.442(8) . ?
C9 C10 1.390(9) . ?
C9 C15 1.394(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(10) . ?
C12 C14 1.374(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.380(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(8) . ?
C16 C21 1.396(8) . ?
C16 B1 1.569(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.391(8) . ?
C23 C24 1.397(8) . ?
C23 C26 1.443(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.192(8) . ?
C27 C28 1.432(8) . ?
C28 C29 1.397(8) . ?
C28 C34 1.390(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(8) . ?
C31 C33 1.395(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.379(8) . ?
C34 H34 0.9500 . ?
S4 C35 1.713(6) . ?
S4 C40 1.735(6) . ?
S5 C46 1.761(6) . ?
S5 C47 1.815(7) . ?
S6 C65 1.767(6) . ?
S6 C66 1.787(7) . ?
N2 H2 0.8800 . ?
N2 C37 1.402(6) . ?
N2 B2 1.425(8) . ?
C35 C36 1.440(8) . ?
C35 C38 1.395(7) . ?
C36 C37 1.409(8) . ?
C36 C59 1.413(7) . ?
C37 C56 1.394(7) . ?
C38 C39 1.429(8) . ?
C38 B2 1.517(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.363(8) . ?
C40 C41 1.410(8) . ?
C41 C42 1.204(9) . ?
C42 C43 1.442(9) . ?
C43 C44 1.380(9) . ?
C43 C49 1.395(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(8) . ?
C46 C48 1.385(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.382(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(8) . ?
C50 C55 1.402(8) . ?
C50 B2 1.568(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.396(7) . ?
C57 C58 1.410(8) . ?
C57 C60 1.436(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.370(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.202(8) . ?
C61 C62 1.426(8) . ?
C62 C63 1.384(8) . ?
C62 C68 1.395(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.373(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.405(8) . ?
C65 C67 1.376(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C68 1.384(8) . ?
C68 H68 0.9500 . ?
S7 C69 1.728(6) . ?
S7 C74 1.739(6) . ?
S8 C80 1.766(6) . ?
S8 C81 1.764(8) . ?
S9 C99 1.759(6) . ?
S9 C100 1.762(7) . ?
N3 H3 0.8800 . ?
N3 C71 1.389(7) . ?
N3 B3 1.413(8) . ?
C69 C70 1.448(8) . ?
C69 C72 1.387(8) . ?
C70 C71 1.401(8) . ?
C70 C93 1.413(8) . ?
C71 C90 1.389(8) . ?
C72 C73 1.419(8) . ?
C72 B3 1.548(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.355(8) . ?
C74 C75 1.426(8) . ?
C75 C76 1.198(8) . ?
C76 C77 1.433(8) . ?
C77 C78 1.390(9) . ?
C77 C83 1.396(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.375(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.404(9) . ?
C80 C82 1.385(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 0.9500 . ?
C82 C83 1.381(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.396(8) . ?
C84 C89 1.406(9) . ?
C84 B3 1.554(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.395(9) . ?
C86 H86 0.9500 . ?
C86 C87 1.385(10) . ?
C87 H87 0.9500 . ?
C87 C88 1.364(10) . ?
C88 H88 0.9500 . ?
C88 C89 1.394(9) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.385(9) . ?
C91 C92 1.392(9) . ?
C91 C94 1.433(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.360(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.195(9) . ?
C95 C96 1.440(8) . ?
C96 C97 1.399(8) . ?
C96 C102 1.383(8) . ?
C97 H97 0.9500 . ?
C97 C98 1.379(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.382(8) . ?
C99 C101 1.403(8) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C102 1.381(8) . ?
C102 H102 0.9500 . ?
S10 C103 1.737(6) . ?
S10 C108 1.727(6) . ?
S11 C114 1.756(6) . ?
S11 C115 1.785(9) . ?
S12 C133 1.753(6) . ?
S12 C134 1.770(6) . ?
N4 H4 0.8800 . ?
N4 C105 1.384(7) . ?
N4 B4 1.416(8) . ?
C103 C104 1.436(8) . ?
C103 C106 1.387(8) . ?
C104 C105 1.408(8) . ?
C104 C127 1.403(8) . ?
C105 C124 1.404(8) . ?
C106 C107 1.420(8) . ?
C106 B4 1.539(9) . ?
C107 H107 0.9500 . ?
