# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_fang_tz_tt_tx_tips
_audit_block_doi                 10.5517/ccdc.csd.cc28cb44
_database_code_depnum_ccdc_archive 'CCDC 2096255'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Laboratory in the Department of Chemistry at Texas A and M University
United States of America
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2019-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 N2 S4 Si2'
_chemical_formula_sum            'C30 H46 N2 S4 Si2'
_chemical_formula_weight         619.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6771(5)
_cell_length_b                   14.8337(5)
_cell_length_c                   18.7114(6)
_cell_angle_alpha                98.6320(10)
_cell_angle_beta                 98.0600(10)
_cell_angle_gamma                113.1450(10)
_cell_volume                     3367.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    110
_cell_measurement_theta_max      68.327
_cell_measurement_theta_min      4.441
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1342 before and 0.0897 after correction. The Ratio of minimum to maximum transmission is 0.5902. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            95406
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.350
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_temperature      110
_diffrn_detector                 'Bruker PHOTON 2 area detector'
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Charge-integrating Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon 2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9997
_reflns_number_total             12320
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         12320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+3.2244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13A(H13A), C16A(H16A), C19A(H19A), C22A(H22A), C25A(H25A), C28A(H28A),
 C7B(H7B), C10B(H10B), C13B(H13B), C7C(H7C), C10C(H10C), C13C(H13C)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C8A(H8A), C11A(H11A), C2B(H2B), C5B(H5B), C3C(H3C),
 C5C(H5C)
2.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C17A(H17A,H17B,H17C), C18A(H18A,
 H18B,H18C), C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C23A(H23A,H23B,H23C),
 C24A(H24A,H24B,H24C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C29A(H29A,
 H29B,H29C), C30A(H30A,H30B,H30C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC),
 C11B(H11B,H11C,H11D), C12B(H12A,H12B,H12C), C14B(H14D,H14E,H14F), C15B(H15D,
 H15E,H15F), C8C(H8CA,H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C11C(H11E,H11F,H11G),
 C12C(H12D,H12E,H12F), C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.64426(5) 0.50478(4) 0.73006(3) 0.02924(15) Uani 1 1 d . . . . .
S2A S 0.39709(5) 0.23015(4) 0.57753(3) 0.02648(15) Uani 1 1 d . . . . .
S3A S 0.58976(5) 0.26349(4) 0.42201(3) 0.02583(15) Uani 1 1 d . . . . .
S4A S 0.33641(5) -0.00458(4) 0.26548(3) 0.02755(15) Uani 1 1 d . . . . .
Si1A Si 0.67818(5) 0.61838(5) 0.89664(3) 0.02221(15) Uani 1 1 d . . . . .
Si2A Si 0.30873(5) -0.11942(4) 0.10001(3) 0.02037(15) Uani 1 1 d . . . . .
N1A N 0.51113(17) 0.43190(16) 0.81185(12) 0.0291(5) Uani 1 1 d . . . . .
N2A N 0.47409(17) 0.06678(16) 0.18635(12) 0.0295(5) Uani 1 1 d . . . . .
C1A C 0.59989(19) 0.51133(18) 0.81265(13) 0.0248(5) Uani 1 1 d . . . . .
C2A C 0.53776(19) 0.38850(17) 0.69326(13) 0.0237(5) Uani 1 1 d . . . . .
C3A C 0.4768(2) 0.36332(19) 0.74555(14) 0.0289(5) Uani 1 1 d . . . . .
H3A H 0.413844 0.301424 0.736195 0.035 Uiso 1 1 calc R . . . .
C4A C 0.5218(2) 0.33236(17) 0.61882(13) 0.0238(5) Uani 1 1 d . . . . .
C5A C 0.5947(2) 0.35091(17) 0.57253(13) 0.0239(5) Uani 1 1 d . . . . .
H5A H 0.666637 0.402920 0.585405 0.029 Uiso 1 1 calc R . . . .
C6A C 0.54639(19) 0.28093(17) 0.50289(13) 0.0220(5) Uani 1 1 d . . . . .
C7A C 0.46415(19) 0.16192(17) 0.38044(13) 0.0231(5) Uani 1 1 d . . . . .
C8A C 0.3916(2) 0.14289(17) 0.42702(13) 0.0229(5) Uani 1 1 d . . . . .
H8A H 0.319497 0.091178 0.414093 0.027 Uiso 1 1 calc R . . . .
C9A C 0.44050(19) 0.21167(17) 0.49676(13) 0.0215(5) Uani 1 1 d . . . . .
C10A C 0.44723(19) 0.10818(17) 0.30483(13) 0.0232(5) Uani 1 1 d . . . . .
C11A C 0.5103(2) 0.13305(19) 0.25379(14) 0.0290(5) Uani 1 1 d . . . . .
H11A H 0.575728 0.193069 0.264644 0.035 Uiso 1 1 calc R . . . .
C12A C 0.38209(19) -0.01028(17) 0.18335(13) 0.0234(5) Uani 1 1 d . . . . .
C13A C 0.5759(2) 0.6267(2) 0.95195(16) 0.0374(6) Uani 1 1 d . . . . .
H13A H 0.533864 0.556858 0.957870 0.045 Uiso 1 1 calc R . . . .
C14A C 0.6301(3) 0.6915(3) 1.03080(19) 0.0612(10) Uani 1 1 d . . . . .
H14A H 0.682930 0.669475 1.054137 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.574314 0.684264 1.059938 0.092 Uiso 1 1 calc GR . . . .
H14C H 0.667588 0.762240 1.028642 0.092 Uiso 1 1 calc GR . . . .
C15A C 0.4919(3) 0.6576(3) 0.9137(2) 0.0595(9) Uani 1 1 d . . . . .
H15A H 0.529083 0.724324 0.903678 0.089 Uiso 1 1 calc GR . . . .
H15B H 0.441736 0.659652 0.945856 0.089 Uiso 1 1 calc GR . . . .
H15C H 0.450747 0.608608 0.866874 0.089 Uiso 1 1 calc GR . . . .
C16A C 0.7565(2) 0.73334(19) 0.86188(15) 0.0327(6) Uani 1 1 d . . . . .
H16A H 0.800237 0.713501 0.829377 0.039 Uiso 1 1 calc R . . . .
C17A C 0.6868(2) 0.7704(2) 0.81441(15) 0.0356(6) Uani 1 1 d . . . . .
H17A H 0.632860 0.713934 0.775269 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.733376 0.822236 0.791989 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.649171 0.798827 0.845461 0.053 Uiso 1 1 calc GR . . . .
