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#$Date: 2024-08-05 21:49:26 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/64/7716445.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_7716445
loop_
_publ_author_name
'Chowdhury, Tajrian'
'Wilson, Claire'
'Farnaby, Joy H.'
_publ_section_title
;
 Activation and functionalisation of carbon dioxide by
 bis-tris(pyrazolyl)borate-supported divalent samarium and trivalent
 lanthanide silylamide complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11884
_journal_page_last               11894
_journal_paper_doi               10.1039/d4dt01382d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H29 B2 N12 O Si Y'
_chemical_formula_sum            'C21 H29 B2 N12 O Si Y'
_chemical_formula_weight         604.18
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-06-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.7600(13)
_cell_length_b                   19.7600(13)
_cell_length_c                   13.3004(12)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.206
_cell_measurement_theta_min      2.381
_cell_volume                     4497.5(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 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)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.939
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1261 before and 0.0911 after correction.
The Ratio of minimum to maximum transmission is 0.8186.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       rod
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0970
_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)+(0.0516P)²+19.8859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2320
_reflns_number_total             3216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01382d2.cif
_cod_data_source_block           3_Y_YTp2OSiMe3
_cod_depositor_comments
'Adding full bibliography for 7716442--7716448.cif.'
_cod_original_cell_volume        4497.5(7)
_cod_database_code               7716445
_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   0.961
_shelx_estimated_absorpt_t_min   0.688
_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. Others
 Fixed Sof: H14A(0.5) H14B(0.5) H14C(0.5)
3.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Y1 Y 0.66635(5) 0.01601(5) 0.750000 0.0251(3) Uani 1 2 d S T P . .
Si1 Si 0.8077(2) -0.0492(2) 0.750000 0.0817(16) Uani 1 2 d S T P . .
O1 O 0.7618(4) -0.0025(4) 0.750000 0.0408(19) Uani 1 2 d S T P . .
N1 N 0.7779(4) 0.1513(4) 0.750000 0.0220(17) Uani 1 2 d S T P . .
N2 N 0.7702(4) 0.2157(4) 0.750000 0.0243(18) Uani 1 2 d S T P . .
N3 N 0.6372(3) 0.0930(3) 0.6285(4) 0.0250(12) Uani 1 1 d . . . . .
N4 N 0.6439(3) 0.1628(3) 0.6546(4) 0.0228(12) Uani 1 1 d . . . . .
N5 N 0.6119(3) -0.0927(3) 0.6301(4) 0.0334(14) Uani 1 1 d . . . . .
N6 N 0.5520(3) -0.1647(3) 0.6542(4) 0.0280(13) Uani 1 1 d . . . . .
N7 N 0.5172(4) -0.0453(4) 0.750000 0.0276(19) Uani 1 2 d S T P . .
N8 N 0.4703(4) -0.1232(4) 0.750000 0.0225(17) Uani 1 2 d S T P . .
C1 C 0.8541(5) 0.1763(6) 0.750000 0.038(3) Uani 1 2 d S T P . .
H1 H 0.876057 0.144225 0.750000 0.046 Uiso 1 2 calc R U P . .
C2 C 0.8965(6) 0.2581(6) 0.750000 0.054(3) Uani 1 2 d S T P . .
H2 H 0.950485 0.290581 0.750000 0.065 Uiso 1 2 calc R U P . .
C3 C 0.8402(6) 0.2796(6) 0.750000 0.042(3) Uani 1 2 d S T P . .
H3 H 0.849607 0.330662 0.750000 0.051 Uiso 1 2 calc R U P . .
C4 C 0.5949(4) 0.0722(4) 0.5434(5) 0.0348(17) Uani 1 1 d . . . . .
H4 H 0.581209 0.026619 0.507748 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5746(4) 0.1264(5) 0.5159(6) 0.0408(19) Uani 1 1 d . . . . .
H5 H 0.545401 0.124761 0.460187 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6064(4) 0.1832(4) 0.5875(5) 0.0329(17) Uani 1 1 d . . . . .