C107 C108 1.364(8) . ?
C108 C109 1.421(8) . ?
C109 C110 1.206(9) . ?
C110 C111 1.424(8) . ?
C111 C112 1.370(8) . ?
C111 C117 1.415(8) . ?
C112 H112 0.9500 . ?
C112 C113 1.369(8) . ?
C113 H113 0.9500 . ?
C113 C114 1.402(8) . ?
C114 C116 1.395(9) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 H116 0.9500 . ?
C116 C117 1.360(9) . ?
C117 H117 0.9500 . ?
C118 C119 1.407(8) . ?
C118 C123 1.406(8) . ?
C118 B4 1.538(9) . ?
C119 H119 0.9500 . ?
C119 C120 1.378(9) . ?
C120 H120 0.9500 . ?
C120 C121 1.400(10) . ?
C121 H121 0.9500 . ?
C121 C122 1.371(10) . ?
C122 H122 0.9500 . ?
C122 C123 1.389(9) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C124 C125 1.392(8) . ?
C125 C126 1.394(9) . ?
C125 C128 1.431(8) . ?
C126 H126 0.9500 . ?
C126 C127 1.367(9) . ?
C127 H127 0.9500 . ?
C128 C129 1.200(8) . ?
C129 C130 1.438(8) . ?
C130 C131 1.397(8) . ?
C130 C136 1.387(8) . ?
C131 H131 0.9500 . ?
C131 C132 1.370(8) . ?
C132 H132 0.9500 . ?
C132 C133 1.396(8) . ?
C133 C135 1.391(8) . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C135 H135 0.9500 . ?
C135 C136 1.378(8) . ?
C136 H136 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C6 92.0(3) . . ?
C13 S2 C12 104.6(5) . . ?
C31 S3 C32 102.7(3) . . ?
C3 N1 H1 117.4 . . ?
C3 N1 B1 125.1(5) . . ?
B1 N1 H1 117.4 . . ?
C2 C1 S1 124.0(4) . . ?
C4 C1 S1 112.5(4) . . ?
C4 C1 C2 123.5(5) . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 C25 118.5(5) . . ?
C25 C2 C1 123.1(5) . . ?
N1 C3 C22 119.4(5) . . ?
C2 C3 N1 120.1(5) . . ?
C2 C3 C22 120.5(5) . . ?
C1 C4 C5 110.4(5) . . ?
C1 C4 B1 118.2(5) . . ?
C5 C4 B1 131.4(5) . . ?
C4 C5 H5 122.6 . . ?
C6 C5 C4 114.7(5) . . ?
C6 C5 H5 122.6 . . ?
C5 C6 S1 110.4(4) . . ?
C5 C6 C7 128.9(5) . . ?
C7 C6 S1 120.6(5) . . ?
C8 C7 C6 177.8(6) . . ?
C7 C8 C9 175.3(7) . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 C15 118.4(6) . . ?
C15 C9 C8 120.2(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 S2 117.0(5) . . ?
C14 C12 S2 123.8(6) . . ?
C14 C12 C11 119.2(6) . . ?
S2 C13 H13A 109.5 . . ?
S2 C13 H13B 109.5 . . ?
S2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14 119.8 . . ?
C12 C14 C15 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C9 C15 H15 119.6 . . ?
C14 C15 C9 120.9(6) . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C21 116.9(5) . . ?
C17 C16 B1 122.2(5) . . ?
C21 C16 B1 120.9(5) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(5) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.4(6) . . ?
C20 C21 H21 119.3 . . ?
C3 C22 H22 120.2 . . ?
C23 C22 C3 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 C26 120.3(6) . . ?
C24 C23 C26 119.9(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C2 C25 H25 119.5 . . ?
C24 C25 C2 121.1(6) . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C23 176.4(7) . . ?
C26 C27 C28 174.4(7) . . ?
C29 C28 C27 121.3(6) . . ?
C34 C28 C27 120.7(5) . . ?
C34 C28 C29 118.0(5) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(6) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 S3 125.4(4) . . ?
C30 C31 C33 119.1(5) . . ?
C33 C31 S3 115.4(4) . . ?
S3 C32 H32A 109.5 . . ?
S3 C32 H32B 109.5 . . ?
S3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33 119.7 . . ?
C34 C33 C31 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C28 C34 H34 119.4 . . ?
