#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314698.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314698
loop_
_publ_author_name
'Stanislav Groysman'
'Amit Majumdar'
'Shao-Liang Zheng'
'R. H. Holm'
_publ_contact_author_address
;Department of Chemistry and Chemical Biology
Harvard University
Cambridge
Massachusetts 02138
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_name        'Prof. R. H. Holm'
_publ_section_title
;
 Reactions of Monodithiolene Tungsten(VI) Sulfido Complexes with Copper(I)
 in Relation to the Structure of the Active Site of Carbon Monoxide
 Dehydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1082
_journal_page_last               1089
_journal_paper_doi               10.1021/ic902066m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C9 H21 S Si, C8 H20 N'
_chemical_formula_sum            'C17 H41 N S Si'
_chemical_formula_weight         319.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.866(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8405(15)
_cell_length_b                   11.7620(13)
_cell_length_c                   14.3373(17)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.38
_cell_volume                     2072.2(4)
_computing_cell_refinement       'Bruker Saint v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX SMART (Bruker, 2009)'
_computing_data_reduction        'Bruker Saint v7.23A (Bruker, 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17542
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8119
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                6456
_reflns_number_total             8119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902066m_si_001_10.cif
_cod_data_source_block           '[Et4N][SSiiPr3]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4314698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.29413(5) 0.48375(6) 0.91328(4) 0.03919(17) Uani 1 1 d . . .
S2 S 0.20793(5) -0.01709(6) 0.56116(5) 0.04078(17) Uani 1 1 d . . .
Si1 Si 0.18979(5) 0.51739(6) 0.99627(5) 0.03247(17) Uani 1 1 d . . .
Si2 Si 0.32262(5) 0.00648(6) 0.48680(5) 0.03236(17) Uani 1 1 d . . .
N1 N 0.15602(15) 0.58570(16) 0.60393(14) 0.0301(5) Uani 1 1 d . . .
N2 N 0.65292(16) 0.57575(16) 1.11366(14) 0.0306(5) Uani 1 1 d . . .
C1 C 0.2392(2) 0.4466(2) 1.12051(19) 0.0438(7) Uani 1 1 d . . .
H1 H 0.3109 0.4830 1.1532 0.053 Uiso 1 1 calc R . .
C2 C 0.2640(3) 0.3188(2) 1.1171(2) 0.0529(8) Uani 1 1 d . . .
H2A H 0.3080 0.3061 1.0724 0.079 Uiso 1 1 calc R . .
H2B H 0.1956 0.2765 1.0941 0.079 Uiso 1 1 calc R . .
H2C H 0.3042 0.2926 1.1825 0.079 Uiso 1 1 calc R . .
C3 C 0.1697(3) 0.4663(3) 1.1894(2) 0.0692(10) Uani 1 1 d . . .
H3A H 0.1539 0.5476 1.1917 0.104 Uiso 1 1 calc R . .
H3B H 0.2093 0.4398 1.2550 0.104 Uiso 1 1 calc R . .
H3C H 0.1013 0.4240 1.1659 0.104 Uiso 1 1 calc R . .
C4 C 0.0444(2) 0.4784(3) 0.9249(2) 0.0543(8) Uani 1 1 d . . .
H4 H 0.0326 0.5184 0.8612 0.065 Uiso 1 1 calc R . .
C5 C -0.0464(2) 0.5259(3) 0.9656(2) 0.0593(8) Uani 1 1 d . . .
H5A H -0.0341 0.6072 0.9794 0.089 Uiso 1 1 calc R . .
H5B H -0.0451 0.4855 1.0257 0.089 Uiso 1 1 calc R . .
H5C H -0.1174 0.5150 0.9172 0.089 Uiso 1 1 calc R . .
C6 C 0.0290(2) 0.3570(3) 0.8979(3) 0.0744(10) Uani 1 1 d . . .
H6A H 0.0867 0.3322 0.8704 0.112 Uiso 1 1 calc R . .
H6B H -0.0419 0.3465 0.8495 0.112 Uiso 1 1 calc R . .
H6C H 0.0320 0.3117 0.9560 0.112 Uiso 1 1 calc R . .
C7 C 0.2933(2) 0.7229(3) 1.0850(2) 0.0595(9) Uani 1 1 d . . .
H7A H 0.3200 0.6790 1.1454 0.089 Uiso 1 1 calc R . .
H7B H 0.2840 0.8025 1.1010 0.089 Uiso 1 1 calc R . .
H7C H 0.3459 0.7181 1.0476 0.089 Uiso 1 1 calc R . .