C18A C 0.8386(2) 0.8189(2) 0.92539(17) 0.0436(7) Uani 1 1 d . . . . .
H18A H 0.799544 0.843176 0.957801 0.065 Uiso 1 1 calc GR . . . .
H18B H 0.884300 0.874061 0.905181 0.065 Uiso 1 1 calc GR . . . .
H18C H 0.884683 0.794227 0.953901 0.065 Uiso 1 1 calc GR . . . .
C19A C 0.7748(2) 0.5793(2) 0.95133(15) 0.0344(6) Uani 1 1 d . . . . .
H19A H 0.819904 0.636566 0.994653 0.041 Uiso 1 1 calc R . . . .
C20A C 0.8537(2) 0.5599(2) 0.90664(17) 0.0423(7) Uani 1 1 d . . . . .
H20A H 0.812182 0.504073 0.863546 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.904422 0.542751 0.938030 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.894789 0.620625 0.889910 0.063 Uiso 1 1 calc GR . . . .
C21A C 0.7120(3) 0.4883(2) 0.98239(18) 0.0473(8) Uani 1 1 d . . . . .
H21A H 0.668678 0.505900 1.014721 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.763797 0.469335 1.010880 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.663602 0.431623 0.941385 0.071 Uiso 1 1 calc GR . . . .
C22A C 0.3639(2) -0.07331(19) 0.01943(14) 0.0295(5) Uani 1 1 d . . . . .
H22A H 0.445049 -0.042083 0.036498 0.035 Uiso 1 1 calc R . . . .
C23A C 0.3346(2) 0.0106(2) -0.00172(17) 0.0397(7) Uani 1 1 d . . . . .
H23A H 0.255846 -0.016565 -0.021156 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.373155 0.036762 -0.039696 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.356189 0.065041 0.042196 0.060 Uiso 1 1 calc GR . . . .
C24A C 0.3373(3) -0.1572(2) -0.04876(16) 0.0430(7) Uani 1 1 d . . . . .
H24A H 0.359508 -0.208321 -0.034254 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.376669 -0.128863 -0.085783 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.258742 -0.188101 -0.069880 0.064 Uiso 1 1 calc GR . . . .
C25A C 0.3439(2) -0.22561(19) 0.11839(15) 0.0313(6) Uani 1 1 d . . . . .
H25A H 0.308037 -0.281725 0.073202 0.038 Uiso 1 1 calc R . . . .
C26A C 0.4668(2) -0.1935(2) 0.1295(2) 0.0488(8) Uani 1 1 d . . . . .
H26A H 0.490923 -0.173151 0.085230 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.483542 -0.249970 0.138049 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.504780 -0.136708 0.172477 0.073 Uiso 1 1 calc GR . . . .
C27A C 0.3028(2) -0.2671(2) 0.18368(16) 0.0366(6) Uani 1 1 d . . . . .
H27A H 0.334656 -0.213221 0.228753 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.324206 -0.321544 0.190448 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.223206 -0.293087 0.173736 0.055 Uiso 1 1 calc GR . . . .
C28A C 0.1570(2) -0.16121(19) 0.09311(14) 0.0309(5) Uani 1 1 d . . . . .
H28A H 0.141903 -0.183033 0.139970 0.037 Uiso 1 1 calc R . . . .
C29A C 0.1175(2) -0.0784(2) 0.08873(17) 0.0385(6) Uani 1 1 d . . . . .
H29A H 0.163882 -0.018923 0.128226 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.042017 -0.102732 0.094682 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.121370 -0.060728 0.040489 0.058 Uiso 1 1 calc GR . . . .
C30A C 0.0903(2) -0.2536(2) 0.03020(16) 0.0415(7) Uani 1 1 d . . . . .
H30A H 0.101234 -0.235784 -0.017345 0.062 Uiso 1 1 calc GR . . . .
H30B H 0.012892 -0.277381 0.031323 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.113868 -0.306955 0.036210 0.062 Uiso 1 1 calc GR . . . .
S1B S 0.82062(4) 0.28932(4) 0.65517(3) 0.02412(14) Uani 1 1 d . . . . .
S2B S 0.35679(4) -0.03684(4) 0.53794(3) 0.02061(14) Uani 1 1 d . . . . .
Si1B Si 1.06176(5) 0.46813(5) 0.70345(4) 0.02228(15) Uani 1 1 d . . . . .
N1B N 0.96607(16) 0.30246(15) 0.58011(12) 0.0273(5) Uani 1 1 d . . . . .
C1B C 0.95227(18) 0.34789(17) 0.64153(13) 0.0214(5) Uani 1 1 d . . . . .
C2B C 0.87263(19) 0.22079(18) 0.54246(14) 0.0279(5) Uani 1 1 d . . . . .
H2B H 0.869493 0.180303 0.496994 0.033 Uiso 1 1 calc R . . . .
C3B C 0.78385(18) 0.20054(16) 0.57383(13) 0.0198(5) Uani 1 1 d . . . . .
C4B C 0.67438(17) 0.12140(16) 0.54673(13) 0.0187(4) Uani 1 1 d . . . . .
C5B C 0.58519(17) 0.10397(16) 0.57836(13) 0.0188(4) Uani 1 1 d . . . . .
H5B H 0.586388 0.141642 0.624520 0.023 Uiso 1 1 calc R . . . .
C6B C 0.49133(17) 0.02187(16) 0.53231(12) 0.0167(4) Uani 1 1 d . . . . .
C7B C 1.0370(2) 0.5764(2) 0.67461(16) 0.0395(7) Uani 1 1 d . . . . .
H7B H 1.096442 0.640432 0.705978 0.047 Uiso 1 1 calc R . . . .
C8B C 1.0440(4) 0.5771(3) 0.59407(19) 0.0645(11) Uani 1 1 d . . . . .
H8BA H 1.114899 0.580242 0.587227 0.097 Uiso 1 1 calc GR . . . .
H8BB H 1.035786 0.635920 0.581482 0.097 Uiso 1 1 calc GR . . . .
H8BC H 0.985777 0.515606 0.561727 0.097 Uiso 1 1 calc GR . . . .
C9B C 0.9284(3) 0.5750(2) 0.6879(2) 0.0515(8) Uani 1 1 d . . . . .
H9BA H 0.868166 0.513170 0.657616 0.077 Uiso 1 1 calc GR . . . .
H9BB H 0.920516 0.633486 0.674220 0.077 Uiso 1 1 calc GR . . . .
H9BC H 0.926950 0.577639 0.740379 0.077 Uiso 1 1 calc GR . . . .
