#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/19/7121972.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_7121972
loop_
_publ_author_name
'Bawari, Deependra'
'Negi, Chandrakala'
'Jaiswal, Kuldeep'
'Prashanth, Billa'
'Choudhury, Angshuman Roy'
'Singh, Sanjay'
_publ_section_title
;
 Group 13 element containing conformationally rigid "N-E-N"
 heteroatomic bridged [3.3](2,6)pyridinophanes (E = B, Al).
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8857
_journal_page_last               8860
_journal_paper_doi               10.1039/c8cc05154b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '1.5(C22 H42 B2 Cl2 N6 Si4)'
_chemical_formula_sum            'C33 H63 B3 Cl3 N9 Si6'
_chemical_formula_weight         893.24
_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             2017-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-21 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.8330(10)
_cell_angle_beta                 110.2060(10)
_cell_angle_gamma                102.878(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3419(4)
_cell_length_b                   14.9551(5)
_cell_length_c                   16.2731(5)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.56
_cell_volume                     2443.71(15)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0152
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18442
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.726
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0397 before and 0.0274 after correction. The Ratio of minimum to maximum transmission is 0.9344. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0387P)²+0.8550P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7954
_reflns_number_total             8893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05154b2.cif
_cod_data_source_block           1_100k_0m
_cod_depositor_comments
'Adding full bibliography for 7121972--7121976.cif.'
_cod_original_cell_volume        2443.71(14)
_cod_database_code               7121972
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C13(H13), C14(H14), C15(H15), C24(H24), C25(H25),
 C26(H26)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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
Cl1 Cl 0.75566(3) 1.01677(2) 0.72271(2) 0.01967(8) Uani 1 1 d .
Cl2 Cl 0.58319(3) 0.61714(2) 0.58016(2) 0.01942(8) Uani 1 1 d .
Si1 Si 1.10018(4) 1.02688(3) 0.82787(3) 0.01838(9) Uani 1 1 d .
Si2 Si 0.46156(4) 0.81790(3) 0.74339(3) 0.01604(9) Uani 1 1 d .
Si3 Si 0.88611(4) 0.81794(3) 0.56397(3) 0.01866(9) Uani 1 1 d .
Si4 Si 0.23626(4) 0.61605(3) 0.47391(3) 0.01744(9) Uani 1 1 d .
N1 N 0.77885(11) 0.83642(8) 0.75171(7) 0.0145(2) Uani 1 1 d .
N2 N 0.96213(11) 0.92740(8) 0.76799(8) 0.0163(2) Uani 1 1 d .
N3 N 0.55285(11) 0.75553(8) 0.70173(7) 0.0147(2) Uani 1 1 d .
N4 N 0.56582(11) 0.79889(8) 0.55174(7) 0.0150(2) Uani 1 1 d .
N5 N 0.79153(11) 0.87986(8) 0.60237(8) 0.0157(2) Uani 1 1 d .
N6 N 0.38146(11) 0.70896(8) 0.53446(8) 0.0170(2) Uani 1 1 d .
C1 C 0.90919(14) 0.85823(10) 0.80365(9) 0.0163(3) Uani 1 1 d .
C2 C 0.95448(14) 0.81164(10) 0.86996(9) 0.0196(3) Uani 1 1 d .
H2 H 1.0453 0.8260 0.9069 0.023 Uiso 1 1 calc R
C3 C 0.85844(15) 0.74262(11) 0.87887(10) 0.0208(3) Uani 1 1 d .
H3 H 0.8848 0.7085 0.9232 0.025 Uiso 1 1 calc R
C4 C 0.72485(14) 0.72135(10) 0.82537(9) 0.0188(3) Uani 1 1 d .
H4 H 0.6619 0.6740 0.8338 0.023 Uiso 1 1 calc R
C5 C 0.68446(13) 0.77000(9) 0.75960(9) 0.0148(3) Uani 1 1 d .
C6 C 1.08862(18) 1.08312(13) 0.93352(12) 0.0360(4) Uani 1 1 d .
H6A H 1.0058 1.0992 0.9186 0.054 Uiso 1 1 calc GR
H6B H 1.1628 1.1409 0.9654 0.054 Uiso 1 1 calc GR
H6C H 1.0912 1.0390 0.9723 0.054 Uiso 1 1 calc GR
C7 C 1.25076(15) 0.98773(12) 0.85740(11) 0.0278(4) Uani 1 1 d .
