#------------------------------------------------------------------------------
#$Date: 2015-09-25 16:14:04 +0300 (Fri, 25 Sep 2015) $
#$Revision: 158308 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/78/7117849.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_7117849
loop_
_publ_author_name
'Philipp Biegger'
'Manuel Schaffroth'
'Kerstin Brodner'
'Olena Tverskoy'
'Frank Rominger'
'Uwe H. F. Bunz'
_publ_section_title
;
 Bisalkynylated 3,6-diiminocyclohexa-1,4-diene-1,4-diamine
;
_journal_name_full               Chem.Commun.
_journal_page_first              14844
_journal_paper_doi               10.1039/C5cc05427C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C28 H52 N4 Si2'
_chemical_formula_weight         500.91
_chemical_name_common            '5 in manuscript'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-23 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                102.557(5)
_cell_angle_beta                 96.908(6)
_cell_angle_gamma                93.896(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8130(18)
_cell_length_b                   12.886(3)
_cell_length_c                   15.976(4)
_cell_measurement_reflns_used    2120
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.57
_cell_measurement_theta_min      2.32
_cell_volume                     1551.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.942
_diffrn_reflns_theta_max         21.942
_diffrn_reflns_theta_min         1.319
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_correction_T_min  0.8442
_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    1.072
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     545
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0586
_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)+(0.0515P)²+0.8026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                2334
_reflns_number_total             3777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05427c2.cif
_cod_data_source_block           keb1
_cod_database_code               7117849
_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   0.980
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 0.11769(15) 0.92697(10) 0.19782(8) 0.0273(4) Uani 1 1 d D U . . .
N12 N 0.0256(5) 0.8749(3) 0.4737(2) 0.0336(10) Uani 1 1 d D U . . .
H12 H 0.017(5) 0.919(2) 0.443(2) 0.012(11) Uiso 1 1 d D . . . .
N13 N 0.0561(5) 0.7372(3) 0.5720(3) 0.0362(11) Uani 1 1 d D U . . .
H13A H -0.037(4) 0.762(3) 0.560(3) 0.044(16) Uiso 1 1 d D . . . .
H13B H 0.055(6) 0.698(3) 0.607(2) 0.049(16) Uiso 1 1 d D . . . .
N15 N 0.6677(5) 0.7605(3) 0.5565(3) 0.0377(11) Uani 1 1 d D U . . .
H15 H 0.671(6) 0.724(3) 0.593(2) 0.042(16) Uiso 1 1 d D . . . .
N16 N 0.6276(5) 0.8670(3) 0.4335(2) 0.0300(10) Uani 1 1 d D U . . .
H16A H 0.721(4) 0.850(3) 0.456(3) 0.041(15) Uiso 1 1 d D . . . .
H16B H 0.635(5) 0.905(3) 0.398(2) 0.028(13) Uiso 1 1 d D U . . .
C1 C 0.2934(5) 0.9375(3) 0.3753(2) 0.0238(10) Uani 1 1 d . U . . .
H1A H 0.4047 0.9740 0.3685 0.029 Uiso 1 1 calc R U . . .
H1B H 0.2152 0.9930 0.3935 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2129(5) 0.8658(3) 0.2879(2) 0.0271(11) Uani 1 1 d . U . . .
H2A H 0.1202 0.8166 0.2993 0.033 Uiso 1 1 calc R U . . .
H2B H 0.3033 0.8215 0.2655 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3880(5) 0.6768(3) 0.6301(3) 0.0276(11) Uani 1 1 d . U . . .
C4 C 0.4233(5) 0.6205(4) 0.6791(3) 0.0329(12) Uani 1 1 d . U . . .
C11 C 0.3250(5) 0.8762(3) 0.4454(2) 0.0202(10) Uani 1 1 d . U . . .
C12 C 0.1799(5) 0.8451(3) 0.4847(2) 0.0231(10) Uani 1 1 d . U . . .
C13 C 0.2007(5) 0.7719(3) 0.5449(2) 0.0226(10) Uani 1 1 d . U . . .
C14 C 0.3620(5) 0.7452(3) 0.5703(2) 0.0218(10) Uani 1 1 d . U . . .
C15 C 0.5108(5) 0.7810(3) 0.5350(3) 0.0250(10) Uani 1 1 d . U . . .
C16 C 0.4840(5) 0.8455(3) 0.4688(2) 0.0202(10) Uani 1 1 d . U . . .
C21 C -0.0221(6) 0.8160(3) 0.1164(3) 0.0363(12) Uani 1 1 d D U . . .
