#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:36:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133026.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_7133026
loop_
_publ_author_name
'Chen, Wenhao'
'Hu, Haisheng'
'Feng, Jie'
'Zhu, Lei'
'Wu, Di'
_publ_section_title
;
 Synthetic, structural and reactivity studies of a boryl-ethynyl Silylene.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5828
_journal_page_last               5831
_journal_paper_doi               10.1039/d4cc00922c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C57 H67 B N4 O2 Si'
_chemical_formula_sum            'C57 H67 B N4 O2 Si'
_chemical_formula_weight         879.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9587(3)
_cell_length_b                   24.1745(5)
_cell_length_c                   16.8361(4)
_cell_measurement_reflns_used    8625
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.41
_cell_volume                     5127.2(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.260
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1041 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9506.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         11311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0468
_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)+(0.0393P)²+1.5230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7944
_reflns_number_total             11311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00922c2.cif
_cod_data_source_block           mo_220722_fj0718_910_0m
_cod_depositor_comments
'Adding full bibliography for 7133025--7133030.cif.'
_cod_database_code               7133026
_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   0.996
_shelx_estimated_absorpt_t_min   0.986
_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 Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C46(H46), C47(H47), C48(H48),
  C49(H49), C53(H53), C54(H54), C55(H55), C56(H56)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Si1 Si 0.78530(4) 0.44495(2) 0.37058(3) 0.02570(11) Uani 1 1 d . . . . .
O1 O 0.72438(9) 0.49671(4) 0.40968(6) 0.0289(3) Uani 1 1 d . . . . .
O2 O 0.79278(10) 0.40512(5) 0.45750(6) 0.0312(3) Uani 1 1 d . . . . .
N1 N 0.65509(11) 0.29291(5) 0.11996(8) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.52986(11) 0.28226(6) 0.19265(8) 0.0288(3) Uani 1 1 d . . . . .
N3 N 0.81003(11) 0.49306(6) 0.28729(8) 0.0286(3) Uani 1 1 d . . . . .
N4 N 0.92307(11) 0.44116(5) 0.36546(8) 0.0293(3) Uani 1 1 d . . . . .
C1 C 0.70877(13) 0.39602(7) 0.29522(9) 0.0271(3) Uani 1 1 d . . . . .
C2 C 0.66805(13) 0.36174(7) 0.24508(9) 0.0262(3) Uani 1 1 d . . . . .
C3 C 0.58832(15) 0.24885(7) 0.08778(11) 0.0354(4) Uani 1 1 d . . . . .
H3 H 0.594228 0.227046 0.042107 0.042 Uiso 1 1 calc R . . . .
C4 C 0.51491(15) 0.24209(7) 0.13109(11) 0.0363(4) Uani 1 1 d . . . . .
H4 H 0.461254 0.214483 0.121614 0.044 Uiso 1 1 calc R . . . .
C5 C 0.72494(14) 0.31720(7) 0.07471(9) 0.0281(4) Uani 1 1 d . . . . .
C6 C 0.68112(15) 0.35377(7) 0.01140(10) 0.0346(4) Uani 1 1 d . . . . .
C7 C 0.74869(17) 0.37677(8) -0.03315(12) 0.0440(5) Uani 1 1 d . . . . .
H7 H 0.720822 0.401600 -0.076633 0.053 Uiso 1 1 calc R . . . .
C8 C 0.85479(17) 0.36404(8) -0.01506(12) 0.0448(5) Uani 1 1 d . . . . .
H8 H 0.899648 0.380121 -0.046003 0.054 Uiso 1 1 calc R . . . .
C9 C 0.89685(15) 0.32800(8) 0.04785(11) 0.0378(4) Uani 1 1 d . . . . .
H9 H 0.970579 0.319802 0.059862 0.045 Uiso 1 1 calc R . . . .
C10 C 0.83297(14) 0.30342(7) 0.09406(10) 0.0306(4) Uani 1 1 d . . . . .
C11 C 0.56395(16) 0.36849(8) -0.00982(11) 0.0421(5) Uani 1 1 d . . . . .