C33 C34 C28 121.1(5) . . ?
C33 C34 H34 119.4 . . ?
N1 B1 C4 114.6(5) . . ?
N1 B1 C16 118.4(5) . . ?
C4 B1 C16 127.0(5) . . ?
C35 S4 C40 91.7(3) . . ?
C46 S5 C47 103.1(3) . . ?
C65 S6 C66 103.8(3) . . ?
C37 N2 H2 109.0 . . ?
C37 N2 B2 124.8(5) . . ?
B2 N2 H2 109.1 . . ?
C36 C35 S4 124.1(4) . . ?
C38 C35 S4 112.8(4) . . ?
C38 C35 C36 123.1(5) . . ?
C37 C36 C35 119.0(5) . . ?
C37 C36 C59 117.7(5) . . ?
C59 C36 C35 123.2(5) . . ?
N2 C37 C36 119.1(5) . . ?
C56 C37 N2 119.8(5) . . ?
C56 C37 C36 121.1(5) . . ?
C35 C38 C39 110.0(5) . . ?
C35 C38 B2 118.1(5) . . ?
C39 C38 B2 131.8(5) . . ?
C38 C39 H39 122.7 . . ?
C40 C39 C38 114.6(5) . . ?
C40 C39 H39 122.7 . . ?
C39 C40 S4 110.8(4) . . ?
C39 C40 C41 128.5(6) . . ?
C41 C40 S4 120.6(5) . . ?
C42 C41 C40 174.2(7) . . ?
C41 C42 C43 175.5(7) . . ?
C44 C43 C42 121.3(6) . . ?
C44 C43 C49 118.5(6) . . ?
C49 C43 C42 120.1(6) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(6) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 S5 124.2(5) . . ?
C45 C46 C48 119.3(6) . . ?
C48 C46 S5 116.5(5) . . ?
S5 C47 H47A 109.5 . . ?
S5 C47 H47B 109.5 . . ?
S5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48 119.7 . . ?
C49 C48 C46 120.7(6) . . ?
C49 C48 H48 119.7 . . ?
C43 C49 H49 119.9 . . ?
C48 C49 C43 120.2(6) . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C55 116.6(5) . . ?
C51 C50 B2 123.1(5) . . ?
C55 C50 B2 120.2(5) . . ?
C50 C51 H51 119.0 . . ?
C50 C51 C52 122.1(6) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.9(5) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(6) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 119.1 . . ?
C54 C55 C50 121.8(5) . . ?
C54 C55 H55 119.1 . . ?
C37 C56 H56 120.0 . . ?
C37 C56 C57 120.1(5) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 119.1(5) . . ?
C56 C57 C60 121.6(5) . . ?
C58 C57 C60 119.4(5) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.7(5) . . ?
C59 C58 H58 119.7 . . ?
C36 C59 H59 119.4 . . ?
C58 C59 C36 121.3(6) . . ?
C58 C59 H59 119.4 . . ?
C61 C60 C57 175.4(6) . . ?
C60 C61 C62 178.4(7) . . ?
C63 C62 C61 121.5(5) . . ?
C63 C62 C68 117.9(5) . . ?
C68 C62 C61 120.6(6) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 121.9(6) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 119.9(6) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 S6 115.9(5) . . ?
C67 C65 S6 125.7(4) . . ?
C67 C65 C64 118.4(5) . . ?
S6 C66 H66A 109.5 . . ?
S6 C66 H66B 109.5 . . ?
S6 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67 119.3 . . ?
C65 C67 C68 121.3(5) . . ?
C68 C67 H67 119.3 . . ?
C62 C68 H68 119.7 . . ?
C67 C68 C62 120.5(6) . . ?
C67 C68 H68 119.7 . . ?
N2 B2 C38 115.4(5) . . ?
N2 B2 C50 118.5(5) . . ?
C38 B2 C50 126.1(5) . . ?
C69 S7 C74 90.8(3) . . ?
C81 S8 C80 103.8(4) . . ?
C99 S9 C100 104.2(3) . . ?
C71 N3 H3 116.5 . . ?
C71 N3 B3 127.0(5) . . ?
B3 N3 H3 116.5 . . ?
C70 C69 S7 123.4(4) . . ?
C72 C69 S7 112.5(4) . . ?
C72 C69 C70 124.2(5) . . ?
C71 C70 C69 118.6(5) . . ?
