#------------------------------------------------------------------------------
#$Date: 2019-08-28 11:05:35 +0300 (Wed, 28 Aug 2019) $
#$Revision: 217781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233511.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_7233511
loop_
_publ_author_name
'Benjamin D. Lindner'
'Yexiang Zhang'
'Stefan Hofle'
'Nancy Berger'
'Claudia Teusch'
'Malte Jesper'
'Kenneth I. Hardcastle'
'Xuhong Qian'
'Uli Lemmer'
'Alexander Colsmann'
'Uwe H. F. Bunz'
'Manuel Hamburger'
_publ_section_title
;
 N-Fused quinoxalines and benzoquinoxalines as attractive emitters for
 organic light emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5718
_journal_page_last               5724
_journal_paper_doi               10.1039/C3TC30828F
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C34 H46 Cl2 N2 Si2'
_chemical_formula_weight         609.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.656(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5958(11)
_cell_length_b                   14.9387(10)
_cell_length_c                   16.2175(11)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    200(2)
_cell_volume                     3495.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω 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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10721
_diffrn_reflns_theta_full        21.52
_diffrn_reflns_theta_max         21.52
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4033
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0518
_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)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                2372
_reflns_number_total             4033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7233511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.95661(9) 0.12903(9) 0.29322(8) 0.0494(4) Uani 1 1 d . . .
Si2 Si 1.58058(8) -0.32738(8) 0.17013(8) 0.0394(4) Uani 1 1 d . . .
Cl1 Cl 1.16611(10) 0.08974(9) -0.03118(8) 0.0736(5) Uani 1 1 d . A .
Cl2 Cl 1.33978(9) -0.02614(9) -0.06187(7) 0.0621(4) Uani 1 1 d . . .
C1 C 1.1177(3) 0.0099(3) 0.2657(3) 0.0393(12) Uani 1 1 d . . .
C2 C 1.0549(3) 0.0556(3) 0.2797(3) 0.0488(13) Uani 1 1 d . A .
C3 C 1.4177(3) -0.2120(3) 0.2029(2) 0.0345(11) Uani 1 1 d . A .
C4 C 1.4826(3) -0.2569(3) 0.1902(3) 0.0377(12) Uani 1 1 d . . .
C11 C 1.1929(3) -0.0463(3) 0.2515(3) 0.0321(11) Uani 1 1 d . A .
C12 C 1.2244(3) -0.0444(3) 0.1738(3) 0.0312(11) Uani 1 1 d . . .
N13 N 1.1828(2) 0.0128(2) 0.1125(2) 0.0402(10) Uani 1 1 d . A .
C14 C 1.2168(3) 0.0156(3) 0.0440(3) 0.0432(13) Uani 1 1 d . . .
C15 C 1.2941(3) -0.0379(3) 0.0296(3) 0.0395(12) Uani 1 1 d . A .
N16 N 1.3331(2) -0.0946(2) 0.0837(2) 0.0347(9) Uani 1 1 d . . .
C17 C 1.2990(3) -0.0992(3) 0.1585(3) 0.0304(11) Uani 1 1 d . A .
C18 C 1.3418(3) -0.1583(3) 0.2200(3) 0.0290(11) Uani 1 1 d . . .
C19 C 1.3112(3) -0.1611(3) 0.2987(3) 0.0318(11) Uani 1 1 d . A .
C20 C 1.3535(3) -0.2180(3) 0.3634(3) 0.0408(12) Uani 1 1 d . . .
H20 H 1.4022 -0.2568 0.3534 0.049 Uiso 1 1 calc R A .
C21 C 1.3253(3) -0.2177(3) 0.4396(3) 0.0497(13) Uani 1 1 d . A .
H21 H 1.3543 -0.2562 0.4823 0.060 Uiso 1 1 calc R . .
C22 C 1.2534(3) -0.1606(3) 0.4551(3) 0.0522(14) Uani 1 1 d . . .
H22 H 1.2347 -0.1607 0.5087 0.063 Uiso 1 1 calc R A .
C23 C 1.2105(3) -0.1056(3) 0.3954(3) 0.0451(13) Uani 1 1 d . A .