C10B C 1.0431(2) 0.4678(2) 0.80140(15) 0.0347(6) Uani 1 1 d . . . . .
H10B H 0.965522 0.455621 0.799994 0.042 Uiso 1 1 calc R . . . .
C11B C 1.1127(3) 0.5701(2) 0.85435(16) 0.0454(7) Uani 1 1 d . . . . .
H11B H 1.189839 0.583150 0.861120 0.068 Uiso 1 1 calc GR . . . .
H11C H 1.091756 0.569960 0.902319 0.068 Uiso 1 1 calc GR . . . .
H11D H 1.101225 0.622903 0.833519 0.068 Uiso 1 1 calc GR . . . .
C12B C 1.0586(3) 0.3830(2) 0.83208(17) 0.0500(8) Uani 1 1 d . . . . .
H12A H 1.012121 0.318257 0.797651 0.075 Uiso 1 1 calc GR . . . .
H12B H 1.038451 0.382469 0.880310 0.075 Uiso 1 1 calc GR . . . .
H12C H 1.135021 0.393987 0.837888 0.075 Uiso 1 1 calc GR . . . .
C13B C 1.1932(2) 0.4723(2) 0.68294(16) 0.0369(6) Uani 1 1 d . . . . .
H13B H 1.183556 0.462836 0.627946 0.044 Uiso 1 1 calc R . . . .
C14B C 1.2894(3) 0.5764(3) 0.7157(2) 0.0634(11) Uani 1 1 d . . . . .
H14D H 1.270791 0.628522 0.699396 0.095 Uiso 1 1 calc GR . . . .
H14E H 1.354296 0.577425 0.698587 0.095 Uiso 1 1 calc GR . . . .
H14F H 1.304237 0.589235 0.769915 0.095 Uiso 1 1 calc GR . . . .
C15B C 1.2204(3) 0.3869(3) 0.7021(2) 0.0598(10) Uani 1 1 d . . . . .
H15D H 1.236347 0.395184 0.755968 0.090 Uiso 1 1 calc GR . . . .
H15E H 1.284160 0.388697 0.683007 0.090 Uiso 1 1 calc GR . . . .
H15F H 1.158095 0.322239 0.679451 0.090 Uiso 1 1 calc GR . . . .
S1C S 0.17544(4) 0.21383(4) 0.34698(3) 0.02349(14) Uani 1 1 d . . . . .
S2C S 0.64129(4) 0.53532(4) 0.45964(3) 0.02119(14) Uani 1 1 d . . . . .
Si1C Si -0.06812(5) 0.03868(5) 0.29848(3) 0.02125(15) Uani 1 1 d . . . . .
N1C N 0.03594(16) 0.19398(15) 0.42796(12) 0.0271(4) Uani 1 1 d . . . . .
C1C C 0.04592(18) 0.15295(17) 0.36334(13) 0.0210(5) Uani 1 1 d . . . . .
C2C C 0.21643(18) 0.29794(16) 0.43121(13) 0.0199(5) Uani 1 1 d . . . . .
C3C C 0.13069(19) 0.27425(18) 0.46607(14) 0.0266(5) Uani 1 1 d . . . . .
H3C H 0.136655 0.311291 0.513780 0.032 Uiso 1 1 calc R . . . .
C4C C 0.32560(17) 0.37760(16) 0.45668(13) 0.0193(5) Uani 1 1 d . . . . .
C5C C 0.41319(17) 0.39414(16) 0.42387(13) 0.0195(4) Uani 1 1 d . . . . .
H5C H 0.410652 0.354982 0.377967 0.023 Uiso 1 1 calc R . . . .
C6C C 0.50772(17) 0.47731(16) 0.46759(12) 0.0178(4) Uani 1 1 d . . . . .
C7C C -0.0530(2) -0.07636(19) 0.31964(15) 0.0319(6) Uani 1 1 d . . . . .
H7C H -0.115603 -0.136752 0.286585 0.038 Uiso 1 1 calc R . . . .
C8C C -0.0592(3) -0.0838(2) 0.39977(17) 0.0468(8) Uani 1 1 d . . . . .
H8CA H 0.000864 -0.025213 0.433691 0.070 Uiso 1 1 calc GR . . . .
H8CB H -0.053659 -0.145388 0.408283 0.070 Uiso 1 1 calc GR . . . .
H8CC H -0.128848 -0.085604 0.408612 0.070 Uiso 1 1 calc GR . . . .
C9C C 0.0524(2) -0.0803(2) 0.30304(18) 0.0416(7) Uani 1 1 d . . . . .
H9CA H 0.051479 -0.082985 0.250294 0.062 Uiso 1 1 calc GR . . . .
H9CB H 0.057449 -0.140361 0.315560 0.062 Uiso 1 1 calc GR . . . .
H9CC H 0.115329 -0.020047 0.332699 0.062 Uiso 1 1 calc GR . . . .
C10C C -0.0510(2) 0.0493(2) 0.20119(14) 0.0296(5) Uani 1 1 d . . . . .
H10C H 0.025055 0.058129 0.199933 0.036 Uiso 1 1 calc R . . . .
C11C C -0.0614(2) 0.1408(2) 0.17854(16) 0.0399(7) Uani 1 1 d . . . . .
H11E H -0.136970 0.132195 0.174009 0.060 Uiso 1 1 calc GR . . . .
H11F H -0.040654 0.146857 0.130838 0.060 Uiso 1 1 calc GR . . . .
H11G H -0.013242 0.201757 0.216285 0.060 Uiso 1 1 calc GR . . . .
C12C C -0.1269(2) -0.0472(2) 0.14342(15) 0.0402(7) Uani 1 1 d . . . . .
H12D H -0.115597 -0.104347 0.156743 0.060 Uiso 1 1 calc GR . . . .
H12E H -0.110751 -0.040373 0.094587 0.060 Uiso 1 1 calc GR . . . .
H12F H -0.202770 -0.058521 0.141979 0.060 Uiso 1 1 calc GR . . . .
C13C C -0.19672(19) 0.0407(2) 0.32256(15) 0.0306(6) Uani 1 1 d . . . . .
H13C H -0.189000 0.041145 0.376574 0.037 Uiso 1 1 calc R . . . .
C14C C -0.2139(3) 0.1345(3) 0.3138(2) 0.0541(9) Uani 1 1 d . . . . .
H14G H -0.146377 0.194689 0.336712 0.081 Uiso 1 1 calc GR . . . .
H14H H -0.272326 0.136596 0.337971 0.081 Uiso 1 1 calc GR . . . .
H14I H -0.234163 0.132397 0.260982 0.081 Uiso 1 1 calc GR . . . .
