#------------------------------------------------------------------------------
#$Date: 2017-11-08 02:11:09 +0200 (Wed, 08 Nov 2017) $
#$Revision: 202905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/66/4126692.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_4126692
loop_
_publ_author_name
'Wang, Yuzhong'
'Hickox, Hunter P.'
'Xie, Yaoming'
'Wei, Pingrong'
'Schaefer, Henry F.'
'Robinson, Gregory H.'
_publ_section_title
;
 Facile Conversion of Bis-Silylene to Cyclic Silylene Isomers: Unexpected
 C-N and C-H Bond Cleavage.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10325
_journal_year                    2017
_chemical_formula_sum            'C197 H252 N12 S8 Si4'
_chemical_formula_weight         3156.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.778(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   54.583(4)
_cell_length_b                   14.5630(12)
_cell_length_c                   25.285(2)
_cell_measurement_reflns_used    9600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.34
_cell_volume                     18792(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'PhiΩ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            119971
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.144
_diffrn_source                   Imus
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       plate
_exptl_crystal_F_000             6808
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         16953
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0997
_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)+(0.0507P)²+195.1683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10627
_reflns_number_total             16953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b10325_si_002.cif
_cod_data_source_block           j1_a
_cod_original_cell_volume        18791(3)
_cod_database_code               4126692
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.61726(3) 0.49666(11) 0.78393(6) 0.0302(4) Uani 1 1 d D . . . .
H1 H 0.6197(11) 0.4008(16) 0.773(2) 0.038(16) Uiso 1 1 d D . . . .
Si2 Si 0.64361(3) 0.58903(11) 0.74963(7) 0.0291(4) Uani 1 1 d . . . . .
S1 S 0.57701(3) 0.51547(13) 0.52170(6) 0.0414(4) Uani 1 1 d . . . . .
S2 S 0.57675(3) 0.53715(11) 0.73785(6) 0.0358(4) Uani 1 1 d . . . . .
S3 S 0.68535(3) 1.04248(11) 0.81746(8) 0.0444(4) Uani 1 1 d . . . . .
S4 S 0.63110(3) 0.72066(10) 0.78035(6) 0.0348(4) Uani 1 1 d . . . . .
N1 N 0.64538(9) 0.4585(3) 0.89990(18) 0.0295(10) Uani 1 1 d . . . . .
N2 N 0.60626(9) 0.4975(3) 0.8916(2) 0.0329(11) Uani 1 1 d . . . . .
N3 N 0.57250(8) 0.5273(3) 0.62529(18) 0.0320(11) Uani 1 1 d . . . . .
N4 N 0.61155(8) 0.5602(3) 0.62738(18) 0.0287(10) Uani 1 1 d . . . . .
N5 N 0.65629(8) 0.8858(3) 0.80128(19) 0.0291(10) Uani 1 1 d . . . . .
N6 N 0.68753(9) 0.8787(3) 0.76709(19) 0.0303(11) Uani 1 1 d . . . . .
C1 C 0.62210(11) 0.4846(4) 0.8622(2) 0.0290(12) Uani 1 1 d . . . . .
C2 C 0.64409(11) 0.4550(4) 0.9531(2) 0.0345(14) Uani 1 1 d . . . . .
H2 H 0.6579 0.4386 0.9871 0.041 Uiso 1 1 calc R U . . .
C3 C 0.61986(12) 0.4792(4) 0.9481(2) 0.0361(14) Uani 1 1 d . . . . .
H3 H 0.6131 0.4831 0.9779 0.043 Uiso 1 1 calc R U . . .
C4 C 0.57801(11) 0.5137(4) 0.8675(2) 0.0351(14) Uani 1 1 d . . . . .
C5 C 0.56157(12) 0.4365(4) 0.8558(2) 0.0386(15) Uani 1 1 d . . . . .
C6 C 0.53499(13) 0.4537(5) 0.8322(3) 0.0504(18) Uani 1 1 d . . . . .
H6 H 0.5230 0.4037 0.8233 0.061 Uiso 1 1 calc R U . . .
C7 C 0.52539(13) 0.5436(5) 0.8210(3) 0.0493(18) Uani 1 1 d . . . . .
H7 H 0.5070 0.5536 0.8040 0.059 Uiso 1 1 calc R U . . .
C8 C 0.54191(13) 0.6167(5) 0.8343(3) 0.0494(18) Uani 1 1 d . . . . .
H8 H 0.5349 0.6771 0.8274 0.059 Uiso 1 1 calc R U . . .
C9 C 0.56926(11) 0.6045(5) 0.8580(2) 0.0386(15) Uani 1 1 d . . . . .
C10 C 0.58755(13) 0.6855(4) 0.8742(3) 0.0437(16) Uani 1 1 d . . . . .
H10 H 0.6048 0.6648 0.8730 0.052 Uiso 1 1 calc R U . . .
C11 C 0.57847(14) 0.7648(5) 0.8335(3) 0.059(2) Uani 1 1 d . . . . .
H11A H 0.5910 0.8155 0.8459 0.089 Uiso 1 1 calc R U . . .
H11B H 0.5772 0.7450 0.7956 0.089 Uiso 1 1 calc R U . . .
H11C H 0.5612 0.7855 0.8324 0.089 Uiso 1 1 calc R U . . .
C12 C 0.59188(18) 0.7128(6) 0.9346(3) 0.073(2) Uani 1 1 d . . . . .
H12A H 0.6038 0.7655 0.9453 0.109 Uiso 1 1 calc R U . . .
H12B H 0.5751 0.7294 0.9379 0.109 Uiso 1 1 calc R U . . .
H12C H 0.5996 0.6611 0.9599 0.109 Uiso 1 1 calc R U . . .
C13 C 0.57151(13) 0.3401(4) 0.8677(3) 0.0437(16) Uani 1 1 d . . . . .
H13 H 0.5906 0.3431 0.8909 0.052 Uiso 1 1 calc R U . . .
C14 C 0.55801(14) 0.2866(5) 0.9013(3) 0.0531(18) Uani 1 1 d . . . . .
H14A H 0.5651 0.2241 0.9080 0.080 Uiso 1 1 calc R U . . .
H14B H 0.5611 0.3172 0.9376 0.080 Uiso 1 1 calc R U . . .
H14C H 0.5391 0.2839 0.8798 0.080 Uiso 1 1 calc R U . . .
C15 C 0.56862(15) 0.2902(5) 0.8129(3) 0.0578(19) Uani 1 1 d . . . . .
H15A H 0.5752 0.2273 0.8215 0.087 Uiso 1 1 calc R U . . .
H15B H 0.5501 0.2886 0.7886 0.087 Uiso 1 1 calc R U . . .
H15C H 0.5787 0.3225 0.7934 0.087 Uiso 1 1 calc R U . . .
C16 C 0.66742(11) 0.4264(4) 0.8854(2) 0.0316(13) Uani 1 1 d . . . . .
C17 C 0.68862(11) 0.4841(4) 0.8936(2) 0.0326(13) Uani 1 1 d . . . . .
