# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_j1_a
_database_code_depnum_ccdc_archive 'CCDC 2294615'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;The University of Georgia
United States of America
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H86 B2 Br6 N4 S3 Si'
_chemical_formula_weight         1572.74

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'
Br Br -0.2901 2.4595 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0692(8)
_cell_length_b                   16.5906(12)
_cell_length_c                   21.0529(15)
_cell_angle_alpha                81.044(2)
_cell_angle_beta                 83.385(2)
_cell_angle_gamma                71.370(2)
_cell_volume                     3610.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9447
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      35.57

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.480
_shelx_estimated_absorpt_T_min   0.422
_shelx_estimated_absorpt_T_max   0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3820
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            178861
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         34.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             30247
_reflns_number_gt                18897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.8911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30247
_refine_ls_number_parameters     863
_refine_ls_number_restraints     514
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.16802(5) 0.61723(4) 0.77553(3) 0.01358(11) Uani 1 1 d . . . . .
S1 S 0.28458(5) 0.84806(3) 0.50542(2) 0.01563(10) Uani 1 1 d . . . . .
S2 S 0.34181(5) 0.64473(4) 0.74274(3) 0.01881(10) Uani 1 1 d . . . . .
S3 S 0.04495(4) 0.68291(3) 0.69976(3) 0.01702(10) Uani 1 1 d . . . . .
B1 B 0.4134(2) 0.78384(15) 0.44671(12) 0.0166(4) Uani 1 1 d . . . . .
B2 B -0.0200(3) 0.48010(17) 0.86120(13) 0.0227(5) Uani 1 1 d . . . . .
Br1 Br 0.40774(2) 0.66443(2) 0.45114(2) 0.02364(5) Uani 1 1 d . . . . .
Br2 Br 0.58859(2) 0.78558(2) 0.45928(2) 0.02603(6) Uani 1 1 d . . . . .
Br3 Br 0.35916(2) 0.85348(2) 0.36091(2) 0.02795(6) Uani 1 1 d . . . . .
Br4 Br 0.03363(3) 0.35697(2) 0.84965(2) 0.04438(8) Uani 1 1 d . . . . .
Br5 Br -0.13722(2) 0.49884(2) 0.94360(2) 0.03445(7) Uani 1 1 d . . . . .
Br6 Br -0.11922(2) 0.55442(2) 0.78702(2) 0.02687(6) Uani 1 1 d . . . . .
N1 N 0.35064(15) 0.73748(11) 0.62006(8) 0.0128(3) Uani 1 1 d . . . . .
N2 N 0.15462(15) 0.76472(11) 0.59316(8) 0.0136(3) Uani 1 1 d . . . . .
N3 N 0.18985(16) 0.51509(11) 0.80843(8) 0.0154(3) Uani 1 1 d . . . . .
N4 N 0.08941(15) 0.65613(11) 0.85057(8) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.26866(17) 0.77796(12) 0.57317(10) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.28468(18) 0.70004(13) 0.66975(10) 0.0142(4) Uani 1 1 d . . . . .
C3 C 0.16363(17) 0.71729(13) 0.65311(10) 0.0138(4) Uani 1 1 d . . . . .
C4 C 0.03142(17) 0.81235(13) 0.56695(10) 0.0140(4) Uani 1 1 d . . . . .
C5 C -0.01498(18) 0.77789(13) 0.52195(10) 0.0163(4) Uani 1 1 d . . . . .
C6 C -0.13714(19) 0.82377(15) 0.50260(11) 0.0223(5) Uani 1 1 d . . . . .
H6 H -0.171828 0.803530 0.471341 0.027 Uiso 1 1 calc R U . . .
C7 C -0.2088(2) 0.89788(15) 0.52780(12) 0.0241(5) Uani 1 1 d . . . . .
H7 H -0.292819 0.926707 0.514811 0.029 Uiso 1 1 calc R U . . .
C8 C -0.15965(19) 0.93041(14) 0.57157(11) 0.0214(4) Uani 1 1 d . . . . .
H8 H -0.209749 0.981824 0.588133 0.026 Uiso 1 1 calc R U . . .
C9 C -0.03599(18) 0.88829(13) 0.59202(10) 0.0164(4) Uani 1 1 d . . . . .
C10 C 0.0181(2) 0.92855(14) 0.63725(11) 0.0198(4) Uani 1 1 d . . . . .
H10 H 0.105976 0.889726 0.646116 0.024 Uiso 1 1 calc R U . . .
C11 C 0.0305(2) 1.01490(15) 0.60535(13) 0.0285(5) Uani 1 1 d . . . . .
H11A H 0.065594 1.039933 0.635255 0.043 Uiso 1 1 calc R U . . .
H11B H 0.087823 1.006679 0.566168 0.043 Uiso 1 1 calc R U . . .
H11C H -0.053852 1.053547 0.594123 0.043 Uiso 1 1 calc R U . . .
C12 C -0.0603(3) 0.93769(18) 0.70170(12) 0.0334(6) Uani 1 1 d . . . . .
H12A H -0.021814 0.963916 0.729251 0.050 Uiso 1 1 calc R U . . .
H12B H -0.147897 0.974071 0.694419 0.050 Uiso 1 1 calc R U . . .
H12C H -0.061396 0.880953 0.722864 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0584(2) 0.69570(14) 0.49429(11) 0.0208(4) Uani 1 1 d . . . . .
H13 H 0.143954 0.672774 0.512646 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0789(2) 0.71279(18) 0.42088(12) 0.0315(6) Uani 1 1 d . . . . .
H14A H 0.126443 0.658934 0.403816 0.047 Uiso 1 1 calc R U . . .
H14B H -0.004192 0.736650 0.402116 0.047 Uiso 1 1 calc R U . . .
H14C H 0.127463 0.753723 0.409713 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0116(2) 0.62805(16) 0.51285(14) 0.0302(5) Uani 1 1 d . . . . .
H15A H 0.037516 0.575450 0.494459 0.045 Uiso 1 1 calc R U . . .
H15B H -0.020314 0.615566 0.559902 0.045 Uiso 1 1 calc R U . . .
H15C H -0.096543 0.649976 0.496023 0.045 Uiso 1 1 calc R U . . .
C16 C 0.47885(17) 0.74046(13) 0.62608(9) 0.0139(4) Uani 1 1 d . . . . .
C17 C 0.58191(18) 0.66558(14) 0.62422(10) 0.0175(4) Uani 1 1 d . . . . .
C18 C 0.7003(2) 0.67085(16) 0.63612(11) 0.0243(5) Uani 1 1 d . . . . .
H18 H 0.772792 0.621113 0.635860 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7148(2) 0.74630(17) 0.64825(12) 0.0276(5) Uani 1 1 d . . . . .
H19 H 0.796763 0.748168 0.655826 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6106(2) 0.81931(16) 0.64944(11) 0.0240(5) Uani 1 1 d . . . . .
H20 H 0.622294 0.871183 0.657091 0.029 Uiso 1 1 calc R U . . .
C21 C 0.48890(19) 0.81842(14) 0.63967(10) 0.0173(4) Uani 1 1 d . . . . .
C22 C 0.3757(2) 0.89854(14) 0.64625(11) 0.0196(4) Uani 1 1 d . . . . .
H22 H 0.306292 0.894345 0.621687 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4062(3) 0.98072(16) 0.61768(14) 0.0338(6) Uani 1 1 d . . . . .
H23A H 0.330270 1.030195 0.623207 0.051 Uiso 1 1 calc R U . . .
H23B H 0.476121 0.985837 0.639810 0.051 Uiso 1 1 calc R U . . .
H23C H 0.431859 0.978921 0.571657 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3251(3) 0.90112(18) 0.71679(13) 0.0353(6) Uani 1 1 d . . . . .
H24A H 0.252210 0.952951 0.720597 0.053 Uiso 1 1 calc R U . . .
H24B H 0.297872 0.850371 0.732293 0.053 Uiso 1 1 calc R U . . .
H24C H 0.392824 0.901688 0.742733 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5761(2) 0.58043(14) 0.60867(11) 0.0210(4) Uani 1 1 d . . . . .
H25 H 0.486903 0.588018 0.598274 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6115(3) 0.50834(16) 0.66500(13) 0.0337(6) Uani 1 1 d . . . . .
H26A H 0.606337 0.455076 0.652594 0.050 Uiso 1 1 calc R U . . .
H26B H 0.698849 0.500052 0.675799 0.050 Uiso 1 1 calc R U . . .
H26C H 0.552096 0.523870 0.702578 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6671(2) 0.55301(15) 0.54943(12) 0.0268(5) Uani 1 1 d . . . . .
H27A H 0.662515 0.498138 0.539883 0.040 Uiso 1 1 calc R U . . .
H27B H 0.641901 0.596715 0.512253 0.040 Uiso 1 1 calc R U . . .
H27C H 0.754765 0.546725 0.558444 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1070(2) 0.50935(14) 0.86827(10) 0.0168(4) Uani 1 1 d . . . . .
H28 H 0.154(2) 0.4695(17) 0.9008(13) 0.027(7) Uiso 1 1 d . . . . .
C29 C 0.06703(19) 0.59394(14) 0.89026(10) 0.0170(4) Uani 1 1 d . . . . .
H29 H 0.026(2) 0.6067(15) 0.9305(12) 0.020 Uiso 1 1 d . U . . .
C30 C 0.0562(2) 0.74434(13) 0.86461(10) 0.0178(4) Uani 1 1 d . . . . .
C31 C -0.0709(2) 0.79758(15) 0.86121(11) 0.0225(5) Uani 1 1 d . . . . .
C32 C -0.0938(2) 0.88309(15) 0.86944(12) 0.0300(5) Uani 1 1 d . . . . .
H32 H -0.178496 0.921300 0.868094 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0038(3) 0.91326(16) 0.87947(13) 0.0345(6) Uani 1 1 d . . . . .
H33 H -0.013452 0.972483 0.882457 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1266(3) 0.85809(16) 0.88523(13) 0.0315(6) Uani 1 1 d . . . . .
H34 H 0.192343 0.879736 0.893390 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1559(2) 0.77155(15) 0.87930(11) 0.0227(4) Uani 1 1 d . . . . .
C36 C 0.2848(2) 0.70787(15) 0.89666(12) 0.0242(5) Uani 1 1 d . . . . .
H36 H 0.301108 0.658269 0.871855 0.029 Uiso 1 1 calc R U . . .
C37 C 0.2756(3) 0.67415(18) 0.96829(13) 0.0346(6) Uani 1 1 d . . . . .
H37A H 0.357928 0.633072 0.980207 0.052 Uiso 1 1 calc R U . . .
H37B H 0.253724 0.722089 0.993830 0.052 Uiso 1 1 calc R U . . .
H37C H 0.209234 0.645656 0.976770 0.052 Uiso 1 1 calc R U . . .
C38 C 0.3979(3) 0.74300(19) 0.88066(15) 0.0397(7) Uani 1 1 d . . . . .
H38A H 0.476536 0.698149 0.893320 0.059 Uiso 1 1 calc R U . . .
H38B H 0.405329 0.761364 0.834215 0.059 Uiso 1 1 calc R U . . .
H38C H 0.384445 0.792060 0.904161 0.059 Uiso 1 1 calc R U . . .
C39 C -0.1810(2) 0.76422(17) 0.85464(13) 0.0311(6) Uani 1 1 d . . . . .
H39 H -0.144059 0.706150 0.840123 0.037 Uiso 1 1 calc R U . . .
C40 C -0.2734(3) 0.8200(2) 0.80583(15) 0.0437(7) Uani 1 1 d . . . . .
H40A H -0.341780 0.794914 0.804019 0.066 Uiso 1 1 calc R U . . .
H40B H -0.310431 0.877656 0.818682 0.066 Uiso 1 1 calc R U . . .
H40C H -0.227739 0.823507 0.763263 0.066 Uiso 1 1 calc R U . . .
C41 C -0.2527(3) 0.7538(2) 0.92049(17) 0.0560(9) Uani 1 1 d . . . . .
H41A H -0.192368 0.717718 0.951735 0.084 Uiso 1 1 calc R U . . .
H41B H -0.293546 0.810279 0.934924 0.084 Uiso 1 1 calc R U . . .
H41C H -0.318120 0.726810 0.917001 0.084 Uiso 1 1 calc R U . . .
C42 C 0.29590(19) 0.44232(13) 0.79076(10) 0.0182(4) Uani 1 1 d . . . . .
C43 C 0.4011(2) 0.41138(14) 0.82934(11) 0.0215(4) Uani 1 1 d . . . . .
C44 C 0.5041(2) 0.34299(16) 0.81112(13) 0.0321(6) Uani 1 1 d . . . . .
H44 H 0.574845 0.320199 0.837172 0.039 Uiso 1 1 calc R U . . .
C45 C 0.5046(3) 0.30808(17) 0.75603(13) 0.0363(6) Uani 1 1 d . . . . .
H45 H 0.575483 0.261453 0.744243 0.044 Uiso 1 1 calc R U . . .
C46 C 0.4026(2) 0.34054(16) 0.71784(12) 0.0309(6) Uani 1 1 d . . . . .
H46 H 0.404821 0.316298 0.679549 0.037 Uiso 1 1 calc R U . . .
C47 C 0.2960(2) 0.40824(14) 0.73408(11) 0.0209(4) Uani 1 1 d . . . . .
C48 C 0.1924(2) 0.44567(16) 0.68679(12) 0.0265(5) Uani 1 1 d . . . . .
H48 H 0.119762 0.488822 0.707615 0.032 Uiso 1 1 calc R U . . .
C49 C 0.2450(3) 0.49193(18) 0.62705(12) 0.0358(6) Uani 1 1 d . . . . .
H49A H 0.178633 0.516259 0.596296 0.054 Uiso 1 1 calc R U . . .
H49B H 0.271224 0.538066 0.639462 0.054 Uiso 1 1 calc R U . . .
H49C H 0.318898 0.451177 0.607004 0.054 Uiso 1 1 calc R U . . .
C50 C 0.1409(3) 0.3778(2) 0.66758(16) 0.0467(8) Uani 1 1 d . . . . .
H50A H 0.074652 0.405397 0.637155 0.070 Uiso 1 1 calc R U . . .
H50B H 0.210873 0.334675 0.647219 0.070 Uiso 1 1 calc R U . . .
H50C H 0.104415 0.350066 0.706117 0.070 Uiso 1 1 calc R U . . .
C51 C 0.4104(2) 0.44905(15) 0.88920(11) 0.0229(5) Uani 1 1 d . . . . .
H51 H 0.333656 0.500478 0.893160 0.027 Uiso 1 1 calc R U . . .
C52 C 0.4083(3) 0.38517(18) 0.94977(12) 0.0329(6) Uani 1 1 d . . . . .
H52A H 0.414354 0.410841 0.987698 0.049 Uiso 1 1 calc R U . . .
H52B H 0.328247 0.370717 0.954052 0.049 Uiso 1 1 calc R U . . .
H52C H 0.480750 0.333004 0.946367 0.049 Uiso 1 1 calc R U . . .
C53 C 0.5295(2) 0.47889(18) 0.88369(14) 0.0351(6) Uani 1 1 d . . . . .
H53A H 0.532694 0.502800 0.922965 0.053 Uiso 1 1 calc R U . . .
H53B H 0.606281 0.429985 0.878175 0.053 Uiso 1 1 calc R U . . .
H53C H 0.525413 0.522922 0.846406 0.053 Uiso 1 1 calc R U . . .
C54 C 0.8770(12) 0.1553(9) 0.8188(4) 0.097(3) Uani 0.548(9) 1 d DG U P A 1
C55 C 0.9493(10) 0.1547(9) 0.8687(5) 0.113(4) Uani 0.548(9) 1 d DG U P A 1
H55 H 1.024849 0.171058 0.859603 0.136 Uiso 0.548(9) 1 calc R U P A 1
C56 C 0.9110(11) 0.1300(7) 0.9320(4) 0.129(4) Uani 0.548(9) 1 d DG U P A 1
H56 H 0.960455 0.129624 0.966135 0.154 Uiso 0.548(9) 1 calc R U P A 1
C57 C 0.8005(11) 0.1060(6) 0.9453(4) 0.135(4) Uani 0.548(9) 1 d DG U P A 1
H57 H 0.774353 0.089219 0.988569 0.162 Uiso 0.548(9) 1 calc R U P A 1
C58 C 0.7282(10) 0.1067(8) 0.8954(6) 0.117(4) Uani 0.548(9) 1 d DG U P A 1
H58 H 0.652644 0.090246 0.904470 0.141 Uiso 0.548(9) 1 calc R U P A 1
C59 C 0.7664(11) 0.1313(9) 0.8321(5) 0.095(3) Uani 0.548(9) 1 d DG U P A 1
H59 H 0.717036 0.131679 0.797936 0.114 Uiso 0.548(9) 1 calc R U P A 1
C60 C 0.9180(16) 0.1840(9) 0.7509(5) 0.139(5) Uani 0.548(9) 1 d D U P A 1
H60A H 0.909832 0.245170 0.746297 0.208 Uiso 0.548(9) 1 calc R U P A 1
H60B H 0.863592 0.174490 0.721009 0.208 Uiso 0.548(9) 1 calc R U P A 1
H60C H 1.007171 0.151124 0.740916 0.208 Uiso 0.548(9) 1 calc R U P A 1
C54' C 0.9422(13) 0.1482(10) 0.8133(6) 0.088(4) Uani 0.452(9) 1 d D U P A 2
C55' C 0.9496(16) 0.1471(12) 0.8801(7) 0.099(4) Uani 0.452(9) 1 d D U P A 2
H55' H 1.022801 0.150599 0.897632 0.119 Uiso 0.452(9) 1 calc R U P A 2
C56' C 0.8392(17) 0.1405(11) 0.9184(8) 0.117(4) Uani 0.452(9) 1 d D U P A 2
H56' H 0.833823 0.146978 0.962788 0.140 Uiso 0.452(9) 1 calc R U P A 2
C57' C 0.7390(17) 0.1251(14) 0.8950(9) 0.124(5) Uani 0.452(9) 1 d D U P A 2
H57' H 0.669330 0.117975 0.923689 0.149 Uiso 0.452(9) 1 calc R U P A 2
C58' C 0.7380(17) 0.1199(15) 0.8320(9) 0.108(4) Uani 0.452(9) 1 d D U P A 2
H58' H 0.672336 0.104935 0.815878 0.130 Uiso 0.452(9) 1 calc R U P A 2
C59' C 0.8360(12) 0.1371(7) 0.7919(7) 0.087(3) Uani 0.452(9) 1 d D U P A 2
H59' H 0.830372 0.141760 0.746680 0.105 Uiso 0.452(9) 1 calc R U P A 2
C60' C 1.0453(17) 0.1586(10) 0.7597(7) 0.130(5) Uani 0.452(9) 1 d D U P A 2
H60D H 1.129190 0.138711 0.777735 0.196 Uiso 0.452(9) 1 calc R U P A 2
H60E H 1.026318 0.219107 0.741832 0.196 Uiso 0.452(9) 1 calc R U P A 2
H60F H 1.046136 0.124476 0.725534 0.196 Uiso 0.452(9) 1 calc R U P A 2
C61 C 0.3902(9) 0.0901(7) 0.8321(4) 0.136(4) Uani 0.618(6) 1 d DG U P B 1
C62 C 0.3250(10) 0.1615(5) 0.8629(5) 0.117(4) Uani 0.618(6) 1 d DG U P B 1
H62 H 0.316456 0.217463 0.841078 0.140 Uiso 0.618(6) 1 calc R U P B 1
C63 C 0.2724(10) 0.1512(5) 0.9257(5) 0.165(5) Uani 0.618(6) 1 d DG U P B 1
H63 H 0.227855 0.200002 0.946776 0.198 Uiso 0.618(6) 1 calc R U P B 1
C64 C 0.2850(11) 0.0693(7) 0.9577(4) 0.197(6) Uani 0.618(6) 1 d DG U P B 1
H64 H 0.249009 0.062242 1.000606 0.236 Uiso 0.618(6) 1 calc R U P B 1
C65 C 0.3502(10) -0.0021(5) 0.9269(5) 0.178(5) Uani 0.618(6) 1 d DG U P B 1
H65 H 0.358766 -0.058059 0.948738 0.214 Uiso 0.618(6) 1 calc R U P B 1
C66 C 0.4028(8) 0.0082(6) 0.8641(5) 0.111(3) Uani 0.618(6) 1 d DG U P B 1
H66 H 0.447368 -0.040600 0.843039 0.133 Uiso 0.618(6) 1 calc R U P B 1
C67 C 0.3381(14) 0.1226(7) 0.7621(4) 0.152(5) Uani 0.618(6) 1 d D U P B 1
H67A H 0.252890 0.164549 0.765677 0.228 Uiso 0.618(6) 1 calc R U P B 1
H67B H 0.333207 0.073787 0.742822 0.228 Uiso 0.618(6) 1 calc R U P B 1
H67C H 0.396274 0.149496 0.734917 0.228 Uiso 0.618(6) 1 calc R U P B 1
C61' C 0.3434(15) 0.1010(9) 0.8306(6) 0.085(4) Uani 0.382(6) 1 d D U P B 2
C62' C 0.3622(19) 0.1620(10) 0.8655(7) 0.082(4) Uani 0.382(6) 1 d D U P B 2
H62' H 0.353718 0.218569 0.845119 0.099 Uiso 0.382(6) 1 calc R U P B 2
C63' C 0.3923(16) 0.1400(9) 0.9286(6) 0.102(4) Uani 0.382(6) 1 d D U P B 2
H63' H 0.388231 0.183824 0.953674 0.123 Uiso 0.382(6) 1 calc R U P B 2
C64' C 0.4286(17) 0.0556(10) 0.9564(8) 0.119(5) Uani 0.382(6) 1 d D U P B 2
H64' H 0.443975 0.039162 1.000752 0.143 Uiso 0.382(6) 1 calc R U P B 2
C65' C 0.4402(17) -0.0013(11) 0.9154(10) 0.132(5) Uani 0.382(6) 1 d D U P B 2
H65' H 0.503858 -0.055629 0.920917 0.159 Uiso 0.382(6) 1 calc R U P B 2
C66' C 0.360(2) 0.0181(11) 0.8648(9) 0.135(5) Uani 0.382(6) 1 d D U P B 2
H66' H 0.321196 -0.020883 0.854259 0.162 Uiso 0.382(6) 1 calc R U P B 2
C67' C 0.4637(14) 0.0763(14) 0.7824(8) 0.140(7) Uani 0.382(6) 1 d D U P B 2
H67D H 0.496303 0.125376 0.770313 0.210 Uiso 0.382(6) 1 calc R U P B 2
H67E H 0.440352 0.060231 0.743720 0.210 Uiso 0.382(6) 1 calc R U P B 2
H67F H 0.529994 0.027728 0.802893 0.210 Uiso 0.382(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N3 1.6797(18) . ?
Si1 N4 1.8197(18) . ?
Si1 S2 2.1312(7) . ?
Si1 S3 2.1444(8) . ?
S1 C1 1.725(2) . ?
S1 B1 1.932(2) . ?
S2 C2 1.737(2) . ?
S3 C3 1.739(2) . ?
B1 Br1 1.990(2) . ?
B1 Br2 1.996(2) . ?
B1 Br3 2.029(2) . ?
B2 C28 1.656(3) . ?
B2 Br4 1.983(3) . ?
B2 Br6 2.024(3) . ?
B2 Br5 2.045(3) . ?
N1 C1 1.364(2) . ?
N1 C2 1.387(3) . ?
N1 C16 1.456(2) . ?
N2 C1 1.358(2) . ?
N2 C3 1.375(3) . ?
N2 C4 1.462(2) . ?
N3 C42 1.452(3) . ?
N3 C28 1.479(3) . ?
N4 C29 1.293(3) . ?
N4 C30 1.459(3) . ?
C2 C3 1.353(3) . ?
C4 C5 1.399(3) . ?
C4 C9 1.392(3) . ?
C5 C6 1.395(3) . ?
C5 C13 1.513(3) . ?
C6 C7 1.380(3) . ?
C7 C8 1.376(3) . ?
C8 C9 1.407(3) . ?
C9 C10 1.515(3) . ?
C10 C12 1.525(3) . ?
C10 C11 1.525(3) . ?
C13 C14 1.531(3) . ?
C13 C15 1.536(3) . ?
C16 C21 1.408(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.394(3) . ?
C17 C25 1.521(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.520(3) . ?
C22 C24 1.528(3) . ?
C22 C23 1.525(3) . ?
C25 C26 1.535(3) . ?
C25 C27 1.540(3) . ?
C28 H28 0.95(3) . ?
C28 C29 1.462(3) . ?
C29 H29 0.94(3) . ?
C30 C31 1.405(3) . ?
C30 C35 1.399(3) . ?
C31 C32 1.394(3) . ?
C31 C39 1.518(3) . ?
C32 C33 1.376(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.390(3) . ?
C35 C36 1.525(3) . ?
C36 C38 1.525(3) . ?
C36 C37 1.528(4) . ?
C39 C40 1.516(4) . ?
C39 C41 1.530(4) . ?
C42 C47 1.397(3) . ?
C42 C43 1.409(3) . ?
C43 C44 1.393(3) . ?
C43 C51 1.518(3) . ?
C44 C45 1.373(4) . ?
C45 C46 1.377(4) . ?
C46 C47 1.397(3) . ?
C47 C48 1.519(3) . ?
C48 C49 1.525(4) . ?
C48 C50 1.536(4) . ?
C51 C53 1.536(3) . ?
C51 C52 1.529(3) . ?
C54 C60 1.501(10) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C54' C59' 1.381(13) . ?
C54' C60' 1.541(12) . ?
C54' C55' 1.414(13) . ?
C55' C56' 1.410(14) . ?
C56' C57' 1.373(15) . ?
C57' C58' 1.344(14) . ?
C58' C59' 1.372(14) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.595(10) . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C61' C62' 1.418(14) . ?
C61' C67' 1.562(12) . ?
C61' C66' 1.415(14) . ?
C62' C63' 1.371(14) . ?
C63' C64' 1.380(14) . ?
C64' C65' 1.343(15) . ?
C65' C66' 1.395(16) . ?

