#------------------------------------------------------------------------------
#$Date: 2022-07-08 09:58:34 +0300 (Fri, 08 Jul 2022) $
#$Revision: 276734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/56/8105663.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_8105663
loop_
_publ_author_name
'Govender, Kimberleigh B.'
'Samipillai, Marivel'
'Govender, Thavendran'
'Kruger, Hendrik G.'
'Naicker, Tricia'
_publ_section_title
;
 Crystal structure of 2-(bis(3,5-dimethylphenyl)
 ((methyldiphenylsilyl)oxy)methyl) pyrrolidine, C34H39NOSi
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              413
_journal_page_last               415
_journal_paper_doi               10.1515/ncrs-2018-0422
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C33 H36 N O Si, C H2, H'
_chemical_formula_sum            'C34 H39 N O Si'
_chemical_formula_weight         505.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                69.2070(10)
_cell_angle_beta                 86.555(2)
_cell_angle_gamma                65.579(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0901(2)
_cell_length_b                   11.5016(2)
_cell_length_c                   14.4098(3)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.47
_cell_volume                     1416.10(6)
_computing_cell_refinement       'COSMO (Bruker, V1.61, 2009) [1]'
_computing_data_collection       'COSMO (Bruker, V1.61, 2009) [1]'
_computing_data_reduction        'SAINT (Bruker) [2-3]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [4]'
_computing_publication_material  'ORTEP-3 [5]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)[6]'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008) [7]'
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39154
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.809
_diffrn_reflns_theta_min         2.087
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_recrystallization_method
'The material was recrystallised from acetonitrile by slow evaporation'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7216
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0463
_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)+(0.0456P)²+1.0464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6613
_reflns_number_total             7216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0422_suppl.cif
_cod_data_source_block           18zs_ggkm_gkb2_0m
_cod_database_code               8105663
_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_max   0.986
_shelx_estimated_absorpt_t_min   0.961
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H28-H32D
 2.11 with sigma of 0.001
 H13C-H1A
 2.2 with sigma of 0.001
 N1A-H1A = N1B-H1B
 0.89 with sigma of 0.001
 C34A-C33A \\sim C33A-C32A \\sim C32A-C31
 with sigma of 0.02
 N1A-C34A \\sim N1A-C31
 with sigma of 0.02
 N1A-C33A \\sim N1A-C32A
 with sigma of 0.04
 C33A-C31 \\sim C34A-C32A
 with sigma of 0.04
 N1A-C34A \\sim N1B-C33B
 with sigma of 0.02
 N1A-C31 \\sim N1B-C31
 with sigma of 0.02
 C34A-C33A \\sim C33B-C34B
 with sigma of 0.02
 C33A-C32A \\sim C34B-C32B
 with sigma of 0.02
 C32A-C31 \\sim C32B-C31
 with sigma of 0.02
 N1A-C33A \\sim N1B-C34B
 with sigma of 0.04
 C34A-C32A \\sim C33B-C32B
 with sigma of 0.04
 C34A-C31 \\sim C33B-C31
 with sigma of 0.04
 C33A-C31 \\sim C34B-C31
 with sigma of 0.04
3. Rigid bond restraints
 C31, C32B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C31 \\sim N1A \\sim C32A \\sim C33A \\sim C34A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(C34A) \\sim Ueq, Uanis(C33A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C34A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1B) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C32B)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C31, N1A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1B, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H31A)=Sof(N1B)=Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33C)=
 Sof(H33D)=1-FVAR(1)
 Sof(H31)=Sof(N1A)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 FVAR(1)
 Fixed Sof: H1A(0.5) C34A(0.3) H34A(0.3) H34B(0.3) H1B(0.5) C34B(0.7)
 H34C(0.7) H34D(0.7)
7.a Ternary CH refined with riding coordinates:
 C31(H31), C31(H31A)
7.b Secondary CH2 refined with riding coordinates:
 C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B), C32B(H32C,H32D), C33B(H33C,
 H33D), C34B(H34C,H34D)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C18(H18), C20(H20), C24(H24), C26(H26), C28(H28)
7.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C)
;
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 0.24984(4) 0.26137(4) 0.31410(3) 0.01343(9) Uani 1 1 d . . . . .