C15C C -0.2980(2) -0.0548(3) 0.2833(2) 0.0671(12) Uani 1 1 d . . . . .
H15G H -0.311946 -0.057669 0.230000 0.101 Uiso 1 1 calc GR . . . .
H15H H -0.360706 -0.054413 0.302765 0.101 Uiso 1 1 calc GR . . . .
H15I H -0.286285 -0.113757 0.291886 0.101 Uiso 1 1 calc GR . . . .


_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
S1A C1A 1.741(2) . ?
S1A C2A 1.720(2) . ?
S2A C4A 1.747(2) . ?
S2A C9A 1.722(2) . ?
S3A C6A 1.722(2) . ?
S3A C7A 1.751(2) . ?
S4A C10A 1.721(2) . ?
S4A C12A 1.741(2) . ?
Si1A C1A 1.892(3) . ?
Si1A C13A 1.883(3) . ?
Si1A C16A 1.890(3) . ?
Si1A C19A 1.878(3) . ?
Si2A C12A 1.894(2) . ?
Si2A C22A 1.880(2) . ?
Si2A C25A 1.882(3) . ?
Si2A C28A 1.896(3) . ?
N1A C1A 1.314(3) . ?
N1A C3A 1.370(3) . ?
N2A C11A 1.369(3) . ?
N2A C12A 1.313(3) . ?
C2A C3A 1.373(4) . ?
C2A C4A 1.451(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.384(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.423(3) . ?
C6A C9A 1.384(4) . ?
C7A C8A 1.386(4) . ?
C7A C10A 1.454(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.418(3) . ?
C10A C11A 1.371(4) . ?
C11A H11A 0.9500 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.536(4) . ?
C13A C15A 1.525(4) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 1.0000 . ?
C16A C17A 1.524(4) . ?
C16A C18A 1.528(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 1.0000 . ?
C19A C20A 1.541(4) . ?
C19A C21A 1.537(4) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 1.0000 . ?
C22A C23A 1.537(4) . ?
C22A C24A 1.532(4) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.529(4) . ?
C25A C27A 1.528(4) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 1.0000 . ?
C28A C29A 1.532(4) . ?
C28A C30A 1.526(4) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
S1B C1B 1.740(2) . ?
S1B C3B 1.723(2) . ?
S2B C4B 1.749(2) 2_656 ?
S2B C6B 1.726(2) . ?
Si1B C1B 1.887(2) . ?
Si1B C7B 1.903(3) . ?
Si1B C10B 1.886(3) . ?
Si1B C13B 1.870(3) . ?
N1B C1B 1.319(3) . ?
N1B C2B 1.368(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.369(3) . ?
C3B C4B 1.450(3) . ?
C4B C5B 1.380(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.421(3) . ?
C6B C6B 1.380(4) 2_656 ?
C7B H7B 1.0000 . ?
C7B C8B 1.525(4) . ?
C7B C9B 1.533(4) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10B 1.0000 . ?
C10B C11B 1.530(4) . ?
C10B C12B 1.532(4) . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C13B H13B 1.0000 . ?
C13B C14B 1.544(4) . ?
C13B C15B 1.529(5) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
S1C C1C 1.739(2) . ?
S1C C2C 1.722(2) . ?
S2C C4C 1.749(2) 2_666 ?
S2C C6C 1.726(2) . ?
Si1C C1C 1.885(2) . ?
Si1C C7C 1.889(3) . ?
Si1C C10C 1.889(3) . ?
Si1C C13C 1.886(3) . ?
N1C C1C 1.320(3) . ?
N1C C3C 1.371(3) . ?
C2C C3C 1.373(3) . ?
C2C C4C 1.448(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.376(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.418(3) . ?
C6C C6C 1.381(4) 2_666 ?
C7C H7C 1.0000 . ?
C7C C8C 1.531(4) . ?
C7C C9C 1.537(4) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10C 1.0000 . ?
C10C C11C 1.533(4) . ?
C10C C12C 1.532(4) . ?
C11C H11E 0.9800 . ?
C11C H11F 0.9800 . ?
C11C H11G 0.9800 . ?
C12C H12D 0.9800 . ?
C12C H12E 0.9800 . ?
C12C H12F 0.9800 . ?
C13C H13C 1.0000 . ?
C13C C14C 1.528(4) . ?
C13C C15C 1.525(4) . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A S1A C1A 90.70(12) . . ?
C9A S2A C4A 91.28(11) . . ?
C6A S3A C7A 90.99(12) . . ?
C10A S4A C12A 90.55(11) . . ?
C13A Si1A C1A 106.68(12) . . ?
C13A Si1A C16A 116.94(12) . . ?
C16A Si1A C1A 107.26(11) . . ?
C19A Si1A C1A 105.84(11) . . ?
C19A Si1A C13A 109.18(12) . . ?
C19A Si1A C16A 110.29(12) . . ?
C12A Si2A C28A 107.40(11) . . ?
C22A Si2A C12A 106.04(11) . . ?
C22A Si2A C25A 110.18(11) . . ?
C22A Si2A C28A 116.77(11) . . ?
C25A Si2A C12A 107.71(11) . . ?
C25A Si2A C28A 108.35(11) . . ?
C1A N1A C3A 111.2(2) . . ?
C12A N2A C11A 111.5(2) . . ?
S1A C1A Si1A 122.74(14) . . ?
N1A C1A S1A 113.16(18) . . ?
N1A C1A Si1A 123.96(18) . . ?
C3A C2A S1A 108.26(18) . . ?
C3A C2A C4A 129.4(2) . . ?
C4A C2A S1A 122.37(19) . . ?
N1A C3A C2A 116.7(2) . . ?
N1A C3A H3A 121.7 . . ?
C2A C3A H3A 121.7 . . ?
C2A C4A S2A 119.59(19) . . ?
C5A C4A S2A 112.72(18) . . ?
C5A C4A C2A 127.7(2) . . ?
C4A C5A H5A 124.8 . . ?
C4A C5A C6A 110.3(2) . . ?
C6A C5A H5A 124.8 . . ?
C5A C6A S3A 134.1(2) . . ?
C9A C6A S3A 111.24(19) . . ?
C9A C6A C5A 114.6(2) . . ?
C8A C7A S3A 112.78(18) . . ?
C8A C7A C10A 128.0(2) . . ?
C10A C7A S3A 119.26(18) . . ?
C7A C8A H8A 124.9 . . ?
C7A C8A C9A 110.2(2) . . ?
C9A C8A H8A 124.9 . . ?
C6A C9A S2A 111.05(19) . . ?