C18 C 0.70939(11) 0.4497(4) 0.8798(3) 0.0384(14) Uani 1 1 d . . . . .
H18 H 0.7242 0.4876 0.8844 0.046 Uiso 1 1 calc R U . . .
C19 C 0.70883(12) 0.3624(5) 0.8597(3) 0.0443(16) Uani 1 1 d . . . . .
H19 H 0.7233 0.3399 0.8510 0.053 Uiso 1 1 calc R U . . .
C20 C 0.68741(12) 0.3065(4) 0.8520(3) 0.0408(15) Uani 1 1 d . . . . .
H20 H 0.6873 0.2463 0.8375 0.049 Uiso 1 1 calc R U . . .
C21 C 0.66613(11) 0.3359(4) 0.8649(2) 0.0349(14) Uani 1 1 d . . . . .
C22 C 0.64395(12) 0.2708(4) 0.8611(3) 0.0410(15) Uani 1 1 d . . . . .
H22 H 0.6290 0.3085 0.8632 0.049 Uiso 1 1 calc R U . . .
C23 C 0.65236(14) 0.2069(5) 0.9116(3) 0.0552(19) Uani 1 1 d . . . . .
H23A H 0.6380 0.1649 0.9091 0.083 Uiso 1 1 calc R U . . .
H23B H 0.6677 0.1715 0.9119 0.083 Uiso 1 1 calc R U . . .
H23C H 0.6569 0.2430 0.9465 0.083 Uiso 1 1 calc R U . . .
C24 C 0.63406(13) 0.2158(5) 0.8067(3) 0.0520(18) Uani 1 1 d . . . . .
H24A H 0.6287 0.2578 0.7743 0.078 Uiso 1 1 calc R U . . .
H24B H 0.6481 0.1757 0.8044 0.078 Uiso 1 1 calc R U . . .
H24C H 0.6191 0.1783 0.8061 0.078 Uiso 1 1 calc R U . . .
C25 C 0.68982(11) 0.5807(4) 0.9184(2) 0.0350(14) Uani 1 1 d . . . . .
H25 H 0.6715 0.6003 0.9123 0.042 Uiso 1 1 calc R U . . .
C26 C 0.70167(13) 0.6513(4) 0.8901(3) 0.0450(16) Uani 1 1 d . . . . .
H26A H 0.6918 0.6517 0.8493 0.067 Uiso 1 1 calc R U . . .
H26B H 0.7008 0.7123 0.9058 0.067 Uiso 1 1 calc R U . . .
H26C H 0.7200 0.6354 0.8970 0.067 Uiso 1 1 calc R U . . .
C27 C 0.70470(14) 0.5790(5) 0.9813(3) 0.0513(18) Uani 1 1 d . . . . .
H27A H 0.6969 0.5333 0.9990 0.077 Uiso 1 1 calc R U . . .
H27B H 0.7230 0.5628 0.9885 0.077 Uiso 1 1 calc R U . . .
H27C H 0.7039 0.6397 0.9973 0.077 Uiso 1 1 calc R U . . .
C28 C 0.58725(10) 0.5346(4) 0.5913(2) 0.0335(14) Uani 1 1 d . . . . .
C29 C 0.58808(11) 0.5473(4) 0.6807(2) 0.0337(13) Uani 1 1 d . . . . .
C30 C 0.61268(10) 0.5696(4) 0.6827(2) 0.0292(13) Uani 1 1 d . . . . .
C31 C 0.63451(11) 0.5662(4) 0.6118(2) 0.0357(14) Uani 1 1 d . . . . .
C32 C 0.65184(11) 0.4913(5) 0.6258(2) 0.0374(15) Uani 1 1 d . . . . .
C33 C 0.67566(12) 0.5045(5) 0.6161(3) 0.0470(17) Uani 1 1 d . . . . .
H33 H 0.6881 0.4559 0.6241 0.056 Uiso 1 1 calc R U . . .
C34 C 0.68103(12) 0.5851(5) 0.5956(3) 0.0446(17) Uani 1 1 d . . . . .
H34 H 0.6974 0.5925 0.5910 0.053 Uiso 1 1 calc R U . . .
C35 C 0.66343(12) 0.6560(5) 0.5815(3) 0.0430(16) Uani 1 1 d . . . . .
H35 H 0.6678 0.7114 0.5670 0.052 Uiso 1 1 calc R U . . .
C36 C 0.63910(11) 0.6482(4) 0.5881(2) 0.0350(14) Uani 1 1 d . . . . .
C37 C 0.61864(12) 0.7247(5) 0.5703(3) 0.0430(16) Uani 1 1 d . . . . .
H37 H 0.6010 0.6949 0.5590 0.052 Uiso 1 1 calc R U . . .
C38 C 0.62124(14) 0.7888(5) 0.6204(3) 0.0491(17) Uani 1 1 d . . . . .
H38A H 0.6207 0.7523 0.6525 0.074 Uiso 1 1 calc R U . . .
H38B H 0.6379 0.8219 0.6312 0.074 Uiso 1 1 calc R U . . .
H38C H 0.6067 0.8329 0.6093 0.074 Uiso 1 1 calc R U . . .
C39 C 0.61940(15) 0.7787(5) 0.5194(3) 0.0574(19) Uani 1 1 d . . . . .
H39A H 0.6059 0.8267 0.5099 0.086 Uiso 1 1 calc R U . . .
H39B H 0.6367 0.8071 0.5285 0.086 Uiso 1 1 calc R U . . .
H39C H 0.6161 0.7372 0.4871 0.086 Uiso 1 1 calc R U . . .
C40 C 0.64513(12) 0.4023(5) 0.6464(3) 0.0422(15) Uani 1 1 d . . . . .
H40 H 0.6312 0.4153 0.6625 0.051 Uiso 1 1 calc R U . . .
C41 C 0.63365(14) 0.3355(5) 0.5982(3) 0.059(2) Uani 1 1 d . . . . .
H41A H 0.6294 0.2777 0.6129 0.089 Uiso 1 1 calc R U . . .
H41B H 0.6177 0.3616 0.5706 0.089 Uiso 1 1 calc R U . . .
H41C H 0.6464 0.3238 0.5798 0.089 Uiso 1 1 calc R U . . .
C42 C 0.66810(13) 0.3579(5) 0.6935(3) 0.0530(18) Uani 1 1 d . . . . .
H42A H 0.6623 0.2999 0.7049 0.080 Uiso 1 1 calc R U . . .
H42B H 0.6824 0.3460 0.6795 0.080 Uiso 1 1 calc R U . . .
H42C H 0.6742 0.3995 0.7260 0.080 Uiso 1 1 calc R U . . .
C43 C 0.54498(10) 0.5042(4) 0.6051(2) 0.0346(14) Uani 1 1 d . . . . .
C44 C 0.53809(12) 0.4117(5) 0.5959(2) 0.0408(15) Uani 1 1 d . . . . .
