#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:18:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348675.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_4348675
loop_
_publ_author_name
'Lutters, Dennis'
'Merk, Anastasia'
'Schmidtmann, Marc'
'Müller, Thomas'
_publ_section_title
;
 The Silicon Version of Phosphine Chalcogenides: Synthesis and Bonding
 Analysis of Stabilized Heavy Silaaldehydes.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9026
_journal_page_last               9032
_journal_paper_doi               10.1021/acs.inorgchem.6b01510
_journal_volume                  55
_journal_year                    2016
_chemical_formula_structural     'SiHS(C7H12N2)(C36H49) *0.5C14H10 *1.5C7H8'
_chemical_formula_sum            'C60.5 H79 N2 S Si'
_chemical_formula_weight         894.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.3592(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4030(8)
_cell_length_b                   17.2623(9)
_cell_length_c                   20.5674(11)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.29
_cell_volume                     5219.6(5)
_computing_cell_refinement       'Bruker SAINT V8.34A'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT V8.34A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            158672
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.462
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         11527
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0611
_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)+(0.0900P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8859
_reflns_number_total             11527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01510_si_003.cif
_cod_data_source_block           dlp157
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C60.50 H79 N2 S Si'
_cod_database_code               4348675
_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   0.959
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.43701(4) 0.46431(3) 0.25457(3) 0.02341(14) Uani 1 1 d . . . . .
H1 H 0.5248(19) 0.4596(17) 0.3120(15) 0.045(8) Uiso 1 1 d . . . . .
S1 S 0.36722(4) 0.36376(3) 0.24296(3) 0.03672(16) Uani 1 1 d . . . . .
N1 N 0.29629(12) 0.54603(11) 0.30177(9) 0.0280(4) Uani 1 1 d . . . . .
N2 N 0.42815(13) 0.59878(11) 0.33760(10) 0.0296(4) Uani 1 1 d . . . . .
C1 C 0.38073(14) 0.54328(13) 0.29518(11) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.29104(17) 0.60199(15) 0.34847(12) 0.0356(5) Uani 1 1 d . . . . .
C3 C 0.37428(18) 0.63459(14) 0.37177(12) 0.0356(5) Uani 1 1 d . . . . .
C4 C 0.21866(15) 0.49862(16) 0.26473(13) 0.0360(5) Uani 1 1 d . . . . .
H4A H 0.1716 0.5319 0.2352 0.054 Uiso 1 1 calc R U . . .
H4B H 0.1939 0.4718 0.2973 0.054 Uiso 1 1 calc R U . . .
H4C H 0.2384 0.4604 0.2369 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2045(2) 0.6218(2) 0.36324(15) 0.0533(8) Uani 1 1 d . . . . .
H5A H 0.1604 0.6418 0.3218 0.080 Uiso 1 1 calc R U . . .
H5B H 0.2165 0.6613 0.3990 0.080 Uiso 1 1 calc R U . . .
H5C H 0.1799 0.5752 0.3786 0.080 Uiso 1 1 calc R U . . .
C6 C 0.4091(2) 0.69758(17) 0.42186(15) 0.0505(7) Uani 1 1 d . . . . .
H6A H 0.4638 0.6797 0.4569 0.076 Uiso 1 1 calc R U . . .
H6B H 0.3624 0.7118 0.4432 0.076 Uiso 1 1 calc R U . . .
H6C H 0.4242 0.7428 0.3985 0.076 Uiso 1 1 calc R U . . .
C7 C 0.52225(16) 0.62072(15) 0.34539(14) 0.0378(6) Uani 1 1 d . . . . .
H7A H 0.5611 0.6035 0.3900 0.057 Uiso 1 1 calc R U . . .
H7B H 0.5264 0.6772 0.3420 0.057 Uiso 1 1 calc R U . . .
H7C H 0.5424 0.5962 0.3094 0.057 Uiso 1 1 calc R U . . .
C8 C 0.46594(12) 0.50752(11) 0.17827(10) 0.0194(4) Uani 1 1 d . . . . .
C9 C 0.55176(13) 0.48838(11) 0.16986(11) 0.0204(4) Uani 1 1 d . . . . .
C10 C 0.57610(13) 0.51584(12) 0.11400(11) 0.0240(4) Uani 1 1 d . . . . .
H10 H 0.6340 0.5029 0.1095 0.029 Uiso 1 1 calc R U . . .
C11 C 0.51748(14) 0.56161(12) 0.06503(11) 0.0243(4) Uani 1 1 d . . . . .
H11 H 0.5348 0.5802 0.0272 0.029 Uiso 1 1 calc R U . . .
C12 C 0.43282(13) 0.58003(12) 0.07193(11) 0.0232(4) Uani 1 1 d . . . . .
