#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:50:42 +0300 (Thu, 05 May 2022) $
#$Revision: 275048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061357.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_7061357
loop_
_publ_author_name
'Jing, Haoyu'
'Wang, Pengzhi'
'Chen, Boyang'
'Jiang, Jianbing'
'Vairaprakash, Pothiappan'
'Liu, Sijia'
'Rong, Jie'
'Chen, Chih-Yuan'
'Nalaoh, Phattananawee'
'Lindsey, Jonathan S.'
_publ_section_title
;
 Synthesis of bacteriochlorins bearing diverse β-substituents
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5534
_journal_page_last               5555
_journal_paper_doi               10.1039/D1NJ05852E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C38 H53 B N2 Si2'
_chemical_formula_sum            'C38 H53 B N2 Si2'
_chemical_formula_weight         604.81
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-30 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.502(5)
_cell_angle_beta                 96.507(5)
_cell_angle_gamma                99.230(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7500(10)
_cell_length_b                   15.783(2)
_cell_length_c                   16.094(2)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.66
_cell_volume                     1836.6(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω 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  0.0503
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40609
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.8876.
The λ/2 correction factor is Not present.
;
_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    1.094
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0382
_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)+(0.0373P)²+0.9376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6248
_reflns_number_total             7529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05852e2.cif
_cod_data_source_block           mo_vippn_jsl_pn4
_cod_depositor_comments
'Adding full bibliography for 7061354--7061359.cif.'
_cod_database_code               7061357
_shelx_shelxl_version_number     2018/3
_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   0.993
_shelx_estimated_absorpt_t_min   0.950
_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, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2A), C13(H13), C15(H15), C18(H18), C24(H24), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C23(H23), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.07619(5) 0.18223(2) 0.15822(3) 0.01778(10) Uani 1 1 d . . . . .
Si2 Si 0.66897(5) 0.82145(3) 0.37309(3) 0.01789(10) Uani 1 1 d . . . . .
N2 N 0.37457(17) 0.56681(8) 0.70093(8) 0.0177(3) Uani 1 1 d . . . . .
H2 H 0.463(2) 0.6011(12) 0.6904(11) 0.027 Uiso 1 1 d R . . . .
N4 N 0.10869(17) 0.45182(8) 0.65223(8) 0.0173(3) Uani 1 1 d . . . . .
H4 H 0.021(2) 0.4190(12) 0.6125(12) 0.026 Uiso 1 1 d R . . . .
C1 C -0.2710(3) 0.15584(14) -0.01248(12) 0.0466(5) Uani 1 1 d . . . . .
H1A H -0.329259 0.183699 -0.052070 0.070 Uiso 1 1 calc GR . . . .
H1B H -0.359961 0.112271 0.000923 0.070 Uiso 1 1 calc GR . . . .
H1C H -0.183428 0.124765 -0.040892 0.070 Uiso 1 1 calc GR . . . .
C2 C -0.1778(2) 0.22912(10) 0.07300(10) 0.0250(3) Uani 1 1 d . . . . .
H2A H -0.271245 0.260067 0.098637 0.030 Uiso 1 1 calc R . . . .
C3 C 0.13079(19) 0.34720(9) 0.30453(9) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.20406(18) 0.42831(9) 0.37620(9) 0.0158(3) Uani 1 1 d . . . . .
C5 C 0.18679(18) 0.43097(9) 0.46238(9) 0.0160(3) Uani 1 1 d . . . . .
H5 H 0.127168 0.378514 0.472916 0.019 Uiso 1 1 calc R . . . .
C6 C 0.25498(18) 0.50881(9) 0.53343(9) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.3801(2) 0.56567(9) 0.78773(9) 0.0182(3) Uani 1 1 d . . . . .
C9 C 0.23954(19) 0.50717(9) 0.80618(9) 0.0176(3) Uani 1 1 d . . . . .
C10 C 0.2393(2) 0.50531(10) 0.89399(10) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.1000(2) 0.44621(11) 0.91171(10) 0.0257(3) Uani 1 1 d . . . . .
H11 H 0.099103 0.443564 0.969905 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3719(2) 0.88080(11) 0.30184(12) 0.0316(4) Uani 1 1 d . . . . .
H12A H 0.295780 0.925435 0.311923 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.303366 0.821775 0.298670 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.416033 0.876798 0.246439 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.5290(2) 0.90957(10) 0.37775(10) 0.0233(3) Uani 1 1 d . . . . .
H13 H 0.477578 0.917290 0.433034 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6390(2) 1.00234(10) 0.38481(12) 0.0296(4) Uani 1 1 d . . . . .