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
N3 Si1 N4 91.15(8) . . ?
N3 Si1 S2 113.49(6) . . ?
N4 Si1 S2 116.63(6) . . ?
N3 Si1 S3 125.15(7) . . ?
N4 Si1 S3 107.84(6) . . ?
S2 Si1 S3 102.98(3) . . ?
C1 S1 B1 107.44(10) . . ?
C2 S2 Si1 93.66(7) . . ?
C3 S3 Si1 93.26(7) . . ?
S1 B1 Br1 111.59(11) . . ?
S1 B1 Br2 112.55(12) . . ?
Br1 B1 Br2 111.33(11) . . ?
S1 B1 Br3 100.91(11) . . ?
Br1 B1 Br3 111.54(11) . . ?
Br2 B1 Br3 108.45(11) . . ?
C28 B2 Br4 109.81(16) . . ?
C28 B2 Br6 110.17(15) . . ?
Br4 B2 Br6 111.45(13) . . ?
C28 B2 Br5 108.60(15) . . ?
Br4 B2 Br5 109.16(12) . . ?
Br6 B2 Br5 107.59(12) . . ?
C1 N1 C2 108.02(15) . . ?
C1 N1 C16 129.32(17) . . ?
C2 N1 C16 122.03(16) . . ?
C1 N2 C3 109.22(16) . . ?
C1 N2 C4 126.36(17) . . ?
C3 N2 C4 122.08(16) . . ?
C42 N3 C28 121.86(17) . . ?
C42 N3 Si1 124.88(14) . . ?
C28 N3 Si1 111.75(13) . . ?
C29 N4 C30 124.46(18) . . ?
C29 N4 Si1 110.06(14) . . ?
C30 N4 Si1 125.49(14) . . ?
N2 C1 N1 107.36(17) . . ?
N2 C1 S1 121.35(15) . . ?
N1 C1 S1 130.61(14) . . ?
C3 C2 N1 108.05(17) . . ?
C3 C2 S2 124.80(16) . . ?
N1 C2 S2 127.09(14) . . ?
N2 C3 C2 107.34(17) . . ?
N2 C3 S3 127.55(14) . . ?
C2 C3 S3 125.11(16) . . ?
C5 C4 C9 124.04(18) . . ?
C5 C4 N2 119.43(17) . . ?
C9 C4 N2 116.43(17) . . ?
C6 C5 C4 116.25(19) . . ?
C6 C5 C13 119.58(19) . . ?
C4 C5 C13 124.17(18) . . ?
C7 C6 C5 121.5(2) . . ?
C8 C7 C6 120.64(19) . . ?
C7 C8 C9 120.7(2) . . ?
C4 C9 C8 116.83(19) . . ?
C4 C9 C10 123.86(18) . . ?
C8 C9 C10 119.27(19) . . ?
C9 C10 C12 112.39(19) . . ?
C9 C10 C11 110.63(19) . . ?
C12 C10 C11 110.86(19) . . ?
C5 C13 C14 110.60(19) . . ?
C5 C13 C15 110.86(18) . . ?
C14 C13 C15 110.25(19) . . ?
C21 C16 C17 123.72(18) . . ?
C21 C16 N1 116.74(17) . . ?
C17 C16 N1 119.26(18) . . ?
C16 C17 C18 116.5(2) . . ?
C16 C17 C25 125.56(18) . . ?
C18 C17 C25 117.96(19) . . ?
C19 C18 C17 121.7(2) . . ?
C18 C19 C20 120.2(2) . . ?
C19 C20 C21 121.3(2) . . ?
C16 C21 C20 116.51(19) . . ?
C16 C21 C22 124.02(18) . . ?
C20 C21 C22 119.43(19) . . ?
C21 C22 C24 110.01(19) . . ?
C21 C22 C23 112.87(19) . . ?
C24 C22 C23 111.5(2) . . ?
C17 C25 C26 112.7(2) . . ?
C17 C25 C27 110.21(18) . . ?
C26 C25 C27 108.55(18) . . ?
H28 C28 N3 110.5(16) . . ?
H28 C28 C29 107.7(16) . . ?
N3 C28 C29 106.47(17) . . ?
H28 C28 B2 106.7(16) . . ?
N3 C28 B2 115.42(17) . . ?
C29 C28 B2 109.90(18) . . ?
H29 C29 N4 117.6(15) . . ?
H29 C29 C28 125.2(15) . . ?
N4 C29 C28 117.20(19) . . ?
C31 C30 C35 123.6(2) . . ?
C31 C30 N4 119.38(19) . . ?
C35 C30 N4 116.95(18) . . ?
C30 C31 C32 116.4(2) . . ?
C30 C31 C39 123.0(2) . . ?
C32 C31 C39 120.5(2) . . ?
C33 C32 C31 121.4(2) . . ?
C34 C33 C32 120.5(2) . . ?
C33 C34 C35 121.2(2) . . ?
C34 C35 C30 116.6(2) . . ?
C34 C35 C36 121.3(2) . . ?
C30 C35 C36 121.6(2) . . ?
C35 C36 C38 114.8(2) . . ?
C35 C36 C37 108.5(2) . . ?
C38 C36 C37 110.5(2) . . ?
C40 C39 C31 113.7(2) . . ?
C40 C39 C41 110.0(2) . . ?
C31 C39 C41 109.6(2) . . ?
C47 C42 C43 121.33(19) . . ?
C47 C42 N3 119.90(19) . . ?
C43 C42 N3 118.62(18) . . ?
C44 C43 C42 118.3(2) . . ?
C44 C43 C51 117.7(2) . . ?
C42 C43 C51 123.96(19) . . ?
C45 C44 C43 120.9(2) . . ?
C46 C45 C44 120.1(2) . . ?
C45 C46 C47 121.6(2) . . ?
C42 C47 C46 117.7(2) . . ?
C42 C47 C48 123.52(19) . . ?
C46 C47 C48 118.5(2) . . ?
C47 C48 C49 109.0(2) . . ?
C47 C48 C50 113.0(2) . . ?
C49 C48 C50 110.2(2) . . ?
C43 C51 C53 111.5(2) . . ?
C43 C51 C52 111.0(2) . . ?
C53 C51 C52 111.0(2) . . ?
C60 C54 C55 119.3(9) . . ?
C60 C54 C59 120.7(9) . . ?
C55 C54 C59 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C58 C59 C54 120.0 . . ?
C59' C54' C60' 114.5(12) . . ?
C59' C54' C55' 119.5(12) . . ?
C60' C54' C55' 126.0(13) . . ?
C56' C55' C54' 114.4(13) . . ?
C57' C56' C55' 123.4(14) . . ?
C56' C57' C58' 121.0(15) . . ?
C59' C58' C57' 117.1(15) . . ?
C58' C59' C54' 123.8(13) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C67 99.9(7) . . ?
C66 C61 C67 123.7(7) . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C62' C61' C67' 105.7(13) . . ?
C62' C61' C66' 115.5(12) . . ?
C67' C61' C66' 96.9(14) . . ?
C63' C62' C61' 120.5(13) . . ?
C64' C63' C62' 121.5(13) . . ?
C65' C64' C63' 114.2(14) . . ?
C66' C65' C64' 121.1(16) . . ?
C65' C66' C61' 113.9(15) . . ?

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
N4 Si1 N3 C42 -149.33(17) . . . . ?
S2 Si1 N3 C42 -29.49(18) . . . . ?
S3 Si1 N3 C42 97.79(17) . . . . ?
N4 Si1 N3 C28 16.76(14) . . . . ?
S2 Si1 N3 C28 136.60(12) . . . . ?
S3 Si1 N3 C28 -96.12(14) . . . . ?
N3 Si1 N4 C29 -9.96(15) . . . . ?
S2 Si1 N4 C29 -127.10(13) . . . . ?
S3 Si1 N4 C29 117.73(13) . . . . ?
N3 Si1 N4 C30 169.89(16) . . . . ?
S2 Si1 N4 C30 52.76(17) . . . . ?
S3 Si1 N4 C30 -62.42(16) . . . . ?
C3 N2 C1 N1 1.1(2) . . . . ?
C4 N2 C1 N1 163.87(17) . . . . ?
C3 N2 C1 S1 -170.41(14) . . . . ?
C4 N2 C1 S1 -7.6(3) . . . . ?
C2 N1 C1 N2 -0.8(2) . . . . ?
C16 N1 C1 N2 -171.74(18) . . . . ?
C2 N1 C1 S1 169.61(16) . . . . ?
C16 N1 C1 S1 -1.3(3) . . . . ?
B1 S1 C1 N2 -121.82(16) . . . . ?
B1 S1 C1 N1 68.9(2) . . . . ?
C1 N1 C2 C3 0.3(2) . . . . ?
C16 N1 C2 C3 171.96(17) . . . . ?
C1 N1 C2 S2 -176.92(15) . . . . ?
C16 N1 C2 S2 -5.2(3) . . . . ?
Si1 S2 C2 C3 4.46(19) . . . . ?
Si1 S2 C2 N1 -178.81(17) . . . . ?
C1 N2 C3 C2 -0.9(2) . . . . ?
C4 N2 C3 C2 -164.60(17) . . . . ?
C1 N2 C3 S3 -179.85(15) . . . . ?
C4 N2 C3 S3 16.5(3) . . . . ?
N1 C2 C3 N2 0.4(2) . . . . ?
S2 C2 C3 N2 177.67(15) . . . . ?
N1 C2 C3 S3 179.36(15) . . . . ?
S2 C2 C3 S3 -3.4(3) . . . . ?
Si1 S3 C3 N2 178.65(18) . . . . ?
Si1 S3 C3 C2 -0.07(19) . . . . ?
C1 N2 C4 C5 98.5(2) . . . . ?
C3 N2 C4 C5 -100.8(2) . . . . ?
C1 N2 C4 C9 -85.1(2) . . . . ?
C3 N2 C4 C9 75.6(2) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
N2 C4 C5 C6 175.48(18) . . . . ?
C9 C4 C5 C13 179.6(2) . . . . ?
N2 C4 C5 C13 -4.3(3) . . . . ?
C4 C5 C6 C7 -1.5(3) . . . . ?
C13 C5 C6 C7 178.3(2) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C5 C4 C9 C8 2.0(3) . . . . ?
N2 C4 C9 C8 -174.24(18) . . . . ?
C5 C4 C9 C10 -175.7(2) . . . . ?
N2 C4 C9 C10 8.1(3) . . . . ?
C7 C8 C9 C4 -1.3(3) . . . . ?
C7 C8 C9 C10 176.5(2) . . . . ?
C4 C9 C10 C12 -120.5(2) . . . . ?
C8 C9 C10 C12 61.9(3) . . . . ?
C4 C9 C10 C11 115.0(2) . . . . ?
C8 C9 C10 C11 -62.6(3) . . . . ?
C6 C5 C13 C14 59.9(3) . . . . ?
C4 C5 C13 C14 -120.3(2) . . . . ?
C6 C5 C13 C15 -62.7(3) . . . . ?
C4 C5 C13 C15 117.1(2) . . . . ?
C1 N1 C16 C21 69.2(3) . . . . ?
C2 N1 C16 C21 -100.5(2) . . . . ?
C1 N1 C16 C17 -116.6(2) . . . . ?
C2 N1 C16 C17 73.6(3) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
N1 C16 C17 C18 -174.31(19) . . . . ?
C21 C16 C17 C25 -178.9(2) . . . . ?
N1 C16 C17 C25 7.4(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C25 C17 C18 C19 177.6(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C17 C16 C21 C20 2.2(3) . . . . ?
N1 C16 C21 C20 176.02(18) . . . . ?
C17 C16 C21 C22 -175.7(2) . . . . ?
N1 C16 C21 C22 -1.9(3) . . . . ?
C19 C20 C21 C16 -2.4(3) . . . . ?
C19 C20 C21 C22 175.6(2) . . . . ?
C16 C21 C22 C24 92.7(2) . . . . ?
C20 C21 C22 C24 -85.2(3) . . . . ?
C16 C21 C22 C23 -142.0(2) . . . . ?
C20 C21 C22 C23 40.1(3) . . . . ?
C16 C17 C25 C26 -117.7(2) . . . . ?
C18 C17 C25 C26 64.0(3) . . . . ?
C16 C17 C25 C27 120.9(2) . . . . ?
C18 C17 C25 C27 -57.4(3) . . . . ?
C42 N3 C28 H28 30.9(17) . . . . ?
Si1 N3 C28 H28 -135.7(16) . . . . ?
C42 N3 C28 C29 147.50(18) . . . . ?
Si1 N3 C28 C29 -19.1(2) . . . . ?
C42 N3 C28 B2 -90.3(2) . . . . ?
Si1 N3 C28 B2 103.17(18) . . . . ?
Br4 B2 C28 H28 -51.6(17) . . . . ?
Br6 B2 C28 H28 -174.7(17) . . . . ?
Br5 B2 C28 H28 67.7(17) . . . . ?
Br4 B2 C28 N3 71.6(2) . . . . ?
Br6 B2 C28 N3 -51.5(2) . . . . ?
Br5 B2 C28 N3 -169.14(14) . . . . ?
Br4 B2 C28 C29 -168.04(15) . . . . ?
Br6 B2 C28 C29 68.8(2) . . . . ?
Br5 B2 C28 C29 -48.8(2) . . . . ?
C30 N4 C29 H29 0.9(17) . . . . ?
Si1 N4 C29 H29 -179.3(17) . . . . ?
C30 N4 C29 C28 -179.87(18) . . . . ?
Si1 N4 C29 C28 0.0(2) . . . . ?
H28 C28 C29 H29 -50(2) . . . . ?
N3 C28 C29 H29 -169.0(18) . . . . ?
B2 C28 C29 H29 65.4(18) . . . . ?
H28 C28 C29 N4 130.3(17) . . . . ?
N3 C28 C29 N4 11.8(2) . . . . ?
B2 C28 C29 N4 -113.8(2) . . . . ?
C29 N4 C30 C31 -78.1(3) . . . . ?
Si1 N4 C30 C31 102.0(2) . . . . ?
C29 N4 C30 C35 103.5(2) . . . . ?
Si1 N4 C30 C35 -76.4(2) . . . . ?
C35 C30 C31 C32 3.9(3) . . . . ?
N4 C30 C31 C32 -174.4(2) . . . . ?
C35 C30 C31 C39 -171.1(2) . . . . ?
N4 C30 C31 C39 10.7(3) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C39 C31 C32 C33 175.9(2) . . . . ?
C31 C32 C33 C34 -3.6(4) . . . . ?
C32 C33 C34 C35 1.8(4) . . . . ?
C33 C34 C35 C30 2.6(4) . . . . ?
C33 C34 C35 C36 -169.6(2) . . . . ?
C31 C30 C35 C34 -5.6(3) . . . . ?
N4 C30 C35 C34 172.7(2) . . . . ?
C31 C30 C35 C36 166.6(2) . . . . ?
N4 C30 C35 C36 -15.1(3) . . . . ?
C34 C35 C36 C38 -35.8(3) . . . . ?
C30 C35 C36 C38 152.4(2) . . . . ?
C34 C35 C36 C37 88.4(3) . . . . ?
C30 C35 C36 C37 -83.4(3) . . . . ?
C30 C31 C39 C40 -136.3(2) . . . . ?
C32 C31 C39 C40 49.0(3) . . . . ?
C30 C31 C39 C41 100.2(3) . . . . ?
C32 C31 C39 C41 -74.6(3) . . . . ?
C28 N3 C42 C47 117.7(2) . . . . ?
Si1 N3 C42 C47 -77.5(2) . . . . ?
C28 N3 C42 C43 -66.6(3) . . . . ?
Si1 N3 C42 C43 98.1(2) . . . . ?
C47 C42 C43 C44 -2.7(3) . . . . ?
N3 C42 C43 C44 -178.3(2) . . . . ?
C47 C42 C43 C51 176.2(2) . . . . ?
N3 C42 C43 C51 0.6(3) . . . . ?
C42 C43 C44 C45 1.8(4) . . . . ?
C51 C43 C44 C45 -177.2(3) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C44 C45 C46 C47 -0.9(5) . . . . ?
C43 C42 C47 C46 1.9(3) . . . . ?
N3 C42 C47 C46 177.4(2) . . . . ?
C43 C42 C47 C48 -172.7(2) . . . . ?
N3 C42 C47 C48 2.8(3) . . . . ?
C45 C46 C47 C42 -0.1(4) . . . . ?
C45 C46 C47 C48 174.8(3) . . . . ?
C42 C47 C48 C49 106.2(3) . . . . ?
C46 C47 C48 C49 -68.4(3) . . . . ?
C42 C47 C48 C50 -131.0(3) . . . . ?
C46 C47 C48 C50 54.5(3) . . . . ?
C44 C43 C51 C53 56.7(3) . . . . ?
C42 C43 C51 C53 -122.3(2) . . . . ?
C44 C43 C51 C52 -67.7(3) . . . . ?
C42 C43 C51 C52 113.4(2) . . . . ?
C60 C54 C55 C56 178.6(12) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C60 C54 C59 C58 -178.5(12) . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C59' C54' C55' C56' -4.3(18) . . . . ?
C60' C54' C55' C56' 177.4(16) . . . . ?
C54' C55' C56' C57' 8(2) . . . . ?
C55' C56' C57' C58' -4(2) . . . . ?
C56' C57' C58' C59' -5(2) . . . . ?
C57' C58' C59' C54' 9(3) . . . . ?
C60' C54' C59' C58' 174.5(15) . . . . ?
C55' C54' C59' C58' -4(2) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C61 C62 C63 138.7(8) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C61 C66 C65 -128.6(10) . . . . ?
C67' C61' C62' C63' -107(2) . . . . ?
C66' C61' C62' C63' -1(3) . . . . ?
C61' C62' C63' C64' 12(3) . . . . ?
C62' C63' C64' C65' 5(3) . . . . ?
C63' C64' C65' C66' -34(3) . . . . ?
C64' C65' C66' C61' 45(3) . . . . ?
C62' C61' C66' C65' -25(3) . . . . ?
C67' C61' C66' C65' 86(2) . . . . ?

