# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_SBN-2
_database_code_depnum_ccdc_archive 'CCDC 2348530'
loop_
_audit_author_name
_audit_author_address
'Wenkun Han'
;Jilin OLed Materials Tech Co Ltd
China
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H78 B N3 O S2, C H2 Cl2, C Cl2'
_chemical_formula_sum            'C77 H80 B Cl4 N3 O S2'
_chemical_formula_weight         1280.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.9094(14)
_cell_length_b                   15.1975(14)
_cell_length_c                   19.4579(16)
_cell_angle_alpha                105.358(2)
_cell_angle_beta                 95.154(3)
_cell_angle_gamma                116.471(3)
_cell_volume                     3446.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9477
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      29.770
_cell_measurement_theta_min      2.237
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            182295
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.150
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13394
_reflns_number_total             20287
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.645
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         20287
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1269P)²+3.7523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C75
 1.78 with sigma of 0.02
 Cl2-C75
 1.77 with sigma of 0.02
 Cl1-C75 = Cl2-C75
 1.771 with sigma of 0.01
 Cl3-Cl4
 2.916 with sigma of 0.03
 Cl1-Cl2
 2.916 with sigma of 0.03
 Cl3-C19
 1.78 with sigma of 0.02
 Cl4-C19
 1.77 with sigma of 0.02
 Cl3-C19 = Cl4-C19
 1.771 with sigma of 0.01
 Cl1-Cl2
 2.92 with sigma of 0.04
 Cl3-Cl4
 2.92 with sigma of 0.04
 Cl4-C19 \\sim Cl5-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C75: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl3 \\sim Cl4 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C19) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl1, Cl2, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl1, C75, H75A, H75B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl5)=1-FVAR(1)
 Sof(Cl4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C20(H20), C30(H30), C32(H32), C36(H36), C50(H50), C54(H54),
 C56(H56), C58(H58), C60(H60), C64(H64), C66(H66), C68(H68), C70(H70), C74(H74),
  C39(H39), C5(H5), C41(H41), C21(H21), C47(H47), C49(H49), C51(H51), C27(H27),
 C7(H7), C57(H57), C15(H15)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C31(H31A,H31B,H31C), C63(H63A,H63B,H63C), C2(H2A,H2B,H2C), C65(H65A,
 H65B,H65C), C33(H33A,H33B,H33C), C67(H67A,H67B,H67C), C17(H17A,H17B,H17C),
 C69(H69A,H69B,H69C), C35(H35A,H35B,H35C), C71(H71A,H71B,H71C), C9(H9A,H9B,H9C),
  C73(H73A,H73B,H73C), C37(H37A,H37B,H37C)
;
_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
S2 S 0.53935(6) 0.03515(5) 0.87677(3) 0.03179(15) Uani 1 1 d . . . . .
S1 S 0.35180(6) -0.10646(5) 0.70760(3) 0.03302(15) Uani 1 1 d . . . . .
O1 O 0.83494(17) 0.87958(14) 0.92795(11) 0.0391(5) Uani 1 1 d . . . . .
N3 N 0.42612(17) 0.11703(15) 0.62273(11) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.65606(17) 0.32164(15) 0.87251(10) 0.0258(4) Uani 1 1 d . . . . .
N1 N 0.64236(19) 0.49608(16) 0.69969(11) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.38624(19) 0.02233(18) 0.63567(13) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.53805(19) 0.21698(18) 0.74834(12) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.49849(19) 0.21459(18) 0.67774(12) 0.0249(4) Uani 1 1 d . . . . .
C8 C 0.6273(2) 0.61515(19) 0.80592(13) 0.0284(5) Uani 1 1 d . . . . .
H8 H 0.551928 0.564397 0.797599 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6297(2) 0.23258(18) 0.89188(12) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.5297(2) 0.30657(19) 0.66186(13) 0.0265(5) Uani 1 1 d . . . . .
H12 H 0.498892 0.304184 0.615365 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5566(2) 0.13333(19) 0.84164(13) 0.0275(5) Uani 1 1 d . . . . .
C16 C 0.6146(2) 0.31594(18) 0.80170(12) 0.0246(4) Uani 1 1 d . . . . .
C18 C 0.3974(2) 0.11635(18) 0.54959(12) 0.0258(4) Uani 1 1 d . . . . .
C20 C 0.4662(2) 0.1124(2) 0.50233(13) 0.0294(5) Uani 1 1 d . . . . .
H20 H 0.533662 0.114557 0.519233 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6069(2) 0.40221(18) 0.71529(13) 0.0264(5) Uani 1 1 d . . . . .
C24 C 0.6709(2) 0.22971(19) 0.96253(13) 0.0262(4) Uani 1 1 d . . . . .
C26 C 0.3109(2) -0.08172(18) 0.58139(13) 0.0269(5) Uani 1 1 d . . . . .
C28 C 0.6904(2) 0.59324(19) 0.75979(13) 0.0274(5) Uani 1 1 d . . . . .
C30 C 0.7414(2) 0.30968(19) 1.02972(13) 0.0282(5) Uani 1 1 d . . . . .
H30 H 0.771150 0.380837 1.033206 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6505(2) 0.40764(19) 0.78478(13) 0.0277(5) Uani 1 1 d . . . . .
H32 H 0.704030 0.473047 0.820188 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1978(2) -0.2233(2) 0.46503(14) 0.0316(5) Uani 1 1 d . . . . .
C36 C 0.4353(2) 0.1054(2) 0.43048(14) 0.0319(5) Uani 1 1 d . . . . .
H36 H 0.482038 0.101874 0.398353 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6716(2) 0.70988(19) 0.86431(13) 0.0276(5) Uani 1 1 d . . . . .
C40 C 0.6528(2) 0.50235(19) 0.62860(13) 0.0278(5) Uani 1 1 d . . . . .
C42 C 0.7897(2) 0.8918(2) 0.98807(14) 0.0317(5) Uani 1 1 d . . . . .
C44 C 0.3370(2) 0.1034(2) 0.40399(13) 0.0306(5) Uani 1 1 d . . . . .
C46 C 0.7337(2) 0.42487(18) 0.92393(12) 0.0251(4) Uani 1 1 d . . . . .
C48 C 0.8850(2) 0.62869(19) 1.02036(13) 0.0295(5) Uani 1 1 d . . . . .
C50 C 0.6483(2) 0.5836(2) 0.61166(14) 0.0343(6) Uani 1 1 d . . . . .
H50 H 0.634056 0.630755 0.646332 0.041 Uiso 1 1 calc R U . . .
C52 C 0.7823(2) 0.78220(19) 0.87352(14) 0.0300(5) Uani 1 1 d . . . . .
C54 C 0.3009(2) 0.1163(2) 0.52521(13) 0.0295(5) Uani 1 1 d . . . . .
H54 H 0.255178 0.121244 0.557848 0.035 Uiso 1 1 calc R U . . .
C56 C 0.8011(2) 0.6671(2) 0.77138(14) 0.0315(5) Uani 1 1 d . . . . .
H56 H 0.845005 0.652438 0.740423 0.038 Uiso 1 1 calc R U . . .
C58 C 0.2705(2) 0.1092(2) 0.45291(14) 0.0330(5) Uani 1 1 d . . . . .
H58 H 0.203479 0.108157 0.436557 0.040 Uiso 1 1 calc R U . . .
C60 C 0.7712(2) 0.5856(2) 1.01474(14) 0.0324(5) Uani 1 1 d . . . . .
H60 H 0.744384 0.626127 1.044183 0.039 Uiso 1 1 calc R U . . .
C62 C 0.6808(2) 0.8246(2) 0.98562(14) 0.0317(5) Uani 1 1 d . . . . .
C64 C 0.6643(3) 0.5977(2) 0.54509(15) 0.0361(6) Uani 1 1 d . . . . .
H64 H 0.661259 0.654630 0.535356 0.043 Uiso 1 1 calc R U . . .
C66 C 0.6962(2) 0.4852(2) 0.96731(13) 0.0301(5) Uani 1 1 d . . . . .
H66 H 0.619247 0.457986 0.964603 0.036 Uiso 1 1 calc R U . . .
C68 C 0.8466(2) 0.7617(2) 0.82804(15) 0.0348(6) Uani 1 1 d . . . . .
H68 H 0.921749 0.812675 0.835855 0.042 Uiso 1 1 calc R U . . .
C70 C 0.8460(2) 0.4657(2) 0.92762(14) 0.0302(5) Uani 1 1 d . . . . .
H70 H 0.872167 0.425295 0.897384 0.036 Uiso 1 1 calc R U . . .
C72 C 0.6033(2) 0.7389(2) 0.91363(15) 0.0321(5) Uani 1 1 d . . . . .
C74 C 0.6706(2) 0.4326(2) 0.57579(15) 0.0346(6) Uani 1 1 d . . . . .
H74 H 0.672811 0.375250 0.585337 0.042 Uiso 1 1 calc R U . . .
C76 C 0.6279(2) 0.1250(2) 0.95988(13) 0.0293(5) Uani 1 1 d . . . . .
C77 C 0.6845(2) 0.5302(2) 0.49234(14) 0.0323(5) Uani 1 1 d . . . . .
C39 C 0.1709(2) -0.2955(2) 0.50184(16) 0.0373(6) Uani 1 1 d . . . . .
H39 H 0.122428 -0.367632 0.475069 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7247(2) 0.1797(2) 1.08424(14) 0.0347(6) Uani 1 1 d . . . . .
H5 H 0.743928 0.163090 1.125295 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2656(2) -0.1172(2) 0.50548(14) 0.0293(5) Uani 1 1 d . . . . .
H41 H 0.281599 -0.067579 0.481072 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9202(2) 0.5660(2) 0.97568(14) 0.0324(5) Uani 1 1 d . . . . .
H21 H 0.997018 0.592713 0.978276 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4167(2) 0.02001(19) 0.70448(13) 0.0281(5) Uani 1 1 d . . . . .
C11 C 0.2849(2) -0.1581(2) 0.61550(14) 0.0308(5) Uani 1 1 d . . . . .
C45 C 0.7676(2) 0.2859(2) 1.09052(13) 0.0300(5) Uani 1 1 d . . . . .
C23 C 0.9697(2) 0.7404(2) 1.07045(15) 0.0355(6) Uani 1 1 d . . . . .
C47 C 0.6853(3) 0.4472(2) 0.50903(15) 0.0378(6) Uani 1 1 d . . . . .
H47 H 0.696166 0.398291 0.473414 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8413(2) 0.3709(2) 1.16419(14) 0.0341(5) Uani 1 1 d . . . . .
C49 C 0.6557(2) 0.0999(2) 1.02026(14) 0.0346(6) Uani 1 1 d . . . . .
H49 H 0.627435 0.028969 1.017052 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5437(3) 0.7842(3) 0.87517(17) 0.0466(7) Uani 1 1 d . . . . .
H25A H 0.499317 0.803160 0.906161 0.070 Uiso 1 1 calc R U . . .
H25B H 0.495246 0.731651 0.827799 0.070 Uiso 1 1 calc R U . . .
H25C H 0.598703 0.846579 0.867204 0.070 Uiso 1 1 calc R U . . .
C51 C 0.8616(3) 0.9765(2) 1.05053(15) 0.0389(6) Uani 1 1 d . . . . .
H51 H 0.935896 1.020622 1.050223 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1567(2) -0.2562(2) 0.38138(15) 0.0359(6) Uani 1 1 d . . . . .