C45 C 0.51152(12) 0.3918(5) 0.5751(3) 0.0440(16) Uani 1 1 d . . . . .
H45 H 0.5060 0.3297 0.5685 0.053 Uiso 1 1 calc R U . . .
C46 C 0.49318(12) 0.4601(5) 0.5640(3) 0.0456(17) Uani 1 1 d . . . . .
H46 H 0.4751 0.4448 0.5490 0.055 Uiso 1 1 calc R U . . .
C47 C 0.50049(11) 0.5500(5) 0.5742(3) 0.0466(17) Uani 1 1 d . . . . .
H47 H 0.4874 0.5963 0.5662 0.056 Uiso 1 1 calc R U . . .
C48 C 0.52723(11) 0.5749(5) 0.5963(2) 0.0379(15) Uani 1 1 d . . . . .
C49 C 0.53555(12) 0.6741(5) 0.6087(3) 0.0479(17) Uani 1 1 d . . . . .
H49 H 0.5549 0.6744 0.6299 0.057 Uiso 1 1 calc R U . . .
C50 C 0.52260(16) 0.7210(6) 0.6463(4) 0.074(2) Uani 1 1 d . . . . .
H50A H 0.5260 0.6849 0.6809 0.111 Uiso 1 1 calc R U . . .
H50B H 0.5299 0.7828 0.6563 0.111 Uiso 1 1 calc R U . . .
H50C H 0.5037 0.7253 0.6259 0.111 Uiso 1 1 calc R U . . .
C51 C 0.53061(18) 0.7285(6) 0.5554(3) 0.076(2) Uani 1 1 d . . . . .
H51A H 0.5362 0.7921 0.5651 0.114 Uiso 1 1 calc R U . . .
H51B H 0.5405 0.7015 0.5336 0.114 Uiso 1 1 calc R U . . .
H51C H 0.5119 0.7272 0.5327 0.114 Uiso 1 1 calc R U . . .
C52 C 0.55807(14) 0.3363(5) 0.6076(3) 0.059(2) Uani 1 1 d . . . . .
H52 H 0.5755 0.3663 0.6160 0.071 Uiso 1 1 calc R U . . .
C53 C 0.55383(17) 0.2723(6) 0.5571(4) 0.075(2) Uani 1 1 d . . . . .
H53A H 0.5530 0.3086 0.5239 0.113 Uiso 1 1 calc R U . . .
H53B H 0.5684 0.2287 0.5660 0.113 Uiso 1 1 calc R U . . .
H53C H 0.5374 0.2386 0.5491 0.113 Uiso 1 1 calc R U . . .
C54 C 0.5594(2) 0.2833(7) 0.6584(4) 0.106(4) Uani 1 1 d . . . . .
H54A H 0.5726 0.2346 0.6650 0.160 Uiso 1 1 calc R U . . .
H54B H 0.5643 0.3242 0.6912 0.160 Uiso 1 1 calc R U . . .
H54C H 0.5423 0.2558 0.6526 0.160 Uiso 1 1 calc R U . . .
C55 C 0.67604(11) 0.9357(4) 0.7944(2) 0.0348(14) Uani 1 1 d . . . . .
C56 C 0.65521(11) 0.7979(4) 0.7776(2) 0.0334(13) Uani 1 1 d . . . . .
C57 C 0.67462(10) 0.7954(4) 0.7564(2) 0.0307(13) Uani 1 1 d . . . . .
H57 H 0.6787 0.7448 0.7374 0.037 Uiso 1 1 calc R U . . .
C58 C 0.71002(11) 0.9048(4) 0.7529(2) 0.0331(13) Uani 1 1 d . . . . .
C59 C 0.70593(12) 0.9630(4) 0.7061(3) 0.0373(14) Uani 1 1 d . . . . .
C60 C 0.72827(12) 0.9892(4) 0.6948(3) 0.0403(15) Uani 1 1 d . . . . .
H60 H 0.7263 1.0281 0.6634 0.048 Uiso 1 1 calc R U . . .
C61 C 0.75285(13) 0.9606(4) 0.7275(3) 0.0429(16) Uani 1 1 d . . . . .
H61 H 0.7677 0.9807 0.7192 0.051 Uiso 1 1 calc R U . . .
C62 C 0.75603(12) 0.9018(4) 0.7729(3) 0.0449(16) Uani 1 1 d . . . . .
H62 H 0.7731 0.8811 0.7951 0.054 Uiso 1 1 calc R U . . .
C63 C 0.73456(11) 0.8726(4) 0.7866(2) 0.0353(14) Uani 1 1 d . . . . .
C64 C 0.73847(11) 0.8127(4) 0.8381(3) 0.0393(15) Uani 1 1 d . . . . .
H64 H 0.7222 0.7755 0.8302 0.047 Uiso 1 1 calc R U . . .
C65 C 0.74165(14) 0.8711(5) 0.8897(3) 0.0540(18) Uani 1 1 d . . . . .
H65A H 0.7441 0.8311 0.9224 0.081 Uiso 1 1 calc R U . . .
H65B H 0.7569 0.9112 0.8974 0.081 Uiso 1 1 calc R U . . .
H65C H 0.7259 0.9087 0.8828 0.081 Uiso 1 1 calc R U . . .
C66 C 0.76110(14) 0.7461(5) 0.8513(3) 0.059(2) Uani 1 1 d . . . . .
H66A H 0.7590 0.7084 0.8179 0.089 Uiso 1 1 calc R U . . .
H66B H 0.7776 0.7804 0.8618 0.089 Uiso 1 1 calc R U . . .
H66C H 0.7614 0.7064 0.8828 0.089 Uiso 1 1 calc R U . . .
C67 C 0.67916(13) 0.9965(4) 0.6684(3) 0.0444(16) Uani 1 1 d . . . . .
H67 H 0.6659 0.9717 0.6837 0.053 Uiso 1 1 calc R U . . .
C68 C 0.67742(15) 1.1010(5) 0.6683(3) 0.0580(19) Uani 1 1 d . . . . .
H68A H 0.6599 1.1203 0.6436 0.087 Uiso 1 1 calc R U . . .
H68B H 0.6807 1.1229 0.7069 0.087 Uiso 1 1 calc R U . . .
H68C H 0.6906 1.1270 0.6544 0.087 Uiso 1 1 calc R U . . .
C69 C 0.67260(14) 0.9588(5) 0.6082(3) 0.0561(19) Uani 1 1 d . . . . .
H69A H 0.6553 0.9807 0.5841 0.084 Uiso 1 1 calc R U . . .
H69B H 0.6858 0.9800 0.5928 0.084 Uiso 1 1 calc R U . . .
H69C H 0.6726 0.8915 0.6092 0.084 Uiso 1 1 calc R U . . .
C70 C 0.63767(11) 0.9239(4) 0.8238(3) 0.0355(14) Uani 1 1 d . . . . .
C71 C 0.64370(12) 0.9287(4) 0.8809(3) 0.0404(15) Uani 1 1 d . . . . .
