#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:19:18 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132553.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_7132553
loop_
_publ_author_name
'Liu, Rui'
'Mondal, Kartik Chandra'
'Wang, Chenfeng'
'Suthar, Sonam'
'Fang, Zijie'
'Zuo, Darui'
'Li, Yan'
_publ_section_title
;
 Synthesis of SiN/SiS-heterocycles via the reactions of a
 bis-silylene with isocyanate/isothiocyanate molecules.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1148
_journal_page_last               1151
_journal_paper_doi               10.1039/d3cc04950g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C48 H64 B10 F6 N6 O3 Si2'
_chemical_formula_sum            'C48 H64 B10 F6 N6 O3 Si2'
_chemical_formula_weight         1051.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.975(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.118(3)
_cell_length_b                   18.777(4)
_cell_length_c                   20.911(4)
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.316
_cell_measurement_theta_min      2.191
_cell_volume                     5460(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40756
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         1.949
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1648 before and 0.0918 after correction.
The Ratio of minimum to maximum transmission is 0.7630.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1204
_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)+25.0302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7577
_reflns_number_total             12458
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04950g2.cif
_cod_data_source_block           220525li_lidz236494_zcs_0m
_cod_depositor_comments
'Adding full bibliography for 7132552--7132556.cif.'
_cod_database_code               7132553
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C38(H38), C28(H28), C36(H36), C24(H24), C25(H25), C41(H41),
 C40(H40), C39(H39), C8(H8), C12(H12), C5(H5), C1(H1A), C4(H4A), C11(H11),
 C9(H9A), C2(H2A), C10(H10A)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C18(H18A,H18B,H18C), C42(H42A,H42B,H42C), C35(H35A,
 H35B,H35C), C21(H21A,H21B,H21C), C15(H15A,H15B,H15C), C43(H43A,H43B,H43C),
 C32(H32A,H32B,H32C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1), B4(H4), B8(H8A), B7(H7), B2(H2), B9(H9), B10(H10), B3(H3), B5(H5A),
 B6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Si2 Si 0.68775(9) 0.23664(7) 0.48948(6) 0.0286(3) Uani 1 1 d . . . . .
Si1 Si 0.47481(9) 0.25796(7) 0.42809(6) 0.0276(3) Uani 1 1 d . . . . .
O3 O 0.7405(2) 0.31343(19) 0.53538(17) 0.0390(9) Uani 1 1 d . . . . .
N6 N 0.3508(3) 0.2534(2) 0.43995(18) 0.0295(9) Uani 1 1 d . . . . .
N5 N 0.4023(3) 0.3106(2) 0.36381(18) 0.0307(9) Uani 1 1 d . . . . .
N3 N 0.8133(3) 0.2187(2) 0.4754(2) 0.0349(10) Uani 1 1 d . . . . .
N2 N 0.5871(3) 0.3486(2) 0.5228(2) 0.0345(10) Uani 1 1 d . . . . .
N4 N 0.7480(3) 0.1772(2) 0.55405(19) 0.0329(9) Uani 1 1 d . . . . .
N1 N 0.7012(3) 0.4062(2) 0.6005(2) 0.0407(11) Uani 1 1 d . . . . .
F4 F 0.1484(3) 0.5315(2) 0.6137(3) 0.1016(17) Uani 1 1 d . . . . .
F3 F 1.2094(3) 0.4230(2) 0.7962(3) 0.1012(17) Uani 1 1 d . . . . .
O2 O 0.2899(3) 0.5102(3) 0.5940(3) 0.0716(14) Uani 1 1 d . . . . .
F2 F 1.1116(4) 0.4990(3) 0.7499(3) 0.121(2) Uani 1 1 d . . . . .
C48 C 0.3220(4) 0.2946(3) 0.3870(2) 0.0321(11) Uani 1 1 d . . . . .
C45 C 0.5138(4) 0.1706(3) 0.3974(2) 0.0317(11) Uani 1 1 d . . . . .
C23 C 0.5087(3) 0.3860(3) 0.5416(2) 0.0338(11) Uani 1 1 d . . . . .
C37 C 0.2222(4) 0.3155(3) 0.3583(2) 0.0352(12) Uani 1 1 d . . . . .
C22 C 0.6800(4) 0.3587(3) 0.5553(2) 0.0353(12) Uani 1 1 d . . . . .
O1 O 1.0759(4) 0.3863(3) 0.7420(3) 0.0903(18) Uani 1 1 d . . . . .
C46 C 0.6326(3) 0.1584(3) 0.4254(2) 0.0320(11) Uani 1 1 d . . . . .
C44 C 0.5757(4) 0.2857(3) 0.4814(2) 0.0323(11) Uani 1 1 d . . . . .
C30 C 0.2923(4) 0.2252(3) 0.4876(2) 0.0369(12) Uani 1 1 d . . . . .
C47 C 0.8309(4) 0.1809(3) 0.5304(2) 0.0358(12) Uani 1 1 d . . . . .
F5 F 0.2043(4) 0.4257(3) 0.6272(3) 0.135(2) Uani 1 1 d . . . . .
C34 C 0.4161(4) 0.3589(3) 0.3088(2) 0.0370(12) Uani 1 1 d . . . . .
C14 C 0.8800(4) 0.2464(3) 0.4333(3) 0.0421(13) Uani 1 1 d . . . . .
C27 C 0.3722(4) 0.4639(3) 0.5132(3) 0.0428(13) Uani 1 1 d . . . . .
H27 H 0.331292 0.490205 0.482264 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7324(4) 0.1546(3) 0.6197(2) 0.0385(12) Uani 1 1 d . . . . .
C38 C 0.1826(4) 0.3771(3) 0.3769(3) 0.0453(14) Uani 1 1 d . . . . .
H38 H 0.217244 0.405360 0.409271 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4466(4) 0.4241(3) 0.4954(3) 0.0398(13) Uani 1 1 d . . . . .
H28 H 0.454716 0.423094 0.452223 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1705(4) 0.2724(3) 0.3107(3) 0.0446(14) Uani 1 1 d . . . . .
H36 H 0.197436 0.230653 0.297940 0.053 Uiso 1 1 calc R U . . .
F6 F 0.1620(4) 0.4653(4) 0.5327(3) 0.138(2) Uani 1 1 d . . . . .
C6 C 0.7962(4) 0.4073(3) 0.6347(3) 0.0409(13) Uani 1 1 d . . . . .
C24 C 0.4944(4) 0.3865(3) 0.6055(3) 0.0459(14) Uani 1 1 d . . . . .
H24 H 0.534848 0.360251 0.636676 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9236(4) 0.1473(3) 0.5592(3) 0.0444(14) Uani 1 1 d . . . . .
C26 C 0.3601(4) 0.4639(3) 0.5758(3) 0.0497(15) Uani 1 1 d . . . . .
C25 C 0.4196(4) 0.4263(3) 0.6232(3) 0.0513(15) Uani 1 1 d . . . . .
H25 H 0.410095 0.427485 0.666109 0.062 Uiso 1 1 calc R U . . .
C41 C 0.0778(4) 0.2925(4) 0.2825(3) 0.0559(17) Uani 1 1 d . . . . .
H41 H 0.041729 0.263212 0.251609 0.067 Uiso 1 1 calc R U . . .
C16 C 0.9453(4) 0.1877(4) 0.4151(3) 0.0531(16) Uani 1 1 d . . . . .
H16A H 0.906818 0.147764 0.397528 0.080 Uiso 1 1 calc R U . . .
H16B H 0.989294 0.172939 0.453019 0.080 Uiso 1 1 calc R U . . .
H16C H 0.980747 0.205357 0.383166 0.080 Uiso 1 1 calc R U . . .
C40 C 0.0392(4) 0.3550(4) 0.2998(3) 0.0551(17) Uani 1 1 d . . . . .
H40 H -0.021896 0.368654 0.279433 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8179(4) 0.2774(3) 0.3724(3) 0.0491(15) Uani 1 1 d . . . . .
H17A H 0.858084 0.302325 0.347236 0.074 Uiso 1 1 calc R U . . .
H17B H 0.771651 0.309707 0.384807 0.074 Uiso 1 1 calc R U . . .
H17C H 0.784976 0.239426 0.346879 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6401(4) 0.1924(4) 0.6311(3) 0.0509(16) Uani 1 1 d . . . . .
H20A H 0.588118 0.180109 0.596891 0.076 Uiso 1 1 calc R U . . .
H20B H 0.649875 0.242970 0.631460 0.076 Uiso 1 1 calc R U . . .
H20C H 0.624748 0.177584 0.672040 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2467(4) 0.2859(3) 0.5196(3) 0.0526(16) Uani 1 1 d . . . . .
H29A H 0.295829 0.318290 0.539276 0.079 Uiso 1 1 calc R U . . .
H29B H 0.213427 0.267140 0.552191 0.079 Uiso 1 1 calc R U . . .
H29C H 0.201914 0.310740 0.487370 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3621(4) 0.1856(3) 0.5394(3) 0.0511(16) Uani 1 1 d . . . . .
H31A H 0.389973 0.146350 0.519754 0.077 Uiso 1 1 calc R U . . .
H31B H 0.328171 0.168024 0.572132 0.077 Uiso 1 1 calc R U . . .
H31C H 0.412093 0.217449 0.558783 0.077 Uiso 1 1 calc R U . . .
C39 C 0.0900(4) 0.3976(3) 0.3471(3) 0.0551(16) Uani 1 1 d . . . . .
H39 H 0.063248 0.439726 0.359169 0.066 Uiso 1 1 calc R U . . .
B1 B 0.5931(4) 0.1782(3) 0.3445(3) 0.0328(13) Uani 1 1 d . . . . .
H1 H 0.610023 0.228815 0.322584 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7202(5) 0.0740(3) 0.6222(3) 0.0560(17) Uani 1 1 d . . . . .