H23 H 1.1618 -0.0678 0.4074 0.054 Uiso 1 1 calc R . .
C24 C 1.2378(3) -0.1039(3) 0.3141(3) 0.0331(11) Uani 1 1 d . . .
C31 C 1.0089(9) 0.2140(7) 0.3782(5) 0.052(3) Uani 0.662(17) 1 d PDU A 1
H31 H 1.0616 0.2442 0.3567 0.063 Uiso 0.662(17) 1 calc PR A 1
C32 C 0.9388(11) 0.2864(10) 0.3894(15) 0.069(4) Uani 0.662(17) 1 d PDU A 1
H32A H 0.8798 0.2587 0.3968 0.103 Uiso 0.662(17) 1 calc PR A 1
H32B H 0.9296 0.3250 0.3399 0.103 Uiso 0.662(17) 1 calc PR A 1
H32C H 0.9619 0.3224 0.4387 0.103 Uiso 0.662(17) 1 calc PR A 1
C33 C 1.0489(10) 0.1693(8) 0.4604(6) 0.084(4) Uani 0.662(17) 1 d PDU A 1
H33A H 1.0773 0.2148 0.4997 0.126 Uiso 0.662(17) 1 calc PR A 1
H33B H 1.0959 0.1254 0.4504 0.126 Uiso 0.662(17) 1 calc PR A 1
H33C H 0.9992 0.1390 0.4839 0.126 Uiso 0.662(17) 1 calc PR A 1
C34 C 0.9298(3) 0.1951(3) 0.1955(3) 0.0533(14) Uani 1 1 d D A .
H34 H 0.8741 0.2325 0.2005 0.064 Uiso 1 1 calc R . .
C35 C 1.0082(4) 0.2592(4) 0.1817(4) 0.094(2) Uani 1 1 d D . .
H35A H 1.0648 0.2249 0.1789 0.142 Uiso 1 1 calc R A .
H35B H 1.0192 0.3018 0.2281 0.142 Uiso 1 1 calc R . .
H35C H 0.9905 0.2919 0.1293 0.142 Uiso 1 1 calc R . .
C36 C 0.9050(4) 0.1355(4) 0.1190(3) 0.0833(18) Uani 1 1 d D . .
H36A H 0.8892 0.1730 0.0693 0.125 Uiso 1 1 calc R A .
H36B H 0.8519 0.0978 0.1262 0.125 Uiso 1 1 calc R . .
H36C H 0.9581 0.0975 0.1123 0.125 Uiso 1 1 calc R . .
C37 C 0.8576(3) 0.0509(4) 0.3049(4) 0.0823(19) Uani 1 1 d . A .
H37 H 0.8529 0.0108 0.2550 0.099 Uiso 1 1 calc R . .
C38 C 0.7644(3) 0.0981(4) 0.2961(3) 0.090(2) Uani 1 1 d . . .
H38A H 0.7152 0.0538 0.2981 0.134 Uiso 1 1 calc R A .
H38B H 0.7533 0.1299 0.2426 0.134 Uiso 1 1 calc R . .
H38C H 0.7644 0.1410 0.3418 0.134 Uiso 1 1 calc R . .
C39 C 0.8720(4) -0.0105(5) 0.3766(4) 0.117(2) Uani 1 1 d . . .
H39A H 0.8754 0.0240 0.4284 0.175 Uiso 1 1 calc R A .
H39B H 0.9300 -0.0435 0.3765 0.175 Uiso 1 1 calc R . .
H39C H 0.8202 -0.0528 0.3727 0.175 Uiso 1 1 calc R . .
C41 C 1.6908(3) -0.2810(3) 0.2305(3) 0.0542(14) Uani 1 1 d . . .
H41 H 1.7423 -0.3205 0.2179 0.065 Uiso 1 1 calc R . .
C42 C 1.6940(4) -0.2824(4) 0.3230(3) 0.091(2) Uani 1 1 d . . .
H42A H 1.7546 -0.2608 0.3500 0.136 Uiso 1 1 calc R . .
H42B H 1.6843 -0.3437 0.3414 0.136 Uiso 1 1 calc R . .