H14A H 0.695073 0.997646 0.332513 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.730756 1.022396 0.437350 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.561236 1.046074 0.389048 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.7356(2) 0.77083(10) 0.26380(10) 0.0240(3) Uani 1 1 d . . . . .
H15 H 0.821091 0.732570 0.275121 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5848(2) 0.70654(12) 0.19291(11) 0.0336(4) Uani 1 1 d . . . . .
H16A H 0.505210 0.741475 0.172367 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.518278 0.664130 0.217684 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.634689 0.672966 0.143410 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.8387(3) 0.84060(13) 0.22811(12) 0.0371(4) Uani 1 1 d . . . . .
H17A H 0.887980 0.809349 0.177265 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.935424 0.880193 0.274062 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.758597 0.876754 0.210255 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.8711(2) 0.86710(10) 0.46231(10) 0.0231(3) Uani 1 1 d . . . . .
H18 H 0.942741 0.919914 0.450810 0.028 Uiso 1 1 calc R . . . .
C19 C 0.8190(3) 0.90086(12) 0.55315(11) 0.0360(4) Uani 1 1 d . . . . .
H19A H 0.747384 0.850534 0.566042 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.750017 0.947861 0.553827 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.926323 0.925786 0.597715 0.054 Uiso 1 1 calc GR . . . .
C20 C 0.9883(2) 0.79748(11) 0.46086(12) 0.0343(4) Uani 1 1 d . . . . .
H20A H 1.083289 0.820706 0.512082 0.051 Uiso 1 1 calc GR . . . .
H20B H 1.040132 0.785997 0.406953 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.916371 0.741158 0.462632 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.45545(19) 0.66226(9) 0.41312(9) 0.0178(3) Uani 1 1 d . . . . .
C22 C 0.36122(18) 0.58388(9) 0.42980(9) 0.0155(3) Uani 1 1 d . . . . .
C23 C 0.29148(18) 0.50510(9) 0.35972(9) 0.0152(3) Uani 1 1 d . . . . .
H23 H 0.303435 0.503777 0.301289 0.018 Uiso 1 1 calc R . . . .
C24 C -0.2447(2) 0.13218(9) 0.21637(10) 0.0216(3) Uani 1 1 d . . . . .
H24 H -0.176028 0.115936 0.264030 0.026 Uiso 1 1 calc R . . . .
C25 C -0.3518(2) 0.20031(11) 0.26175(12) 0.0309(4) Uani 1 1 d . . . . .
H25A H -0.427195 0.215449 0.217181 0.046 Uiso 1 1 calc GR . . . .
H25B H -0.270366 0.255151 0.300016 0.046 Uiso 1 1 calc GR . . . .
H25C H -0.426108 0.173830 0.297013 0.046 Uiso 1 1 calc GR . . . .
C26 C -0.3681(2) 0.04467(10) 0.15711(11) 0.0267(4) Uani 1 1 d . . . . .
H26A H -0.445755 0.019614 0.192011 0.040 Uiso 1 1 calc GR . . . .
H26B H -0.297056 0.000945 0.131576 0.040 Uiso 1 1 calc GR . . . .
H26C H -0.440381 0.057539 0.109883 0.040 Uiso 1 1 calc GR . . . .
C27 C -0.0458(2) 0.30061(11) 0.05183(11) 0.0313(4) Uani 1 1 d . . . . .
H27A H 0.046827 0.272715 0.024879 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.008416 0.349097 0.106173 0.047 Uiso 1 1 calc GR . . . .
H27C H -0.108397 0.325587 0.010939 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.0587(2) 0.09565(10) 0.11384(10) 0.0232(3) Uani 1 1 d . . . . .
H28 H -0.025002 0.042881 0.070128 0.028 Uiso 1 1 calc R . . . .
C29 C 0.2032(2) 0.12761(11) 0.06529(11) 0.0288(4) Uani 1 1 d . . . . .
H29A H 0.285667 0.181023 0.105431 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.148186 0.142862 0.014996 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.268013 0.079351 0.044468 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.1389(2) 0.06141(11) 0.18693(12) 0.0325(4) Uani 1 1 d . . . . .
H30A H 0.208946 0.016734 0.162443 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.043351 0.033478 0.211534 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.215534 0.112185 0.233403 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.3787(2) 0.56254(11) 0.96091(10) 0.0267(3) Uani 1 1 d . . . . .
H31 H 0.378596 0.563295 1.020144 0.032 Uiso 1 1 calc R . . . .
C32 C 0.5134(2) 0.61669(11) 0.94062(10) 0.0277(4) Uani 1 1 d . . . . .