H18A H 0.710124 0.060267 0.664745 0.084 Uiso 1 1 calc R U . . .
H18B H 0.776979 0.051083 0.612763 0.084 Uiso 1 1 calc R U . . .
H18C H 0.665691 0.059816 0.590648 0.084 Uiso 1 1 calc R U . . .
C8 C 0.9973(4) 0.1873(4) 0.5944(3) 0.0589(18) Uani 1 1 d . . . . .
H8 H 0.988420 0.235799 0.600249 0.071 Uiso 1 1 calc R U . . .
C42 C 0.3562(5) 0.4268(3) 0.3055(3) 0.0534(16) Uani 1 1 d . . . . .
H42A H 0.378304 0.460057 0.276483 0.080 Uiso 1 1 calc R U . . .
H42B H 0.362724 0.447469 0.348045 0.080 Uiso 1 1 calc R U . . .
H42C H 0.289838 0.415630 0.289981 0.080 Uiso 1 1 calc R U . . .
B4 B 0.6231(5) 0.0277(3) 0.3589(3) 0.0417(15) Uani 1 1 d . . . . .
H4 H 0.659357 -0.020569 0.345581 0.050 Uiso 1 1 calc R U . . .
F1 F 1.0839(4) 0.4441(5) 0.8313(3) 0.158(3) Uani 1 1 d . . . . .
C35 C 0.3933(5) 0.3187(4) 0.2446(3) 0.0628(19) Uani 1 1 d . . . . .
H35A H 0.326821 0.304923 0.236806 0.094 Uiso 1 1 calc R U . . .
H35B H 0.433001 0.277011 0.246505 0.094 Uiso 1 1 calc R U . . .
H35C H 0.405710 0.348981 0.209928 0.094 Uiso 1 1 calc R U . . .
C21 C 0.8143(4) 0.1792(4) 0.6732(3) 0.0602(18) Uani 1 1 d . . . . .
H21A H 0.826292 0.229013 0.667817 0.090 Uiso 1 1 calc R U . . .
H21B H 0.871495 0.152587 0.670395 0.090 Uiso 1 1 calc R U . . .
H21C H 0.796445 0.171507 0.714923 0.090 Uiso 1 1 calc R U . . .
C15 C 0.9407(4) 0.3072(4) 0.4676(3) 0.0578(17) Uani 1 1 d . . . . .
H15A H 0.977614 0.290089 0.507554 0.087 Uiso 1 1 calc R U . . .
H15B H 0.899167 0.345000 0.476743 0.087 Uiso 1 1 calc R U . . .
H15C H 0.983331 0.324763 0.440131 0.087 Uiso 1 1 calc R U . . .
C43 C 0.5222(4) 0.3806(3) 0.3222(3) 0.0555(16) Uani 1 1 d . . . . .
H43A H 0.535352 0.411385 0.288155 0.083 Uiso 1 1 calc R U . . .
H43B H 0.561723 0.338803 0.323875 0.083 Uiso 1 1 calc R U . . .
H43C H 0.536007 0.405188 0.362993 0.083 Uiso 1 1 calc R U . . .
C3 C 0.9801(4) 0.3990(4) 0.7074(4) 0.0604(18) Uani 1 1 d . . . . .
C12 C 0.9369(5) 0.0753(4) 0.5521(3) 0.0617(19) Uani 1 1 d . . . . .
H12 H 0.887489 0.047978 0.529143 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8769(4) 0.4069(4) 0.6056(3) 0.0565(17) Uani 1 1 d . . . . .
H5 H 0.868860 0.408708 0.560536 0.068 Uiso 1 1 calc R U . . .
B8 B 0.4987(5) 0.0422(3) 0.3307(3) 0.0380(14) Uani 1 1 d . . . . .
H8A H 0.454162 0.003600 0.299171 0.046 Uiso 1 1 calc R U . . .
C1 C 0.8111(5) 0.4086(4) 0.7014(3) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.758630 0.413139 0.722500 0.079 Uiso 1 1 calc R U . . .
C32 C 0.2159(4) 0.1730(3) 0.4552(3) 0.0566(17) Uani 1 1 d . . . . .
H32A H 0.172625 0.197087 0.421667 0.085 Uiso 1 1 calc R U . . .
H32B H 0.180684 0.154747 0.487000 0.085 Uiso 1 1 calc R U . . .
H32C H 0.246418 0.134356 0.436596 0.085 Uiso 1 1 calc R U . . .
B7 B 0.4797(4) 0.1348(3) 0.3216(3) 0.0365(14) Uani 1 1 d . . . . .
H7 H 0.422517 0.157009 0.284525 0.044 Uiso 1 1 calc R U . . .
B2 B 0.6813(5) 0.1123(3) 0.3673(3) 0.0369(14) Uani 1 1 d . . . . .
H2 H 0.755880 0.119695 0.359759 0.044 Uiso 1 1 calc R U . . .
B9 B 0.5854(4) 0.0964(3) 0.3017(3) 0.0395(14) Uani 1 1 d . . . . .
H9 H 0.597564 0.093247 0.251241 0.047 Uiso 1 1 calc R U . . .
C01T C 1.1191(5) 0.4372(4) 0.7772(4) 0.068(2) Uani 1 1 d . . . . .
B10 B 0.5498(4) 0.1071(3) 0.4558(3) 0.0347(13) Uani 1 1 d . . . . .
H10 H 0.538264 0.111783 0.506353 0.042 Uiso 1 1 calc R U . . .
B3 B 0.6547(5) 0.0672(3) 0.4362(3) 0.0359(14) Uani 1 1 d . . . . .
H3 H 0.711785 0.045102 0.473419 0.043 Uiso 1 1 calc R U . . .
B5 B 0.5430(5) 0.0248(3) 0.4142(3) 0.0394(14) Uani 1 1 d . . . . .
H5A H 0.527034 -0.025264 0.437527 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9688(4) 0.4039(4) 0.6407(4) 0.0641(19) Uani 1 1 d . . . . .
H4A H 1.021972 0.405133 0.619889 0.077 Uiso 1 1 calc R U . . .
B6 B 0.4532(5) 0.0909(3) 0.3911(3) 0.0368(14) Uani 1 1 d . . . . .
H6 H 0.378816 0.084376 0.399390 0.044 Uiso 1 1 calc R U . . .
C01Z C 0.2069(7) 0.4859(5) 0.5925(5) 0.085(3) Uani 1 1 d . . . . .
C11 C 1.0235(6) 0.0429(5) 0.5790(4) 0.076(2) Uani 1 1 d . . . . .
H11 H 1.031715 -0.005833 0.574267 0.091 Uiso 1 1 calc R U . . .
C9 C 1.0850(5) 0.1555(6) 0.6214(3) 0.076(2) Uani 1 1 d . . . . .
H9A H 1.134504 0.182461 0.644723 0.091 Uiso 1 1 calc R U . . .
C2 C 0.9035(5) 0.4031(5) 0.7382(3) 0.079(2) Uani 1 1 d . . . . .
H2A H 0.912131 0.402375 0.783338 0.094 Uiso 1 1 calc R U . . .
C10 C 1.0962(6) 0.0831(6) 0.6124(4) 0.087(3) Uani 1 1 d . . . . .
H10A H 1.154339 0.061527 0.629497 0.104 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O3 Si2 N3 85.04(18) . . ?
O3 Si2 N4 89.92(18) . . ?
O3 Si2 C46 171.1(2) . . ?
O3 Si2 C47 84.94(18) . . ?
N3 Si2 C46 91.77(19) . . ?
N3 Si2 C47 35.50(17) . . ?
N4 Si2 N3 71.24(19) . . ?
N4 Si2 C46 96.9(2) . . ?
N4 Si2 C47 35.83(17) . . ?
C46 Si2 C47 97.27(19) . . ?
C44 Si2 O3 85.2(2) . . ?
C44 Si2 N3 155.4(2) . . ?
C44 Si2 N4 131.3(2) . . ?
C44 Si2 C46 94.4(2) . . ?
C44 Si2 C47 163.7(2) . . ?
N6 Si1 N5 72.27(18) . . ?
N6 Si1 C48 36.29(17) . . ?
N6 Si1 C45 110.7(2) . . ?
N5 Si1 C48 35.98(17) . . ?
N5 Si1 C45 112.4(2) . . ?
C45 Si1 C48 116.6(2) . . ?
C44 Si1 N6 129.3(2) . . ?
C44 Si1 N5 127.1(2) . . ?
C44 Si1 C48 140.3(2) . . ?
C44 Si1 C45 103.1(2) . . ?
C22 O3 Si2 116.6(3) . . ?
C48 N6 Si1 91.2(3) . . ?
C48 N6 C30 128.6(4) . . ?
C30 N6 Si1 139.9(3) . . ?
C48 N5 Si1 90.7(3) . . ?
C48 N5 C34 129.9(4) . . ?
C34 N5 Si1 139.2(3) . . ?
C47 N3 Si2 89.9(3) . . ?
C47 N3 C14 130.7(4) . . ?
C14 N3 Si2 137.8(4) . . ?
C23 N2 C44 123.6(4) . . ?
C22 N2 C23 121.0(4) . . ?
C22 N2 C44 113.6(4) . . ?
C47 N4 Si2 91.1(3) . . ?
C47 N4 C19 128.9(4) . . ?
C19 N4 Si2 136.5(3) . . ?
C22 N1 C6 117.4(5) . . ?
C01Z O2 C26 117.7(6) . . ?
N6 C48 Si1 52.5(2) . . ?
N6 C48 C37 127.7(4) . . ?
N5 C48 Si1 53.3(2) . . ?
N5 C48 N6 105.8(4) . . ?
N5 C48 C37 126.5(4) . . ?
C37 C48 Si1 177.4(4) . . ?
C46 C45 Si1 109.3(3) . . ?