C71 C70 C93 118.1(5) . . ?
C93 C70 C69 123.2(5) . . ?
N3 C71 C70 118.8(5) . . ?
C90 C71 N3 121.6(5) . . ?
C90 C71 C70 119.6(5) . . ?
C69 C72 C73 111.0(5) . . ?
C69 C72 B3 117.3(5) . . ?
C73 C72 B3 131.7(5) . . ?
C72 C73 H73 123.0 . . ?
C74 C73 C72 114.0(5) . . ?
C74 C73 H73 123.0 . . ?
C73 C74 S7 111.7(4) . . ?
C73 C74 C75 129.4(6) . . ?
C75 C74 S7 118.8(5) . . ?
C76 C75 C74 176.7(7) . . ?
C75 C76 C77 175.7(7) . . ?
C78 C77 C76 122.3(6) . . ?
C78 C77 C83 117.6(5) . . ?
C83 C77 C76 120.2(6) . . ?
C77 C78 H78 119.3 . . ?
C79 C78 C77 121.5(6) . . ?
C79 C78 H78 119.3 . . ?
C78 C79 H79 119.7 . . ?
C78 C79 C80 120.5(6) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 S8 116.4(5) . . ?
C82 C80 S8 125.1(5) . . ?
C82 C80 C79 118.4(6) . . ?
S8 C81 H81A 109.5 . . ?
S8 C81 H81B 109.5 . . ?
S8 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82 119.8 . . ?
C83 C82 C80 120.4(6) . . ?
C83 C82 H82 119.8 . . ?
C77 C83 H83 119.2 . . ?
C82 C83 C77 121.6(6) . . ?
C82 C83 H83 119.2 . . ?
C85 C84 C89 116.2(5) . . ?
C85 C84 B3 121.8(5) . . ?
C89 C84 B3 122.0(5) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 C84 121.9(6) . . ?
C86 C85 H85 119.1 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.1(6) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.6(6) . . ?
C88 C87 H87 120.2 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.4(7) . . ?
C89 C88 H88 119.8 . . ?
C84 C89 H89 119.1 . . ?
C88 C89 C84 121.9(6) . . ?
C88 C89 H89 119.1 . . ?
C71 C90 H90 119.3 . . ?
C91 C90 C71 121.4(6) . . ?
C91 C90 H90 119.3 . . ?
C90 C91 C92 118.8(5) . . ?
C90 C91 C94 121.5(6) . . ?
C92 C91 C94 119.7(5) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.6(6) . . ?
C93 C92 H92 119.7 . . ?
C70 C93 H93 119.3 . . ?
C92 C93 C70 121.3(6) . . ?
C92 C93 H93 119.3 . . ?
C95 C94 C91 176.5(7) . . ?
C94 C95 C96 175.9(7) . . ?
C97 C96 C95 120.3(6) . . ?
C102 C96 C95 121.9(6) . . ?
C102 C96 C97 117.7(5) . . ?
C96 C97 H97 119.7 . . ?
C98 C97 C96 120.6(5) . . ?
C98 C97 H97 119.7 . . ?
C97 C98 H98 119.5 . . ?
C97 C98 C99 120.9(6) . . ?
C99 C98 H98 119.5 . . ?
C98 C99 S9 116.9(4) . . ?
C98 C99 C101 119.3(5) . . ?
C101 C99 S9 123.8(4) . . ?
S9 C100 H10A 109.5 . . ?
S9 C100 H10B 109.5 . . ?
S9 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H101 120.6 . . ?
C102 C101 C99 118.8(5) . . ?
C102 C101 H101 120.6 . . ?
C96 C102 C101 122.6(6) . . ?
C96 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
N3 B3 C72 114.2(5) . . ?
N3 B3 C84 119.4(5) . . ?
C72 B3 C84 126.4(5) . . ?
C108 S10 C103 90.9(3) . . ?
C114 S11 C115 104.0(3) . . ?
C133 S12 C134 104.4(3) . . ?
C105 N4 H4 116.8 . . ?
C105 N4 B4 126.4(5) . . ?
B4 N4 H4 116.8 . . ?
C104 C103 S10 123.8(4) . . ?
C106 C103 S10 112.4(4) . . ?
C106 C103 C104 123.8(5) . . ?
C105 C104 C103 118.5(5) . . ?
