#------------------------------------------------------------------------------
#$Date: 2023-02-21 10:43:22 +0200 (Tue, 21 Feb 2023) $
#$Revision: 281054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712338.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_7712338
loop_
_publ_author_name
'Cai, Jiamin'
'Zhang, Jie'
'Zhou, Xigeng'
_publ_section_title
;
 Selective Si−C(sp3) Bond Cleavage of Silyl−Bridged Amido
 Alkyl Ligand in an Yttrium Complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00149K
_journal_year                    2023
_chemical_formula_moiety         'C39 H59 B F N8 O Si3 Y'
_chemical_formula_sum            'C39 H59 B F N8 O Si3 Y'
_chemical_formula_weight         858.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-26 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.5180(10)
_cell_angle_beta                 93.9370(10)
_cell_angle_gamma                94.1280(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7140(3)
_cell_length_b                   10.5154(3)
_cell_length_c                   21.8740(7)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      51
_cell_measurement_theta_min      3.5
_cell_volume                     2196.84(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21343
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        50.440
_diffrn_reflns_theta_max         50.439
_diffrn_reflns_theta_min         3.862
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5824
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0379
_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)+(0.0545P)²+2.1872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6603
_reflns_number_total             6956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00149k2.cif
_cod_data_source_block           ga_220212b
_cod_database_code               7712338
_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   0.796
_shelx_estimated_absorpt_t_min   0.669
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C21(H21), B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C23(H23A,H23B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C29(H29), C31(H31), C35(H35), C25(H25), C28(H28),
 C32(H32), C34(H34), C26(H26), C33(H33)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C1(H1A,H1B,
 H1C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C5(H5A,
 H5B,H5C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C), C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.62972(2) 0.57309(2) 0.76886(2) 0.02717(10) Uani 1 1 d . . . . .
Si1 Si 0.46944(7) 0.31064(7) 0.72875(4) 0.03131(18) Uani 1 1 d . . . . .
Si2 Si 0.53687(8) 0.32863(7) 0.86707(4) 0.03485(19) Uani 1 1 d . . . . .
Si3 Si 0.89786(9) 0.50692(8) 0.66008(4) 0.0425(2) Uani 1 1 d . . . . .
H3A H 0.918(3) 0.601(3) 0.6197(15) 0.051 Uiso 1 1 d . U . . .
H3B H 0.983(3) 0.550(3) 0.7143(15) 0.051 Uiso 1 1 d . U . . .
O1 O 0.4416(2) 0.70491(18) 0.74470(10) 0.0399(5) Uani 1 1 d . . . . .
N6 N 0.8531(2) 0.8391(2) 0.81660(11) 0.0303(5) Uani 1 1 d . . . . .
N4 N 0.8984(2) 0.6548(2) 0.87576(10) 0.0302(5) Uani 1 1 d . . . . .
N8 N 0.7003(2) 0.7897(2) 0.90078(10) 0.0311(5) Uani 1 1 d . . . . .
N3 N 0.8510(2) 0.5576(2) 0.82785(11) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.5399(2) 0.3898(2) 0.79888(11) 0.0301(5) Uani 1 1 d . . . . .
N7 N 0.5957(2) 0.7066(2) 0.86816(11) 0.0322(5) Uani 1 1 d . . . . .
N5 N 0.7685(2) 0.7826(2) 0.76537(11) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.7339(2) 0.4823(2) 0.68174(11) 0.0354(5) Uani 1 1 d . . . . .
C14 C 0.9925(3) 0.6115(3) 0.91416(13) 0.0344(6) Uani 1 1 d . . . . .
C12 C 0.9207(3) 0.4555(3) 0.83667(14) 0.0331(6) Uani 1 1 d . . . . .
C9 C 0.9289(3) 0.9429(3) 0.80284(14) 0.0340(6) Uani 1 1 d . . . . .
C2 C 0.4838(3) 0.7212(3) 0.90049(14) 0.0367(6) Uani 1 1 d . . . . .