H11 H 0.531720 0.351842 0.033096 0.051 Uiso 1 1 calc R . . . .
C12 C 0.54616(19) 0.43063(9) -0.00884(14) 0.0593(6) Uani 1 1 d . . . . .
H12A H 0.581144 0.445475 0.044890 0.089 Uiso 1 1 calc GR . . . .
H12B H 0.469853 0.438279 -0.019848 0.089 Uiso 1 1 calc GR . . . .
H12C H 0.576006 0.448178 -0.050934 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.50732(19) 0.34334(10) -0.09196(13) 0.0590(6) Uani 1 1 d . . . . .
H13A H 0.534683 0.360243 -0.135804 0.088 Uiso 1 1 calc GR . . . .
H13B H 0.430885 0.350322 -0.101618 0.088 Uiso 1 1 calc GR . . . .
H13C H 0.520137 0.303371 -0.091015 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.87885(15) 0.26202(8) 0.16087(11) 0.0409(4) Uani 1 1 d . . . . .
H14 H 0.839119 0.265942 0.204812 0.049 Uiso 1 1 calc R . . . .
C15 C 0.99619(17) 0.27120(9) 0.19954(13) 0.0513(5) Uani 1 1 d . . . . .
H15A H 1.038374 0.260404 0.160772 0.077 Uiso 1 1 calc GR . . . .
H15B H 1.017177 0.248714 0.249152 0.077 Uiso 1 1 calc GR . . . .
H15C H 1.008487 0.310368 0.213587 0.077 Uiso 1 1 calc GR . . . .
C16 C 0.8624(2) 0.20303(9) 0.12786(17) 0.0690(7) Uani 1 1 d . . . . .
H16A H 0.786324 0.195966 0.107472 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.891862 0.176812 0.171714 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.898482 0.198464 0.083219 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.45982(14) 0.28605(7) 0.24739(10) 0.0313(4) Uani 1 1 d . . . . .
C18 C 0.36430(15) 0.31504(8) 0.22217(11) 0.0371(4) Uani 1 1 d . . . . .
C19 C 0.29634(16) 0.31621(9) 0.27509(12) 0.0460(5) Uani 1 1 d . . . . .
H19 H 0.231004 0.335670 0.259673 0.055 Uiso 1 1 calc R . . . .
C20 C 0.32231(18) 0.28957(9) 0.34948(13) 0.0494(5) Uani 1 1 d . . . . .
H20 H 0.274202 0.290116 0.384244 0.059 Uiso 1 1 calc R . . . .
C21 C 0.41727(18) 0.26230(8) 0.37355(12) 0.0459(5) Uani 1 1 d . . . . .
H21 H 0.434635 0.244729 0.425456 0.055 Uiso 1 1 calc R . . . .
C22 C 0.48887(15) 0.25982(7) 0.32345(11) 0.0368(4) Uani 1 1 d . . . . .
C23 C 0.33709(16) 0.34617(9) 0.14153(12) 0.0448(5) Uani 1 1 d . . . . .
H23 H 0.377616 0.328647 0.104401 0.054 Uiso 1 1 calc R . . . .
C24 C 0.3726(2) 0.40626(10) 0.15378(13) 0.0592(6) Uani 1 1 d . . . . .
H24A H 0.333885 0.424592 0.189909 0.089 Uiso 1 1 calc GR . . . .
H24B H 0.357673 0.425187 0.100833 0.089 Uiso 1 1 calc GR . . . .
H24C H 0.448918 0.407677 0.178468 0.089 Uiso 1 1 calc GR . . . .
C25 C 0.21948(18) 0.34314(11) 0.09936(15) 0.0686(7) Uani 1 1 d . . . . .
H25A H 0.197555 0.304321 0.092029 0.103 Uiso 1 1 calc GR . . . .
H25B H 0.207385 0.361274 0.045912 0.103 Uiso 1 1 calc GR . . . .
H25C H 0.177920 0.361890 0.133052 0.103 Uiso 1 1 calc GR . . . .
C26 C 0.59429(17) 0.23069(9) 0.35175(12) 0.0465(5) Uani 1 1 d . . . . .
