#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:24:39 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/74/7047499.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_7047499
loop_
_publ_author_name
'Dhara, Debabrata'
'Vijayakanth, Thangavel'
'Nayak, Mithilesh Kumar'
'Kalita, Pankaj'
'Boomishankar, Ramamoorthy'
'Yildiz, Cem Burak'
'Chandrasekhar, Vadapalli'
'Jana, Anukul'
_publ_section_title
;
 Contrasting reactivity of (boryl)(aryl)lithium-amide with electrophiles:
 N- vs. p-aryl-C-nucleophilic substitution.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14411
_journal_page_last               14415
_journal_paper_doi               10.1039/c8dt03201g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C30 H39 B Cl3 N Si, C3 H7'
_chemical_formula_sum            'C33 H46 B Cl3 N Si'
_chemical_formula_weight         601.96
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-16
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-06-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                99.984(6)
_cell_angle_beta                 99.791(6)
_cell_angle_gamma                93.044(8)
_cell_formula_units_Z            2
_cell_length_a                   9.180(3)
_cell_length_b                   13.123(4)
_cell_length_c                   14.146(4)
_cell_measurement_reflns_used    3063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.358
_cell_measurement_theta_min      2.47
_cell_volume                     1647.9(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.700
_diffrn_reflns_theta_min         1.487
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0710 before and 0.0627 after correction. The Ratio of minimum to maximum transmission is 0.9005. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0056(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0625
_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)+(0.0737P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4737
_reflns_number_total             7616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03201g2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7047497--7047501.cif.'
_cod_original_cell_volume        1648.0(8)
_cod_database_code               7047499
_shelx_shelxl_version_number     2016/4
_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   0.970
_shelx_estimated_absorpt_t_min   0.957
_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.a Ternary CH refined with riding coordinates:
 C21(H21), C61(H61)
2.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C1S(H1SA,H1SB)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C9P(H9P), C3(H3), C11P(H11P), C5P(H5P), C3P(H3P)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C63(H63A,H63B,H63C), C23(H23A,H23B,H23C), C14(H14A,
 H14B,H14C), C62(H62A,H62B,H62C), C11(H11A,H11B,H11C), C2S(H2SA,H2SB,H2SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cl2 Cl 1.05151(9) 0.77693(6) 0.89739(6) 0.0330(2) Uani 1 1 d .
Si1 Si 0.89896(9) 0.70139(7) 0.95484(6) 0.0226(2) Uani 1 1 d .
Cl1 Cl 1.01808(11) 0.63098(8) 1.05515(7) 0.0506(3) Uani 1 1 d .
Cl3 Cl 0.78403(10) 0.80832(9) 1.02501(9) 0.0665(4) Uani 1 1 d .
N1 N 0.4823(2) 0.38556(17) 0.65024(16) 0.0149(5) Uani 1 1 d .
H1 H 0.414708 0.414903 0.614525 0.018 Uiso 1 1 calc R
C6 C 0.7372(3) 0.4655(2) 0.7188(2) 0.0145(6) Uani 1 1 d .
C1 C 0.5840(3) 0.4588(2) 0.7206(2) 0.0143(6) Uani 1 1 d .
C21 C 0.3570(3) 0.5213(2) 0.7897(2) 0.0162(6) Uani 1 1 d .
H21 H 0.314734 0.449139 0.758268 0.019 Uiso 1 1 calc R
C8P C 0.2060(3) 0.1739(2) 0.5684(2) 0.0163(6) Uani 1 1 d .
C7P C 0.3237(3) 0.2339(2) 0.5444(2) 0.0158(6) Uani 1 1 d .
C1P C 0.5798(3) 0.2062(2) 0.6772(2) 0.0161(6) Uani 1 1 d .
C5 C 0.8282(3) 0.5399(2) 0.7891(2) 0.0173(6) Uani 1 1 d .
H5 H 0.931721 0.544701 0.788932 0.021 Uiso 1 1 calc R
C2P C 0.6138(3) 0.2155(2) 0.7793(2) 0.0173(6) Uani 1 1 d .
C2 C 0.5245(3) 0.5271(2) 0.7905(2) 0.0153(6) Uani 1 1 d .
C12P C 0.3011(3) 0.2641(2) 0.4528(2) 0.0166(6) Uani 1 1 d .
C9P C 0.0721(3) 0.1492(2) 0.5025(2) 0.0182(6) Uani 1 1 d .
H9P H -0.005156 0.108432 0.519054 0.022 Uiso 1 1 calc R
C6P C 0.6493(3) 0.1291(2) 0.6203(2) 0.0167(6) Uani 1 1 d .