H7A H 1.2432 0.9388 0.8906 0.042 Uiso 1 1 calc GR
H7B H 1.3279 1.0419 0.8953 0.042 Uiso 1 1 calc GR
H7C H 1.2606 0.9618 0.8019 0.042 Uiso 1 1 calc GR
C8 C 1.10046(17) 1.11071(12) 0.75475(12) 0.0312(4) Uani 1 1 d .
H8A H 1.1127 1.0819 0.7012 0.047 Uiso 1 1 calc GR
H8B H 1.1725 1.1693 0.7886 0.047 Uiso 1 1 calc GR
H8C H 1.0164 1.1252 0.7359 0.047 Uiso 1 1 calc GR
C9 C 0.39838(15) 0.89438(11) 0.66887(10) 0.0219(3) Uani 1 1 d .
H9A H 0.4682 0.9276 0.6523 0.033 Uiso 1 1 calc GR
H9B H 0.3704 0.9408 0.7012 0.033 Uiso 1 1 calc GR
H9C H 0.3233 0.8549 0.6140 0.033 Uiso 1 1 calc GR
C10 C 0.31906(15) 0.73666(11) 0.75328(11) 0.0238(3) Uani 1 1 d .
H10A H 0.2648 0.6906 0.6950 0.036 Uiso 1 1 calc GR
H10B H 0.2661 0.7736 0.7705 0.036 Uiso 1 1 calc GR
H10C H 0.3514 0.7031 0.7995 0.036 Uiso 1 1 calc GR
C11 C 0.57317(15) 0.89387(11) 0.85865(10) 0.0238(3) Uani 1 1 d .
H11A H 0.6036 0.8537 0.8986 0.036 Uiso 1 1 calc GR
H11B H 0.5255 0.9306 0.8827 0.036 Uiso 1 1 calc GR
H11C H 0.6490 0.9372 0.8552 0.036 Uiso 1 1 calc GR
C12 C 0.43566(14) 0.77748(10) 0.49919(9) 0.0173(3) Uani 1 1 d .
C13 C 0.39152(15) 0.82391(11) 0.43219(10) 0.0204(3) Uani 1 1 d .
H13 H 0.3009 0.8097 0.3948 0.024 Uiso 1 1 calc R
C14 C 0.48829(15) 0.89235(11) 0.42351(10) 0.0213(3) Uani 1 1 d .
H14 H 0.4627 0.9263 0.3789 0.026 Uiso 1 1 calc R
C15 C 0.62153(14) 0.91329(10) 0.47753(9) 0.0191(3) Uani 1 1 d .
H15 H 0.6852 0.9603 0.4693 0.023 Uiso 1 1 calc R
C16 C 0.66054(14) 0.86472(10) 0.54367(9) 0.0157(3) Uani 1 1 d .
C17 C 0.23387(17) 0.52487(11) 0.53951(11) 0.0276(4) Uani 1 1 d .
H17A H 0.3031 0.4955 0.5400 0.041 Uiso 1 1 calc GR
H17B H 0.1480 0.4763 0.5114 0.041 Uiso 1 1 calc GR
H17C H 0.2493 0.5548 0.6018 0.041 Uiso 1 1 calc GR
C18 C 0.09552(15) 0.66506(12) 0.45990(11) 0.0285(4) Uani 1 1 d .
H18A H 0.1006 0.6948 0.5195 0.043 Uiso 1 1 calc GR
H18B H 0.0127 0.6137 0.4281 0.043 Uiso 1 1 calc GR
H18C H 0.0991 0.7124 0.4247 0.043 Uiso 1 1 calc GR
C19 C 0.23100(17) 0.56483(12) 0.36055(10) 0.0276(4) Uani 1 1 d .
H19A H 0.2316 0.6135 0.3265 0.041 Uiso 1 1 calc GR
H19B H 0.1506 0.5116 0.3276 0.041 Uiso 1 1 calc GR
H19C H 0.3080 0.5424 0.3679 0.041 Uiso 1 1 calc GR
C20 C 0.93318(15) 0.73163(11) 0.63145(10) 0.0232(3) Uani 1 1 d .