_refine_diff_density_max         0.998
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_k1_a
_database_code_depnum_ccdc_archive 'CCDC 2294616'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;The University of Georgia
United States of America
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 B2 Br4 N2'
_chemical_formula_weight         717.83

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8955(14)
_cell_length_b                   12.618(2)
_cell_length_c                   12.7576(15)
_cell_angle_alpha                73.361(5)
_cell_angle_beta                 89.927(4)
_cell_angle_gamma                64.433(4)
_cell_volume                     1500.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    5.381
_shelx_estimated_absorpt_T_min   0.295
_shelx_estimated_absorpt_T_max   0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3306
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45339
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6613
_reflns_number_gt                5372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 The twinning feature was detected and detwinning by applying a 
twin law (1 0 0 1 -1 0 0 0 -1) dramatically improved the refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+2.2327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6613
_refine_ls_number_parameters     308
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.34489(9) 0.86575(5) 0.69085(5) 0.03543(19) Uani 1 1 d . . . . .
Br2 Br 0.48193(11) 0.58237(5) 0.68248(5) 0.0420(2) Uani 1 1 d . . . . .
Br3 Br 1.20761(9) 0.13009(5) 0.40357(5) 0.03272(18) Uani 1 1 d . . . . .
Br4 Br 1.06425(10) 0.41221(5) 0.23089(4) 0.0385(2) Uani 1 1 d . . . . .
B1 B 0.4215(7) 0.6930(5) 0.7689(5) 0.0167(12) Uani 1 1 d . U . . .
B2 B 1.1131(7) 0.3049(5) 0.3809(4) 0.0163(12) Uani 1 1 d . . . . .
N1 N 0.4358(4) 0.6490(3) 0.8833(3) 0.0115(9) Uani 1 1 d . . . . .
N2 N 1.0831(4) 0.3505(3) 0.4687(3) 0.0104(8) Uani 1 1 d . . . . .
C1 C 0.4940(5) 0.5205(4) 0.9460(4) 0.0112(10) Uani 1 1 d . . . . .
H1 H 0.525725 0.461610 0.907335 0.013 Uiso 1 1 calc R U . . .
C2 C 0.3884(5) 0.7328(4) 0.9482(3) 0.0110(10) Uani 1 1 d . . . . .
C3 C 0.2551(5) 0.7690(4) 0.9766(4) 0.0108(10) Uani 1 1 d . . . . .
C4 C 0.2147(6) 0.8439(5) 1.0445(4) 0.0158(11) Uani 1 1 d . . . . .
H4 H 0.125202 0.869599 1.065286 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3039(6) 0.8810(4) 1.0818(4) 0.0181(12) Uani 1 1 d . . . . .
H5 H 0.275792 0.931230 1.128680 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4327(6) 0.8457(5) 1.0513(5) 0.0156(11) Uani 1 1 d . . . . .
H6 H 0.492346 0.872681 1.077041 0.019 Uiso 1 1 calc R U . . .
C7 C 0.4790(5) 0.7700(4) 0.9827(4) 0.0115(10) Uani 1 1 d . . . . .
C8 C 0.6244(6) 0.7296(5) 0.9527(5) 0.0189(12) Uani 1 1 d . . . . .
H8 H 0.633536 0.682991 0.899197 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6490(7) 0.8408(6) 0.8953(6) 0.0325(15) Uani 1 1 d . . . . .
H9A H 0.577959 0.895487 0.831250 0.049 Uiso 1 1 calc R U . . .
H9B H 0.645334 0.886182 0.946965 0.049 Uiso 1 1 calc R U . . .
H9C H 0.739635 0.812433 0.870635 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7323(7) 0.6434(6) 1.0518(6) 0.0310(15) Uani 1 1 d . . . . .
H10A H 0.714599 0.572553 1.087565 0.046 Uiso 1 1 calc R U . . .
H10B H 0.823340 0.614059 1.027986 0.046 Uiso 1 1 calc R U . . .
H10C H 0.729039 0.687809 1.104316 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1546(6) 0.7307(5) 0.9375(5) 0.0181(12) Uani 1 1 d . . . . .
H11 H 0.203086 0.674568 0.893442 0.022 Uiso 1 1 calc R U . . .
C12 C 0.1105(8) 0.6569(6) 1.0347(6) 0.0356(16) Uani 1 1 d . . . . .
H12A H 0.192165 0.585979 1.081873 0.053 Uiso 1 1 calc R U . . .
H12B H 0.058989 0.710377 1.077937 0.053 Uiso 1 1 calc R U . . .
H12C H 0.052090 0.627174 1.006296 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0315(8) 0.8429(6) 0.8605(7) 0.0423(19) Uani 1 1 d . . . . .
H13A H -0.032316 0.815956 0.836145 0.063 Uiso 1 1 calc R U . . .
H13B H -0.015536 0.902201 0.899996 0.063 Uiso 1 1 calc R U . . .
H13C H 0.063326 0.882513 0.796022 0.063 Uiso 1 1 calc R U . . .
C14 C 1.0153(5) 0.4790(4) 0.4575(4) 0.0122(10) Uani 1 1 d . . . . .
H14 H 0.990764 0.537364 0.385444 0.015 Uiso 1 1 calc R U . . .
C15 C 1.1188(5) 0.2663(4) 0.5825(3) 0.0105(10) Uani 1 1 d . . . . .
C16 C 1.0248(5) 0.2289(4) 0.6298(4) 0.0126(10) Uani 1 1 d . . . . .
C17 C 1.0603(6) 0.1534(5) 0.7400(4) 0.0168(11) Uani 1 1 d . . . . .
H17 H 0.996926 0.126260 0.774353 0.020 Uiso 1 1 calc R U . . .
C18 C 1.1823(7) 0.1177(4) 0.7995(4) 0.0206(12) Uani 1 1 d . U . . .
H18 H 1.203378 0.067509 0.874756 0.025 Uiso 1 1 calc R U . . .
C19 C 1.2771(6) 0.1558(5) 0.7483(4) 0.0193(12) Uani 1 1 d . . . . .
H19 H 1.363427 0.129883 0.789358 0.023 Uiso 1 1 calc R U . . .
C20 C 1.2470(5) 0.2312(4) 0.6383(4) 0.0113(10) Uani 1 1 d . . . . .
C21 C 1.3530(6) 0.2706(5) 0.5843(5) 0.0195(12) Uani 1 1 d . . . . .
H21 H 1.316012 0.317037 0.504363 0.023 Uiso 1 1 calc R U . . .
C22 C 1.3750(7) 0.3568(6) 0.6359(6) 0.0298(15) Uani 1 1 d . . . . .
H22A H 1.286785 0.428712 0.629943 0.045 Uiso 1 1 calc R U . . .
H22B H 1.413589 0.312649 0.713972 0.045 Uiso 1 1 calc R U . . .
H22C H 1.438677 0.384654 0.597093 0.045 Uiso 1 1 calc R U . . .
C23 C 1.4882(7) 0.1558(7) 0.5912(7) 0.0391(17) Uani 1 1 d . . . . .
H23A H 1.469964 0.102571 0.557126 0.059 Uiso 1 1 calc R U . . .
H23B H 1.552945 0.181735 0.551924 0.059 Uiso 1 1 calc R U . . .
H23C H 1.527857 0.109729 0.668803 0.059 Uiso 1 1 calc R U . . .
C24 C 0.8866(6) 0.2643(5) 0.5687(5) 0.0213(13) Uani 1 1 d . . . . .
H24 H 0.880392 0.315807 0.491138 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7670(7) 0.3418(7) 0.6190(6) 0.0364(16) Uani 1 1 d . . . . .
H25A H 0.776106 0.414951 0.621662 0.055 Uiso 1 1 calc R U . . .
H25B H 0.680227 0.368060 0.573559 0.055 Uiso 1 1 calc R U . . .
H25C H 0.767807 0.292202 0.694008 0.055 Uiso 1 1 calc R U . . .
C26 C 0.8754(8) 0.1510(7) 0.5635(7) 0.047(2) Uani 1 1 d . . . . .
H26A H 0.785392 0.176067 0.523671 0.070 Uiso 1 1 calc R U . . .
H26B H 0.948020 0.106573 0.524714 0.070 Uiso 1 1 calc R U . . .
H26C H 0.885334 0.096714 0.638624 0.070 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
Br1 B1 1.905(5) . ?
Br2 B1 1.919(5) . ?
Br3 B2 1.919(5) . ?
Br4 B2 1.918(5) . ?
B1 N1 1.387(6) . ?
B2 N2 1.378(6) . ?
N1 C1 1.430(5) . ?
N1 C2 1.449(5) . ?
N2 C14 1.425(5) . ?
N2 C15 1.466(5) . ?
C1 C1 1.310(9) 2_667 ?
C2 C3 1.404(8) . ?
C2 C7 1.381(7) . ?
C3 C4 1.395(8) . ?
C3 C11 1.509(8) . ?
C4 C5 1.383(8) . ?
C5 C6 1.370(8) . ?
C6 C7 1.412(7) . ?
C7 C8 1.526(8) . ?
C8 C10 1.509(8) . ?
C8 C9 1.522(8) . ?
C11 C13 1.529(8) . ?
C11 C12 1.537(9) . ?
C14 C14 1.319(9) 2_766 ?
C15 C16 1.374(8) . ?
C15 C20 1.394(7) . ?
C16 C17 1.396(7) . ?
C16 C24 1.516(8) . ?
C17 C18 1.354(9) . ?
C18 C19 1.405(9) . ?
C19 C20 1.396(7) . ?
C20 C21 1.535(8) . ?
C21 C22 1.520(8) . ?
C21 C23 1.537(9) . ?
C24 C26 1.506(9) . ?
C24 C25 1.524(9) . ?

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
N1 B1 Br1 121.5(4) . . ?
N1 B1 Br2 121.5(3) . . ?
Br1 B1 Br2 117.0(3) . . ?
N2 B2 Br4 121.8(4) . . ?
N2 B2 Br3 121.3(4) . . ?
Br4 B2 Br3 116.8(3) . . ?
C1 N1 B1 123.8(4) . . ?
C1 N1 C2 114.9(3) . . ?
B1 N1 C2 121.3(4) . . ?
B2 N2 C14 124.1(4) . . ?
B2 N2 C15 120.7(4) . . ?
C14 N2 C15 115.2(3) . . ?
N1 C1 C1 123.5(5) . 2_667 ?
C3 C2 C7 122.9(4) . . ?
C3 C2 N1 118.9(4) . . ?
C7 C2 N1 118.1(5) . . ?
C2 C3 C4 117.9(5) . . ?
C2 C3 C11 123.2(4) . . ?
C4 C3 C11 118.9(5) . . ?
C5 C4 C3 120.5(5) . . ?
C4 C5 C6 120.2(4) . . ?
C7 C6 C5 121.7(5) . . ?
C6 C7 C2 116.8(5) . . ?
C6 C7 C8 120.3(5) . . ?
C2 C7 C8 122.9(4) . . ?
C10 C8 C9 110.8(5) . . ?
C10 C8 C7 112.1(5) . . ?
C9 C8 C7 111.2(4) . . ?
C13 C11 C3 110.8(5) . . ?
C13 C11 C12 112.1(6) . . ?
C3 C11 C12 111.7(5) . . ?
N2 C14 C14 123.2(5) . 2_766 ?
C16 C15 C20 123.3(4) . . ?
C16 C15 N2 119.4(4) . . ?
C20 C15 N2 117.2(4) . . ?
C15 C16 C17 117.6(5) . . ?
C15 C16 C24 123.6(4) . . ?
C17 C16 C24 118.8(5) . . ?
C18 C17 C16 122.0(5) . . ?
C17 C18 C19 119.1(4) . . ?
C20 C19 C18 121.2(5) . . ?
C19 C20 C15 116.7(5) . . ?
C19 C20 C21 120.1(5) . . ?
C15 C20 C21 123.1(4) . . ?
C22 C21 C23 111.9(5) . . ?
C22 C21 C20 111.0(5) . . ?
C23 C21 C20 110.1(5) . . ?
C26 C24 C16 110.9(5) . . ?
C26 C24 C25 110.7(6) . . ?
C16 C24 C25 112.3(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
Br1 B1 N1 C1 -179.2(4) . . . . ?
Br2 B1 N1 C1 -0.7(8) . . . . ?
Br1 B1 N1 C2 2.3(8) . . . . ?
Br2 B1 N1 C2 -179.2(4) . . . . ?
Br4 B2 N2 C14 -0.4(8) . . . . ?
Br3 B2 N2 C14 179.0(4) . . . . ?
Br4 B2 N2 C15 178.6(4) . . . . ?
Br3 B2 N2 C15 -2.0(8) . . . . ?
B1 N1 C1 C1 -179.3(7) . . . 2_667 ?
C2 N1 C1 C1 -0.7(9) . . . 2_667 ?
C1 N1 C2 C3 -85.9(5) . . . . ?
B1 N1 C2 C3 92.7(6) . . . . ?
C1 N1 C2 C7 91.8(5) . . . . ?
B1 N1 C2 C7 -89.6(6) . . . . ?
C7 C2 C3 C4 -1.3(7) . . . . ?
N1 C2 C3 C4 176.3(4) . . . . ?
C7 C2 C3 C11 178.8(5) . . . . ?
N1 C2 C3 C11 -3.5(7) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C11 C3 C4 C5 -179.9(5) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C5 C6 C7 C2 -0.4(7) . . . . ?
C5 C6 C7 C8 -178.4(5) . . . . ?
C3 C2 C7 C6 1.4(7) . . . . ?
N1 C2 C7 C6 -176.3(4) . . . . ?
C3 C2 C7 C8 179.4(5) . . . . ?
N1 C2 C7 C8 1.7(7) . . . . ?
C6 C7 C8 C10 66.5(6) . . . . ?
C2 C7 C8 C10 -111.4(6) . . . . ?
C6 C7 C8 C9 -58.1(7) . . . . ?
C2 C7 C8 C9 123.9(6) . . . . ?
C2 C3 C11 C13 -114.3(6) . . . . ?
C4 C3 C11 C13 65.9(7) . . . . ?
C2 C3 C11 C12 120.0(6) . . . . ?
C4 C3 C11 C12 -59.9(7) . . . . ?
B2 N2 C14 C14 178.5(7) . . . 2_766 ?
C15 N2 C14 C14 -0.6(9) . . . 2_766 ?
B2 N2 C15 C16 -90.9(6) . . . . ?
C14 N2 C15 C16 88.2(5) . . . . ?
B2 N2 C15 C20 91.0(6) . . . . ?
C14 N2 C15 C20 -89.9(5) . . . . ?
C20 C15 C16 C17 0.9(7) . . . . ?
N2 C15 C16 C17 -177.0(4) . . . . ?
C20 C15 C16 C24 -178.5(5) . . . . ?
N2 C15 C16 C24 3.5(7) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C24 C16 C17 C18 179.7(5) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C17 C18 C19 C20 1.0(8) . . . . ?
C18 C19 C20 C15 0.0(7) . . . . ?
C18 C19 C20 C21 -179.5(5) . . . . ?
C16 C15 C20 C19 -1.0(7) . . . . ?
N2 C15 C20 C19 177.0(4) . . . . ?
C16 C15 C20 C21 178.5(5) . . . . ?
N2 C15 C20 C21 -3.5(7) . . . . ?
C19 C20 C21 C22 -67.1(6) . . . . ?
C15 C20 C21 C22 113.3(5) . . . . ?
C19 C20 C21 C23 57.3(7) . . . . ?
C15 C20 C21 C23 -122.2(6) . . . . ?
C15 C16 C24 C26 118.5(6) . . . . ?
C17 C16 C24 C26 -60.9(7) . . . . ?
C15 C16 C24 C25 -117.1(6) . . . . ?
C17 C16 C24 C25 63.5(7) . . . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_j1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2327748'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;The University of Georgia
United States of America
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H86 B2 I6 N4 S3 Si'
_chemical_formula_weight         1854.68

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'
I I -0.4742 1.8119 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.950(19)
_cell_length_b                   12.762(11)
_cell_length_c                   28.79(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.17(3)
_cell_angle_gamma                90
_cell_volume                     7552(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    4581
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.35

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             3624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.606
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35959
_diffrn_reflns_av_unetI/netI     0.1720
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13805
_reflns_number_gt                7518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13805
_refine_ls_number_parameters     738
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT220_j1_a                
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.4 Ratio 
RESPONSE: It may be attributed to a little bit high thermal motion of one of
terminal isopropyl groups. Attempt to model it as disordered was unsuccessful.
;
# end Validation Reply Form