H12 H 0.3921 0.6111 0.0382 0.028 Uiso 1 1 calc R U . . .
C13 C 0.40635(13) 0.55377(11) 0.12743(10) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.31069(13) 0.57453(12) 0.12645(10) 0.0212(4) Uani 1 1 d . . . . .
C15 C 0.23847(13) 0.52572(12) 0.09156(11) 0.0233(4) Uani 1 1 d . . . . .
C16 C 0.14921(13) 0.54897(13) 0.08516(11) 0.0262(4) Uani 1 1 d . . . . .
H16 H 0.1004 0.5165 0.0611 0.031 Uiso 1 1 calc R U . . .
C17 C 0.12933(13) 0.61765(14) 0.11262(11) 0.0272(5) Uani 1 1 d . . . . .
C18 C 0.20124(14) 0.66516(13) 0.14649(11) 0.0269(4) Uani 1 1 d . . . . .
H18 H 0.1888 0.7121 0.1661 0.032 Uiso 1 1 calc R U . . .
C19 C 0.29156(13) 0.64578(12) 0.15259(11) 0.0234(4) Uani 1 1 d . . . . .
C20 C 0.25528(14) 0.45194(13) 0.05630(12) 0.0287(5) Uani 1 1 d . . . . .
H20 H 0.3210 0.4381 0.0758 0.034 Uiso 1 1 calc R U . . .
C21 C 0.19925(17) 0.38285(14) 0.06722(14) 0.0357(5) Uani 1 1 d . . . . .
H21A H 0.2106 0.3743 0.1162 0.054 Uiso 1 1 calc R U . . .
H21B H 0.2168 0.3365 0.0466 0.054 Uiso 1 1 calc R U . . .
H21C H 0.1345 0.3934 0.0459 0.054 Uiso 1 1 calc R U . . .
C22 C 0.23738(19) 0.46743(16) -0.02011(13) 0.0408(6) Uani 1 1 d . . . . .
H22A H 0.1730 0.4799 -0.0409 0.061 Uiso 1 1 calc R U . . .
H22B H 0.2529 0.4212 -0.0420 0.061 Uiso 1 1 calc R U . . .
H22C H 0.2749 0.5111 -0.0263 0.061 Uiso 1 1 calc R U . . .
C23 C 0.03116(14) 0.64080(15) 0.10485(12) 0.0342(5) Uani 1 1 d . . . . .
H23 H -0.0090 0.6090 0.0672 0.041 Uiso 1 1 calc R U . . .
C24 C 0.00485(18) 0.6238(2) 0.16874(17) 0.0514(8) Uani 1 1 d . . . . .
H24A H 0.0145 0.5687 0.1800 0.077 Uiso 1 1 calc R U . . .
H24B H -0.0594 0.6367 0.1610 0.077 Uiso 1 1 calc R U . . .
H24C H 0.0425 0.6549 0.2065 0.077 Uiso 1 1 calc R U . . .
C25 C 0.01235(19) 0.7249(2) 0.08590(17) 0.0553(8) Uani 1 1 d . . . . .
H25A H 0.0450 0.7576 0.1244 0.083 Uiso 1 1 calc R U . . .
H25B H -0.0531 0.7348 0.0747 0.083 Uiso 1 1 calc R U . . .
H25C H 0.0329 0.7369 0.0463 0.083 Uiso 1 1 calc R U . . .
C26 C 0.36621(14) 0.70449(13) 0.18359(12) 0.0295(5) Uani 1 1 d . . . . .
H26 H 0.4238 0.6754 0.2051 0.035 Uiso 1 1 calc R U . . .
C27 C 0.34656(17) 0.75563(14) 0.23811(13) 0.0359(5) Uani 1 1 d . . . . .
H27A H 0.2998 0.7938 0.2164 0.054 Uiso 1 1 calc R U . . .
H27B H 0.4024 0.7825 0.2637 0.054 Uiso 1 1 calc R U . . .
H27C H 0.3249 0.7234 0.2693 0.054 Uiso 1 1 calc R U . . .
C28 C 0.38198(18) 0.75726(15) 0.12827(14) 0.0397(6) Uani 1 1 d . . . . .
H28A H 0.4031 0.7261 0.0961 0.060 Uiso 1 1 calc R U . . .
H28B H 0.4280 0.7962 0.1494 0.060 Uiso 1 1 calc R U . . .
H28C H 0.3249 0.7831 0.1039 0.060 Uiso 1 1 calc R U . . .
C29 C 0.61861(13) 0.43690(12) 0.21955(11) 0.0239(4) Uani 1 1 d . . . . .