C53 C 0.3076(3) 0.0971(2) 0.32449(14) 0.0378(6) Uani 1 1 d . . . . .
C27 C 0.2134(2) -0.2640(2) 0.57648(15) 0.0368(6) Uani 1 1 d . . . . .
H27 H 0.194119 -0.313811 0.600857 0.044 Uiso 1 1 calc R U . . .
C55 C 0.2556(3) -0.2148(3) 0.34744(15) 0.0419(7) Uani 1 1 d . . . . .
H55A H 0.229125 -0.233454 0.294521 0.063 Uiso 1 1 calc R U . . .
H55B H 0.302088 -0.245763 0.355898 0.063 Uiso 1 1 calc R U . . .
H55C H 0.299033 -0.138487 0.370156 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8232(3) 0.9952(2) 1.11305(16) 0.0431(7) Uani 1 1 d . . . . .
H7 H 0.870807 1.053089 1.155997 0.052 Uiso 1 1 calc R U . . .
C57 C 0.6451(3) 0.8453(3) 1.04982(16) 0.0412(6) Uani 1 1 d . . . . .
H57 H 0.571126 0.800724 1.050410 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7102(3) 0.5478(2) 0.42059(16) 0.0405(6) Uani 1 1 d . . . . .
C59 C 0.0807(3) -0.2114(3) 0.36553(17) 0.0459(7) Uani 1 1 d . . . . .
H59A H 0.123644 -0.134828 0.383563 0.069 Uiso 1 1 calc R U . . .
H59B H 0.020472 -0.233958 0.390448 0.069 Uiso 1 1 calc R U . . .
H59C H 0.049791 -0.236861 0.312489 0.069 Uiso 1 1 calc R U . . .
C15 C 0.7148(3) 0.9291(3) 1.11273(16) 0.0460(7) Uani 1 1 d . . . . .
H15 H 0.688384 0.941281 1.155702 0.055 Uiso 1 1 calc R U . . .
C61 C 0.4032(3) 0.1907(3) 0.31326(18) 0.0492(8) Uani 1 1 d . . . . .
H61A H 0.467556 0.179925 0.312661 0.074 Uiso 1 1 calc R U . . .
H61B H 0.422854 0.255008 0.353499 0.074 Uiso 1 1 calc R U . . .
H61C H 0.380036 0.196840 0.266456 0.074 Uiso 1 1 calc R U . . .
C31 C 0.0937(3) -0.3756(2) 0.34449(18) 0.0516(8) Uani 1 1 d . . . . .
H31A H 0.075299 -0.393469 0.291064 0.077 Uiso 1 1 calc R U . . .
H31B H 0.025432 -0.404911 0.361184 0.077 Uiso 1 1 calc R U . . .
H31C H 0.140077 -0.404609 0.357640 0.077 Uiso 1 1 calc R U . . .
C63 C 0.9472(3) 0.3643(3) 1.18234(18) 0.0500(8) Uani 1 1 d . . . . .
H63A H 0.992846 0.416399 1.230486 0.075 Uiso 1 1 calc R U . . .
H63B H 0.988763 0.377978 1.144811 0.075 Uiso 1 1 calc R U . . .
H63C H 0.927413 0.294181 1.183278 0.075 Uiso 1 1 calc R U . . .
C2 C 1.0197(3) 0.8070(2) 1.02254(19) 0.0515(8) Uani 1 1 d . . . . .
H2A H 0.960776 0.808032 0.991758 0.077 Uiso 1 1 calc R U . . .
H2B H 1.056470 0.776773 0.991194 0.077 Uiso 1 1 calc R U . . .
H2C H 1.073844 0.878539 1.054153 0.077 Uiso 1 1 calc R U . . .
B1 B 0.5015(2) 0.1182(2) 0.76593(14) 0.0260(5) Uani 1 1 d . . . . .
C65 C 0.5169(3) 0.6427(3) 0.9277(2) 0.0528(9) Uani 1 1 d . . . . .
H65A H 0.554544 0.614374 0.952693 0.079 Uiso 1 1 calc R U . . .
H65B H 0.467722 0.589217 0.880843 0.079 Uiso 1 1 calc R U . . .
H65C H 0.473330 0.663081 0.958698 0.079 Uiso 1 1 calc R U . . .
C33 C 0.2934(3) -0.0046(3) 0.27147(16) 0.0512(8) Uani 1 1 d . . . . .
H33A H 0.276407 -0.006951 0.220819 0.077 Uiso 1 1 calc R U . . .
H33B H 0.232710 -0.064390 0.278526 0.077 Uiso 1 1 calc R U . . .
H33C H 0.362057 -0.007638 0.281085 0.077 Uiso 1 1 calc R U . . .
C67 C 0.2009(3) 0.1024(3) 0.30694(18) 0.0569(9) Uani 1 1 d . . . . .
H67A H 0.209399 0.167781 0.340209 0.085 Uiso 1 1 calc R U . . .
H67B H 0.138918 0.042873 0.313339 0.085 Uiso 1 1 calc R U . . .
H67C H 0.186112 0.099952 0.256068 0.085 Uiso 1 1 calc R U . . .
C17 C 0.9164(3) 0.7911(3) 1.1206(2) 0.0576(9) Uani 1 1 d . . . . .
H17A H 0.972943 0.861588 1.152517 0.086 Uiso 1 1 calc R U . . .
H17B H 0.882741 0.748766 1.150877 0.086 Uiso 1 1 calc R U . . .
H17C H 0.859190 0.795450 1.090680 0.086 Uiso 1 1 calc R U . . .
C69 C 0.7805(3) 0.3530(3) 1.22448(18) 0.0599(10) Uani 1 1 d . . . . .
H69A H 0.766970 0.286243 1.229579 0.090 Uiso 1 1 calc R U . . .
H69B H 0.709721 0.351212 1.211798 0.090 Uiso 1 1 calc R U . . .
H69C H 0.825646 0.409947 1.270962 0.090 Uiso 1 1 calc R U . . .
C35 C 1.0636(3) 0.7395(3) 1.1174(2) 0.0568(9) Uani 1 1 d . . . . .
H35A H 1.101201 0.711509 1.085382 0.085 Uiso 1 1 calc R U . . .
H35B H 1.032985 0.695495 1.147209 0.085 Uiso 1 1 calc R U . . .
H35C H 1.116614 0.811020 1.149748 0.085 Uiso 1 1 calc R U . . .
C71 C 0.8729(4) 0.4801(3) 1.16221(19) 0.0605(10) Uani 1 1 d . . . . .
H71A H 0.917935 0.532327 1.210458 0.091 Uiso 1 1 calc R U . . .
H71B H 0.805644 0.484411 1.149841 0.091 Uiso 1 1 calc R U . . .
H71C H 0.915383 0.493464 1.125077 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6334(3) 0.4493(4) 0.35384(19) 0.0627(10) Uani 1 1 d . . . . .
H9A H 0.651833 0.462190 0.308748 0.094 Uiso 1 1 calc R U . . .
H9B H 0.556324 0.432419 0.352391 0.094 Uiso 1 1 calc R U . . .
H9C H 0.642954 0.390639 0.357824 0.094 Uiso 1 1 calc R U . . .
C73 C 0.8287(3) 0.5700(3) 0.4203(2) 0.0636(10) Uani 1 1 d . . . . .
H73A H 0.836820 0.511034 0.425413 0.095 Uiso 1 1 calc R U . . .
H73B H 0.880424 0.633790 0.461316 0.095 Uiso 1 1 calc R U . . .
H73C H 0.844828 0.579297 0.373901 0.095 Uiso 1 1 calc R U . . .
C37 C 0.6968(6) 0.6378(5) 0.4106(3) 0.107(2) Uani 1 1 d . . . . .
H37A H 0.714616 0.646630 0.364392 0.161 Uiso 1 1 calc R U . . .
H37B H 0.746999 0.702185 0.451621 0.161 Uiso 1 1 calc R U . . .
H37C H 0.620277 0.622540 0.409169 0.161 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0214(2) 0.9027(3) 0.56842(18) 0.2338(18) Uani 1 1 d D U . . .
Cl2 Cl 1.0094(3) 0.7862(4) 0.6700(3) 0.277(2) Uani 1 1 d D U . . .
C75 C 1.0748(5) 0.9119(5) 0.6659(3) 0.133(3) Uani 1 1 d D U . . .
H75A H 1.156011 0.940431 0.676778 0.160 Uiso 1 1 calc R U . . .
H75B H 1.057660 0.958668 0.702294 0.160 Uiso 1 1 calc R U . . .
Cl3 Cl 0.8178(3) 0.8233(2) 1.29783(12) 0.2074(16) Uani 1 1 d D U . . .
Cl4 Cl 0.6368(4) 0.6515(4) 1.1800(3) 0.161(2) Uani 0.619(7) 1 d D U P A 1
C19 C 0.7103(5) 0.7756(6) 1.2300(4) 0.154(3) Uani 1 1 d D U . . .
Cl5 Cl 0.6989(4) 0.6197(2) 1.2036(2) 0.086(2) Uani 0.381(7) 1 d D . 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
S2 C14 1.732(3) . ?
S2 C76 1.723(3) . ?
S1 C43 1.743(3) . ?
S1 C11 1.731(3) . ?
O1 C42 1.386(3) . ?
O1 C52 1.383(3) . ?
N3 C1 1.396(3) . ?
N3 C6 1.412(3) . ?
N3 C18 1.439(3) . ?
N2 C10 1.400(3) . ?
N2 C16 1.410(3) . ?
N2 C46 1.446(3) . ?
N1 C22 1.414(3) . ?
N1 C28 1.435(3) . ?
N1 C40 1.427(3) . ?
C1 C26 1.467(3) . ?
C1 C43 1.382(3) . ?
C4 C6 1.418(3) . ?
C4 C16 1.421(3) . ?
C4 B1 1.501(4) . ?
C6 C12 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C28 1.390(3) . ?
C8 C38 1.400(3) . ?
C10 C14 1.392(3) . ?
C10 C24 1.460(3) . ?
C12 H12 0.9500 . ?
C12 C22 1.398(3) . ?
C14 B1 1.507(4) . ?
C16 C32 1.397(3) . ?
C18 C20 1.394(3) . ?
C18 C54 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C36 1.387(3) . ?
C22 C32 1.397(3) . ?
C24 C30 1.419(3) . ?
C24 C76 1.413(3) . ?
C26 C41 1.406(3) . ?
C26 C11 1.413(4) . ?
C28 C56 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C45 1.389(3) . ?
C32 H32 0.9500 . ?
C34 C39 1.398(4) . ?
C34 C41 1.396(3) . ?
C34 C13 1.541(4) . ?
C36 H36 0.9500 . ?
C36 C44 1.401(4) . ?
C38 C52 1.395(4) . ?
C38 C72 1.526(3) . ?
C40 C50 1.385(3) . ?
C40 C74 1.395(3) . ?
C42 C62 1.386(4) . ?
C42 C51 1.393(4) . ?
C44 C58 1.398(4) . ?
C44 C53 1.530(3) . ?
C46 C66 1.387(3) . ?
C46 C70 1.386(3) . ?
C48 C60 1.397(4) . ?
C48 C21 1.399(4) . ?
C48 C23 1.534(4) . ?
C50 H50 0.9500 . ?
C50 C64 1.389(4) . ?
C52 C68 1.387(4) . ?