C4 C 0.7740(3) 0.6082(2) 0.8603(2) 0.0170(6) Uani 1 1 d .
C10P C 0.0483(3) 0.1823(2) 0.4137(2) 0.0182(6) Uani 1 1 d .
C3 C 0.6197(3) 0.5998(2) 0.8584(2) 0.0175(6) Uani 1 1 d .
H3 H 0.580033 0.645578 0.905414 0.021 Uiso 1 1 calc R
C11P C 0.1651(3) 0.2381(2) 0.3893(2) 0.0203(7) Uani 1 1 d .
H11P H 0.152031 0.259031 0.327591 0.024 Uiso 1 1 calc R
C61 C 0.8060(3) 0.3985(2) 0.6406(2) 0.0184(6) Uani 1 1 d .
H61 H 0.727015 0.345025 0.601416 0.022 Uiso 1 1 calc R
C64 C 0.7871(3) 0.0813(2) 0.7666(2) 0.0218(7) Uani 1 1 d .
C5P C 0.7490(3) 0.0684(2) 0.6652(2) 0.0215(7) Uani 1 1 d .
H5P H 0.792364 0.016743 0.625785 0.026 Uiso 1 1 calc R
C3P C 0.7170(3) 0.1544(2) 0.8220(2) 0.0211(7) Uani 1 1 d .
H3P H 0.739955 0.163400 0.891129 0.025 Uiso 1 1 calc R
C22 C 0.2841(3) 0.5958(2) 0.7279(2) 0.0249(7) Uani 1 1 d .
H22A H 0.176649 0.589428 0.725361 0.037 Uiso 1 1 calc GR
H22B H 0.305125 0.578641 0.661562 0.037 Uiso 1 1 calc GR
H22C H 0.323964 0.667238 0.757055 0.037 Uiso 1 1 calc GR
C15 C 0.4222(3) 0.3242(2) 0.4190(2) 0.0216(7) Uani 1 1 d .
H15A H 0.393519 0.324704 0.349178 0.032 Uiso 1 1 calc GR
H15B H 0.515092 0.290942 0.430610 0.032 Uiso 1 1 calc GR
H15C H 0.436298 0.395669 0.455580 0.032 Uiso 1 1 calc GR
C10 C 0.5407(3) 0.2892(2) 0.8489(2) 0.0233(7) Uani 1 1 d .
H10A H 0.511756 0.253082 0.898758 0.035 Uiso 1 1 calc GR
H10B H 0.452416 0.312866 0.812258 0.035 Uiso 1 1 calc GR
H10C H 0.610833 0.349264 0.880342 0.035 Uiso 1 1 calc GR
C12 C 0.6215(3) 0.1133(2) 0.5102(2) 0.0218(7) Uani 1 1 d .
H12A H 0.666544 0.173395 0.489857 0.033 Uiso 1 1 calc GR
H12B H 0.514414 0.105700 0.485238 0.033 Uiso 1 1 calc GR
H12C H 0.665534 0.050469 0.483980 0.033 Uiso 1 1 calc GR
C13 C 0.2199(3) 0.1409(2) 0.6665(2) 0.0229(7) Uani 1 1 d .
H13A H 0.131201 0.096653 0.667940 0.034 Uiso 1 1 calc GR
H13B H 0.229894 0.202544 0.718083 0.034 Uiso 1 1 calc GR
H13C H 0.307717 0.102081 0.677067 0.034 Uiso 1 1 calc GR
C63 C 0.9334(3) 0.3416(2) 0.6849(2) 0.0245(7) Uani 1 1 d .
H63A H 1.013240 0.392342 0.723015 0.037 Uiso 1 1 calc GR
H63B H 0.970948 0.297606 0.632587 0.037 Uiso 1 1 calc GR
H63C H 0.897856 0.298332 0.727633 0.037 Uiso 1 1 calc GR
C23 C 0.3190(3) 0.5438(3) 0.8926(2) 0.0276(7) Uani 1 1 d .
H23A H 0.375982 0.501645 0.933923 0.041 Uiso 1 1 calc GR
H23B H 0.212688 0.526454 0.888646 0.041 Uiso 1 1 calc GR
H23C H 0.344022 0.617534 0.920733 0.041 Uiso 1 1 calc GR
C14 C -0.1016(3) 0.1614(3) 0.3471(2) 0.0271(7) Uani 1 1 d .
H14A H -0.161558 0.219712 0.361837 0.041 Uiso 1 1 calc GR
H14B H -0.152142 0.097578 0.357211 0.041 Uiso 1 1 calc GR
H14C H -0.088293 0.153376 0.278963 0.041 Uiso 1 1 calc GR
C62 C 0.8569(3) 0.4648(2) 0.5712(2) 0.0256(7) Uani 1 1 d .