C22 C 0.6110(3) 0.4639(3) 0.64602(13) 0.0346(6) Uani 1 1 d . . . . .
C3 C 0.5160(3) 0.8123(3) 0.95331(14) 0.0406(7) Uani 1 1 d . . . . .
H3 H 0.455365 0.840563 0.983883 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4915(3) 0.4216(3) 0.66982(13) 0.0343(6) Uani 1 1 d . . . . .
H21 H 0.404506 0.454518 0.653405 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8928(3) 0.9543(3) 0.74224(14) 0.0385(7) Uani 1 1 d . . . . .
H8 H 0.928946 1.017841 0.719636 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0095(3) 0.4859(3) 0.89039(14) 0.0380(7) Uani 1 1 d . . . . .
H13 H 1.069993 0.430544 0.907269 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6534(3) 0.8533(3) 0.95231(13) 0.0362(6) Uani 1 1 d . . . . .
C20 C 0.5514(3) 0.1595(3) 0.69988(16) 0.0455(7) Uani 1 1 d . . . . .
H20A H 0.650813 0.179785 0.697726 0.068 Uiso 1 1 calc R U . . .
H20B H 0.508890 0.122956 0.658498 0.068 Uiso 1 1 calc R U . . .
H20C H 0.537238 0.096871 0.728323 0.068 Uiso 1 1 calc R U . . .
C16 C 0.6268(3) 0.4404(3) 0.93430(14) 0.0408(7) Uani 1 1 d . . . . .
H16A H 0.722332 0.462596 0.925468 0.061 Uiso 1 1 calc R U . . .
H16B H 0.627088 0.398230 0.971372 0.061 Uiso 1 1 calc R U . . .
H16C H 0.578181 0.519097 0.941423 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7921(3) 0.8532(3) 0.72068(14) 0.0354(6) Uani 1 1 d . . . . .
C11 C 0.9016(3) 0.3321(3) 0.79237(16) 0.0429(7) Uani 1 1 d . . . . .
H11A H 0.811015 0.325948 0.768990 0.064 Uiso 1 1 calc R U . . .
H11B H 0.906615 0.259242 0.815417 0.064 Uiso 1 1 calc R U . . .
H11C H 0.974688 0.330139 0.763581 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9671(3) 0.3607(3) 0.61725(14) 0.0437(7) Uani 1 1 d . . . . .
C1 C 0.3495(3) 0.6433(3) 0.88007(16) 0.0465(8) Uani 1 1 d . . . . .
H1A H 0.316046 0.604094 0.914792 0.070 Uiso 1 1 calc R U . . .
H1B H 0.363111 0.575325 0.845745 0.070 Uiso 1 1 calc R U . . .
H1C H 0.281327 0.699457 0.866262 0.070 Uiso 1 1 calc R U . . .
C10 C 1.0311(3) 1.0258(3) 0.84876(16) 0.0461(8) Uani 1 1 d . . . . .
H10A H 0.982346 1.069872 0.882439 0.069 Uiso 1 1 calc R U . . .
H10B H 1.080385 1.089958 0.828175 0.069 Uiso 1 1 calc R U . . .
H10C H 1.097658 0.971845 0.865779 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2781(3) 0.2673(3) 0.72512(16) 0.0465(8) Uani 1 1 d . . . . .
H19A H 0.259166 0.203292 0.752420 0.070 Uiso 1 1 calc R U . . .
H19B H 0.244005 0.231241 0.682421 0.070 Uiso 1 1 calc R U . . .
H19C H 0.231114 0.344838 0.738613 0.070 Uiso 1 1 calc R U . . .
C15 C 1.0578(3) 0.6922(3) 0.97228(15) 0.0478(8) Uani 1 1 d . . . . .
H15A H 1.115717 0.764788 0.961711 0.072 Uiso 1 1 calc R U . . .
H15B H 1.115112 0.639667 0.995406 0.072 Uiso 1 1 calc R U . . .