C54 H54 0.9500 . ?
C54 C58 1.393(3) . ?
C56 H56 0.9500 . ?
C56 C68 1.381(4) . ?
C58 H58 0.9500 . ?
C60 H60 0.9500 . ?
C60 C66 1.389(4) . ?
C62 C72 1.527(4) . ?
C62 C57 1.396(4) . ?
C64 H64 0.9500 . ?
C64 C77 1.392(4) . ?
C66 H66 0.9500 . ?
C68 H68 0.9500 . ?
C70 H70 0.9500 . ?
C70 C21 1.390(4) . ?
C72 C25 1.547(4) . ?
C72 C65 1.537(4) . ?
C74 H74 0.9500 . ?
C74 C47 1.392(4) . ?
C76 C49 1.401(3) . ?
C77 C47 1.388(4) . ?
C77 C29 1.533(4) . ?
C39 H39 0.9500 . ?
C39 C27 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C45 1.414(4) . ?
C5 C49 1.374(4) . ?
C41 H41 0.9500 . ?
C21 H21 0.9500 . ?
C43 B1 1.510(4) . ?
C11 C27 1.395(4) . ?
C45 C3 1.532(4) . ?
C23 C2 1.538(4) . ?
C23 C17 1.530(4) . ?
C23 C35 1.532(4) . ?
C47 H47 0.9500 . ?
C3 C63 1.537(4) . ?
C3 C69 1.519(4) . ?
C3 C71 1.528(4) . ?
C49 H49 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C7 1.384(4) . ?
C13 C55 1.529(4) . ?
C13 C59 1.539(4) . ?
C13 C31 1.534(4) . ?
C53 C61 1.540(5) . ?
C53 C33 1.530(4) . ?
C53 C67 1.535(4) . ?
C27 H27 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C15 1.388(5) . ?
C57 H57 0.9500 . ?
C57 C15 1.386(4) . ?
C29 C9 1.537(5) . ?
C29 C73 1.529(5) . ?
C29 C37 1.518(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C15 H15 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl1 C75 1.918(6) . ?
Cl2 C75 1.740(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
Cl3 C19 1.636(6) . ?
Cl4 C19 1.637(7) . ?
C19 Cl5 2.216(8) . ?

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
C76 S2 C14 91.72(12) . . ?
C11 S1 C43 91.66(12) . . ?
C52 O1 C42 117.3(2) . . ?
C1 N3 C6 122.92(19) . . ?
C1 N3 C18 119.35(19) . . ?
C6 N3 C18 117.66(19) . . ?
C10 N2 C16 122.60(19) . . ?
C10 N2 C46 120.75(19) . . ?
C16 N2 C46 116.54(19) . . ?
C22 N1 C28 118.71(19) . . ?
C22 N1 C40 123.4(2) . . ?
C40 N1 C28 116.8(2) . . ?
N3 C1 C26 125.9(2) . . ?
C43 C1 N3 120.7(2) . . ?
C43 C1 C26 113.3(2) . . ?
C6 C4 C16 117.8(2) . . ?
C6 C4 B1 121.2(2) . . ?
C16 C4 B1 121.0(2) . . ?
N3 C6 C4 119.0(2) . . ?
C12 C6 N3 119.7(2) . . ?
C12 C6 C4 121.3(2) . . ?
C28 C8 H8 119.1 . . ?
C28 C8 C38 121.9(2) . . ?
C38 C8 H8 119.1 . . ?
N2 C10 C24 126.9(2) . . ?
C14 C10 N2 120.5(2) . . ?
C14 C10 C24 112.6(2) . . ?
C6 C12 H12 120.4 . . ?
C6 C12 C22 119.1(2) . . ?
C22 C12 H12 120.4 . . ?
C10 C14 S2 112.36(18) . . ?
C10 C14 B1 121.5(2) . . ?
B1 C14 S2 126.13(18) . . ?
N2 C16 C4 119.6(2) . . ?
C32 C16 N2 119.4(2) . . ?
C32 C16 C4 121.0(2) . . ?
C20 C18 N3 119.4(2) . . ?
C54 C18 N3 120.7(2) . . ?
C54 C18 C20 119.9(2) . . ?
C18 C20 H20 120.2 . . ?
C36 C20 C18 119.5(2) . . ?
C36 C20 H20 120.2 . . ?
C12 C22 N1 120.1(2) . . ?
C32 C22 N1 118.6(2) . . ?
C32 C22 C12 121.3(2) . . ?
C30 C24 C10 132.5(2) . . ?
C76 C24 C10 110.0(2) . . ?
C76 C24 C30 117.5(2) . . ?
C41 C26 C1 133.0(2) . . ?
C41 C26 C11 117.2(2) . . ?
C11 C26 C1 109.7(2) . . ?
C8 C28 N1 120.7(2) . . ?
C8 C28 C56 119.6(2) . . ?
C56 C28 N1 119.7(2) . . ?
C24 C30 H30 119.4 . . ?
C45 C30 C24 121.3(2) . . ?
C45 C30 H30 119.4 . . ?
C16 C32 H32 120.3 . . ?
C22 C32 C16 119.4(2) . . ?
C22 C32 H32 120.3 . . ?
C39 C34 C13 122.6(2) . . ?
C41 C34 C39 118.8(2) . . ?
C41 C34 C13 118.6(2) . . ?
C20 C36 H36 119.1 . . ?
C20 C36 C44 121.7(2) . . ?
C44 C36 H36 119.1 . . ?
C8 C38 C72 123.3(2) . . ?
C52 C38 C8 116.7(2) . . ?
C52 C38 C72 119.9(2) . . ?
C50 C40 N1 118.5(2) . . ?
C50 C40 C74 118.0(2) . . ?
C74 C40 N1 123.4(2) . . ?
O1 C42 C51 114.9(2) . . ?
C62 C42 O1 122.1(2) . . ?
C62 C42 C51 122.9(2) . . ?
C36 C44 C53 119.7(2) . . ?
C58 C44 C36 117.5(2) . . ?
C58 C44 C53 122.8(2) . . ?
C66 C46 N2 120.4(2) . . ?
C70 C46 N2 119.9(2) . . ?
C70 C46 C66 119.6(2) . . ?
C60 C48 C21 116.8(2) . . ?
C60 C48 C23 123.2(2) . . ?
C21 C48 C23 119.9(2) . . ?
C40 C50 H50 119.3 . . ?
C40 C50 C64 121.4(2) . . ?
C64 C50 H50 119.3 . . ?
O1 C52 C38 122.4(2) . . ?
O1 C52 C68 115.4(2) . . ?
C68 C52 C38 122.2(2) . . ?
C18 C54 H54 119.9 . . ?
C18 C54 C58 120.1(2) . . ?
C58 C54 H54 119.9 . . ?
C28 C56 H56 120.1 . . ?
C68 C56 C28 119.8(2) . . ?
C68 C56 H56 120.1 . . ?
C44 C58 H58 119.4 . . ?
C54 C58 C44 121.2(2) . . ?
C54 C58 H58 119.4 . . ?
C48 C60 H60 119.1 . . ?
C66 C60 C48 121.9(2) . . ?
C66 C60 H60 119.1 . . ?
C42 C62 C72 120.3(2) . . ?
C42 C62 C57 116.6(3) . . ?
C57 C62 C72 122.8(3) . . ?
C50 C64 H64 119.3 . . ?
C50 C64 C77 121.3(2) . . ?
C77 C64 H64 119.3 . . ?
C46 C66 C60 119.9(2) . . ?
C46 C66 H66 120.0 . . ?
C60 C66 H66 120.0 . . ?
C52 C68 H68 120.1 . . ?
C56 C68 C52 119.8(2) . . ?
C56 C68 H68 120.1 . . ?
C46 C70 H70 120.1 . . ?
C46 C70 C21 119.8(2) . . ?
C21 C70 H70 120.1 . . ?
C38 C72 C62 109.2(2) . . ?
C38 C72 C25 108.5(2) . . ?
C38 C72 C65 111.1(2) . . ?
C62 C72 C25 107.6(2) . . ?
C62 C72 C65 111.0(2) . . ?
C65 C72 C25 109.3(3) . . ?
C40 C74 H74 120.1 . . ?
C47 C74 C40 119.8(2) . . ?
C47 C74 H74 120.1 . . ?
C24 C76 S2 113.26(18) . . ?
C49 C76 S2 125.0(2) . . ?
C49 C76 C24 121.8(2) . . ?
C64 C77 C29 122.7(2) . . ?
C47 C77 C64 116.6(2) . . ?
C47 C77 C29 120.7(2) . . ?
C34 C39 H39 119.4 . . ?
C27 C39 C34 121.3(2) . . ?
C27 C39 H39 119.4 . . ?
C45 C5 H5 119.2 . . ?
C49 C5 H5 119.2 . . ?
C49 C5 C45 121.7(2) . . ?
C26 C41 H41 119.1 . . ?
C34 C41 C26 121.8(2) . . ?
C34 C41 H41 119.1 . . ?
C48 C21 H21 119.0 . . ?
C70 C21 C48 121.9(2) . . ?
C70 C21 H21 119.0 . . ?
C1 C43 S1 112.04(18) . . ?
C1 C43 B1 121.1(2) . . ?
B1 C43 S1 126.75(19) . . ?
C26 C11 S1 113.24(18) . . ?
C27 C11 S1 125.1(2) . . ?
C27 C11 C26 121.6(2) . . ?
C30 C45 C5 118.9(2) . . ?
C30 C45 C3 122.2(2) . . ?
C5 C45 C3 118.9(2) . . ?
C48 C23 C2 109.0(2) . . ?
C17 C23 C48 111.6(2) . . ?
C17 C23 C2 108.5(3) . . ?
C17 C23 C35 109.3(3) . . ?
C35 C23 C48 110.1(2) . . ?
C35 C23 C2 108.2(3) . . ?
C74 C47 H47 118.6 . . ?
C77 C47 C74 122.7(2) . . ?
C77 C47 H47 118.6 . . ?
C45 C3 C63 109.3(2) . . ?
C69 C3 C45 109.6(2) . . ?
C69 C3 C63 108.3(3) . . ?
C69 C3 C71 109.0(3) . . ?
C71 C3 C45 111.5(2) . . ?
C71 C3 C63 109.1(3) . . ?
C76 C49 H49 120.6 . . ?
C5 C49 C76 118.9(2) . . ?
C5 C49 H49 120.6 . . ?
C72 C25 H25A 109.5 . . ?
C72 C25 H25B 109.5 . . ?
C72 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C42 C51 H51 120.5 . . ?
C7 C51 C42 118.9(3) . . ?
C7 C51 H51 120.5 . . ?
C55 C13 C34 109.6(2) . . ?
C55 C13 C59 109.7(3) . . ?
C55 C13 C31 106.8(2) . . ?
C59 C13 C34 109.4(2) . . ?
C31 C13 C34 111.8(3) . . ?
C31 C13 C59 109.5(2) . . ?
C44 C53 C61 108.0(2) . . ?
C44 C53 C67 112.1(2) . . ?
C33 C53 C44 110.2(2) . . ?
C33 C53 C61 109.2(3) . . ?
C33 C53 C67 108.8(3) . . ?
C67 C53 C61 108.4(3) . . ?
C39 C27 C11 119.2(3) . . ?
C39 C27 H27 120.4 . . ?
C11 C27 H27 120.4 . . ?
C13 C55 H55A 109.5 . . ?