H62A H 0.772116 0.497117 0.540441 0.038 Uiso 1 1 calc GR
H62B H 0.898198 0.420615 0.520783 0.038 Uiso 1 1 calc GR
H62C H 0.933095 0.518893 0.608108 0.038 Uiso 1 1 calc GR
C11 C 0.8965(3) 0.0149(3) 0.8144(2) 0.0288(8) Uani 1 1 d .
H11A H 0.996633 0.035329 0.805183 0.043 Uiso 1 1 calc GR
H11B H 0.869778 -0.058352 0.784632 0.043 Uiso 1 1 calc GR
H11C H 0.894043 0.024634 0.884379 0.043 Uiso 1 1 calc GR
B1 B 0.4673(3) 0.2760(2) 0.6260(2) 0.0154(7) Uani 1 1 d .
C2S C 0.4883(4) 0.8948(3) 0.7769(3) 0.0439(10) Uani 1 1 d .
H2SA H 0.476555 0.958963 0.750769 0.066 Uiso 1 1 calc GR
H2SB H 0.428541 0.837033 0.731075 0.066 Uiso 1 1 calc GR
H2SC H 0.592912 0.880523 0.785887 0.066 Uiso 1 1 calc GR
C3S C 0.5201(4) 0.9948(3) 0.9506(3) 0.0424(9) Uani 1 1 d .
H3SA H 0.627486 0.985787 0.957106 0.051 Uiso 1 1 calc R
H3SB H 0.503550 1.060821 0.927024 0.051 Uiso 1 1 calc R
C1S C 0.4373(4) 0.9071(3) 0.8735(3) 0.0461(10) Uani 1 1 d .
H1SA H 0.447888 0.841338 0.898373 0.055 Uiso 1 1 calc R
H1SB H 0.330482 0.918645 0.862877 0.055 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
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
Cl1 Si1 Cl2 105.34(6) .
Cl1 Si1 Cl3 108.37(7) .
Cl3 Si1 Cl2 108.40(6) .
C4 Si1 Cl2 111.45(10) .
C4 Si1 Cl1 112.09(10) .
C4 Si1 Cl3 110.95(10) .
C1 N1 H1 113.2 .
B1 N1 H1 113.2 .
B1 N1 C1 133.5(2) .
C1 C6 C61 123.1(2) .
C5 C6 C1 117.7(2) .
C5 C6 C61 119.1(2) .
C6 C1 N1 121.4(2) .
C6 C1 C2 121.1(3) .
C2 C1 N1 117.5(2) .
C2 C21 H21 107.8 .
C2 C21 C23 113.0(2) .
C22 C21 H21 107.8 .
C22 C21 C2 110.0(2) .
C22 C21 C23 110.2(2) .
C23 C21 H21 107.8 .
C7P C8P C13 121.2(3) .
C9P C8P C7P 119.8(3) .
C9P C8P C13 118.9(2) .
C8P C7P B1 119.4(2) .
C12P C7P C8P 118.0(3) .
C12P C7P B1 122.1(2) .
C2P C1P C6P 117.2(3) .
C2P C1P B1 122.2(2) .
C6P C1P B1 120.6(3) .
C6 C5 H5 118.5 .
C6 C5 C4 123.1(3) .
C4 C5 H5 118.5 .
C1P C2P C10 123.0(3) .
C3P C2P C1P 120.5(3) .
C3P C2P C10 116.5(3) .
C1 C2 C21 120.5(2) .
C3 C2 C1 118.8(2) .
C3 C2 C21 120.6(2) .
C7P C12P C15 121.8(3) .
C11P C12P C7P 120.3(3) .
C11P C12P C15 117.9(3) .
C8P C9P H9P 119.0 .
C10P C9P C8P 122.0(3) .
C10P C9P H9P 119.0 .
C1P C6P C12 121.5(3) .
C5P C6P C1P 120.6(3) .
C5P C6P C12 117.9(3) .
C5 C4 Si1 121.6(2) .
C5 C4 C3 117.3(3) .
C3 C4 Si1 121.1(2) .
C9P C10P C11P 117.9(3) .
C9P C10P C14 120.9(3) .
C11P C10P C14 121.1(3) .
C2 C3 C4 122.1(3) .
C2 C3 H3 119.0 .
C4 C3 H3 119.0 .
C12P C11P H11P 119.1 .
C10P C11P C12P 121.9(3) .
C10P C11P H11P 119.1 .
C6 C61 H61 107.7 .