H26 H 0.629606 0.230203 0.304933 0.056 Uiso 1 1 calc R . . . .
C27 C 0.6669(2) 0.26193(10) 0.42201(15) 0.0662(7) Uani 1 1 d . . . . .
H27A H 0.678284 0.299590 0.404302 0.099 Uiso 1 1 calc GR . . . .
H27B H 0.735180 0.242735 0.438198 0.099 Uiso 1 1 calc GR . . . .
H27C H 0.633662 0.263511 0.468615 0.099 Uiso 1 1 calc GR . . . .
C28 C 0.5799(2) 0.17074(9) 0.37574(14) 0.0569(6) Uani 1 1 d . . . . .
H28A H 0.550041 0.169997 0.424064 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.648930 0.152006 0.388124 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.531664 0.151766 0.330410 0.085 Uiso 1 1 calc GR . . . .
C29 C 0.90800(13) 0.47474(7) 0.29909(10) 0.0291(4) Uani 1 1 d . . . . .
C30 C 0.75218(14) 0.53607(7) 0.23133(10) 0.0315(4) Uani 1 1 d . . . . .
C31 C 0.63403(15) 0.52675(9) 0.22624(12) 0.0465(5) Uani 1 1 d . . . . .
H31A H 0.613225 0.490134 0.202947 0.070 Uiso 1 1 calc GR . . . .
H31B H 0.592402 0.555211 0.191378 0.070 Uiso 1 1 calc GR . . . .
H31C H 0.620798 0.528934 0.281121 0.070 Uiso 1 1 calc GR . . . .
C32 C 0.78619(18) 0.59265(8) 0.26923(12) 0.0458(5) Uani 1 1 d . . . . .
H32A H 0.772034 0.594502 0.323849 0.069 Uiso 1 1 calc GR . . . .
H32B H 0.746085 0.621733 0.234731 0.069 Uiso 1 1 calc GR . . . .
H32C H 0.862253 0.597948 0.273393 0.069 Uiso 1 1 calc GR . . . .
C33 C 0.77036(16) 0.53282(8) 0.14494(10) 0.0407(4) Uani 1 1 d . . . . .
H33A H 0.843860 0.543087 0.146122 0.061 Uiso 1 1 calc GR . . . .
H33B H 0.721856 0.558298 0.109121 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.757006 0.494974 0.124193 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.98125(14) 0.48571(7) 0.24511(11) 0.0335(4) Uani 1 1 d . . . . .
C35 C 1.04973(15) 0.53085(8) 0.25817(13) 0.0447(5) Uani 1 1 d . . . . .
H35 H 1.054440 0.553971 0.304505 0.054 Uiso 1 1 calc R . . . .
C36 C 1.11106(17) 0.54161(10) 0.20258(16) 0.0599(6) Uani 1 1 d . . . . .
H36 H 1.157790 0.572453 0.210724 0.072 Uiso 1 1 calc R . . . .
C37 C 1.10467(19) 0.50795(10) 0.13573(16) 0.0631(7) Uani 1 1 d . . . . .
H37 H 1.147212 0.515650 0.098148 0.076 Uiso 1 1 calc R . . . .
C38 C 1.03736(18) 0.46332(9) 0.12290(14) 0.0545(6) Uani 1 1 d . . . . .
H38 H 1.033389 0.440251 0.076593 0.065 Uiso 1 1 calc R . . . .
C39 C 0.97525(16) 0.45196(8) 0.17752(12) 0.0410(4) Uani 1 1 d . . . . .
H39 H 0.928577 0.421099 0.168739 0.049 Uiso 1 1 calc R . . . .
C40 C 1.01371(14) 0.40483(7) 0.40496(11) 0.0353(4) Uani 1 1 d . . . . .
C41 C 1.04332(18) 0.41894(10) 0.49582(12) 0.0575(6) Uani 1 1 d . . . . .
H41A H 1.069227 0.457119 0.503056 0.086 Uiso 1 1 calc GR . . . .
H41B H 1.099085 0.393718 0.524214 0.086 Uiso 1 1 calc GR . . . .