C13 C55 H55B 109.5 . . ?
C13 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C7 H7 120.1 . . ?
C51 C7 C15 119.7(3) . . ?
C15 C7 H7 120.1 . . ?
C62 C57 H57 119.1 . . ?
C15 C57 C62 121.7(3) . . ?
C15 C57 H57 119.1 . . ?
C77 C29 C9 111.0(3) . . ?
C73 C29 C77 109.2(3) . . ?
C73 C29 C9 107.2(3) . . ?
C37 C29 C77 112.2(3) . . ?
C37 C29 C9 107.8(4) . . ?
C37 C29 C73 109.5(4) . . ?
C13 C59 H59A 109.5 . . ?
C13 C59 H59B 109.5 . . ?
C13 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C7 C15 H15 120.0 . . ?
C57 C15 C7 120.1(3) . . ?
C57 C15 H15 120.0 . . ?
C53 C61 H61A 109.5 . . ?
C53 C61 H61B 109.5 . . ?
C53 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C13 C31 H31A 109.5 . . ?
C13 C31 H31B 109.5 . . ?
C13 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C63 H63A 109.5 . . ?
C3 C63 H63B 109.5 . . ?
C3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C23 C2 H2A 109.5 . . ?
C23 C2 H2B 109.5 . . ?
C23 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 B1 C14 114.7(2) . . ?
C4 B1 C43 114.6(2) . . ?
C14 B1 C43 130.7(2) . . ?
C72 C65 H65A 109.5 . . ?
C72 C65 H65B 109.5 . . ?
C72 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C53 C33 H33A 109.5 . . ?
C53 C33 H33B 109.5 . . ?
C53 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C53 C67 H67A 109.5 . . ?
C53 C67 H67B 109.5 . . ?
C53 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C23 C17 H17A 109.5 . . ?
C23 C17 H17B 109.5 . . ?
C23 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C69 H69A 109.5 . . ?
C3 C69 H69B 109.5 . . ?
C3 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3 C71 H71A 109.5 . . ?
C3 C71 H71B 109.5 . . ?
C3 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C29 C9 H9A 109.5 . . ?
C29 C9 H9B 109.5 . . ?
C29 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C73 H73A 109.5 . . ?
C29 C73 H73B 109.5 . . ?
C29 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl1 C75 H75A 110.2 . . ?
Cl1 C75 H75B 110.2 . . ?
Cl2 C75 Cl1 107.5(4) . . ?
Cl2 C75 H75A 110.2 . . ?
Cl2 C75 H75B 110.2 . . ?
H75A C75 H75B 108.5 . . ?
Cl3 C19 Cl4 123.9(5) . . ?
Cl3 C19 Cl5 89.8(3) . . ?

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
S2 C14 B1 C4 -175.81(18) . . . . ?
S2 C14 B1 C43 3.3(4) . . . . ?
S2 C76 C49 C5 -177.8(2) . . . . ?
S1 C43 B1 C4 -176.67(18) . . . . ?
S1 C43 B1 C14 4.2(4) . . . . ?
S1 C11 C27 C39 -175.9(2) . . . . ?
O1 C42 C62 C72 -5.1(4) . . . . ?
O1 C42 C62 C57 180.0(3) . . . . ?
O1 C42 C51 C7 179.5(3) . . . . ?
O1 C52 C68 C56 -179.2(3) . . . . ?
N3 C1 C26 C41 5.1(4) . . . . ?
N3 C1 C26 C11 -177.3(2) . . . . ?
N3 C1 C43 S1 177.54(18) . . . . ?
N3 C1 C43 B1 -5.4(4) . . . . ?
N3 C6 C12 C22 -175.9(2) . . . . ?
N3 C18 C20 C36 176.1(2) . . . . ?
N3 C18 C54 C58 -176.0(2) . . . . ?
N2 C10 C14 S2 178.42(18) . . . . ?
N2 C10 C14 B1 -1.5(4) . . . . ?
N2 C10 C24 C30 2.8(4) . . . . ?
N2 C10 C24 C76 -178.2(2) . . . . ?
N2 C16 C32 C22 -178.1(2) . . . . ?
N2 C46 C66 C60 -177.8(2) . . . . ?
N2 C46 C70 C21 178.3(2) . . . . ?
N1 C22 C32 C16 178.6(2) . . . . ?
N1 C28 C56 C68 178.3(2) . . . . ?
N1 C40 C50 C64 176.3(3) . . . . ?
N1 C40 C74 C47 -176.9(3) . . . . ?
C1 N3 C6 C4 3.8(3) . . . . ?
C1 N3 C6 C12 -176.2(2) . . . . ?
C1 N3 C18 C20 -90.9(3) . . . . ?
C1 N3 C18 C54 87.1(3) . . . . ?
C1 C26 C41 C34 177.4(2) . . . . ?
C1 C26 C11 S1 -1.8(3) . . . . ?
C1 C26 C11 C27 179.1(2) . . . . ?
C1 C43 B1 C4 6.8(3) . . . . ?
C1 C43 B1 C14 -172.3(3) . . . . ?
C4 C6 C12 C22 4.1(4) . . . . ?
C4 C16 C32 C22 2.7(4) . . . . ?
C6 N3 C1 C26 179.9(2) . . . . ?
C6 N3 C1 C43 -0.1(4) . . . . ?
C6 N3 C18 C20 86.1(3) . . . . ?
C6 N3 C18 C54 -95.8(3) . . . . ?
C6 C4 C16 N2 -179.9(2) . . . . ?
C6 C4 C16 C32 -0.7(3) . . . . ?
C6 C4 B1 C14 176.2(2) . . . . ?
C6 C4 B1 C43 -3.0(3) . . . . ?
C6 C12 C22 N1 178.0(2) . . . . ?
C6 C12 C22 C32 -2.0(4) . . . . ?
C8 C28 C56 C68 -0.7(4) . . . . ?
C8 C38 C52 O1 178.4(2) . . . . ?
C8 C38 C52 C68 -0.8(4) . . . . ?
C8 C38 C72 C62 159.6(2) . . . . ?
C8 C38 C72 C25 -83.3(3) . . . . ?
C8 C38 C72 C65 36.8(4) . . . . ?
C10 N2 C16 C4 3.6(3) . . . . ?
C10 N2 C16 C32 -175.6(2) . . . . ?
C10 N2 C46 C66 -95.5(3) . . . . ?
C10 N2 C46 C70 87.4(3) . . . . ?
C10 C14 B1 C4 4.1(3) . . . . ?
C10 C14 B1 C43 -176.8(2) . . . . ?
C10 C24 C30 C45 179.3(3) . . . . ?
C10 C24 C76 S2 -1.6(3) . . . . ?
C10 C24 C76 C49 179.0(2) . . . . ?
C12 C22 C32 C16 -1.3(4) . . . . ?
C14 S2 C76 C24 0.4(2) . . . . ?
C14 S2 C76 C49 179.9(3) . . . . ?
C14 C10 C24 C30 -176.8(3) . . . . ?
C14 C10 C24 C76 2.2(3) . . . . ?
C16 N2 C10 C14 -2.6(4) . . . . ?
C16 N2 C10 C24 177.8(2) . . . . ?
C16 N2 C46 C66 88.1(3) . . . . ?
C16 N2 C46 C70 -89.0(3) . . . . ?
C16 C4 C6 N3 177.3(2) . . . . ?
C16 C4 C6 C12 -2.7(3) . . . . ?
C16 C4 B1 C14 -3.0(3) . . . . ?
C16 C4 B1 C43 177.7(2) . . . . ?
C18 N3 C1 C26 -3.2(4) . . . . ?
C18 N3 C1 C43 176.8(2) . . . . ?
C18 N3 C6 C4 -173.1(2) . . . . ?
C18 N3 C6 C12 6.9(3) . . . . ?
C18 C20 C36 C44 0.8(4) . . . . ?
C18 C54 C58 C44 -1.0(4) . . . . ?
C20 C18 C54 C58 2.0(4) . . . . ?
C20 C36 C44 C58 0.2(4) . . . . ?
C20 C36 C44 C53 179.2(3) . . . . ?
C22 N1 C28 C8 -66.0(3) . . . . ?
C22 N1 C28 C56 115.0(3) . . . . ?
C22 N1 C40 C50 156.8(3) . . . . ?
C22 N1 C40 C74 -25.1(4) . . . . ?
C24 C10 C14 S2 -1.9(3) . . . . ?
C24 C10 C14 B1 178.2(2) . . . . ?
C24 C30 C45 C5 1.3(4) . . . . ?
C24 C30 C45 C3 -178.5(2) . . . . ?
C24 C76 C49 C5 1.6(4) . . . . ?
C26 C1 C43 S1 -2.4(3) . . . . ?
C26 C1 C43 B1 174.6(2) . . . . ?
C26 C11 C27 C39 3.0(4) . . . . ?
C28 N1 C22 C12 159.4(2) . . . . ?
C28 N1 C22 C32 -20.6(3) . . . . ?
C28 N1 C40 C50 -35.4(3) . . . . ?
C28 N1 C40 C74 142.7(3) . . . . ?
C28 C8 C38 C52 0.8(4) . . . . ?
C28 C8 C38 C72 176.8(2) . . . . ?
C28 C56 C68 C52 0.7(4) . . . . ?
C30 C24 C76 S2 177.65(19) . . . . ?
C30 C24 C76 C49 -1.8(4) . . . . ?
C30 C45 C3 C63 -116.7(3) . . . . ?
C30 C45 C3 C69 124.7(3) . . . . ?
C30 C45 C3 C71 3.9(4) . . . . ?
C34 C39 C27 C11 -0.3(4) . . . . ?
C36 C44 C58 C54 -0.2(4) . . . . ?
C36 C44 C53 C61 -57.2(3) . . . . ?
C36 C44 C53 C33 62.1(4) . . . . ?
C36 C44 C53 C67 -176.6(3) . . . . ?
C38 C8 C28 N1 -179.1(2) . . . . ?
C38 C8 C28 C56 -0.1(4) . . . . ?
C38 C52 C68 C56 0.1(4) . . . . ?
C40 N1 C22 C12 -33.0(4) . . . . ?
C40 N1 C22 C32 147.0(2) . . . . ?
C40 N1 C28 C8 125.6(3) . . . . ?
C40 N1 C28 C56 -53.4(3) . . . . ?
C40 C50 C64 C77 0.5(5) . . . . ?
C40 C74 C47 C77 1.0(5) . . . . ?
C42 O1 C52 C38 21.5(4) . . . . ?
C42 O1 C52 C68 -159.3(3) . . . . ?
C42 C62 C72 C38 26.0(3) . . . . ?
C42 C62 C72 C25 -91.6(3) . . . . ?
C42 C62 C72 C65 148.8(3) . . . . ?
C42 C62 C57 C15 0.3(4) . . . . ?
C42 C51 C7 C15 0.8(5) . . . . ?
C46 N2 C10 C14 -178.7(2) . . . . ?
C46 N2 C10 C24 1.7(4) . . . . ?
C46 N2 C16 C4 179.9(2) . . . . ?
C46 N2 C16 C32 0.7(3) . . . . ?
C46 C70 C21 C48 -1.0(4) . . . . ?
C48 C60 C66 C46 0.1(4) . . . . ?
C50 C40 C74 C47 1.1(4) . . . . ?
C50 C64 C77 C47 1.5(4) . . . . ?