H20A H 1.0041 0.7659 0.6903 0.035 Uiso 1 1 calc GR
H20B H 0.9634 0.6872 0.5988 0.035 Uiso 1 1 calc GR
H20C H 0.8567 0.6965 0.6406 0.035 Uiso 1 1 calc GR
C21 C 1.03894(16) 0.90204(13) 0.56986(12) 0.0300(4) Uani 1 1 d .
H21A H 1.0182 0.9567 0.5485 0.045 Uiso 1 1 calc GR
H21B H 1.0753 0.8700 0.5316 0.045 Uiso 1 1 calc GR
H21C H 1.1037 0.9236 0.6326 0.045 Uiso 1 1 calc GR
C22 C 0.78187(17) 0.75253(13) 0.44376(11) 0.0320(4) Uani 1 1 d .
H22A H 0.6996 0.7105 0.4403 0.048 Uiso 1 1 calc GR
H22B H 0.8292 0.7148 0.4204 0.048 Uiso 1 1 calc GR
H22C H 0.7620 0.7979 0.4074 0.048 Uiso 1 1 calc GR
B1 B 0.82129(15) 0.91569(11) 0.69913(11) 0.0158(3) Uani 1 1 d .
B2 B 0.52185(16) 0.71923(11) 0.60425(10) 0.0158(3) Uani 1 1 d .
Cl3 Cl 0.39899(3) 0.30688(2) -0.01012(2) 0.02040(8) Uani 1 1 d .
Si5 Si 0.80630(4) 0.50393(3) 0.10794(3) 0.02016(10) Uani 1 1 d .
Si6 Si 0.36799(4) 0.75977(3) 0.10496(3) 0.01881(9) Uani 1 1 d .
N7 N 0.50696(11) 0.55449(8) 0.09365(7) 0.0152(2) Uani 1 1 d .
N8 N 0.63600(11) 0.45438(8) 0.07808(8) 0.0160(2) Uani 1 1 d .
N9 N 0.39363(12) 0.65033(8) 0.07499(8) 0.0174(3) Uani 1 1 d .
C23 C 0.57617(14) 0.49745(10) 0.12861(9) 0.0173(3) Uani 1 1 d .
C24 C 0.58287(15) 0.48579(11) 0.21311(10) 0.0222(3) Uani 1 1 d .
H24 H 0.6306 0.4461 0.2406 0.027 Uiso 1 1 calc R
C25 C 0.51985(16) 0.53214(11) 0.25744(10) 0.0254(3) Uani 1 1 d .
H25 H 0.5252 0.5231 0.3150 0.030 Uiso 1 1 calc R
C26 C 0.44954(16) 0.59107(11) 0.22043(10) 0.0233(3) Uani 1 1 d .
H26 H 0.4064 0.6226 0.2507 0.028 Uiso 1 1 calc R
C27 C 0.44617(14) 0.60108(10) 0.13631(9) 0.0178(3) Uani 1 1 d .
C28 C 0.86694(17) 0.60586(13) 0.20859(12) 0.0367(4) Uani 1 1 d .
H28A H 0.8166 0.6509 0.1944 0.055 Uiso 1 1 calc GR
H28B H 0.9604 0.6375 0.2249 0.055 Uiso 1 1 calc GR
H28C H 0.8557 0.5829 0.2595 0.055 Uiso 1 1 calc GR
C29 C 0.89822(16) 0.41680(12) 0.13691(12) 0.0300(4) Uani 1 1 d .
H29A H 0.8801 0.3916 0.1849 0.045 Uiso 1 1 calc GR
H29B H 0.9928 0.4482 0.1579 0.045 Uiso 1 1 calc GR
H29C H 0.8702 0.3647 0.0832 0.045 Uiso 1 1 calc GR
C30 C 0.84098(17) 0.54948(13) 0.01560(12) 0.0326(4) Uani 1 1 d .
H30A H 0.8270 0.4960 -0.0334 0.049 Uiso 1 1 calc GR
H30B H 0.9324 0.5897 0.0394 0.049 Uiso 1 1 calc GR
H30C H 0.7817 0.5867 -0.0077 0.049 Uiso 1 1 calc GR
C31 C 0.35489(17) 0.81828(11) 0.01094(11) 0.0272(3) Uani 1 1 d .