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
I1 I 0.35472(3) 0.86049(4) 0.70792(2) 0.02346(16) Uani 1 1 d . . . . .
I2 I 0.34559(3) 0.71714(5) 0.59880(2) 0.02824(18) Uani 1 1 d . . . . .
I3 I 0.41176(3) 0.98439(4) 0.60792(2) 0.02944(18) Uani 1 1 d . . . . .
I4 I 0.71852(3) 0.94198(4) 0.52397(2) 0.02835(18) Uani 1 1 d . . . . .
I5 I 1.01308(3) 0.47866(5) 0.56548(2) 0.0388(2) Uani 1 1 d . . . . .
I6 I 0.97644(3) 0.28576(5) 0.64952(3) 0.0449(2) Uani 1 1 d . . . . .
Si1 Si 0.73660(11) 0.79123(18) 0.57500(8) 0.0142(6) Uani 1 1 d . . . . .
S1 S 0.48714(10) 0.78896(17) 0.68095(8) 0.0184(6) Uani 1 1 d . . . . .
S2 S 0.73400(10) 0.83481(17) 0.64719(8) 0.0201(6) Uani 1 1 d . . . . .
S3 S 0.65594(10) 0.68343(16) 0.56106(8) 0.0187(6) Uani 1 1 d . . . . .
B1 B 0.4039(5) 0.8338(7) 0.6449(4) 0.020(3) Uani 1 1 d . . . . .
B2 B 0.9524(5) 0.4296(8) 0.6123(4) 0.021(3) Uani 1 1 d . . . . .
N1 N 0.6069(3) 0.8350(4) 0.6657(2) 0.0079(16) Uani 1 1 d . . . . .
N2 N 0.5554(3) 0.7350(5) 0.6090(2) 0.0114(16) Uani 1 1 d . . . . .
N3 N 0.8066(3) 0.7298(5) 0.5693(2) 0.0152(17) Uani 1 1 d . . . . .
N4 N 0.8978(3) 0.4873(5) 0.6176(2) 0.0157(17) Uani 1 1 d . . . . .
C1 C 0.5478(4) 0.7902(6) 0.6478(3) 0.0098(19) Uani 1 1 d . U . . .
C2 C 0.6508(4) 0.8063(6) 0.6377(3) 0.010(2) Uani 1 1 d . U . . .
C3 C 0.6204(4) 0.7442(6) 0.6033(3) 0.014(2) Uani 1 1 d . . . . .
C4 C 0.5098(4) 0.6632(6) 0.5805(3) 0.011(2) Uani 1 1 d . . . . .
C5 C 0.5013(4) 0.5641(6) 0.6002(3) 0.018(2) Uani 1 1 d . . . . .
C6 C 0.4604(4) 0.4965(7) 0.5714(3) 0.024(2) Uani 1 1 d . . . . .
H6 H 0.451586 0.429740 0.583339 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4320(4) 0.5230(7) 0.5260(3) 0.026(2) Uani 1 1 d . U . . .
H7 H 0.404995 0.473209 0.506977 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4414(4) 0.6190(7) 0.5070(3) 0.022(2) Uani 1 1 d . . . . .
H8 H 0.421074 0.635060 0.475405 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4808(4) 0.6930(6) 0.5344(3) 0.016(2) Uani 1 1 d . . . . .
C10 C 0.4899(4) 0.8001(6) 0.5132(3) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.514698 0.846450 0.538386 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5262(4) 0.7923(7) 0.4730(3) 0.041(3) Uani 1 1 d . . . . .
H11A H 0.531163 0.862426 0.460253 0.061 Uiso 1 1 calc R U . . .
H11B H 0.569295 0.761837 0.484619 0.061 Uiso 1 1 calc R U . . .
H11C H 0.501873 0.747685 0.448023 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4238(5) 0.8510(7) 0.4931(3) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.398553 0.857456 0.518281 0.063 Uiso 1 1 calc R U . . .
H12B H 0.430764 0.920657 0.480681 0.063 Uiso 1 1 calc R U . . .
H12C H 0.399922 0.807232 0.467552 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5363(4) 0.5310(7) 0.6489(3) 0.022(2) Uani 1 1 d . . . . .
H13 H 0.555056 0.595293 0.666216 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4913(4) 0.4800(7) 0.6778(3) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.516311 0.460157 0.708966 0.058 Uiso 1 1 calc R U . . .
H14B H 0.457071 0.529642 0.681835 0.058 Uiso 1 1 calc R U . . .
H14C H 0.471489 0.417384 0.661337 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5921(5) 0.4589(7) 0.6444(3) 0.041(3) Uani 1 1 d . . . . .
H15A H 0.614791 0.437402 0.675934 0.062 Uiso 1 1 calc R U . . .
H15B H 0.575183 0.396823 0.626001 0.062 Uiso 1 1 calc R U . . .
H15C H 0.622498 0.495892 0.628162 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6259(4) 0.8929(6) 0.7094(3) 0.011(2) Uani 1 1 d . U . . .
C17 C 0.6489(4) 0.8350(6) 0.7507(3) 0.014(2) Uani 1 1 d . . . . .
C18 C 0.6703(4) 0.8922(7) 0.7916(3) 0.025(2) Uani 1 1 d . . . . .
H18 H 0.685105 0.855657 0.820459 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6708(4) 0.9996(7) 0.7921(3) 0.030(3) Uani 1 1 d . . . . .
H19 H 0.687182 1.036337 0.820590 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6474(4) 1.0539(7) 0.7510(3) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.646880 1.128348 0.751785 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6243(4) 1.0026(6) 0.7084(3) 0.015(2) Uani 1 1 d . . . . .
C22 C 0.5998(4) 1.0644(6) 0.6641(3) 0.023(2) Uani 1 1 d . . . . .
H22 H 0.575579 1.015403 0.639812 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5530(4) 1.1512(6) 0.6724(3) 0.033(3) Uani 1 1 d . . . . .
H23A H 0.516987 1.120565 0.685073 0.049 Uiso 1 1 calc R U . . .
H23B H 0.576203 1.201895 0.695180 0.049 Uiso 1 1 calc R U . . .
H23C H 0.535817 1.186654 0.642444 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6558(5) 1.1105(7) 0.6446(3) 0.040(3) Uani 1 1 d . . . . .
H24A H 0.685480 1.054387 0.639331 0.059 Uiso 1 1 calc R U . . .
H24B H 0.638816 1.145938 0.614498 0.059 Uiso 1 1 calc R U . . .
H24C H 0.679202 1.161178 0.667234 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6483(4) 0.7162(6) 0.7526(3) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.629928 0.689859 0.720007 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7169(4) 0.6729(7) 0.7671(4) 0.041(3) Uani 1 1 d . . . . .
H26A H 0.743914 0.699026 0.745318 0.062 Uiso 1 1 calc R U . . .
H26B H 0.735486 0.695539 0.799366 0.062 Uiso 1 1 calc R U . . .
H26C H 0.715529 0.596148 0.765800 0.062 Uiso 1 1 calc R U . . .
C27 C 0.6052(5) 0.6780(7) 0.7850(4) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.561445 0.707013 0.774856 0.068 Uiso 1 1 calc R U . . .
H27B H 0.603092 0.601295 0.783857 0.068 Uiso 1 1 calc R U . . .
H27C H 0.623048 0.700686 0.817424 0.068 Uiso 1 1 calc R U . . .
C28 C 0.8258(4) 0.6374(6) 0.5962(3) 0.014(2) Uani 1 1 d . . . . .
H28 H 0.800653 0.615083 0.618548 0.016 Uiso 1 1 calc R U . . .
C29 C 0.8774(4) 0.5815(6) 0.5912(3) 0.014(2) Uani 1 1 d . . . . .
H29 H 0.902353 0.604943 0.568998 0.017 Uiso 1 1 calc R U . . .
C30 C 0.8565(4) 0.4556(6) 0.6496(3) 0.018(2) Uani 1 1 d . . . . .
C31 C 0.8696(4) 0.4950(6) 0.6962(3) 0.023(2) Uani 1 1 d . . . . .
C32 C 0.8266(5) 0.4664(7) 0.7249(3) 0.033(3) Uani 1 1 d . . . . .
H32 H 0.834489 0.490231 0.756808 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7723(5) 0.4039(7) 0.7088(4) 0.037(3) Uani 1 1 d . . . . .
H33 H 0.743159 0.386523 0.729152 0.045 Uiso 1 1 calc R U . . .
C34 C 0.7615(4) 0.3677(7) 0.6629(4) 0.031(3) Uani 1 1 d . . . . .
H34 H 0.724656 0.324638 0.652080 0.037 Uiso 1 1 calc R U . . .
C35 C 0.8024(4) 0.3919(6) 0.6321(3) 0.018(2) Uani 1 1 d . . . . .
C36 C 0.7892(4) 0.3494(6) 0.5829(3) 0.021(2) Uani 1 1 d . . . . .
H36 H 0.824892 0.373774 0.566880 0.026 Uiso 1 1 calc R U . . .
C37 C 0.7246(4) 0.3904(7) 0.5543(3) 0.045(3) Uani 1 1 d . . . . .
H37A H 0.717491 0.361107 0.522211 0.068 Uiso 1 1 calc R U . . .
H37B H 0.688948 0.369332 0.569772 0.068 Uiso 1 1 calc R U . . .
H37C H 0.726197 0.467048 0.552520 0.068 Uiso 1 1 calc R U . . .
C38 C 0.7879(5) 0.2300(6) 0.5812(4) 0.046(3) Uani 1 1 d . . . . .
H38A H 0.779125 0.206567 0.548200 0.068 Uiso 1 1 calc R U . . .
H38B H 0.830137 0.202557 0.597350 0.068 Uiso 1 1 calc R U . . .
H38C H 0.753699 0.204060 0.597140 0.068 Uiso 1 1 calc R U . . .
C39 C 0.9271(4) 0.5645(7) 0.7149(3) 0.031(3) Uani 1 1 d . . . . .
H39 H 0.952925 0.572558 0.689307 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9714(5) 0.5138(8) 0.7580(4) 0.056(3) Uani 1 1 d . . . . .
H40A H 1.008387 0.560068 0.769510 0.085 Uiso 1 1 calc R U . . .
H40B H 0.946639 0.502623 0.783124 0.085 Uiso 1 1 calc R U . . .
H40C H 0.987387 0.446291 0.748622 0.085 Uiso 1 1 calc R U . . .
C41 C 0.9047(5) 0.6750(7) 0.7273(4) 0.050(3) Uani 1 1 d . . . . .
H41A H 0.942958 0.718381 0.739283 0.075 Uiso 1 1 calc R U . . .
H41B H 0.879091 0.707439 0.698853 0.075 Uiso 1 1 calc R U . . .
H41C H 0.878032 0.668924 0.751595 0.075 Uiso 1 1 calc R U . . .
C42 C 0.8471(4) 0.7590(6) 0.5357(3) 0.015(2) Uani 1 1 d . . . . .
C43 C 0.9025(4) 0.8206(6) 0.5527(3) 0.021(2) Uani 1 1 d . . . . .
C44 C 0.9418(4) 0.8414(6) 0.5201(4) 0.029(3) Uani 1 1 d . . . . .
H44 H 0.980194 0.881559 0.530205 0.034 Uiso 1 1 calc R U . . .
C45 C 0.9281(5) 0.8069(8) 0.4740(4) 0.039(3) Uani 1 1 d . . . . .
H45 H 0.956404 0.822599 0.452846 0.047 Uiso 1 1 calc R U . . .
C46 C 0.8722(4) 0.7487(6) 0.4591(3) 0.025(2) Uani 1 1 d . . . . .
H46 H 0.861703 0.726295 0.427103 0.030 Uiso 1 1 calc R U . . .
C47 C 0.8304(4) 0.7217(6) 0.4899(3) 0.015(2) Uani 1 1 d . . . . .
C48 C 0.7725(4) 0.6517(7) 0.4726(3) 0.030(3) Uani 1 1 d . . . . .
H48 H 0.747489 0.644790 0.498691 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7269(5) 0.7007(8) 0.4294(4) 0.064(4) Uani 1 1 d . . . . .
H49A H 0.713597 0.770767 0.437687 0.096 Uiso 1 1 calc R U . . .
H49B H 0.749942 0.706005 0.402908 0.096 Uiso 1 1 calc R U . . .
H49C H 0.688341 0.656412 0.420156 0.096 Uiso 1 1 calc R U . . .
C50 C 0.7941(5) 0.5429(7) 0.4609(4) 0.050(3) Uani 1 1 d . . . . .
H50A H 0.755790 0.499162 0.449780 0.075 Uiso 1 1 calc R U . . .
H50B H 0.820062 0.547930 0.436102 0.075 Uiso 1 1 calc R U . . .
H50C H 0.820483 0.511504 0.489348 0.075 Uiso 1 1 calc R U . . .
C51 C 0.9208(4) 0.8582(7) 0.6028(3) 0.029(2) Uani 1 1 d . . . . .
H51 H 0.886821 0.832994 0.620222 0.035 Uiso 1 1 calc R U . . .
C52 C 0.9212(5) 0.9775(7) 0.6045(4) 0.050(3) Uani 1 1 d . . . . .
H52A H 0.933195 1.000850 0.637433 0.075 Uiso 1 1 calc R U . . .
H52B H 0.952865 1.004372 0.586448 0.075 Uiso 1 1 calc R U . . .
H52C H 0.877786 1.004038 0.590592 0.075 Uiso 1 1 calc R U . . .
C53 C 0.9863(4) 0.8152(7) 0.6281(3) 0.044(3) Uani 1 1 d . . . . .
H53A H 0.996151 0.841841 0.660611 0.067 Uiso 1 1 calc R U . . .
H53B H 0.984550 0.738468 0.628621 0.067 Uiso 1 1 calc R U . . .
H53C H 1.020419 0.837602 0.611251 0.067 Uiso 1 1 calc R U . . .
C54 C 0.8522(4) -0.0012(6) 0.7909(3) 0.044(3) Uani 1 1 d G . . . .
C55 C 0.8772(4) 0.0959(7) 0.8071(2) 0.069(4) Uani 1 1 d G . . . .
H55 H 0.891873 0.107299 0.840083 0.083 Uiso 1 1 calc R U . . .
C56 C 0.8808(4) 0.1762(5) 0.7751(4) 0.080(4) Uani 1 1 d G . . . .
H56 H 0.897931 0.242551 0.786233 0.096 Uiso 1 1 calc R U . . .
C57 C 0.8594(4) 0.1595(6) 0.7269(3) 0.060(4) Uani 1 1 d G . . . .
H57 H 0.861857 0.214428 0.705073 0.073 Uiso 1 1 calc R U . . .
C58 C 0.8344(4) 0.0625(8) 0.7107(2) 0.067(4) Uani 1 1 d G . . . .
H58 H 0.819723 0.051054 0.677763 0.081 Uiso 1 1 calc R U . . .
C59 C 0.8308(3) -0.0179(6) 0.7427(3) 0.063(4) Uani 1 1 d G . . . .
H59 H 0.813665 -0.084199 0.731613 0.076 Uiso 1 1 calc R U . . .
C60 C 0.8444(5) -0.0905(9) 0.8235(4) 0.079(4) Uani 1 1 d . . . . .
H60A H 0.886883 -0.108449 0.842797 0.118 Uiso 1 1 calc R U . . .
H60B H 0.826605 -0.151566 0.804755 0.118 Uiso 1 1 calc R U . . .
H60C H 0.814665 -0.069675 0.844294 0.118 Uiso 1 1 calc R U . . .
C61 C 0.1667(5) 0.9052(10) 0.5841(5) 0.056(3) Uani 1 1 d . . . . .
C62 C 0.1396(6) 0.9177(9) 0.5377(5) 0.058(4) Uani 1 1 d . . . . .
H62 H 0.136915 0.986066 0.524358 0.069 Uiso 1 1 calc R U . . .
C63 C 0.1159(6) 0.8339(11) 0.5093(4) 0.065(4) Uani 1 1 d . . . . .
H63 H 0.098749 0.844808 0.476582 0.078 Uiso 1 1 calc R U . . .
C64 C 0.1169(6) 0.7349(10) 0.5279(5) 0.058(3) Uani 1 1 d . . . . .
H64 H 0.098788 0.677432 0.508826 0.069 Uiso 1 1 calc R U . . .
C65 C 0.1450(6) 0.7208(9) 0.5751(5) 0.062(4) Uani 1 1 d . . . . .
H65 H 0.147932 0.652355 0.588308 0.075 Uiso 1 1 calc R U . . .
C66 C 0.1686(5) 0.8039(9) 0.6029(4) 0.056(4) Uani 1 1 d . . . . .
H66 H 0.186543 0.792969 0.635453 0.067 Uiso 1 1 calc R U . . .
C67 C 0.1946(6) 0.9973(8) 0.6136(5) 0.093(5) Uani 1 1 d . . . . .
H67A H 0.194288 1.058931 0.593293 0.139 Uiso 1 1 calc R U . . .
H67B H 0.239417 0.981618 0.629277 0.139 Uiso 1 1 calc R U . . .
H67C H 0.168317 1.011515 0.637631 0.139 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
I1 B1 2.278(10) . ?
I2 B1 2.200(10) . ?
I3 B1 2.219(10) . ?
I4 Si1 2.406(3) . ?
I5 B2 2.119(11) . ?
I6 B2 2.136(10) . ?
Si1 N3 1.699(7) . ?
Si1 S3 2.156(3) . ?
Si1 S2 2.162(4) . ?
S1 C1 1.731(8) . ?
S1 B1 1.936(10) . ?
S2 C2 1.750(8) . ?
S3 C3 1.728(9) . ?
B2 N4 1.393(11) . ?
N1 C2 1.383(9) . ?
N1 C1 1.371(9) . ?
N1 C16 1.447(9) . ?
N2 C3 1.409(9) . ?
N2 C1 1.357(9) . ?
N2 C4 1.455(9) . ?
N3 C28 1.425(9) . ?
N3 C42 1.454(10) . ?
N4 C30 1.439(10) . ?
N4 C29 1.442(9) . ?
C2 C3 1.331(10) . ?
C4 C9 1.401(10) . ?
C4 C5 1.411(10) . ?
C5 C6 1.375(10) . ?
C5 C13 1.512(11) . ?
C6 C7 1.371(11) . ?
C7 C8 1.370(11) . ?
C8 C9 1.394(10) . ?
C9 C10 1.525(11) . ?
C10 C11 1.506(12) . ?
C10 C12 1.537(11) . ?
C13 C14 1.519(11) . ?
C13 C15 1.514(11) . ?
C16 C17 1.403(10) . ?
C16 C21 1.401(10) . ?
C17 C18 1.385(11) . ?
C17 C25 1.517(10) . ?
C18 C19 1.371(11) . ?
C19 C20 1.377(11) . ?
C20 C21 1.393(10) . ?
C21 C22 1.502(10) . ?
C22 C24 1.514(12) . ?
C22 C23 1.529(11) . ?
C25 C27 1.499(12) . ?
C25 C26 1.521(11) . ?
C28 C29 1.326(10) . ?
C30 C35 1.407(11) . ?
C30 C31 1.410(11) . ?
C31 C32 1.384(12) . ?
C31 C39 1.509(12) . ?
C32 C33 1.395(12) . ?
C33 C34 1.375(12) . ?
C34 C35 1.384(12) . ?
C35 C36 1.492(11) . ?
C36 C38 1.525(10) . ?
C36 C37 1.533(11) . ?
C39 C41 1.549(12) . ?
C39 C40 1.541(11) . ?
C42 C47 1.380(11) . ?
C42 C43 1.410(11) . ?
C43 C44 1.388(12) . ?
C43 C51 1.498(11) . ?
C44 C45 1.376(12) . ?
C45 C46 1.383(12) . ?
C46 C47 1.405(11) . ?
C47 C48 1.510(11) . ?
C48 C50 1.518(11) . ?
C48 C49 1.546(12) . ?
C51 C52 1.523(11) . ?
C51 C53 1.527(11) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C54 C60 1.506(11) . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C61 C62 1.358(14) . ?
C61 C66 1.398(14) . ?
C61 C67 1.501(14) . ?
C62 C63 1.380(14) . ?
C63 C64 1.370(14) . ?
C64 C65 1.386(15) . ?
C65 C66 1.362(14) . ?