C127 C104 C103 123.0(6) . . ?
C127 C104 C105 118.5(5) . . ?
N4 C105 C104 119.1(5) . . ?
N4 C105 C124 121.6(5) . . ?
C124 C105 C104 119.3(5) . . ?
C103 C106 C107 110.9(5) . . ?
C103 C106 B4 117.8(5) . . ?
C107 C106 B4 131.3(5) . . ?
C106 C107 H107 123.0 . . ?
C108 C107 C106 114.0(5) . . ?
C108 C107 H107 123.0 . . ?
C107 C108 S10 111.8(4) . . ?
C107 C108 C109 128.1(6) . . ?
C109 C108 S10 119.9(5) . . ?
C110 C109 C108 176.3(7) . . ?
C109 C110 C111 174.0(7) . . ?
C112 C111 C110 124.1(5) . . ?
C112 C111 C117 117.7(5) . . ?
C117 C111 C110 118.2(5) . . ?
C111 C112 H112 118.9 . . ?
C113 C112 C111 122.1(5) . . ?
C113 C112 H112 118.9 . . ?
C112 C113 H113 119.9 . . ?
C112 C113 C114 120.3(6) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 S11 125.2(5) . . ?
C116 C114 S11 116.9(5) . . ?
C116 C114 C113 117.9(6) . . ?
S11 C115 H11A 109.5 . . ?
S11 C115 H11B 109.5 . . ?
S11 C115 H11C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C116 H116 119.4 . . ?
C117 C116 C114 121.2(6) . . ?
C117 C116 H116 119.4 . . ?
C111 C117 H117 119.6 . . ?
C116 C117 C111 120.8(6) . . ?
C116 C117 H117 119.6 . . ?
C119 C118 B4 123.6(5) . . ?
C123 C118 C119 115.2(5) . . ?
C123 C118 B4 121.0(5) . . ?
C118 C119 H119 118.4 . . ?
C120 C119 C118 123.1(6) . . ?
C120 C119 H119 118.4 . . ?
C119 C120 H120 120.4 . . ?
C119 C120 C121 119.2(6) . . ?
C121 C120 H120 120.4 . . ?
C120 C121 H121 120.1 . . ?
C122 C121 C120 119.8(6) . . ?
C122 C121 H121 120.1 . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 119.9(7) . . ?
C123 C122 H122 120.0 . . ?
C118 C123 H123 118.7 . . ?
C122 C123 C118 122.6(6) . . ?
C122 C123 H123 118.7 . . ?
C105 C124 H124 119.6 . . ?
C125 C124 C105 120.7(6) . . ?
C125 C124 H124 119.6 . . ?
C124 C125 C126 119.2(5) . . ?
C124 C125 C128 121.6(6) . . ?
C126 C125 C128 119.2(5) . . ?
C125 C126 H126 119.8 . . ?
C127 C126 C125 120.5(6) . . ?
C127 C126 H126 119.8 . . ?
C104 C127 H127 119.3 . . ?
C126 C127 C104 121.5(6) . . ?
C126 C127 H127 119.3 . . ?
C129 C128 C125 174.8(7) . . ?
C128 C129 C130 177.6(7) . . ?
C131 C130 C129 120.7(6) . . ?
C136 C130 C129 120.8(5) . . ?
C136 C130 C131 118.5(5) . . ?
C130 C131 H131 119.6 . . ?
C132 C131 C130 120.8(6) . . ?
C132 C131 H131 119.6 . . ?
C131 C132 H132 119.6 . . ?
C131 C132 C133 120.8(5) . . ?
C133 C132 H132 119.6 . . ?
C132 C133 S12 124.5(4) . . ?
C135 C133 S12 117.1(5) . . ?
C135 C133 C132 118.3(5) . . ?
S12 C134 H13D 109.5 . . ?
S12 C134 H13E 109.5 . . ?
S12 C134 H13F 109.5 . . ?
H13D C134 H13E 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C133 C135 H135 119.6 . . ?
C136 C135 C133 120.8(6) . . ?
C136 C135 H135 119.6 . . ?
C130 C136 H136 119.6 . . ?
C135 C136 C130 120.7(5) . . ?
C135 C136 H136 119.6 . . ?
N4 B4 C106 114.0(5) . . ?
N4 B4 C118 120.5(5) . . ?
C118 B4 C106 125.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