H41C H 0.980659 0.415029 0.518553 0.086 Uiso 1 1 calc GR . . . .
C42 C 1.11135(16) 0.41211(10) 0.37018(14) 0.0544(6) Uani 1 1 d . . . . .
H42A H 1.093986 0.401524 0.312383 0.082 Uiso 1 1 calc GR . . . .
H42B H 1.168923 0.388600 0.400383 0.082 Uiso 1 1 calc GR . . . .
H42C H 1.133932 0.450898 0.375411 0.082 Uiso 1 1 calc GR . . . .
C43 C 0.97528(17) 0.34480(8) 0.39288(12) 0.0457(5) Uani 1 1 d . . . . .
H43A H 0.917908 0.338907 0.420918 0.069 Uiso 1 1 calc GR . . . .
H43B H 1.034314 0.319767 0.415591 0.069 Uiso 1 1 calc GR . . . .
H43C H 0.949043 0.337324 0.334410 0.069 Uiso 1 1 calc GR . . . .
C44 C 0.70196(13) 0.48131(7) 0.48279(9) 0.0278(4) Uani 1 1 d . . . . .
C45 C 0.64387(13) 0.51479(7) 0.52558(10) 0.0298(4) Uani 1 1 d . . . . .
C46 C 0.60542(14) 0.56751(7) 0.49722(11) 0.0344(4) Uani 1 1 d . . . . .
H46 H 0.618983 0.581645 0.448004 0.041 Uiso 1 1 calc R . . . .
C47 C 0.54866(15) 0.59842(8) 0.54024(12) 0.0404(4) Uani 1 1 d . . . . .
H47 H 0.522071 0.633690 0.520480 0.049 Uiso 1 1 calc R . . . .
C48 C 0.52987(16) 0.57805(8) 0.61327(12) 0.0434(5) Uani 1 1 d . . . . .
H48 H 0.491579 0.599881 0.643515 0.052 Uiso 1 1 calc R . . . .
C49 C 0.56619(15) 0.52689(8) 0.64153(11) 0.0404(4) Uani 1 1 d . . . . .
H49 H 0.552450 0.513848 0.691270 0.049 Uiso 1 1 calc R . . . .
C50 C 0.62348(14) 0.49299(7) 0.59885(10) 0.0318(4) Uani 1 1 d . . . . .
C51 C 0.72058(14) 0.40633(7) 0.58070(9) 0.0301(4) Uani 1 1 d . . . . .
C52 C 0.73953(13) 0.43067(7) 0.50846(9) 0.0285(4) Uani 1 1 d . . . . .
C53 C 0.75671(15) 0.35298(7) 0.60638(10) 0.0363(4) Uani 1 1 d . . . . .
H53 H 0.797135 0.332685 0.575990 0.044 Uiso 1 1 calc R . . . .
C54 C 0.73422(17) 0.32978(8) 0.67506(11) 0.0435(5) Uani 1 1 d . . . . .
H54 H 0.760021 0.293976 0.692674 0.052 Uiso 1 1 calc R . . . .
C55 C 0.67313(17) 0.35940(9) 0.71854(11) 0.0455(5) Uani 1 1 d . . . . .
H55 H 0.656352 0.343188 0.765357 0.055 Uiso 1 1 calc R . . . .
C56 C 0.63693(16) 0.41155(8) 0.69477(11) 0.0409(4) Uani 1 1 d . . . . .
H56 H 0.595238 0.430679 0.725409 0.049 Uiso 1 1 calc R . . . .
C57 C 0.66019(14) 0.43751(7) 0.62570(10) 0.0319(4) Uani 1 1 d . . . . .
B1 B 0.61934(15) 0.31484(8) 0.18765(11) 0.0251(4) 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'
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
O1 Si1 O2 91.21(5) . . ?
O1 Si1 N3 90.53(6) . . ?
O1 Si1 N4 127.67(6) . . ?
O1 Si1 C1 121.12(7) . . ?
O2 Si1 N3 166.72(6) . . ?
O2 Si1 N4 98.71(6) . . ?
O2 Si1 C1 97.99(6) . . ?
N4 Si1 N3 70.00(6) . . ?