C46 C45 B1 60.9(3) . . ?
C46 C45 B7 111.7(4) . . ?
C46 C45 B10 60.5(3) . . ?
C46 C45 B6 111.1(4) . . ?
B1 C45 Si1 114.3(3) . . ?
B1 C45 B7 63.0(3) . . ?
B1 C45 B10 111.8(4) . . ?
B1 C45 B6 113.3(4) . . ?
B7 C45 Si1 127.4(4) . . ?
B7 C45 B10 112.8(4) . . ?
B7 C45 B6 62.0(3) . . ?
B10 C45 Si1 115.5(3) . . ?
B6 C45 Si1 128.0(3) . . ?
B6 C45 B10 62.1(3) . . ?
C28 C23 N2 119.4(5) . . ?
C24 C23 N2 121.4(5) . . ?
C24 C23 C28 119.2(5) . . ?
C38 C37 C48 120.9(5) . . ?
C38 C37 C36 120.4(5) . . ?
C36 C37 C48 118.6(5) . . ?
O3 C22 N2 111.5(4) . . ?
N1 C22 O3 126.3(5) . . ?
N1 C22 N2 122.2(5) . . ?
C01T O1 C3 118.3(6) . . ?
C45 C46 Si2 111.8(3) . . ?
C45 C46 B1 60.0(3) . . ?
C45 C46 B2 108.4(4) . . ?
C45 C46 B10 60.5(3) . . ?
C45 C46 B3 108.7(4) . . ?
B1 C46 Si2 120.6(3) . . ?
B1 C46 B2 61.3(3) . . ?
B1 C46 B3 110.9(4) . . ?
B2 C46 Si2 131.8(3) . . ?
B2 C46 B3 61.1(3) . . ?
B10 C46 Si2 111.4(3) . . ?
B10 C46 B1 111.0(4) . . ?
B10 C46 B2 111.0(4) . . ?
B10 C46 B3 61.4(3) . . ?
B3 C46 Si2 125.3(3) . . ?
Si1 C44 Si2 121.0(3) . . ?
N2 C44 Si2 110.6(3) . . ?
N2 C44 Si1 128.4(4) . . ?
N6 C30 C29 110.6(4) . . ?
N6 C30 C31 106.4(4) . . ?
N6 C30 C32 111.2(4) . . ?
C29 C30 C31 109.0(5) . . ?
C29 C30 C32 110.8(5) . . ?
C31 C30 C32 108.8(5) . . ?
N3 C47 Si2 54.6(3) . . ?
N3 C47 N4 107.4(4) . . ?
N3 C47 C13 126.4(5) . . ?
N4 C47 Si2 53.1(2) . . ?
N4 C47 C13 126.2(5) . . ?
C13 C47 Si2 177.4(4) . . ?
N5 C34 C42 113.1(4) . . ?
N5 C34 C35 109.9(4) . . ?
N5 C34 C43 105.8(4) . . ?
C42 C34 C43 107.6(5) . . ?
C35 C34 C42 110.1(5) . . ?
C35 C34 C43 110.1(5) . . ?
N3 C14 C16 111.5(5) . . ?
N3 C14 C17 107.1(4) . . ?
N3 C14 C15 110.1(4) . . ?
C16 C14 C17 110.5(5) . . ?
C16 C14 C15 110.1(5) . . ?
C15 C14 C17 107.5(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(5) . . ?
N4 C19 C20 106.0(4) . . ?
N4 C19 C18 110.5(4) . . ?
N4 C19 C21 111.9(4) . . ?
C18 C19 C20 110.4(5) . . ?
C18 C19 C21 110.5(5) . . ?
C21 C19 C20 107.4(5) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(6) . . ?
C39 C38 H38 120.0 . . ?
C23 C28 C27 120.5(5) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C41 119.0(6) . . ?
C41 C36 H36 120.5 . . ?
C5 C6 N1 124.2(5) . . ?
C1 C6 N1 118.8(5) . . ?
C1 C6 C5 117.0(5) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C8 C13 C47 120.9(6) . . ?
C12 C13 C47 120.1(6) . . ?
C12 C13 C8 119.0(6) . . ?
C27 C26 O2 118.2(6) . . ?
C27 C26 C25 122.3(5) . . ?
C25 C26 O2 119.1(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(5) . . ?
C26 C25 H25 120.7 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.6(6) . . ?
C40 C41 H41 119.7 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.5(6) . . ?
C39 C40 H40 119.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.3(6) . . ?
C40 C39 H39 120.3 . . ?
C45 B1 C46 59.1(3) . . ?
C45 B1 H1 123.7 . . ?
C45 B1 B7 58.5(3) . . ?
C45 B1 B2 106.2(4) . . ?
C45 B1 B9 105.4(4) . . ?
C46 B1 H1 122.5 . . ?
C46 B1 B7 106.7(4) . . ?
C46 B1 B2 59.4(3) . . ?
C46 B1 B9 106.9(4) . . ?
B7 B1 H1 122.1 . . ?
B2 B1 H1 121.7 . . ?
B2 B1 B7 108.2(4) . . ?
B2 B1 B9 60.4(3) . . ?
B9 B1 H1 122.5 . . ?
B9 B1 B7 59.7(3) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C8 H8 119.6 . . ?
C13 C8 C9 120.8(7) . . ?
C9 C8 H8 119.6 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
B8 B4 H4 121.2 . . ?
B8 B4 B2 108.0(4) . . ?
B8 B4 B9 60.1(4) . . ?
B2 B4 H4 122.1 . . ?
B9 B4 H4 121.7 . . ?
B9 B4 B2 59.9(3) . . ?
B3 B4 H4 121.6 . . ?
B3 B4 B8 108.7(4) . . ?
B3 B4 B2 59.7(3) . . ?
B3 B4 B9 108.0(4) . . ?
B5 B4 H4 121.6 . . ?
B5 B4 B8 60.7(4) . . ?
B5 B4 B2 107.6(4) . . ?
B5 B4 B9 108.3(5) . . ?
B5 B4 B3 59.9(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C43 H43A 109.5 . . ?
C34 C43 H43B 109.5 . . ?
C34 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 C3 O1 117.0(6) . . ?
C2 C3 O1 122.0(7) . . ?
C2 C3 C4 121.0(6) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 H5 118.7 . . ?
B4 B8 H8A 122.0 . . ?
B4 B8 B9 60.1(4) . . ?
B4 B8 B5 59.1(3) . . ?
B7 B8 B4 108.1(4) . . ?
B7 B8 H8A 121.6 . . ?
B7 B8 B9 60.0(4) . . ?
B7 B8 B5 107.8(4) . . ?
B7 B8 B6 59.9(3) . . ?
B9 B8 H8A 122.0 . . ?
B9 B8 B5 107.1(4) . . ?
B5 B8 H8A 122.3 . . ?
B6 B8 B4 107.6(4) . . ?
B6 B8 H8A 121.8 . . ?
B6 B8 B9 107.7(4) . . ?
B6 B8 B5 60.2(3) . . ?
C6 C1 H1A 119.3 . . ?
C6 C1 C2 121.5(6) . . ?
C2 C1 H1A 119.3 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 B7 B1 58.5(3) . . ?
C45 B7 B8 105.9(4) . . ?
C45 B7 H7 124.0 . . ?
C45 B7 B9 105.3(4) . . ?
C45 B7 B6 59.2(3) . . ?
B1 B7 H7 122.1 . . ?
B8 B7 B1 107.9(4) . . ?
B8 B7 H7 121.9 . . ?
B8 B7 B9 60.3(4) . . ?
B9 B7 B1 59.7(3) . . ?
B9 B7 H7 122.2 . . ?
B6 B7 B1 107.5(4) . . ?
B6 B7 B8 60.1(3) . . ?
B6 B7 H7 121.5 . . ?
B6 B7 B9 108.1(4) . . ?
C46 B2 B1 59.3(3) . . ?
C46 B2 B4 106.4(4) . . ?
C46 B2 H2 123.0 . . ?
C46 B2 B9 106.5(4) . . ?
C46 B2 B3 60.0(3) . . ?
B1 B2 B4 107.9(4) . . ?
B1 B2 H2 121.5 . . ?
B1 B2 B9 60.1(3) . . ?
B1 B2 B3 108.5(4) . . ?
B4 B2 H2 122.3 . . ?
B9 B2 B4 59.9(4) . . ?
B9 B2 H2 122.1 . . ?
B3 B2 B4 59.6(3) . . ?
B3 B2 H2 121.4 . . ?
B3 B2 B9 107.9(5) . . ?
B1 B9 B4 107.7(4) . . ?
B1 B9 B8 108.1(4) . . ?
B1 B9 B7 60.6(3) . . ?
B1 B9 B2 59.5(3) . . ?
B1 B9 H9 121.7 . . ?
B4 B9 H9 121.9 . . ?
B8 B9 B4 59.9(4) . . ?
B8 B9 H9 121.8 . . ?
B7 B9 B4 107.7(4) . . ?
B7 B9 B8 59.7(3) . . ?
B7 B9 B2 108.1(4) . . ?
B7 B9 H9 121.7 . . ?
B2 B9 B4 60.2(4) . . ?
B2 B9 B8 108.1(4) . . ?
B2 B9 H9 121.7 . . ?
F3 C01T F1 104.8(7) . . ?
F2 C01T F3 108.7(7) . . ?
F2 C01T O1 114.8(7) . . ?
F2 C01T F1 106.1(7) . . ?
O1 C01T F3 111.3(7) . . ?
O1 C01T F1 110.5(8) . . ?
C45 B10 C46 59.0(3) . . ?
C45 B10 H10 123.5 . . ?
C45 B10 B3 106.5(4) . . ?
C45 B10 B5 105.8(4) . . ?
C45 B10 B6 58.9(3) . . ?
C46 B10 H10 122.3 . . ?