H15C H 0.985313 0.725258 0.997843 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7434(4) 0.9490(3) 0.99826(15) 0.0483(8) Uani 1 1 d . . . . .
H5A H 0.689302 0.982334 1.032451 0.072 Uiso 1 1 calc R U . . .
H5B H 0.777961 1.020534 0.977886 0.072 Uiso 1 1 calc R U . . .
H5C H 0.821725 0.906920 1.014543 0.072 Uiso 1 1 calc R U . . .
C37 C 0.3067(3) 0.6620(3) 0.71277(18) 0.0517(9) Uani 1 1 d . . . . .
H37A H 0.269924 0.580614 0.725646 0.062 Uiso 1 1 calc R U . . .
H37B H 0.312905 0.647221 0.667312 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6028(4) 0.4945(3) 0.57974(14) 0.0450(7) Uani 1 1 d . . . . .
H23A H 0.510155 0.522927 0.569514 0.054 Uiso 1 1 calc R U . . .
H23B H 0.672590 0.566314 0.576942 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6278(3) 0.3791(3) 0.53326(14) 0.0445(7) Uani 1 1 d . . . . .
B1 B 0.8482(3) 0.7913(3) 0.87949(15) 0.0314(7) Uani 1 1 d . . . . .
H1 H 0.910760 0.851406 0.910906 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4456(4) 0.8440(3) 0.7629(2) 0.0613(10) Uani 1 1 d . . . . .
H36A H 0.477434 0.867483 0.807351 0.074 Uiso 1 1 calc R U . . .
H36B H 0.511224 0.887768 0.738468 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3556(4) 0.2905(4) 0.88833(17) 0.0581(9) Uani 1 1 d . . . . .
H17A H 0.297487 0.358516 0.878785 0.087 Uiso 1 1 calc R U . . .
H17B H 0.357354 0.285450 0.932758 0.087 Uiso 1 1 calc R U . . .
H17C H 0.317546 0.207563 0.864523 0.087 Uiso 1 1 calc R U . . .
F1 F 0.6972(5) 0.0653(4) 0.40663(16) 0.1610(19) Uani 1 1 d . . . . .
C29 C 0.7439(4) 0.3786(4) 0.49990(15) 0.0589(9) Uani 1 1 d . . . . .
H29 H 0.808137 0.452744 0.506484 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7148(4) 0.8238(3) 0.65824(15) 0.0489(8) Uani 1 1 d . . . . .
H6A H 0.671748 0.900750 0.648696 0.073 Uiso 1 1 calc R U . . .
H6B H 0.642799 0.753417 0.658092 0.073 Uiso 1 1 calc R U . . .
H6C H 0.778955 0.797795 0.626924 0.073 Uiso 1 1 calc R U . . .
C31 C 0.9140(4) 0.2356(4) 0.61843(17) 0.0594(9) Uani 1 1 d . . . . .
H31 H 0.837160 0.220830 0.641812 0.071 Uiso 1 1 calc R U . . .
C35 C 1.0792(4) 0.3770(4) 0.58213(16) 0.0626(10) Uani 1 1 d . . . . .
H35 H 1.118777 0.461774 0.580838 0.075 Uiso 1 1 calc R U . . .
C38 C 0.2143(4) 0.7691(3) 0.7309(2) 0.0662(11) Uani 1 1 d . . . . .
H38A H 0.152520 0.783006 0.695025 0.079 Uiso 1 1 calc R U . . .
H38B H 0.157133 0.749405 0.764665 0.079 Uiso 1 1 calc R U . . .
C18 C 0.6216(5) 0.1727(4) 0.86614(19) 0.0674(11) Uani 1 1 d . . . . .
H18A H 0.588319 0.113368 0.828306 0.101 Uiso 1 1 calc R U . . .
H18B H 0.598356 0.133634 0.902492 0.101 Uiso 1 1 calc R U . . .
H18C H 0.722313 0.190105 0.867149 0.101 Uiso 1 1 calc R U . . .