C6A C9A C8A 114.7(2) . . ?
C8A C9A S2A 134.21(19) . . ?
C7A C10A S4A 122.12(18) . . ?
C11A C10A S4A 108.48(18) . . ?
C11A C10A C7A 129.4(2) . . ?
N2A C11A C10A 116.4(2) . . ?
N2A C11A H11A 121.8 . . ?
C10A C11A H11A 121.8 . . ?
S4A C12A Si2A 123.05(13) . . ?
N2A C12A S4A 113.06(18) . . ?
N2A C12A Si2A 123.85(18) . . ?
Si1A C13A H13A 105.8 . . ?
C14A C13A Si1A 112.5(2) . . ?
C14A C13A H13A 105.8 . . ?
C15A C13A Si1A 114.7(2) . . ?
C15A C13A H13A 105.8 . . ?
C15A C13A C14A 111.3(3) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
Si1A C16A H16A 106.3 . . ?
C17A C16A Si1A 115.23(19) . . ?
C17A C16A H16A 106.3 . . ?
C17A C16A C18A 110.8(2) . . ?
C18A C16A Si1A 111.33(19) . . ?
C18A C16A H16A 106.3 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Si1A C19A H19A 107.2 . . ?
C20A C19A Si1A 112.43(19) . . ?
C20A C19A H19A 107.2 . . ?
C21A C19A Si1A 110.75(19) . . ?
C21A C19A H19A 107.2 . . ?
C21A C19A C20A 111.8(2) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
Si2A C22A H22A 105.7 . . ?
C23A C22A Si2A 113.75(18) . . ?
C23A C22A H22A 105.7 . . ?
C24A C22A Si2A 114.03(18) . . ?
C24A C22A H22A 105.7 . . ?
C24A C22A C23A 111.0(2) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
Si2A C25A H25A 107.4 . . ?
C26A C25A Si2A 110.54(19) . . ?
C26A C25A H25A 107.4 . . ?
C27A C25A Si2A 113.62(18) . . ?
C27A C25A H25A 107.4 . . ?
C27A C25A C26A 110.3(2) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
Si2A C28A H28A 106.2 . . ?
C29A C28A Si2A 114.91(18) . . ?
C29A C28A H28A 106.2 . . ?
C30A C28A Si2A 111.51(18) . . ?
C30A C28A H28A 106.2 . . ?
C30A C28A C29A 111.1(2) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C3B S1B C1B 90.82(11) . . ?
C6B S2B C4B 91.27(10) . 2_656 ?
C1B Si1B C7B 107.12(12) . . ?
C10B Si1B C1B 107.68(11) . . ?
C10B Si1B C7B 108.27(13) . . ?
C13B Si1B C1B 105.49(12) . . ?
C13B Si1B C7B 109.95(14) . . ?
C13B Si1B C10B 117.81(13) . . ?
C1B N1B C2B 111.7(2) . . ?
S1B C1B Si1B 124.41(13) . . ?
N1B C1B S1B 112.59(17) . . ?
N1B C1B Si1B 122.88(17) . . ?
N1B C2B H2B 121.8 . . ?
N1B C2B C3B 116.4(2) . . ?
C3B C2B H2B 121.8 . . ?
C2B C3B S1B 108.42(17) . . ?
C2B C3B C4B 129.1(2) . . ?
C4B C3B S1B 122.43(18) . . ?
C3B C4B S2B 119.31(17) . 2_656 ?
C5B C4B S2B 112.49(17) . 2_656 ?
C5B C4B C3B 128.2(2) . . ?
C4B C5B H5B 124.7 . . ?
C4B C5B C6B 110.6(2) . . ?
C6B C5B H5B 124.7 . . ?
C5B C6B S2B 134.38(17) . . ?
C6B C6B S2B 110.9(2) 2_656 . ?
C6B C6B C5B 114.7(2) 2_656 . ?
Si1B C7B H7B 107.5 . . ?
C8B C7B Si1B 111.0(2) . . ?
C8B C7B H7B 107.5 . . ?
C8B C7B C9B 110.9(3) . . ?
C9B C7B Si1B 112.4(2) . . ?
C9B C7B H7B 107.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si1B C10B H10B 106.1 . . ?
C11B C10B Si1B 112.2(2) . . ?
C11B C10B H10B 106.1 . . ?
C11B C10B C12B 111.1(2) . . ?
C12B C10B Si1B 114.4(2) . . ?
C12B C10B H10B 106.1 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
C10B C11B H11D 109.5 . . ?
H11B C11B H11C 109.5 . . ?
H11B C11B H11D 109.5 . . ?
H11C C11B H11D 109.5 . . ?
C10B C12B H12A 109.5 . . ?
C10B C12B H12B 109.5 . . ?
C10B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
Si1B C13B H13B 105.6 . . ?
C14B C13B Si1B 112.5(2) . . ?
C14B C13B H13B 105.6 . . ?
C15B C13B Si1B 114.6(2) . . ?
C15B C13B H13B 105.6 . . ?
C15B C13B C14B 111.9(3) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C2C S1C C1C 90.88(11) . . ?
C6C S2C C4C 91.15(10) . 2_666 ?
C1C Si1C C7C 107.88(11) . . ?
C1C Si1C C10C 106.93(11) . . ?
C1C Si1C C13C 104.86(11) . . ?
C7C Si1C C10C 110.20(12) . . ?
C13C Si1C C7C 110.02(12) . . ?
C13C Si1C C10C 116.46(11) . . ?
C1C N1C C3C 112.0(2) . . ?
S1C C1C Si1C 124.73(13) . . ?
N1C C1C S1C 112.54(17) . . ?
N1C C1C Si1C 122.71(17) . . ?
C3C C2C S1C 108.59(17) . . ?
C3C C2C C4C 129.1(2) . . ?
C4C C2C S1C 122.33(18) . . ?
N1C C3C C2C 116.0(2) . . ?
N1C C3C H3C 122.0 . . ?
C2C C3C H3C 122.0 . . ?
C2C C4C S2C 119.63(17) . 2_666 ?
C5C C4C S2C 112.38(17) . 2_666 ?
C5C C4C C2C 128.0(2) . . ?
C4C C5C H5C 124.5 . . ?
C4C C5C C6C 111.1(2) . . ?
C6C C5C H5C 124.5 . . ?
C5C C6C S2C 134.61(18) . . ?
C6C C6C S2C 111.0(2) 2_666 . ?
C6C C6C C5C 114.3(2) 2_666 . ?
Si1C C7C H7C 107.4 . . ?
C8C C7C Si1C 111.68(19) . . ?