C72 C 0.62551(13) 0.9692(4) 0.9016(3) 0.0472(17) Uani 1 1 d . . . . .
H72 H 0.6292 0.9723 0.9412 0.057 Uiso 1 1 calc R U . . .
C73 C 0.60226(13) 1.0045(4) 0.8642(3) 0.0486(17) Uani 1 1 d . . . . .
H73 H 0.5902 1.0331 0.8783 0.058 Uiso 1 1 calc R U . . .
C74 C 0.59655(13) 0.9985(4) 0.8071(3) 0.0456(16) Uani 1 1 d . . . . .
H74 H 0.5804 1.0226 0.7822 0.055 Uiso 1 1 calc R U . . .
C75 C 0.61374(12) 0.9579(4) 0.7845(3) 0.0386(15) Uani 1 1 d . . . . .
C76 C 0.60676(12) 0.9518(5) 0.7211(3) 0.0440(16) Uani 1 1 d . . . . .
H76 H 0.6199 0.9103 0.7141 0.053 Uiso 1 1 calc R U . . .
C77 C 0.60897(17) 1.0444(5) 0.6962(3) 0.063(2) Uani 1 1 d . . . . .
H77A H 0.6043 1.0384 0.6552 0.094 Uiso 1 1 calc R U . . .
H77B H 0.5970 1.0878 0.7041 0.094 Uiso 1 1 calc R U . . .
H77C H 0.6270 1.0669 0.7131 0.094 Uiso 1 1 calc R U . . .
C78 C 0.57969(13) 0.9086(6) 0.6920(3) 0.068(2) Uani 1 1 d . . . . .
H78A H 0.5759 0.9058 0.6511 0.103 Uiso 1 1 calc R U . . .
H78B H 0.5795 0.8464 0.7066 0.103 Uiso 1 1 calc R U . . .
H78C H 0.5664 0.9460 0.6995 0.103 Uiso 1 1 calc R U . . .
C79 C 0.66909(13) 0.8891(5) 0.9229(3) 0.0475(17) Uani 1 1 d . . . . .
H79 H 0.6793 0.8631 0.9006 0.057 Uiso 1 1 calc R U . . .
C80 C 0.66343(17) 0.8103(5) 0.9572(3) 0.067(2) Uani 1 1 d . . . . .
H80A H 0.6800 0.7862 0.9837 0.101 Uiso 1 1 calc R U . . .
H80B H 0.6527 0.8330 0.9782 0.101 Uiso 1 1 calc R U . . .
H80C H 0.6540 0.7613 0.9314 0.101 Uiso 1 1 calc R U . . .
C81 C 0.68616(16) 0.9641(6) 0.9622(3) 0.067(2) Uani 1 1 d . . . . .
H81A H 0.6895 1.0134 0.9393 0.100 Uiso 1 1 calc R U . . .
H81B H 0.6770 0.9890 0.9860 0.100 Uiso 1 1 calc R U . . .
H81C H 0.7029 0.9373 0.9863 0.100 Uiso 1 1 calc R U . . .
C82 C 0.74236(12) 0.6943(5) 0.6313(3) 0.0459(16) Uani 1 1 d . . . . .
C83 C 0.74850(13) 0.6405(4) 0.5934(3) 0.0478(17) Uani 1 1 d . . . . .
H83A H 0.7603 0.5905 0.6066 0.057 Uiso 1 1 calc R U . . .
C84 C 0.73776(14) 0.6581(6) 0.5364(3) 0.061(2) Uani 1 1 d . . . . .
H84A H 0.7424 0.6201 0.5108 0.073 Uiso 1 1 calc R U . . .
C85 C 0.72070(14) 0.7286(6) 0.5157(3) 0.060(2) Uani 1 1 d . . . . .
H85A H 0.7129 0.7390 0.4762 0.072 Uiso 1 1 calc R U . . .
C86 C 0.71489(13) 0.7852(5) 0.5540(3) 0.0559(19) Uani 1 1 d . . . . .
H86A H 0.7035 0.8362 0.5404 0.067 Uiso 1 1 calc R U . . .
C87 C 0.72517(12) 0.7687(4) 0.6104(3) 0.0472(17) Uani 1 1 d . . . . .
H87A H 0.7208 0.8075 0.6359 0.057 Uiso 1 1 calc R U . . .
C88 C 0.75331(16) 0.6757(6) 0.6929(3) 0.064(2) Uani 1 1 d . . . . .
H88A H 0.7467 0.7214 0.7129 0.096 Uiso 1 1 calc R U . . .
H88B H 0.7481 0.6142 0.7003 0.096 Uiso 1 1 calc R U . . .
H88C H 0.7725 0.6793 0.7061 0.096 Uiso 1 1 calc R U . . .
C89 C 0.5165(4) 0.0006(13) 0.4358(11) 0.158(7) Uani 0.675(10) 1 d D U P A 1
C90 C 0.5308(5) 0.0822(13) 0.4385(10) 0.145(6) Uani 0.675(10) 1 d D U P A 1
H90 H 0.5231 0.1380 0.4208 0.174 Uiso 0.675(10) 1 calc R U P A 1
C91 C 0.5581(5) 0.0723(12) 0.4708(10) 0.137(6) Uani 0.675(10) 1 d D U P A 1
H91 H 0.5689 0.1249 0.4741 0.164 Uiso 0.675(10) 1 calc R U P A 1
C92 C 0.5706(4) -0.0086(12) 0.4980(9) 0.123(5) Uani 0.675(10) 1 d D U P A 1
H92 H 0.5889 -0.0124 0.5182 0.148 Uiso 0.675(10) 1 calc R U P A 1
C93 C 0.5538(3) -0.0818(11) 0.4927(8) 0.117(5) Uani 0.675(10) 1 d D U P A 1
H93 H 0.5605 -0.1336 0.5163 0.141 Uiso 0.675(10) 1 calc R U P A 1
C94 C 0.5277(4) -0.0863(12) 0.4556(9) 0.141(6) Uani 0.675(10) 1 d D U P A 1
H94 H 0.5184 -0.1425 0.4447 0.169 Uiso 0.675(10) 1 calc R U P A 1
C95 C 0.4866(4) -0.0047(18) 0.4081(12) 0.213(12) Uani 0.675(10) 1 d D U P A 1
H95A H 0.4796 0.0565 0.3950 0.320 Uiso 0.675(10) 1 calc R U P A 1
H95B H 0.4819 -0.0469 0.3758 0.320 Uiso 0.675(10) 1 calc R U P A 1
H95C H 0.4792 -0.0272 0.4357 0.320 Uiso 0.675(10) 1 calc R U P A 1
C89' C 0.5170(7) -0.033(3) 0.4314(14) 0.147(9) Uani 0.325(10) 1 d D U P A 2
C90' C 0.5251(8) 0.032(3) 0.3999(15) 0.156(9) Uani 0.325(10) 1 d D U P A 2
H90' H 0.5144 0.0635 0.3671 0.187 Uiso 0.325(10) 1 calc R U P A 2
C91' C 0.5530(8) 0.040(3) 0.4270(17) 0.153(8) Uani 0.325(10) 1 d D U P A 2
H91' H 0.5633 0.0461 0.4038 0.184 Uiso 0.325(10) 1 calc R U P A 2
C92' C 0.5659(8) 0.040(4) 0.4860(18) 0.144(9) Uani 0.325(10) 1 d D U P A 2
H92' H 0.5827 0.0661 0.5042 0.173 Uiso 0.325(10) 1 calc R U P A 2
C93' C 0.5518(8) -0.003(3) 0.5152(15) 0.155(9) Uani 0.325(10) 1 d D U P A 2
H93' H 0.5610 -0.0189 0.5535 0.186 Uiso 0.325(10) 1 calc R U P A 2
C94' C 0.5247(8) -0.023(3) 0.4920(14) 0.158(9) Uani 0.325(10) 1 d D U P A 2
H94' H 0.5135 -0.0301 0.5131 0.189 Uiso 0.325(10) 1 calc R U P A 2
C95' C 0.4934(8) -0.093(3) 0.402(2) 0.196(17) Uani 0.325(10) 1 d D U P A 2
H95D H 0.4903 -0.1336 0.4299 0.294 Uiso 0.325(10) 1 calc R U P A 2
H95E H 0.4780 -0.0535 0.3850 0.294 Uiso 0.325(10) 1 calc R U P A 2
H95F H 0.4966 -0.1291 0.3727 0.294 Uiso 0.325(10) 1 calc R U P A 2
C96 C 0.5000 0.9439(9) 0.7500 0.093(4) Uani 1 2 d DS T P . .