C30 C 0.69298(14) 0.46996(14) 0.26894(12) 0.0303(5) Uani 1 1 d . . . . .
C31 C 0.75014(16) 0.42205(18) 0.31821(13) 0.0414(6) Uani 1 1 d . . . . .
H31 H 0.7997 0.4445 0.3522 0.050 Uiso 1 1 calc R U . . .
C32 C 0.73664(19) 0.34331(19) 0.31885(14) 0.0486(7) Uani 1 1 d . . . . .
C33 C 0.66641(19) 0.31140(16) 0.26675(14) 0.0421(6) Uani 1 1 d . . . . .
H33 H 0.6584 0.2568 0.2654 0.050 Uiso 1 1 calc R U . . .
C34 C 0.60709(15) 0.35629(13) 0.21623(12) 0.0282(5) Uani 1 1 d . . . . .
C35 C 0.71626(16) 0.55582(16) 0.26758(14) 0.0393(6) Uani 1 1 d . . . . .
H35 H 0.6603 0.5833 0.2399 0.047 Uiso 1 1 calc R U . . .
C36 C 0.74783(18) 0.5948(2) 0.33741(16) 0.0520(7) Uani 1 1 d . . . . .
H36A H 0.7047 0.5831 0.3627 0.078 Uiso 1 1 calc R U . . .
H36B H 0.7509 0.6510 0.3315 0.078 Uiso 1 1 calc R U . . .
H36C H 0.8082 0.5752 0.3627 0.078 Uiso 1 1 calc R U . . .
C37 C 0.78982(19) 0.56641(19) 0.23175(17) 0.0519(7) Uani 1 1 d . . . . .
H37A H 0.8456 0.5399 0.2579 0.078 Uiso 1 1 calc R U . . .
H37B H 0.8023 0.6217 0.2287 0.078 Uiso 1 1 calc R U . . .
H37C H 0.7685 0.5443 0.1858 0.078 Uiso 1 1 calc R U . . .
C38A C 0.8093(4) 0.3012(3) 0.3756(2) 0.0342(13) Uani 0.613(14) 1 d . . P A 1
H38A H 0.8508 0.3408 0.4043 0.041 Uiso 0.613(14) 1 calc R U P A 1
C39A C 0.7593(5) 0.2587(5) 0.4200(4) 0.0478(18) Uani 0.613(14) 1 d . . P A 1
H39A H 0.7251 0.2963 0.4384 0.072 Uiso 0.613(14) 1 calc R U P A 1
H39B H 0.8039 0.2323 0.4577 0.072 Uiso 0.613(14) 1 calc R U P A 1
H39C H 0.7173 0.2204 0.3922 0.072 Uiso 0.613(14) 1 calc R U P A 1
C38B C 0.7749(8) 0.2692(7) 0.3692(4) 0.044(3) Uani 0.387(14) 1 d . . P A 2
H38B H 0.7302 0.2256 0.3569 0.052 Uiso 0.387(14) 1 calc R U P A 2
C39B C 0.7859(7) 0.2950(8) 0.4410(5) 0.047(3) Uani 0.387(14) 1 d . . P A 2
H39D H 0.8169 0.2544 0.4728 0.071 Uiso 0.387(14) 1 calc R U P A 2
H39E H 0.7259 0.3048 0.4466 0.071 Uiso 0.387(14) 1 calc R U P A 2
H39F H 0.8222 0.3426 0.4504 0.071 Uiso 0.387(14) 1 calc R U P A 2
C40 C 0.86340(19) 0.24691(19) 0.35071(19) 0.0595(9) Uani 1 1 d . . . . .
H40A H 0.9081 0.2223 0.3894 0.089 Uiso 0.613(14) 1 calc R U P A 1
H40B H 0.8237 0.2072 0.3231 0.089 Uiso 0.613(14) 1 calc R U P A 1
H40C H 0.8951 0.2744 0.3228 0.089 Uiso 0.613(14) 1 calc R U P A 1
H40D H 0.8473 0.2312 0.3028 0.089 Uiso 0.387(14) 1 calc R U P A 2
H40E H 0.9043 0.2917 0.3581 0.089 Uiso 0.387(14) 1 calc R U P A 2
H40F H 0.8940 0.2039 0.3797 0.089 Uiso 0.387(14) 1 calc R U P A 2
C41 C 0.53613(15) 0.31965(13) 0.15581(13) 0.0310(5) Uani 1 1 d . . . . .
H41 H 0.4826 0.3553 0.1418 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5026(2) 0.24043(15) 0.17195(18) 0.0506(7) Uani 1 1 d . . . . .
H42A H 0.5526 0.2029 0.1809 0.076 Uiso 1 1 calc R U . . .