N4 Si1 C1 108.19(7) . . ?
C1 Si1 N3 92.37(6) . . ?
C44 O1 Si1 111.24(10) . . ?
C52 O2 Si1 109.98(10) . . ?
C3 N1 C5 120.97(13) . . ?
C3 N1 B1 107.74(14) . . ?
B1 N1 C5 129.27(14) . . ?
C4 N2 C17 121.28(14) . . ?
C4 N2 B1 108.29(13) . . ?
B1 N2 C17 130.43(13) . . ?
C29 N3 Si1 90.35(10) . . ?
C29 N3 C30 131.18(14) . . ?
C30 N3 Si1 138.43(11) . . ?
C29 N4 Si1 93.20(10) . . ?
C29 N4 C40 131.68(15) . . ?
C40 N4 Si1 133.68(12) . . ?
C2 C1 Si1 173.53(15) . . ?
C1 C2 B1 175.10(17) . . ?
N1 C3 H3 125.2 . . ?
C4 C3 N1 109.64(14) . . ?
C4 C3 H3 125.2 . . ?
N2 C4 H4 125.5 . . ?
C3 C4 N2 109.04(15) . . ?
C3 C4 H4 125.5 . . ?
C6 C5 N1 117.92(15) . . ?
C6 C5 C10 122.17(15) . . ?
C10 C5 N1 119.90(15) . . ?
C5 C6 C11 122.16(16) . . ?
C7 C6 C5 117.89(17) . . ?
C7 C6 C11 119.94(17) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.92(18) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.44(17) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.16(18) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C14 121.68(15) . . ?
C9 C10 C5 117.40(16) . . ?
C9 C10 C14 120.89(17) . . ?
C6 C11 H11 107.4 . . ?
C6 C11 C12 112.01(17) . . ?
C6 C11 C13 111.14(16) . . ?
C12 C11 H11 107.4 . . ?
C12 C11 C13 111.11(17) . . ?
C13 C11 H11 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.8 . . ?
C10 C14 C15 113.51(16) . . ?
C10 C14 C16 110.41(17) . . ?
C15 C14 H14 107.8 . . ?
C15 C14 C16 109.36(17) . . ?
C16 C14 H14 107.8 . . ?
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 . . ?
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 . . ?
C18 C17 N2 118.89(15) . . ?
C18 C17 C22 122.27(16) . . ?
C22 C17 N2 118.83(16) . . ?
C17 C18 C23 121.52(16) . . ?
C19 C18 C17 117.60(18) . . ?
C19 C18 C23 120.84(18) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.06(19) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.30(18) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.37(19) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 121.95(16) . . ?
C21 C22 C17 117.38(18) . . ?
C21 C22 C26 120.66(17) . . ?
C18 C23 H23 107.6 . . ?
C18 C23 C24 110.61(16) . . ?
C18 C23 C25 112.92(18) . . ?
C24 C23 H23 107.6 . . ?
C24 C23 C25 110.23(19) . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C27 111.14(18) . . ?
C22 C26 C28 111.62(18) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 110.82(17) . . ?
C28 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N4 105.85(14) . . ?
N3 C29 C34 125.51(15) . . ?
N4 C29 C34 128.45(15) . . ?
N3 C30 C31 106.41(14) . . ?
N3 C30 C32 107.96(14) . . ?
N3 C30 C33 113.62(14) . . ?
C31 C30 C32 109.98(16) . . ?
C33 C30 C31 108.33(15) . . ?
C33 C30 C32 110.44(15) . . ?
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 . . ?
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 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C29 121.30(17) . . ?
C39 C34 C29 118.44(16) . . ?
C39 C34 C35 120.12(18) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.1(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 119.92(19) . . ?
C38 C39 H39 120.0 . . ?
N4 C40 C41 107.57(14) . . ?
N4 C40 C42 113.48(15) . . ?
N4 C40 C43 107.51(14) . . ?
C41 C40 C43 110.01(17) . . ?
C42 C40 C41 108.85(17) . . ?
C42 C40 C43 109.37(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 C45 123.29(15) . . ?