C97 C 0.5225(2) 0.9913(8) 0.7786(8) 0.191(9) Uani 1 1 d D . . . .
H97 H 0.5387 0.9596 0.7919 0.229 Uiso 1 1 calc R U . . .
C98 C 0.5219(4) 1.0860(10) 0.7886(13) 0.335(19) Uani 1 1 d D . . . .
H98 H 0.5352 1.1142 0.8194 0.402 Uiso 1 1 calc R U . . .
C99 C 0.5000 1.141(2) 0.7500 0.42(4) Uani 1 2 d DS T P . .
H99 H 0.5000 1.2060 0.7500 0.508 Uiso 1 2 calc R U P . .
C100 C 0.5000 0.8427(9) 0.7500 0.108(5) Uani 1 2 d DS T P . .
H10A H 0.5176 0.8203 0.7724 0.162 Uiso 0.5 1 calc R U P . .
H10B H 0.4874 0.8203 0.7666 0.162 Uiso 0.5 1 calc R U P . .
H10C H 0.4950 0.8203 0.7111 0.162 Uiso 0.5 1 calc R U P . .
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'
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'
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
H1 Si1 C1 97(2) .
H1 Si1 S2 108(2) .
C1 Si1 S2 108.65(18) .
H1 Si1 Si2 112(2) .
C1 Si1 Si2 123.89(18) .
S2 Si1 Si2 106.57(9) .
C30 Si2 S4 98.50(18) .
C30 Si2 Si1 77.33(17) .
S4 Si2 Si1 93.40(8) .
C29 S2 Si1 83.0(2) .
C56 S4 Si2 102.0(2) .
C1 N1 C2 109.9(5) .
C1 N1 C16 124.7(4) .
C2 N1 C16 124.8(5) .
C1 N2 C3 109.3(5) .
C1 N2 C4 125.7(5) .
C3 N2 C4 124.2(5) .
C28 N3 C29 109.3(4) .
C28 N3 C43 124.3(4) .
C29 N3 C43 126.4(5) .
C28 N4 C30 112.7(4) .
C28 N4 C31 124.4(4) .
C30 N4 C31 122.5(4) .
C55 N5 C56 110.3(5) .
C55 N5 C70 123.1(5) .
C56 N5 C70 126.2(5) .
C55 N6 C57 109.8(5) .
C55 N6 C58 123.2(5) .
C57 N6 C58 127.0(5) .
N2 C1 N1 106.2(5) .
N2 C1 Si1 133.1(4) .
N1 C1 Si1 120.6(4) .
C3 C2 N1 106.9(5) .
C2 C3 N2 107.6(5) .
C9 C4 C5 124.6(6) .
C9 C4 N2 118.0(5) .
C5 C4 N2 117.3(5) .
C6 C5 C4 116.2(6) .
C6 C5 C13 120.5(6) .
C4 C5 C13 123.4(5) .
C5 C6 C7 121.1(6) .
C8 C7 C6 121.0(6) .
C7 C8 C9 121.1(6) .
C4 C9 C8 116.0(6) .
C4 C9 C10 122.8(5) .
C8 C9 C10 121.2(6) .
C9 C10 C11 112.9(6) .
C9 C10 C12 109.3(5) .
C11 C10 C12 112.6(6) .
C5 C13 C15 110.7(6) .
C5 C13 C14 112.3(5) .
C15 C13 C14 110.4(6) .
C17 C16 C21 123.6(5) .
C17 C16 N1 119.3(5) .
C21 C16 N1 117.1(5) .
C18 C17 C16 117.0(5) .
C18 C17 C25 120.8(5) .
C16 C17 C25 122.1(5) .
C19 C18 C17 121.0(6) .
C18 C19 C20 120.5(6) .
C19 C20 C21 121.7(6) .
C20 C21 C16 116.1(6) .
C20 C21 C22 120.8(5) .
C16 C21 C22 123.0(5) .
C23 C22 C21 109.6(5) .
C23 C22 C24 110.2(6) .
C21 C22 C24 114.0(5) .
C27 C25 C26 110.3(5) .
C27 C25 C17 110.2(5) .
C26 C25 C17 113.1(5) .
N4 C28 N3 104.3(5) .
N4 C28 S1 129.2(4) .
N3 C28 S1 126.5(4) .
C30 C29 N3 109.3(5) .
C30 C29 S2 127.9(5) .
N3 C29 S2 122.7(4) .
C29 C30 N4 104.4(5) .
C29 C30 Si2 127.4(4) .
N4 C30 Si2 127.4(4) .
C36 C31 C32 124.4(5) .
C36 C31 N4 118.3(5) .
C32 C31 N4 117.1(5) .
C31 C32 C33 115.3(6) .
C31 C32 C40 122.5(5) .
C33 C32 C40 122.1(6) .
C34 C33 C32 121.2(6) .
C33 C34 C35 121.7(6) .
C34 C35 C36 121.0(6) .
C31 C36 C35 116.3(6) .
C31 C36 C37 121.7(5) .
C35 C36 C37 122.0(6) .
C39 C37 C36 113.0(5) .
C39 C37 C38 111.1(6) .
C36 C37 C38 110.8(5) .
C32 C40 C41 111.2(5) .
C32 C40 C42 113.8(5) .
C41 C40 C42 110.2(6) .
C48 C43 C44 124.2(5) .
C48 C43 N3 117.8(6) .
C44 C43 N3 117.9(5) .