H42B H 0.4524 0.2229 0.1330 0.076 Uiso 1 1 calc R U . . .
H42C H 0.4813 0.2448 0.2122 0.076 Uiso 1 1 calc R U . . .
C43 C 0.57398(17) 0.31093(15) 0.09522(13) 0.0364(5) Uani 1 1 d . . . . .
H43A H 0.5974 0.3610 0.0854 0.055 Uiso 1 1 calc R U . . .
H43B H 0.5254 0.2935 0.0552 0.055 Uiso 1 1 calc R U . . .
H43C H 0.6233 0.2727 0.1063 0.055 Uiso 1 1 calc R U . . .
C44 C 0.49456(18) 0.44520(14) 0.44866(12) 0.0359(5) Uani 1 1 d . . . . .
H44 H 0.4909 0.4082 0.4138 0.043 Uiso 1 1 calc R U . . .
C45 C 0.41735(17) 0.46166(15) 0.46784(12) 0.0358(5) Uani 1 1 d . . . . .
C46 C 0.33280(18) 0.42384(16) 0.43739(14) 0.0430(6) Uani 1 1 d . . . . .
H46 H 0.3284 0.3863 0.4028 0.052 Uiso 1 1 calc R U . . .
C47 C 0.25820(19) 0.44080(17) 0.45718(16) 0.0487(7) Uani 1 1 d . . . . .
H47 H 0.2024 0.4148 0.4364 0.058 Uiso 1 1 calc R U . . .
C48 C 0.26286(19) 0.49723(18) 0.50874(15) 0.0484(7) Uani 1 1 d . . . . .
H48 H 0.2102 0.5089 0.5218 0.058 Uiso 1 1 calc R U . . .
C49 C 0.34246(19) 0.53435(17) 0.53927(14) 0.0430(6) Uani 1 1 d . . . . .
H49 H 0.3449 0.5717 0.5737 0.052 Uiso 1 1 calc R U . . .
C50 C 0.42224(17) 0.51806(15) 0.52037(12) 0.0362(5) Uani 1 1 d . . . . .
C51 C 0.63721(19) 0.82825(18) 0.40450(16) 0.0495(7) Uani 1 1 d . . . . .
C52 C 0.6586(2) 0.8365(2) 0.34314(16) 0.0510(7) Uani 1 1 d . . . . .
H52 H 0.7128 0.8136 0.3389 0.061 Uiso 1 1 calc R U . . .
C53 C 0.6038(2) 0.8763(2) 0.28991(18) 0.0565(8) Uani 1 1 d . . . . .
H53 H 0.6197 0.8801 0.2488 0.068 Uiso 1 1 calc R U . . .
C54 C 0.5263(2) 0.91091(19) 0.29432(17) 0.0548(8) Uani 1 1 d . . . . .
H54 H 0.4886 0.9395 0.2571 0.066 Uiso 1 1 calc R U . . .
C55 C 0.5037(2) 0.90355(19) 0.35406(16) 0.0495(7) Uani 1 1 d . . . . .
H55 H 0.4489 0.9264 0.3571 0.059 Uiso 1 1 calc R U . . .
C56 C 0.55754(19) 0.86448(18) 0.40881(16) 0.0480(7) Uani 1 1 d . . . . .
H56 H 0.5412 0.8617 0.4498 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6958(2) 0.7846(2) 0.46310(18) 0.0673(9) Uani 1 1 d . . . . .
H57A H 0.7104 0.8172 0.5039 0.101 Uiso 1 1 calc R U . . .
H57B H 0.7521 0.7695 0.4536 0.101 Uiso 1 1 calc R U . . .
H57C H 0.6637 0.7380 0.4706 0.101 Uiso 1 1 calc R U . . .
C58 C 0.9975(3) 0.5024(3) 0.5487(2) 0.0499(15) Uani 0.5 1 d G U P B -1
C59 C 1.0115(3) 0.4260(2) 0.5330(3) 0.0489(16) Uani 0.5 1 d G U P B -1
H59 H 1.0156 0.3864 0.5658 0.059 Uiso 0.5 1 calc R U P B -1
C60 C 1.0195(3) 0.4076(3) 0.4692(3) 0.0688(19) Uani 0.5 1 d G U P B -1
H60 H 1.0290 0.3554 0.4584 0.083 Uiso 0.5 1 calc R U P B -1
C61 C 1.0135(3) 0.4656(5) 0.4212(2) 0.079(2) Uani 0.5 1 d G U P B -1
H61 H 1.0190 0.4531 0.3776 0.095 Uiso 0.5 1 calc R U P B -1
C62 C 0.9995(3) 0.5420(4) 0.4369(3) 0.079(2) Uani 0.5 1 d G U P B -1
H62 H 0.9955 0.5817 0.4041 0.095 Uiso 0.5 1 calc R U P B -1
C63 C 0.9916(3) 0.5604(2) 0.5007(3) 0.0589(19) Uani 0.5 1 d G U P B -1
H63 H 0.9820 0.6126 0.5115 0.071 Uiso 0.5 1 calc R U P B -1
C64 C 0.9914(8) 0.5130(8) 0.6196(6) 0.114(4) Uani 0.5 1 d . U P B -1
H64A H 0.9283 0.5246 0.6176 0.172 Uiso 0.5 1 calc R U P B -1
H64B H 1.0308 0.5559 0.6418 0.172 Uiso 0.5 1 calc R U P B -1
H64C H 1.0110 0.4653 0.6458 0.172 Uiso 0.5 1 calc R U P B -1
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
C8 Si1 C1 108.95(9) . .