H21 H -0.1333 0.8068 0.1403 0.044 Uiso 1 1 calc R U . . .
C22 C -0.0704(7) 0.8425(4) 0.0284(3) 0.0670(18) Uani 1 1 d D U . . .
H22A H -0.1177 0.9120 0.0366 0.080 Uiso 1 1 calc R U . . .
H22B H 0.0331 0.8453 -0.0005 0.080 Uiso 1 1 calc R U . . .
H22C H -0.1575 0.7873 -0.0074 0.080 Uiso 1 1 calc R U . . .
C23 C 0.0521(7) 0.7072(4) 0.1039(3) 0.0586(16) Uani 1 1 d D U . . .
H23A H 0.0828 0.6905 0.1605 0.070 Uiso 1 1 calc R U . . .
H23B H -0.0349 0.6518 0.0682 0.070 Uiso 1 1 calc R U . . .
H23C H 0.1557 0.7098 0.0751 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2878(6) 0.9899(3) 0.1450(3) 0.0365(12) Uani 1 1 d D U . . .
H24 H 0.2242 1.0159 0.0966 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4097(6) 0.9117(4) 0.1039(3) 0.0652(17) Uani 1 1 d D U . . .
H25A H 0.3412 0.8495 0.0650 0.078 Uiso 1 1 calc R U . . .
H25B H 0.4836 0.9471 0.0710 0.078 Uiso 1 1 calc R U . . .
H25C H 0.4823 0.8884 0.1495 0.078 Uiso 1 1 calc R U . . .
C26 C 0.3905(6) 1.0880(3) 0.2063(3) 0.0456(13) Uani 1 1 d D U . . .
H26A H 0.3101 1.1368 0.2318 0.055 Uiso 1 1 calc R U . . .
H26B H 0.4629 1.0657 0.2524 0.055 Uiso 1 1 calc R U . . .
H26C H 0.4642 1.1244 0.1739 0.055 Uiso 1 1 calc R U . . .
C27 C -0.0188(5) 1.0332(3) 0.2465(3) 0.0306(11) Uani 1 1 d D U . . .
H27 H 0.0582 1.0823 0.2958 0.037 Uiso 1 1 calc R U . . .
C28 C -0.0885(6) 1.1031(4) 0.1861(3) 0.0493(14) Uani 1 1 d D U . . .
H28A H 0.0074 1.1324 0.1612 0.059 Uiso 1 1 calc R U . . .
H28B H -0.1738 1.0598 0.1394 0.059 Uiso 1 1 calc R U . . .
H28C H -0.1436 1.1618 0.2190 0.059 Uiso 1 1 calc R U . . .
C29 C -0.1690(6) 0.9875(4) 0.2853(3) 0.0439(13) Uani 1 1 d D U . . .
H29A H -0.1247 0.9429 0.3239 0.053 Uiso 1 1 calc R U . . .
H29B H -0.2241 1.0462 0.3183 0.053 Uiso 1 1 calc R U . . .
H29C H -0.2542 0.9442 0.2387 0.053 Uiso 1 1 calc R U . . .
Si2 Si 0.50662(17) 0.53533(10) 0.74945(8) 0.0339(4) Uani 1 1 d D U . . .
C31 C 0.334(2) 0.4233(12) 0.7366(11) 0.049(5) Uani 0.395(18) 1 d D U P A 1
H31 H 0.2534 0.4534 0.7776 0.059 Uiso 0.395(18) 1 calc R U P A 1
C32 C 0.220(2) 0.3911(16) 0.6501(11) 0.050(5) Uani 0.395(18) 1 d D U P A 1
H32A H 0.1858 0.4553 0.6316 0.059 Uiso 0.395(18) 1 calc R U P A 1
H32B H 0.2842 0.3502 0.6071 0.059 Uiso 0.395(18) 1 calc R U P A 1
H32C H 0.1165 0.3470 0.6554 0.059 Uiso 0.395(18) 1 calc R U P A 1
C33 C 0.391(4) 0.3267(17) 0.7686(18) 0.047(7) Uani 0.395(18) 1 d D U P A 1
H33A H 0.4649 0.3505 0.8247 0.056 Uiso 0.395(18) 1 calc R U P A 1
H33B H 0.2893 0.2820 0.7749 0.056 Uiso 0.395(18) 1 calc R U P A 1
H33C H 0.4570 0.2852 0.7267 0.056 Uiso 0.395(18) 1 calc R U P A 1
C34 C 0.5225(7) 0.6146(4) 0.8639(3) 0.0518(14) Uani 1 1 d D U . . .