C8C C7C H7C 107.4 . . ?
C8C C7C C9C 110.4(2) . . ?
C9C C7C Si1C 112.23(19) . . ?
C9C C7C H7C 107.4 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
Si1C C10C H10C 106.4 . . ?
C11C C10C Si1C 114.35(19) . . ?
C11C C10C H10C 106.4 . . ?
C12C C10C Si1C 112.35(19) . . ?
C12C C10C H10C 106.4 . . ?
C12C C10C C11C 110.3(2) . . ?
C10C C11C H11E 109.5 . . ?
C10C C11C H11F 109.5 . . ?
C10C C11C H11G 109.5 . . ?
H11E C11C H11F 109.5 . . ?
H11E C11C H11G 109.5 . . ?
H11F C11C H11G 109.5 . . ?
C10C C12C H12D 109.5 . . ?
C10C C12C H12E 109.5 . . ?
C10C C12C H12F 109.5 . . ?
H12D C12C H12E 109.5 . . ?
H12D C12C H12F 109.5 . . ?
H12E C12C H12F 109.5 . . ?
Si1C C13C H13C 105.7 . . ?
C14C C13C Si1C 115.21(18) . . ?
C14C C13C H13C 105.7 . . ?
C15C C13C Si1C 112.6(2) . . ?
C15C C13C H13C 105.7 . . ?
C15C C13C C14C 111.0(3) . . ?
C13C C14C H14G 109.5 . . ?
C13C C14C H14H 109.5 . . ?
C13C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C13C C15C H15G 109.5 . . ?
C13C C15C H15H 109.5 . . ?
C13C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?

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

data_tz_c16_twin
_database_code_depnum_ccdc_archive 'CCDC 2096256'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Laboratory in the Department of Chemistry at Texas A and M University
United States of America
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H66 N4 S4'
_chemical_formula_sum            'C44 H66 N4 S4'
_chemical_formula_weight         779.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   25.4850(5)
_cell_length_b                   14.7657(3)
_cell_length_c                   5.59660(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.742(2)
_cell_angle_gamma                90
_cell_volume                     2098.81(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8163
_cell_measurement_temperature    140
_cell_measurement_theta_max      77.5140
_cell_measurement_theta_min      3.4170
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.573
_diffrn_reflns_theta_min         1.739
_diffrn_ambient_temperature      140.0
_diffrn_detector                 'Bruker PHOTON 2 area detector'
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Charge-integrating Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    154.69 334.69   1.00    5.00 -25.31   0.00  72.69    --   180
  2  φ   -339.92  20.08   1.00   16.00 -69.12 -98.18 -59.25    --   360
  3  φ    -90.14 165.86   1.00   10.00  48.43 -42.44  31.50    --   256
  4  ω   -109.19 -23.19   1.00   20.00    -- -113.18 114.09-116.76   86
  5  φ     17.73 201.73   1.00   20.00 -22.31-113.18  31.50    --   184
  6  ω    -86.07  22.93   1.00   10.00    --  -42.44  83.74-109.95  109
  7  ω   -109.19 -23.19   1.00   20.00    -- -113.18 114.09 147.24   86
  8  φ    -57.73 134.27   1.00   20.00 -90.81-113.18 -31.50    --   192
  9  ω   -109.19 -23.19   1.00   20.00    -- -113.18 114.09  19.24   86
 10  ω   -109.19 -23.19   1.00   20.00    -- -113.18 114.09 -84.76   86
 11  ω   -123.13   0.87   1.00   10.00    --  -27.44 -59.25 -69.92  124
 12  ω   -109.19 -23.19   1.00   20.00    -- -113.18 114.09  83.24   86
 13  ω   -109.19 -23.19   1.00   20.00    -- -113.18 114.09-148.76   86
 14  ω   -109.19 -23.19   1.00   20.00    -- -113.18 114.09 179.24   86
 15  ω   -120.31 -22.31   1.00   20.00    -- -113.18  83.74  34.05   98
 16  ω    -86.07  22.93   1.00   10.00    --  -42.44  83.74 -29.95  109
 17  ω    225.88 305.88   1.00   14.00    --  -83.18 -59.25  20.08   80
 18  ω    225.88 305.88   1.00   14.00    --  -83.18 -59.25 110.08   80
 19  ω   -120.31 -22.31   1.00   20.00    -- -113.18  83.74 162.05   98
 20  ω    227.62 345.62   1.00   10.00    --  -42.44 -59.25 -99.92  118
 21  ω    225.88 320.88   1.00   12.00    --  -68.18 -59.25 110.08   95
 22  ω    225.88 305.88   1.00   14.00    --  -83.18 -59.25-159.92   80
 23  ω   -109.19 -23.19   1.00   20.00    -- -113.18 114.09  51.24   86
 24  ω   -120.31 -22.31   1.00   20.00    -- -113.18  83.74 -69.95   98
 25  ω    227.62 345.62   1.00   10.00    --  -42.44 -59.25-179.92  118
;
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker Photon 2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0593825000
_diffrn_orient_matrix_UB_12      -0.0203922000
_diffrn_orient_matrix_UB_13      -0.0377891000
_diffrn_orient_matrix_UB_21      -0.0123384000
_diffrn_orient_matrix_UB_22      0.0968095000
_diffrn_orient_matrix_UB_23      0.0812911000
_diffrn_orient_matrix_UB_31      -0.0005585000
_diffrn_orient_matrix_UB_32      0.0330771000
_diffrn_orient_matrix_UB_33      -0.2613245000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5327
_reflns_number_total             7600
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         7600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4932(11)
 0.5068(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.09425(3) 0.68738(5) 0.22088(13) 0.02526(17) Uani 1 1 d . . . . .
S2 S -0.00829(3) 0.63650(5) -0.39148(13) 0.02125(15) Uani 1 1 d . . . . .
N1 N 0.08415(8) 0.45840(16) -0.0803(4) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.13369(9) 0.52468(16) 0.2771(4) 0.0242(5) Uani 1 1 d . . . . .
C1 C 0.10165(10) 0.36405(19) -0.0713(5) 0.0224(6) Uani 1 1 d . . . . .
H1A H 0.070504 0.324125 -0.097912 0.027 Uiso 1 1 calc R . . . .
H1B H 0.118503 0.351093 0.090822 0.027 Uiso 1 1 calc R . . . .
C2 C 0.14026(10) 0.34159(19) -0.2557(5) 0.0230(6) Uani 1 1 d . . . . .
H2A H 0.123840 0.357255 -0.416921 0.028 Uiso 1 1 calc R . . . .