C46 B10 B3 60.1(3) . . ?
C46 B10 B5 106.9(4) . . ?
C46 B10 B6 107.2(4) . . ?
B3 B10 H10 121.7 . . ?
B3 B10 B6 108.3(4) . . ?
B5 B10 H10 122.6 . . ?
B5 B10 B3 59.5(3) . . ?
B5 B10 B6 60.3(3) . . ?
B6 B10 H10 121.6 . . ?
C46 B3 B4 106.4(4) . . ?
C46 B3 B2 58.9(3) . . ?
C46 B3 B10 58.5(3) . . ?
C46 B3 H3 123.6 . . ?
C46 B3 B5 106.1(4) . . ?
B4 B3 B2 60.7(3) . . ?
B4 B3 B10 107.5(5) . . ?
B4 B3 H3 121.9 . . ?
B2 B3 B10 106.9(4) . . ?
B2 B3 H3 121.7 . . ?
B10 B3 H3 122.3 . . ?
B5 B3 B4 59.7(4) . . ?
B5 B3 B2 108.2(4) . . ?
B5 B3 B10 60.2(3) . . ?
B5 B3 H3 121.9 . . ?
B4 B5 B8 60.3(4) . . ?
B4 B5 B10 108.1(4) . . ?
B4 B5 B3 60.3(4) . . ?
B4 B5 H5A 121.5 . . ?
B4 B5 B6 108.1(4) . . ?
B8 B5 H5A 121.8 . . ?
B10 B5 B8 107.7(4) . . ?
B10 B5 H5A 121.8 . . ?
B10 B5 B6 60.0(3) . . ?
B3 B5 B8 108.7(4) . . ?
B3 B5 B10 60.3(3) . . ?
B3 B5 H5A 121.0 . . ?
B3 B5 B6 108.7(4) . . ?
B6 B5 B8 59.6(3) . . ?
B6 B5 H5A 121.7 . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 H4A 120.8 . . ?
C45 B6 B8 105.5(4) . . ?
C45 B6 B7 58.8(3) . . ?
C45 B6 B10 59.0(3) . . ?
C45 B6 B5 105.3(4) . . ?
C45 B6 H6 124.1 . . ?
B8 B6 B10 107.9(4) . . ?
B8 B6 B5 60.3(3) . . ?
B8 B6 H6 122.1 . . ?
B7 B6 B8 60.0(3) . . ?
B7 B6 B10 107.6(4) . . ?
B7 B6 B5 107.9(4) . . ?
B7 B6 H6 121.7 . . ?
B10 B6 B5 59.6(3) . . ?
B10 B6 H6 121.8 . . ?
B5 B6 H6 122.3 . . ?
F4 C01Z F5 106.7(7) . . ?
F4 C01Z F6 106.0(8) . . ?
O2 C01Z F4 113.2(8) . . ?
O2 C01Z F5 113.8(8) . . ?
O2 C01Z F6 114.4(8) . . ?
F5 C01Z F6 101.8(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 H11 120.2 . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 C8 118.5(8) . . ?
C10 C9 H9A 120.7 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C11 C10 C9 121.3(7) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
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
Si2 O3 1.819(4) . ?
Si2 N3 1.878(4) . ?
Si2 N4 1.842(4) . ?
Si2 C46 2.049(5) . ?
Si2 C44 1.813(5) . ?
Si2 C47 2.304(5) . ?
Si1 N6 1.812(4) . ?
Si1 N5 1.832(4) . ?
Si1 C48 2.285(5) . ?
Si1 C45 1.879(5) . ?
Si1 C44 1.730(5) . ?
O3 C22 1.323(6) . ?
N6 C48 1.353(6) . ?
N6 C30 1.497(6) . ?
N5 C48 1.342(6) . ?
N5 C34 1.504(6) . ?
N3 C47 1.338(6) . ?
N3 C14 1.489(6) . ?
N2 C23 1.421(6) . ?
N2 C22 1.382(6) . ?
N2 C44 1.457(6) . ?
N4 C47 1.349(6) . ?
N4 C19 1.489(6) . ?
N1 C22 1.296(6) . ?
N1 C6 1.407(7) . ?
F4 C01Z 1.317(8) . ?
F3 C01T 1.297(8) . ?
O2 C26 1.420(7) . ?
O2 C01Z 1.252(10) . ?
F2 C01T 1.290(8) . ?
C48 C37 1.487(7) . ?
C45 C46 1.694(7) . ?
C45 B1 1.710(7) . ?
C45 B7 1.711(7) . ?
C45 B10 1.720(7) . ?
C45 B6 1.718(8) . ?
C23 C28 1.386(7) . ?
C23 C24 1.385(7) . ?
C37 C38 1.369(7) . ?
C37 C36 1.388(7) . ?
O1 C3 1.438(7) . ?
O1 C01T 1.292(8) . ?
C46 B1 1.726(7) . ?
C46 B2 1.729(7) . ?
C46 B10 1.720(8) . ?
C46 B3 1.749(8) . ?
C30 C29 1.520(7) . ?
C30 C31 1.525(7) . ?
C30 C32 1.526(8) . ?
C47 C13 1.484(7) . ?
F5 C01Z 1.347(10) . ?
C34 C42 1.526(7) . ?
C34 C35 1.524(8) . ?
C34 C43 1.530(8) . ?
C14 C16 1.527(8) . ?
C14 C17 1.531(7) . ?
C14 C15 1.529(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(7) . ?
C27 C26 1.349(8) . ?
C19 C20 1.538(7) . ?
C19 C18 1.526(8) . ?
C19 C21 1.534(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.401(8) . ?
C28 H28 0.9300 . ?
C36 H36 0.9300 . ?
C36 C41 1.392(8) . ?
F6 C01Z 1.358(11) . ?
C6 C5 1.383(8) . ?
C6 C1 1.373(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(8) . ?
C13 C8 1.387(9) . ?
C13 C12 1.376(9) . ?
C26 C25 1.378(8) . ?
C25 H25 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.368(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C39 1.374(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C39 H39 0.9300 . ?
B1 H1 1.1000 . ?
B1 B7 1.786(8) . ?
B1 B2 1.761(8) . ?
B1 B9 1.771(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.401(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
B4 H4 1.1000 . ?
B4 B8 1.774(9) . ?
B4 B2 1.784(9) . ?
B4 B9 1.778(9) . ?
B4 B3 1.763(8) . ?
B4 B5 1.753(9) . ?
F1 C01T 1.318(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C3 C4 1.381(9) . ?
C3 C2 1.354(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.395(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(9) . ?
B8 H8A 1.1000 . ?
B8 B7 1.766(9) . ?
B8 B9 1.777(9) . ?
B8 B5 1.781(9) . ?
B8 B6 1.769(8) . ?
C1 H1A 0.9300 . ?
C1 C2 1.399(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
B7 H7 1.1000 . ?
B7 B9 1.772(9) . ?
B7 B6 1.765(8) . ?
B2 H2 1.1000 . ?
B2 B9 1.777(9) . ?
B2 B3 1.767(8) . ?
B9 H9 1.1000 . ?
B10 H10 1.1000 . ?
B10 B3 1.770(8) . ?
B10 B5 1.767(8) . ?
B10 B6 1.775(9) . ?
B3 H3 1.1000 . ?
B3 B5 1.756(9) . ?
B5 H5A 1.1000 . ?
B5 B6 1.780(9) . ?
C4 H4A 0.9300 . ?
B6 H6 1.1000 . ?
C11 H11 0.9300 . ?
C11 C10 1.365(12) . ?
C9 H9A 0.9300 . ?
C9 C10 1.385(12) . ?
C2 H2A 0.9300 . ?
C10 H10A 0.9300 . ?
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
Si2 O3 C22 N2 -16.0(5) . . . . ?
Si2 O3 C22 N1 162.4(4) . . . . ?
Si2 N3 C47 N4 4.6(4) . . . . ?
Si2 N3 C47 C13 -177.0(5) . . . . ?
Si2 N3 C14 C16 -147.1(4) . . . . ?
Si2 N3 C14 C17 -26.1(7) . . . . ?
Si2 N3 C14 C15 90.5(6) . . . . ?
Si2 N4 C47 N3 -4.7(4) . . . . ?
Si2 N4 C47 C13 177.0(5) . . . . ?
Si2 N4 C19 C20 1.4(7) . . . . ?
Si2 N4 C19 C18 120.9(5) . . . . ?
Si2 N4 C19 C21 -115.5(5) . . . . ?
Si2 C46 B1 C45 -99.0(4) . . . . ?
Si2 C46 B1 B7 -134.4(4) . . . . ?
Si2 C46 B1 B2 124.0(4) . . . . ?
Si2 C46 B1 B9 162.9(3) . . . . ?
Si2 C46 B2 B1 -106.7(5) . . . . ?
Si2 C46 B2 B4 151.9(4) . . . . ?
Si2 C46 B2 B9 -145.4(4) . . . . ?
Si2 C46 B2 B3 113.1(5) . . . . ?
Si2 C46 B10 C45 103.6(3) . . . . ?
Si2 C46 B10 B3 -119.6(4) . . . . ?
Si2 C46 B10 B5 -157.8(3) . . . . ?
Si2 C46 B10 B6 138.8(3) . . . . ?
Si2 C46 B3 B4 -162.1(4) . . . . ?
Si2 C46 B3 B2 -122.8(4) . . . . ?
Si2 C46 B3 B10 97.0(4) . . . . ?
Si2 C46 B3 B5 135.4(4) . . . . ?
Si1 N6 C48 N5 -0.9(4) . . . . ?
Si1 N6 C48 C37 176.7(5) . . . . ?
Si1 N6 C30 C29 114.4(5) . . . . ?
Si1 N6 C30 C31 -3.8(7) . . . . ?
Si1 N6 C30 C32 -122.0(5) . . . . ?