C8 C 0.1844(2) 0.6748(2) 1.02478(19) 0.0416(7) Uani 1 1 d . . .
H8 H 0.1318 0.6841 1.0638 0.050 Uiso 1 1 calc R . .
C9 C 0.1409(2) 0.7441(2) 0.9309(2) 0.0539(8) Uani 1 1 d . . .
H9A H 0.0702 0.7136 0.8932 0.081 Uiso 1 1 calc R . .
H9B H 0.1923 0.7393 0.8922 0.081 Uiso 1 1 calc R . .
H9C H 0.1324 0.8237 0.9475 0.081 Uiso 1 1 calc R . .
C10 C 0.6673(2) 0.4479(2) 1.1197(2) 0.0448(7) Uani 1 1 d . . .
H10A H 0.7165 0.4284 1.1847 0.054 Uiso 1 1 calc R . .
H10B H 0.7034 0.4239 1.0706 0.054 Uiso 1 1 calc R . .
C11 C 0.5628(2) 0.3802(2) 1.1035(2) 0.0482(7) Uani 1 1 d . . .
H11A H 0.5798 0.2988 1.1091 0.072 Uiso 1 1 calc R . .
H11B H 0.5141 0.3964 1.0384 0.072 Uiso 1 1 calc R . .
H11C H 0.5269 0.4016 1.1527 0.072 Uiso 1 1 calc R . .
C12 C 0.6111(2) 0.6140(2) 1.19781(19) 0.0438(7) Uani 1 1 d . . .
H12A H 0.5377 0.5814 1.1883 0.053 Uiso 1 1 calc R . .
H12B H 0.6594 0.5821 1.2591 0.053 Uiso 1 1 calc R . .
C13 C 0.6046(2) 0.7413(2) 1.2094(2) 0.0516(8) Uani 1 1 d . . .
H13A H 0.5770 0.7581 1.2648 0.077 Uiso 1 1 calc R . .
H13B H 0.5554 0.7738 1.1499 0.077 Uiso 1 1 calc R . .
H13C H 0.6773 0.7745 1.2210 0.077 Uiso 1 1 calc R . .
C14 C 0.7614(2) 0.6299(2) 1.11972(18) 0.0409(6) Uani 1 1 d . . .
H14A H 0.7829 0.6072 1.0614 0.049 Uiso 1 1 calc R . .
H14B H 0.7520 0.7135 1.1174 0.049 Uiso 1 1 calc R . .
C15 C 0.8531(2) 0.6003(3) 1.20925(19) 0.0495(7) Uani 1 1 d . . .
H15A H 0.9193 0.6401 1.2071 0.074 Uiso 1 1 calc R . .
H15B H 0.8658 0.5180 1.2110 0.074 Uiso 1 1 calc R . .
H15C H 0.8336 0.6233 1.2677 0.074 Uiso 1 1 calc R . .
C16 C 0.5724(2) 0.6114(2) 1.01776(18) 0.0445(7) Uani 1 1 d . . .
H16A H 0.4984 0.5898 1.0193 0.053 Uiso 1 1 calc R . .
H16B H 0.5742 0.6953 1.0130 0.053 Uiso 1 1 calc R . .
C17 C 0.5912(2) 0.5617(2) 0.92673(18) 0.0485(7) Uani 1 1 d . . .
H17A H 0.5354 0.5900 0.8693 0.073 Uiso 1 1 calc R . .
H17B H 0.5869 0.4786 0.9290 0.073 Uiso 1 1 calc R . .
H17C H 0.6633 0.5841 0.9230 0.073 Uiso 1 1 calc R . .
C18 C 0.46272(19) 0.0225(2) 0.57845(18) 0.0414(6) Uani 1 1 d . . .
H18 H 0.4548 0.0832 0.6247 0.050 Uiso 1 1 calc R . .
C19 C 0.5562(2) 0.0621(3) 0.5386(2) 0.0571(8) Uani 1 1 d . . .
H19A H 0.5339 0.1308 0.4993 0.086 Uiso 1 1 calc R . .
H19B H 0.5732 0.0019 0.4981 0.086 Uiso 1 1 calc R . .
H19C H 0.6208 0.0785 0.5931 0.086 Uiso 1 1 calc R . .
C20 C 0.4977(2) -0.0832(3) 0.6399(2) 0.0567(8) Uani 1 1 d . . .
H20A H 0.4388 -0.1079 0.6660 0.085 Uiso 1 1 calc R . .
H20B H 0.5627 -0.0663 0.6939 0.085 Uiso 1 1 calc R . .