C43 C44 C45 116.7(6) .
C43 C44 C52 122.6(6) .
C45 C44 C52 120.7(6) .
C46 C45 C44 121.1(6) .
C47 C46 C45 121.0(6) .
C46 C47 C48 120.8(6) .
C43 C48 C47 116.2(6) .
C43 C48 C49 122.6(5) .
C47 C48 C49 121.3(6) .
C51 C49 C48 111.9(6) .
C51 C49 C50 110.2(7) .
C48 C49 C50 112.5(6) .
C54 C52 C44 111.2(7) .
C54 C52 C53 110.6(7) .
C44 C52 C53 113.4(6) .
N5 C55 N6 105.4(5) .
N5 C55 S3 127.4(4) .
N6 C55 S3 127.1(4) .
C57 C56 N5 105.9(5) .
C57 C56 S4 135.0(5) .
N5 C56 S4 119.0(4) .
C56 C57 N6 108.5(5) .
C63 C58 C59 123.4(5) .
C63 C58 N6 118.5(5) .
C59 C58 N6 118.1(5) .
C60 C59 C58 116.5(6) .
C60 C59 C67 120.0(6) .
C58 C59 C67 123.6(5) .
C61 C60 C59 122.2(6) .
C60 C61 C62 119.6(6) .
C63 C62 C61 121.3(6) .
C58 C63 C62 117.1(6) .
C58 C63 C64 122.1(5) .
C62 C63 C64 120.7(5) .
C65 C64 C63 110.8(5) .
C65 C64 C66 109.6(6) .
C63 C64 C66 114.4(5) .
C59 C67 C68 111.6(5) .
C59 C67 C69 110.0(5) .
C68 C67 C69 111.2(6) .
C71 C70 C75 122.7(5) .
C71 C70 N5 119.9(5) .
C75 C70 N5 117.4(5) .
C70 C71 C72 118.6(6) .
C70 C71 C79 122.4(5) .
C72 C71 C79 119.0(6) .
C73 C72 C71 119.9(6) .
C74 C73 C72 120.5(6) .
C73 C74 C75 121.8(6) .
C74 C75 C70 116.5(6) .
C74 C75 C76 120.5(6) .
C70 C75 C76 123.0(5) .
C75 C76 C77 111.3(5) .
C75 C76 C78 111.8(6) .
C77 C76 C78 111.8(6) .
C80 C79 C71 111.1(6) .
C80 C79 C81 111.2(6) .
C71 C79 C81 111.8(6) .
C83 C82 C87 118.3(7) .
C83 C82 C88 121.6(7) .
C87 C82 C88 120.1(7) .
C82 C83 C84 120.6(7) .
C85 C84 C83 121.5(7) .
C84 C85 C86 118.3(7) .
C87 C86 C85 121.0(7) .
C86 C87 C82 120.2(7) .
C94 C89 C90 125.1(18) .
C94 C89 C95 111.8(18) .
C90 C89 C95 123.0(18) .
C89 C90 C91 112.9(17) .
C92 C91 C90 126(2) .
C91 C92 C93 114.0(19) .
C92 C93 C94 125.7(18) .
C89 C94 C93 113.7(18) .
C90' C89' C94' 120(3) .
C90' C89' C95' 120(3) .
C94' C89' C95' 117(3) .
C91' C90' C89' 106(2) .
C90' C91' C92' 124(3) .
C93' C92' C91' 114(3) .
C94' C93' C92' 125(3) .
C93' C94' C89' 109(3) .
C97 C96 C97 119.5(15) 2_656
C97 C96 C100 120.3(7) 2_656
C97 C96 C100 120.3(7) .
C98 C97 C96 121.0(13) .
C97 C98 C99 118(2) .
C98 C99 C98 115(2) 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 H1 1.441(19) .
Si1 C1 1.909(6) .
Si1 S2 2.183(2) .
Si1 Si2 2.349(2) .
Si2 C30 1.941(6) .
Si2 S4 2.263(2) .
S1 C28 1.669(6) .
S2 C29 1.768(6) .
S3 C55 1.675(6) .
S4 C56 1.752(6) .
N1 C1 1.345(7) .
N1 C2 1.374(7) .
N1 C16 1.454(7) .
N2 C1 1.340(7) .
N2 C3 1.381(7) .
N2 C4 1.462(7) .
N3 C28 1.375(7) .
N3 C29 1.388(7) .
N3 C43 1.444(7) .
N4 C28 1.368(7) .
N4 C30 1.386(7) .
N4 C31 1.443(7) .
N5 C55 1.362(7) .
N5 C56 1.407(7) .
N5 C70 1.440(7) .
N6 C55 1.367(7) .
N6 C57 1.381(7) .
N6 C58 1.447(7) .
C2 C3 1.330(8) .
C4 C9 1.398(9) .
C4 C5 1.403(9) .
C5 C6 1.382(9) .
C5 C13 1.496(9) .
C6 C7 1.402(10) .
C7 C8 1.358(10) .
C8 C9 1.409(8) .
C9 C10 1.505(9) .
C10 C11 1.509(9) .
C10 C12 1.515(10) .
C13 C15 1.521(9) .
C13 C14 1.522(9) .
C16 C17 1.384(8) .
C16 C21 1.409(8) .
C17 C18 1.393(8) .
C17 C25 1.532(8) .
C18 C19 1.365(9) .
C19 C20 1.380(9) .
C20 C21 1.381(8) .
C21 C22 1.514(8) .
C22 C23 1.512(9) .
C22 C24 1.518(9) .
C25 C27 1.508(8) .
C25 C26 1.522(8) .
C29 C30 1.364(7) .
C31 C36 1.398(8) .
C31 C32 1.404(9) .
C32 C33 1.419(8) .
C32 C40 1.490(9) .
C33 C34 1.357(10) .
C34 C35 1.369(9) .
C35 C36 1.400(8) .
C36 C37 1.528(9) .
C37 C39 1.520(9) .
C37 C38 1.539(9) .
C40 C41 1.511(9) .
C40 C42 1.532(9) .
C43 C48 1.377(8) .
C43 C44 1.395(9) .
C44 C45 1.387(8) .
C44 C52 1.501(9) .
C45 C46 1.368(9) .
C46 C47 1.366(10) .
C47 C48 1.413(8) .
C48 C49 1.513(9) .
C49 C51 1.503(10) .
C49 C50 1.532(9) .
C52 C54 1.479(12) .
C52 C53 1.531(10) .
C56 C57 1.345(8) .
C58 C63 1.390(8) .
C58 C59 1.407(8) .
C59 C60 1.401(8) .
C59 C67 1.514(9) .
C60 C61 1.367(9) .
C61 C62 1.394(9) .
C62 C63 1.401(8) .
C63 C64 1.517(8) .
C64 C65 1.515(9) .
C64 C66 1.512(9) .
C67 C68 1.525(9) .
C67 C69 1.538(9) .
C70 C71 1.364(8) .
C70 C75 1.421(8) .
C71 C72 1.406(8) .