Si1 N5 C48 N6 0.9(4) . . . . ?
Si1 N5 C48 C37 -176.7(5) . . . . ?
Si1 N5 C34 C42 -134.5(5) . . . . ?
Si1 N5 C34 C35 101.9(6) . . . . ?
Si1 N5 C34 C43 -17.0(7) . . . . ?
Si1 C45 C46 Si2 6.0(4) . . . . ?
Si1 C45 C46 B1 -107.7(4) . . . . ?
Si1 C45 C46 B2 -146.8(3) . . . . ?
Si1 C45 C46 B10 109.0(4) . . . . ?
Si1 C45 C46 B3 148.4(3) . . . . ?
Si1 C45 B1 C46 99.5(4) . . . . ?
Si1 C45 B1 B7 -121.1(4) . . . . ?
Si1 C45 B1 B2 137.2(4) . . . . ?
Si1 C45 B1 B9 -159.8(3) . . . . ?
Si1 C45 B7 B1 101.1(5) . . . . ?
Si1 C45 B7 B8 -157.4(4) . . . . ?
Si1 C45 B7 B9 139.7(4) . . . . ?
Si1 C45 B7 B6 -118.1(5) . . . . ?
Si1 C45 B10 C46 -98.7(4) . . . . ?
Si1 C45 B10 B3 -137.0(4) . . . . ?
Si1 C45 B10 B5 160.8(4) . . . . ?
Si1 C45 B10 B6 121.3(4) . . . . ?
Si1 C45 B6 B8 156.3(4) . . . . ?
Si1 C45 B6 B7 117.2(5) . . . . ?
Si1 C45 B6 B10 -101.8(4) . . . . ?
Si1 C45 B6 B5 -140.9(4) . . . . ?
O3 Si2 N3 C47 88.2(3) . . . . ?
O3 Si2 N3 C14 -77.6(5) . . . . ?
O3 Si2 N4 C47 -81.4(3) . . . . ?
O3 Si2 N4 C19 77.7(5) . . . . ?
O3 Si2 C44 Si1 168.6(3) . . . . ?
O3 Si2 C44 N2 -9.4(3) . . . . ?
N6 Si1 N5 C48 -0.7(3) . . . . ?
N6 Si1 N5 C34 174.7(5) . . . . ?
N6 Si1 C45 C46 -148.4(3) . . . . ?
N6 Si1 C45 B1 145.6(3) . . . . ?
N6 Si1 C45 B7 72.0(5) . . . . ?
N6 Si1 C45 B10 -82.6(4) . . . . ?
N6 Si1 C45 B6 -9.2(5) . . . . ?
N6 Si1 C44 Si2 137.0(3) . . . . ?
N6 Si1 C44 N2 -45.4(6) . . . . ?
N6 C48 C37 C38 91.4(7) . . . . ?
N6 C48 C37 C36 -90.5(7) . . . . ?
N5 Si1 N6 C48 0.7(3) . . . . ?
N5 Si1 N6 C30 -174.0(6) . . . . ?
N5 Si1 C45 C46 132.9(3) . . . . ?
N5 Si1 C45 B1 66.9(4) . . . . ?
N5 Si1 C45 B7 -6.7(5) . . . . ?
N5 Si1 C45 B10 -161.3(3) . . . . ?
N5 Si1 C45 B6 -87.8(4) . . . . ?
N5 Si1 C44 Si2 -125.8(3) . . . . ?
N5 Si1 C44 N2 51.8(5) . . . . ?
N5 C48 C37 C38 -91.5(7) . . . . ?
N5 C48 C37 C36 86.6(7) . . . . ?
N3 Si2 O3 C22 172.2(4) . . . . ?
N3 Si2 N4 C47 3.3(3) . . . . ?
N3 Si2 N4 C19 162.4(5) . . . . ?
N3 Si2 C44 Si1 101.5(5) . . . . ?
N3 Si2 C44 N2 -76.4(6) . . . . ?
N3 C47 C13 C8 79.6(7) . . . . ?
N3 C47 C13 C12 -101.7(7) . . . . ?
N2 C23 C28 C27 -176.8(5) . . . . ?
N2 C23 C24 C25 176.9(5) . . . . ?
N4 Si2 O3 C22 -116.6(4) . . . . ?
N4 Si2 N3 C47 -3.4(3) . . . . ?
N4 Si2 N3 C14 -169.2(6) . . . . ?
N4 Si2 C44 Si1 -105.7(3) . . . . ?
N4 Si2 C44 N2 76.3(4) . . . . ?
N4 C47 C13 C8 -102.3(7) . . . . ?
N4 C47 C13 C12 76.4(7) . . . . ?
N1 C6 C5 C4 -176.2(6) . . . . ?
N1 C6 C1 C2 174.1(7) . . . . ?
O2 C26 C25 C24 -173.8(5) . . . . ?
C48 Si1 N6 C30 -174.7(7) . . . . ?
C48 Si1 N5 C34 175.4(7) . . . . ?
C48 Si1 C45 C46 172.4(3) . . . . ?
C48 Si1 C45 B1 106.3(3) . . . . ?
C48 Si1 C45 B7 32.7(5) . . . . ?
C48 Si1 C45 B10 -121.9(4) . . . . ?
C48 Si1 C45 B6 -48.4(5) . . . . ?
C48 Si1 C44 Si2 -173.1(2) . . . . ?
C48 Si1 C44 N2 4.4(7) . . . . ?
C48 N6 C30 C29 -58.8(7) . . . . ?
C48 N6 C30 C31 -177.0(5) . . . . ?
C48 N6 C30 C32 64.8(7) . . . . ?
C48 N5 C34 C42 39.4(7) . . . . ?
C48 N5 C34 C35 -84.1(7) . . . . ?
C48 N5 C34 C43 157.0(5) . . . . ?
C48 C37 C38 C39 177.0(5) . . . . ?
C48 C37 C36 C41 -178.5(5) . . . . ?
C45 Si1 N6 C48 -107.1(3) . . . . ?
C45 Si1 N6 C30 78.2(5) . . . . ?
C45 Si1 N5 C48 104.9(3) . . . . ?
C45 Si1 N5 C34 -79.7(5) . . . . ?
C45 Si1 C44 Si2 5.9(4) . . . . ?
C45 Si1 C44 N2 -176.5(4) . . . . ?
C45 C46 B1 B7 -35.4(4) . . . . ?
C45 C46 B1 B2 -137.0(4) . . . . ?
C45 C46 B1 B9 -98.1(4) . . . . ?
C45 C46 B2 B1 38.5(4) . . . . ?
C45 C46 B2 B4 -62.9(5) . . . . ?
C45 C46 B2 B9 -0.2(5) . . . . ?
C45 C46 B2 B3 -101.7(4) . . . . ?
C45 C46 B10 B3 136.8(4) . . . . ?
C45 C46 B10 B5 98.6(4) . . . . ?
C45 C46 B10 B6 35.2(4) . . . . ?
C45 C46 B3 B4 61.8(5) . . . . ?
C45 C46 B3 B2 101.1(4) . . . . ?
C45 C46 B3 B10 -39.0(4) . . . . ?
C45 C46 B3 B5 -0.7(5) . . . . ?
C45 B1 B7 B8 -98.1(4) . . . . ?
C45 B1 B7 B9 -135.8(4) . . . . ?
C45 B1 B7 B6 -34.7(4) . . . . ?
C45 B1 B2 C46 -37.5(4) . . . . ?
C45 B1 B2 B4 61.3(5) . . . . ?
C45 B1 B2 B9 98.8(4) . . . . ?
C45 B1 B2 B3 -1.7(5) . . . . ?
C45 B1 B9 B4 -62.6(5) . . . . ?
C45 B1 B9 B8 0.7(5) . . . . ?
C45 B1 B9 B7 38.1(4) . . . . ?
C45 B1 B9 B2 -100.2(4) . . . . ?
C45 B7 B9 B1 -38.1(4) . . . . ?
C45 B7 B9 B4 62.7(5) . . . . ?
C45 B7 B9 B8 99.9(4) . . . . ?
C45 B7 B9 B2 -0.9(6) . . . . ?
C45 B7 B6 B8 -135.3(4) . . . . ?
C45 B7 B6 B10 -34.5(4) . . . . ?
C45 B7 B6 B5 -97.4(4) . . . . ?
C45 B10 B3 C46 37.8(4) . . . . ?
C45 B10 B3 B4 -61.1(5) . . . . ?
C45 B10 B3 B2 2.8(5) . . . . ?
C45 B10 B3 B5 -98.9(4) . . . . ?
C45 B10 B5 B4 62.0(5) . . . . ?
C45 B10 B5 B8 -1.7(6) . . . . ?
C45 B10 B5 B3 100.2(4) . . . . ?
C45 B10 B5 B6 -38.8(4) . . . . ?
C45 B10 B6 B8 97.7(4) . . . . ?
C45 B10 B6 B7 34.4(4) . . . . ?
C45 B10 B6 B5 135.2(4) . . . . ?
C23 N2 C22 O3 172.8(4) . . . . ?
C23 N2 C22 N1 -5.7(8) . . . . ?
C23 N2 C44 Si2 -161.3(4) . . . . ?
C23 N2 C44 Si1 21.0(7) . . . . ?
C23 C24 C25 C26 0.9(9) . . . . ?
C37 C38 C39 C40 0.8(9) . . . . ?
C37 C36 C41 C40 2.1(9) . . . . ?
C22 N2 C23 C28 127.2(5) . . . . ?
C22 N2 C23 C24 -51.2(7) . . . . ?
C22 N2 C44 Si2 3.4(5) . . . . ?
C22 N2 C44 Si1 -174.4(4) . . . . ?
C22 N1 C6 C5 49.2(8) . . . . ?
C22 N1 C6 C1 -130.6(6) . . . . ?