C50 C64 C77 C29 -175.8(3) . . . . ?
C52 O1 C42 C62 -20.0(4) . . . . ?
C52 O1 C42 C51 160.1(2) . . . . ?
C52 C38 C72 C62 -24.5(3) . . . . ?
C52 C38 C72 C25 92.5(3) . . . . ?
C52 C38 C72 C65 -147.3(3) . . . . ?
C54 C18 C20 C36 -1.9(4) . . . . ?
C58 C44 C53 C61 121.7(3) . . . . ?
C58 C44 C53 C33 -119.0(3) . . . . ?
C58 C44 C53 C67 2.3(4) . . . . ?
C60 C48 C21 C70 0.3(4) . . . . ?
C60 C48 C23 C2 -111.4(3) . . . . ?
C60 C48 C23 C17 8.4(4) . . . . ?
C60 C48 C23 C35 130.0(3) . . . . ?
C62 C42 C51 C7 -0.4(4) . . . . ?
C62 C57 C15 C7 0.1(5) . . . . ?
C64 C77 C47 C74 -2.3(5) . . . . ?
C64 C77 C29 C9 -127.6(3) . . . . ?
C64 C77 C29 C73 114.5(3) . . . . ?
C64 C77 C29 C37 -7.0(5) . . . . ?
C66 C46 C70 C21 1.2(4) . . . . ?
C70 C46 C66 C60 -0.7(4) . . . . ?
C72 C38 C52 O1 2.3(4) . . . . ?
C72 C38 C52 C68 -176.9(3) . . . . ?
C72 C62 C57 C15 -174.5(3) . . . . ?
C74 C40 C50 C64 -1.9(4) . . . . ?
C76 S2 C14 C10 0.9(2) . . . . ?
C76 S2 C14 B1 -179.2(2) . . . . ?
C76 C24 C30 C45 0.4(4) . . . . ?
C39 C34 C41 C26 2.7(4) . . . . ?
C39 C34 C13 C55 -123.5(3) . . . . ?
C39 C34 C13 C59 116.1(3) . . . . ?
C39 C34 C13 C31 -5.3(4) . . . . ?
C5 C45 C3 C63 63.5(3) . . . . ?
C5 C45 C3 C69 -55.1(4) . . . . ?
C5 C45 C3 C71 -175.9(3) . . . . ?
C41 C26 C11 S1 176.26(18) . . . . ?
C41 C26 C11 C27 -2.8(4) . . . . ?
C41 C34 C39 C27 -2.5(4) . . . . ?
C41 C34 C13 C55 55.8(3) . . . . ?
C41 C34 C13 C59 -64.6(3) . . . . ?
C41 C34 C13 C31 174.0(3) . . . . ?
C21 C48 C60 C66 0.2(4) . . . . ?
C21 C48 C23 C2 66.5(3) . . . . ?
C21 C48 C23 C17 -173.7(3) . . . . ?
C21 C48 C23 C35 -52.1(4) . . . . ?
C43 S1 C11 C26 0.4(2) . . . . ?
C43 S1 C11 C27 179.4(3) . . . . ?
C43 C1 C26 C41 -174.9(3) . . . . ?
C43 C1 C26 C11 2.7(3) . . . . ?
C11 S1 C43 C1 1.2(2) . . . . ?
C11 S1 C43 B1 -175.7(2) . . . . ?
C11 C26 C41 C34 -0.1(4) . . . . ?
C45 C5 C49 C76 0.2(4) . . . . ?
C23 C48 C60 C66 178.1(2) . . . . ?
C23 C48 C21 C70 -177.7(2) . . . . ?
C47 C77 C29 C9 55.2(4) . . . . ?
C47 C77 C29 C73 -62.7(4) . . . . ?
C47 C77 C29 C37 175.8(4) . . . . ?
C49 C5 C45 C30 -1.6(4) . . . . ?
C49 C5 C45 C3 178.2(3) . . . . ?
C51 C42 C62 C72 174.7(3) . . . . ?
C51 C42 C62 C57 -0.2(4) . . . . ?
C51 C7 C15 C57 -0.6(5) . . . . ?
C13 C34 C39 C27 176.9(3) . . . . ?
C13 C34 C41 C26 -176.7(2) . . . . ?
C53 C44 C58 C54 -179.1(3) . . . . ?
C57 C62 C72 C38 -159.4(3) . . . . ?
C57 C62 C72 C25 83.0(3) . . . . ?
C57 C62 C72 C65 -36.6(4) . . . . ?
C29 C77 C47 C74 175.1(3) . . . . ?
B1 C4 C6 N3 -1.9(3) . . . . ?
B1 C4 C6 C12 178.0(2) . . . . ?
B1 C4 C16 N2 -0.6(3) . . . . ?
B1 C4 C16 C32 178.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SBN-1
_database_code_depnum_ccdc_archive 'CCDC 2348531'
loop_
_audit_author_name
_audit_author_address
'Wenkun Han'
;Jilin OLed Materials Tech Co Ltd
China
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H62 B N3 S2'
_chemical_formula_sum            'C62 H62 B N3 S2'
_chemical_formula_weight         924.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.434(2)
_cell_length_b                   10.2746(9)
_cell_length_c                   24.740(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.216(3)
_cell_angle_gamma                90
_cell_volume                     5821.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      28.654
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            154316
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.843
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6986
_reflns_number_total             15178
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         15178
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.0985
_refine_ls_restrained_S_all      1.037
_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)+(0.1337P)²+3.1571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.3052
_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. Uiso/Uaniso restraints and constraints
C43 \\sim C15: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C61 \\sim C43: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C15) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C22(H22), C26(H26), C28(H28), C34(H34), C38(H38),
 C42(H42), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54), C62(H62), C31(H31),
  C2(H2), C17(H17), C35(H35), C37(H37), C19(H19), C5(H5), C21(H21), C11(H11),
 C45(H45), C23(H23), C47(H47)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C51(H51A,H51B,H51C), C13(H13A,H13B,H13C), C53(H53A,H53B,
 H53C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C), C57(H57A,
 H57B,H57C), C29(H29A,H29B,H29C), C59(H59A,H59B,H59C), C15(H15A,H15B,H15C),
 C61(H61A,H61B,H61C)
;
_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 0.15892(4) 0.86611(10) 0.50755(4) 0.0683(3) Uani 1 1 d . . . . .
S2 S 0.28201(5) 0.85126(12) 0.44866(4) 0.0781(3) Uani 1 1 d . . . . .
N3 N 0.23097(11) 0.7830(3) 0.66150(11) 0.0518(7) Uani 1 1 d . . . . .
N2 N 0.40252(12) 0.7643(3) 0.57977(12) 0.0579(7) Uani 1 1 d . . . . .
N1 N 0.42033(13) 0.6934(3) 0.77669(12) 0.0643(8) Uani 1 1 d . . . . .
C1 C 0.19326(14) 0.8117(3) 0.61135(14) 0.0505(8) Uani 1 1 d . . . . .
C4 C 0.29175(14) 0.7662(3) 0.66712(14) 0.0501(8) Uani 1 1 d . . . . .
C6 C 0.21474(14) 0.8321(3) 0.56424(14) 0.0526(8) Uani 1 1 d . . . . .
C8 C 0.20833(13) 0.7681(3) 0.71102(14) 0.0505(8) Uani 1 1 d . . . . .
C10 C 0.31555(13) 0.7760(3) 0.61894(13) 0.0490(8) Uani 1 1 d . . . . .
C12 C 0.46382(14) 0.7366(3) 0.58707(14) 0.0549(8) Uani 1 1 d . . . . .
C14 C 0.47456(15) 0.6260(3) 0.78505(15) 0.0572(9) Uani 1 1 d . . . . .
C16 C 0.19806(14) 0.8760(3) 0.74070(15) 0.0542(8) Uani 1 1 d . . . . .
H16 H 0.205814 0.958886 0.729011 0.065 Uiso 1 1 calc R U . . .
C18 C 0.12942(14) 0.8208(3) 0.60218(16) 0.0546(8) Uani 1 1 d . . . . .
C20 C 0.17607(16) 0.8599(3) 0.78812(16) 0.0606(9) Uani 1 1 d . . . . .
H20 H 0.168812 0.933114 0.807749 0.073 Uiso 1 1 calc R U . . .
C22 C 0.32642(14) 0.7393(3) 0.71870(14) 0.0548(8) Uani 1 1 d . . . . .
H22 H 0.309942 0.733543 0.749669 0.066 Uiso 1 1 calc R U . . .
C24 C 0.38639(14) 0.7209(3) 0.72356(14) 0.0554(8) Uani 1 1 d . . . . .
C26 C 0.48495(16) 0.5282(4) 0.75011(16) 0.0705(11) Uani 1 1 d . . . . .
H26 H 0.455304 0.502556 0.720803 0.085 Uiso 1 1 calc R U . . .
C28 C 0.19711(14) 0.6453(3) 0.72889(15) 0.0560(9) Uani 1 1 d . . . . .
H28 H 0.203952 0.572311 0.708928 0.067 Uiso 1 1 calc R U . . .
C30 C 0.40280(15) 0.7449(3) 0.82455(14) 0.0554(8) Uani 1 1 d . . . . .
C32 C 0.37696(14) 0.7566(3) 0.62612(14) 0.0528(8) Uani 1 1 d . . . . .
C34 C 0.51924(16) 0.6547(4) 0.83060(15) 0.0666(10) Uani 1 1 d . . . . .
H34 H 0.513118 0.716844 0.856123 0.080 Uiso 1 1 calc R U . . .
C36 C 0.37053(15) 0.7940(3) 0.52670(14) 0.0551(8) Uani 1 1 d . . . . .
C38 C 0.41179(14) 0.7314(4) 0.67800(14) 0.0587(9) Uani 1 1 d . . . . .
H38 H 0.451936 0.721670 0.682071 0.070 Uiso 1 1 calc R U . . .
C40 C 0.31127(15) 0.8188(3) 0.51731(14) 0.0573(9) Uani 1 1 d . . . . .
C42 C 0.17594(15) 0.6310(3) 0.77591(16) 0.0621(10) Uani 1 1 d . . . . .
H42 H 0.168836 0.547662 0.787566 0.075 Uiso 1 1 calc R U . . .
C44 C 0.57197(16) 0.5922(4) 0.83795(15) 0.0674(10) Uani 1 1 d . . . . .
H44 H 0.600880 0.613492 0.868620 0.081 Uiso 1 1 calc R U . . .
C46 C 0.08980(15) 0.8032(3) 0.63703(18) 0.0664(10) Uani 1 1 d . . . . .
H46 H 0.103316 0.780652 0.673918 0.080 Uiso 1 1 calc R U . . .
C48 C 0.38951(17) 0.6631(3) 0.86379(17) 0.0668(10) Uani 1 1 d . . . . .
H48 H 0.390845 0.573513 0.858886 0.080 Uiso 1 1 calc R U . . .
C50 C 0.58413(15) 0.4981(4) 0.80141(15) 0.0624(9) Uani 1 1 d . . . . .
C52 C 0.48227(16) 0.6130(4) 0.58173(17) 0.0675(10) Uani 1 1 d . . . . .
H52 H 0.455372 0.545248 0.576442 0.081 Uiso 1 1 calc R U . . .
C54 C 0.53894(17) 0.4678(4) 0.75811(16) 0.0712(11) Uani 1 1 d . . . . .