C71 C79 1.530(9) .
C72 C73 1.385(9) .
C73 C74 1.367(9) .
C74 C75 1.392(8) .
C75 C76 1.511(9) .
C76 C77 1.511(10) .
C76 C78 1.533(9) .
C79 C80 1.533(10) .
C79 C81 1.546(10) .
C82 C83 1.368(9) .
C82 C87 1.408(9) .
C82 C88 1.481(10) .
C83 C84 1.374(10) .
C84 C85 1.360(11) .
C85 C86 1.390(10) .
C86 C87 1.356(10) .
C89 C94 1.418(14) .
C89 C90 1.410(16) .
C89 C95 1.533(16) .
C90 C91 1.433(16) .
C91 C92 1.412(15) .
C92 C93 1.383(15) .
C93 C94 1.401(15) .
C89' C90' 1.41(2) .
C89' C94' 1.446(16) .
C89' C95' 1.51(2) .
C90' C91' 1.43(2) .
C91' C92' 1.41(2) .
C92' C93' 1.38(2) .
C93' C94' 1.42(2) .
C96 C97 1.369(11) 2_656
C96 C97 1.369(11) .
C96 C100 1.473(14) .
C97 C98 1.405(14) .
C98 C99 1.478(16) .
C99 C98 1.478(16) 2_656
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_4
C3 N2 C1 N1 0.0(6) . .
C4 N2 C1 N1 -170.8(5) . .
C3 N2 C1 Si1 -179.8(4) . .
C4 N2 C1 Si1 9.3(9) . .
C2 N1 C1 N2 0.0(6) . .
C16 N1 C1 N2 172.1(5) . .
C2 N1 C1 Si1 179.8(4) . .
C16 N1 C1 Si1 -8.0(7) . .
C1 N1 C2 C3 0.1(7) . .
C16 N1 C2 C3 -172.1(5) . .
N1 C2 C3 N2 0.0(7) . .
C1 N2 C3 C2 0.0(7) . .
C4 N2 C3 C2 171.0(5) . .
C1 N2 C4 C9 -90.8(7) . .
C3 N2 C4 C9 99.7(7) . .
C1 N2 C4 C5 89.5(7) . .
C3 N2 C4 C5 -80.1(7) . .
C9 C4 C5 C6 1.4(9) . .
N2 C4 C5 C6 -178.9(5) . .
C9 C4 C5 C13 -178.7(6) . .
N2 C4 C5 C13 1.0(8) . .
C4 C5 C6 C7 -0.3(9) . .
C13 C5 C6 C7 179.7(6) . .
C5 C6 C7 C8 -1.3(10) . .
C6 C7 C8 C9 2.0(10) . .
C5 C4 C9 C8 -0.8(9) . .
N2 C4 C9 C8 179.5(5) . .
C5 C4 C9 C10 176.5(6) . .
N2 C4 C9 C10 -3.2(8) . .
C7 C8 C9 C4 -0.9(9) . .
C7 C8 C9 C10 -178.3(6) . .
C4 C9 C10 C11 145.9(6) . .
C8 C9 C10 C11 -37.0(8) . .
C4 C9 C10 C12 -88.0(7) . .
C8 C9 C10 C12 89.1(7) . .
C6 C5 C13 C15 72.6(8) . .
C4 C5 C13 C15 -107.3(7) . .
C6 C5 C13 C14 -51.2(8) . .
C4 C5 C13 C14 128.8(6) . .
C1 N1 C16 C17 105.0(6) . .
C2 N1 C16 C17 -84.0(7) . .
C1 N1 C16 C21 -76.9(7) . .
C2 N1 C16 C21 94.1(7) . .
C21 C16 C17 C18 1.1(9) . .
N1 C16 C17 C18 179.1(5) . .
C21 C16 C17 C25 -177.2(5) . .
N1 C16 C17 C25 0.7(8) . .
C16 C17 C18 C19 -0.9(9) . .
C25 C17 C18 C19 177.5(6) . .
C17 C18 C19 C20 0.9(10) . .
C18 C19 C20 C21 -1.0(10) . .
C19 C20 C21 C16 1.1(9) . .
C19 C20 C21 C22 -174.5(6) . .
C17 C16 C21 C20 -1.2(9) . .
N1 C16 C21 C20 -179.2(5) . .
C17 C16 C21 C22 174.2(5) . .
N1 C16 C21 C22 -3.8(8) . .
C20 C21 C22 C23 76.3(7) . .
C16 C21 C22 C23 -99.0(7) . .
C20 C21 C22 C24 -47.7(8) . .
C16 C21 C22 C24 137.1(6) . .
C18 C17 C25 C27 -82.9(7) . .
C16 C17 C25 C27 95.4(7) . .
C18 C17 C25 C26 41.1(7) . .
C16 C17 C25 C26 -140.6(6) . .
C30 N4 C28 N3 -0.3(6) . .
C31 N4 C28 N3 172.7(5) . .
C30 N4 C28 S1 -179.9(5) . .
C31 N4 C28 S1 -7.0(9) . .
C29 N3 C28 N4 -0.6(6) . .
C43 N3 C28 N4 178.1(5) . .
C29 N3 C28 S1 179.1(5) . .
C43 N3 C28 S1 -2.2(9) . .
C28 N3 C29 C30 1.3(7) . .
C43 N3 C29 C30 -177.4(5) . .
C28 N3 C29 S2 -175.3(4) . .
C43 N3 C29 S2 6.0(8) . .
Si1 S2 C29 C30 -30.1(5) . .
Si1 S2 C29 N3 145.7(5) . .
N3 C29 C30 N4 -1.3(6) . .
S2 C29 C30 N4 175.0(4) . .
N3 C29 C30 Si2 -171.9(4) . .
S2 C29 C30 Si2 4.5(8) . .
C28 N4 C30 C29 1.0(6) . .
C31 N4 C30 C29 -172.1(5) . .
C28 N4 C30 Si2 171.5(4) . .
C31 N4 C30 Si2 -1.6(8) . .
C28 N4 C31 C36 86.5(7) . .
C30 N4 C31 C36 -101.2(6) . .
C28 N4 C31 C32 -98.3(7) . .
C30 N4 C31 C32 73.9(7) . .
C36 C31 C32 C33 2.2(8) . .
N4 C31 C32 C33 -172.6(5) . .
C36 C31 C32 C40 -174.5(5) . .
N4 C31 C32 C40 10.7(8) . .
C31 C32 C33 C34 1.1(9) . .
C40 C32 C33 C34 177.8(6) . .
C32 C33 C34 C35 -2.4(10) . .
C33 C34 C35 C36 0.4(9) . .
C32 C31 C36 C35 -4.0(8) . .
N4 C31 C36 C35 170.8(5) . .
C32 C31 C36 C37 175.9(5) . .
N4 C31 C36 C37 -9.3(8) . .
C34 C35 C36 C31 2.6(8) . .
C34 C35 C36 C37 -177.3(5) . .
C31 C36 C37 C39 -147.8(6) . .