O1 C3 C4 C5 171.9(6) . . . . ?
O1 C3 C2 C1 -173.8(7) . . . . ?
C46 Si2 N3 C47 -100.1(3) . . . . ?
C46 Si2 N3 C14 94.1(5) . . . . ?
C46 Si2 N4 C47 92.9(3) . . . . ?
C46 Si2 N4 C19 -108.0(5) . . . . ?
C46 Si2 C44 Si1 -2.5(3) . . . . ?
C46 Si2 C44 N2 179.5(3) . . . . ?
C46 C45 B1 B7 139.4(4) . . . . ?
C46 C45 B1 B2 37.7(4) . . . . ?
C46 C45 B1 B9 100.7(4) . . . . ?
C46 C45 B7 B1 -37.8(4) . . . . ?
C46 C45 B7 B8 63.7(5) . . . . ?
C46 C45 B7 B9 0.9(5) . . . . ?
C46 C45 B7 B6 103.1(4) . . . . ?
C46 C45 B10 B3 -38.3(4) . . . . ?
C46 C45 B10 B5 -100.5(4) . . . . ?
C46 C45 B10 B6 -140.0(4) . . . . ?
C46 C45 B6 B8 -65.0(5) . . . . ?
C46 C45 B6 B7 -104.2(4) . . . . ?
C46 C45 B6 B10 36.8(4) . . . . ?
C46 C45 B6 B5 -2.2(5) . . . . ?
C46 B1 B7 C45 35.6(4) . . . . ?
C46 B1 B7 B8 -62.4(5) . . . . ?
C46 B1 B7 B9 -100.1(4) . . . . ?
C46 B1 B7 B6 1.0(5) . . . . ?
C46 B1 B2 B4 98.8(4) . . . . ?
C46 B1 B2 B9 136.3(4) . . . . ?
C46 B1 B2 B3 35.8(4) . . . . ?
C46 B1 B9 B4 -0.9(5) . . . . ?
C46 B1 B9 B8 62.4(5) . . . . ?
C46 B1 B9 B7 99.8(4) . . . . ?
C46 B1 B9 B2 -38.4(4) . . . . ?
C46 B2 B9 B1 38.3(4) . . . . ?
C46 B2 B9 B4 -99.7(5) . . . . ?
C46 B2 B9 B8 -62.5(5) . . . . ?
C46 B2 B9 B7 0.7(6) . . . . ?
C46 B2 B3 B4 135.8(4) . . . . ?
C46 B2 B3 B10 34.8(4) . . . . ?
C46 B2 B3 B5 98.3(4) . . . . ?
C46 B10 B3 B4 -98.9(4) . . . . ?
C46 B10 B3 B2 -35.0(4) . . . . ?
C46 B10 B3 B5 -136.6(4) . . . . ?
C46 B10 B5 B4 0.3(6) . . . . ?
C46 B10 B5 B8 -63.4(5) . . . . ?
C46 B10 B5 B3 38.5(4) . . . . ?
C46 B10 B5 B6 -100.5(4) . . . . ?
C46 B10 B6 C45 -35.2(4) . . . . ?
C46 B10 B6 B8 62.5(5) . . . . ?
C46 B10 B6 B7 -0.8(5) . . . . ?
C46 B10 B6 B5 100.0(4) . . . . ?
C46 B3 B5 B4 99.9(4) . . . . ?
C46 B3 B5 B8 62.6(5) . . . . ?
C46 B3 B5 B10 -37.6(4) . . . . ?
C46 B3 B5 B6 -0.7(5) . . . . ?
C44 Si2 O3 C22 14.9(4) . . . . ?
C44 Si2 N3 C47 155.3(5) . . . . ?
C44 Si2 N3 C14 -10.5(9) . . . . ?
C44 Si2 N4 C47 -165.0(3) . . . . ?
C44 Si2 N4 C19 -5.9(6) . . . . ?
C44 Si1 N6 C48 124.5(3) . . . . ?
C44 Si1 N6 C30 -50.2(6) . . . . ?
C44 Si1 N5 C48 -126.9(3) . . . . ?
C44 Si1 N5 C34 48.5(6) . . . . ?
C44 Si1 C45 C46 -7.0(4) . . . . ?
C44 Si1 C45 B1 -73.0(4) . . . . ?
C44 Si1 C45 B7 -146.6(4) . . . . ?
C44 Si1 C45 B10 58.8(4) . . . . ?
C44 Si1 C45 B6 132.3(4) . . . . ?
C44 N2 C23 C28 -69.2(7) . . . . ?
C44 N2 C23 C24 112.4(6) . . . . ?
C44 N2 C22 O3 7.7(6) . . . . ?
C44 N2 C22 N1 -170.8(5) . . . . ?
C30 N6 C48 Si1 175.6(6) . . . . ?
C30 N6 C48 N5 174.7(4) . . . . ?
C30 N6 C48 C37 -7.7(8) . . . . ?
C47 Si2 O3 C22 -152.1(4) . . . . ?
C47 Si2 N3 C14 -165.8(7) . . . . ?
C47 Si2 N4 C19 159.1(7) . . . . ?
C47 Si2 C44 Si1 -138.4(7) . . . . ?
C47 Si2 C44 N2 43.6(10) . . . . ?
C47 N3 C14 C16 51.8(7) . . . . ?
C47 N3 C14 C17 172.7(5) . . . . ?
C47 N3 C14 C15 -70.7(7) . . . . ?
C47 N4 C19 C20 154.1(5) . . . . ?
C47 N4 C19 C18 -86.4(7) . . . . ?
C47 N4 C19 C21 37.2(7) . . . . ?
C47 C13 C8 C9 -179.8(5) . . . . ?
C47 C13 C12 C11 -179.8(6) . . . . ?
C34 N5 C48 Si1 -176.1(6) . . . . ?
C34 N5 C48 N6 -175.2(5) . . . . ?
C34 N5 C48 C37 7.2(8) . . . . ?
C14 N3 C47 Si2 167.5(6) . . . . ?
C14 N3 C47 N4 172.0(5) . . . . ?
C14 N3 C47 C13 -9.6(9) . . . . ?
C27 C26 C25 C24 -0.5(9) . . . . ?
C19 N4 C47 Si2 -161.6(6) . . . . ?
C19 N4 C47 N3 -166.3(5) . . . . ?
C19 N4 C47 C13 15.4(9) . . . . ?
C38 C37 C36 C41 -0.4(8) . . . . ?
C28 C23 C24 C25 -1.4(8) . . . . ?
C28 C27 C26 O2 174.0(5) . . . . ?
C28 C27 C26 C25 0.7(9) . . . . ?
C36 C37 C38 C39 -1.1(9) . . . . ?
C36 C41 C40 C39 -2.4(10) . . . . ?
C6 N1 C22 O3 -4.2(8) . . . . ?
C6 N1 C22 N2 174.0(5) . . . . ?
C6 C5 C4 C3 1.9(11) . . . . ?
C6 C1 C2 C3 2.3(13) . . . . ?
C24 C23 C28 C27 1.6(8) . . . . ?
C13 C8 C9 C10 -0.5(10) . . . . ?
C13 C12 C11 C10 -0.4(10) . . . . ?
C26 O2 C01Z F4 176.5(7) . . . . ?
C26 O2 C01Z F5 54.4(11) . . . . ?
C26 O2 C01Z F6 -62.0(10) . . . . ?
C26 C27 C28 C23 -1.2(8) . . . . ?
C41 C40 C39 C38 0.9(10) . . . . ?
B1 C45 C46 Si2 113.7(4) . . . . ?
B1 C45 C46 B2 -39.1(4) . . . . ?
B1 C45 C46 B10 -143.3(4) . . . . ?
B1 C45 C46 B3 -103.9(4) . . . . ?
B1 C45 B7 B8 101.5(5) . . . . ?
B1 C45 B7 B9 38.6(4) . . . . ?
B1 C45 B7 B6 140.8(4) . . . . ?
B1 C45 B10 C46 34.3(4) . . . . ?
B1 C45 B10 B3 -4.0(5) . . . . ?
B1 C45 B10 B5 -66.2(5) . . . . ?
B1 C45 B10 B6 -105.8(4) . . . . ?
B1 C45 B6 B8 1.4(5) . . . . ?
B1 C45 B6 B7 -37.8(4) . . . . ?
B1 C45 B6 B10 103.2(4) . . . . ?
B1 C45 B6 B5 64.1(5) . . . . ?
B1 C46 B2 B4 -101.4(5) . . . . ?
B1 C46 B2 B9 -38.6(4) . . . . ?
B1 C46 B2 B3 -140.2(4) . . . . ?
B1 C46 B10 C45 -33.7(4) . . . . ?
B1 C46 B10 B3 103.1(4) . . . . ?
B1 C46 B10 B5 64.9(5) . . . . ?
B1 C46 B10 B6 1.5(5) . . . . ?
B1 C46 B3 B4 -2.3(5) . . . . ?
B1 C46 B3 B2 37.0(4) . . . . ?
B1 C46 B3 B10 -103.2(4) . . . . ?
B1 C46 B3 B5 -64.9(5) . . . . ?
B1 B7 B9 B4 100.8(4) . . . . ?
B1 B7 B9 B8 138.0(4) . . . . ?
B1 B7 B9 B2 37.1(4) . . . . ?
B1 B7 B6 C45 34.4(4) . . . . ?
B1 B7 B6 B8 -101.0(5) . . . . ?
B1 B7 B6 B10 -0.1(5) . . . . ?
B1 B7 B6 B5 -63.1(5) . . . . ?
B1 B2 B9 B4 -138.0(4) . . . . ?
B1 B2 B9 B8 -100.7(4) . . . . ?
B1 B2 B9 B7 -37.6(4) . . . . ?
B1 B2 B3 C46 -35.5(4) . . . . ?
B1 B2 B3 B4 100.3(5) . . . . ?