H20C H 0.5143 -0.1439 0.5996 0.085 Uiso 1 1 calc R . .
C21 C 0.2988(2) 0.1418(2) 0.4121(2) 0.0511(8) Uani 1 1 d . . .
H21 H 0.3603 0.1503 0.3829 0.061 Uiso 1 1 calc R . .
C22 C 0.2982(3) 0.2456(3) 0.4737(3) 0.0832(12) Uani 1 1 d . . .
H22A H 0.3658 0.2484 0.5274 0.125 Uiso 1 1 calc R . .
H22B H 0.2359 0.2418 0.5002 0.125 Uiso 1 1 calc R . .
H22C H 0.2923 0.3141 0.4335 0.125 Uiso 1 1 calc R . .
C23 C 0.1927(3) 0.1357(3) 0.3277(3) 0.0892(13) Uani 1 1 d . . .
H23A H 0.1937 0.0677 0.2885 0.134 Uiso 1 1 calc R . .
H23B H 0.1864 0.2036 0.2868 0.134 Uiso 1 1 calc R . .
H23C H 0.1305 0.1320 0.3542 0.134 Uiso 1 1 calc R . .
C24 C 0.3299(2) -0.1201(3) 0.4069(2) 0.0512(8) Uani 1 1 d . . .
H24 H 0.3707 -0.1805 0.4519 0.061 Uiso 1 1 calc R . .
C25 C 0.2195(3) -0.1723(3) 0.3530(2) 0.0655(9) Uani 1 1 d . . .
H25A H 0.1772 -0.1847 0.3991 0.098 Uiso 1 1 calc R . .
H25B H 0.2308 -0.2451 0.3242 0.098 Uiso 1 1 calc R . .
H25C H 0.1798 -0.1204 0.3015 0.098 Uiso 1 1 calc R . .
C26 C 0.3939(3) -0.0990(4) 0.3327(3) 0.1045(16) Uani 1 1 d . . .
H26A H 0.4651 -0.0661 0.3662 0.157 Uiso 1 1 calc R . .
H26B H 0.3532 -0.0462 0.2823 0.157 Uiso 1 1 calc R . .
H26C H 0.4042 -0.1711 0.3024 0.157 Uiso 1 1 calc R . .
C27 C 0.1834(2) 0.46175(19) 0.62714(19) 0.0367(6) Uani 1 1 d . . .
H27A H 0.2339 0.4567 0.6939 0.044 Uiso 1 1 calc R . .
H27B H 0.2224 0.4328 0.5817 0.044 Uiso 1 1 calc R . .
C28 C 0.0871(2) 0.3847(2) 0.6209(2) 0.0563(8) Uani 1 1 d . . .
H28A H 0.1129 0.3067 0.6373 0.084 Uiso 1 1 calc R . .
H28B H 0.0375 0.3865 0.5545 0.084 Uiso 1 1 calc R . .
H28C H 0.0487 0.4109 0.6668 0.084 Uiso 1 1 calc R . .
C29 C 0.07473(19) 0.5992(2) 0.50347(18) 0.0421(7) Uani 1 1 d . . .
H29A H 0.0028 0.5722 0.5066 0.051 Uiso 1 1 calc R . .
H29B H 0.0676 0.6812 0.4872 0.051 Uiso 1 1 calc R . .
C30 C 0.1029(2) 0.5369(3) 0.42182(18) 0.0539(8) Uani 1 1 d . . .
H30A H 0.0463 0.5510 0.3603 0.081 Uiso 1 1 calc R . .
H30B H 0.1075 0.4551 0.4356 0.081 Uiso 1 1 calc R . .
H30C H 0.1731 0.5641 0.4166 0.081 Uiso 1 1 calc R . .
C31 C 0.25837(19) 0.6493(2) 0.60437(17) 0.0333(6) Uani 1 1 d . . .
H31A H 0.2846 0.6199 0.5505 0.040 Uiso 1 1 calc R . .
H31B H 0.2397 0.7305 0.5907 0.040 Uiso 1 1 calc R . .
C32 C 0.3500(2) 0.6414(3) 0.69779(19) 0.0582(9) Uani 1 1 d . . .
H32A H 0.4125 0.6851 0.6913 0.087 Uiso 1 1 calc R . .
H32B H 0.3711 0.5616 0.7112 0.087 Uiso 1 1 calc R . .
H32C H 0.3260 0.6724 0.7516 0.087 Uiso 1 1 calc R . .
C33 C 0.1066(2) 0.6322(2) 0.67987(19) 0.0395(6) Uani 1 1 d . . .