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
N3 Si1 S3 110.4(3) . . ?
N3 Si1 S2 113.2(2) . . ?
S3 Si1 S2 100.27(13) . . ?
N3 Si1 I4 110.3(3) . . ?
S3 Si1 I4 111.82(12) . . ?
S2 Si1 I4 110.54(12) . . ?
C1 S1 B1 112.6(4) . . ?
C2 S2 Si1 90.4(3) . . ?
C3 S3 Si1 90.7(3) . . ?
S1 B1 I3 111.7(5) . . ?
S1 B1 I2 117.4(5) . . ?
I3 B1 I2 112.4(4) . . ?
S1 B1 I1 96.7(4) . . ?
I3 B1 I1 109.9(4) . . ?
I2 B1 I1 107.4(4) . . ?
N4 B2 I5 121.3(7) . . ?
N4 B2 I6 121.2(7) . . ?
I5 B2 I6 117.4(5) . . ?
C2 N1 C1 108.9(6) . . ?
C2 N1 C16 122.7(6) . . ?
C1 N1 C16 128.0(7) . . ?
C3 N2 C1 108.8(6) . . ?
C3 N2 C4 122.1(7) . . ?
C1 N2 C4 128.5(7) . . ?
C28 N3 C42 115.8(6) . . ?
C28 N3 Si1 119.1(6) . . ?
C42 N3 Si1 124.9(5) . . ?
B2 N4 C30 121.9(7) . . ?
B2 N4 C29 123.4(7) . . ?
C30 N4 C29 114.7(7) . . ?
N2 C1 N1 106.6(7) . . ?
N2 C1 S1 131.7(6) . . ?
N1 C1 S1 120.2(6) . . ?
C3 C2 N1 108.4(7) . . ?
C3 C2 S2 123.9(7) . . ?
N1 C2 S2 127.5(6) . . ?
N2 C3 C2 107.3(7) . . ?
N2 C3 S3 127.0(6) . . ?
C2 C3 S3 125.7(7) . . ?
C9 C4 C5 123.9(7) . . ?
C9 C4 N2 118.6(7) . . ?
C5 C4 N2 117.3(7) . . ?
C6 C5 C4 115.6(8) . . ?
C6 C5 C13 121.1(8) . . ?
C4 C5 C13 123.2(7) . . ?
C5 C6 C7 121.7(8) . . ?
C8 C7 C6 122.1(8) . . ?
C7 C8 C9 119.7(8) . . ?
C4 C9 C8 116.9(8) . . ?
C4 C9 C10 123.9(7) . . ?
C8 C9 C10 119.2(7) . . ?
C11 C10 C9 111.7(7) . . ?
C11 C10 C12 107.0(7) . . ?
C9 C10 C12 110.9(7) . . ?
C5 C13 C14 112.8(7) . . ?
C5 C13 C15 109.4(7) . . ?
C14 C13 C15 111.1(7) . . ?
C17 C16 C21 123.2(7) . . ?
C17 C16 N1 117.3(7) . . ?
C21 C16 N1 119.3(7) . . ?
C16 C17 C18 116.4(7) . . ?
C16 C17 C25 123.6(7) . . ?
C18 C17 C25 120.0(7) . . ?
C19 C18 C17 122.4(8) . . ?
C18 C19 C20 119.7(8) . . ?
C19 C20 C21 121.7(8) . . ?
C16 C21 C20 116.6(7) . . ?
C16 C21 C22 123.1(7) . . ?
C20 C21 C22 120.3(7) . . ?
C24 C22 C23 110.1(7) . . ?
C24 C22 C21 110.9(7) . . ?
C23 C22 C21 111.8(7) . . ?
C27 C25 C26 111.2(7) . . ?
C27 C25 C17 111.0(7) . . ?
C26 C25 C17 111.0(7) . . ?
C29 C28 N3 122.4(8) . . ?
C28 C29 N4 123.8(8) . . ?
C35 C30 C31 122.8(8) . . ?
C35 C30 N4 118.4(8) . . ?
C31 C30 N4 118.7(8) . . ?
C30 C31 C32 116.5(8) . . ?
C30 C31 C39 122.9(9) . . ?
C32 C31 C39 120.6(9) . . ?
C33 C32 C31 122.4(9) . . ?
C32 C33 C34 118.9(9) . . ?
C35 C34 C33 122.4(9) . . ?
C30 C35 C34 117.1(8) . . ?
C30 C35 C36 122.6(8) . . ?
C34 C35 C36 120.4(8) . . ?
C35 C36 C38 113.0(7) . . ?
C35 C36 C37 111.6(7) . . ?
C38 C36 C37 108.4(7) . . ?
C31 C39 C41 111.2(7) . . ?
C31 C39 C40 110.7(8) . . ?
C41 C39 C40 111.0(8) . . ?
C47 C42 C43 124.3(8) . . ?
C47 C42 N3 118.3(7) . . ?
C43 C42 N3 117.3(8) . . ?
C44 C43 C42 115.4(9) . . ?
C44 C43 C51 121.0(8) . . ?
C42 C43 C51 123.6(8) . . ?
C43 C44 C45 123.4(9) . . ?
C46 C45 C44 118.5(9) . . ?
C45 C46 C47 122.1(9) . . ?
C42 C47 C46 116.3(8) . . ?
C42 C47 C48 124.0(8) . . ?
C46 C47 C48 119.6(8) . . ?
C50 C48 C47 111.1(7) . . ?
C50 C48 C49 110.8(8) . . ?
C47 C48 C49 111.0(8) . . ?
C43 C51 C52 110.5(8) . . ?
C43 C51 C53 112.5(8) . . ?
C52 C51 C53 110.2(7) . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C60 123.0(8) . . ?
C59 C54 C60 117.0(8) . . ?
C54 C55 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C54 120.0 . . ?
C62 C61 C66 117.7(12) . . ?
C62 C61 C67 120.5(12) . . ?
C66 C61 C67 121.8(12) . . ?
C63 C62 C61 121.8(12) . . ?
C62 C63 C64 120.4(12) . . ?
C65 C64 C63 118.4(12) . . ?
C66 C65 C64 120.8(12) . . ?
C65 C66 C61 120.9(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 Si1 N3 C28 -55.1(6) . . . . ?
S2 Si1 N3 C28 56.4(6) . . . . ?
I4 Si1 N3 C28 -179.2(5) . . . . ?
S3 Si1 N3 C42 119.4(6) . . . . ?
S2 Si1 N3 C42 -129.1(6) . . . . ?
I4 Si1 N3 C42 -4.7(7) . . . . ?
I5 B2 N4 C30 -179.3(6) . . . . ?
I6 B2 N4 C30 2.7(11) . . . . ?
I5 B2 N4 C29 1.7(11) . . . . ?
I6 B2 N4 C29 -176.3(6) . . . . ?
C3 N2 C1 N1 1.1(8) . . . . ?
C4 N2 C1 N1 171.9(6) . . . . ?
C3 N2 C1 S1 -164.2(6) . . . . ?
C4 N2 C1 S1 6.6(12) . . . . ?
C2 N1 C1 N2 -0.3(8) . . . . ?
C16 N1 C1 N2 -173.3(6) . . . . ?
C2 N1 C1 S1 167.0(5) . . . . ?
C16 N1 C1 S1 -6.0(10) . . . . ?
B1 S1 C1 N2 -63.7(8) . . . . ?
B1 S1 C1 N1 132.6(6) . . . . ?
C1 N1 C2 C3 -0.6(9) . . . . ?
C16 N1 C2 C3 172.8(6) . . . . ?
C1 N1 C2 S2 -175.4(6) . . . . ?
C16 N1 C2 S2 -1.9(10) . . . . ?
Si1 S2 C2 C3 20.9(7) . . . . ?
Si1 S2 C2 N1 -165.1(6) . . . . ?
C1 N2 C3 C2 -1.5(9) . . . . ?
C4 N2 C3 C2 -173.0(6) . . . . ?
C1 N2 C3 S3 176.6(6) . . . . ?
C4 N2 C3 S3 5.1(11) . . . . ?
N1 C2 C3 N2 1.3(9) . . . . ?
S2 C2 C3 N2 176.3(5) . . . . ?
N1 C2 C3 S3 -176.9(6) . . . . ?
S2 C2 C3 S3 -1.9(11) . . . . ?
Si1 S3 C3 N2 163.6(7) . . . . ?
Si1 S3 C3 C2 -18.6(7) . . . . ?
C3 N2 C4 C9 -79.5(9) . . . . ?
C1 N2 C4 C9 110.7(9) . . . . ?
C3 N2 C4 C5 95.9(9) . . . . ?
C1 N2 C4 C5 -73.8(10) . . . . ?
C9 C4 C5 C6 -1.7(12) . . . . ?
N2 C4 C5 C6 -176.9(7) . . . . ?
C9 C4 C5 C13 176.1(8) . . . . ?
N2 C4 C5 C13 0.9(12) . . . . ?
C4 C5 C6 C7 2.5(12) . . . . ?
C13 C5 C6 C7 -175.4(8) . . . . ?
C5 C6 C7 C8 -1.7(14) . . . . ?
C6 C7 C8 C9 -0.1(13) . . . . ?
C5 C4 C9 C8 0.1(12) . . . . ?
N2 C4 C9 C8 175.2(7) . . . . ?
C5 C4 C9 C10 179.9(8) . . . . ?
N2 C4 C9 C10 -5.0(12) . . . . ?
C7 C8 C9 C4 0.8(12) . . . . ?
C7 C8 C9 C10 -179.0(8) . . . . ?
C4 C9 C10 C11 113.9(9) . . . . ?
C8 C9 C10 C11 -66.3(10) . . . . ?
C4 C9 C10 C12 -126.9(8) . . . . ?
C8 C9 C10 C12 52.9(10) . . . . ?
C6 C5 C13 C14 -48.8(11) . . . . ?
C4 C5 C13 C14 133.5(8) . . . . ?
C6 C5 C13 C15 75.4(10) . . . . ?
C4 C5 C13 C15 -102.3(9) . . . . ?
C2 N1 C16 C17 -85.9(9) . . . . ?
C1 N1 C16 C17 86.2(9) . . . . ?
C2 N1 C16 C21 90.2(9) . . . . ?
C1 N1 C16 C21 -97.7(9) . . . . ?
C21 C16 C17 C18 0.5(12) . . . . ?
N1 C16 C17 C18 176.4(7) . . . . ?
C21 C16 C17 C25 177.5(8) . . . . ?
N1 C16 C17 C25 -6.6(12) . . . . ?
C16 C17 C18 C19 -1.7(13) . . . . ?
C25 C17 C18 C19 -178.8(8) . . . . ?
C17 C18 C19 C20 2.3(14) . . . . ?
C18 C19 C20 C21 -1.5(14) . . . . ?
C17 C16 C21 C20 0.1(12) . . . . ?
N1 C16 C21 C20 -175.7(7) . . . . ?
C17 C16 C21 C22 179.8(8) . . . . ?
N1 C16 C21 C22 4.0(12) . . . . ?
C19 C20 C21 C16 0.4(13) . . . . ?
C19 C20 C21 C22 -179.3(8) . . . . ?
C16 C21 C22 C24 -103.7(9) . . . . ?
C20 C21 C22 C24 75.9(10) . . . . ?
C16 C21 C22 C23 133.0(8) . . . . ?
C20 C21 C22 C23 -47.3(11) . . . . ?
C16 C17 C25 C27 -116.8(9) . . . . ?
C18 C17 C25 C27 60.1(11) . . . . ?
C16 C17 C25 C26 119.0(9) . . . . ?
C18 C17 C25 C26 -64.1(11) . . . . ?
C42 N3 C28 C29 0.3(10) . . . . ?
Si1 N3 C28 C29 175.3(6) . . . . ?
N3 C28 C29 N4 -179.5(6) . . . . ?
B2 N4 C29 C28 -179.4(8) . . . . ?
C30 N4 C29 C28 1.5(11) . . . . ?
B2 N4 C30 C35 -92.0(10) . . . . ?
C29 N4 C30 C35 87.0(9) . . . . ?
B2 N4 C30 C31 92.0(10) . . . . ?
C29 N4 C30 C31 -89.0(9) . . . . ?
C35 C30 C31 C32 1.1(12) . . . . ?
N4 C30 C31 C32 176.9(7) . . . . ?
C35 C30 C31 C39 -179.1(7) . . . . ?
N4 C30 C31 C39 -3.3(12) . . . . ?
C30 C31 C32 C33 -1.4(13) . . . . ?
C39 C31 C32 C33 178.8(8) . . . . ?
C31 C32 C33 C34 1.2(14) . . . . ?
C32 C33 C34 C35 -0.5(14) . . . . ?
C31 C30 C35 C34 -0.5(12) . . . . ?
N4 C30 C35 C34 -176.3(7) . . . . ?
C31 C30 C35 C36 -179.3(7) . . . . ?
N4 C30 C35 C36 4.9(11) . . . . ?
C33 C34 C35 C30 0.2(13) . . . . ?
C33 C34 C35 C36 179.0(8) . . . . ?
C30 C35 C36 C38 119.9(9) . . . . ?
C34 C35 C36 C38 -58.9(11) . . . . ?
C30 C35 C36 C37 -117.6(9) . . . . ?
C34 C35 C36 C37 63.6(10) . . . . ?
C30 C31 C39 C41 115.5(9) . . . . ?
C32 C31 C39 C41 -64.7(11) . . . . ?
C30 C31 C39 C40 -120.6(9) . . . . ?
C32 C31 C39 C40 59.2(11) . . . . ?
C28 N3 C42 C47 91.4(8) . . . . ?
Si1 N3 C42 C47 -83.2(8) . . . . ?
C28 N3 C42 C43 -86.2(8) . . . . ?
Si1 N3 C42 C43 99.1(8) . . . . ?
C47 C42 C43 C44 -1.2(12) . . . . ?
N3 C42 C43 C44 176.3(7) . . . . ?
C47 C42 C43 C51 -178.5(8) . . . . ?
N3 C42 C43 C51 -1.0(11) . . . . ?
C42 C43 C44 C45 1.2(13) . . . . ?
C51 C43 C44 C45 178.6(8) . . . . ?
C43 C44 C45 C46 0.2(14) . . . . ?
C44 C45 C46 C47 -1.8(13) . . . . ?
C43 C42 C47 C46 -0.2(12) . . . . ?
N3 C42 C47 C46 -177.7(7) . . . . ?
C43 C42 C47 C48 177.1(7) . . . . ?
N3 C42 C47 C48 -0.3(11) . . . . ?
C45 C46 C47 C42 1.8(12) . . . . ?
C45 C46 C47 C48 -175.7(8) . . . . ?
C42 C47 C48 C50 -112.3(9) . . . . ?
C46 C47 C48 C50 65.0(10) . . . . ?
C42 C47 C48 C49 123.9(9) . . . . ?
C46 C47 C48 C49 -58.8(10) . . . . ?
C44 C43 C51 C52 64.1(11) . . . . ?
C42 C43 C51 C52 -118.7(9) . . . . ?
C44 C43 C51 C53 -59.5(11) . . . . ?
C42 C43 C51 C53 117.7(9) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C60 C54 C55 C56 -177.6(8) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C60 C54 C59 C58 177.7(8) . . . . ?
C66 C61 C62 C63 -1.4(18) . . . . ?
C67 C61 C62 C63 177.4(11) . . . . ?
C61 C62 C63 C64 2.4(19) . . . . ?
C62 C63 C64 C65 -3.0(18) . . . . ?
C63 C64 C65 C66 2.8(18) . . . . ?
C64 C65 C66 C61 -1.8(18) . . . . ?
C62 C61 C66 C65 1.1(17) . . . . ?
C67 C61 C66 C65 -177.7(11) . . . . ?

_refine_diff_density_max         0.873
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.188

####################################################################### 
# 
# 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_j1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2294617'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;The University of Georgia
United States of America
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H34 B2 Br4 N2 S3'
_chemical_formula_weight         824.00

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3185(13)
_cell_length_b                   9.6977(7)
_cell_length_c                   18.5961(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.033(3)
_cell_angle_gamma                90
_cell_volume                     3295.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9762
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    5.096
_shelx_estimated_absorpt_T_min   0.320
_shelx_estimated_absorpt_T_max   0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4806
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109263
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.652
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7863
_reflns_number_gt                5784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+4.5247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7863
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_RINTA01_j1_a                
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: it might be attributed to weak reflections at high 2theta angles.
;
# end Validation Reply Form

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
B1 B 0.2516(2) 0.9075(5) 0.2152(2) 0.0206(9) Uani 1 1 d . . . . .
B2 B 0.2333(2) 0.2757(4) 0.4470(2) 0.0178(8) Uani 1 1 d . . . . .
Br1 Br 0.24785(2) 1.06542(4) 0.15602(2) 0.02811(11) Uani 1 1 d . . . . .
Br2 Br 0.12802(2) 0.28352(4) 0.46690(2) 0.02539(10) Uani 1 1 d . . . . .
Br3 Br 0.24882(2) 0.18145(4) 0.35380(2) 0.02655(10) Uani 1 1 d . . . . .
Br4 Br 0.28925(2) 0.17765(4) 0.52985(2) 0.02409(10) Uani 1 1 d . . . . .
S1 S 0.28055(5) 0.45427(9) 0.45337(5) 0.01779(19) Uani 1 1 d . . . . .
S2 S 0.17038(5) 0.82388(10) 0.24433(5) 0.0221(2) Uani 1 1 d . . . . .
S3 S 0.33795(5) 0.82994(10) 0.24583(5) 0.0226(2) Uani 1 1 d . . . . .
N1 N 0.20259(15) 0.6040(3) 0.34265(15) 0.0141(6) Uani 1 1 d . . . . .
N2 N 0.32225(14) 0.6109(3) 0.34491(15) 0.0131(6) Uani 1 1 d . . . . .
C1 C 0.26515(18) 0.5500(3) 0.37570(18) 0.0130(7) Uani 1 1 d . . . . .
C2 C 0.22184(19) 0.7003(4) 0.29326(19) 0.0176(8) Uani 1 1 d . . . . .
C3 C 0.29541(19) 0.7050(4) 0.29476(19) 0.0172(8) Uani 1 1 d . . . . .
C4 C 0.39943(17) 0.5945(4) 0.36779(18) 0.0139(7) Uani 1 1 d . . . . .
C5 C 0.43031(19) 0.6884(4) 0.41735(19) 0.0178(7) Uani 1 1 d . . . . .
C6 C 0.5043(2) 0.6702(4) 0.4380(2) 0.0242(8) Uani 1 1 d . . . . .
H6 H 0.527790 0.731585 0.472110 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5438(2) 0.5657(4) 0.4102(2) 0.0258(9) Uani 1 1 d . . . . .
H7 H 0.594118 0.555067 0.425370 0.031 Uiso 1 1 calc R U . . .
C8 C 0.51111(19) 0.4754(4) 0.3602(2) 0.0216(8) Uani 1 1 d . . . . .
H8 H 0.539568 0.403815 0.341389 0.026 Uiso 1 1 calc R U . . .
C9 C 0.43798(19) 0.4869(4) 0.33699(19) 0.0168(7) Uani 1 1 d . . . . .
C10 C 0.4030(2) 0.3917(4) 0.2798(2) 0.0223(8) Uani 1 1 d . . . . .
H10 H 0.349592 0.385970 0.287528 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4342(2) 0.2449(4) 0.2853(3) 0.0356(11) Uani 1 1 d . . . . .
H11A H 0.410102 0.187261 0.247450 0.053 Uiso 1 1 calc R U . . .
H11B H 0.486969 0.247628 0.279417 0.053 Uiso 1 1 calc R U . . .
H11C H 0.425633 0.206087 0.332649 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4103(3) 0.4509(5) 0.2046(2) 0.0449(13) Uani 1 1 d . . . . .
H12A H 0.387421 0.388048 0.168444 0.067 Uiso 1 1 calc R U . . .
H12B H 0.386035 0.540917 0.200734 0.067 Uiso 1 1 calc R U . . .
H12C H 0.462269 0.461835 0.196344 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3882(2) 0.8063(4) 0.4483(2) 0.0223(8) Uani 1 1 d . . . . .
H13 H 0.336882 0.802312 0.426219 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4211(2) 0.9449(4) 0.4274(2) 0.0312(10) Uani 1 1 d . . . . .
H14A H 0.393465 1.020298 0.447701 0.047 Uiso 1 1 calc R U . . .
H14B H 0.472314 0.949676 0.446347 0.047 Uiso 1 1 calc R U . . .
H14C H 0.418491 0.953206 0.374755 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3848(2) 0.7950(4) 0.5300(2) 0.0332(10) Uani 1 1 d . . . . .
H15A H 0.357174 0.873160 0.547482 0.050 Uiso 1 1 calc R U . . .
H15B H 0.360566 0.708664 0.541709 0.050 Uiso 1 1 calc R U . . .
H15C H 0.434597 0.796026 0.553040 0.050 Uiso 1 1 calc R U . . .
C16 C 0.12743(18) 0.5824(4) 0.36130(19) 0.0151(7) Uani 1 1 d . . . . .
C17 C 0.10408(19) 0.6587(4) 0.41898(19) 0.0172(7) Uani 1 1 d . . . . .
C18 C 0.0321(2) 0.6405(4) 0.4350(2) 0.0248(9) Uani 1 1 d . . . . .
H18 H 0.013951 0.689933 0.474148 0.030 Uiso 1 1 calc R U . . .
C19 C -0.0140(2) 0.5521(4) 0.3953(2) 0.0271(9) Uani 1 1 d . . . . .
H19 H -0.063007 0.540500 0.407743 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0107(2) 0.4806(4) 0.3379(2) 0.0259(9) Uani 1 1 d . . . . .
H20 H -0.021959 0.420693 0.311010 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0827(2) 0.4940(4) 0.3183(2) 0.0204(8) Uani 1 1 d . . . . .
C22 C 0.1084(2) 0.4144(4) 0.2549(2) 0.0306(10) Uani 1 1 d . . . . .
H22 H 0.163046 0.409885 0.260152 0.037 Uiso 1 1 calc R U . . .
C23 C 0.0789(2) 0.2665(5) 0.2522(3) 0.0417(12) Uani 1 1 d . . . . .
H23A H 0.093128 0.219754 0.297775 0.062 Uiso 1 1 calc R U . . .
H23B H 0.025438 0.268400 0.244730 0.062 Uiso 1 1 calc R U . . .
H23C H 0.099351 0.216702 0.212381 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0862(3) 0.4865(6) 0.1839(3) 0.0529(14) Uani 1 1 d . . . . .
H24A H 0.103471 0.432721 0.143873 0.079 Uiso 1 1 calc R U . . .
H24B H 0.032719 0.494267 0.178243 0.079 Uiso 1 1 calc R U . . .
H24C H 0.107949 0.578747 0.184026 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1514(2) 0.7617(4) 0.4617(2) 0.0220(8) Uani 1 1 d . . . . .
H25 H 0.201605 0.757458 0.443856 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1580(3) 0.7298(5) 0.5418(2) 0.0350(10) Uani 1 1 d . . . . .
H26A H 0.189097 0.799303 0.567041 0.052 Uiso 1 1 calc R U . . .
H26B H 0.109314 0.731272 0.560496 0.052 Uiso 1 1 calc R U . . .
H26C H 0.179899 0.638380 0.549622 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1223(3) 0.9082(4) 0.4488(3) 0.0431(12) Uani 1 1 d . . . . .
H27A H 0.153563 0.973621 0.476849 0.065 Uiso 1 1 calc R U . . .
H27B H 0.122472 0.930618 0.397432 0.065 Uiso 1 1 calc R U . . .
H27C H 0.072198 0.914203 0.463893 0.065 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
B1 S3 1.808(4) . ?
B1 S2 1.810(4) . ?
B1 Br1 1.884(4) . ?
B2 S1 1.935(4) . ?
B2 Br2 1.991(4) . ?
B2 Br3 1.997(4) . ?
B2 Br4 2.027(4) . ?
S1 C1 1.723(3) . ?
S2 C2 1.741(3) . ?
S3 C3 1.733(4) . ?
N1 C1 1.366(4) . ?
N1 C2 1.373(4) . ?
N1 C16 1.458(4) . ?
N2 C3 1.371(4) . ?
N2 C1 1.362(4) . ?
N2 C4 1.456(4) . ?
C2 C3 1.347(5) . ?
C4 C5 1.387(5) . ?
C4 C9 1.405(5) . ?
C5 C6 1.394(5) . ?
C5 C13 1.515(5) . ?
C6 C7 1.368(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.383(5) . ?
C9 C10 1.516(5) . ?
C10 C12 1.526(6) . ?
C10 C11 1.535(5) . ?
C13 C15 1.527(6) . ?
C13 C14 1.535(5) . ?
C16 C17 1.395(5) . ?
C16 C21 1.398(5) . ?
C17 C18 1.384(5) . ?
C17 C25 1.512(5) . ?
C18 C19 1.380(6) . ?
C19 C20 1.375(6) . ?
C20 C21 1.400(5) . ?
C21 C22 1.512(6) . ?
C22 C24 1.523(6) . ?
C22 C23 1.532(6) . ?
C25 C27 1.530(6) . ?
C25 C26 1.518(6) . ?

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
S3 B1 S2 116.0(2) . . ?
S3 B1 Br1 121.1(2) . . ?
S2 B1 Br1 122.8(2) . . ?
S1 B2 Br2 112.9(2) . . ?
S1 B2 Br3 111.9(2) . . ?
Br2 B2 Br3 112.2(2) . . ?
S1 B2 Br4 99.97(19) . . ?
Br2 B2 Br4 108.7(2) . . ?
Br3 B2 Br4 110.47(19) . . ?
C1 S1 B2 112.58(17) . . ?
C2 S2 B1 92.22(18) . . ?
C3 S3 B1 92.30(18) . . ?
C1 N1 C2 108.4(3) . . ?
C1 N1 C16 127.9(3) . . ?
C2 N1 C16 123.2(3) . . ?
C3 N2 C1 109.0(3) . . ?
C3 N2 C4 124.5(3) . . ?
C1 N2 C4 126.0(3) . . ?
N1 C1 N2 106.8(3) . . ?
N1 C1 S1 131.8(3) . . ?
N2 C1 S1 120.1(2) . . ?
C3 C2 N1 108.2(3) . . ?
C3 C2 S2 119.4(3) . . ?
N1 C2 S2 131.5(3) . . ?
C2 C3 N2 107.6(3) . . ?
C2 C3 S3 120.0(3) . . ?
N2 C3 S3 132.0(3) . . ?
C5 C4 C9 124.4(3) . . ?
C5 C4 N2 117.7(3) . . ?
C9 C4 N2 117.9(3) . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 C13 123.6(3) . . ?
C6 C5 C13 120.1(3) . . ?
C7 C6 C5 121.3(4) . . ?
C6 C7 C8 120.5(3) . . ?
C7 C8 C9 121.6(4) . . ?
C4 C9 C8 115.8(3) . . ?
C4 C9 C10 122.6(3) . . ?
C8 C9 C10 121.5(3) . . ?
C9 C10 C12 110.7(3) . . ?
C9 C10 C11 112.3(3) . . ?
C12 C10 C11 110.7(4) . . ?
C5 C13 C15 112.4(3) . . ?
C5 C13 C14 110.2(3) . . ?
C15 C13 C14 111.0(3) . . ?
C17 C16 C21 124.5(3) . . ?
C17 C16 N1 116.9(3) . . ?
C21 C16 N1 118.5(3) . . ?
C16 C17 C18 116.6(3) . . ?
C16 C17 C25 124.0(3) . . ?
C18 C17 C25 119.4(3) . . ?
C19 C18 C17 121.3(4) . . ?
C20 C19 C18 120.5(4) . . ?
C19 C20 C21 121.5(4) . . ?
C16 C21 C20 115.7(4) . . ?
C16 C21 C22 123.9(3) . . ?
C20 C21 C22 120.5(3) . . ?
C24 C22 C21 111.3(4) . . ?
C24 C22 C23 109.2(4) . . ?
C21 C22 C23 112.0(4) . . ?
C17 C25 C27 110.5(3) . . ?
C17 C25 C26 112.6(3) . . ?
C27 C25 C26 110.2(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
S3 B1 S2 C2 1.0(3) . . . . ?
Br1 B1 S2 C2 -179.3(3) . . . . ?
S2 B1 S3 C3 -1.8(3) . . . . ?
Br1 B1 S3 C3 178.5(3) . . . . ?
C2 N1 C1 N2 -1.6(4) . . . . ?
C16 N1 C1 N2 -173.3(3) . . . . ?
C2 N1 C1 S1 164.6(3) . . . . ?
C16 N1 C1 S1 -7.1(5) . . . . ?
C3 N2 C1 N1 1.8(4) . . . . ?
C4 N2 C1 N1 173.9(3) . . . . ?
C3 N2 C1 S1 -166.3(3) . . . . ?
C4 N2 C1 S1 5.7(5) . . . . ?
B2 S1 C1 N1 64.4(4) . . . . ?
B2 S1 C1 N2 -130.9(3) . . . . ?
C1 N1 C2 C3 0.8(4) . . . . ?
C16 N1 C2 C3 173.0(3) . . . . ?
C1 N1 C2 S2 -168.4(3) . . . . ?
C16 N1 C2 S2 3.7(5) . . . . ?
B1 S2 C2 C3 0.6(3) . . . . ?
B1 S2 C2 N1 168.8(4) . . . . ?
N1 C2 C3 N2 0.3(4) . . . . ?
S2 C2 C3 N2 171.1(2) . . . . ?
N1 C2 C3 S3 -172.9(3) . . . . ?
S2 C2 C3 S3 -2.1(5) . . . . ?
C1 N2 C3 C2 -1.3(4) . . . . ?
C4 N2 C3 C2 -173.5(3) . . . . ?
C1 N2 C3 S3 170.7(3) . . . . ?
C4 N2 C3 S3 -1.5(6) . . . . ?
B1 S3 C3 C2 2.3(3) . . . . ?
B1 S3 C3 N2 -168.9(4) . . . . ?
C3 N2 C4 C5 79.1(4) . . . . ?
C1 N2 C4 C5 -91.8(4) . . . . ?
C3 N2 C4 C9 -99.4(4) . . . . ?
C1 N2 C4 C9 89.7(4) . . . . ?
C9 C4 C5 C6 -1.4(5) . . . . ?
N2 C4 C5 C6 -179.8(3) . . . . ?
C9 C4 C5 C13 178.2(3) . . . . ?
N2 C4 C5 C13 -0.2(5) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C13 C5 C6 C7 -179.2(4) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C5 C4 C9 C8 1.5(5) . . . . ?
N2 C4 C9 C8 179.9(3) . . . . ?
C5 C4 C9 C10 -176.4(3) . . . . ?
N2 C4 C9 C10 2.0(5) . . . . ?
C7 C8 C9 C4 -0.6(5) . . . . ?
C7 C8 C9 C10 177.3(4) . . . . ?
C4 C9 C10 C12 88.8(4) . . . . ?
C8 C9 C10 C12 -89.0(4) . . . . ?
C4 C9 C10 C11 -146.9(4) . . . . ?
C8 C9 C10 C11 35.4(5) . . . . ?
C4 C5 C13 C15 117.8(4) . . . . ?
C6 C5 C13 C15 -62.6(5) . . . . ?
C4 C5 C13 C14 -117.8(4) . . . . ?
C6 C5 C13 C14 61.8(5) . . . . ?
C1 N1 C16 C17 79.6(4) . . . . ?
C2 N1 C16 C17 -91.0(4) . . . . ?
C1 N1 C16 C21 -104.1(4) . . . . ?
C2 N1 C16 C21 85.4(4) . . . . ?
C21 C16 C17 C18 2.1(5) . . . . ?
N1 C16 C17 C18 178.2(3) . . . . ?
C21 C16 C17 C25 -175.3(3) . . . . ?
N1 C16 C17 C25 0.8(5) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C25 C17 C18 C19 177.1(4) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 C21 0.5(6) . . . . ?
C17 C16 C21 C20 -2.3(5) . . . . ?
N1 C16 C21 C20 -178.4(3) . . . . ?
C17 C16 C21 C22 178.6(4) . . . . ?
N1 C16 C21 C22 2.5(5) . . . . ?
C19 C20 C21 C16 1.0(5) . . . . ?
C19 C20 C21 C22 -179.9(4) . . . . ?
C16 C21 C22 C24 -99.1(4) . . . . ?
C20 C21 C22 C24 81.8(5) . . . . ?
C16 C21 C22 C23 138.3(4) . . . . ?
C20 C21 C22 C23 -40.8(5) . . . . ?
C16 C17 C25 C27 112.6(4) . . . . ?
C18 C17 C25 C27 -64.8(5) . . . . ?
C16 C17 C25 C26 -123.7(4) . . . . ?
C18 C17 C25 C26 59.0(5) . . . . ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_j1_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2327749'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;The University of Georgia
United States of America
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H70 B Cl3 N4 S3 Si'
_chemical_formula_weight         1004.56