B1 B2 B3 B10 -0.6(6) . . . . ?
B1 B2 B3 B5 62.8(5) . . . . ?
C8 C13 C12 C11 -1.0(9) . . . . ?
C8 C9 C10 C11 -1.0(11) . . . . ?
B4 B8 B7 C45 -61.4(5) . . . . ?
B4 B8 B7 B1 0.0(6) . . . . ?
B4 B8 B7 B9 37.4(4) . . . . ?
B4 B8 B7 B6 -100.3(5) . . . . ?
B4 B8 B9 B1 -100.4(5) . . . . ?
B4 B8 B9 B7 -138.2(4) . . . . ?
B4 B8 B9 B2 -37.4(4) . . . . ?
B4 B8 B5 B10 101.2(5) . . . . ?
B4 B8 B5 B3 37.4(4) . . . . ?
B4 B8 B5 B6 138.6(5) . . . . ?
B4 B8 B6 C45 62.5(5) . . . . ?
B4 B8 B6 B7 101.1(5) . . . . ?
B4 B8 B6 B10 0.7(6) . . . . ?
B4 B8 B6 B5 -36.6(4) . . . . ?
B4 B2 B9 B1 138.0(4) . . . . ?
B4 B2 B9 B8 37.3(4) . . . . ?
B4 B2 B9 B7 100.4(5) . . . . ?
B4 B2 B3 C46 -135.8(4) . . . . ?
B4 B2 B3 B10 -101.0(5) . . . . ?
B4 B2 B3 B5 -37.6(4) . . . . ?
B4 B3 B5 B8 -37.3(4) . . . . ?
B4 B3 B5 B10 -137.5(4) . . . . ?
B4 B3 B5 B6 -100.6(5) . . . . ?
B4 B5 B6 C45 -62.2(5) . . . . ?
B4 B5 B6 B8 37.2(4) . . . . ?
B4 B5 B6 B7 -0.6(6) . . . . ?
B4 B5 B6 B10 -101.0(5) . . . . ?
C3 O1 C01T F3 -168.8(7) . . . . ?
C3 O1 C01T F2 -44.8(11) . . . . ?
C3 O1 C01T F1 75.1(9) . . . . ?
C12 C13 C8 C9 1.4(9) . . . . ?
C12 C11 C10 C9 1.4(12) . . . . ?
C5 C6 C1 C2 -5.7(11) . . . . ?
B8 B4 B2 C46 62.5(5) . . . . ?
B8 B4 B2 B1 0.2(5) . . . . ?
B8 B4 B2 B9 -37.3(4) . . . . ?
B8 B4 B2 B3 101.5(5) . . . . ?
B8 B4 B9 B1 101.0(4) . . . . ?
B8 B4 B9 B7 37.1(4) . . . . ?
B8 B4 B9 B2 138.3(4) . . . . ?
B8 B4 B3 C46 -61.9(5) . . . . ?
B8 B4 B3 B2 -100.4(5) . . . . ?
B8 B4 B3 B10 -0.4(6) . . . . ?
B8 B4 B3 B5 37.5(4) . . . . ?
B8 B4 B5 B10 -100.4(5) . . . . ?
B8 B4 B5 B3 -138.6(4) . . . . ?
B8 B4 B5 B6 -36.9(4) . . . . ?
B8 B7 B9 B1 -138.0(4) . . . . ?
B8 B7 B9 B4 -37.2(4) . . . . ?
B8 B7 B9 B2 -100.8(5) . . . . ?
B8 B7 B6 C45 135.3(4) . . . . ?
B8 B7 B6 B10 100.9(5) . . . . ?
B8 B7 B6 B5 37.9(4) . . . . ?
B8 B5 B6 C45 -99.4(4) . . . . ?
B8 B5 B6 B7 -37.8(4) . . . . ?
B8 B5 B6 B10 -138.1(5) . . . . ?
C1 C6 C5 C4 3.6(10) . . . . ?
B7 C45 C46 Si2 152.3(3) . . . . ?
B7 C45 C46 B1 38.6(4) . . . . ?
B7 C45 C46 B2 -0.5(5) . . . . ?
B7 C45 C46 B10 -104.7(4) . . . . ?
B7 C45 C46 B3 -65.3(5) . . . . ?
B7 C45 B1 C46 -139.4(4) . . . . ?
B7 C45 B1 B2 -101.7(4) . . . . ?
B7 C45 B1 B9 -38.7(4) . . . . ?
B7 C45 B10 C46 103.0(4) . . . . ?
B7 C45 B10 B3 64.7(5) . . . . ?
B7 C45 B10 B5 2.5(6) . . . . ?
B7 C45 B10 B6 -37.1(4) . . . . ?
B7 C45 B6 B8 39.2(4) . . . . ?
B7 C45 B6 B10 141.0(4) . . . . ?
B7 C45 B6 B5 101.9(4) . . . . ?
B7 B1 B2 C46 -99.1(4) . . . . ?
B7 B1 B2 B4 -0.2(5) . . . . ?
B7 B1 B2 B9 37.2(4) . . . . ?
B7 B1 B2 B3 -63.3(5) . . . . ?
B7 B1 B9 B4 -100.7(5) . . . . ?
B7 B1 B9 B8 -37.4(4) . . . . ?
B7 B1 B9 B2 -138.3(4) . . . . ?
B7 B8 B9 B1 37.8(4) . . . . ?
B7 B8 B9 B4 138.2(4) . . . . ?
B7 B8 B9 B2 100.8(4) . . . . ?
B7 B8 B5 B4 -100.8(5) . . . . ?
B7 B8 B5 B10 0.4(6) . . . . ?
B7 B8 B5 B3 -63.4(5) . . . . ?
B7 B8 B5 B6 37.8(4) . . . . ?
B7 B8 B6 C45 -38.6(4) . . . . ?
B7 B8 B6 B10 -100.4(5) . . . . ?
B7 B8 B6 B5 -137.7(5) . . . . ?
B2 C46 B1 C45 137.0(4) . . . . ?
B2 C46 B1 B7 101.6(4) . . . . ?
B2 C46 B1 B9 38.9(4) . . . . ?
B2 C46 B10 C45 -99.8(4) . . . . ?
B2 C46 B10 B3 36.9(4) . . . . ?
B2 C46 B10 B5 -1.3(5) . . . . ?
B2 C46 B10 B6 -64.7(5) . . . . ?
B2 C46 B3 B4 -39.3(4) . . . . ?
B2 C46 B3 B10 -140.1(4) . . . . ?
B2 C46 B3 B5 -101.8(5) . . . . ?
B2 B1 B7 C45 98.2(4) . . . . ?
B2 B1 B7 B8 0.1(5) . . . . ?
B2 B1 B7 B9 -37.5(4) . . . . ?
B2 B1 B7 B6 63.6(5) . . . . ?
B2 B1 B9 B4 37.6(4) . . . . ?
B2 B1 B9 B8 100.8(5) . . . . ?
B2 B1 B9 B7 138.3(4) . . . . ?
B2 B4 B8 B7 -0.1(6) . . . . ?
B2 B4 B8 B9 37.2(4) . . . . ?
B2 B4 B8 B5 -100.5(4) . . . . ?
B2 B4 B8 B6 -63.4(5) . . . . ?
B2 B4 B9 B1 -37.2(4) . . . . ?
B2 B4 B9 B8 -138.3(4) . . . . ?
B2 B4 B9 B7 -101.2(5) . . . . ?
B2 B4 B3 C46 38.5(4) . . . . ?
B2 B4 B3 B10 99.9(4) . . . . ?
B2 B4 B3 B5 137.9(5) . . . . ?
B2 B4 B5 B8 101.1(5) . . . . ?
B2 B4 B5 B10 0.8(6) . . . . ?
B2 B4 B5 B3 -37.4(4) . . . . ?
B2 B4 B5 B6 64.3(5) . . . . ?
B2 B3 B5 B4 38.0(4) . . . . ?
B2 B3 B5 B8 0.7(5) . . . . ?
B2 B3 B5 B10 -99.5(4) . . . . ?
B2 B3 B5 B6 -62.6(5) . . . . ?
B9 B1 B7 C45 135.8(4) . . . . ?
B9 B1 B7 B8 37.7(4) . . . . ?
B9 B1 B7 B6 101.1(5) . . . . ?
B9 B1 B2 C46 -136.3(4) . . . . ?
B9 B1 B2 B4 -37.5(4) . . . . ?
B9 B1 B2 B3 -100.5(5) . . . . ?
B9 B4 B8 B7 -37.4(4) . . . . ?
B9 B4 B8 B5 -137.7(4) . . . . ?
B9 B4 B8 B6 -100.7(5) . . . . ?
B9 B4 B2 C46 99.9(4) . . . . ?
B9 B4 B2 B1 37.5(4) . . . . ?
B9 B4 B2 B3 138.9(5) . . . . ?
B9 B4 B3 C46 1.7(6) . . . . ?
B9 B4 B3 B2 -36.7(4) . . . . ?
B9 B4 B3 B10 63.2(5) . . . . ?
B9 B4 B3 B5 101.1(5) . . . . ?
B9 B4 B5 B8 37.9(4) . . . . ?
B9 B4 B5 B10 -62.5(5) . . . . ?
B9 B4 B5 B3 -100.7(5) . . . . ?
B9 B4 B5 B6 1.0(6) . . . . ?
B9 B8 B7 C45 -98.8(4) . . . . ?
B9 B8 B7 B1 -37.4(4) . . . . ?
B9 B8 B7 B6 -137.7(4) . . . . ?
B9 B8 B5 B4 -37.6(4) . . . . ?
B9 B8 B5 B10 63.6(5) . . . . ?
B9 B8 B5 B3 -0.2(5) . . . . ?
B9 B8 B5 B6 101.0(5) . . . . ?