H33A H 0.1596 0.6220 0.7450 0.047 Uiso 1 1 calc R . .
H33B H 0.0413 0.5868 0.6783 0.047 Uiso 1 1 calc R . .
C34 C 0.0744(2) 0.7566(2) 0.6674(2) 0.0526(8) Uani 1 1 d . . .
H34A H 0.0437 0.7797 0.7195 0.079 Uiso 1 1 calc R . .
H34B H 0.0200 0.7676 0.6041 0.079 Uiso 1 1 calc R . .
H34C H 0.1387 0.8029 0.6704 0.079 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Si1 C8 104.38(11) . . ?
C1 Si1 C4 113.97(13) . . ?
C8 Si1 C4 104.97(13) . . ?
C1 Si1 S1 111.01(9) . . ?
C8 Si1 S1 112.30(9) . . ?
C4 Si1 S1 109.99(9) . . ?
C21 Si2 C24 110.25(13) . . ?
C21 Si2 C18 105.81(13) . . ?
C24 Si2 C18 106.98(12) . . ?
C21 Si2 S2 112.41(9) . . ?
C24 Si2 S2 111.88(10) . . ?
C18 Si2 S2 109.17(8) . . ?
C31 N1 C33 111.33(19) . . ?
C31 N1 C27 109.26(17) . . ?
C33 N1 C27 108.01(19) . . ?
C31 N1 C29 108.01(18) . . ?
C33 N1 C29 109.13(19) . . ?
C27 N1 C29 111.11(19) . . ?
C14 N2 C10 108.7(2) . . ?
C14 N2 C16 108.01(19) . . ?
C10 N2 C16 111.4(2) . . ?
C14 N2 C12 111.12(19) . . ?
C10 N2 C12 108.2(2) . . ?
C16 N2 C12 109.35(19) . . ?
C3 C1 C2 109.5(2) . . ?
C3 C1 Si1 116.11(19) . . ?
C2 C1 Si1 114.42(19) . . ?
C3 C1 H1 105.2 . . ?
C2 C1 H1 105.2 . . ?
Si1 C1 H1 105.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 112.9(3) . . ?
C6 C4 Si1 114.1(2) . . ?
C5 C4 Si1 116.0(2) . . ?
C6 C4 H4 104.0 . . ?
C5 C4 H4 104.0 . . ?
Si1 C4 H4 104.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C8 C9 109.9(2) . . ?
C7 C8 Si1 113.49(19) . . ?
C9 C8 Si1 110.85(18) . . ?
C7 C8 H8 107.4 . . ?
C9 C8 H8 107.4 . . ?
Si1 C8 H8 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 115.1(2) . . ?
N2 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N2 115.0(2) . . ?
C13 C12 H12A 108.5 . . ?
N2 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
N2 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 115.5(2) . . ?
C15 C14 H14A 108.4 . . ?
N2 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
N2 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 115.9(2) . . ?
C17 C16 H16A 108.3 . . ?
N2 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
N2 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 109.3(2) . . ?
C20 C18 Si2 112.42(19) . . ?
C19 C18 Si2 117.06(18) . . ?
C20 C18 H18 105.7 . . ?
C19 C18 H18 105.7 . . ?
Si2 C18 H18 105.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 110.1(3) . . ?
C22 C21 Si2 112.1(2) . . ?
C23 C21 Si2 111.5(2) . . ?
C22 C21 H21 107.6 . . ?
C23 C21 H21 107.6 . . ?
Si2 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 108.5(2) . . ?
C25 C24 Si2 114.7(2) . . ?
C26 C24 Si2 114.8(2) . . ?
C25 C24 H24 106.0 . . ?
C26 C24 H24 106.0 . . ?
Si2 C24 H24 106.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 115.5(2) . . ?
N1 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N1 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 115.5(2) . . ?
C30 C29 H29A 108.4 . . ?
N1 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
N1 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N1 115.3(2) . . ?
C32 C31 H31A 108.5 . . ?
N1 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
N1 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 C34 114.9(2) . . ?
N1 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
N1 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 Si1 2.0718(9) . ?
S2 Si2 2.0720(9) . ?
Si1 C1 1.901(3) . ?
Si1 C8 1.902(3) . ?
Si1 C4 1.906(3) . ?
Si2 C21 1.893(3) . ?
Si2 C24 1.898(3) . ?
Si2 C18 1.904(2) . ?
N1 C31 1.511(3) . ?
N1 C33 1.513(3) . ?
N1 C27 1.514(3) . ?