C25 C 0.5359(4) 0.2702(4) 0.52253(18) 0.0649(10) Uani 1 1 d . . . . .
H25 H 0.455975 0.267356 0.545171 0.078 Uiso 1 1 calc R U . . .
C28 C 0.7694(5) 0.2740(5) 0.45739(19) 0.0846(15) Uani 1 1 d . . . . .
H28 H 0.850443 0.274601 0.435470 0.102 Uiso 1 1 calc R U . . .
C27 C 0.6749(8) 0.1701(5) 0.4479(2) 0.0981(18) Uani 1 1 d . . . . .
C32 C 0.9710(6) 0.1313(4) 0.5861(2) 0.0805(13) Uani 1 1 d . . . . .
H32 H 0.934049 0.046003 0.588061 0.097 Uiso 1 1 calc R U . . .
C34 C 1.1339(4) 0.2740(6) 0.5493(2) 0.0840(15) Uani 1 1 d . . . . .
H34 H 1.209377 0.287883 0.525010 0.101 Uiso 1 1 calc R U . . .
C39 C 0.3134(6) 0.8828(6) 0.7521(3) 0.1036(17) Uiso 1 1 d . . . . .
H39A H 0.313911 0.940506 0.720236 0.124 Uiso 1 1 calc R U . . .
H39B H 0.284590 0.931555 0.790787 0.124 Uiso 1 1 calc R U . . .
C26 C 0.5585(7) 0.1652(4) 0.4793(2) 0.0960(18) Uani 1 1 d . . . . .
H26 H 0.494134 0.091052 0.471596 0.115 Uiso 1 1 calc R U . . .
C33 C 1.0801(6) 0.1508(6) 0.5516(2) 0.0872(16) Uani 1 1 d . . . . .
H33 H 1.118512 0.079323 0.529130 0.105 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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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 Si1 97.14(5) . . ?
O1 Y1 N3 148.13(7) . . ?
O1 Y1 N7 75.14(7) . . ?
O1 Y1 N5 80.51(7) . . ?
O1 Y1 C22 88.76(8) . . ?
O1 Y1 C21 78.54(8) . . ?
N3 Y1 Si1 112.33(5) . . ?
N3 Y1 N7 79.18(7) . . ?
N3 Y1 N5 75.15(7) . . ?
N3 Y1 C22 115.68(8) . . ?
N3 Y1 C21 132.64(8) . . ?
N1 Y1 Si1 33.52(6) . . ?
N1 Y1 O1 109.24(7) . . ?
N1 Y1 N3 90.64(7) . . ?
N1 Y1 N7 93.30(8) . . ?
N1 Y1 N5 163.44(8) . . ?
N1 Y1 N2 99.02(8) . . ?
N1 Y1 C22 92.74(8) . . ?
N1 Y1 C21 70.91(8) . . ?
N7 Y1 Si1 121.26(5) . . ?
N7 Y1 N5 75.93(8) . . ?
N7 Y1 C22 163.88(8) . . ?
N7 Y1 C21 142.62(8) . . ?
N5 Y1 Si1 161.69(6) . . ?
N5 Y1 C22 101.00(8) . . ?
N5 Y1 C21 125.09(8) . . ?
N2 Y1 Si1 75.51(6) . . ?
N2 Y1 O1 113.54(8) . . ?
N2 Y1 N3 86.40(8) . . ?
N2 Y1 N7 161.12(8) . . ?
N2 Y1 N5 88.70(8) . . ?
N2 Y1 C22 29.79(8) . . ?
N2 Y1 C21 55.89(8) . . ?
C22 Y1 Si1 60.71(6) . . ?
C21 Y1 Si1 37.47(6) . . ?
C21 Y1 C22 29.21(8) . . ?
N1 Si1 Y1 47.10(7) . . ?
N1 Si1 C21 108.18(12) . . ?
N1 Si1 C20 114.62(13) . . ?
N1 Si1 C19 114.49(14) . . ?
C21 Si1 Y1 61.23(9) . . ?
C20 Si1 Y1 124.03(10) . . ?