H54 H 0.544825 0.404196 0.733118 0.085 Uiso 1 1 calc R U . . .
C56 C 0.16464(15) 0.7375(3) 0.80701(15) 0.0571(9) Uani 1 1 d . . . . .
C58 C 0.37163(17) 0.8443(3) 0.92030(15) 0.0616(9) Uani 1 1 d . . . . .
C60 C 0.39349(17) 0.8021(3) 0.47637(16) 0.0617(9) Uani 1 1 d . . . . .
C62 C 0.37406(18) 0.7129(4) 0.91083(17) 0.0694(10) Uani 1 1 d . . . . .
H62 H 0.365050 0.655360 0.936814 0.083 Uiso 1 1 calc R U . . .
C31 C 0.40063(19) 0.8768(4) 0.83261(16) 0.0714(11) Uani 1 1 d . . . . .
H31 H 0.409462 0.933717 0.806333 0.086 Uiso 1 1 calc R U . . .
C2 C 0.50404(17) 0.8359(4) 0.59718(19) 0.0748(11) Uani 1 1 d . . . . .
H2 H 0.492145 0.920371 0.602672 0.090 Uiso 1 1 calc R U . . .
C33 C 0.58211(15) 0.6861(4) 0.59276(16) 0.0626(9) Uani 1 1 d . . . . .
C17 C 0.3854(2) 0.9248(4) 0.87952(16) 0.0743(11) Uani 1 1 d . . . . .
H17 H 0.384217 1.014532 0.884209 0.089 Uiso 1 1 calc R U . . .
C35 C 0.54059(17) 0.5867(4) 0.58404(18) 0.0728(11) Uani 1 1 d . . . . .
H35 H 0.552317 0.501592 0.579726 0.087 Uiso 1 1 calc R U . . .
C9 C 0.10602(15) 0.8501(3) 0.54652(17) 0.0637(10) Uani 1 1 d . . . . .
C37 C 0.56244(17) 0.8093(4) 0.59911(19) 0.0778(12) Uani 1 1 d . . . . .
H37 H 0.589128 0.877476 0.604928 0.093 Uiso 1 1 calc R U . . .
C19 C 0.44971(19) 0.7835(4) 0.46582(19) 0.0804(12) Uani 1 1 d . . . . .
H19 H 0.480916 0.763610 0.494665 0.097 Uiso 1 1 calc R U . . .
B1 B 0.27849(17) 0.8111(4) 0.56421(17) 0.0534(9) Uani 1 1 d . . . . .
C39 C 0.34867(19) 0.8333(4) 0.43089(17) 0.0691(10) Uani 1 1 d . . . . .
C5 C 0.04647(18) 0.8646(4) 0.5260(2) 0.0826(13) Uani 1 1 d . . . . .
H5 H 0.032225 0.884305 0.488958 0.099 Uiso 1 1 calc R U . . .
C41 C 0.64432(17) 0.4339(5) 0.81099(16) 0.0740(11) Uani 1 1 d . . . . .
C21 C 0.03096(17) 0.8195(4) 0.6164(2) 0.0805(12) Uani 1 1 d . . . . .
H21 H 0.005104 0.810354 0.639907 0.097 Uiso 1 1 calc R U . . .
C43 C 0.6460(3) 0.6618(6) 0.5932(3) 0.1221(13) Uani 1 1 d . U . . .
C11 C 0.00927(18) 0.8495(5) 0.5609(2) 0.0926(15) Uani 1 1 d . . . . .
H11 H -0.030717 0.859286 0.547728 0.111 Uiso 1 1 calc R U . . .
C45 C 0.4135(3) 0.8250(5) 0.3691(2) 0.0950(15) Uani 1 1 d . . . . .
H45 H 0.420648 0.831813 0.333602 0.114 Uiso 1 1 calc R U . . .
C23 C 0.3591(2) 0.8450(4) 0.37752(19) 0.0856(13) Uani 1 1 d . . . . .
H23 H 0.328786 0.866436 0.348047 0.103 Uiso 1 1 calc R U . . .
C47 C 0.4583(2) 0.7948(5) 0.4126(2) 0.0903(14) Uani 1 1 d . . . . .
H47 H 0.495481 0.781578 0.406041 0.108 Uiso 1 1 calc R U . . .
C3 C 0.3559(2) 0.9045(4) 0.97175(18) 0.0816(12) Uani 1 1 d . . . . .
C49 C 0.1430(2) 0.7154(4) 0.86015(19) 0.0828(13) Uani 1 1 d . . . . .
C25 C 0.3414(3) 0.8000(5) 1.01133(19) 0.1044(17) Uani 1 1 d . . . . .
H25A H 0.329798 0.841332 1.042095 0.157 Uiso 1 1 calc R U . . .
H25B H 0.375278 0.747117 1.024536 0.157 Uiso 1 1 calc R U . . .
H25C H 0.310123 0.746247 0.992064 0.157 Uiso 1 1 calc R U . . .
C51 C 0.1240(2) 0.8405(5) 0.8840(2) 0.0988(16) Uani 1 1 d . . . . .
H51A H 0.112663 0.821962 0.918302 0.148 Uiso 1 1 calc R U . . .
H51B H 0.091469 0.877364 0.858369 0.148 Uiso 1 1 calc R U . . .
H51C H 0.155824 0.901276 0.890432 0.148 Uiso 1 1 calc R U . . .
C13 C 0.6565(2) 0.3676(6) 0.8674(2) 0.121(2) Uani 1 1 d . . . . .
H13A H 0.692779 0.320903 0.872465 0.182 Uiso 1 1 calc R U . . .
H13B H 0.625496 0.307995 0.869314 0.182 Uiso 1 1 calc R U . . .
H13C H 0.659068 0.432121 0.895839 0.182 Uiso 1 1 calc R U . . .
C53 C 0.6910(2) 0.5395(6) 0.8114(2) 0.1174(19) Uani 1 1 d . . . . .
H53A H 0.693144 0.594433 0.843147 0.176 Uiso 1 1 calc R U . . .
H53B H 0.680733 0.591016 0.778360 0.176 Uiso 1 1 calc R U . . .
H53C H 0.728223 0.499071 0.812865 0.176 Uiso 1 1 calc R U . . .
C27 C 0.6494(2) 0.3376(6) 0.7659(2) 0.1157(19) Uani 1 1 d . . . . .
H27A H 0.688361 0.303435 0.772505 0.174 Uiso 1 1 calc R U . . .
H27B H 0.640733 0.380664 0.730672 0.174 Uiso 1 1 calc R U . . .
H27C H 0.622214 0.267658 0.765930 0.174 Uiso 1 1 calc R U . . .
C55 C 0.3013(3) 0.9905(5) 0.9534(2) 0.120(2) Uani 1 1 d . . . . .
H55A H 0.270084 0.939040 0.932576 0.180 Uiso 1 1 calc R U . . .
H55B H 0.310162 1.060428 0.930748 0.180 Uiso 1 1 calc R U . . .
H55C H 0.289796 1.025616 0.985409 0.180 Uiso 1 1 calc R U . . .
C7 C 0.1947(3) 0.6555(6) 0.9029(2) 0.128(2) Uani 1 1 d . . . . .
H7A H 0.226807 0.715518 0.909567 0.192 Uiso 1 1 calc R U . . .
H7B H 0.206663 0.575596 0.888479 0.192 Uiso 1 1 calc R U . . .
H7C H 0.182486 0.638481 0.936852 0.192 Uiso 1 1 calc R U . . .
C57 C 0.4068(3) 0.9866(6) 1.0014(2) 0.128(2) Uani 1 1 d . . . . .
H57A H 0.397311 1.024450 1.033891 0.193 Uiso 1 1 calc R U . . .
H57B H 0.414348 1.054568 0.977222 0.193 Uiso 1 1 calc R U . . .
H57C H 0.440819 0.932861 1.011852 0.193 Uiso 1 1 calc R U . . .
C29 C 0.6694(3) 0.7608(8) 0.5583(3) 0.171(3) Uani 1 1 d . . . . .
H29A H 0.658244 0.846613 0.567444 0.256 Uiso 1 1 calc R U . . .
H29B H 0.653694 0.743886 0.519870 0.256 Uiso 1 1 calc R U . . .
H29C H 0.711236 0.754973 0.565408 0.256 Uiso 1 1 calc R U . . .
C59 C 0.0921(3) 0.6191(6) 0.8504(3) 0.158(3) Uani 1 1 d . . . . .
H59A H 0.076933 0.611695 0.883437 0.237 Uiso 1 1 calc R U . . .
H59B H 0.105470 0.535415 0.841056 0.237 Uiso 1 1 calc R U . . .
H59C H 0.061855 0.649600 0.820645 0.237 Uiso 1 1 calc R U . . .
C15 C 0.6826(3) 0.6837(7) 0.6504(3) 0.1333(14) Uani 1 1 d . U . . .
H15A H 0.723182 0.676222 0.649409 0.200 Uiso 1 1 calc R U . . .
H15B H 0.672826 0.619649 0.675235 0.200 Uiso 1 1 calc R U . . .
H15C H 0.675018 0.769066 0.663004 0.200 Uiso 1 1 calc R U . . .
C61 C 0.6578(3) 0.5308(6) 0.5728(3) 0.1349(14) Uani 1 1 d . U . . .
H61A H 0.635169 0.518644 0.536047 0.202 Uiso 1 1 calc R U . . .
H61B H 0.647385 0.465578 0.596818 0.202 Uiso 1 1 calc R U . . .
H61C H 0.698588 0.523267 0.572521 0.202 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
S1 C6 1.739(3) . ?
S1 C9 1.732(4) . ?
S2 C40 1.724(4) . ?
S2 C39 1.720(4) . ?
N3 C1 1.394(4) . ?
N3 C4 1.412(4) . ?
N3 C8 1.443(4) . ?
N2 C12 1.438(4) . ?
N2 C32 1.404(4) . ?
N2 C36 1.401(4) . ?
N1 C14 1.424(4) . ?
N1 C24 1.413(4) . ?
N1 C30 1.434(4) . ?
C1 C6 1.380(5) . ?
C1 C18 1.468(4) . ?
C4 C10 1.423(5) . ?
C4 C22 1.388(5) . ?
C6 B1 1.509(5) . ?
C8 C16 1.378(4) . ?
C8 C28 1.381(5) . ?
C10 C32 1.426(4) . ?
C10 B1 1.490(5) . ?
C12 C52 1.357(5) . ?
C12 C2 1.376(5) . ?
C14 C26 1.380(5) . ?
C14 C34 1.398(5) . ?
C16 H16 0.9300 . ?
C16 C20 1.388(5) . ?
C18 C46 1.406(5) . ?
C18 C9 1.403(5) . ?
C20 H20 0.9300 . ?
C20 C56 1.387(5) . ?
C22 H22 0.9300 . ?
C22 C24 1.398(5) . ?
C24 C38 1.386(5) . ?
C26 H26 0.9300 . ?
C26 C54 1.385(5) . ?
C28 H28 0.9300 . ?
C28 C42 1.365(5) . ?
C30 C48 1.368(5) . ?
C30 C31 1.372(5) . ?
C32 C38 1.392(5) . ?
C34 H34 0.9300 . ?
C34 C44 1.370(5) . ?
C36 C40 1.382(5) . ?
C36 C60 1.460(5) . ?
C38 H38 0.9300 . ?
C40 B1 1.523(5) . ?
C42 H42 0.9300 . ?