H34 H 0.5850 0.6855 0.8656 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3465(8) 0.6374(5) 0.8913(4) 0.092(2) Uani 1 1 d D U . . .
H35A H 0.2799 0.6679 0.8481 0.111 Uiso 1 1 calc R U . . .
H35B H 0.2838 0.5707 0.8957 0.111 Uiso 1 1 calc R U . . .
H35C H 0.3623 0.6882 0.9476 0.111 Uiso 1 1 calc R U . . .
C36 C 0.6296(7) 0.5670(4) 0.9298(3) 0.0724(18) Uani 1 1 d D U . . .
H36A H 0.7423 0.5530 0.9110 0.087 Uiso 1 1 calc R U . . .
H36B H 0.6469 0.6174 0.9864 0.087 Uiso 1 1 calc R U . . .
H36C H 0.5684 0.5000 0.9344 0.087 Uiso 1 1 calc R U . . .
C37 C 0.7292(6) 0.5098(4) 0.7218(3) 0.0441(13) Uani 1 1 d D U . . .
H37 H 0.7755 0.4596 0.7567 0.053 Uiso 1 1 calc R U . . .
C38 C 0.7264(7) 0.4561(5) 0.6262(4) 0.083(2) Uani 1 1 d D U . . .
H38A H 0.6458 0.3911 0.6112 0.100 Uiso 1 1 calc R U . . .
H38B H 0.6887 0.5053 0.5903 0.100 Uiso 1 1 calc R U . . .
H38C H 0.8429 0.4376 0.6160 0.100 Uiso 1 1 calc R U . . .
C39 C 0.8550(6) 0.6113(4) 0.7454(3) 0.0560(15) Uani 1 1 d D U . . .
H39A H 0.8568 0.6456 0.8066 0.067 Uiso 1 1 calc R U . . .
H39B H 0.9715 0.5928 0.7352 0.067 Uiso 1 1 calc R U . . .
H39C H 0.8174 0.6605 0.7095 0.067 Uiso 1 1 calc R U . . .
C31B C 0.3838(14) 0.3975(8) 0.7166(9) 0.045(3) Uani 0.605(18) 1 d D U P A 2
H31B H 0.4267 0.3581 0.6632 0.055 Uiso 0.605(18) 1 calc R U P A 2
C32B C 0.1898(13) 0.4025(11) 0.6942(11) 0.063(4) Uani 0.605(18) 1 d D U P A 2
H32D H 0.1695 0.4433 0.6495 0.076 Uiso 0.605(18) 1 calc R U P A 2
H32E H 0.1323 0.3299 0.6727 0.076 Uiso 0.605(18) 1 calc R U P A 2
H32F H 0.1427 0.4376 0.7462 0.076 Uiso 0.605(18) 1 calc R U P A 2
C33B C 0.420(3) 0.3342(12) 0.7865(13) 0.056(5) Uani 0.605(18) 1 d D U P A 2
H33D H 0.5450 0.3319 0.7999 0.067 Uiso 0.605(18) 1 calc R U P A 2
H33E H 0.3738 0.3689 0.8389 0.067 Uiso 0.605(18) 1 calc R U P A 2
H33F H 0.3635 0.2612 0.7655 0.067 Uiso 0.605(18) 1 calc R U P 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'
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
C27 Si1 C24 108.83(19) . .
C27 Si1 C2 107.34(19) . .
C24 Si1 C2 112.92(19) . .
C27 Si1 C21 110.4(2) . .
C24 Si1 C21 110.7(2) . .
C2 Si1 C21 106.54(18) . .
C12 N12 H12 114(3) . .
C13 N13 H13A 120(3) . .
C13 N13 H13B 124(3) . .
H13A N13 H13B 116(5) . .
C15 N15 H15 111(3) . .
C16 N16 H16A 117(3) . .
C16 N16 H16B 126(3) . .
H16A N16 H16B 116(4) . .
C11 C1 C2 112.8(3) . .
C11 C1 H1A 109.0 . .
C2 C1 H1A 109.0 . .
C11 C1 H1B 109.0 . .
C2 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
C1 C2 Si1 120.2(3) . .
C1 C2 H2A 107.3 . .
Si1 C2 H2A 107.3 . .
C1 C2 H2B 107.3 . .
Si1 C2 H2B 107.3 . .
H2A C2 H2B 106.9 . .
C4 C3 C14 174.8(4) . .
C3 C4 Si2 172.2(4) . .
C16 C11 C12 119.7(4) . .
C16 C11 C1 122.1(4) . .
C12 C11 C1 118.2(3) . .