O1 O 0.16889(10) 0.24233(10) 0.22865(7) 0.01643(19) Uani 1 1 d . . . . .
C1 C 0.24404(14) 0.43638(14) 0.25001(10) 0.0156(2) Uani 1 1 d . . . . .
C2 C 0.20539(16) 0.50797(15) 0.14742(11) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.169589 0.472150 0.109640 0.024 Uiso 1 1 calc R . . . .
C3 C 0.21842(17) 0.63098(16) 0.09954(12) 0.0252(3) Uani 1 1 d . . . . .
H3 H 0.192336 0.677778 0.029678 0.030 Uiso 1 1 calc R . . . .
C4 C 0.26938(17) 0.68493(15) 0.15382(13) 0.0270(3) Uani 1 1 d . . . . .
H4 H 0.280405 0.767617 0.120979 0.032 Uiso 1 1 calc R . . . .
C5 C 0.30431(17) 0.61811(16) 0.25621(13) 0.0260(3) Uani 1 1 d . . . . .
H5 H 0.336412 0.656353 0.293926 0.031 Uiso 1 1 calc R . . . .
C6 C 0.29216(16) 0.49487(15) 0.30343(11) 0.0204(3) Uani 1 1 d . . . . .
H6 H 0.317045 0.449353 0.373473 0.024 Uiso 1 1 calc R . . . .
C7 C 0.14952(15) 0.25769(14) 0.42785(10) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.20076(17) 0.14263(16) 0.51584(11) 0.0250(3) Uani 1 1 d . . . . .
H8 H 0.287169 0.065095 0.517211 0.030 Uiso 1 1 calc R . . . .
C9 C 0.12885(19) 0.13837(18) 0.60153(12) 0.0306(4) Uani 1 1 d . . . . .
H9 H 0.165571 0.058342 0.660209 0.037 Uiso 1 1 calc R . . . .
C10 C 0.00405(18) 0.25057(18) 0.60121(12) 0.0276(3) Uani 1 1 d . . . . .
H10 H -0.045216 0.248382 0.659677 0.033 Uiso 1 1 calc R . . . .
C11 C -0.04872(18) 0.36595(18) 0.51539(13) 0.0298(3) Uani 1 1 d . . . . .
H11 H -0.134482 0.443449 0.514978 0.036 Uiso 1 1 calc R . . . .
C12 C 0.02278(17) 0.36966(16) 0.42941(12) 0.0240(3) Uani 1 1 d . . . . .
H12 H -0.015287 0.449692 0.370823 0.029 Uiso 1 1 calc R . . . .
C13 C 0.44423(15) 0.13588(15) 0.35412(11) 0.0189(3) Uani 1 1 d . . . . .
H13A H 0.448514 0.044480 0.391504 0.028 Uiso 1 1 calc GR . . . .
H13B H 0.488801 0.162920 0.396733 0.028 Uiso 1 1 calc GR . . . .
H13C H 0.497679 0.134207 0.295187 0.028 Uiso 1 1 calc DGR . . . .
C14 C 0.17844(14) 0.13327(13) 0.19905(10) 0.0140(2) Uani 1 1 d . . . . .
C15 C 0.02273(14) 0.14610(13) 0.18403(9) 0.0142(2) Uani 1 1 d . . . . .
C16 C -0.09958(15) 0.25652(14) 0.19151(10) 0.0167(3) Uani 1 1 d . . . . .
H16 H -0.087287 0.324158 0.208723 0.020 Uiso 1 1 calc R . . . .
C17 C -0.24061(15) 0.26902(15) 0.17393(10) 0.0191(3) Uani 1 1 d . . . . .
C18 C -0.25634(15) 0.16895(15) 0.14886(10) 0.0201(3) Uani 1 1 d . . . . .
H18 H -0.351798 0.176878 0.136799 0.024 Uiso 1 1 calc R . . . .