C42 C56 1.395(5) . ?
C44 H44 0.9300 . ?
C44 C50 1.394(5) . ?
C46 H46 0.9300 . ?
C46 C21 1.376(5) . ?
C48 H48 0.9300 . ?
C48 C62 1.388(5) . ?
C50 C54 1.373(5) . ?
C50 C41 1.529(5) . ?
C52 H52 0.9300 . ?
C52 C35 1.382(5) . ?
C54 H54 0.9300 . ?
C56 C49 1.523(5) . ?
C58 C62 1.373(5) . ?
C58 C17 1.394(5) . ?
C58 C3 1.529(5) . ?
C60 C19 1.409(5) . ?
C60 C39 1.404(5) . ?
C62 H62 0.9300 . ?
C31 H31 0.9300 . ?
C31 C17 1.376(5) . ?
C2 H2 0.9300 . ?
C2 C37 1.386(5) . ?
C33 C35 1.395(5) . ?
C33 C37 1.367(5) . ?
C33 C43 1.515(7) . ?
C17 H17 0.9300 . ?
C35 H35 0.9300 . ?
C9 C5 1.388(5) . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C19 C47 1.378(6) . ?
C39 C23 1.398(6) . ?
C5 H5 0.9300 . ?
C5 C11 1.358(6) . ?
C41 C13 1.524(6) . ?
C41 C53 1.540(7) . ?
C41 C27 1.514(6) . ?
C21 H21 0.9300 . ?
C21 C11 1.393(7) . ?
C43 C29 1.511(8) . ?
C43 C15 1.509(8) . ?
C43 C61 1.484(8) . ?
C11 H11 0.9300 . ?
C45 H45 0.9300 . ?
C45 C23 1.351(6) . ?
C45 C47 1.370(7) . ?
C23 H23 0.9300 . ?
C47 H47 0.9300 . ?
C3 C25 1.539(6) . ?
C3 C55 1.542(6) . ?
C3 C57 1.517(7) . ?
C49 C51 1.520(6) . ?
C49 C7 1.556(7) . ?
C49 C59 1.529(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C6 92.12(18) . . ?
C39 S2 C40 92.16(19) . . ?
C1 N3 C4 123.4(3) . . ?
C1 N3 C8 120.0(3) . . ?
C4 N3 C8 116.6(3) . . ?
C32 N2 C12 118.3(3) . . ?
C36 N2 C12 118.9(3) . . ?
C36 N2 C32 122.8(3) . . ?
C14 N1 C30 117.6(3) . . ?
C24 N1 C14 122.8(3) . . ?
C24 N1 C30 119.4(3) . . ?
N3 C1 C18 125.8(3) . . ?
C6 C1 N3 120.5(3) . . ?
C6 C1 C18 113.7(3) . . ?
N3 C4 C10 118.4(3) . . ?
C22 C4 N3 119.8(3) . . ?
C22 C4 C10 121.8(3) . . ?
C1 C6 S1 111.4(2) . . ?
C1 C6 B1 121.1(3) . . ?
B1 C6 S1 127.2(3) . . ?
C16 C8 N3 120.3(3) . . ?
C16 C8 C28 119.9(3) . . ?
C28 C8 N3 119.8(3) . . ?
C4 C10 C32 116.7(3) . . ?
C4 C10 B1 121.5(3) . . ?
C32 C10 B1 121.7(3) . . ?
C52 C12 N2 120.2(3) . . ?
C52 C12 C2 119.4(3) . . ?
C2 C12 N2 120.3(3) . . ?
C26 C14 N1 122.3(3) . . ?
C26 C14 C34 117.2(3) . . ?
C34 C14 N1 120.5(3) . . ?
C8 C16 H16 120.2 . . ?
C8 C16 C20 119.5(3) . . ?
C20 C16 H16 120.2 . . ?
C46 C18 C1 132.9(3) . . ?
C9 C18 C1 109.8(3) . . ?
C9 C18 C46 117.2(3) . . ?
C16 C20 H20 119.2 . . ?
C56 C20 C16 121.7(3) . . ?
C56 C20 H20 119.2 . . ?
C4 C22 H22 120.4 . . ?
C4 C22 C24 119.2(3) . . ?
C24 C22 H22 120.4 . . ?
C22 C24 N1 117.7(3) . . ?
C38 C24 N1 121.2(3) . . ?
C38 C24 C22 121.1(3) . . ?
C14 C26 H26 119.6 . . ?
C14 C26 C54 120.9(3) . . ?
C54 C26 H26 119.6 . . ?
C8 C28 H28 120.0 . . ?
C42 C28 C8 119.9(3) . . ?
C42 C28 H28 120.0 . . ?
C48 C30 N1 120.5(3) . . ?
C48 C30 C31 118.8(3) . . ?
C31 C30 N1 120.7(3) . . ?
N2 C32 C10 119.0(3) . . ?
C38 C32 N2 119.7(3) . . ?
C38 C32 C10 121.3(3) . . ?
C14 C34 H34 119.7 . . ?
C44 C34 C14 120.6(4) . . ?
C44 C34 H34 119.7 . . ?
N2 C36 C60 126.2(3) . . ?
C40 C36 N2 121.1(3) . . ?
C40 C36 C60 112.6(3) . . ?
C24 C38 C32 119.7(3) . . ?
C24 C38 H38 120.1 . . ?
C32 C38 H38 120.1 . . ?
C36 C40 S2 112.2(3) . . ?
C36 C40 B1 120.9(3) . . ?
B1 C40 S2 126.9(3) . . ?
C28 C42 H42 118.9 . . ?
C28 C42 C56 122.1(3) . . ?
C56 C42 H42 118.9 . . ?
C34 C44 H44 118.6 . . ?
C34 C44 C50 122.8(3) . . ?
C50 C44 H44 118.6 . . ?
C18 C46 H46 120.1 . . ?
C21 C46 C18 119.8(4) . . ?
C21 C46 H46 120.1 . . ?
C30 C48 H48 119.7 . . ?
C30 C48 C62 120.5(3) . . ?
C62 C48 H48 119.7 . . ?
C44 C50 C41 120.5(3) . . ?
C54 C50 C44 115.7(3) . . ?
C54 C50 C41 123.9(4) . . ?
C12 C52 H52 119.6 . . ?
C12 C52 C35 120.8(3) . . ?
C35 C52 H52 119.6 . . ?
C26 C54 H54 118.6 . . ?
C50 C54 C26 122.7(4) . . ?
C50 C54 H54 118.6 . . ?
C20 C56 C42 116.9(3) . . ?
C20 C56 C49 123.3(3) . . ?
C42 C56 C49 119.7(3) . . ?
C62 C58 C17 115.8(4) . . ?
C62 C58 C3 124.5(3) . . ?
C17 C58 C3 119.7(3) . . ?
C19 C60 C36 132.7(4) . . ?
C39 C60 C36 110.4(3) . . ?
C39 C60 C19 116.9(4) . . ?
C48 C62 H62 118.9 . . ?
C58 C62 C48 122.2(3) . . ?
C58 C62 H62 118.9 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C17 120.1(3) . . ?
C17 C31 H31 120.0 . . ?
C12 C2 H2 120.2 . . ?
C12 C2 C37 119.5(4) . . ?
C37 C2 H2 120.2 . . ?
C35 C33 C43 122.4(4) . . ?
C37 C33 C35 117.0(3) . . ?
C37 C33 C43 120.6(4) . . ?
C58 C17 H17 118.7 . . ?
C31 C17 C58 122.5(3) . . ?
C31 C17 H17 118.7 . . ?
C52 C35 C33 121.0(4) . . ?
C52 C35 H35 119.5 . . ?
C33 C35 H35 119.5 . . ?
C18 C9 S1 112.9(3) . . ?
C5 C9 S1 124.7(4) . . ?
C5 C9 C18 122.3(4) . . ?
C2 C37 H37 118.9 . . ?
C33 C37 C2 122.2(4) . . ?
C33 C37 H37 118.9 . . ?
C60 C19 H19 120.1 . . ?
C47 C19 C60 119.8(4) . . ?
C47 C19 H19 120.1 . . ?
C6 B1 C40 130.7(3) . . ?
C10 B1 C6 114.9(3) . . ?
C10 B1 C40 114.5(3) . . ?
C60 C39 S2 112.7(3) . . ?
C23 C39 S2 125.6(4) . . ?
C23 C39 C60 121.7(4) . . ?
C9 C5 H5 120.4 . . ?
C11 C5 C9 119.1(4) . . ?
C11 C5 H5 120.4 . . ?
C50 C41 C53 109.1(4) . . ?
C13 C41 C50 108.8(3) . . ?
C13 C41 C53 108.3(4) . . ?
C27 C41 C50 112.4(3) . . ?
C27 C41 C13 110.7(4) . . ?
C27 C41 C53 107.4(4) . . ?
C46 C21 H21 119.3 . . ?
C46 C21 C11 121.4(4) . . ?
C11 C21 H21 119.3 . . ?
C29 C43 C33 111.3(5) . . ?
C15 C43 C33 110.2(5) . . ?
C15 C43 C29 103.4(6) . . ?
C61 C43 C33 113.7(5) . . ?
C61 C43 C29 107.5(6) . . ?
C61 C43 C15 110.1(6) . . ?
C5 C11 C21 120.1(4) . . ?
C5 C11 H11 120.0 . . ?
C21 C11 H11 120.0 . . ?
C23 C45 H45 119.9 . . ?
C23 C45 C47 120.2(5) . . ?
C47 C45 H45 119.9 . . ?
C39 C23 H23 120.3 . . ?
C45 C23 C39 119.5(5) . . ?
C45 C23 H23 120.3 . . ?
C19 C47 H47 119.1 . . ?
C45 C47 C19 121.9(5) . . ?
C45 C47 H47 119.1 . . ?
C58 C3 C25 111.8(3) . . ?
C58 C3 C55 108.5(4) . . ?
C25 C3 C55 107.9(4) . . ?
C57 C3 C58 108.9(4) . . ?
C57 C3 C25 109.7(4) . . ?
C57 C3 C55 110.0(4) . . ?
C56 C49 C7 106.9(4) . . ?
C56 C49 C59 110.6(4) . . ?
C51 C49 C56 112.8(3) . . ?
C51 C49 C7 108.7(4) . . ?
C51 C49 C59 109.0(4) . . ?
C59 C49 C7 108.7(5) . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C13 H13A 109.5 . . ?
C41 C13 H13B 109.5 . . ?
C41 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C41 C53 H53A 109.5 . . ?
C41 C53 H53B 109.5 . . ?
C41 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C41 C27 H27A 109.5 . . ?
C41 C27 H27B 109.5 . . ?
C41 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C55 H55A 109.5 . . ?
C3 C55 H55B 109.5 . . ?
C3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C7 H7A 109.5 . . ?
C49 C7 H7B 109.5 . . ?
C49 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C57 H57A 109.5 . . ?
C3 C57 H57B 109.5 . . ?
C3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C43 C29 H29A 109.5 . . ?
C43 C29 H29B 109.5 . . ?
C43 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C49 C59 H59A 109.5 . . ?
C49 C59 H59B 109.5 . . ?
C49 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C43 C15 H15A 109.5 . . ?
C43 C15 H15B 109.5 . . ?
C43 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C61 H61A 109.5 . . ?
C43 C61 H61B 109.5 . . ?
C43 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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 C6 B1 C10 -176.7(2) . . . . ?