C52 C44 O1 113.22(14) . . ?
C52 C44 C45 123.48(15) . . ?
C44 C45 C50 117.36(15) . . ?
C46 C45 C44 122.24(16) . . ?
C46 C45 C50 120.39(15) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.35(17) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.94(18) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.50(17) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.83(18) . . ?
C50 C49 H49 119.1 . . ?
C45 C50 C57 119.75(15) . . ?
C49 C50 C45 116.97(16) . . ?
C49 C50 C57 123.27(16) . . ?
C52 C51 C57 117.49(15) . . ?
C53 C51 C52 122.05(15) . . ?
C53 C51 C57 120.44(15) . . ?
O2 C52 C51 124.23(14) . . ?
C44 C52 O2 113.94(14) . . ?
C44 C52 C51 121.79(15) . . ?
C51 C53 H53 119.6 . . ?
C54 C53 C51 120.76(17) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.32(18) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.05(18) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.56(18) . . ?
C57 C56 H56 119.2 . . ?
C51 C57 C50 120.07(15) . . ?
C56 C57 C50 123.08(16) . . ?
C56 C57 C51 116.84(16) . . ?
N1 B1 C2 128.11(15) . . ?
N2 B1 N1 105.27(14) . . ?
N2 B1 C2 126.59(14) . . ?
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 O1 1.6929(11) . ?
Si1 O2 1.7354(11) . ?
Si1 N3 1.9060(14) . ?
Si1 N4 1.8097(15) . ?
Si1 C1 1.8446(17) . ?
O1 C44 1.3805(19) . ?
O2 C52 1.3680(19) . ?
N1 C3 1.399(2) . ?
N1 C5 1.438(2) . ?
N1 B1 1.429(2) . ?
N2 C4 1.400(2) . ?
N2 C17 1.440(2) . ?
N2 B1 1.420(2) . ?
N3 C29 1.315(2) . ?
N3 C30 1.483(2) . ?
N4 C29 1.358(2) . ?
N4 C40 1.492(2) . ?
C1 C2 1.212(2) . ?
C2 B1 1.527(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.337(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(2) . ?
C5 C10 1.401(2) . ?
C6 C7 1.395(3) . ?
C6 C11 1.518(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(2) . ?
C10 C14 1.519(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.520(3) . ?
C11 C13 1.531(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.523(3) . ?
C14 C16 1.527(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.399(3) . ?
C17 C22 1.399(2) . ?
C18 C19 1.392(3) . ?
C18 C23 1.520(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(2) . ?
C22 C26 1.511(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.523(3) . ?
C23 C25 1.525(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.527(3) . ?
C26 C28 1.527(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.484(2) . ?
C30 C31 1.530(3) . ?
C30 C32 1.530(2) . ?
C30 C33 1.529(2) . ?
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 . ?
C34 C35 1.391(2) . ?
C34 C39 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.526(2) . ?
C40 C42 1.524(3) . ?
C40 C43 1.532(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.412(2) . ?
C44 C52 1.350(2) . ?
C45 C46 1.410(2) . ?
C45 C50 1.422(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.410(2) . ?
C50 C57 1.459(2) . ?
C51 C52 1.423(2) . ?
C51 C53 1.405(2) . ?
C51 C57 1.426(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.415(2) . ?
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
Si1 O1 C44 C45 -174.83(13) . . . . ?
Si1 O1 C44 C52 4.08(17) . . . . ?
Si1 O2 C52 C44 -4.75(18) . . . . ?
Si1 O2 C52 C51 172.92(13) . . . . ?
Si1 N3 C29 N4 -6.62(12) . . . . ?
Si1 N3 C29 C34 168.68(15) . . . . ?
Si1 N3 C30 C31 -19.9(2) . . . . ?
Si1 N3 C30 C32 98.16(19) . . . . ?
Si1 N3 C30 C33 -138.98(15) . . . . ?
Si1 N4 C29 N3 6.98(13) . . . . ?
Si1 N4 C29 C34 -168.13(15) . . . . ?
Si1 N4 C40 C41 -68.9(2) . . . . ?