N12 C12 C11 126.3(4) . .
N12 C12 C13 113.9(4) . .
C11 C12 C13 119.7(4) . .
N13 C13 C14 123.9(4) . .
N13 C13 C12 116.5(4) . .
C14 C13 C12 119.6(4) . .
C13 C14 C3 121.3(4) . .
C13 C14 C15 120.9(4) . .
C3 C14 C15 117.8(3) . .
N15 C15 C14 124.7(4) . .
N15 C15 C16 116.9(4) . .
C14 C15 C16 118.4(3) . .
N16 C16 C11 124.4(4) . .
N16 C16 C15 114.3(3) . .
C11 C16 C15 121.3(4) . .
C22 C21 C23 109.7(4) . .
C22 C21 Si1 113.6(3) . .
C23 C21 Si1 114.2(3) . .
C22 C21 H21 106.2 . .
C23 C21 H21 106.2 . .
Si1 C21 H21 106.2 . .
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 . .
C26 C24 C25 110.9(4) . .
C26 C24 Si1 112.3(3) . .
C25 C24 Si1 114.0(3) . .
C26 C24 H24 106.4 . .
C25 C24 H24 106.4 . .
Si1 C24 H24 106.4 . .
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 . .
C29 C27 C28 109.4(3) . .
C29 C27 Si1 112.3(3) . .
C28 C27 Si1 115.4(3) . .
C29 C27 H27 106.4 . .
C28 C27 H27 106.4 . .
Si1 C27 H27 106.4 . .
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 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C4 Si2 C31 106.0(5) . .
C4 Si2 C34 107.0(2) . .
C31 Si2 C34 106.5(6) . .
C4 Si2 C37 105.5(2) . .
C31 Si2 C37 121.3(7) . .
C34 Si2 C37 109.8(2) . .
C4 Si2 C31B 110.6(3) . .
C34 Si2 C31B 119.9(5) . .
C37 Si2 C31B 103.2(5) . .
C32 C31 C33 111.7(15) . .
C32 C31 Si2 116.5(12) . .
C33 C31 Si2 115.5(13) . .
C32 C31 H31 103.7 . .
C33 C31 H31 103.7 . .
Si2 C31 H31 103.7 . .
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 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C36 110.8(4) . .
C35 C34 Si2 112.7(4) . .
C36 C34 Si2 113.9(4) . .
C35 C34 H34 106.2 . .
C36 C34 H34 106.2 . .
Si2 C34 H34 106.2 . .
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 . .
C38 C37 C39 109.5(4) . .
C38 C37 Si2 112.2(3) . .
C39 C37 Si2 112.6(3) . .
C38 C37 H37 107.4 . .
C39 C37 H37 107.4 . .
Si2 C37 H37 107.4 . .
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 . .
C32B C31B C33B 110.7(13) . .
C32B C31B Si2 112.0(9) . .
C33B C31B Si2 111.4(9) . .
C32B C31B H31B 107.5 . .
C33B C31B H31B 107.5 . .
Si2 C31B H31B 107.5 . .
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 C27 1.884(4) .
Si1 C24 1.886(4) .
Si1 C2 1.887(4) .
Si1 C21 1.889(4) .
N12 C12 1.293(5) .
N12 H12 0.825(19) .
N13 C13 1.341(5) .
N13 H13A 0.83(2) .
N13 H13B 0.82(2) .
N15 C15 1.293(5) .
N15 H15 0.82(2) .
N16 C16 1.353(5) .
N16 H16A 0.83(2) .
N16 H16B 0.83(2) .
C1 C11 1.510(5) .
C1 C2 1.532(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.198(5) .
C3 C14 1.441(5) .
C4 Si2 1.830(4) .
C11 C16 1.364(5) .
C11 C12 1.435(5) .
C12 C13 1.490(5) .
C13 C14 1.366(5) .
C14 C15 1.442(5) .
C15 C16 1.486(5) .
C21 C22 1.528(5) .
C21 C23 1.536(6) .
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 C26 1.528(5) .
C24 C25 1.532(6) .
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 C29 1.533(5) .
C27 C28 1.536(5) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
Si2 C31 1.866(11) .
Si2 C34 1.876(5) .
Si2 C37 1.878(5) .
Si2 C31B 1.896(8) .
C31 C32 1.511(13) .
C31 C33 1.518(13) .
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 C35 1.521(6) .
C34 C36 1.524(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 C38 1.530(6) .
C37 C39 1.530(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 .
C31B C32B 1.524(11) .
C31B C33B 1.531(11) .
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 166.7(3) . . . .