H32 H 0.606673 0.653912 0.986039 0.033 Uiso 1 1 calc R . . . .
C33 C 0.5162(2) 0.61825(10) 0.85376(10) 0.0237(3) Uani 1 1 d . . . . .
H33 H 0.611677 0.655491 0.840761 0.028 Uiso 1 1 calc R . . . .
C34 C -0.0332(2) 0.39299(11) 0.84528(11) 0.0256(3) Uani 1 1 d . . . . .
H34 H -0.126211 0.354191 0.858213 0.031 Uiso 1 1 calc R . . . .
C35 C -0.0350(2) 0.39466(10) 0.75814(10) 0.0217(3) Uani 1 1 d . . . . .
H35 H -0.129316 0.357741 0.713090 0.026 Uiso 1 1 calc R . . . .
C36 C 0.10019(19) 0.44992(9) 0.73828(9) 0.0175(3) Uani 1 1 d . . . . .
C37 C 0.34229(18) 0.58480(9) 0.51549(9) 0.0159(3) Uani 1 1 d . . . . .
H37 H 0.389983 0.638457 0.562767 0.019 Uiso 1 1 calc R . . . .
C38 C 0.5360(2) 0.72683(9) 0.39866(9) 0.0203(3) Uani 1 1 d . . . . .
C39 C 0.0652(2) 0.27931(9) 0.24509(9) 0.0202(3) Uani 1 1 d . . . . .
B1 B 0.2441(2) 0.50921(10) 0.63043(11) 0.0165(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'
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
_geom_angle_publ_flag
C2 Si1 C24 113.25(7) . . ?
C28 Si1 C2 113.81(7) . . ?
C28 Si1 C24 108.38(7) . . ?
C39 Si1 C2 106.42(7) . . ?
C39 Si1 C24 104.55(7) . . ?
C39 Si1 C28 110.00(7) . . ?
C13 Si2 C18 110.21(7) . . ?
C15 Si2 C13 116.18(7) . . ?
C15 Si2 C18 110.36(7) . . ?
C38 Si2 C13 107.19(7) . . ?
C38 Si2 C15 105.93(7) . . ?
C38 Si2 C18 106.39(7) . . ?
C8 N2 H2 116.5(12) . . ?
C8 N2 B1 123.44(13) . . ?
B1 N2 H2 119.7(12) . . ?
C36 N4 H4 116.2(12) . . ?
C36 N4 B1 123.45(13) . . ?
B1 N4 H4 120.1(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
Si1 C2 H2A 106.7 . . ?
C1 C2 Si1 113.23(12) . . ?
C1 C2 H2A 106.7 . . ?
C1 C2 C27 109.68(14) . . ?
C27 C2 Si1 113.49(11) . . ?
C27 C2 H2A 106.7 . . ?
C39 C3 C4 178.32(16) . . ?
C5 C4 C3 120.17(12) . . ?
C5 C4 C23 119.76(12) . . ?
C23 C4 C3 120.06(12) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.69(12) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C37 117.60(12) . . ?
C5 C6 B1 121.13(12) . . ?
C37 C6 B1 121.17(12) . . ?
N2 C8 C9 117.69(13) . . ?
C33 C8 N2 121.88(13) . . ?
C33 C8 C9 120.43(13) . . ?
C8 C9 C36 121.39(13) . . ?
C10 C9 C8 119.26(13) . . ?
C10 C9 C36 119.35(13) . . ?
C11 C10 C9 118.96(14) . . ?
C31 C10 C9 118.80(14) . . ?
C31 C10 C11 122.24(14) . . ?
C10 C11 H11 119.9 . . ?
C34 C11 C10 120.28(14) . . ?
C34 C11 H11 119.9 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
Si2 C13 H13 106.6 . . ?
C12 C13 Si2 113.27(11) . . ?
C12 C13 H13 106.6 . . ?
C12 C13 C14 110.78(13) . . ?
C14 C13 Si2 112.62(11) . . ?
C14 C13 H13 106.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15 105.4 . . ?
C16 C15 Si2 114.90(11) . . ?
C16 C15 H15 105.4 . . ?
C16 C15 C17 110.88(14) . . ?
C17 C15 Si2 113.81(11) . . ?
C17 C15 H15 105.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18 107.6 . . ?
C19 C18 Si2 111.34(12) . . ?
C19 C18 H18 107.6 . . ?
C20 C18 Si2 111.86(10) . . ?
C20 C18 H18 107.6 . . ?
C20 C18 C19 110.65(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C38 C21 C22 178.94(16) . . ?