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4876(10)
_cell_length_b                   20.1276(13)
_cell_length_c                   18.9921(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.557(2)
_cell_angle_gamma                90
_cell_volume                     5536.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9191
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.338
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5357
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135304
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.1633
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10241
_reflns_number_gt                6835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+8.4385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10241
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_RINTA01_j1_a                
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: it might be attributed to weak reflections at high 2theta angles.
;
# end Validation Reply Form

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
Si1 Si 0.68054(5) 0.40111(4) 0.33475(4) 0.01701(19) Uani 1 1 d . . . . .
S1 S 0.93936(6) 0.58649(4) 0.11577(5) 0.0290(2) Uani 1 1 d . . . . .
S2 S 0.59482(5) 0.55595(4) 0.21830(4) 0.02411(19) Uani 1 1 d . . . . .
S3 S 0.71615(5) 0.39683(4) 0.22613(4) 0.02015(18) Uani 1 1 d . . . . .
Cl1 Cl 0.71398(6) 0.49457(4) 0.37031(4) 0.02620(19) Uani 1 1 d . . . . .
Cl2 Cl 0.56834(6) 0.47842(5) 0.07691(5) 0.0419(2) Uani 1 1 d . . . . .
Cl3 Cl 0.41435(6) 0.55912(5) 0.13697(6) 0.0508(3) Uani 1 1 d . . . . .
B1 B 0.5276(3) 0.5299(2) 0.1426(2) 0.0325(10) Uani 1 1 d . . . . .
N1 N 0.76655(16) 0.58055(11) 0.16792(12) 0.0176(6) Uani 1 1 d . . . . .
N2 N 0.83947(15) 0.48609(11) 0.17206(12) 0.0163(5) Uani 1 1 d . . . . .
N3 N 0.56906(16) 0.37617(12) 0.34609(12) 0.0191(6) Uani 1 1 d . . . . .
N4 N 0.72429(16) 0.34025(12) 0.38893(12) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.8490(2) 0.55123(14) 0.15197(15) 0.0197(7) Uani 1 1 d . . . . .
C2 C 0.70697(19) 0.53377(14) 0.19647(14) 0.0158(6) Uani 1 1 d . . . . .
C3 C 0.75224(19) 0.47573(14) 0.20025(14) 0.0156(6) Uani 1 1 d . . . . .
C4 C 0.9054(2) 0.43527(14) 0.15462(16) 0.0204(7) Uani 1 1 d . . . . .
C5 C 0.8886(2) 0.39860(15) 0.09303(16) 0.0243(7) Uani 1 1 d . . . . .
C6 C 0.9544(2) 0.35107(17) 0.07599(18) 0.0355(9) Uani 1 1 d . . . . .
H6 H 0.945511 0.324807 0.034792 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0320(2) 0.34182(17) 0.11824(19) 0.0383(9) Uani 1 1 d . . . . .
H7 H 1.075853 0.309039 0.105873 0.046 Uiso 1 1 calc R U . . .
C8 C 1.0471(2) 0.37908(17) 0.17789(19) 0.0344(9) Uani 1 1 d . . . . .
H8 H 1.101210 0.371676 0.206186 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9843(2) 0.42767(15) 0.19764(17) 0.0251(7) Uani 1 1 d . . . . .
C10 C 1.0024(2) 0.46930(17) 0.26290(17) 0.0304(8) Uani 1 1 d . . . . .
H10 H 0.953814 0.504531 0.264186 0.037 Uiso 1 1 calc R U . . .
C11 C 1.0956(3) 0.5035(2) 0.2614(2) 0.0581(12) Uani 1 1 d . . . . .
H11A H 1.104979 0.529936 0.304298 0.087 Uiso 1 1 calc R U . . .
H11B H 1.144485 0.470001 0.258661 0.087 Uiso 1 1 calc R U . . .
H11C H 1.097649 0.532684 0.220119 0.087 Uiso 1 1 calc R U . . .
C12 C 0.9955(3) 0.4283(2) 0.3287(2) 0.0715(15) Uani 1 1 d . . . . .
H12A H 1.007490 0.456443 0.369996 0.107 Uiso 1 1 calc R U . . .
H12B H 0.933340 0.409289 0.330964 0.107 Uiso 1 1 calc R U . . .
H12C H 1.041082 0.392337 0.327932 0.107 Uiso 1 1 calc R U . . .
C13 C 0.8056(2) 0.41083(17) 0.04437(16) 0.0305(8) Uani 1 1 d . . . . .
H13 H 0.761132 0.438881 0.070590 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8339(3) 0.45016(19) -0.02054(19) 0.0453(10) Uani 1 1 d . . . . .
H14A H 0.779579 0.457635 -0.051410 0.068 Uiso 1 1 calc R U . . .
H14B H 0.859940 0.493029 -0.005719 0.068 Uiso 1 1 calc R U . . .
H14C H 0.880258 0.425005 -0.046078 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7558(3) 0.34692(19) 0.0234(2) 0.0466(10) Uani 1 1 d . . . . .
H15A H 0.702920 0.357444 -0.007915 0.070 Uiso 1 1 calc R U . . .
H15B H 0.798300 0.317559 -0.001062 0.070 Uiso 1 1 calc R U . . .
H15C H 0.734005 0.324623 0.065727 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7543(2) 0.65197(14) 0.16765(16) 0.0220(7) Uani 1 1 d . . . . .
C17 C 0.7795(2) 0.68626(15) 0.22916(17) 0.0262(8) Uani 1 1 d . . . . .
C18 C 0.7730(2) 0.75521(16) 0.2261(2) 0.0348(9) Uani 1 1 d . . . . .
H18 H 0.789895 0.780510 0.266629 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7430(2) 0.78761(17) 0.1665(2) 0.0398(9) Uani 1 1 d . . . . .
H19 H 0.740079 0.834763 0.165909 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7170(2) 0.75180(16) 0.1068(2) 0.0358(9) Uani 1 1 d . . . . .
H20 H 0.695396 0.774713 0.065866 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7219(2) 0.68263(15) 0.10612(17) 0.0266(8) Uani 1 1 d . . . . .
C22 C 0.6927(2) 0.64382(17) 0.04090(17) 0.0333(8) Uani 1 1 d . . . . .
H22 H 0.694451 0.595564 0.053386 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7604(3) 0.6548(2) -0.01831(19) 0.0501(11) Uani 1 1 d . . . . .
H23A H 0.740143 0.629258 -0.059866 0.075 Uiso 1 1 calc R U . . .
H23B H 0.762273 0.702131 -0.030237 0.075 Uiso 1 1 calc R U . . .
H23C H 0.822091 0.640017 -0.002801 0.075 Uiso 1 1 calc R U . . .
C24 C 0.5937(3) 0.6607(2) 0.0173(2) 0.0486(10) Uani 1 1 d . . . . .
H24A H 0.576826 0.634904 -0.024881 0.073 Uiso 1 1 calc R U . . .
H24B H 0.551577 0.649771 0.055103 0.073 Uiso 1 1 calc R U . . .
H24C H 0.589297 0.708229 0.006542 0.073 Uiso 1 1 calc R U . . .
C25 C 0.8139(2) 0.65152(17) 0.29568(17) 0.0305(8) Uani 1 1 d . . . . .
H25 H 0.801946 0.602972 0.289002 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9177(2) 0.65982(19) 0.3069(2) 0.0446(10) Uani 1 1 d . . . . .
H26A H 0.937726 0.636861 0.350148 0.067 Uiso 1 1 calc R U . . .
H26B H 0.949629 0.640777 0.266725 0.067 Uiso 1 1 calc R U . . .
H26C H 0.932717 0.707176 0.310896 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7620(3) 0.67303(19) 0.36045(19) 0.0461(10) Uani 1 1 d . . . . .
H27A H 0.786733 0.649316 0.401908 0.069 Uiso 1 1 calc R U . . .
H27B H 0.769683 0.720978 0.367445 0.069 Uiso 1 1 calc R U . . .
H27C H 0.696314 0.662652 0.353702 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5675(2) 0.32480(16) 0.39700(16) 0.0263(8) Uani 1 1 d . . . . .
H28 H 0.511982 0.305612 0.413086 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6507(2) 0.30592(16) 0.42020(16) 0.0240(7) Uani 1 1 d . . . . .
H29 H 0.660032 0.272297 0.454770 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8178(2) 0.31849(15) 0.40312(15) 0.0210(7) Uani 1 1 d . . . . .
C31 C 0.8561(2) 0.26998(15) 0.35938(16) 0.0241(7) Uani 1 1 d . . . . .
C32 C 0.9451(2) 0.24871(17) 0.37480(18) 0.0320(8) Uani 1 1 d . . . . .
H32 H 0.972297 0.216046 0.345790 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9953(2) 0.27400(17) 0.43152(19) 0.0351(9) Uani 1 1 d . . . . .
H33 H 1.056543 0.258979 0.440968 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9567(2) 0.32089(17) 0.47432(17) 0.0322(8) Uani 1 1 d . . . . .
H34 H 0.991802 0.337574 0.513448 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8675(2) 0.34452(15) 0.46167(15) 0.0235(7) Uani 1 1 d . . . . .
C36 C 0.8257(2) 0.39426(16) 0.51097(16) 0.0287(8) Uani 1 1 d . . . . .
H36 H 0.763599 0.407135 0.491065 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8843(3) 0.45731(18) 0.51803(19) 0.0428(10) Uani 1 1 d . . . . .
H37A H 0.854932 0.488280 0.550366 0.064 Uiso 1 1 calc R U . . .
H37B H 0.945999 0.445757 0.536531 0.064 Uiso 1 1 calc R U . . .
H37C H 0.889377 0.478261 0.471722 0.064 Uiso 1 1 calc R U . . .
C38 C 0.8119(3) 0.3625(2) 0.58318(17) 0.0429(10) Uani 1 1 d . . . . .
H38A H 0.784767 0.395190 0.614805 0.064 Uiso 1 1 calc R U . . .
H38B H 0.770493 0.324244 0.578058 0.064 Uiso 1 1 calc R U . . .
H38C H 0.871708 0.347845 0.602913 0.064 Uiso 1 1 calc R U . . .
C39 C 0.8023(2) 0.24077(15) 0.29710(17) 0.0283(8) Uani 1 1 d . . . . .
H39 H 0.742648 0.265520 0.292199 0.034 Uiso 1 1 calc R U . . .
C40 C 0.8537(3) 0.2494(2) 0.22852(18) 0.0444(10) Uani 1 1 d . . . . .
H40A H 0.817077 0.230037 0.189515 0.067 Uiso 1 1 calc R U . . .
H40B H 0.863292 0.296828 0.219594 0.067 Uiso 1 1 calc R U . . .
H40C H 0.913572 0.226908 0.232442 0.067 Uiso 1 1 calc R U . . .
C41 C 0.7795(3) 0.16770(18) 0.3097(2) 0.0558(12) Uani 1 1 d . . . . .
H41A H 0.744820 0.150031 0.268844 0.084 Uiso 1 1 calc R U . . .
H41B H 0.836849 0.142470 0.316702 0.084 Uiso 1 1 calc R U . . .
H41C H 0.742085 0.163729 0.351764 0.084 Uiso 1 1 calc R U . . .
C42 C 0.4882(2) 0.38959(15) 0.30286(15) 0.0211(7) Uani 1 1 d . . . . .
C43 C 0.4696(2) 0.34930(15) 0.24341(16) 0.0222(7) Uani 1 1 d . . . . .
C44 C 0.3923(2) 0.36499(16) 0.20153(17) 0.0278(8) Uani 1 1 d . . . . .
H44 H 0.378321 0.338970 0.160882 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3356(2) 0.41738(17) 0.21775(18) 0.0326(8) Uani 1 1 d . . . . .
H45 H 0.283821 0.427606 0.187949 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3539(2) 0.45518(17) 0.27732(18) 0.0313(8) Uani 1 1 d . . . . .
H46 H 0.313639 0.490694 0.288458 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4301(2) 0.44213(16) 0.32118(16) 0.0253(7) Uani 1 1 d . . . . .
C48 C 0.4452(2) 0.48107(18) 0.38910(19) 0.0370(9) Uani 1 1 d . . . . .
H48 H 0.508945 0.470886 0.407535 0.044 Uiso 1 1 calc R U . . .
C49 C 0.3773(3) 0.4572(2) 0.4440(2) 0.0613(12) Uani 1 1 d . . . . .
H49A H 0.387182 0.482343 0.487695 0.092 Uiso 1 1 calc R U . . .
H49B H 0.313947 0.464116 0.426106 0.092 Uiso 1 1 calc R U . . .
H49C H 0.387338 0.409798 0.453212 0.092 Uiso 1 1 calc R U . . .
C50 C 0.4383(3) 0.5562(2) 0.3795(2) 0.0594(12) Uani 1 1 d . . . . .
H50A H 0.448695 0.578194 0.425107 0.089 Uiso 1 1 calc R U . . .
H50B H 0.485022 0.571065 0.346639 0.089 Uiso 1 1 calc R U . . .
H50C H 0.376697 0.567727 0.360662 0.089 Uiso 1 1 calc R U . . .
C51 C 0.5277(2) 0.28874(15) 0.22699(16) 0.0258(7) Uani 1 1 d . . . . .
H51 H 0.588566 0.294255 0.252370 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4832(2) 0.22551(16) 0.2551(2) 0.0372(9) Uani 1 1 d . . . . .
H52A H 0.521752 0.187109 0.243953 0.056 Uiso 1 1 calc R U . . .
H52B H 0.477676 0.229003 0.306280 0.056 Uiso 1 1 calc R U . . .
H52C H 0.421751 0.219906 0.233088 0.056 Uiso 1 1 calc R U . . .
C53 C 0.5468(3) 0.28101(18) 0.14895(18) 0.0395(9) Uani 1 1 d . . . . .
H53A H 0.575291 0.321770 0.131487 0.059 Uiso 1 1 calc R U . . .
H53B H 0.588850 0.243497 0.142359 0.059 Uiso 1 1 calc R U . . .
H53C H 0.488711 0.272794 0.122807 0.059 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
Si1 N4 1.710(2) . ?
Si1 N3 1.710(2) . ?
Si1 Cl1 2.0522(11) . ?
Si1 S3 2.1417(11) . ?
S1 C1 1.655(3) . ?
S2 C2 1.746(3) . ?
S2 B1 1.793(4) . ?
S3 C3 1.747(3) . ?
Cl2 B1 1.737(4) . ?
Cl3 B1 1.743(4) . ?
N1 C1 1.373(4) . ?
N1 C2 1.397(4) . ?
N1 C16 1.448(4) . ?
N2 C1 1.373(4) . ?
N2 C3 1.401(3) . ?
N2 C4 1.445(4) . ?
N3 C42 1.438(4) . ?
N3 C28 1.416(4) . ?
N4 C30 1.443(4) . ?
N4 C29 1.414(4) . ?
C2 C3 1.341(4) . ?
C4 C9 1.395(4) . ?
C4 C5 1.399(4) . ?
C5 C6 1.395(4) . ?
C5 C13 1.516(4) . ?
C6 C7 1.376(5) . ?
C7 C8 1.371(5) . ?
C8 C9 1.394(4) . ?
C9 C10 1.513(4) . ?
C10 C11 1.517(5) . ?
C10 C12 1.503(5) . ?
C13 C14 1.530(5) . ?
C13 C15 1.523(5) . ?
C16 C21 1.392(4) . ?
C16 C17 1.397(4) . ?
C17 C18 1.392(4) . ?
C17 C25 1.517(5) . ?
C18 C19 1.367(5) . ?
C19 C20 1.386(5) . ?
C20 C21 1.394(4) . ?
C21 C22 1.515(4) . ?
C22 C24 1.529(5) . ?
C22 C23 1.528(5) . ?
C25 C27 1.522(5) . ?
C25 C26 1.522(5) . ?
C28 C29 1.328(4) . ?
C30 C31 1.405(4) . ?
C30 C35 1.409(4) . ?
C31 C32 1.383(4) . ?
C31 C39 1.517(4) . ?
C32 C33 1.380(5) . ?
C33 C34 1.374(5) . ?
C34 C35 1.393(4) . ?
C35 C36 1.509(4) . ?
C36 C38 1.531(4) . ?
C36 C37 1.531(5) . ?
C39 C40 1.527(5) . ?
C39 C41 1.528(5) . ?
C42 C43 1.410(4) . ?
C42 C47 1.402(4) . ?
C43 C44 1.393(4) . ?
C43 C51 1.518(4) . ?
C44 C45 1.376(5) . ?
C45 C46 1.383(5) . ?
C46 C47 1.389(4) . ?
C47 C48 1.520(5) . ?
C48 C50 1.527(5) . ?
C48 C49 1.529(5) . ?
C51 C52 1.529(4) . ?
C51 C53 1.523(4) . ?