C8 Si1 S1 119.09(7) . .
C1 Si1 S1 111.45(7) . .
C8 Si1 H1 106.9(11) . .
C1 Si1 H1 96.5(11) . .
S1 Si1 H1 111.6(11) . .
C1 N1 C2 110.7(2) . .
C1 N1 C4 126.28(19) . .
C2 N1 C4 123.1(2) . .
C1 N2 C3 110.72(19) . .
C1 N2 C7 125.6(2) . .
C3 N2 C7 123.7(2) . .
N1 C1 N2 105.16(19) . .
N1 C1 Si1 129.68(17) . .
N2 C1 Si1 123.51(15) . .
C3 C2 N1 107.0(2) . .
C3 C2 C5 130.1(3) . .
N1 C2 C5 122.9(2) . .
C2 C3 N2 106.5(2) . .
C2 C3 C6 131.3(2) . .
N2 C3 C6 122.2(2) . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C13 C8 C9 117.57(18) . .
C13 C8 Si1 124.74(14) . .
C9 C8 Si1 117.59(14) . .
C10 C9 C8 120.64(18) . .
C10 C9 C29 117.56(17) . .
C8 C9 C29 121.79(18) . .
C11 C10 C9 121.14(19) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 119.01(19) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C11 C12 C13 121.36(19) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C12 C13 C8 120.26(18) . .
C12 C13 C14 115.67(17) . .
C8 C13 C14 123.99(18) . .
C19 C14 C15 119.56(18) . .
C19 C14 C13 121.09(18) . .
C15 C14 C13 118.91(18) . .
C16 C15 C14 118.70(19) . .
C16 C15 C20 119.73(18) . .
C14 C15 C20 121.40(18) . .
C17 C16 C15 122.48(19) . .
C17 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
C16 C17 C18 118.02(19) . .
C16 C17 C23 120.9(2) . .
C18 C17 C23 121.0(2) . .
C17 C18 C19 121.8(2) . .
C17 C18 H18 119.1 . .
C19 C18 H18 119.1 . .
C18 C19 C14 119.35(19) . .
C18 C19 C26 118.99(19) . .
C14 C19 C26 121.56(18) . .
C15 C20 C21 113.48(18) . .
C15 C20 C22 109.7(2) . .
C21 C20 C22 110.46(19) . .
C15 C20 H20 107.7 . .
C21 C20 H20 107.7 . .
C22 C20 H20 107.7 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C24 109.3(2) . .
C25 C23 C17 112.8(2) . .
C24 C23 C17 111.81(19) . .
C25 C23 H23 107.6 . .
C24 C23 H23 107.6 . .
C17 C23 H23 107.6 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C19 C26 C27 113.71(19) . .
C19 C26 C28 110.61(19) . .
C27 C26 C28 108.17(19) . .
C19 C26 H26 108.1 . .
C27 C26 H26 108.1 . .
C28 C26 H26 108.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C34 C29 C30 120.1(2) . .
C34 C29 C9 120.12(19) . .
C30 C29 C9 119.73(19) . .
C31 C30 C29 119.0(2) . .
C31 C30 C35 119.1(2) . .
C29 C30 C35 121.7(2) . .
C32 C31 C30 121.8(3) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
C31 C32 C33 118.0(2) . .
C31 C32 C38A 113.3(4) . .
C33 C32 C38A 128.4(4) . .
C31 C32 C38B 138.6(6) . .
C33 C32 C38B 103.2(6) . .
C32 C33 C34 122.7(3) . .
C32 C33 H33 118.7 . .
C34 C33 H33 118.7 . .
C33 C34 C29 118.0(2) . .
C33 C34 C41 121.8(2) . .
C29 C34 C41 120.04(19) . .
C30 C35 C36 114.9(2) . .