C23 C22 C21 119.65(12) . . ?
C37 C22 C21 120.82(12) . . ?
C37 C22 C23 119.51(12) . . ?
C4 C23 C22 119.64(12) . . ?
C4 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
Si1 C24 H24 106.5 . . ?
C25 C24 Si1 112.54(10) . . ?
C25 C24 H24 106.5 . . ?
C26 C24 Si1 113.38(11) . . ?
C26 C24 H24 106.5 . . ?
C26 C24 C25 110.88(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28 106.9 . . ?
C29 C28 Si1 114.14(11) . . ?
C29 C28 H28 106.9 . . ?
C29 C28 C30 110.62(14) . . ?
C30 C28 Si1 110.90(11) . . ?
C30 C28 H28 106.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C31 H31 119.8 . . ?
C32 C31 C10 120.39(14) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.28(15) . . ?
C33 C32 H32 119.4 . . ?
C8 C33 C32 119.79(14) . . ?
C8 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C11 C34 H34 119.4 . . ?
C11 C34 C35 121.29(14) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.95(14) . . ?
C36 C35 H35 120.0 . . ?
N4 C36 C9 117.45(13) . . ?
C35 C36 N4 122.40(13) . . ?
C35 C36 C9 120.15(13) . . ?
C6 C37 H37 119.1 . . ?
C22 C37 C6 121.80(12) . . ?
C22 C37 H37 119.1 . . ?
C21 C38 Si2 176.39(14) . . ?
C3 C39 Si1 168.87(14) . . ?
N2 B1 N4 116.44(13) . . ?
N2 B1 C6 120.61(13) . . ?
N4 B1 C6 122.94(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 1.8889(16) . ?
Si1 C24 1.8897(15) . ?
Si1 C28 1.8825(16) . ?
Si1 C39 1.8439(15) . ?
Si2 C13 1.8866(16) . ?
Si2 C15 1.8812(16) . ?
Si2 C18 1.8907(16) . ?
Si2 C38 1.8474(15) . ?
N2 H2 0.869(18) . ?
N2 C8 1.3981(18) . ?
N2 B1 1.413(2) . ?
N4 H4 0.860(18) . ?
N4 C36 1.4024(18) . ?
N4 B1 1.416(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.535(2) . ?
C2 H2A 1.0000 . ?
C2 C27 1.537(2) . ?
C3 C4 1.4392(19) . ?
C3 C39 1.206(2) . ?
C4 C5 1.398(2) . ?
C4 C23 1.3992(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3974(19) . ?
C6 C37 1.4002(19) . ?
C6 B1 1.571(2) . ?
C8 C9 1.426(2) . ?
C8 C33 1.376(2) . ?
C9 C10 1.422(2) . ?
C9 C36 1.427(2) . ?
C10 C11 1.419(2) . ?
C10 C31 1.419(2) . ?
C11 H11 0.9500 . ?
C11 C34 1.370(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.534(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.538(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.535(2) . ?
C15 C17 1.537(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.531(2) . ?
C18 C20 1.531(2) . ?
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 C22 1.4420(19) . ?
C21 C38 1.202(2) . ?
C22 C23 1.4000(19) . ?
C22 C37 1.3994(19) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.535(2) . ?
C24 C26 1.534(2) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.536(2) . ?
C28 C30 1.538(2) . ?
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 0.9500 . ?
C31 C32 1.370(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.408(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.409(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(2) . ?
C37 H37 0.9500 . ?
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
_geom_torsion_publ_flag
N2 C8 C9 C10 -178.98(13) . . . . ?
N2 C8 C9 C36 1.6(2) . . . . ?
N2 C8 C33 C32 178.20(14) . . . . ?
C2 Si1 C24 C25 -57.49(13) . . . . ?
C2 Si1 C24 C26 69.38(13) . . . . ?
C2 Si1 C28 C29 53.58(13) . . . . ?
C2 Si1 C28 C30 179.33(10) . . . . ?
C2 Si1 C39 C3 66.6(7) . . . . ?
C3 C4 C5 C6 -179.45(13) . . . . ?
C3 C4 C23 C22 179.55(13) . . . . ?
C4 C5 C6 C37 -0.1(2) . . . . ?
C4 C5 C6 B1 -176.50(13) . . . . ?
C5 C4 C23 C22 0.1(2) . . . . ?
C5 C6 C37 C22 0.1(2) . . . . ?
C5 C6 B1 N2 150.25(14) . . . . ?
C5 C6 B1 N4 -28.3(2) . . . . ?
C8 N2 B1 N4 3.6(2) . . . . ?