H42C H 1.6452 -0.2435 0.3384 0.136 Uiso 1 1 calc R . .
C43 C 1.7130(5) -0.1879(5) 0.2041(4) 0.128(3) Uani 1 1 d . . .
H43A H 1.6637 -0.1469 0.2147 0.191 Uiso 1 1 calc R . .
H43B H 1.7176 -0.1878 0.1444 0.191 Uiso 1 1 calc R . .
H43C H 1.7721 -0.1685 0.2359 0.191 Uiso 1 1 calc R . .
C44 C 1.5811(3) -0.3247(3) 0.0553(3) 0.0474(13) Uani 1 1 d . . .
H44 H 1.5248 -0.3584 0.0295 0.057 Uiso 1 1 calc R . .
C45 C 1.6649(4) -0.3751(4) 0.0304(3) 0.0784(18) Uani 1 1 d . . .
H45A H 1.6614 -0.3742 -0.0304 0.118 Uiso 1 1 calc R . .
H45B H 1.6643 -0.4372 0.0498 0.118 Uiso 1 1 calc R . .
H45C H 1.7223 -0.3459 0.0561 0.118 Uiso 1 1 calc R . .
C46 C 1.5730(3) -0.2307(3) 0.0160(3) 0.0646(16) Uani 1 1 d . . .
H46A H 1.6308 -0.1977 0.0329 0.097 Uiso 1 1 calc R . .
H46B H 1.5215 -0.1984 0.0350 0.097 Uiso 1 1 calc R . .
H46C H 1.5614 -0.2360 -0.0449 0.097 Uiso 1 1 calc R . .
C47 C 1.5564(3) -0.4438(3) 0.2060(3) 0.0466(13) Uani 1 1 d . . .
H47 H 1.6174 -0.4754 0.2176 0.056 Uiso 1 1 calc R . .
C48 C 1.4949(4) -0.4986(3) 0.1392(3) 0.0731(17) Uani 1 1 d . . .
H48A H 1.4821 -0.5572 0.1622 0.110 Uiso 1 1 calc R . .
H48B H 1.5270 -0.5069 0.0909 0.110 Uiso 1 1 calc R . .
H48C H 1.4365 -0.4668 0.1220 0.110 Uiso 1 1 calc R . .
C49 C 1.5140(3) -0.4457(3) 0.2876(3) 0.0638(16) Uani 1 1 d . . .
H49A H 1.4533 -0.4162 0.2786 0.096 Uiso 1 1 calc R . .
H49B H 1.5551 -0.4141 0.3315 0.096 Uiso 1 1 calc R . .
H49C H 1.5067 -0.5079 0.3046 0.096 Uiso 1 1 calc R . .
C31B C 0.9699(11) 0.1814(12) 0.3945(10) 0.032(5) Uiso 0.338(17) 1 d PDU A 2
H31B H 0.9439 0.1386 0.4325 0.039 Uiso 0.338(17) 1 calc PR A 2
C32B C 0.9174(19) 0.2697(17) 0.399(3) 0.078(13) Uiso 0.338(17) 1 d PDU A 2
H32D H 0.8986 0.2760 0.4539 0.117 Uiso 0.338(17) 1 calc PR A 2
H32E H 0.8623 0.2698 0.3559 0.117 Uiso 0.338(17) 1 calc PR A 2
H32F H 0.9578 0.3197 0.3889 0.117 Uiso 0.338(17) 1 calc PR A 2
C33B C 1.0730(10) 0.1927(14) 0.4294(15) 0.052(7) Uiso 0.338(17) 1 d PDU A 2
H33D H 1.1040 0.2254 0.3890 0.078 Uiso 0.338(17) 1 calc PR A 2
H33E H 1.1017 0.1337 0.4397 0.078 Uiso 0.338(17) 1 calc PR A 2
H33F H 1.0792 0.2264 0.4819 0.078 Uiso 0.338(17) 1 calc PR A 2
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'
Cl Cl 0.1484 0.1585 '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
C31B Si1 C2 112.8(5) . .
C31B Si1 C34 121.8(6) . .