C19 C -0.13552(16) 0.05747(15) 0.14103(10) 0.0189(3) Uani 1 1 d . . . . .
C20 C 0.00387(15) 0.04694(14) 0.15917(10) 0.0168(3) Uani 1 1 d . . . . .
H20 H 0.087310 -0.028974 0.154524 0.020 Uiso 1 1 calc R . . . .
C21 C -0.37319(17) 0.39093(17) 0.17909(14) 0.0295(3) Uani 1 1 d . . . . .
H21A H -0.342892 0.441812 0.208782 0.044 Uiso 1 1 calc GR . . . .
H21B H -0.441381 0.359419 0.220190 0.044 Uiso 1 1 calc GR . . . .
H21C H -0.421480 0.450817 0.111651 0.044 Uiso 1 1 calc GR . . . .
C22 C -0.15428(19) -0.05095(18) 0.11456(13) 0.0285(3) Uani 1 1 d . . . . .
H22A H -0.257165 -0.019008 0.091780 0.043 Uiso 1 1 calc GR . . . .
H22B H -0.124437 -0.135568 0.173476 0.043 Uiso 1 1 calc GR . . . .
H22C H -0.093407 -0.068681 0.061224 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.26844(15) -0.00592(14) 0.28037(10) 0.0157(3) Uani 1 1 d . . . . .
C24 C 0.21040(15) -0.03995(15) 0.37124(10) 0.0188(3) Uani 1 1 d . . . . .
H24 H 0.115898 0.020886 0.379018 0.023 Uiso 1 1 calc R . . . .
C25 C 0.28773(17) -0.16105(16) 0.45087(11) 0.0224(3) Uani 1 1 d . . . . .
C26 C 0.42515(18) -0.24967(15) 0.43735(12) 0.0248(3) Uani 1 1 d . . . . .
H26 H 0.479157 -0.332604 0.491052 0.030 Uiso 1 1 calc R . . . .
C27 C 0.48530(17) -0.21987(16) 0.34728(12) 0.0246(3) Uani 1 1 d . . . . .
C28 C 0.40518(16) -0.09761(14) 0.26884(11) 0.0200(3) Uani 1 1 d . . . . .
H28 H 0.444621 -0.076685 0.206654 0.024 Uiso 1 1 calc DR . . . .
C29 C 0.2244(2) -0.19454(19) 0.54926(12) 0.0313(4) Uani 1 1 d . . . . .
H29A H 0.244719 -0.149263 0.589214 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.268831 -0.293935 0.585315 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.118332 -0.162176 0.537182 0.047 Uiso 1 1 calc GR . . . .
C30 C 0.6348(2) -0.31696(19) 0.33413(15) 0.0400(4) Uani 1 1 d . . . . .
H30A H 0.710207 -0.308312 0.367539 0.060 Uiso 1 1 calc GR . . . .
H30B H 0.647374 -0.294286 0.262855 0.060 Uiso 1 1 calc GR . . . .
H30C H 0.643965 -0.411275 0.363473 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.23985(14) 0.15513(14) 0.09626(10) 0.0171(3) Uani 1 1 d D U . . .