C30 C35 C37 109.6(2) . .
C36 C35 C37 109.0(2) . .
C30 C35 H35 107.7 . .
C36 C35 H35 107.7 . .
C37 C35 H35 107.7 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C40 C38A C32 113.8(4) . .
C40 C38A C39A 110.0(5) . .
C32 C38A C39A 107.2(5) . .
C40 C38A H38A 108.6 . .
C32 C38A H38A 108.6 . .
C39A C38A H38A 108.6 . .
C38A C39A H39A 109.5 . .
C38A C39A H39B 109.5 . .
H39A C39A H39B 109.5 . .
C38A C39A H39C 109.5 . .
H39A C39A H39C 109.5 . .
H39B C39A H39C 109.5 . .
C39B C38B C40 117.3(9) . .
C39B C38B C32 107.6(9) . .
C40 C38B C32 102.3(6) . .
C39B C38B H38B 109.7 . .
C40 C38B H38B 109.7 . .
C32 C38B H38B 109.7 . .
C38B C39B H39D 109.5 . .
C38B C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C38B C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C38A C40 H40A 109.5 . .
C38A C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38A C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38B C40 H40D 109.5 . .
C38B C40 H40E 109.5 . .
H40D C40 H40E 109.5 . .
C38B C40 H40F 109.5 . .
H40D C40 H40F 109.5 . .
H40E C40 H40F 109.5 . .
C34 C41 C43 110.43(18) . .
C34 C41 C42 113.5(2) . .
C43 C41 C42 108.8(2) . .
C34 C41 H41 108.0 . .
C43 C41 H41 108.0 . .
C42 C41 H41 108.0 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C50 121.5(2) . 3_666
C45 C44 H44 119.2 . .
C50 C44 H44 119.2 3_666 .
C44 C45 C46 122.0(2) . .
C44 C45 C50 119.6(2) . .
C46 C45 C50 118.5(2) . .
C47 C46 C45 120.9(3) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C46 C47 C48 120.7(3) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C49 C48 C47 120.2(3) . .
C49 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
C48 C49 C50 120.9(3) . .
C48 C49 H49 119.5 . .
C50 C49 H49 119.5 . .
C44 C50 C49 122.2(2) 3_666 .
C44 C50 C45 118.9(2) 3_666 .
C49 C50 C45 118.8(2) . .
C52 C51 C56 117.1(3) . .
C52 C51 C57 122.3(3) . .
C56 C51 C57 120.6(3) . .
C53 C52 C51 121.5(3) . .
C53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
C52 C53 C54 121.1(3) . .
C52 C53 H53 119.5 . .
C54 C53 H53 119.5 . .
C53 C54 C55 118.6(3) . .
C53 C54 H54 120.7 . .
C55 C54 H54 120.7 . .
C56 C55 C54 121.9(3) . .
C56 C55 H55 119.0 . .
C54 C55 H55 119.0 . .
C55 C56 C51 119.8(3) . .
C55 C56 H56 120.1 . .
C51 C56 H56 120.1 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 C63 120.0 . .
C59 C58 C64 113.6(7) . .
C63 C58 C64 126.4(7) . .
C58 C59 C60 120.0 . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
C61 C60 C59 120.0 . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C62 120.0 . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C62 C63 C58 120.0 . .
C62 C63 H63 120.0 . .
C58 C63 H63 120.0 . .
C58 C64 H64A 109.5 . .
C58 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C58 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C8 1.907(2) .
Si1 C1 1.934(2) .
Si1 S1 2.0180(8) .
Si1 H1 1.51(3) .
N1 C1 1.348(3) .
N1 C2 1.382(3) .
N1 C4 1.462(3) .
N2 C1 1.354(3) .
N2 C3 1.383(3) .
N2 C7 1.460(3) .
C2 C3 1.350(4) .
C2 C5 1.492(3) .
C3 C6 1.484(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
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 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C13 1.414(3) .
C8 C9 1.422(3) .
C9 C10 1.393(3) .
C9 C29 1.506(3) .
C10 C11 1.383(3) .
C10 H10 0.9500 .
C11 C12 1.390(3) .
C11 H11 0.9500 .
C12 C13 1.397(3) .
C12 H12 0.9500 .
C13 C14 1.511(3) .
C14 C19 1.408(3) .
C14 C15 1.409(3) .
C15 C16 1.400(3) .
C15 C20 1.525(3) .
C16 C17 1.386(3) .
C16 H16 0.9500 .
C17 C18 1.387(3) .
C17 C23 1.526(3) .
C18 C19 1.400(3) .
C18 H18 0.9500 .
C19 C26 1.523(3) .
C20 C21 1.528(3) .