N1 C29 1.522(3) . ?
N2 C14 1.511(3) . ?
N2 C10 1.515(3) . ?
N2 C16 1.520(3) . ?
N2 C12 1.524(3) . ?
C1 C3 1.530(3) . ?
C1 C2 1.540(4) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.478(4) . ?
C4 C5 1.551(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.523(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.533(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.520(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.512(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.510(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.512(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.515(4) . ?
C18 C19 1.543(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.509(4) . ?
C21 C23 1.538(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.532(4) . ?
C24 C26 1.542(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.514(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.511(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.507(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.517(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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
C8 Si1 C1 C3 58.1(2) . . . . ?
C4 Si1 C1 C3 -55.9(3) . . . . ?
S1 Si1 C1 C3 179.27(19) . . . . ?
C8 Si1 C1 C2 -172.9(2) . . . . ?
C4 Si1 C1 C2 73.2(2) . . . . ?
S1 Si1 C1 C2 -51.7(2) . . . . ?
C1 Si1 C4 C6 -64.4(3) . . . . ?
C8 Si1 C4 C6 -177.9(2) . . . . ?
S1 Si1 C4 C6 61.0(3) . . . . ?
C1 Si1 C4 C5 69.4(3) . . . . ?
C8 Si1 C4 C5 -44.2(3) . . . . ?
S1 Si1 C4 C5 -165.2(2) . . . . ?
C1 Si1 C8 C7 58.1(2) . . . . ?
C4 Si1 C8 C7 178.2(2) . . . . ?
S1 Si1 C8 C7 -62.3(2) . . . . ?
C1 Si1 C8 C9 -177.65(19) . . . . ?
C4 Si1 C8 C9 -57.5(2) . . . . ?
S1 Si1 C8 C9 62.0(2) . . . . ?
C14 N2 C10 C11 -173.6(2) . . . . ?
C16 N2 C10 C11 -54.7(3) . . . . ?
C12 N2 C10 C11 65.6(3) . . . . ?
C14 N2 C12 C13 54.0(3) . . . . ?
C10 N2 C12 C13 173.3(2) . . . . ?
C16 N2 C12 C13 -65.2(3) . . . . ?
C10 N2 C14 C15 -56.8(3) . . . . ?
C16 N2 C14 C15 -177.9(2) . . . . ?
C12 N2 C14 C15 62.2(3) . . . . ?
C14 N2 C16 C17 69.7(3) . . . . ?
C10 N2 C16 C17 -49.7(3) . . . . ?
C12 N2 C16 C17 -169.3(2) . . . . ?
C21 Si2 C18 C20 -176.00(19) . . . . ?
C24 Si2 C18 C20 -58.4(2) . . . . ?
S2 Si2 C18 C20 62.81(19) . . . . ?
C21 Si2 C18 C19 -48.2(2) . . . . ?
C24 Si2 C18 C19 69.4(2) . . . . ?
S2 Si2 C18 C19 -169.37(18) . . . . ?
C24 Si2 C21 C22 -177.1(2) . . . . ?
C18 Si2 C21 C22 -61.7(2) . . . . ?
S2 Si2 C21 C22 57.4(2) . . . . ?
C24 Si2 C21 C23 58.9(3) . . . . ?
C18 Si2 C21 C23 174.3(2) . . . . ?
S2 Si2 C21 C23 -66.6(2) . . . . ?
C21 Si2 C24 C25 -85.5(3) . . . . ?
C18 Si2 C24 C25 159.9(2) . . . . ?
S2 Si2 C24 C25 40.4(3) . . . . ?
C21 Si2 C24 C26 41.2(3) . . . . ?
C18 Si2 C24 C26 -73.4(3) . . . . ?
S2 Si2 C24 C26 167.1(2) . . . . ?
C31 N1 C27 C28 -175.0(2) . . . . ?
C33 N1 C27 C28 63.8(3) . . . . ?
C29 N1 C27 C28 -55.9(3) . . . . ?
C31 N1 C29 C30 70.1(3) . . . . ?
C33 N1 C29 C30 -168.8(2) . . . . ?
C27 N1 C29 C30 -49.8(3) . . . . ?
C33 N1 C31 C32 62.4(3) . . . . ?
C27 N1 C31 C32 -56.8(3) . . . . ?
C29 N1 C31 C32 -177.8(2) . . . . ?
C31 N1 C33 C34 60.0(3) . . . . ?
C27 N1 C33 C34 179.9(2) . . . . ?
C29 N1 C33 C34 -59.2(3) . . . . ?