C27 Si1 C2 C1 -45.5(4) . . . .
C24 Si1 C2 C1 74.5(4) . . . .
C21 Si1 C2 C1 -163.8(3) . . . .
C2 C1 C11 C16 99.0(5) . . . .
C2 C1 C11 C12 -77.8(5) . . . .
C16 C11 C12 N12 174.5(4) . . . .
C1 C11 C12 N12 -8.7(6) . . . .
C16 C11 C12 C13 -5.3(6) . . . .
C1 C11 C12 C13 171.5(3) . . . .
N12 C12 C13 N13 7.1(5) . . . .
C11 C12 C13 N13 -173.1(4) . . . .
N12 C12 C13 C14 -172.0(4) . . . .
C11 C12 C13 C14 7.8(6) . . . .
N13 C13 C14 C3 -0.5(6) . . . .
C12 C13 C14 C3 178.5(4) . . . .
N13 C13 C14 C15 176.7(4) . . . .
C12 C13 C14 C15 -4.3(6) . . . .
C13 C14 C15 N15 179.0(4) . . . .
C3 C14 C15 N15 -3.7(6) . . . .
C13 C14 C15 C16 -1.4(6) . . . .
C3 C14 C15 C16 175.9(3) . . . .
C12 C11 C16 N16 177.4(4) . . . .
C1 C11 C16 N16 0.7(6) . . . .
C12 C11 C16 C15 -0.5(6) . . . .
C1 C11 C16 C15 -177.2(3) . . . .
N15 C15 C16 N16 5.5(6) . . . .
C14 C15 C16 N16 -174.1(4) . . . .
N15 C15 C16 C11 -176.4(4) . . . .
C14 C15 C16 C11 4.0(6) . . . .
C27 Si1 C21 C22 79.4(4) . . . .
C24 Si1 C21 C22 -41.2(4) . . . .
C2 Si1 C21 C22 -164.4(4) . . . .
C27 Si1 C21 C23 -153.7(3) . . . .
C24 Si1 C21 C23 85.7(4) . . . .
C2 Si1 C21 C23 -37.4(4) . . . .
C27 Si1 C24 C26 52.0(4) . . . .
C2 Si1 C24 C26 -67.1(4) . . . .
C21 Si1 C24 C26 173.6(3) . . . .
C27 Si1 C24 C25 179.2(3) . . . .
C2 Si1 C24 C25 60.1(4) . . . .
C21 Si1 C24 C25 -59.3(4) . . . .
C24 Si1 C27 C29 175.9(3) . . . .
C2 Si1 C27 C29 -61.5(3) . . . .
C21 Si1 C27 C29 54.2(3) . . . .
C24 Si1 C27 C28 49.6(4) . . . .
C2 Si1 C27 C28 172.1(3) . . . .
C21 Si1 C27 C28 -72.1(3) . . . .
C4 Si2 C31 C32 30(2) . . . .
C34 Si2 C31 C32 143.3(17) . . . .
C37 Si2 C31 C32 -90.3(18) . . . .
C4 Si2 C31 C33 163.7(16) . . . .
C34 Si2 C31 C33 -82.6(18) . . . .
C37 Si2 C31 C33 43.7(19) . . . .
C4 Si2 C34 C35 66.6(4) . . . .
C31 Si2 C34 C35 -46.4(7) . . . .
C37 Si2 C34 C35 -179.4(4) . . . .
C31B Si2 C34 C35 -60.3(6) . . . .
C4 Si2 C34 C36 -166.0(4) . . . .
C31 Si2 C34 C36 81.0(7) . . . .
C37 Si2 C34 C36 -52.0(4) . . . .
C31B Si2 C34 C36 67.1(6) . . . .
C4 Si2 C37 C38 -58.7(4) . . . .
C31 Si2 C37 C38 61.5(7) . . . .
C34 Si2 C37 C38 -173.7(4) . . . .
C31B Si2 C37 C38 57.4(5) . . . .
C4 Si2 C37 C39 65.4(4) . . . .
C31 Si2 C37 C39 -174.4(6) . . . .
C34 Si2 C37 C39 -49.5(4) . . . .
C31B Si2 C37 C39 -178.5(5) . . . .
C4 Si2 C31B C32B -41.6(14) . . . .
C34 Si2 C31B C32B 83.6(12) . . . .
C37 Si2 C31B C32B -154.0(12) . . . .
C4 Si2 C31B C33B -166.2(12) . . . .
C34 Si2 C31B C33B -41.0(14) . . . .
C37 Si2 C31B C33B 81.4(13) . . . .