C20 C22 1.536(4) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.509(4) .
C23 C24 1.515(4) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.527(3) .
C26 C28 1.532(3) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C34 1.402(3) .
C29 C30 1.405(3) .
C30 C31 1.398(3) .
C30 C35 1.527(4) .
C31 C32 1.376(4) .
C31 H31 0.9500 .
C32 C33 1.389(4) .
C32 C38A 1.537(4) .
C32 C38B 1.641(9) .
C33 C34 1.396(3) .
C33 H33 0.9500 .
C34 C41 1.526(3) .
C35 C36 1.528(4) .
C35 C37 1.536(4) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38A C40 1.445(6) .
C38A C39A 1.546(9) .
C38A H38A 1.0000 .
C39A H39A 0.9800 .
C39A H39B 0.9800 .
C39A H39C 0.9800 .
C38B C39B 1.503(16) .
C38B C40 1.568(9) .
C38B H38B 1.0000 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40 H40D 0.9800 .
C40 H40E 0.9800 .
C40 H40F 0.9800 .
C41 C43 1.533(3) .
C41 C42 1.533(3) .
C41 H41 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.389(4) .
C44 C50 1.401(4) 3_666
C44 H44 0.9500 .
C45 C46 1.424(4) .
C45 C50 1.440(4) .
C46 C47 1.361(4) .
C46 H46 0.9500 .
C47 C48 1.426(4) .
C47 H47 0.9500 .
C48 C49 1.360(4) .
C48 H48 0.9500 .
C49 C50 1.423(4) .
C49 H49 0.9500 .
C50 C44 1.401(4) 3_666
C51 C52 1.404(4) .
C51 C56 1.403(4) .
C51 C57 1.479(5) .
C52 C53 1.353(5) .
C52 H52 0.9500 .
C53 C54 1.363(5) .
C53 H53 0.9500 .
C54 C55 1.379(4) .
C54 H54 0.9500 .
C55 C56 1.362(4) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.3900 .
C58 C63 1.3900 .
C58 C64 1.501(12) .
C59 C60 1.3900 .
C59 H59 0.9500 .
C60 C61 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 H61 0.9500 .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 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_4
C2 N1 C1 N2 -0.8(2) . .
C4 N1 C1 N2 178.1(2) . .
C2 N1 C1 Si1 164.73(17) . .
C4 N1 C1 Si1 -16.4(3) . .
C3 N2 C1 N1 1.5(2) . .
C7 N2 C1 N1 -176.5(2) . .
C3 N2 C1 Si1 -165.09(16) . .
C7 N2 C1 Si1 16.9(3) . .
C1 N1 C2 C3 -0.3(3) . .
C4 N1 C2 C3 -179.2(2) . .
C1 N1 C2 C5 176.1(2) . .
C4 N1 C2 C5 -2.8(4) . .
N1 C2 C3 N2 1.2(3) . .
C5 C2 C3 N2 -174.8(3) . .
N1 C2 C3 C6 179.5(3) . .
C5 C2 C3 C6 3.5(5) . .
C1 N2 C3 C2 -1.8(3) . .
C7 N2 C3 C2 176.3(2) . .
C1 N2 C3 C6 179.7(2) . .
C7 N2 C3 C6 -2.2(4) . .
C13 C8 C9 C10 1.2(3) . .
Si1 C8 C9 C10 177.87(15) . .
C13 C8 C9 C29 -177.54(18) . .
Si1 C8 C9 C29 -0.9(3) . .
C8 C9 C10 C11 -0.7(3) . .
C29 C9 C10 C11 178.16(19) . .
C9 C10 C11 C12 -0.2(3) . .
C10 C11 C12 C13 0.5(3) . .
C11 C12 C13 C8 0.1(3) . .
C11 C12 C13 C14 -176.81(19) . .
C9 C8 C13 C12 -1.0(3) . .
Si1 C8 C13 C12 -177.34(15) . .
C9 C8 C13 C14 175.71(18) . .
Si1 C8 C13 C14 -0.7(3) . .
C12 C13 C14 C19 -86.3(2) . .
C8 C13 C14 C19 96.9(2) . .
C12 C13 C14 C15 86.2(2) . .
C8 C13 C14 C15 -90.6(3) . .
C19 C14 C15 C16 -1.4(3) . .
C13 C14 C15 C16 -173.92(19) . .
C19 C14 C15 C20 173.8(2) . .
C13 C14 C15 C20 1.3(3) . .
C14 C15 C16 C17 -0.9(3) . .
C20 C15 C16 C17 -176.2(2) . .
C15 C16 C17 C18 1.2(3) . .
C15 C16 C17 C23 -179.7(2) . .
C16 C17 C18 C19 0.7(3) . .