H31A H 0.3411 0.8799 0.0269 0.041 Uiso 1 1 calc GR
H31B H 0.2804 0.7783 -0.0441 0.041 Uiso 1 1 calc GR
H31C H 0.4362 0.8275 0.0004 0.041 Uiso 1 1 calc GR
C32 C 0.51056(17) 0.83381(12) 0.20903(11) 0.0303(4) Uani 1 1 d .
H32A H 0.5156 0.8034 0.2589 0.045 Uiso 1 1 calc GR
H32B H 0.4996 0.8965 0.2247 0.045 Uiso 1 1 calc GR
H32C H 0.5917 0.8406 0.1985 0.045 Uiso 1 1 calc GR
C33 C 0.21551(18) 0.73989(13) 0.12756(13) 0.0351(4) Uani 1 1 d .
H33A H 0.1397 0.7027 0.0720 0.053 Uiso 1 1 calc GR
H33B H 0.2034 0.8011 0.1478 0.053 Uiso 1 1 calc GR
H33C H 0.2230 0.7053 0.1748 0.053 Uiso 1 1 calc GR
B3 B 0.54519(16) 0.39249(11) -0.01216(10) 0.0160(3) Uani 1 1 d .
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
_geom_angle_site_symmetry_3
N2 Si1 C6 109.14(7) . .
N2 Si1 C7 108.83(7) . .
N2 Si1 C8 107.86(7) . .
C6 Si1 C7 109.08(8) . .
C6 Si1 C8 110.19(9) . .
C8 Si1 C7 111.69(8) . .
N3 Si2 C9 111.12(6) . .
N3 Si2 C10 112.19(6) . .
N3 Si2 C11 107.80(6) . .
C10 Si2 C9 108.43(7) . .
C11 Si2 C9 109.24(7) . .
C11 Si2 C10 107.99(7) . .
N5 Si3 C20 112.06(6) . .
N5 Si3 C21 110.70(7) . .
N5 Si3 C22 106.69(7) . .
C21 Si3 C20 108.62(7) . .
C21 Si3 C22 109.41(8) . .
C22 Si3 C20 109.33(8) . .
N6 Si4 C17 107.91(7) . .
N6 Si4 C18 107.91(7) . .
N6 Si4 C19 109.80(7) . .
C17 Si4 C18 111.43(8) . .
C17 Si4 C19 110.35(8) . .
C18 Si4 C19 109.40(8) . .
C1 N1 B1 86.55(10) . .
C5 N1 C1 124.08(12) . .
C5 N1 B1 149.33(12) . .
C1 N2 Si1 126.47(10) . .
C1 N2 B1 89.37(10) . .
B1 N2 Si1 132.35(9) . .
C5 N3 Si2 117.15(9) . .
C5 N3 B2 114.77(11) . .
B2 N3 Si2 124.15(10) . .
C12 N4 B2 86.60(10) . .
C16 N4 C12 123.77(12) . .
C16 N4 B2 149.61(12) . .
C16 N5 Si3 117.93(9) . .
C16 N5 B1 115.13(11) . .
B1 N5 Si3 122.79(10) . .
C12 N6 Si4 125.21(10) . .
C12 N6 B2 89.76(10) . .
B2 N6 Si4 135.70(10) . .
N1 C1 N2 101.23(11) . .
N1 C1 C2 121.09(13) . .
N1 C1 B1 52.56(8) . .
N2 C1 C2 137.66(13) . .
N2 C1 B1 48.67(8) . .
C2 C1 B1 173.45(12) . .
C1 C2 H2 122.2 . .
C1 C2 C3 115.62(13) . .
C3 C2 H2 122.2 . .
C2 C3 H3 118.7 . .
C2 C3 C4 122.65(13) . .
C4 C3 H3 118.7 . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.50(13) . .
C5 C4 H4 120.2 . .
N1 C5 N3 117.97(12) . .
N1 C5 C4 117.05(12) . .
C4 C5 N3 124.98(12) . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si1 C8 H8A 109.5 . .
Si1 C8 H8B 109.5 . .
Si1 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si2 C9 H9A 109.5 . .