C20 Si1 C21 106.99(14) . . ?
C20 Si1 C19 107.04(15) . . ?
C19 Si1 Y1 128.90(11) . . ?
C19 Si1 C21 104.85(14) . . ?
N1 Si2 C16 113.08(12) . . ?
N1 Si2 C17 112.54(14) . . ?
N1 Si2 C18 113.99(15) . . ?
C16 Si2 C17 106.48(16) . . ?
C16 Si2 C18 105.28(18) . . ?
C17 Si2 C18 104.74(19) . . ?
H3A Si3 H3B 106.9(19) . . ?
N2 Si3 H3A 116.3(13) . . ?
N2 Si3 H3B 106.9(14) . . ?
N2 Si3 C30 114.69(13) . . ?
C30 Si3 H3A 102.8(13) . . ?
C30 Si3 H3B 108.9(14) . . ?
C37 O1 Y1 127.92(17) . . ?
C37 O1 C36 107.5(2) . . ?
C36 O1 Y1 124.55(17) . . ?
N5 N6 B1 122.1(2) . . ?
C9 N6 N5 109.6(2) . . ?
C9 N6 B1 128.1(2) . . ?
N3 N4 B1 121.6(2) . . ?
C14 N4 N3 110.0(2) . . ?
C14 N4 B1 128.4(2) . . ?
N7 N8 B1 120.4(2) . . ?
C4 N8 N7 109.9(2) . . ?
C4 N8 B1 129.5(2) . . ?
N4 N3 Y1 119.25(15) . . ?
C12 N3 Y1 131.29(18) . . ?
C12 N3 N4 106.2(2) . . ?
Si1 N1 Y1 99.37(10) . . ?
Si1 N1 Si2 124.71(13) . . ?
Si2 N1 Y1 135.88(12) . . ?
N8 N7 Y1 121.99(16) . . ?
C2 N7 Y1 131.84(19) . . ?
C2 N7 N8 106.1(2) . . ?
N6 N5 Y1 119.21(15) . . ?
C7 N5 Y1 134.03(19) . . ?
C7 N5 N6 106.4(2) . . ?
Si3 N2 Y1 130.98(13) . . ?
C22 N2 Y1 92.33(16) . . ?
C22 N2 Si3 129.3(2) . . ?
N4 C14 C13 107.6(2) . . ?
N4 C14 C15 122.8(3) . . ?
C13 C14 C15 129.6(3) . . ?
N3 C12 C13 109.7(2) . . ?
N3 C12 C11 122.0(3) . . ?
C13 C12 C11 128.2(3) . . ?
N6 C9 C8 107.9(2) . . ?
N6 C9 C10 123.0(3) . . ?
C8 C9 C10 129.1(3) . . ?
N7 C2 C3 110.1(3) . . ?
N7 C2 C1 121.7(3) . . ?
C3 C2 C1 128.2(3) . . ?
N2 C22 Y1 57.88(14) . . ?
N2 C22 C21 120.5(3) . . ?
N2 C22 C23 120.6(3) . . ?
C21 C22 Y1 73.49(16) . . ?
C21 C22 C23 118.8(3) . . ?
C23 C22 Y1 143.67(19) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 C2 106.0(3) . . ?
C4 C3 H3 127.0 . . ?
Y1 C21 H21 115.6 . . ?
Si1 C21 Y1 81.30(10) . . ?
Si1 C21 H21 115.6 . . ?
C22 C21 Y1 77.31(17) . . ?
C22 C21 Si1 128.9(2) . . ?
C22 C21 H21 115.6 . . ?
C9 C8 H8 127.1 . . ?
C9 C8 C7 105.8(2) . . ?
C7 C8 H8 127.1 . . ?
C14 C13 C12 106.4(2) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N8 C4 C3 107.9(3) . . ?
N8 C4 C5 122.9(3) . . ?
C3 C4 C5 129.3(3) . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C7 C8 110.2(3) . . ?
N5 C7 C6 122.0(3) . . ?