S1 C6 B1 C40 2.8(6) . . . . ?
S1 C9 C5 C11 -180.0(3) . . . . ?
S2 C40 B1 C6 -1.8(6) . . . . ?
S2 C40 B1 C10 177.7(3) . . . . ?
S2 C39 C23 C45 -178.2(4) . . . . ?
N3 C1 C6 S1 -180.0(2) . . . . ?
N3 C1 C6 B1 6.1(5) . . . . ?
N3 C1 C18 C46 -1.2(6) . . . . ?
N3 C1 C18 C9 -179.4(3) . . . . ?
N3 C4 C10 C32 -179.1(3) . . . . ?
N3 C4 C10 B1 3.7(5) . . . . ?
N3 C4 C22 C24 179.0(3) . . . . ?
N3 C8 C16 C20 179.8(3) . . . . ?
N3 C8 C28 C42 179.7(3) . . . . ?
N2 C12 C52 C35 174.5(4) . . . . ?
N2 C12 C2 C37 -174.1(4) . . . . ?
N2 C32 C38 C24 -178.5(3) . . . . ?
N2 C36 C40 S2 -179.5(3) . . . . ?
N2 C36 C40 B1 -1.7(5) . . . . ?
N2 C36 C60 C19 0.6(6) . . . . ?
N2 C36 C60 C39 179.7(3) . . . . ?
N1 C14 C26 C54 177.5(4) . . . . ?
N1 C14 C34 C44 -178.4(4) . . . . ?
N1 C24 C38 C32 179.0(3) . . . . ?
N1 C30 C48 C62 178.3(3) . . . . ?
N1 C30 C31 C17 -178.1(4) . . . . ?
C1 N3 C4 C10 -1.5(4) . . . . ?
C1 N3 C4 C22 179.2(3) . . . . ?
C1 N3 C8 C16 -82.5(4) . . . . ?
C1 N3 C8 C28 97.8(4) . . . . ?
C1 C6 B1 C10 -3.8(5) . . . . ?
C1 C6 B1 C40 175.7(3) . . . . ?
C1 C18 C46 C21 179.6(3) . . . . ?
C1 C18 C9 S1 -0.2(4) . . . . ?
C1 C18 C9 C5 -180.0(3) . . . . ?
C4 N3 C1 C6 -3.5(5) . . . . ?
C4 N3 C1 C18 175.3(3) . . . . ?
C4 N3 C8 C16 97.9(4) . . . . ?
C4 N3 C8 C28 -81.9(4) . . . . ?
C4 C10 C32 N2 179.5(3) . . . . ?
C4 C10 C32 C38 -1.0(5) . . . . ?
C4 C10 B1 C6 -1.1(5) . . . . ?
C4 C10 B1 C40 179.3(3) . . . . ?
C4 C22 C24 N1 -179.9(3) . . . . ?
C4 C22 C24 C38 1.2(5) . . . . ?
C6 S1 C9 C18 0.7(3) . . . . ?
C6 S1 C9 C5 -179.5(3) . . . . ?
C6 C1 C18 C46 177.6(3) . . . . ?
C6 C1 C18 C9 -0.6(4) . . . . ?
C8 N3 C1 C6 177.0(3) . . . . ?
C8 N3 C1 C18 -4.3(5) . . . . ?
C8 N3 C4 C10 178.1(3) . . . . ?
C8 N3 C4 C22 -1.2(4) . . . . ?
C8 C16 C20 C56 0.7(5) . . . . ?
C8 C28 C42 C56 0.4(5) . . . . ?
C10 C4 C22 C24 -0.2(5) . . . . ?
C10 C32 C38 C24 2.0(5) . . . . ?
C12 N2 C32 C10 -176.2(3) . . . . ?
C12 N2 C32 C38 4.3(5) . . . . ?
C12 N2 C36 C40 178.7(3) . . . . ?
C12 N2 C36 C60 -1.0(5) . . . . ?
C12 C52 C35 C33 1.0(6) . . . . ?
C12 C2 C37 C33 -1.8(7) . . . . ?
C14 N1 C24 C22 155.4(3) . . . . ?
C14 N1 C24 C38 -25.6(5) . . . . ?
C14 N1 C30 C48 -66.4(5) . . . . ?
C14 N1 C30 C31 111.8(4) . . . . ?
C14 C26 C54 C50 2.0(7) . . . . ?
C14 C34 C44 C50 -0.1(6) . . . . ?
C16 C8 C28 C42 -0.1(5) . . . . ?
C16 C20 C56 C42 -0.4(5) . . . . ?
C16 C20 C56 C49 177.3(4) . . . . ?
C18 C1 C6 S1 1.1(4) . . . . ?
C18 C1 C6 B1 -172.8(3) . . . . ?
C18 C46 C21 C11 1.9(6) . . . . ?
C18 C9 C5 C11 -0.2(6) . . . . ?
C20 C56 C49 C51 11.3(6) . . . . ?
C20 C56 C49 C7 -108.1(5) . . . . ?
C20 C56 C49 C59 133.7(5) . . . . ?
C22 C4 C10 C32 0.1(5) . . . . ?
C22 C4 C10 B1 -177.1(3) . . . . ?
C22 C24 C38 C32 -2.1(5) . . . . ?
C24 N1 C14 C26 -34.3(5) . . . . ?
C24 N1 C14 C34 147.5(4) . . . . ?
C24 N1 C30 C48 119.1(4) . . . . ?
C24 N1 C30 C31 -62.7(5) . . . . ?
C26 C14 C34 C44 3.3(6) . . . . ?
C28 C8 C16 C20 -0.5(5) . . . . ?
C28 C42 C56 C20 -0.2(5) . . . . ?
C28 C42 C56 C49 -178.0(4) . . . . ?
C30 N1 C14 C26 151.4(4) . . . . ?
C30 N1 C14 C34 -26.8(5) . . . . ?
C30 N1 C24 C22 -30.4(5) . . . . ?
C30 N1 C24 C38 148.6(3) . . . . ?
C30 C48 C62 C58 -0.3(6) . . . . ?
C30 C31 C17 C58 -0.1(6) . . . . ?
C32 N2 C12 C52 89.1(4) . . . . ?
C32 N2 C12 C2 -93.7(4) . . . . ?
C32 N2 C36 C40 0.6(5) . . . . ?
C32 N2 C36 C60 -179.1(3) . . . . ?
C32 C10 B1 C6 -178.2(3) . . . . ?
C32 C10 B1 C40 2.2(5) . . . . ?
C34 C14 C26 C54 -4.2(6) . . . . ?
C34 C44 C50 C54 -2.2(6) . . . . ?
C34 C44 C50 C41 178.5(4) . . . . ?
C36 N2 C12 C52 -89.0(4) . . . . ?
C36 N2 C12 C2 88.2(4) . . . . ?
C36 N2 C32 C10 1.9(5) . . . . ?
C36 N2 C32 C38 -177.6(3) . . . . ?
C36 C40 B1 C6 -179.2(3) . . . . ?
C36 C40 B1 C10 0.2(5) . . . . ?
C36 C60 C19 C47 178.4(4) . . . . ?
C36 C60 C39 S2 -0.2(4) . . . . ?
C36 C60 C39 C23 -179.1(4) . . . . ?
C40 S2 C39 C60 0.3(3) . . . . ?
C40 S2 C39 C23 179.1(4) . . . . ?
C40 C36 C60 C19 -179.2(4) . . . . ?
C40 C36 C60 C39 -0.1(4) . . . . ?
C42 C56 C49 C51 -171.1(4) . . . . ?
C42 C56 C49 C7 69.5(5) . . . . ?
C42 C56 C49 C59 -48.7(6) . . . . ?
C44 C50 C54 C26 1.3(6) . . . . ?
C44 C50 C41 C13 58.8(5) . . . . ?
C44 C50 C41 C53 -59.2(5) . . . . ?
C44 C50 C41 C27 -178.2(4) . . . . ?
C46 C18 C9 S1 -178.7(3) . . . . ?
C46 C18 C9 C5 1.5(5) . . . . ?
C46 C21 C11 C5 -0.6(7) . . . . ?
C48 C30 C31 C17 0.1(6) . . . . ?
C52 C12 C2 C37 3.1(6) . . . . ?
C54 C50 C41 C13 -120.4(5) . . . . ?
C54 C50 C41 C53 121.6(5) . . . . ?
C54 C50 C41 C27 2.6(6) . . . . ?
C60 C36 C40 S2 0.3(4) . . . . ?
C60 C36 C40 B1 178.1(3) . . . . ?
C60 C19 C47 C45 0.6(7) . . . . ?
C60 C39 C23 C45 0.5(7) . . . . ?
C62 C58 C17 C31 -0.1(6) . . . . ?
C62 C58 C3 C25 -1.5(6) . . . . ?
C62 C58 C3 C55 -120.4(5) . . . . ?
C62 C58 C3 C57 119.9(5) . . . . ?
C31 C30 C48 C62 0.1(6) . . . . ?
C2 C12 C52 C35 -2.7(6) . . . . ?
C17 C58 C62 C48 0.3(6) . . . . ?
C17 C58 C3 C25 179.3(4) . . . . ?
C17 C58 C3 C55 60.4(5) . . . . ?
C17 C58 C3 C57 -59.3(5) . . . . ?
C35 C33 C37 C2 0.1(7) . . . . ?
C35 C33 C43 C29 132.9(6) . . . . ?
C35 C33 C43 C15 -112.9(5) . . . . ?
C35 C33 C43 C61 11.3(8) . . . . ?
C9 S1 C6 C1 -1.1(3) . . . . ?
C9 S1 C6 B1 172.4(3) . . . . ?
C9 C18 C46 C21 -2.3(5) . . . . ?
C9 C5 C11 C21 -0.2(7) . . . . ?
C37 C33 C35 C52 0.3(6) . . . . ?
C37 C33 C43 C29 -44.7(7) . . . . ?
C37 C33 C43 C15 69.5(7) . . . . ?
C37 C33 C43 C61 -166.3(5) . . . . ?
C19 C60 C39 S2 179.1(3) . . . . ?
C19 C60 C39 C23 0.2(6) . . . . ?
B1 C10 C32 N2 -3.3(5) . . . . ?
B1 C10 C32 C38 176.2(3) . . . . ?
C39 S2 C40 C36 -0.3(3) . . . . ?
C39 S2 C40 B1 -178.0(3) . . . . ?
C39 C60 C19 C47 -0.7(6) . . . . ?
C41 C50 C54 C26 -179.4(4) . . . . ?
C43 C33 C35 C52 -177.4(5) . . . . ?
C43 C33 C37 C2 177.9(5) . . . . ?
C23 C45 C47 C19 0.1(8) . . . . ?
C47 C45 C23 C39 -0.7(7) . . . . ?
C3 C58 C62 C48 -178.9(4) . . . . ?
C3 C58 C17 C31 179.1(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 164 electrons were 
found in a volume of 1066Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
4[H2O] per Asymmetric Unit 
which account for 160 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 0.250 -0.161 0.250 503.1 81.5 '8 H2O'
2 -0.250 -0.123 0.750 503.1 81.5 '8 H2O'
3 0.071 0.576 0.981 15.0 0.0 ?
4 0.429 0.076 0.519 15.0 0.0 ?
5 0.571 -0.076 0.481 15.0 0.0 ?
6 0.929 0.424 0.019 15.0 0.0 ?

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