H31 H 0.248681 0.078992 0.074505 0.020 Uiso 0.556(12) 1 calc R . P A 1
H31A H 0.264682 0.071567 0.079691 0.020 Uiso 0.444(12) 1 calc R . P A 2
N1A N 0.3830(5) 0.1621(5) 0.0937(3) 0.0159(8) Uani 0.556(12) 1 d D U P A 1
H1A H 0.405(3) 0.1771(17) 0.1460(9) 0.019 Uiso 0.5 1 d DR . P B 1
C32A C 0.1337(8) 0.2918(7) 0.0192(5) 0.0245(16) Uani 0.556(12) 1 d D U P A 1
H32A H 0.060440 0.277980 -0.013147 0.029 Uiso 0.556(12) 1 calc R . P A 1
H32B H 0.081621 0.358603 0.051815 0.029 Uiso 0.556(12) 1 calc R . P A 1
C33A C 0.2251(6) 0.3433(6) -0.0569(4) 0.0305(12) Uani 0.556(12) 1 d D U P A 1
H33A H 0.225359 0.316806 -0.115195 0.037 Uiso 0.556(12) 1 calc R . P A 1
H33B H 0.185912 0.444432 -0.080130 0.037 Uiso 0.556(12) 1 calc R . P A 1
C34A C 0.3696(8) 0.2812(8) -0.0077(5) 0.0397(16) Uani 0.3 1 d D U P A 1
H34A H 0.391111 0.350831 0.005408 0.048 Uiso 0.3 1 calc R . P A 1
H34B H 0.441600 0.244181 -0.051162 0.048 Uiso 0.3 1 calc R . P A 1
N1B N 0.1379(7) 0.2769(6) 0.0135(4) 0.0133(13) Uani 0.444(12) 1 d D U P A 2
H1B H 0.070(2) 0.262(3) -0.011(2) 0.016 Uiso 0.5 1 d DR . P C 2
C32B C 0.3764(10) 0.1884(5) 0.0866(6) 0.0226(12) Uani 0.444(12) 1 d D U P A 2
H32C H 0.360886 0.262434 0.111669 0.027 Uiso 0.444(12) 1 calc R . P A 2
H32D H 0.465234 0.106269 0.123712 0.027 Uiso 0.444(12) 1 calc DR . P A 2
C33B C 0.2300(6) 0.3191(6) -0.0646(4) 0.0222(12) Uani 0.444(12) 1 d D U P A 2
H33C H 0.206200 0.417671 -0.083373 0.027 Uiso 0.444(12) 1 calc R . P A 2
H33D H 0.214111 0.302540 -0.125005 0.027 Uiso 0.444(12) 1 calc R . P A 2
C34B C 0.3878(3) 0.2312(3) -0.01772(18) 0.0254(5) Uani 0.7 1 d D U P A 2
H34C H 0.433403 0.151320 -0.038799 0.030 Uiso 0.7 1 calc R . P A 2
H34D H 0.446683 0.285265 -0.036745 0.030 Uiso 0.7 1 calc R . 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'
O O 0.0106 0.0060 '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
O1 Si1 C1 102.97(6) . .
O1 Si1 C7 112.83(6) . .
O1 Si1 C13 114.64(6) . .
C1 Si1 C7 109.11(6) . .
C13 Si1 C1 108.61(6) . .
C13 Si1 C7 108.40(6) . .
C14 O1 Si1 137.64(8) . .
C2 C1 Si1 122.41(10) . .
C2 C1 C6 117.54(13) . .
C6 C1 Si1 119.80(11) . .
C1 C2 H2 119.4 . .
C3 C2 C1 121.21(14) . .
C3 C2 H2 119.4 . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.01(15) . .
C4 C3 H3 120.0 . .
C3 C4 H4 120.0 . .
C3 C4 C5 119.95(14) . .
C5 C4 H4 120.0 . .
C4 C5 H5 120.1 . .
C4 C5 C6 119.75(14) . .
C6 C5 H5 120.1 . .
C1 C6 H6 119.3 . .
C5 C6 C1 121.50(14) . .
C5 C6 H6 119.3 . .
C8 C7 Si1 120.89(11) . .
C8 C7 C12 117.16(13) . .
C12 C7 Si1 121.94(11) . .
C7 C8 H8 119.1 . .
C9 C8 C7 121.82(14) . .
C9 C8 H8 119.1 . .
C8 C9 H9 120.1 . .
C10 C9 C8 119.88(15) . .
C10 C9 H9 120.1 . .
C9 C10 H10 120.2 . .
C11 C10 C9 119.55(14) . .
C11 C10 H10 120.2 . .
C10 C11 H11 119.8 . .
C10 C11 C12 120.50(15) . .
C12 C11 H11 119.8 . .
C7 C12 H12 119.5 . .
C11 C12 C7 121.09(14) . .
C11 C12 H12 119.5 . .
Si1 C13 H13A 109.5 . .
Si1 C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O1 C14 C15 108.31(10) . .
O1 C14 C23 110.44(10) . .