C8 C7 C6 127.8(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C31 C30 Si3 124.0(3) . . ?
C31 C30 C35 117.1(3) . . ?
C35 C30 Si3 118.8(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
O1 C37 C38 105.9(3) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.9(2) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C29 C24 C23 121.1(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 C29 117.6(4) . . ?
N6 B1 N4 110.7(2) . . ?
N6 B1 N8 110.9(2) . . ?
N6 B1 H1 108.6 . . ?
N4 B1 H1 108.6 . . ?
N8 B1 N4 109.4(2) . . ?
N8 B1 H1 108.6 . . ?
O1 C36 H36A 109.9 . . ?
O1 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C39 C36 O1 108.8(3) . . ?
C39 C36 H36A 109.9 . . ?
C39 C36 H36B 109.9 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C29 H29 118.9 . . ?
C28 C29 C24 122.2(4) . . ?
C28 C29 H29 118.9 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C35 H35 119.2 . . ?
C34 C35 C30 121.7(4) . . ?
C34 C35 H35 119.2 . . ?
C37 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 C37 103.4(3) . . ?
C39 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C29 C28 H28 121.1 . . ?
C27 C28 C29 117.9(5) . . ?
C27 C28 H28 121.1 . . ?
F1 C27 C26 118.0(6) . . ?
C28 C27 F1 119.3(7) . . ?
C28 C27 C26 122.6(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 120.0 . . ?
C36 C39 C38 110.1(4) . . ?
C36 C39 H39A 109.6 . . ?
C36 C39 H39B 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
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 Si1 3.0473(7) . ?
Y1 O1 2.4471(19) . ?
Y1 N3 2.458(2) . ?
Y1 N1 2.263(2) . ?
Y1 N7 2.462(2) . ?
Y1 N5 2.512(2) . ?
Y1 N2 2.331(2) . ?
Y1 C22 2.750(3) . ?
Y1 C21 2.702(3) . ?
Si1 N1 1.706(2) . ?
Si1 C21 1.876(3) . ?
Si1 C20 1.874(3) . ?
Si1 C19 1.875(3) . ?
Si2 N1 1.711(2) . ?
Si2 C16 1.863(3) . ?
Si2 C17 1.883(3) . ?
Si2 C18 1.885(4) . ?
Si3 H3A 1.43(3) . ?
Si3 H3B 1.40(3) . ?
Si3 N2 1.705(2) . ?
Si3 C30 1.871(3) . ?
O1 C37 1.451(4) . ?
O1 C36 1.454(4) . ?
N6 N5 1.375(3) . ?
N6 C9 1.355(3) . ?
N6 B1 1.535(4) . ?
N4 N3 1.380(3) . ?
N4 C14 1.348(3) . ?
N4 B1 1.542(4) . ?
N8 N7 1.376(3) . ?
N8 C4 1.348(4) . ?
N8 B1 1.540(4) . ?
N3 C12 1.341(3) . ?
N7 C2 1.342(4) . ?
N5 C7 1.334(4) . ?
N2 C22 1.367(4) . ?
C14 C13 1.372(4) . ?
C14 C15 1.494(4) . ?
C12 C13 1.392(4) . ?
C12 C11 1.491(4) . ?
C9 C8 1.372(4) . ?
C9 C10 1.495(4) . ?
C2 C3 1.389(4) . ?
C2 C1 1.493(4) . ?
C22 C21 1.375(4) . ?
C22 C23 1.529(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C21 H21 1.0000 . ?
C8 H8 0.9500 . ?
C8 C7 1.396(4) . ?
C13 H13 0.9500 . ?
C4 C5 1.497(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 C6 1.492(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 C31 1.383(5) . ?
C30 C35 1.390(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.515(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.508(4) . ?
C24 C29 1.385(5) . ?
C24 C25 1.381(5) . ?
B1 H1 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C39 1.391(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F1 C27 1.358(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.370(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.477(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.356(8) . ?
C27 C26 1.364(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.364(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.370(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C26 H26 0.9500 . ?