H6 H 0.602765 0.228342 0.589590 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6388(5) -0.1016(6) 0.5416(6) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.679587 -0.061446 0.505952 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5977(6) -0.1783(6) 0.5106(7) 0.071(3) Uani 1 1 d . . . . .
H8 H 0.605221 -0.199592 0.452122 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5442(5) -0.2160(5) 0.5835(6) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.507826 -0.269126 0.584213 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4710(6) -0.0149(6) 0.750000 0.041(3) Uani 1 2 d S T P . .
H10 H 0.488572 0.038413 0.750000 0.050 Uiso 1 2 calc R U P . .
C11 C 0.3945(6) -0.0714(6) 0.750000 0.036(3) Uani 1 2 d S T P . .
H11 H 0.351245 -0.064607 0.750000 0.043 Uiso 1 2 calc R U P . .
C12 C 0.3949(5) -0.1399(6) 0.750000 0.031(2) Uani 1 2 d S T P . .
H12 H 0.350996 -0.189655 0.750000 0.037 Uiso 1 2 calc R U P . .
C13 C 0.8697(8) -0.0233(9) 0.8640(14) 0.171(9) Uani 1 1 d . . . . .
H13A H 0.916107 0.026400 0.854246 0.257 Uiso 1 1 calc R U . . .
H13B H 0.883853 -0.062514 0.876077 0.257 Uiso 1 1 calc R U . . .
H13C H 0.841225 -0.020359 0.920718 0.257 Uiso 1 1 calc R U . . .
C14 C 0.7397(9) -0.1576(8) 0.750000 0.107(7) Uani 1 2 d S T P . .
H14A H 0.694352 -0.169761 0.710347 0.161 Uiso 0.5 1 calc R U P A -1
H14B H 0.723958 -0.175288 0.817721 0.161 Uiso 0.5 1 calc R U P A -1
H14C H 0.765786 -0.183097 0.721932 0.161 Uiso 0.5 1 calc R U P A -1
B1 B 0.6889(6) 0.2087(6) 0.750000 0.027(2) Uani 1 2 d S T P . .
H1A H 0.694821 0.265103 0.749999 0.032 Uiso 1 2 calc R U P . .
B2 B 0.5030(6) -0.1784(6) 0.750000 0.029(3) Uani 1 2 d S T P . .
H2A H 0.455919 -0.236827 0.749999 0.035 Uiso 1 2 calc R U P . .
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'
Y Y -2.7962 3.5667 '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 Y1 N1 78.2(2) . . ?
O1 Y1 N3 127.89(16) . . ?
O1 Y1 N3 127.89(15) . 10_557 ?
O1 Y1 N5 83.42(19) . 10_557 ?
O1 Y1 N5 83.42(19) . . ?
O1 Y1 N7 147.1(2) . . ?
N1 Y1 N3 72.01(17) . 10_557 ?
N1 Y1 N3 72.01(17) . . ?
N1 Y1 N7 134.7(2) . . ?
N3 Y1 N3 81.4(2) . 10_557 ?
N3 Y1 N7 74.03(17) 10_557 . ?
N3 Y1 N7 74.03(17) . . ?
N5 Y1 N1 135.33(15) . . ?
N5 Y1 N1 135.33(15) 10_557 . ?
N5 Y1 N3 88.80(18) 10_557 10_557 ?
N5 Y1 N3 145.92(18) 10_557 . ?
N5 Y1 N3 88.80(18) . . ?
N5 Y1 N3 145.92(17) . 10_557 ?
N5 Y1 N5 81.2(3) 10_557 . ?
N5 Y1 N7 71.89(17) 10_557 . ?
N5 Y1 N7 71.89(17) . . ?
O1 Si1 C13 109.3(5) . 10_557 ?
O1 Si1 C13 109.3(5) . . ?
O1 Si1 C14 111.9(6) . . ?
C13 Si1 C13 109.8(11) 10_557 . ?
C13 Si1 C14 108.2(6) . . ?
C13 Si1 C14 108.2(6) 10_557 . ?
Si1 O1 Y1 158.4(4) . . ?
N2 N1 Y1 123.8(5) . . ?