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
N4 Si1 N3 92.86(12) . . ?
N4 Si1 Cl1 112.22(9) . . ?
N3 Si1 Cl1 116.28(9) . . ?
N4 Si1 S3 117.11(9) . . ?
N3 Si1 S3 111.26(9) . . ?
Cl1 Si1 S3 107.03(5) . . ?
C2 S2 B1 102.92(16) . . ?
C3 S3 Si1 108.44(10) . . ?
Cl2 B1 Cl3 119.7(2) . . ?
Cl2 B1 S2 124.2(2) . . ?
Cl3 B1 S2 116.1(2) . . ?
C1 N1 C2 110.3(2) . . ?
C1 N1 C16 122.2(2) . . ?
C2 N1 C16 126.4(2) . . ?
C1 N2 C3 110.3(2) . . ?
C1 N2 C4 122.7(2) . . ?
C3 N2 C4 126.3(2) . . ?
C42 N3 C28 119.9(2) . . ?
C42 N3 Si1 129.10(19) . . ?
C28 N3 Si1 109.45(19) . . ?
C30 N4 C29 119.2(2) . . ?
C30 N4 Si1 131.3(2) . . ?
C29 N4 Si1 109.35(19) . . ?
N1 C1 N2 104.8(2) . . ?
N1 C1 S1 127.6(2) . . ?
N2 C1 S1 127.7(2) . . ?
C3 C2 N1 107.6(2) . . ?
C3 C2 S2 131.9(2) . . ?
N1 C2 S2 120.6(2) . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 S3 131.1(2) . . ?
N2 C3 S3 121.5(2) . . ?
C9 C4 C5 123.6(3) . . ?
C9 C4 N2 118.7(3) . . ?
C5 C4 N2 117.6(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C13 120.3(3) . . ?
C4 C5 C13 122.8(3) . . ?
C7 C6 C5 120.7(3) . . ?
C6 C7 C8 121.2(3) . . ?
C7 C8 C9 121.0(3) . . ?
C4 C9 C8 116.7(3) . . ?
C4 C9 C10 122.7(3) . . ?
C8 C9 C10 120.6(3) . . ?
C9 C10 C11 111.7(3) . . ?
C9 C10 C12 111.3(3) . . ?
C11 C10 C12 110.2(3) . . ?
C5 C13 C14 110.5(3) . . ?
C5 C13 C15 112.6(3) . . ?
C14 C13 C15 111.2(3) . . ?
C21 C16 C17 123.9(3) . . ?
C21 C16 N1 118.8(3) . . ?
C17 C16 N1 117.3(3) . . ?
C18 C17 C16 116.2(3) . . ?
C18 C17 C25 121.0(3) . . ?
C16 C17 C25 122.8(3) . . ?
C17 C18 C19 122.0(3) . . ?
C18 C19 C20 120.1(3) . . ?
C21 C20 C19 120.9(3) . . ?
C16 C21 C20 116.8(3) . . ?
C16 C21 C22 122.6(3) . . ?
C20 C21 C22 120.6(3) . . ?
C21 C22 C24 111.3(3) . . ?
C21 C22 C23 110.9(3) . . ?
C24 C22 C23 111.6(3) . . ?
C17 C25 C27 112.5(3) . . ?
C17 C25 C26 111.6(3) . . ?
C27 C25 C26 111.3(3) . . ?
C29 C28 N3 113.8(3) . . ?
C28 C29 N4 114.1(3) . . ?
C31 C30 C35 121.6(3) . . ?
C31 C30 N4 118.9(3) . . ?
C35 C30 N4 119.4(3) . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 C39 120.1(3) . . ?
C30 C31 C39 121.9(3) . . ?
C33 C32 C31 121.3(3) . . ?
C34 C33 C32 120.1(3) . . ?
C33 C34 C35 121.5(3) . . ?
C34 C35 C30 117.4(3) . . ?
C34 C35 C36 120.4(3) . . ?
C30 C35 C36 122.1(3) . . ?
C35 C36 C38 110.1(3) . . ?
C35 C36 C37 111.9(3) . . ?
C38 C36 C37 110.7(3) . . ?
C31 C39 C40 111.7(3) . . ?
C31 C39 C41 111.1(3) . . ?
C40 C39 C41 110.9(3) . . ?
C43 C42 C47 122.0(3) . . ?
C43 C42 N3 118.9(3) . . ?
C47 C42 N3 119.1(3) . . ?
C42 C43 C44 117.4(3) . . ?
C42 C43 C51 122.1(3) . . ?
C44 C43 C51 120.4(3) . . ?
C45 C44 C43 121.4(3) . . ?
C44 C45 C46 120.2(3) . . ?
C47 C46 C45 121.2(3) . . ?
C46 C47 C42 117.8(3) . . ?
C46 C47 C48 120.3(3) . . ?
C42 C47 C48 121.7(3) . . ?
C47 C48 C50 113.7(3) . . ?
C47 C48 C49 109.6(3) . . ?
C50 C48 C49 110.6(3) . . ?
C52 C51 C43 110.8(3) . . ?
C52 C51 C53 110.1(3) . . ?
C43 C51 C53 113.5(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
C2 S2 B1 Cl2 12.9(3) . . . . ?
C2 S2 B1 Cl3 -167.2(2) . . . . ?
N4 Si1 N3 C42 -160.2(3) . . . . ?
Cl1 Si1 N3 C42 83.2(3) . . . . ?
S3 Si1 N3 C42 -39.6(3) . . . . ?
N4 Si1 N3 C28 5.4(2) . . . . ?
Cl1 Si1 N3 C28 -111.16(19) . . . . ?
S3 Si1 N3 C28 125.98(18) . . . . ?
N3 Si1 N4 C30 170.7(3) . . . . ?
Cl1 Si1 N4 C30 -69.3(3) . . . . ?
S3 Si1 N4 C30 55.0(3) . . . . ?
N3 Si1 N4 C29 -5.7(2) . . . . ?
Cl1 Si1 N4 C29 114.21(18) . . . . ?
S3 Si1 N4 C29 -121.42(18) . . . . ?
C2 N1 C1 N2 -0.8(3) . . . . ?
C16 N1 C1 N2 167.7(2) . . . . ?
C2 N1 C1 S1 178.6(2) . . . . ?
C16 N1 C1 S1 -12.8(4) . . . . ?
C3 N2 C1 N1 -0.2(3) . . . . ?
C4 N2 C1 N1 170.3(2) . . . . ?
C3 N2 C1 S1 -179.7(2) . . . . ?
C4 N2 C1 S1 -9.2(4) . . . . ?
C1 N1 C2 C3 1.6(3) . . . . ?
C16 N1 C2 C3 -166.3(3) . . . . ?
C1 N1 C2 S2 -177.2(2) . . . . ?
C16 N1 C2 S2 14.9(4) . . . . ?
B1 S2 C2 C3 -81.5(3) . . . . ?
B1 S2 C2 N1 96.9(2) . . . . ?
N1 C2 C3 N2 -1.6(3) . . . . ?
S2 C2 C3 N2 176.9(2) . . . . ?
N1 C2 C3 S3 -176.1(2) . . . . ?
S2 C2 C3 S3 2.4(5) . . . . ?
C1 N2 C3 C2 1.2(3) . . . . ?
C4 N2 C3 C2 -168.9(3) . . . . ?
C1 N2 C3 S3 176.3(2) . . . . ?
C4 N2 C3 S3 6.2(4) . . . . ?
Si1 S3 C3 C2 -63.2(3) . . . . ?
Si1 S3 C3 N2 123.0(2) . . . . ?
C1 N2 C4 C9 83.9(3) . . . . ?
C3 N2 C4 C9 -107.2(3) . . . . ?
C1 N2 C4 C5 -92.9(3) . . . . ?
C3 N2 C4 C5 76.1(4) . . . . ?
C9 C4 C5 C6 1.6(5) . . . . ?
N2 C4 C5 C6 178.2(3) . . . . ?
C9 C4 C5 C13 -175.7(3) . . . . ?
N2 C4 C5 C13 0.9(4) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C13 C5 C6 C7 177.0(3) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C5 C4 C9 C8 -2.0(5) . . . . ?
N2 C4 C9 C8 -178.5(3) . . . . ?
C5 C4 C9 C10 178.2(3) . . . . ?
N2 C4 C9 C10 1.6(4) . . . . ?
C7 C8 C9 C4 1.2(5) . . . . ?
C7 C8 C9 C10 -179.0(3) . . . . ?
C4 C9 C10 C11 -125.5(3) . . . . ?
C8 C9 C10 C11 54.6(4) . . . . ?
C4 C9 C10 C12 110.8(4) . . . . ?
C8 C9 C10 C12 -69.0(4) . . . . ?
C6 C5 C13 C14 -75.1(4) . . . . ?
C4 C5 C13 C14 102.2(3) . . . . ?
C6 C5 C13 C15 50.0(4) . . . . ?
C4 C5 C13 C15 -132.7(3) . . . . ?
C1 N1 C16 C21 91.9(3) . . . . ?
C2 N1 C16 C21 -101.5(3) . . . . ?
C1 N1 C16 C17 -85.7(3) . . . . ?
C2 N1 C16 C17 80.9(4) . . . . ?
C21 C16 C17 C18 -1.7(5) . . . . ?
N1 C16 C17 C18 175.8(3) . . . . ?
C21 C16 C17 C25 179.6(3) . . . . ?
N1 C16 C17 C25 -3.0(4) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C25 C17 C18 C19 179.3(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C17 C16 C21 C20 1.5(5) . . . . ?
N1 C16 C21 C20 -175.9(3) . . . . ?
C17 C16 C21 C22 -178.3(3) . . . . ?
N1 C16 C21 C22 4.3(4) . . . . ?
C19 C20 C21 C16 -0.2(5) . . . . ?
C19 C20 C21 C22 179.6(3) . . . . ?
C16 C21 C22 C24 124.2(3) . . . . ?
C20 C21 C22 C24 -55.6(4) . . . . ?
C16 C21 C22 C23 -111.0(3) . . . . ?
C20 C21 C22 C23 69.2(4) . . . . ?
C18 C17 C25 C27 52.6(4) . . . . ?
C16 C17 C25 C27 -128.7(3) . . . . ?
C18 C17 C25 C26 -73.4(4) . . . . ?
C16 C17 C25 C26 105.3(3) . . . . ?
C42 N3 C28 C29 163.5(3) . . . . ?
Si1 N3 C28 C29 -3.7(3) . . . . ?
N3 C28 C29 N4 -0.7(4) . . . . ?
C30 N4 C29 C28 -172.2(3) . . . . ?
Si1 N4 C29 C28 4.7(3) . . . . ?
C29 N4 C30 C31 89.0(3) . . . . ?
Si1 N4 C30 C31 -87.2(3) . . . . ?
C29 N4 C30 C35 -88.9(3) . . . . ?
Si1 N4 C30 C35 95.0(3) . . . . ?
C35 C30 C31 C32 -0.8(4) . . . . ?
N4 C30 C31 C32 -178.6(3) . . . . ?
C35 C30 C31 C39 178.8(3) . . . . ?
N4 C30 C31 C39 1.0(4) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C39 C31 C32 C33 -179.4(3) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C34 C35 C30 0.0(5) . . . . ?
C33 C34 C35 C36 177.9(3) . . . . ?
C31 C30 C35 C34 0.7(4) . . . . ?
N4 C30 C35 C34 178.5(3) . . . . ?
C31 C30 C35 C36 -177.1(3) . . . . ?
N4 C30 C35 C36 0.6(4) . . . . ?
C34 C35 C36 C38 -66.1(4) . . . . ?
C30 C35 C36 C38 111.7(3) . . . . ?
C34 C35 C36 C37 57.4(4) . . . . ?
C30 C35 C36 C37 -124.8(3) . . . . ?
C32 C31 C39 C40 -56.6(4) . . . . ?
C30 C31 C39 C40 123.8(3) . . . . ?
C32 C31 C39 C41 67.7(4) . . . . ?
C30 C31 C39 C41 -111.9(3) . . . . ?
C28 N3 C42 C43 -80.8(3) . . . . ?
Si1 N3 C42 C43 83.5(3) . . . . ?
C28 N3 C42 C47 99.0(3) . . . . ?
Si1 N3 C42 C47 -96.7(3) . . . . ?
C47 C42 C43 C44 2.1(4) . . . . ?
N3 C42 C43 C44 -178.1(3) . . . . ?
C47 C42 C43 C51 -174.6(3) . . . . ?
N3 C42 C43 C51 5.2(4) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C51 C43 C44 C45 176.2(3) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C44 C45 C46 C47 1.2(5) . . . . ?
C45 C46 C47 C42 0.4(5) . . . . ?
C45 C46 C47 C48 -175.7(3) . . . . ?
C43 C42 C47 C46 -2.0(4) . . . . ?
N3 C42 C47 C46 178.2(3) . . . . ?
C43 C42 C47 C48 173.9(3) . . . . ?
N3 C42 C47 C48 -5.9(4) . . . . ?
C46 C47 C48 C50 -49.8(4) . . . . ?
C42 C47 C48 C50 134.4(3) . . . . ?
C46 C47 C48 C49 74.6(4) . . . . ?
C42 C47 C48 C49 -101.3(4) . . . . ?
C42 C43 C51 C52 96.0(3) . . . . ?
C44 C43 C51 C52 -80.6(4) . . . . ?
C42 C43 C51 C53 -139.4(3) . . . . ?
C44 C43 C51 C53 44.0(4) . . . . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_j1_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2327747'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;The University of Georgia
United States of America
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H70 B2 I6 N4 S3 Si'
_chemical_formula_weight         1670.42

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'
I I -0.4742 1.8119 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.2064(9)
_cell_length_b                   27.535(2)
_cell_length_c                   20.4784(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.136(2)
_cell_angle_gamma                90
_cell_volume                     6317.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9078
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.91

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             3224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.104
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            187491
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14489
_reflns_number_gt                10190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+159.7453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14489
_refine_ls_number_parameters     629
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2014
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.3206(2) 0.33615(9) 0.32720(12) 0.0209(5) Uani 1 1 d . . . . .
S1 S 0.4961(2) 0.51917(9) 0.14533(12) 0.0259(5) Uani 1 1 d . . . . .
S2 S 0.2082(2) 0.38533(9) 0.27312(12) 0.0245(5) Uani 1 1 d . . . . .
S3 S 0.4958(2) 0.35930(9) 0.30192(12) 0.0246(5) Uani 1 1 d . . . . .
B1 B 0.4698(9) 0.5830(4) 0.1801(6) 0.025(2) Uani 1 1 d . . . . .
B2 B 0.3852(12) 0.2623(4) 0.4808(5) 0.030(3) Uani 1 1 d . . . . .
I1 I 0.47906(6) 0.58556(2) 0.28791(3) 0.03085(17) Uani 1 1 d . . . . .
I2 I 0.29669(6) 0.61334(2) 0.14036(3) 0.03111(17) Uani 1 1 d . . . . .
I3 I 0.62030(7) 0.62425(3) 0.13679(4) 0.03640(18) Uani 1 1 d . . . . .
I4 I 0.40388(7) 0.18173(3) 0.49118(3) 0.03449(18) Uani 1 1 d . . . . .
I5 I 0.56408(6) 0.29315(3) 0.45556(3) 0.03313(17) Uani 1 1 d . . . . .
I6 I 0.31953(7) 0.29286(3) 0.57532(3) 0.03893(19) Uani 1 1 d . . . . .
N1 N 0.3245(7) 0.4636(3) 0.2112(4) 0.0193(15) Uani 1 1 d . . . . .
N2 N 0.5107(7) 0.4418(3) 0.2256(4) 0.0208(16) Uani 1 1 d . . . . .
N3 N 0.2720(7) 0.3258(3) 0.4031(4) 0.0219(16) Uani 1 1 d . . . . .
N4 N 0.3205(7) 0.2720(3) 0.3094(4) 0.0227(16) Uani 1 1 d . . . . .
C1 C 0.4399(9) 0.4760(3) 0.1987(4) 0.0233(19) Uani 1 1 d . . . . .
C2 C 0.3275(8) 0.4205(3) 0.2467(4) 0.0193(17) Uani 1 1 d . . . . .
C3 C 0.4443(8) 0.4084(3) 0.2559(5) 0.0231(19) Uani 1 1 d . . . . .
C4 C 0.6350(9) 0.4329(3) 0.2126(5) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.7220(9) 0.4493(3) 0.2558(5) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.8413(9) 0.4369(4) 0.2400(5) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.905143 0.447879 0.267361 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8660(10) 0.4095(4) 0.1861(6) 0.037(3) Uani 1 1 d . . . . .
H7 H 0.946575 0.401640 0.177043 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7775(11) 0.3932(4) 0.1452(6) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.796894 0.373766 0.108525 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6579(9) 0.4048(4) 0.1567(4) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.5583(11) 0.3853(4) 0.1106(5) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.480195 0.396799 0.127584 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5718(12) 0.4062(5) 0.0425(6) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.572554 0.441787 0.044919 0.067 Uiso 1 1 calc R U . . .
H11B H 0.646799 0.394823 0.024063 0.067 Uiso 1 1 calc R U . . .
H11C H 0.504722 0.395627 0.014561 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5564(13) 0.3296(5) 0.1106(7) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.547584 0.317786 0.155373 0.073 Uiso 1 1 calc R U . . .
H12B H 0.489146 0.318088 0.083433 0.073 Uiso 1 1 calc R U . . .
H12C H 0.631222 0.317283 0.092935 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6990(9) 0.4789(4) 0.3151(5) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.611369 0.485675 0.315737 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7639(9) 0.5282(4) 0.3134(6) 0.034(2) Uani 1 1 d . . . . .
H14A H 0.746607 0.546507 0.353188 0.052 Uiso 1 1 calc R U . . .
H14B H 0.850165 0.522790 0.310954 0.052 Uiso 1 1 calc R U . . .
H14C H 0.736341 0.546687 0.275131 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7315(11) 0.4504(4) 0.3779(5) 0.037(3) Uani 1 1 d . . . . .
H15A H 0.715482 0.470620 0.416168 0.056 Uiso 1 1 calc R U . . .
H15B H 0.683239 0.420755 0.379758 0.056 Uiso 1 1 calc R U . . .
H15C H 0.816288 0.441743 0.377796 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2131(9) 0.4865(4) 0.1876(5) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.1462(8) 0.5129(4) 0.2333(5) 0.0241(19) Uani 1 1 d . . . . .
C18 C 0.0370(9) 0.5334(4) 0.2091(5) 0.035(2) Uani 1 1 d . . . . .
H18 H -0.011502 0.551917 0.237303 0.042 Uiso 1 1 calc R U . . .
C19 C 0.0013(11) 0.5263(5) 0.1448(6) 0.043(3) Uani 1 1 d . . . . .
H19 H -0.071420 0.540162 0.129099 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0709(10) 0.4993(4) 0.1031(6) 0.039(3) Uani 1 1 d . . . . .
H20 H 0.043752 0.494609 0.059282 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1783(10) 0.4788(4) 0.1228(5) 0.031(2) Uani 1 1 d . . . . .
C22 C 0.2514(10) 0.4503(4) 0.0749(5) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.334864 0.448664 0.092934 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2565(16) 0.4747(7) 0.0081(7) 0.073(5) Uani 1 1 d . . . . .
H23A H 0.304783 0.454967 -0.021080 0.109 Uiso 1 1 calc R U . . .
H23B H 0.175495 0.477941 -0.010269 0.109 Uiso 1 1 calc R U . . .
H23C H 0.292513 0.507021 0.012892 0.109 Uiso 1 1 calc R U . . .
C24 C 0.2072(19) 0.3988(6) 0.0666(10) 0.088(6) Uani 1 1 d . . . . .
H24A H 0.203849 0.383022 0.109489 0.131 Uiso 1 1 calc R U . . .
H24B H 0.127271 0.399084 0.046326 0.131 Uiso 1 1 calc R U . . .
H24C H 0.261803 0.380750 0.038757 0.131 Uiso 1 1 calc R U . . .
C25 C 0.1818(9) 0.5243(4) 0.3036(5) 0.029(2) Uani 1 1 d . . . . .
H25 H 0.268449 0.516314 0.309357 0.034 Uiso 1 1 calc R U . . .
C26 C 0.1656(12) 0.5771(5) 0.3209(7) 0.048(3) Uani 1 1 d . . . . .
H26A H 0.209586 0.597362 0.290255 0.071 Uiso 1 1 calc R U . . .
H26B H 0.080629 0.585409 0.318363 0.071 Uiso 1 1 calc R U . . .
H26C H 0.196176 0.582857 0.365428 0.071 Uiso 1 1 calc R U . . .
C27 C 0.1124(10) 0.4931(4) 0.3521(5) 0.034(2) Uani 1 1 d . . . . .
H27A H 0.122318 0.458648 0.341225 0.051 Uiso 1 1 calc R U . . .
H27B H 0.143108 0.499041 0.396477 0.051 Uiso 1 1 calc R U . . .
H27C H 0.027561 0.501593 0.349411 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2846(9) 0.2747(3) 0.4230(4) 0.0214(18) Uani 1 1 d D . . . .
H28 H 0.215(9) 0.264(6) 0.449(7) 0.08(5) Uiso 1 1 d D . . . .
C29 C 0.3041(8) 0.2473(3) 0.3637(5) 0.0234(19) Uani 1 1 d D . . . .
H29 H 0.306(11) 0.2126(9) 0.367(6) 0.045 Uiso 1 1 d D U . . .
C30 C 0.3395(9) 0.2486(4) 0.2468(5) 0.026(2) Uani 1 1 d . . . . .
C31 C 0.4472(10) 0.2275(4) 0.2341(5) 0.031(2) Uani 1 1 d . . . . .
C32 C 0.4600(12) 0.2068(5) 0.1717(6) 0.047(3) Uani 1 1 d . . . . .
H32 H 0.533522 0.192290 0.160219 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3651(15) 0.2077(5) 0.1271(7) 0.058(4) Uani 1 1 d . . . . .
H33 H 0.375204 0.194317 0.084827 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2582(13) 0.2274(5) 0.1425(6) 0.047(3) Uani 1 1 d . . . . .
H34 H 0.194316 0.226263 0.111302 0.056 Uiso 1 1 calc R U . . .
C35 C 0.2398(10) 0.2493(4) 0.2033(5) 0.032(2) Uani 1 1 d . . . . .
C36 C 0.1198(10) 0.2668(4) 0.2222(6) 0.036(3) Uani 1 1 d . . . . .
H36 H 0.131386 0.290408 0.258915 0.043 Uiso 1 1 calc R U . . .
C37 C 0.0419(11) 0.2255(4) 0.2469(7) 0.046(3) Uani 1 1 d . . . . .
H37A H -0.036215 0.238381 0.258836 0.069 Uiso 1 1 calc R U . . .
H37B H 0.031557 0.201108 0.212450 0.069 Uiso 1 1 calc R U . . .
H37C H 0.080479 0.210589 0.285286 0.069 Uiso 1 1 calc R U . . .
C38 C 0.0529(13) 0.2938(4) 0.1660(7) 0.053(4) Uani 1 1 d . . . . .
H38A H -0.025295 0.304522 0.181041 0.079 Uiso 1 1 calc R U . . .
H38B H 0.099611 0.322099 0.152760 0.079 Uiso 1 1 calc R U . . .
H38C H 0.042094 0.271835 0.128707 0.079 Uiso 1 1 calc R U . . .
C39 C 0.5484(10) 0.2223(5) 0.2839(6) 0.040(3) Uani 1 1 d . . . . .
H39 H 0.528363 0.242669 0.322605 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6682(12) 0.2389(5) 0.2601(8) 0.055(4) Uani 1 1 d . . . . .
H40A H 0.662315 0.272710 0.245377 0.082 Uiso 1 1 calc R U . . .
H40B H 0.727573 0.236478 0.295672 0.082 Uiso 1 1 calc R U . . .
H40C H 0.692407 0.218329 0.223587 0.082 Uiso 1 1 calc R U . . .
C41 C 0.5563(13) 0.1696(5) 0.3070(8) 0.056(4) Uani 1 1 d . . . . .
H41A H 0.478223 0.159051 0.322421 0.084 Uiso 1 1 calc R U . . .
H41B H 0.580316 0.148835 0.270630 0.084 Uiso 1 1 calc R U . . .
H41C H 0.615482 0.166984 0.342714 0.084 Uiso 1 1 calc R U . . .
C42 C 0.1967(9) 0.3589(3) 0.4393(5) 0.027(2) Uani 1 1 d . . . . .
C43 C 0.0733(8) 0.3499(4) 0.4402(5) 0.025(2) Uani 1 1 d . . . . .
C44 C 0.0038(10) 0.3798(4) 0.4785(5) 0.036(2) Uani 1 1 d . . . . .
H44 H -0.078961 0.372922 0.481761 0.043 Uiso 1 1 calc R U . . .
C45 C 0.0498(12) 0.4191(5) 0.5119(6) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.000219 0.439099 0.537687 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1691(10) 0.4286(4) 0.5070(5) 0.035(2) Uani 1 1 d . . . . .
H46 H 0.200419 0.456392 0.528750 0.042 Uiso 1 1 calc R U . . .
C47 C 0.2473(10) 0.3996(4) 0.4719(5) 0.032(2) Uani 1 1 d . . . . .
C48 C 0.3785(10) 0.4121(4) 0.4671(5) 0.030(2) Uani 1 1 d . . . . .
H48 H 0.419876 0.383708 0.447116 0.036 Uiso 1 1 calc R U . . .
C49 C 0.3918(9) 0.4557(4) 0.4214(5) 0.032(2) Uani 1 1 d . . . . .
H49A H 0.476531 0.463962 0.417983 0.048 Uiso 1 1 calc R U . . .
H49B H 0.359256 0.447425 0.378037 0.048 Uiso 1 1 calc R U . . .
H49C H 0.348329 0.483476 0.438923 0.048 Uiso 1 1 calc R U . . .
C50 C 0.4394(12) 0.4229(5) 0.5324(6) 0.045(3) Uani 1 1 d . . . . .
H50A H 0.523608 0.430569 0.525535 0.068 Uiso 1 1 calc R U . . .
H50B H 0.400277 0.450629 0.552942 0.068 Uiso 1 1 calc R U . . .
H50C H 0.433663 0.394403 0.560898 0.068 Uiso 1 1 calc R U . . .
C51 C 0.0130(9) 0.3097(4) 0.4005(5) 0.029(2) Uani 1 1 d . . . . .
H51 H 0.075062 0.293605 0.373576 0.035 Uiso 1 1 calc R U . . .
C52 C -0.0828(11) 0.3311(5) 0.3538(6) 0.044(3) Uani 1 1 d . . . . .
H52A H -0.120654 0.304814 0.328611 0.067 Uiso 1 1 calc R U . . .
H52B H -0.143226 0.348057 0.379097 0.067 Uiso 1 1 calc R U . . .
H52C H -0.045329 0.354019 0.323822 0.067 Uiso 1 1 calc R U . . .
C53 C -0.0445(12) 0.2705(5) 0.4440(7) 0.049(3) Uani 1 1 d . . . . .
H53A H -0.081948 0.245618 0.416221 0.073 Uiso 1 1 calc R U . . .
H53B H 0.017153 0.255566 0.471961 0.073 Uiso 1 1 calc R U . . .
H53C H -0.105085 0.285628 0.471220 0.073 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
Si1 N3 1.682(8) . ?
Si1 N4 1.803(8) . ?
Si1 S2 2.143(3) . ?
Si1 S3 2.138(3) . ?
S1 C1 1.741(10) . ?
S1 B1 1.921(12) . ?
S2 C2 1.745(9) . ?
S3 C3 1.740(10) . ?
B1 I1 2.210(11) . ?
B1 I3 2.231(11) . ?
B1 I2 2.250(11) . ?
B2 C28 1.654(14) . ?
B2 I4 2.237(12) . ?
B2 I6 2.248(11) . ?
B2 I5 2.247(13) . ?
N1 C1 1.366(12) . ?
N1 C2 1.392(11) . ?
N1 C16 1.472(12) . ?
N2 C3 1.343(12) . ?
N2 C1 1.343(12) . ?
N2 C4 1.444(12) . ?
N3 C42 1.455(13) . ?
N3 C28 1.472(12) . ?
N4 C29 1.320(12) . ?
N4 C30 1.455(12) . ?
C2 C3 1.360(13) . ?
C4 C5 1.378(14) . ?
C4 C9 1.411(13) . ?
C5 C6 1.423(14) . ?
C5 C13 1.489(14) . ?
C6 C7 1.371(15) . ?
C7 C8 1.361(17) . ?
C8 C9 1.402(15) . ?
C9 C10 1.545(14) . ?
C10 C11 1.519(16) . ?
C10 C12 1.535(16) . ?
C13 C14 1.542(15) . ?
C13 C15 1.544(16) . ?
C16 C21 1.394(14) . ?
C16 C17 1.411(14) . ?
C17 C18 1.428(14) . ?
C17 C25 1.518(13) . ?
C18 C19 1.381(16) . ?
C19 C20 1.386(18) . ?
C20 C21 1.382(15) . ?
C21 C22 1.509(16) . ?
C22 C23 1.525(16) . ?
C22 C24 1.513(18) . ?
C25 C26 1.510(16) . ?
C25 C27 1.536(15) . ?
C28 H28 1.00(2) . ?
C28 C29 1.449(13) . ?
C29 H29 0.96(2) . ?
C30 C31 1.368(15) . ?
C30 C35 1.415(14) . ?
C31 C32 1.409(15) . ?
C31 C39 1.518(16) . ?
C32 C33 1.39(2) . ?
C33 C34 1.36(2) . ?
C34 C35 1.404(16) . ?
C35 C36 1.487(17) . ?
C36 C38 1.550(15) . ?
C36 C37 1.526(15) . ?
C39 C41 1.528(18) . ?
C39 C40 1.509(17) . ?
C42 C47 1.418(14) . ?
C42 C43 1.406(14) . ?
C43 C44 1.388(15) . ?
C43 C51 1.523(14) . ?
C44 C45 1.375(17) . ?
C45 C46 1.367(17) . ?
C46 C47 1.394(16) . ?
C47 C48 1.514(15) . ?
C48 C50 1.519(14) . ?
C48 C49 1.532(15) . ?
C51 C53 1.547(15) . ?
C51 C52 1.541(16) . ?