Si1 N4 C40 C42 170.67(14) . . . . ?
Si1 N4 C40 C43 49.6(2) . . . . ?
O1 Si1 O2 C52 5.91(11) . . . . ?
O1 Si1 N4 C29 -79.34(11) . . . . ?
O1 Si1 N4 C40 113.66(15) . . . . ?
O1 C44 C45 C46 -1.1(3) . . . . ?
O1 C44 C45 C50 177.93(14) . . . . ?
O1 C44 C52 O2 0.5(2) . . . . ?
O1 C44 C52 C51 -177.20(14) . . . . ?
O2 Si1 O1 C44 -5.66(11) . . . . ?
O2 Si1 N4 C29 -177.70(9) . . . . ?
O2 Si1 N4 C40 15.30(16) . . . . ?
N1 C3 C4 N2 1.0(2) . . . . ?
N1 C5 C6 C7 -179.19(15) . . . . ?
N1 C5 C6 C11 0.5(2) . . . . ?
N1 C5 C10 C9 179.66(14) . . . . ?
N1 C5 C10 C14 1.5(2) . . . . ?
N2 C17 C18 C19 177.59(15) . . . . ?
N2 C17 C18 C23 -4.8(2) . . . . ?
N2 C17 C22 C21 -177.36(16) . . . . ?
N2 C17 C22 C26 3.8(3) . . . . ?
N3 Si1 O1 C44 -172.49(11) . . . . ?
N3 Si1 O2 C52 103.4(3) . . . . ?
N3 Si1 N4 C29 -4.93(9) . . . . ?
N3 Si1 N4 C40 -171.93(16) . . . . ?
N3 C29 C34 C35 91.3(2) . . . . ?
N3 C29 C34 C39 -84.5(2) . . . . ?
N4 Si1 O1 C44 -107.65(11) . . . . ?
N4 Si1 O2 C52 134.34(11) . . . . ?
N4 C29 C34 C35 -94.5(2) . . . . ?
N4 C29 C34 C39 89.7(2) . . . . ?
C1 Si1 O1 C44 94.43(12) . . . . ?
C1 Si1 O2 C52 -115.76(11) . . . . ?
C1 Si1 N4 C29 80.87(11) . . . . ?
C1 Si1 N4 C40 -86.14(16) . . . . ?
C3 N1 C5 C6 77.9(2) . . . . ?
C3 N1 C5 C10 -101.32(19) . . . . ?
C3 N1 B1 N2 -0.43(18) . . . . ?
C3 N1 B1 C2 177.50(17) . . . . ?
C4 N2 C17 C18 -83.3(2) . . . . ?
C4 N2 C17 C22 95.6(2) . . . . ?
C4 N2 B1 N1 1.02(18) . . . . ?
C4 N2 B1 C2 -176.95(16) . . . . ?
C5 N1 C3 C4 -165.64(16) . . . . ?
C5 N1 B1 N2 163.24(16) . . . . ?
C5 N1 B1 C2 -18.8(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C5 C6 C11 C12 125.18(19) . . . . ?
C5 C6 C11 C13 -109.9(2) . . . . ?
C5 C10 C14 C15 -153.43(17) . . . . ?
C5 C10 C14 C16 83.4(2) . . . . ?
C6 C5 C10 C9 0.5(2) . . . . ?
C6 C5 C10 C14 -177.70(16) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C6 C11 C12 -55.1(2) . . . . ?
C7 C6 C11 C13 69.8(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C5 -0.7(3) . . . . ?
C8 C9 C10 C14 177.48(17) . . . . ?
C9 C10 C14 C15 28.5(2) . . . . ?
C9 C10 C14 C16 -94.7(2) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C10 C5 C6 C11 179.70(16) . . . . ?
C11 C6 C7 C8 -179.98(18) . . . . ?
C17 N2 C4 C3 178.02(16) . . . . ?
C17 N2 B1 N1 -178.19(16) . . . . ?
C17 N2 B1 C2 3.8(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C17 C18 C23 C24 -92.5(2) . . . . ?
C17 C18 C23 C25 143.39(19) . . . . ?