C2 Si1 C34 106.4(2) . .
C31B Si1 C37 99.0(7) . .
C2 Si1 C37 105.3(2) . .
C34 Si1 C37 110.4(2) . .
C31B Si1 C31 25.0(5) . .
C2 Si1 C31 104.1(3) . .
C34 Si1 C31 105.5(3) . .
C37 Si1 C31 123.9(5) . .
C4 Si2 C44 106.48(19) . .
C4 Si2 C47 106.6(2) . .
C44 Si2 C47 110.9(2) . .
C4 Si2 C41 108.8(2) . .
C44 Si2 C41 112.3(2) . .
C47 Si2 C41 111.3(2) . .
C2 C1 C11 178.1(5) . .
C1 C2 Si1 175.7(4) . .
C4 C3 C18 178.6(5) . .
C3 C4 Si2 179.0(4) . .
C12 C11 C24 118.6(4) . .
C12 C11 C1 119.7(4) . .
C24 C11 C1 121.7(4) . .
N13 C12 C11 119.4(4) . .
N13 C12 C17 119.9(4) . .
C11 C12 C17 120.7(4) . .
C14 N13 C12 117.3(4) . .
N13 C14 C15 122.7(4) . .
N13 C14 Cl1 116.8(4) . .
C15 C14 Cl1 120.5(4) . .
N16 C15 C14 122.3(4) . .
N16 C15 Cl2 117.6(4) . .
C14 C15 Cl2 120.0(4) . .
C15 N16 C17 116.8(4) . .
N16 C17 C18 118.3(4) . .
N16 C17 C12 120.9(4) . .
C18 C17 C12 120.7(4) . .
C17 C18 C19 119.4(4) . .
C17 C18 C3 119.3(4) . .
C19 C18 C3 121.2(4) . .
C18 C19 C20 121.6(4) . .
C18 C19 C24 119.4(4) . .
C20 C19 C24 119.0(4) . .
C21 C20 C19 120.9(5) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 120.1(5) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 121.3(5) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 120.5(5) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C11 C24 C19 121.2(4) . .
C11 C24 C23 120.6(4) . .
C19 C24 C23 118.2(4) . .
C32 C31 C33 112.5(11) . .
C32 C31 Si1 110.6(9) . .
C33 C31 Si1 113.1(9) . .
C32 C31 H31 106.7 . .
C33 C31 H31 106.7 . .
Si1 C31 H31 106.7 . .
C36 C34 C35 109.7(4) . .
C36 C34 Si1 112.2(3) . .
C35 C34 Si1 113.0(3) . .
C36 C34 H34 107.2 . .
C35 C34 H34 107.2 . .
Si1 C34 H34 107.2 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C39 C37 C38 112.5(5) . .
C39 C37 Si1 116.4(4) . .
C38 C37 Si1 113.0(4) . .
C39 C37 H37 104.5 . .
C38 C37 H37 104.5 . .
Si1 C37 H37 104.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C42 C41 C43 108.8(5) . .
C42 C41 Si2 114.3(4) . .
C43 C41 Si2 113.3(4) . .
C42 C41 H41 106.6 . .
C43 C41 H41 106.6 . .
Si2 C41 H41 106.6 . .
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 . .
C46 C44 C45 110.6(4) . .
C46 C44 Si2 114.9(3) . .
C45 C44 Si2 111.9(3) . .
C46 C44 H44 106.2 . .
C45 C44 H44 106.2 . .
Si2 C44 H44 106.2 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C49 109.2(4) . .
C48 C47 Si2 113.0(3) . .
C49 C47 Si2 113.6(3) . .
C48 C47 H47 106.9 . .
C49 C47 H47 106.9 . .
Si2 C47 H47 106.9 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C32B C31B C33B 110.9(16) . .
C32B C31B Si1 115(2) . .
C33B C31B Si1 110.4(15) . .
C32B C31B H31B 106.6 . .
C33B C31B H31B 106.6 . .
Si1 C31B H31B 106.6 . .
C31B C32B H32D 109.5 . .
C31B C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C31B C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C31B C33B H33D 109.5 . .