C33 H33 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 Si1 N1 Si2 -178.3(2) . . . . ?
Y1 Si1 C21 C22 65.9(3) . . . . ?
Y1 O1 C37 C38 159.2(2) . . . . ?
Y1 O1 C36 C39 -168.7(3) . . . . ?
Y1 N3 C12 C13 -157.41(19) . . . . ?
Y1 N3 C12 C11 23.8(4) . . . . ?
Y1 N7 C2 C3 -177.77(19) . . . . ?
Y1 N7 C2 C1 3.9(4) . . . . ?
Y1 N5 C7 C8 -172.20(19) . . . . ?
Y1 N5 C7 C6 9.2(4) . . . . ?
Y1 N2 C22 C21 -40.5(3) . . . . ?
Y1 N2 C22 C23 137.2(2) . . . . ?
Y1 C22 C21 Si1 -67.6(2) . . . . ?
Y1 C22 C23 C24 166.5(2) . . . . ?
Si3 N2 C22 Y1 -151.7(3) . . . . ?
Si3 N2 C22 C21 167.7(2) . . . . ?
Si3 N2 C22 C23 -14.5(4) . . . . ?
Si3 C30 C31 C32 -179.3(3) . . . . ?
Si3 C30 C35 C34 -179.5(3) . . . . ?
O1 C37 C38 C39 20.6(5) . . . . ?
O1 C36 C39 C38 4.4(6) . . . . ?
N6 N5 C7 C8 0.7(3) . . . . ?
N6 N5 C7 C6 -177.8(3) . . . . ?
N6 C9 C8 C7 0.2(3) . . . . ?
N4 N3 C12 C13 1.3(3) . . . . ?
N4 N3 C12 C11 -177.5(2) . . . . ?
N4 C14 C13 C12 -0.7(3) . . . . ?
N8 N7 C2 C3 -0.1(3) . . . . ?
N8 N7 C2 C1 -178.4(3) . . . . ?
N3 N4 C14 C13 1.5(3) . . . . ?
N3 N4 C14 C15 -176.9(3) . . . . ?
N3 N4 B1 N6 -47.1(3) . . . . ?
N3 N4 B1 N8 75.3(3) . . . . ?
N3 C12 C13 C14 -0.4(3) . . . . ?
N1 Si1 C21 Y1 3.98(11) . . . . ?
N1 Si1 C21 C22 69.8(3) . . . . ?
N7 N8 C4 C3 -0.5(3) . . . . ?
N7 N8 C4 C5 178.8(3) . . . . ?
N7 N8 B1 N6 65.9(3) . . . . ?
N7 N8 B1 N4 -56.5(3) . . . . ?
N7 C2 C3 C4 -0.2(3) . . . . ?
N5 N6 C9 C8 0.2(3) . . . . ?
N5 N6 C9 C10 179.9(3) . . . . ?
N5 N6 B1 N4 66.6(3) . . . . ?
N5 N6 B1 N8 -55.0(3) . . . . ?
N2 Si3 C30 C31 -19.2(3) . . . . ?
N2 Si3 C30 C35 161.2(3) . . . . ?
N2 C22 C21 Y1 35.0(2) . . . . ?
N2 C22 C21 Si1 -32.6(4) . . . . ?
N2 C22 C23 C24 90.3(3) . . . . ?
C14 N4 N3 Y1 160.04(17) . . . . ?
C14 N4 N3 C12 -1.8(3) . . . . ?
C14 N4 B1 N6 130.7(3) . . . . ?
C14 N4 B1 N8 -106.9(3) . . . . ?
C9 N6 N5 Y1 173.61(17) . . . . ?
C9 N6 N5 C7 -0.6(3) . . . . ?
C9 N6 B1 N4 -118.2(3) . . . . ?
C9 N6 B1 N8 120.2(3) . . . . ?
C9 C8 C7 N5 -0.6(3) . . . . ?
C9 C8 C7 C6 177.9(3) . . . . ?