C23 C17 C18 C19 -178.3(2) . .
C17 C18 C19 C14 -3.0(3) . .
C17 C18 C19 C26 173.4(2) . .
C15 C14 C19 C18 3.2(3) . .
C13 C14 C19 C18 175.61(19) . .
C15 C14 C19 C26 -173.06(19) . .
C13 C14 C19 C26 -0.7(3) . .
C16 C15 C20 C21 -47.1(3) . .
C14 C15 C20 C21 137.7(2) . .
C16 C15 C20 C22 76.9(2) . .
C14 C15 C20 C22 -98.2(2) . .
C16 C17 C23 C25 -135.8(3) . .
C18 C17 C23 C25 43.2(3) . .
C16 C17 C23 C24 100.5(3) . .
C18 C17 C23 C24 -80.4(3) . .
C18 C19 C26 C27 32.3(3) . .
C14 C19 C26 C27 -151.4(2) . .
C18 C19 C26 C28 -89.6(3) . .
C14 C19 C26 C28 86.7(2) . .
C10 C9 C29 C34 -99.5(2) . .
C8 C9 C29 C34 79.3(3) . .
C10 C9 C29 C30 80.0(3) . .
C8 C9 C29 C30 -101.2(2) . .
C34 C29 C30 C31 -5.7(3) . .
C9 C29 C30 C31 174.7(2) . .
C34 C29 C30 C35 170.5(2) . .
C9 C29 C30 C35 -9.0(3) . .
C29 C30 C31 C32 1.3(4) . .
C35 C30 C31 C32 -175.0(2) . .
C30 C31 C32 C33 3.0(4) . .
C30 C31 C32 C38A 177.8(3) . .
C30 C31 C32 C38B -169.9(5) . .
C31 C32 C33 C34 -3.1(4) . .
C38A C32 C33 C34 -176.9(3) . .
C38B C32 C33 C34 172.1(4) . .
C32 C33 C34 C29 -1.2(4) . .
C32 C33 C34 C41 174.2(2) . .
C30 C29 C34 C33 5.6(3) . .
C9 C29 C34 C33 -174.9(2) . .
C30 C29 C34 C41 -169.81(19) . .
C9 C29 C34 C41 9.7(3) . .
C31 C30 C35 C36 -42.9(3) . .
C29 C30 C35 C36 140.9(2) . .
C31 C30 C35 C37 80.2(3) . .
C29 C30 C35 C37 -96.0(3) . .
C31 C32 C38A C40 -116.3(5) . .
C33 C32 C38A C40 57.7(6) . .
C31 C32 C38A C39A 121.8(6) . .
C33 C32 C38A C39A -64.2(6) . .
C31 C32 C38B C39B 40.0(13) . .
C33 C32 C38B C39B -133.6(9) . .
C31 C32 C38B C40 -84.3(7) . .
C33 C32 C38B C40 102.2(7) . .
C33 C34 C41 C43 -93.1(3) . .
C29 C34 C41 C43 82.1(2) . .
C33 C34 C41 C42 29.4(3) . .
C29 C34 C41 C42 -155.3(2) . .
C50 C44 C45 C46 -179.1(2) 3_666 .
C50 C44 C45 C50 0.4(4) 3_666 .
C44 C45 C46 C47 179.8(3) . .
C50 C45 C46 C47 0.3(4) . .
C45 C46 C47 C48 0.3(4) . .
C46 C47 C48 C49 -0.6(5) . .
C47 C48 C49 C50 0.3(4) . .
C48 C49 C50 C44 -179.4(3) . 3_666
C48 C49 C50 C45 0.4(4) . .
C44 C45 C50 C44 -0.4(4) . 3_666
C46 C45 C50 C44 179.1(2) . 3_666
C44 C45 C50 C49 179.8(2) . .
C46 C45 C50 C49 -0.6(4) . .
C56 C51 C52 C53 -1.4(4) . .
C57 C51 C52 C53 179.6(3) . .
C51 C52 C53 C54 1.0(5) . .
C52 C53 C54 C55 -1.1(5) . .
C53 C54 C55 C56 1.6(5) . .
C54 C55 C56 C51 -2.0(5) . .
C52 C51 C56 C55 1.8(4) . .
C57 C51 C56 C55 -179.1(3) . .
C63 C58 C59 C60 0.0 . .
C64 C58 C59 C60 -179.4(6) . .
C58 C59 C60 C61 0.0 . .
C59 C60 C61 C62 0.0 . .
C60 C61 C62 C63 0.0 . .
C61 C62 C63 C58 0.0 . .
C59 C58 C63 C62 0.0 . .
C64 C58 C63 C62 179.3(7) . .