B9 B8 B6 C45 -0.9(6) . . . . ?
B9 B8 B6 B7 37.7(4) . . . . ?
B9 B8 B6 B10 -62.7(5) . . . . ?
B9 B8 B6 B5 -99.9(5) . . . . ?
B9 B7 B6 C45 97.4(4) . . . . ?
B9 B7 B6 B8 -38.0(4) . . . . ?
B9 B7 B6 B10 62.9(5) . . . . ?
B9 B7 B6 B5 0.0(6) . . . . ?
B9 B2 B3 C46 -99.1(4) . . . . ?
B9 B2 B3 B4 36.7(4) . . . . ?
B9 B2 B3 B10 -64.2(5) . . . . ?
B9 B2 B3 B5 -0.8(5) . . . . ?
C01T O1 C3 C4 110.3(9) . . . . ?
C01T O1 C3 C2 -72.3(10) . . . . ?
B10 C45 C46 Si2 -103.0(4) . . . . ?
B10 C45 C46 B1 143.3(4) . . . . ?
B10 C45 C46 B2 104.2(4) . . . . ?
B10 C45 C46 B3 39.4(4) . . . . ?
B10 C45 B1 C46 -34.1(4) . . . . ?
B10 C45 B1 B7 105.3(4) . . . . ?
B10 C45 B1 B2 3.6(5) . . . . ?
B10 C45 B1 B9 66.6(5) . . . . ?
B10 C45 B7 B1 -103.7(4) . . . . ?
B10 C45 B7 B8 -2.2(6) . . . . ?
B10 C45 B7 B9 -65.1(5) . . . . ?
B10 C45 B7 B6 37.1(4) . . . . ?
B10 C45 B6 B8 -101.8(5) . . . . ?
B10 C45 B6 B7 -141.0(4) . . . . ?
B10 C45 B6 B5 -39.1(4) . . . . ?
B10 C46 B1 C45 33.9(4) . . . . ?
B10 C46 B1 B7 -1.5(5) . . . . ?
B10 C46 B1 B2 -103.1(4) . . . . ?
B10 C46 B1 B9 -64.2(5) . . . . ?
B10 C46 B2 B1 103.1(4) . . . . ?
B10 C46 B2 B4 1.7(5) . . . . ?
B10 C46 B2 B9 64.5(5) . . . . ?
B10 C46 B2 B3 -37.0(4) . . . . ?
B10 C46 B3 B4 100.8(5) . . . . ?
B10 C46 B3 B2 140.1(4) . . . . ?
B10 C46 B3 B5 38.3(4) . . . . ?
B10 B3 B5 B4 137.5(4) . . . . ?
B10 B3 B5 B8 100.1(4) . . . . ?
B10 B3 B5 B6 36.9(4) . . . . ?
B10 B5 B6 C45 38.8(4) . . . . ?
B10 B5 B6 B8 138.1(5) . . . . ?
B10 B5 B6 B7 100.3(5) . . . . ?
B3 C46 B1 C45 100.1(4) . . . . ?
B3 C46 B1 B7 64.7(5) . . . . ?
B3 C46 B1 B2 -36.9(4) . . . . ?
B3 C46 B1 B9 2.0(5) . . . . ?
B3 C46 B2 B1 140.2(4) . . . . ?
B3 C46 B2 B4 38.8(4) . . . . ?
B3 C46 B2 B9 101.5(5) . . . . ?
B3 C46 B10 C45 -136.8(4) . . . . ?
B3 C46 B10 B5 -38.2(4) . . . . ?
B3 C46 B10 B6 -101.6(4) . . . . ?
B3 B4 B8 B7 63.1(5) . . . . ?
B3 B4 B8 B9 100.5(5) . . . . ?
B3 B4 B8 B5 -37.2(4) . . . . ?
B3 B4 B8 B6 -0.1(6) . . . . ?
B3 B4 B2 C46 -39.0(4) . . . . ?
B3 B4 B2 B1 -101.3(4) . . . . ?
B3 B4 B2 B9 -138.9(5) . . . . ?
B3 B4 B9 B1 -0.5(6) . . . . ?
B3 B4 B9 B8 -101.6(5) . . . . ?
B3 B4 B9 B7 -64.5(5) . . . . ?
B3 B4 B9 B2 36.7(4) . . . . ?
B3 B4 B5 B8 138.6(4) . . . . ?
B3 B4 B5 B10 38.2(4) . . . . ?
B3 B4 B5 B6 101.7(5) . . . . ?
B3 B2 B9 B1 101.4(4) . . . . ?
B3 B2 B9 B4 -36.6(4) . . . . ?
B3 B2 B9 B8 0.7(5) . . . . ?
B3 B2 B9 B7 63.8(5) . . . . ?
B3 B10 B5 B4 -38.2(4) . . . . ?
B3 B10 B5 B8 -101.8(5) . . . . ?
B3 B10 B5 B6 -139.0(4) . . . . ?
B3 B10 B6 C45 -98.6(4) . . . . ?
B3 B10 B6 B8 -1.0(5) . . . . ?
B3 B10 B6 B7 -64.2(5) . . . . ?
B3 B10 B6 B5 36.6(4) . . . . ?
B3 B5 B6 C45 1.8(5) . . . . ?
B3 B5 B6 B8 101.1(5) . . . . ?
B3 B5 B6 B7 63.3(5) . . . . ?
B3 B5 B6 B10 -37.0(4) . . . . ?
B5 B4 B8 B7 100.3(4) . . . . ?
B5 B4 B8 B9 137.7(4) . . . . ?
B5 B4 B8 B6 37.0(4) . . . . ?
B5 B4 B2 C46 -1.5(6) . . . . ?
B5 B4 B2 B1 -63.8(5) . . . . ?
B5 B4 B2 B9 -101.4(5) . . . . ?
B5 B4 B2 B3 37.5(4) . . . . ?
B5 B4 B9 B1 62.9(5) . . . . ?
B5 B4 B9 B8 -38.2(4) . . . . ?
B5 B4 B9 B7 -1.0(6) . . . . ?
B5 B4 B9 B2 100.1(5) . . . . ?
B5 B4 B3 C46 -99.4(4) . . . . ?
B5 B4 B3 B2 -137.9(5) . . . . ?
B5 B4 B3 B10 -37.9(4) . . . . ?
B5 B8 B7 C45 1.0(6) . . . . ?
B5 B8 B7 B1 62.4(5) . . . . ?
B5 B8 B7 B9 99.8(5) . . . . ?
B5 B8 B7 B6 -37.9(4) . . . . ?
B5 B8 B9 B1 -63.2(5) . . . . ?
B5 B8 B9 B4 37.2(4) . . . . ?
B5 B8 B9 B7 -101.1(4) . . . . ?
B5 B8 B9 B2 -0.3(5) . . . . ?
B5 B8 B6 C45 99.0(4) . . . . ?
B5 B8 B6 B7 137.7(5) . . . . ?
B5 B8 B6 B10 37.2(4) . . . . ?
B5 B10 B3 C46 136.6(4) . . . . ?
B5 B10 B3 B4 37.8(4) . . . . ?
B5 B10 B3 B2 101.6(5) . . . . ?
B5 B10 B6 C45 -135.2(4) . . . . ?
B5 B10 B6 B8 -37.5(4) . . . . ?
B5 B10 B6 B7 -100.8(5) . . . . ?
C4 C3 C2 C1 3.5(12) . . . . ?
B6 C45 C46 Si2 -140.6(3) . . . . ?
B6 C45 C46 B1 105.8(4) . . . . ?
B6 C45 C46 B2 66.7(5) . . . . ?
B6 C45 C46 B10 -37.5(4) . . . . ?
B6 C45 C46 B3 1.9(5) . . . . ?
B6 C45 B1 C46 -102.0(4) . . . . ?
B6 C45 B1 B7 37.4(4) . . . . ?
B6 C45 B1 B2 -64.3(5) . . . . ?
B6 C45 B1 B9 -1.3(5) . . . . ?
B6 C45 B7 B1 -140.8(4) . . . . ?
B6 C45 B7 B8 -39.3(4) . . . . ?
B6 C45 B7 B9 -102.2(5) . . . . ?
B6 C45 B10 C46 140.0(4) . . . . ?
B6 C45 B10 B3 101.7(4) . . . . ?
B6 C45 B10 B5 39.5(4) . . . . ?
B6 B8 B7 C45 38.9(4) . . . . ?
B6 B8 B7 B1 100.3(4) . . . . ?
B6 B8 B7 B9 137.7(4) . . . . ?
B6 B8 B9 B1 0.1(6) . . . . ?
B6 B8 B9 B4 100.5(5) . . . . ?
B6 B8 B9 B7 -37.7(4) . . . . ?
B6 B8 B9 B2 63.1(5) . . . . ?
B6 B8 B5 B4 -138.6(5) . . . . ?
B6 B8 B5 B10 -37.4(4) . . . . ?
B6 B8 B5 B3 -101.2(5) . . . . ?
B6 B7 B9 B1 -100.1(4) . . . . ?
B6 B7 B9 B4 0.7(6) . . . . ?
B6 B7 B9 B8 37.9(4) . . . . ?
B6 B7 B9 B2 -63.0(5) . . . . ?
B6 B10 B3 C46 99.7(4) . . . . ?
B6 B10 B3 B4 0.9(5) . . . . ?
B6 B10 B3 B2 64.7(5) . . . . ?
B6 B10 B3 B5 -36.9(4) . . . . ?
B6 B10 B5 B4 100.8(5) . . . . ?
B6 B10 B5 B8 37.1(4) . . . . ?
B6 B10 B5 B3 139.0(4) . . . . ?
C01Z O2 C26 C27 92.2(9) . . . . ?
C01Z O2 C26 C25 -94.2(9) . . . . ?
C2 C3 C4 C5 -5.6(11) . . . . ?