C63 C61 C6 112.3(2) .
C63 C61 H61 107.7 .
C63 C61 C62 110.8(2) .
C62 C61 C6 110.4(2) .
C62 C61 H61 107.7 .
C5P C64 C11 121.2(3) .
C3P C64 C5P 117.6(3) .
C3P C64 C11 121.2(3) .
C6P C5P C64 121.8(3) .
C6P C5P H5P 119.1 .
C64 C5P H5P 119.1 .
C2P C3P H3P 118.9 .
C64 C3P C2P 122.2(3) .
C64 C3P H3P 118.9 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22B 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C12P C15 H15A 109.5 .
C12P C15 H15B 109.5 .
C12P C15 H15C 109.5 .
H15A C15 H15B 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C2P C10 H10A 109.5 .
C2P C10 H10B 109.5 .
C2P C10 H10C 109.5 .
H10A C10 H10B 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C6P C12 H12A 109.5 .
C6P C12 H12B 109.5 .
C6P C12 H12C 109.5 .
H12A C12 H12B 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C8P C13 H13A 109.5 .
C8P C13 H13B 109.5 .
C8P C13 H13C 109.5 .
H13A C13 H13B 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C61 C63 H63A 109.5 .
C61 C63 H63B 109.5 .
C61 C63 H63C 109.5 .
H63A C63 H63B 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
C21 C23 H23A 109.5 .
C21 C23 H23B 109.5 .
C21 C23 H23C 109.5 .
H23A C23 H23B 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C10P C14 H14A 109.5 .
C10P C14 H14B 109.5 .
C10P C14 H14C 109.5 .
H14A C14 H14B 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C61 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
C61 C62 H62C 109.5 .
H62A C62 H62B 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C64 C11 H11A 109.5 .
C64 C11 H11B 109.5 .
C64 C11 H11C 109.5 .
H11A C11 H11B 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
N1 B1 C7P 111.9(2) .
N1 B1 C1P 122.5(3) .
C1P B1 C7P 125.6(2) .
H2SA C2S H2SB 109.5 .
H2SA C2S H2SC 109.5 .
H2SB C2S H2SC 109.5 .
C1S C2S H2SA 109.5 .
C1S C2S H2SB 109.5 .
C1S C2S H2SC 109.5 .
C3S C3S H3SA 108.2 2_677
C3S C3S H3SB 108.2 2_677
C3S C3S C1S 116.3(4) 2_677
H3SA C3S H3SB 107.4 .
C1S C3S H3SA 108.2 .
C1S C3S H3SB 108.2 .
C2S C1S C3S 114.6(3) .
C2S C1S H1SA 108.6 .
C2S C1S H1SB 108.6 .
C3S C1S H1SA 108.6 .
C3S C1S H1SB 108.6 .
H1SA C1S H1SB 107.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2 Si1 2.0306(12) .
Si1 Cl1 2.0241(13) .
Si1 Cl3 2.0243(13) .
Si1 C4 1.834(3) .
N1 H1 0.8800 .
N1 C1 1.430(3) .
N1 B1 1.412(4) .
C6 C1 1.409(4) .
C6 C5 1.391(4) .
C6 C61 1.534(4) .
C1 C2 1.416(4) .
C21 H21 1.0000 .
C21 C2 1.534(4) .
C21 C22 1.528(4) .
C21 C23 1.537(4) .
C8P C7P 1.425(4) .
C8P C9P 1.396(4) .
C8P C13 1.511(4) .
C7P C12P 1.405(4) .
C7P B1 1.600(4) .
C1P C2P 1.407(4) .
C1P C6P 1.428(4) .
C1P B1 1.584(4) .
C5 H5 0.9500 .
C5 C4 1.403(4) .
C2P C3P 1.400(4) .
C2P C10 1.523(4) .
C2 C3 1.381(4) .
C12P C11P 1.396(4) .
C12P C15 1.518(4) .
C9P H9P 0.9500 .
C9P C10P 1.386(4) .
C6P C5P 1.389(4) .
C6P C12 1.511(4) .
C4 C3 1.411(4) .
C10P C11P 1.392(4) .
C10P C14 1.512(4) .
C3 H3 0.9500 .
C11P H11P 0.9500 .
C61 H61 1.0000 .
C61 C63 1.525(4) .
C61 C62 1.532(4) .
C64 C5P 1.396(4) .
C64 C3P 1.387(4) .
C64 C11 1.514(4) .
C5P H5P 0.9500 .
C3P H3P 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C2S C1S 1.504(5) .
C3S C3S 1.492(7) 2_677
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C1S 1.511(5) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