C31B C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
C31B C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C31B 1.804(14) .
Si1 C2 1.846(5) .
Si1 C34 1.859(5) .
Si1 C37 1.889(6) .
Si1 C31 1.943(10) .
Si2 C4 1.844(5) .
Si2 C44 1.865(4) .
Si2 C47 1.884(5) .
Si2 C41 1.885(5) .
Cl1 C14 1.729(4) .
Cl2 C15 1.725(5) .
C1 C2 1.191(6) .
C1 C11 1.428(6) .
C3 C4 1.203(5) .
C3 C18 1.428(6) .
C11 C12 1.405(6) .
C11 C24 1.415(5) .
C12 N13 1.380(5) .
C12 C17 1.415(5) .
N13 C14 1.284(5) .
C14 C15 1.430(6) .
C15 N16 1.289(5) .
N16 C17 1.380(5) .
C17 C18 1.406(5) .
C18 C19 1.415(5) .
C19 C20 1.419(5) .
C19 C24 1.422(5) .
C20 C21 1.359(6) .
C20 H20 0.9500 .
C21 C22 1.404(6) .
C21 H21 0.9500 .
C22 C23 1.351(6) .
C22 H22 0.9500 .
C23 C24 1.434(6) .
C23 H23 0.9500 .
C31 C32 1.518(9) .
C31 C33 1.527(10) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C36 1.525(6) .
C34 C35 1.533(6) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C39 1.471(7) .
C37 C38 1.521(6) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C41 C42 1.495(6) .
C41 C43 1.504(7) .
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 C46 1.540(6) .
C44 C45 1.540(6) .
C44 H44 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.535(6) .
C47 C49 1.543(6) .
C47 H47 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C31B C32B 1.531(14) .
C31B C33B 1.536(13) .
C31B H31B 1.0000 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 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
C11 C1 C2 Si1 -167(11) . . . .
C31B Si1 C2 C1 -144(6) . . . .
C34 Si1 C2 C1 -8(6) . . . .
C37 Si1 C2 C1 109(6) . . . .
C31 Si1 C2 C1 -120(6) . . . .
C18 C3 C4 Si2 125(22) . . . .
C44 Si2 C4 C3 81(23) . . . .
C47 Si2 C4 C3 -38(23) . . . .
C41 Si2 C4 C3 -158(23) . . . .
C2 C1 C11 C12 172(15) . . . .
C2 C1 C11 C24 -9(15) . . . .
C24 C11 C12 N13 -178.6(3) . . . .
C1 C11 C12 N13 0.8(6) . . . .
C24 C11 C12 C17 0.3(6) . . . .
C1 C11 C12 C17 179.7(4) . . . .
C11 C12 N13 C14 176.5(4) . . . .
C17 C12 N13 C14 -2.4(6) . . . .
C12 N13 C14 C15 0.5(6) . . . .
C12 N13 C14 Cl1 -178.3(3) . . . .
N13 C14 C15 N16 2.0(7) . . . .
Cl1 C14 C15 N16 -179.2(3) . . . .
N13 C14 C15 Cl2 -176.6(4) . . . .
Cl1 C14 C15 Cl2 2.1(5) . . . .
C14 C15 N16 C17 -2.3(6) . . . .
Cl2 C15 N16 C17 176.3(3) . . . .
C15 N16 C17 C18 -178.1(4) . . . .
C15 N16 C17 C12 0.4(6) . . . .
N13 C12 C17 N16 2.1(6) . . . .
C11 C12 C17 N16 -176.9(4) . . . .
N13 C12 C17 C18 -179.6(4) . . . .
C11 C12 C17 C18 1.5(6) . . . .
N16 C17 C18 C19 176.8(4) . . . .
C12 C17 C18 C19 -1.6(6) . . . .
N16 C17 C18 C3 -0.9(6) . . . .
C12 C17 C18 C3 -179.3(4) . . . .
C4 C3 C18 C17 139(20) . . . .
C4 C3 C18 C19 -39(21) . . . .
C17 C18 C19 C20 -178.5(4) . . . .
C3 C18 C19 C20 -0.9(6) . . . .