C35 C36 C37 C39 32.1(8) . .
C31 C36 C37 C38 86.8(7) . .
C35 C36 C37 C38 -93.3(7) . .
C31 C32 C40 C41 93.9(7) . .
C33 C32 C40 C41 -82.6(7) . .
C31 C32 C40 C42 -140.9(6) . .
C33 C32 C40 C42 42.6(8) . .
C28 N3 C43 C48 -98.9(7) . .
C29 N3 C43 C48 79.6(7) . .
C28 N3 C43 C44 81.3(7) . .
C29 N3 C43 C44 -100.2(7) . .
C48 C43 C44 C45 1.8(9) . .
N3 C43 C44 C45 -178.4(5) . .
C48 C43 C44 C52 -178.2(6) . .
N3 C43 C44 C52 1.7(9) . .
C43 C44 C45 C46 0.5(9) . .
C52 C44 C45 C46 -179.6(6) . .
C44 C45 C46 C47 -1.4(10) . .
C45 C46 C47 C48 0.1(10) . .
C44 C43 C48 C47 -2.9(9) . .
N3 C43 C48 C47 177.2(5) . .
C44 C43 C48 C49 177.9(6) . .
N3 C43 C48 C49 -1.9(8) . .
C46 C47 C48 C43 1.9(9) . .
C46 C47 C48 C49 -178.9(6) . .
C43 C48 C49 C51 107.1(7) . .
C47 C48 C49 C51 -72.0(8) . .
C43 C48 C49 C50 -128.1(7) . .
C47 C48 C49 C50 52.8(8) . .
C43 C44 C52 C54 107.6(8) . .
C45 C44 C52 C54 -72.4(9) . .
C43 C44 C52 C53 -127.0(7) . .
C45 C44 C52 C53 53.0(9) . .
C56 N5 C55 N6 -0.8(6) . .
C70 N5 C55 N6 -174.1(5) . .
C56 N5 C55 S3 -177.9(4) . .
C70 N5 C55 S3 8.9(8) . .
C57 N6 C55 N5 1.1(6) . .
C58 N6 C55 N5 -178.4(5) . .
C57 N6 C55 S3 178.2(4) . .
C58 N6 C55 S3 -1.3(8) . .
C55 N5 C56 C57 0.2(6) . .
C70 N5 C56 C57 173.2(5) . .
C55 N5 C56 S4 -179.3(4) . .
C70 N5 C56 S4 -6.3(8) . .
Si2 S4 C56 C57 9.5(7) . .
Si2 S4 C56 N5 -171.1(4) . .
N5 C56 C57 N6 0.5(6) . .
S4 C56 C57 N6 179.9(5) . .
C55 N6 C57 C56 -1.1(6) . .
C58 N6 C57 C56 178.4(5) . .
C55 N6 C58 C63 101.6(6) . .
C57 N6 C58 C63 -77.8(7) . .
C55 N6 C58 C59 -77.2(7) . .
C57 N6 C58 C59 103.4(7) . .
C63 C58 C59 C60 -0.8(9) . .
N6 C58 C59 C60 177.9(5) . .
C63 C58 C59 C67 178.6(6) . .
N6 C58 C59 C67 -2.7(8) . .
C58 C59 C60 C61 -0.4(9) . .
C67 C59 C60 C61 -179.9(6) . .
C59 C60 C61 C62 1.5(10) . .
C60 C61 C62 C63 -1.3(10) . .
C59 C58 C63 C62 0.9(9) . .
N6 C58 C63 C62 -177.8(5) . .
C59 C58 C63 C64 177.7(5) . .
N6 C58 C63 C64 -1.0(8) . .
C61 C62 C63 C58 0.1(9) . .
C61 C62 C63 C64 -176.7(6) . .
C58 C63 C64 C65 -85.8(7) . .
C62 C63 C64 C65 90.9(7) . .
C58 C63 C64 C66 149.7(6) . .
C62 C63 C64 C66 -33.6(8) . .
C60 C59 C67 C68 -60.4(8) . .
C58 C59 C67 C68 120.2(7) . .
C60 C59 C67 C69 63.6(7) . .
C58 C59 C67 C69 -115.8(6) . .
C55 N5 C70 C71 -84.5(7) . .
C56 N5 C70 C71 103.3(7) . .
C55 N5 C70 C75 93.6(7) . .
C56 N5 C70 C75 -78.6(7) . .
C75 C70 C71 C72 -0.2(9) . .
N5 C70 C71 C72 177.8(5) . .
C75 C70 C71 C79 177.9(6) . .
N5 C70 C71 C79 -4.2(9) . .
C70 C71 C72 C73 -1.1(10) . .
C79 C71 C72 C73 -179.2(6) . .
C71 C72 C73 C74 1.5(10) . .
C72 C73 C74 C75 -0.6(10) . .
C73 C74 C75 C70 -0.7(9) . .
C73 C74 C75 C76 179.6(6) . .
C71 C70 C75 C74 1.1(9) . .
N5 C70 C75 C74 -177.0(5) . .
C71 C70 C75 C76 -179.2(6) . .
N5 C70 C75 C76 2.7(8) . .
C74 C75 C76 C77 73.7(8) . .
C70 C75 C76 C77 -106.0(7) . .
C74 C75 C76 C78 -52.1(8) . .
C70 C75 C76 C78 128.2(7) . .
C70 C71 C79 C80 -115.9(7) . .
C72 C71 C79 C80 62.1(8) . .
C70 C71 C79 C81 119.1(7) . .
C72 C71 C79 C81 -62.8(8) . .
C87 C82 C83 C84 -1.1(9) . .
C88 C82 C83 C84 178.9(6) . .
C82 C83 C84 C85 -0.4(11) . .
C83 C84 C85 C86 2.1(11) . .
C84 C85 C86 C87 -2.4(11) . .
C85 C86 C87 C82 1.0(10) . .
C83 C82 C87 C86 0.7(9) . .
C88 C82 C87 C86 -179.3(6) . .
C94 C89 C90 C91 -8(4) . .
C95 C89 C90 C91 175(2) . .
C89 C90 C91 C92 0(4) . .
C90 C91 C92 C93 -2(3) . .
C91 C92 C93 C94 12(3) . .
C90 C89 C94 C93 17(4) . .
C95 C89 C94 C93 -166(2) . .
C92 C93 C94 C89 -19(3) . .
C94' C89' C90' C91' 51(5) . .
C95' C89' C90' C91' -150(4) . .
C89' C90' C91' C92' -39(6) . .
C90' C91' C92' C93' 23(7) . .
C91' C92' C93' C94' -16(8) . .
C92' C93' C94' C89' 25(7) . .
C90' C89' C94' C93' -46(5) . .
C95' C89' C94' C93' 154(4) . .
C97 C96 C97 C98 12.7(19) 2_656 .
C100 C96 C97 C98 -167.3(19) . .
C96 C97 C98 C99 -25(4) . .
C97 C98 C99 C98 11.7(16) . 2_656