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
N3 Si1 N4 91.3(4) . . ?
N3 Si1 S2 112.8(3) . . ?
N4 Si1 S2 121.1(3) . . ?
N3 Si1 S3 126.2(3) . . ?
N4 Si1 S3 103.9(3) . . ?
S2 Si1 S3 102.70(14) . . ?
C1 S1 B1 109.4(5) . . ?
C2 S2 Si1 93.7(3) . . ?
C3 S3 Si1 93.8(3) . . ?
S1 B1 I1 113.2(5) . . ?
S1 B1 I3 101.3(5) . . ?
I1 B1 I3 111.1(5) . . ?
S1 B1 I2 110.1(5) . . ?
I1 B1 I2 111.9(5) . . ?
I3 B1 I2 108.7(5) . . ?
C28 B2 I4 109.5(6) . . ?
C28 B2 I6 108.0(7) . . ?
I4 B2 I6 108.7(5) . . ?
C28 B2 I5 110.9(7) . . ?
I4 B2 I5 108.3(5) . . ?
I6 B2 I5 111.4(5) . . ?
C1 N1 C2 107.3(7) . . ?
C1 N1 C16 129.1(8) . . ?
C2 N1 C16 123.3(8) . . ?
C3 N2 C1 110.0(8) . . ?
C3 N2 C4 121.0(8) . . ?
C1 N2 C4 127.5(8) . . ?
C42 N3 C28 120.7(7) . . ?
C42 N3 Si1 124.5(6) . . ?
C28 N3 Si1 112.7(6) . . ?
C29 N4 C30 122.6(8) . . ?
C29 N4 Si1 109.6(7) . . ?
C30 N4 Si1 127.8(6) . . ?
N1 C1 N2 107.6(8) . . ?
N1 C1 S1 130.1(8) . . ?
N2 C1 S1 121.2(7) . . ?
C3 C2 N1 107.1(8) . . ?
C3 C2 S2 124.2(7) . . ?
N1 C2 S2 128.6(7) . . ?
N2 C3 C2 108.0(8) . . ?
N2 C3 S3 127.0(7) . . ?
C2 C3 S3 125.0(7) . . ?
C5 C4 C9 124.2(9) . . ?
C5 C4 N2 120.0(9) . . ?
C9 C4 N2 115.7(8) . . ?
C4 C5 C6 115.5(9) . . ?
C4 C5 C13 124.7(9) . . ?
C6 C5 C13 119.7(9) . . ?
C7 C6 C5 121.4(10) . . ?
C8 C7 C6 121.4(10) . . ?
C7 C8 C9 120.5(10) . . ?
C8 C9 C4 116.9(9) . . ?
C8 C9 C10 119.9(9) . . ?
C4 C9 C10 123.1(9) . . ?
C11 C10 C12 112.4(9) . . ?
C11 C10 C9 110.3(10) . . ?
C12 C10 C9 110.9(9) . . ?
C5 C13 C14 111.9(9) . . ?
C5 C13 C15 111.2(9) . . ?
C14 C13 C15 111.2(9) . . ?
C21 C16 C17 124.7(9) . . ?
C21 C16 N1 117.7(9) . . ?
C17 C16 N1 117.5(8) . . ?
C16 C17 C18 115.8(9) . . ?
C16 C17 C25 126.9(9) . . ?
C18 C17 C25 117.1(9) . . ?
C19 C18 C17 120.4(11) . . ?
C18 C19 C20 120.5(11) . . ?
C21 C20 C19 122.5(11) . . ?
C16 C21 C20 116.1(11) . . ?
C16 C21 C22 123.6(10) . . ?
C20 C21 C22 120.2(10) . . ?
C23 C22 C21 112.6(10) . . ?
C23 C22 C24 109.4(13) . . ?
C21 C22 C24 112.3(11) . . ?
C26 C25 C27 108.8(9) . . ?
C26 C25 C17 113.0(9) . . ?
C27 C25 C17 111.8(9) . . ?
H28 C28 C29 115(9) . . ?
H28 C28 N3 110(9) . . ?
C29 C28 N3 106.4(7) . . ?
H28 C28 B2 95(9) . . ?
C29 C28 B2 112.3(8) . . ?
N3 C28 B2 117.1(8) . . ?
H29 C29 N4 124(8) . . ?
H29 C29 C28 118(8) . . ?
N4 C29 C28 117.6(8) . . ?
C31 C30 C35 125.1(10) . . ?
C31 C30 N4 120.0(9) . . ?
C35 C30 N4 114.9(9) . . ?
C30 C31 C32 116.7(10) . . ?
C30 C31 C39 124.3(9) . . ?
C32 C31 C39 118.9(11) . . ?
C33 C32 C31 119.9(12) . . ?
C34 C33 C32 121.5(12) . . ?
C33 C34 C35 121.6(12) . . ?
C30 C35 C34 115.1(11) . . ?
C30 C35 C36 123.2(9) . . ?
C34 C35 C36 121.3(10) . . ?
C35 C36 C38 112.9(11) . . ?
C35 C36 C37 111.7(9) . . ?
C38 C36 C37 109.4(10) . . ?
C41 C39 C40 110.0(10) . . ?
C41 C39 C31 109.7(10) . . ?
C40 C39 C31 114.3(11) . . ?
C47 C42 C43 121.2(10) . . ?
C47 C42 N3 120.3(9) . . ?
C43 C42 N3 118.5(8) . . ?
C44 C43 C42 117.7(10) . . ?
C44 C43 C51 119.0(9) . . ?
C42 C43 C51 123.2(9) . . ?
C45 C44 C43 122.6(11) . . ?
C46 C45 C44 118.1(11) . . ?
C45 C46 C47 123.7(11) . . ?
C42 C47 C46 116.4(10) . . ?
C42 C47 C48 121.8(10) . . ?
C46 C47 C48 121.7(9) . . ?
C47 C48 C50 114.0(9) . . ?
C47 C48 C49 108.9(9) . . ?
C50 C48 C49 109.7(9) . . ?
C43 C51 C53 112.6(9) . . ?
C43 C51 C52 110.5(9) . . ?
C53 C51 C52 109.3(9) . . ?

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
N4 Si1 N3 C42 -148.9(8) . . . . ?
S2 Si1 N3 C42 -24.2(8) . . . . ?
S3 Si1 N3 C42 102.8(7) . . . . ?
N4 Si1 N3 C28 15.2(6) . . . . ?
S2 Si1 N3 C28 139.8(5) . . . . ?
S3 Si1 N3 C28 -93.1(6) . . . . ?
N3 Si1 N4 C29 -10.4(7) . . . . ?
S2 Si1 N4 C29 -128.2(6) . . . . ?
S3 Si1 N4 C29 117.4(6) . . . . ?
N3 Si1 N4 C30 171.8(8) . . . . ?
S2 Si1 N4 C30 54.1(9) . . . . ?
S3 Si1 N4 C30 -60.3(8) . . . . ?
C2 N1 C1 N2 0.0(10) . . . . ?
C16 N1 C1 N2 -174.1(8) . . . . ?
C2 N1 C1 S1 167.5(7) . . . . ?
C16 N1 C1 S1 -6.6(14) . . . . ?
C3 N2 C1 N1 -1.1(10) . . . . ?
C4 N2 C1 N1 164.3(8) . . . . ?
C3 N2 C1 S1 -169.9(7) . . . . ?
C4 N2 C1 S1 -4.5(13) . . . . ?
B1 S1 C1 N1 73.3(9) . . . . ?
B1 S1 C1 N2 -120.7(8) . . . . ?
C1 N1 C2 C3 1.1(10) . . . . ?
C16 N1 C2 C3 175.7(8) . . . . ?
C1 N1 C2 S2 -176.4(7) . . . . ?
C16 N1 C2 S2 -1.8(13) . . . . ?
Si1 S2 C2 C3 8.1(9) . . . . ?
Si1 S2 C2 N1 -174.7(8) . . . . ?
C1 N2 C3 C2 1.9(11) . . . . ?
C4 N2 C3 C2 -164.7(8) . . . . ?
C1 N2 C3 S3 -175.7(7) . . . . ?
C4 N2 C3 S3 17.7(13) . . . . ?
N1 C2 C3 N2 -1.8(10) . . . . ?
S2 C2 C3 N2 175.8(7) . . . . ?
N1 C2 C3 S3 175.9(7) . . . . ?
S2 C2 C3 S3 -6.5(13) . . . . ?
Si1 S3 C3 N2 177.5(8) . . . . ?
Si1 S3 C3 C2 0.3(9) . . . . ?
C3 N2 C4 C5 -94.8(11) . . . . ?
C1 N2 C4 C5 101.2(11) . . . . ?
C3 N2 C4 C9 81.6(11) . . . . ?
C1 N2 C4 C9 -82.4(12) . . . . ?
C9 C4 C5 C6 1.3(14) . . . . ?
N2 C4 C5 C6 177.4(9) . . . . ?
C9 C4 C5 C13 -179.7(10) . . . . ?
N2 C4 C5 C13 -3.6(15) . . . . ?
C4 C5 C6 C7 -1.4(15) . . . . ?
C13 C5 C6 C7 179.5(10) . . . . ?
C5 C6 C7 C8 0.4(17) . . . . ?
C6 C7 C8 C9 1.0(18) . . . . ?
C7 C8 C9 C4 -1.1(16) . . . . ?
C7 C8 C9 C10 -179.0(10) . . . . ?
C5 C4 C9 C8 0.0(15) . . . . ?
N2 C4 C9 C8 -176.3(9) . . . . ?
C5 C4 C9 C10 177.8(9) . . . . ?
N2 C4 C9 C10 1.5(14) . . . . ?
C8 C9 C10 C11 -64.2(13) . . . . ?
C4 C9 C10 C11 118.1(11) . . . . ?
C8 C9 C10 C12 61.0(13) . . . . ?
C4 C9 C10 C12 -116.7(11) . . . . ?
C4 C5 C13 C14 -120.8(10) . . . . ?
C6 C5 C13 C14 58.2(13) . . . . ?
C4 C5 C13 C15 114.2(11) . . . . ?
C6 C5 C13 C15 -66.8(12) . . . . ?
C1 N1 C16 C21 74.3(12) . . . . ?
C2 N1 C16 C21 -99.0(11) . . . . ?
C1 N1 C16 C17 -108.6(11) . . . . ?
C2 N1 C16 C17 78.1(11) . . . . ?
C21 C16 C17 C18 -1.3(15) . . . . ?
N1 C16 C17 C18 -178.1(9) . . . . ?
C21 C16 C17 C25 -177.3(10) . . . . ?
N1 C16 C17 C25 5.8(14) . . . . ?
C16 C17 C18 C19 0.8(15) . . . . ?
C25 C17 C18 C19 177.3(10) . . . . ?
C17 C18 C19 C20 0.2(18) . . . . ?
C18 C19 C20 C21 -0.9(19) . . . . ?
C17 C16 C21 C20 0.7(15) . . . . ?
N1 C16 C21 C20 177.5(9) . . . . ?
C17 C16 C21 C22 -179.9(9) . . . . ?
N1 C16 C21 C22 -3.1(14) . . . . ?
C19 C20 C21 C16 0.5(17) . . . . ?
C19 C20 C21 C22 -179.0(11) . . . . ?
C16 C21 C22 C23 -136.7(12) . . . . ?
C20 C21 C22 C23 42.7(16) . . . . ?
C16 C21 C22 C24 99.4(15) . . . . ?
C20 C21 C22 C24 -81.3(15) . . . . ?
C16 C17 C25 C26 131.3(11) . . . . ?
C18 C17 C25 C26 -44.7(13) . . . . ?
C16 C17 C25 C27 -105.6(11) . . . . ?
C18 C17 C25 C27 78.4(12) . . . . ?
C42 N3 C28 H28 23(10) . . . . ?
Si1 N3 C28 H28 -142(10) . . . . ?
C42 N3 C28 C29 149.0(8) . . . . ?
Si1 N3 C28 C29 -15.7(9) . . . . ?
C42 N3 C28 B2 -84.4(11) . . . . ?
Si1 N3 C28 B2 110.8(8) . . . . ?
I4 B2 C28 H28 72(9) . . . . ?
I6 B2 C28 H28 -46(9) . . . . ?
I5 B2 C28 H28 -169(9) . . . . ?
I4 B2 C28 C29 -48.4(10) . . . . ?
I6 B2 C28 C29 -166.7(7) . . . . ?
I5 B2 C28 C29 71.0(9) . . . . ?
I4 B2 C28 N3 -171.9(7) . . . . ?
I6 B2 C28 N3 69.8(10) . . . . ?
I5 B2 C28 N3 -52.5(10) . . . . ?
C30 N4 C29 H29 2(10) . . . . ?
Si1 N4 C29 H29 -176(10) . . . . ?
C30 N4 C29 C28 -179.3(8) . . . . ?
Si1 N4 C29 C28 2.8(10) . . . . ?
H28 C28 C29 H29 -51(14) . . . . ?
N3 C28 C29 H29 -174(9) . . . . ?
B2 C28 C29 H29 57(9) . . . . ?
H28 C28 C29 N4 130(11) . . . . ?
N3 C28 C29 N4 7.8(11) . . . . ?
B2 C28 C29 N4 -121.6(9) . . . . ?
C29 N4 C30 C31 -74.9(12) . . . . ?
Si1 N4 C30 C31 102.5(10) . . . . ?
C29 N4 C30 C35 104.4(11) . . . . ?
Si1 N4 C30 C35 -78.2(10) . . . . ?
C35 C30 C31 C32 2.6(16) . . . . ?
N4 C30 C31 C32 -178.1(9) . . . . ?
C35 C30 C31 C39 -173.0(10) . . . . ?
N4 C30 C31 C39 6.2(15) . . . . ?
C30 C31 C32 C33 -1.1(18) . . . . ?
C39 C31 C32 C33 174.8(12) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C31 C30 C35 C34 -1.7(16) . . . . ?
N4 C30 C35 C34 179.1(9) . . . . ?
C31 C30 C35 C36 171.8(10) . . . . ?
N4 C30 C35 C36 -7.4(14) . . . . ?
C33 C34 C35 C30 -0.9(18) . . . . ?
C33 C34 C35 C36 -174.5(12) . . . . ?
C30 C35 C36 C38 144.2(10) . . . . ?
C34 C35 C36 C38 -42.7(14) . . . . ?
C30 C35 C36 C37 -92.0(13) . . . . ?
C34 C35 C36 C37 81.1(14) . . . . ?
C30 C31 C39 C41 104.8(12) . . . . ?
C32 C31 C39 C41 -70.7(14) . . . . ?
C30 C31 C39 C40 -131.1(12) . . . . ?
C32 C31 C39 C40 53.3(15) . . . . ?
C28 N3 C42 C47 116.7(10) . . . . ?
Si1 N3 C42 C47 -80.4(11) . . . . ?
C28 N3 C42 C43 -64.3(11) . . . . ?
Si1 N3 C42 C43 98.6(10) . . . . ?
C47 C42 C43 C44 -5.2(14) . . . . ?
N3 C42 C43 C44 175.8(9) . . . . ?
C47 C42 C43 C51 173.7(9) . . . . ?
N3 C42 C43 C51 -5.3(14) . . . . ?
C42 C43 C44 C45 3.9(16) . . . . ?
C51 C43 C44 C45 -175.0(11) . . . . ?
C43 C44 C45 C46 -0.2(19) . . . . ?
C44 C45 C46 C47 -2.4(19) . . . . ?
C43 C42 C47 C46 2.9(14) . . . . ?
N3 C42 C47 C46 -178.2(9) . . . . ?
C43 C42 C47 C48 -175.1(9) . . . . ?
N3 C42 C47 C48 3.8(14) . . . . ?
C45 C46 C47 C42 1.0(17) . . . . ?
C45 C46 C47 C48 179.0(11) . . . . ?
C42 C47 C48 C50 -132.5(11) . . . . ?
C46 C47 C48 C50 49.6(14) . . . . ?
C42 C47 C48 C49 104.7(11) . . . . ?
C46 C47 C48 C49 -73.2(12) . . . . ?
C44 C43 C51 C53 -64.9(13) . . . . ?
C42 C43 C51 C53 116.2(11) . . . . ?
C44 C43 C51 C52 57.7(13) . . . . ?
C42 C43 C51 C52 -121.2(11) . . . . ?

_refine_diff_density_max         2.384
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.262