Si2 C9 H9B 109.5 . .
Si2 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si2 C10 H10A 109.5 . .
Si2 C10 H10B 109.5 . .
Si2 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si2 C11 H11A 109.5 . .
Si2 C11 H11B 109.5 . .
Si2 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 N6 101.35(11) . .
N4 C12 C13 121.10(13) . .
N4 C12 B2 52.66(8) . .
N6 C12 C13 137.54(14) . .
N6 C12 B2 48.69(8) . .
C13 C12 B2 173.65(13) . .
C12 C13 H13 122.2 . .
C14 C13 C12 115.67(13) . .
C14 C13 H13 122.2 . .
C13 C14 H14 118.7 . .
C13 C14 C15 122.66(13) . .
C15 C14 H14 118.7 . .
C14 C15 H15 120.3 . .
C16 C15 C14 119.38(13) . .
C16 C15 H15 120.3 . .
N4 C16 N5 118.00(12) . .
N4 C16 C15 117.41(13) . .
C15 C16 N5 124.59(13) . .
Si4 C17 H17A 109.5 . .
Si4 C17 H17B 109.5 . .
Si4 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si4 C18 H18A 109.5 . .
Si4 C18 H18B 109.5 . .
Si4 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si4 C19 H19A 109.5 . .
Si4 C19 H19B 109.5 . .
Si4 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Si3 C20 H20A 109.5 . .
Si3 C20 H20B 109.5 . .
Si3 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si3 C21 H21A 109.5 . .
Si3 C21 H21B 109.5 . .
Si3 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si3 C22 H22A 109.5 . .
Si3 C22 H22B 109.5 . .
Si3 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Cl1 B1 C1 119.45(9) . .
N1 B1 Cl1 108.63(9) . .
N1 B1 C1 40.90(7) . .
N2 B1 Cl1 114.29(10) . .
N2 B1 N1 82.85(9) . .
N2 B1 C1 41.96(7) . .
N5 B1 Cl1 113.51(10) . .
N5 B1 N1 116.28(12) . .
N5 B1 N2 117.54(12) . .
N5 B1 C1 126.78(11) . .
Cl2 B2 C12 119.11(9) . .
N3 B2 Cl2 113.54(10) . .
N3 B2 N4 115.98(11) . .
N3 B2 N6 118.30(12) . .
N3 B2 C12 127.10(11) . .
N4 B2 Cl2 109.14(9) . .
N4 B2 C12 40.74(7) . .
N6 B2 Cl2 113.68(10) . .
N6 B2 N4 82.29(9) . .
N6 B2 C12 41.55(7) . .
N8 Si5 C28 107.26(7) . .
N8 Si5 C29 111.80(7) . .
N8 Si5 C30 111.97(7) . .
C28 Si5 C30 108.04(9) . .
C29 Si5 C28 109.14(8) . .
C29 Si5 C30 108.53(8) . .
N9 Si6 C31 108.50(6) . .
N9 Si6 C32 108.65(7) . .
N9 Si6 C33 109.09(7) . .
C31 Si6 C32 109.82(8) . .
C31 Si6 C33 111.30(8) . .
C32 Si6 C33 109.43(8) . .
C23 N7 C27 123.89(12) . .
C23 N7 B3 149.55(12) . 2_665
C27 N7 B3 86.50(10) . 2_665
C23 N8 Si5 118.31(9) . .
C23 N8 B3 115.29(11) . .
B3 N8 Si5 123.24(10) . .
C27 N9 Si6 124.06(10) . .
C27 N9 B3 89.53(10) . 2_665
B3 N9 Si6 135.90(9) 2_665 .
N7 C23 N8 118.31(12) . .
N7 C23 C24 116.81(13) . .
C24 C23 N8 124.88(13) . .
C23 C24 H24 119.9 . .
C23 C24 C25 120.11(14) . .
C25 C24 H24 119.9 . .
C24 C25 H25 118.9 . .
C26 C25 C24 122.17(13) . .
C26 C25 H25 118.9 . .
C25 C26 H26 122.1 . .
C25 C26 C27 115.74(14) . .
C27 C26 H26 122.1 . .
N7 C27 N9 101.42(11) . .
N7 C27 C26 121.26(13) . .