H2B H 0.146656 0.275454 -0.252843 0.028 Uiso 1 1 calc R . . . .
C3 C 0.19319(10) 0.3902(2) -0.2176(5) 0.0251(6) Uani 1 1 d . . . . .
H3A H 0.187338 0.456449 -0.227547 0.030 Uiso 1 1 calc R . . . .
H3B H 0.209523 0.376222 -0.055189 0.030 Uiso 1 1 calc R . . . .
C4 C 0.23035(11) 0.3625(2) -0.4017(5) 0.0280(6) Uani 1 1 d . . . . .
H4A H 0.215422 0.382630 -0.561850 0.034 Uiso 1 1 calc R . . . .
H4B H 0.232426 0.295519 -0.404744 0.034 Uiso 1 1 calc R . . . .
C5 C 0.28585(11) 0.4003(2) -0.3573(5) 0.0284(7) Uani 1 1 d . . . . .
H5A H 0.283568 0.466615 -0.333352 0.034 Uiso 1 1 calc R . . . .
H5B H 0.304899 0.389924 -0.502048 0.034 Uiso 1 1 calc R . . . .
C6 C 0.31775(10) 0.3590(2) -0.1411(5) 0.0269(6) Uani 1 1 d . . . . .
H6A H 0.319600 0.292542 -0.162934 0.032 Uiso 1 1 calc R . . . .
H6B H 0.299318 0.370662 0.004800 0.032 Uiso 1 1 calc R . . . .
C7 C 0.37369(10) 0.3969(2) -0.1043(5) 0.0266(7) Uani 1 1 d . . . . .
H7A H 0.391764 0.386291 -0.251739 0.032 Uiso 1 1 calc R . . . .
H7B H 0.371715 0.463156 -0.079834 0.032 Uiso 1 1 calc R . . . .
C8 C 0.40641(10) 0.3551(2) 0.1078(5) 0.0270(7) Uani 1 1 d . . . . .
H8A H 0.388313 0.365318 0.255313 0.032 Uiso 1 1 calc R . . . .
H8B H 0.408770 0.288918 0.082863 0.032 Uiso 1 1 calc R . . . .
C9 C 0.46174(11) 0.3941(2) 0.1428(5) 0.0274(7) Uani 1 1 d . . . . .
H9A H 0.459212 0.460410 0.166220 0.033 Uiso 1 1 calc R . . . .
H9B H 0.479713 0.383758 -0.004977 0.033 Uiso 1 1 calc R . . . .
C10 C 0.49525(10) 0.3538(2) 0.3550(5) 0.0282(7) Uani 1 1 d . . . . .
H10A H 0.497838 0.287479 0.331860 0.034 Uiso 1 1 calc R . . . .
H10B H 0.477405 0.364269 0.503040 0.034 Uiso 1 1 calc R . . . .
C11 C 0.55069(10) 0.3934(2) 0.3878(5) 0.0272(7) Uani 1 1 d . . . . .
H11A H 0.548022 0.459683 0.410606 0.033 Uiso 1 1 calc R . . . .
H11B H 0.568440 0.382959 0.239385 0.033 Uiso 1 1 calc R . . . .
C12 C 0.58467(11) 0.3535(2) 0.5995(5) 0.0277(7) Uani 1 1 d . . . . .
H12A H 0.567316 0.364667 0.748624 0.033 Uiso 1 1 calc R . . . .
H12B H 0.587198 0.287146 0.577972 0.033 Uiso 1 1 calc R . . . .
C13 C 0.64007(11) 0.3934(2) 0.6267(5) 0.0278(7) Uani 1 1 d . . . . .
H13A H 0.657065 0.383073 0.476303 0.033 Uiso 1 1 calc R . . . .
H13B H 0.637382 0.459714 0.649716 0.033 Uiso 1 1 calc R . . . .
C14 C 0.67506(11) 0.3539(2) 0.8351(5) 0.0281(7) Uani 1 1 d . . . . .
H14A H 0.658747 0.365976 0.986417 0.034 Uiso 1 1 calc R . . . .
H14B H 0.676998 0.287372 0.814982 0.034 Uiso 1 1 calc R . . . .
C15 C 0.73066(11) 0.3924(2) 0.8549(6) 0.0320(7) Uani 1 1 d . . . . .
H15A H 0.746645 0.381920 0.701976 0.038 Uiso 1 1 calc R . . . .
H15B H 0.728830 0.458694 0.880000 0.038 Uiso 1 1 calc R . . . .
C16 C 0.76585(12) 0.3507(2) 1.0586(6) 0.0341(8) Uani 1 1 d . . . . .
H16A H 0.767327 0.284980 1.036634 0.051 Uiso 1 1 calc GR . . . .
H16B H 0.751489 0.364307 1.211771 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.801386 0.376097 1.058727 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.01584(10) 0.46518(19) -0.4518(5) 0.0199(6) Uani 1 1 d . . . . .
C18 C 0.04729(9) 0.49547(18) -0.2468(5) 0.0182(5) Uani 1 1 d . . . . .
C19 C 0.09943(10) 0.5258(2) 0.0771(5) 0.0201(6) Uani 1 1 d . . . . .
C20 C 0.13405(11) 0.6053(2) 0.3726(5) 0.0255(6) Uani 1 1 d . . . . .
C21 C 0.07353(10) 0.60609(19) 0.0138(5) 0.0205(6) Uani 1 1 d . . . . .
C22 C 0.03957(10) 0.58695(18) -0.1928(5) 0.0196(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C20 1.754(3) . ?
S1 C21 1.721(3) . ?
S2 C17 1.741(3) 3_564 ?
S2 C22 1.742(3) . ?
N1 C1 1.462(3) . ?
N1 C18 1.380(3) . ?
N1 C19 1.365(4) . ?
N2 C19 1.362(3) . ?
N2 C20 1.305(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.529(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.530(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.523(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C17 1.389(5) 3_564 ?
C17 C18 1.417(4) . ?
C18 C22 1.402(4) . ?
C19 C21 1.388(4) . ?
C21 C22 1.415(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
C21 S1 C20 88.69(13) . . ?
C17 S2 C22 90.09(13) 3_564 . ?
C18 N1 C1 126.1(2) . . ?
C19 N1 C1 127.1(2) . . ?
C19 N1 C18 106.8(2) . . ?
C20 N2 C19 107.9(2) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.4(2) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C1 C2 C3 114.6(2) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.9(2) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C3 C4 C5 114.5(2) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C4 C5 C6 114.1(3) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 112.9(2) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.6(3) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.9(2) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.9(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.4(2) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C10 C11 C12 113.9(2) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.9(3) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 114.0(3) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.2(3) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 113.0(3) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C17 S2 114.0(3) 3_564 3_564 ?