C8 N2 B1 C6 -175.02(13) . . . . ?
C8 C9 C10 C11 -179.32(13) . . . . ?
C8 C9 C10 C31 0.5(2) . . . . ?
C8 C9 C36 N4 1.4(2) . . . . ?
C8 C9 C36 C35 -179.38(13) . . . . ?
C9 C8 C33 C32 -2.2(2) . . . . ?
C9 C10 C11 C34 -1.0(2) . . . . ?
C9 C10 C31 C32 -1.7(2) . . . . ?
C10 C9 C36 N4 -178.02(13) . . . . ?
C10 C9 C36 C35 1.2(2) . . . . ?
C10 C11 C34 C35 0.6(2) . . . . ?
C10 C31 C32 C33 1.0(3) . . . . ?
C11 C10 C31 C32 178.11(15) . . . . ?
C11 C34 C35 C36 0.7(2) . . . . ?
C13 Si2 C15 C16 -71.83(13) . . . . ?
C13 Si2 C15 C17 57.54(15) . . . . ?
C13 Si2 C18 C19 55.55(13) . . . . ?
C13 Si2 C18 C20 179.93(11) . . . . ?
C15 Si2 C13 C12 48.01(13) . . . . ?
C15 Si2 C13 C14 -78.69(13) . . . . ?
C15 Si2 C18 C19 -174.80(11) . . . . ?
C15 Si2 C18 C20 -50.42(13) . . . . ?
C18 Si2 C13 C12 174.45(11) . . . . ?
C18 Si2 C13 C14 47.76(13) . . . . ?
C18 Si2 C15 C16 161.79(12) . . . . ?
C18 Si2 C15 C17 -68.84(14) . . . . ?
C21 C22 C23 C4 178.34(13) . . . . ?
C21 C22 C37 C6 -178.47(13) . . . . ?
C23 C4 C5 C6 0.0(2) . . . . ?
C23 C22 C37 C6 0.0(2) . . . . ?
C24 Si1 C2 C1 -76.81(15) . . . . ?
C24 Si1 C2 C27 157.31(11) . . . . ?
C24 Si1 C28 C29 -179.46(11) . . . . ?
C24 Si1 C28 C30 -53.71(12) . . . . ?
C24 Si1 C39 C3 -53.5(7) . . . . ?
C28 Si1 C2 C1 47.57(15) . . . . ?
C28 Si1 C2 C27 -78.31(13) . . . . ?
C28 Si1 C24 C25 175.23(11) . . . . ?
C28 Si1 C24 C26 -57.90(13) . . . . ?
C28 Si1 C39 C3 -169.7(7) . . . . ?
C31 C10 C11 C34 179.14(15) . . . . ?
C31 C32 C33 C8 1.0(2) . . . . ?
C33 C8 C9 C10 1.4(2) . . . . ?
C33 C8 C9 C36 -177.95(14) . . . . ?
C34 C35 C36 N4 177.56(14) . . . . ?
C34 C35 C36 C9 -1.6(2) . . . . ?
C36 N4 B1 N2 -0.3(2) . . . . ?
C36 N4 B1 C6 178.29(13) . . . . ?
C36 C9 C10 C11 0.1(2) . . . . ?
C36 C9 C10 C31 179.96(14) . . . . ?
C37 C6 B1 N2 -26.0(2) . . . . ?
C37 C6 B1 N4 155.47(14) . . . . ?
C37 C22 C23 C4 -0.1(2) . . . . ?
C38 Si2 C13 C12 -70.17(13) . . . . ?
C38 Si2 C13 C14 163.14(11) . . . . ?
C38 Si2 C15 C16 47.03(14) . . . . ?
C38 Si2 C15 C17 176.41(12) . . . . ?
C38 Si2 C18 C19 -60.34(13) . . . . ?
C38 Si2 C18 C20 64.04(13) . . . . ?
C39 Si1 C2 C1 168.89(13) . . . . ?
C39 Si1 C2 C27 43.01(13) . . . . ?
C39 Si1 C24 C25 57.94(13) . . . . ?
C39 Si1 C24 C26 -175.20(11) . . . . ?
C39 Si1 C28 C29 -65.72(13) . . . . ?
C39 Si1 C28 C30 60.03(12) . . . . ?
B1 N2 C8 C9 -4.2(2) . . . . ?
B1 N2 C8 C33 175.33(14) . . . . ?
B1 N4 C36 C9 -2.1(2) . . . . ?
B1 N4 C36 C35 178.70(14) . . . . ?
B1 C6 C37 C22 176.54(13) . . . . ?