C2 C3 C4 N8 0.4(3) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
C22 C23 C24 C29 -113.7(3) . . . . ?
C22 C23 C24 C25 66.2(4) . . . . ?
C21 Si1 N1 Y1 -4.76(13) . . . . ?
C21 Si1 N1 Si2 176.98(15) . . . . ?
C21 C22 C23 C24 -91.9(3) . . . . ?
C4 N8 N7 Y1 178.34(17) . . . . ?
C4 N8 N7 C2 0.4(3) . . . . ?
C4 N8 B1 N6 -120.1(3) . . . . ?
C4 N8 B1 N4 117.5(3) . . . . ?
C20 Si1 N1 Y1 114.49(13) . . . . ?
C20 Si1 N1 Si2 -63.8(2) . . . . ?
C20 Si1 C21 Y1 -119.99(12) . . . . ?
C20 Si1 C21 C22 -54.1(3) . . . . ?
C16 Si2 N1 Y1 1.3(2) . . . . ?
C16 Si2 N1 Si1 178.86(15) . . . . ?
C11 C12 C13 C14 178.3(3) . . . . ?
C30 Si3 N2 Y1 146.10(16) . . . . ?
C30 Si3 N2 C22 -72.7(3) . . . . ?
C30 C31 C32 C33 -1.0(7) . . . . ?
C30 C35 C34 C33 -1.3(7) . . . . ?
C1 C2 C3 C4 177.9(3) . . . . ?
C10 C9 C8 C7 -179.4(3) . . . . ?
C19 Si1 N1 Y1 -121.25(13) . . . . ?
C19 Si1 N1 Si2 60.5(2) . . . . ?
C19 Si1 C21 Y1 126.55(12) . . . . ?
C19 Si1 C21 C22 -167.6(3) . . . . ?
C15 C14 C13 C12 177.6(3) . . . . ?
C37 O1 C36 C39 9.3(5) . . . . ?
C37 C38 C39 C36 -15.5(6) . . . . ?
C23 C22 C21 Y1 -142.7(2) . . . . ?
C23 C22 C21 Si1 149.6(2) . . . . ?
C23 C24 C29 C28 179.6(3) . . . . ?
C23 C24 C25 C26 179.2(4) . . . . ?
C24 C29 C28 C27 1.2(7) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
B1 N6 N5 Y1 -10.4(3) . . . . ?
B1 N6 N5 C7 175.4(2) . . . . ?
B1 N6 C9 C8 -175.5(3) . . . . ?
B1 N6 C9 C10 4.2(4) . . . . ?
B1 N4 N3 Y1 -21.8(3) . . . . ?
B1 N4 N3 C12 176.4(2) . . . . ?
B1 N4 C14 C13 -176.5(2) . . . . ?
B1 N4 C14 C15 5.1(4) . . . . ?
B1 N8 N7 Y1 -6.6(3) . . . . ?
B1 N8 N7 C2 175.4(2) . . . . ?
B1 N8 C4 C3 -175.0(3) . . . . ?
B1 N8 C4 C5 4.3(4) . . . . ?
C36 O1 C37 C38 -18.7(4) . . . . ?
C17 Si2 N1 Y1 122.0(2) . . . . ?
C17 Si2 N1 Si1 -60.4(2) . . . . ?
F1 C27 C26 C25 178.6(4) . . . . ?
C29 C24 C25 C26 -0.9(6) . . . . ?
C29 C28 C27 F1 -179.7(4) . . . . ?
C29 C28 C27 C26 -1.1(8) . . . . ?
C31 C30 C35 C34 0.9(6) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C35 C30 C31 C32 0.3(6) . . . . ?
C35 C34 C33 C32 0.5(7) . . . . ?
C18 Si2 N1 Y1 -118.9(2) . . . . ?
C18 Si2 N1 Si1 58.7(2) . . . . ?
C25 C24 C29 C28 -0.3(6) . . . . ?
C28 C27 C26 C25 0.0(8) . . . . ?