C17 C22 C26 C27 110.6(2) . . . . ?
C17 C22 C26 C28 -125.12(19) . . . . ?
C18 C17 C22 C21 1.6(3) . . . . ?
C18 C17 C22 C26 -177.29(17) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C18 C23 C24 85.0(2) . . . . ?
C19 C18 C23 C25 -39.1(3) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C17 -0.3(3) . . . . ?
C20 C21 C22 C26 178.59(19) . . . . ?
C21 C22 C26 C27 -68.2(2) . . . . ?
C21 C22 C26 C28 56.1(2) . . . . ?
C22 C17 C18 C19 -1.3(3) . . . . ?
C22 C17 C18 C23 176.27(17) . . . . ?
C23 C18 C19 C20 -177.81(18) . . . . ?
C29 N3 C30 C31 163.12(17) . . . . ?
C29 N3 C30 C32 -78.9(2) . . . . ?
C29 N3 C30 C33 44.0(2) . . . . ?
C29 N4 C40 C41 128.64(19) . . . . ?
C29 N4 C40 C42 8.2(3) . . . . ?
C29 N4 C40 C43 -112.92(19) . . . . ?
C29 C34 C35 C36 -175.34(18) . . . . ?
C29 C34 C39 C38 175.65(18) . . . . ?
C30 N3 C29 N4 171.40(15) . . . . ?
C30 N3 C29 C34 -13.3(3) . . . . ?
C34 C35 C36 C37 -0.4(3) . . . . ?
C35 C34 C39 C38 -0.2(3) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C37 C38 C39 C34 0.0(3) . . . . ?
C39 C34 C35 C36 0.3(3) . . . . ?
C40 N4 C29 N3 174.41(15) . . . . ?
C40 N4 C29 C34 -0.7(3) . . . . ?
C44 C45 C46 C47 179.44(17) . . . . ?
C44 C45 C50 C49 179.49(16) . . . . ?
C44 C45 C50 C57 -1.4(2) . . . . ?
C45 C44 C52 O2 179.44(15) . . . . ?
C45 C44 C52 C51 1.7(3) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C45 C50 C57 C51 2.9(2) . . . . ?
C45 C50 C57 C56 -175.65(16) . . . . ?
C46 C45 C50 C49 -1.5(2) . . . . ?
C46 C45 C50 C57 177.60(16) . . . . ?
C46 C47 C48 C49 -1.2(3) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C48 C49 C50 C45 1.2(3) . . . . ?
C48 C49 C50 C57 -177.82(17) . . . . ?
C49 C50 C57 C51 -178.05(16) . . . . ?
C49 C50 C57 C56 3.4(3) . . . . ?
C50 C45 C46 C47 0.4(3) . . . . ?
C51 C53 C54 C55 1.2(3) . . . . ?
C52 C44 C45 C46 -179.88(16) . . . . ?
C52 C44 C45 C50 -0.9(3) . . . . ?
C52 C51 C53 C54 -177.86(17) . . . . ?
C52 C51 C57 C50 -2.1(2) . . . . ?
C52 C51 C57 C56 176.55(15) . . . . ?
C53 C51 C52 O2 0.5(3) . . . . ?
C53 C51 C52 C44 178.04(17) . . . . ?
C53 C51 C57 C50 179.67(16) . . . . ?
C53 C51 C57 C56 -1.7(2) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C54 C55 C56 C57 -0.3(3) . . . . ?
C55 C56 C57 C50 -179.71(17) . . . . ?
C55 C56 C57 C51 1.7(3) . . . . ?
C57 C51 C52 O2 -177.64(15) . . . . ?
C57 C51 C52 C44 -0.1(2) . . . . ?
C57 C51 C53 C54 0.3(3) . . . . ?
B1 N1 C3 C4 -0.3(2) . . . . ?
B1 N1 C5 C6 -83.9(2) . . . . ?
B1 N1 C5 C10 96.9(2) . . . . ?
B1 N2 C4 C3 -1.3(2) . . . . ?
B1 N2 C17 C18 95.8(2) . . . . ?
B1 N2 C17 C22 -85.2(2) . . . . ?