C1 N1 Y1 129.3(6) . . ?
C1 N1 N2 106.9(7) . . ?
N1 N2 B1 121.2(7) . . ?
C3 N2 N1 109.9(7) . . ?
C3 N2 B1 128.9(8) . . ?
N4 N3 Y1 121.4(4) . . ?
C4 N3 Y1 131.4(5) . . ?
C4 N3 N4 104.9(5) . . ?
N3 N4 B1 122.4(6) . . ?
C6 N4 N3 110.2(5) . . ?
C6 N4 B1 127.4(6) . . ?
N6 N5 Y1 122.3(4) . . ?
C7 N5 Y1 131.2(6) . . ?
C7 N5 N6 105.4(6) . . ?
N5 N6 B2 121.5(6) . . ?
C9 N6 N5 109.7(6) . . ?
C9 N6 B2 128.8(7) . . ?
N8 N7 Y1 120.8(5) . . ?
C10 N7 Y1 132.6(6) . . ?
C10 N7 N8 106.6(8) . . ?
N7 N8 C12 108.8(7) . . ?
N7 N8 B2 121.8(7) . . ?
C12 N8 B2 129.4(8) . . ?
N1 C1 H1 125.0 . . ?
N1 C1 C2 110.0(9) . . ?
C2 C1 H1 125.0 . . ?
C1 C2 H2 127.8 . . ?
C3 C2 C1 104.3(9) . . ?
C3 C2 H2 127.8 . . ?
N2 C3 C2 109.0(9) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
N3 C4 H4 124.3 . . ?
N3 C4 C5 111.5(7) . . ?
C5 C4 H4 124.3 . . ?
C4 C5 H5 127.4 . . ?
C6 C5 C4 105.3(6) . . ?
C6 C5 H5 127.4 . . ?
N4 C6 C5 108.2(6) . . ?
N4 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
N5 C7 H7 124.6 . . ?
N5 C7 C8 110.7(8) . . ?
C8 C7 H7 124.6 . . ?
C7 C8 H8 127.5 . . ?
C9 C8 C7 105.0(7) . . ?
C9 C8 H8 127.5 . . ?
N6 C9 C8 109.1(7) . . ?
N6 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N7 C10 H10 124.3 . . ?
N7 C10 C11 111.4(9) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.4 . . ?
C10 C11 C12 105.2(9) . . ?
C12 C11 H11 127.4 . . ?
N8 C12 C11 108.0(8) . . ?
N8 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 B1 N4 108.6(5) . . ?
N2 B1 N4 108.6(5) . 10_557 ?
N2 B1 H1A 110.1 . . ?
N4 B1 N4 109.4(7) . 10_557 ?
N4 B1 H1A 110.1 10_557 . ?
N4 B1 H1A 110.1 . . ?
N6 B2 N6 111.7(8) . 10_557 ?
N6 B2 H2A 108.9 10_557 . ?
N6 B2 H2A 108.9 . . ?
N8 B2 N6 109.2(5) . 10_557 ?
N8 B2 N6 109.2(5) . . ?
N8 B2 H2A 108.9 . . ?
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
Y1 O1 2.094(6) . ?
Y1 N1 2.473(7) . ?
Y1 N3 2.478(5) 10_557 ?
Y1 N3 2.478(5) . ?
Y1 N5 2.451(6) 10_557 ?
Y1 N5 2.451(6) . ?
Y1 N7 2.567(8) . ?
Si1 O1 1.583(7) . ?
Si1 C13 1.853(14) 10_557 ?
Si1 C13 1.853(14) . ?
Si1 C14 1.875(15) . ?
N1 N2 1.355(10) . ?
N1 C1 1.330(11) . ?
N2 C3 1.327(12) . ?
N2 B1 1.542(13) . ?
N3 N4 1.363(7) . ?
N3 C4 1.342(8) . ?
N4 C6 1.343(8) . ?
N4 B1 1.555(8) . ?
N5 N6 1.358(7) . ?
N5 C7 1.338(9) . ?
N6 C9 1.334(9) . ?