N7 C27 B3 52.71(8) . 2_665
N9 C27 C26 137.32(14) . .
N9 C27 B3 48.71(8) . 2_665
C26 C27 B3 173.93(13) . 2_665
Si5 C28 H28A 109.5 . .
Si5 C28 H28B 109.5 . .
Si5 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si5 C29 H29A 109.5 . .
Si5 C29 H29B 109.5 . .
Si5 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si5 C30 H30A 109.5 . .
Si5 C30 H30B 109.5 . .
Si5 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si6 C31 H31A 109.5 . .
Si6 C31 H31B 109.5 . .
Si6 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si6 C32 H32A 109.5 . .
Si6 C32 H32B 109.5 . .
Si6 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Si6 C33 H33A 109.5 . .
Si6 C33 H33B 109.5 . .
Si6 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Cl3 B3 C27 118.45(9) . 2_665
N7 B3 Cl3 108.35(9) 2_665 .
N7 B3 C27 40.79(7) 2_665 2_665
N8 B3 Cl3 113.33(10) . .
N8 B3 N7 116.80(12) . 2_665
N8 B3 N9 117.81(12) . 2_665
N8 B3 C27 127.96(11) . 2_665
N9 B3 Cl3 114.23(10) 2_665 .
N9 B3 N7 82.55(9) 2_665 2_665
N9 B3 C27 41.75(7) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 B1 1.8726(16) .
Cl2 B2 1.8566(16) .
Si1 N2 1.7541(12) .
Si1 C6 1.8550(17) .
Si1 C7 1.8589(16) .
Si1 C8 1.8564(16) .
Si2 N3 1.7672(12) .
Si2 C9 1.8664(15) .
Si2 C10 1.8650(15) .
Si2 C11 1.8643(15) .
Si3 N5 1.7682(12) .
Si3 C20 1.8692(15) .
Si3 C21 1.8634(17) .
Si3 C22 1.8657(17) .
Si4 N6 1.7471(12) .
Si4 C17 1.8575(16) .
Si4 C18 1.8598(16) .
Si4 C19 1.8609(15) .
N1 C1 1.3577(18) .
N1 C5 1.3451(18) .
N1 B1 1.6465(19) .
N2 C1 1.3840(18) .
N2 B1 1.5546(19) .
N3 C5 1.4086(18) .
N3 B2 1.4831(19) .
N4 C12 1.3588(18) .
N4 C16 1.3440(18) .
N4 B2 1.6554(19) .
N5 C16 1.4051(18) .
N5 B1 1.4743(19) .
N6 C12 1.3787(18) .
N6 B2 1.5611(19) .
C1 C2 1.386(2) .
C1 B1 2.070(2) .
C2 H2 0.9500 .
C2 C3 1.388(2) .
C3 H3 0.9500 .
C3 C4 1.394(2) .
C4 H4 0.9500 .
C4 C5 1.3907(19) .
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 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.390(2) .
C12 B2 2.078(2) .
C13 H13 0.9500 .
C13 C14 1.387(2) .
C14 H14 0.9500 .
C14 C15 1.393(2) .
C15 H15 0.9500 .
C15 C16 1.3914(19) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Cl3 B3 1.8693(16) .
Si5 N8 1.7661(12) .
Si5 C28 1.8621(17) .
Si5 C29 1.8606(16) .
Si5 C30 1.8654(17) .
Si6 N9 1.7511(12) .
Si6 C31 1.8548(16) .
Si6 C32 1.8556(16) .
Si6 C33 1.8597(17) .
N7 C23 1.3440(18) .
N7 C27 1.3562(18) .
N7 B3 1.6515(18) 2_665
N8 C23 1.4033(18) .
N8 B3 1.4788(19) .
N9 C27 1.3798(18) .
N9 B3 1.5569(19) 2_665
C23 C24 1.391(2) .
C24 H24 0.9500 .
C24 C25 1.391(2) .
C25 H25 0.9500 .
C25 C26 1.386(2) .
C26 H26 0.9500 .
C26 C27 1.388(2) .
C27 B3 2.072(2) 2_665
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
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 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
B3 N7 1.6515(18) 2_665
B3 N9 1.5569(19) 2_665
B3 C27 2.072(2) 2_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188892