O1 C14 C31 107.43(10) . .
C15 C14 C31 107.27(10) . .
C23 C14 C15 108.77(10) . .
C23 C14 C31 114.43(11) . .
C16 C15 C14 121.49(12) . .
C16 C15 C20 119.36(12) . .
C20 C15 C14 119.11(12) . .
C15 C16 H16 119.7 . .
C15 C16 C17 120.65(13) . .
C17 C16 H16 119.7 . .
C16 C17 C21 120.59(14) . .
C18 C17 C16 118.82(13) . .
C18 C17 C21 120.56(13) . .
C17 C18 H18 119.2 . .
C17 C18 C19 121.54(13) . .
C19 C18 H18 119.2 . .
C18 C19 C20 118.63(13) . .
C18 C19 C22 120.95(13) . .
C20 C19 C22 120.42(14) . .
C15 C20 H20 119.5 . .
C19 C20 C15 121.00(13) . .
C19 C20 H20 119.5 . .
C17 C21 H21A 109.5 . .
C17 C21 H21B 109.5 . .
C17 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C14 117.66(12) . .
C28 C23 C14 123.57(12) . .
C28 C23 C24 118.75(13) . .
C23 C24 H24 119.2 . .
C25 C24 C23 121.54(14) . .
C25 C24 H24 119.2 . .
C24 C25 C29 120.72(14) . .
C26 C25 C24 118.26(14) . .
C26 C25 C29 121.02(14) . .
C25 C26 H26 119.2 . .
C27 C26 C25 121.68(14) . .
C27 C26 H26 119.2 . .
C26 C27 C28 118.74(14) . .
C26 C27 C30 120.94(14) . .
C28 C27 C30 120.33(15) . .
C23 C28 C27 121.01(14) . .
C23 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C14 C31 H31 108.7 . .
C14 C31 H31A 108.8 . .
C14 C31 C32B 115.9(3) . .
N1A C31 C14 115.0(2) . .
N1A C31 H31 108.7 . .
N1A C31 C32A 105.9(3) . .
C32A C31 C14 109.6(3) . .
C32A C31 H31 108.7 . .
N1B C31 C14 114.0(3) . .
N1B C31 H31A 108.8 . .
N1B C31 C32B 99.9(3) . .
C32B C31 H31A 108.8 . .
C31 N1A H1A 113(2) . .
C31 N1A C34A 104.8(4) . .
C34A N1A H1A 112.0(13) . .
C31 C32A H32A 110.4 . .
C31 C32A H32B 110.4 . .
H32A C32A H32B 108.6 . .
C33A C32A C31 106.6(5) . .
C33A C32A H32A 110.4 . .
C33A C32A H32B 110.4 . .
C32A C33A H33A 110.5 . .
C32A C33A H33B 110.5 . .
H33A C33A H33B 108.7 . .
C34A C33A C32A 106.2(5) . .
C34A C33A H33A 110.5 . .
C34A C33A H33B 110.5 . .
N1A C34A H34A 109.7 . .
N1A C34A H34B 109.7 . .
C33A C34A N1A 109.9(5) . .
C33A C34A H34A 109.7 . .
C33A C34A H34B 109.7 . .
H34A C34A H34B 108.2 . .
C31 N1B H1B 113.6(18) . .
C31 N1B C33B 106.7(4) . .
C33B N1B H1B 112(2) . .
C31 C32B H32C 111.2 . .
C31 C32B H32D 111.2 . .
H32C C32B H32D 109.1 . .
C34B C32B C31 103.0(5) . .
C34B C32B H32C 111.2 . .
C34B C32B H32D 111.2 . .
N1B C33B H33C 110.6 . .
N1B C33B H33D 110.6 . .
N1B C33B C34B 105.5(4) . .
H33C C33B H33D 108.8 . .
C34B C33B H33C 110.6 . .
C34B C33B H33D 110.6 . .
C32B C34B C33B 104.3(4) . .
C32B C34B H34C 110.9 . .
C32B C34B H34D 110.9 . .
C33B C34B H34C 110.9 . .