C17 C18 C19 C24 -0.1(6) . . . .
C3 C18 C19 C24 177.5(4) . . . .
C18 C19 C20 C21 177.8(4) . . . .
C24 C19 C20 C21 -0.6(6) . . . .
C19 C20 C21 C22 0.0(7) . . . .
C20 C21 C22 C23 0.5(7) . . . .
C21 C22 C23 C24 -0.3(7) . . . .
C12 C11 C24 C19 -2.0(6) . . . .
C1 C11 C24 C19 178.6(4) . . . .
C12 C11 C24 C23 177.6(4) . . . .
C1 C11 C24 C23 -1.9(6) . . . .
C18 C19 C24 C11 1.9(6) . . . .
C20 C19 C24 C11 -179.6(4) . . . .
C18 C19 C24 C23 -177.7(4) . . . .
C20 C19 C24 C23 0.8(6) . . . .
C22 C23 C24 C11 -179.9(4) . . . .
C22 C23 C24 C19 -0.4(6) . . . .
C31B Si1 C31 C32 -72.6(17) . . . .
C2 Si1 C31 C32 173.4(10) . . . .
C34 Si1 C31 C32 61.6(11) . . . .
C37 Si1 C31 C32 -66.8(11) . . . .
C31B Si1 C31 C33 54.6(15) . . . .
C2 Si1 C31 C33 -59.4(13) . . . .
C34 Si1 C31 C33 -171.2(12) . . . .
C37 Si1 C31 C33 60.4(13) . . . .
C31B Si1 C34 C36 -169.8(7) . . . .
C2 Si1 C34 C36 59.1(4) . . . .
C37 Si1 C34 C36 -54.7(4) . . . .
C31 Si1 C34 C36 169.3(5) . . . .
C31B Si1 C34 C35 65.6(8) . . . .
C2 Si1 C34 C35 -65.5(4) . . . .
C37 Si1 C34 C35 -179.3(4) . . . .
C31 Si1 C34 C35 44.7(6) . . . .
C31B Si1 C37 C39 -55.4(7) . . . .
C2 Si1 C37 C39 61.3(5) . . . .
C34 Si1 C37 C39 175.7(5) . . . .
C31 Si1 C37 C39 -57.9(6) . . . .
C31B Si1 C37 C38 77.0(6) . . . .
C2 Si1 C37 C38 -166.3(4) . . . .
C34 Si1 C37 C38 -51.9(5) . . . .
C31 Si1 C37 C38 74.5(5) . . . .
C4 Si2 C41 C42 62.8(4) . . . .
C44 Si2 C41 C42 -179.6(4) . . . .
C47 Si2 C41 C42 -54.5(5) . . . .
C4 Si2 C41 C43 -62.6(5) . . . .
C44 Si2 C41 C43 55.0(5) . . . .
C47 Si2 C41 C43 -179.9(4) . . . .
C4 Si2 C44 C46 48.1(4) . . . .
C47 Si2 C44 C46 163.7(3) . . . .
C41 Si2 C44 C46 -71.0(4) . . . .
C4 Si2 C44 C45 175.4(3) . . . .
C47 Si2 C44 C45 -69.0(4) . . . .
C41 Si2 C44 C45 56.3(4) . . . .
C4 Si2 C47 C48 85.5(4) . . . .
C44 Si2 C47 C48 -30.1(4) . . . .
C41 Si2 C47 C48 -155.9(3) . . . .
C4 Si2 C47 C49 -39.6(4) . . . .
C44 Si2 C47 C49 -155.2(3) . . . .
C41 Si2 C47 C49 79.0(4) . . . .
C2 Si1 C31B C32B 154.8(17) . . . .
C34 Si1 C31B C32B 27(2) . . . .
C37 Si1 C31B C32B -94.3(19) . . . .
C31 Si1 C31B C32B 81(2) . . . .
C2 Si1 C31B C33B 28.1(19) . . . .
C34 Si1 C31B C33B -100.2(15) . . . .
C37 Si1 C31B C33B 139.0(16) . . . .
C31 Si1 C31B C33B -45.8(15) . . . .