N6 B2 1.540(8) . ?
N7 N8 1.342(10) . ?
N7 C10 1.320(12) . ?
N8 C12 1.357(11) . ?
N8 B2 1.521(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.400(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(15) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.368(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.377(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.351(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.357(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(14) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
B1 H1A 1.0600 . ?
B2 H2A 1.0600 . ?
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
Y1 N1 N2 C3 180.0 . . . . ?
Y1 N1 N2 B1 0.0 . . . . ?
Y1 N1 C1 C2 180.0 . . . . ?
Y1 N3 N4 C6 -164.0(4) . . . . ?
Y1 N3 N4 B1 15.6(7) . . . . ?
Y1 N3 C4 C5 161.7(5) . . . . ?
Y1 N5 N6 C9 -167.9(5) . . . . ?
Y1 N5 N6 B2 13.1(8) . . . . ?
Y1 N5 C7 C8 166.9(6) . . . . ?
Y1 N7 N8 C12 180.0 . . . . ?
Y1 N7 N8 B2 0.0 . . . . ?
Y1 N7 C10 C11 180.0 . . . . ?
N1 N2 C3 C2 0.0 . . . . ?
N1 N2 B1 N4 59.4(5) . . . 10_557 ?
N1 N2 B1 N4 -59.4(5) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N2 N1 C1 C2 0.0 . . . . ?
N3 N4 C6 C5 -0.2(7) . . . . ?
N3 N4 B1 N2 50.4(8) . . . . ?
N3 N4 B1 N4 -67.9(9) . . . 10_557 ?
N3 C4 C5 C6 0.3(8) . . . . ?
N4 N3 C4 C5 -0.4(7) . . . . ?
N5 N6 C9 C8 -1.3(9) . . . . ?
N5 N6 B2 N6 -65.9(10) . . . 10_557 ?
N5 N6 B2 N8 55.0(9) . . . . ?
N5 C7 C8 C9 0.4(11) . . . . ?
N6 N5 C7 C8 -1.2(9) . . . . ?
N7 N8 C12 C11 0.0 . . . . ?
N7 N8 B2 N6 -61.2(6) . . . . ?
N7 N8 B2 N6 61.2(6) . . . 10_557 ?
N7 C10 C11 C12 0.0 . . . . ?
N8 N7 C10 C11 0.0 . . . . ?
C1 N1 N2 C3 0.0 . . . . ?
C1 N1 N2 B1 180.0 . . . . ?
C1 C2 C3 N2 0.0 . . . . ?
C3 N2 B1 N4 -120.6(5) . . . 10_557 ?
C3 N2 B1 N4 120.6(5) . . . . ?
C4 N3 N4 C6 0.3(7) . . . . ?
C4 N3 N4 B1 179.9(6) . . . . ?
C4 C5 C6 N4 0.0(8) . . . . ?
C6 N4 B1 N2 -130.2(7) . . . . ?
C6 N4 B1 N4 111.5(7) . . . 10_557 ?
C7 N5 N6 C9 1.5(8) . . . . ?
C7 N5 N6 B2 -177.5(7) . . . . ?
C7 C8 C9 N6 0.6(11) . . . . ?
C9 N6 B2 N6 115.3(8) . . . 10_557 ?
C9 N6 B2 N8 -123.9(8) . . . . ?
C10 N7 N8 C12 0.0 . . . . ?
C10 N7 N8 B2 180.0 . . . . ?
C10 C11 C12 N8 0.0 . . . . ?
C12 N8 B2 N6 118.8(6) . . . . ?
C12 N8 B2 N6 -118.8(6) . . . 10_557 ?
C13 Si1 O1 Y1 119.9(6) 10_557 . . . ?
C13 Si1 O1 Y1 -119.9(6) . . . . ?
C14 Si1 O1 Y1 0.0 . . . . ?
B1 N2 C3 C2 180.0 . . . . ?
B1 N4 C6 C5 -179.7(6) . . . . ?
B2 N6 C9 C8 177.6(8) . . . . ?
B2 N8 C12 C11 180.0 . . . . ?