C33B C34B H34D 110.9 . .
H34C C34B H34D 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O1 1.6405(10) .
Si1 C1 1.8701(14) .
Si1 C7 1.8708(14) .
Si1 C13 1.8619(14) .
O1 C14 1.4282(15) .
C1 C2 1.3981(19) .
C1 C6 1.4012(19) .
C2 H2 0.9500 .
C2 C3 1.395(2) .
C3 H3 0.9500 .
C3 C4 1.385(2) .
C4 H4 0.9500 .
C4 C5 1.387(2) .
C5 H5 0.9500 .
C5 C6 1.391(2) .
C6 H6 0.9500 .
C7 C8 1.396(2) .
C7 C12 1.396(2) .
C8 H8 0.9500 .
C8 C9 1.390(2) .
C9 H9 0.9500 .
C9 C10 1.380(2) .
C10 H10 0.9500 .
C10 C11 1.380(2) .
C11 H11 0.9500 .
C11 C12 1.392(2) .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.5374(17) .
C14 C23 1.5345(18) .
C14 C31 1.5477(18) .
C15 C16 1.3903(18) .
C15 C20 1.3938(19) .
C16 H16 0.9500 .
C16 C17 1.3993(19) .
C17 C18 1.390(2) .
C17 C21 1.507(2) .
C18 H18 0.9500 .
C18 C19 1.392(2) .
C19 C20 1.3936(19) .
C19 C22 1.509(2) .
C20 H20 0.9500 .
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 C24 1.3943(19) .
C23 C28 1.3918(19) .
C24 H24 0.9500 .
C24 C25 1.393(2) .
C25 C26 1.393(2) .
C25 C29 1.508(2) .
C26 H26 0.9500 .
C26 C27 1.390(2) .
C27 C28 1.396(2) .
C27 C30 1.511(2) .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31 1.0000 .
C31 H31A 1.0000 .
C31 N1A 1.477(5) .
C31 C32A 1.537(6) .
C31 N1B 1.487(5) .
C31 C32B 1.562(7) .
N1A H1A 0.8905(10) .
N1A C34A 1.575(8) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C32A C33A 1.507(8) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C33A C34A 1.429(8) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
N1B H1B 0.8900(10) .
N1B C33B 1.492(8) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C32B C34B 1.420(8) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C33B C34B 1.525(6) .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
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
Si1 O1 C14 C15 133.17(11) . . . .
Si1 O1 C14 C23 14.16(18) . . . .
Si1 O1 C14 C31 -111.26(13) . . . .
Si1 C1 C2 C3 -172.37(11) . . . .
Si1 C1 C6 C5 173.03(11) . . . .
Si1 C7 C8 C9 179.24(13) . . . .
Si1 C7 C12 C11 -178.71(13) . . . .
O1 Si1 C1 C2 -11.66(13) . . . .
O1 Si1 C1 C6 174.21(11) . . . .
O1 Si1 C7 C8 104.66(13) . . . .
O1 Si1 C7 C12 -76.61(13) . . . .
O1 C14 C15 C16 4.99(17) . . . .
O1 C14 C15 C20 -177.11(11) . . . .
O1 C14 C23 C24 66.47(15) . . . .
O1 C14 C23 C28 -112.05(14) . . . .
O1 C14 C31 N1A 57.1(3) . . . .
O1 C14 C31 C32A -62.0(3) . . . .
O1 C14 C31 N1B -68.5(3) . . . .
O1 C14 C31 C32B 46.8(3) . . . .
C1 Si1 O1 C14 147.59(13) . . . .
C1 Si1 C7 C8 -141.54(12) . . . .
C1 Si1 C7 C12 37.19(14) . . . .
C1 C2 C3 C4 -0.5(2) . . . .
C2 C1 C6 C5 -1.4(2) . . . .
C2 C3 C4 C5 -1.5(2) . . . .
C3 C4 C5 C6 1.9(2) . . . .
C4 C5 C6 C1 -0.5(2) . . . .
C6 C1 C2 C3 1.9(2) . . . .