C17 C17 C18 110.7(3) 3_564 . ?
C18 C17 S2 135.4(2) . 3_564 ?
N1 C18 C17 136.8(3) . . ?
N1 C18 C22 109.7(2) . . ?
C22 C18 C17 113.5(2) . . ?
N1 C19 C21 110.7(2) . . ?
N2 C19 N1 130.6(3) . . ?
N2 C19 C21 118.7(3) . . ?
N2 C20 S1 116.6(2) . . ?
C19 C21 S1 108.1(2) . . ?
C19 C21 C22 106.5(3) . . ?
C22 C21 S1 145.4(2) . . ?
C18 C22 S2 111.8(2) . . ?
C18 C22 C21 106.3(2) . . ?
C21 C22 S2 141.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.899
_oxdiff_exptl_absorpt_empirical_full_min 0.594
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4932(11) 9528 28908 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5068(11) 9563 28908 nmt -0.9999 0.0007 -0.7558 -0.0002 -1.0001 0.0009
-0.0000 0.0002 1.0000

_twin_special_details            
;
Component 2 rotated by -179.9842° 
 around [-0.35 0.00 0.94] (reciprocal) or [-0.00 0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_Br4
_database_code_depnum_ccdc_archive 'CCDC 2094684'
loop_
_audit_author_name
_audit_author_address
'Joseph H. Reibenspies'
;X ray Diffraction Laboratory in the Department of Chemistry at Texas A and M University
United States of America
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   9.0871(7)
_cell_length_b                   11.9695(9)
_cell_length_c                   21.0043(15)
_cell_angle_alpha                102.996(3)
_cell_angle_beta                 93.007(3)
_cell_angle_gamma                91.410(3)
_cell_volume                     2221.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.09334 0.64619 0.69405
Br2 Br 0.70171 0.48487 0.6943
Br3 Br 0.42145 0.75758 0.45793
Br4 Br 1.01612 0.60694 0.44685
Br5 Br 0.86123 1.14761 0.39616
Br6 Br 1.45301 1.01141 0.37835
S1 S 0.37236 0.36305 0.7105
S2 S 0.33413 0.59187 0.57674
S3 S 0.787 0.65084 0.57588
S4 S 0.74847 0.91641 0.47197
S5 S 1.12941 0.8395 0.37241
S6 S 1.08028 1.07932 0.25596
Si1 Si 0.19498 0.30524 0.82967
Si2 Si 1.27923 1.15568 0.14893
N1 N 0.14166 0.46423 0.75221
N2 N 1.3628 1.09159 0.26789
C1 C 0.22397 0.37951 0.76005
C2 C 0.19505 0.51985 0.70873
C3 C 0.3221 0.47923 0.67937
C4 C 0.41438 0.52899 0.63757
C5 C 0.56541 0.53764 0.63863
C6 C 0.61827 0.60245 0.59361
C7 C 0.5036 0.6351 0.55684
C8 C 0.55339 0.70171 0.51366
C9 C 0.70685 0.71675 0.51646
C10 C 0.79569 0.77773 0.47998
C11 C 0.92236 0.74656 0.45045
C12 C 0.98086 0.82983 0.41999
C13 C 0.89679 0.92619 0.42621
C14 C 0.95234 1.00952 0.3942
C15 C 1.07892 0.97643 0.36311
C16 C 1.16412 1.03249 0.32039
C17 C 1.31123 1.04658 0.31742
C18 C 1.25144 1.11268 0.2301
C19 C 0.33766 0.37162 0.89688
H19 H 0.31812 0.33765 0.93511
C20 C 0.49783 0.34395 0.87945
H20a H 0.50954 0.26085 0.87119
H20b H 0.56595 0.38239 0.91597
H20c H 0.51961 0.37107 0.84016
C21 C 0.32147 0.5031 0.92012
H21a H 0.32851 0.53908 0.88278
H21b H 0.40022 0.53494 0.95341
H21c H 0.22547 0.51829 0.93884
C22 C 0.00758 0.35024 0.8571
H22 H 0.00503 0.4347 0.85997
C23 C -0.11733 0.29526 0.80821
H23a H -0.09248 0.30005 0.76403
H23b H -0.20826 0.33574 0.81923
H23c H -0.13175 0.21457 0.80985
C24 C -0.0244 0.33248 0.92617
H24a H -0.00977 0.25221 0.92758
H24b H -0.12648 0.35166 0.93543
H24c H 0.04291 0.38238 0.95907
C25 C 0.20222 0.145 0.7995
H25 H 0.10382 0.11876 0.77677
C26 C 0.31556 0.09999 0.751
H26a H 0.28807 0.11848 0.70891
H26b H 0.31973 0.01658 0.74513
H26c H 0.41244 0.1357 0.76746
C27 C 0.21773 0.08557 0.85864
H27a H 0.3116 0.11051 0.88352
H27b H 0.21517 0.0021 0.84227
H27c H 0.13612 0.10691 0.88713
C28 C 1.21138 1.02352 0.08546
H28 H 1.10992 1.0034 0.09662
C29 C 1.19849 1.04212 0.01467
H29a H 1.12431 1.09908 0.01171
H29b H 1.16898 0.9694 -0.01588
H29c H 1.29405 1.06963 0.00344
C30 C 1.30693 0.92035 0.08866
H30a H 1.40627 0.93504 0.07563
H30b H 1.2626 0.85133 0.0589
H30c H 1.31279 0.90897 0.13348
C31 C 1.16509 1.28513 0.14705
H31 H 1.17591 1.33619 0.19193
C32 C 1.22112 1.35556 0.09958
H32a H 1.32455 1.37972 0.11174
H32b H 1.16166 1.42343 0.10198
H32c H 1.2128 1.30832 0.05482
C33 C 0.9999 1.25464 0.13224
H33a H 0.98356 1.20922 0.08726
H33b H 0.94506 1.32527 0.13726
H33c H 0.96563 1.20996 0.16274
C34 C 1.4833 1.18083 0.15021
H34 H 1.5277 1.11376 0.16403
C35 C 1.54699 1.18243 0.08189
H35a H 1.51946 1.10999 0.05069
H35b H 1.65469 1.1919 0.08711
H35c H 1.50634 1.24638 0.06549
C36 C 1.54078 1.28671 0.20175
H36a H 1.48876 1.35417 0.19488
H36b H 1.6467 1.29868 0.19786
H36c H 1.52368 1.27508 0.24552