C7 Si1 O1 C14 -94.93(13) . . . .
C7 Si1 C1 C2 -131.74(12) . . . .
C7 Si1 C1 C6 54.14(12) . . . .
C7 C8 C9 C10 -0.7(3) . . . .
C8 C7 C12 C11 0.1(2) . . . .
C8 C9 C10 C11 0.4(3) . . . .
C9 C10 C11 C12 0.2(3) . . . .
C10 C11 C12 C7 -0.4(3) . . . .
C12 C7 C8 C9 0.5(2) . . . .
C13 Si1 O1 C14 29.82(15) . . . .
C13 Si1 C1 C2 110.28(12) . . . .
C13 Si1 C1 C6 -63.85(12) . . . .
C13 Si1 C7 C8 -23.43(14) . . . .
C13 Si1 C7 C12 155.30(12) . . . .
C14 C15 C16 C17 177.61(12) . . . .
C14 C15 C20 C19 -177.46(12) . . . .
C14 C23 C24 C25 -176.77(12) . . . .
C14 C23 C28 C27 176.75(13) . . . .
C14 C31 N1A C34A -138.7(4) . . . .
C14 C31 C32A C33A 150.7(4) . . . .
C14 C31 N1B C33B 155.3(4) . . . .
C14 C31 C32B C34B -168.0(3) . . . .
C15 C14 C23 C24 -52.26(15) . . . .
C15 C14 C23 C28 129.22(13) . . . .
C15 C14 C31 N1A 173.4(2) . . . .
C15 C14 C31 C32A 54.2(3) . . . .
C15 C14 C31 N1B 47.8(3) . . . .
C15 C14 C31 C32B 163.0(3) . . . .
C15 C16 C17 C18 0.0(2) . . . .
C15 C16 C17 C21 -178.18(13) . . . .
C16 C15 C20 C19 0.5(2) . . . .
C16 C17 C18 C19 0.0(2) . . . .
C17 C18 C19 C20 0.2(2) . . . .
C17 C18 C19 C22 179.51(14) . . . .
C18 C19 C20 C15 -0.4(2) . . . .
C20 C15 C16 C17 -0.3(2) . . . .
C21 C17 C18 C19 178.25(14) . . . .
C22 C19 C20 C15 -179.78(13) . . . .
C23 C14 C15 C16 125.05(13) . . . .
C23 C14 C15 C20 -57.05(15) . . . .
C23 C14 C31 N1A -65.9(3) . . . .
C23 C14 C31 C32A 175.0(3) . . . .
C23 C14 C31 N1B 168.5(3) . . . .
C23 C14 C31 C32B -76.2(3) . . . .
C23 C24 C25 C26 -0.9(2) . . . .
C23 C24 C25 C29 178.69(13) . . . .
C24 C23 C28 C27 -1.7(2) . . . .
C24 C25 C26 C27 -0.1(2) . . . .
C25 C26 C27 C28 0.1(2) . . . .
C25 C26 C27 C30 179.72(16) . . . .
C26 C27 C28 C23 0.8(2) . . . .
C28 C23 C24 C25 1.8(2) . . . .
C29 C25 C26 C27 -179.67(15) . . . .
C30 C27 C28 C23 -178.81(15) . . . .
C31 C14 C15 C16 -110.68(13) . . . .
C31 C14 C15 C20 67.22(15) . . . .
C31 C14 C23 C24 -172.18(11) . . . .
C31 C14 C23 C28 9.31(18) . . . .
C31 N1A C34A C33A 3.2(7) . . . .
C31 C32A C33A C34A -23.9(7) . . . .
C31 N1B C33B C34B -8.0(6) . . . .
C31 C32B C34B C33B 40.7(5) . . . .
N1A C31 C32A C33A 26.1(6) . . . .
C32A C31 N1A C34A -17.6(5) . . . .
C32A C33A C34A N1A 13.0(8) . . . .
N1B C31 C32B C34B -45.0(5) . . . .
N1B C33B C34B C32B -21.3(5) . . . .
C32B C31 N1B C33B 31.0(6) . . . .
