#------------------------------------------------------------------------------
#$Date: 2023-02-21 10:43:22 +0200 (Tue, 21 Feb 2023) $
#$Revision: 281054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712341.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_7712341
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 H60 B N8 O Si3 Y'
_chemical_formula_sum            'C39 H60 B N8 O Si3 Y'
_chemical_formula_weight         840.94
_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             2022-02-16
_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                100.208(2)
_cell_angle_beta                 90.122(2)
_cell_angle_gamma                95.118(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8288(6)
_cell_length_b                   10.6314(6)
_cell_length_c                   21.1115(12)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    172.99
_cell_volume                     2162.1(2)
_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      172.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30186
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.367
_diffrn_reflns_theta_min         3.691
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.199914
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.4838
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       rod
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.320
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0570
_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)+(0.1221P)²+2.3351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7562
_reflns_number_total             8489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00149k2.cif
_cod_data_source_block           ga_210430c
_cod_database_code               7712341
_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   0.890
_shelx_estimated_absorpt_t_min   0.715
_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.a Ternary CH refined with riding coordinates:
 C21(H21), B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C00Y(H00A,H00B), C014(H01A,H01B), C018(H01C,H01D), C01H(H01E,
 H01F)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C8(H8), C26(H26), C27(H27), C25(H25), C29(H29), C31(H31),
 C28(H28), C35(H35), C33(H33), C34(H34), C32(H32)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C),
  C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_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 0.65937(3) 0.55885(3) 0.76169(2) 0.02169(15) Uani 1 1 d . . . . .
Si2 Si 0.50365(11) 0.29701(9) 0.71814(5) 0.0268(2) Uani 1 1 d . . . . .
Si1 Si 0.54917(11) 0.31772(10) 0.86167(5) 0.0302(3) Uani 1 1 d . . . . .
Si3 Si 0.94245(13) 0.49164(12) 0.65137(7) 0.0415(3) Uani 1 1 d . . . . .
H3A H 0.968(5) 0.587(5) 0.616(3) 0.050 Uiso 1 1 d . U . . .
H3B H 1.023(6) 0.544(5) 0.708(3) 0.050 Uiso 1 1 d . U . . .
O1 O 0.4786(3) 0.6884(2) 0.73741(14) 0.0329(6) Uani 1 1 d . . . . .
N6 N 0.9124(3) 0.6499(3) 0.87251(15) 0.0255(6) Uani 1 1 d . . . . .
N5 N 0.8697(3) 0.5493(3) 0.82401(15) 0.0269(6) Uani 1 1 d . . . . .
N4 N 0.7133(3) 0.7826(3) 0.89818(14) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.8757(3) 0.8278(3) 0.81032(15) 0.0256(6) Uani 1 1 d . . . . .
N3 N 0.6142(3) 0.6962(3) 0.86552(14) 0.0261(6) Uani 1 1 d . . . . .
N7 N 0.5641(3) 0.3772(3) 0.79146(14) 0.0246(6) Uani 1 1 d . . . . .
N8 N 0.7763(3) 0.4641(3) 0.67179(16) 0.0308(7) Uani 1 1 d . . . . .
N1 N 0.8002(3) 0.7667(3) 0.75755(15) 0.0263(6) Uani 1 1 d . . . . .
C12 C 1.0021(4) 0.6111(4) 0.91191(19) 0.0307(8) Uani 1 1 d . . . . .
C7 C 0.6596(4) 0.8504(4) 0.95092(18) 0.0293(8) Uani 1 1 d . . . . .
C20 C 0.5859(5) 0.1450(4) 0.6873(2) 0.0426(10) Uani 1 1 d . . . . .
H20A H 0.685041 0.160512 0.694257 0.064 Uiso 1 1 calc R U . . .
H20B H 0.565457 0.118003 0.641189 0.064 Uiso 1 1 calc R U . . .
H20C H 0.549974 0.077310 0.710439 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5382(4) 0.4062(4) 0.65839(18) 0.0286(8) Uani 1 1 d . . . . .
H21 H 0.455921 0.438074 0.640709 0.034 Uiso 1 1 calc R U . . .
C1 C 1.0456(5) 1.0193(4) 0.8435(2) 0.0410(10) Uani 1 1 d . . . . .
H1A H 1.095549 1.083078 0.821868 0.062 Uiso 1 1 calc R U . . .
H1B H 1.110619 0.969405 0.861246 0.062 Uiso 1 1 calc R U . . .
H1C H 0.992095 1.063075 0.878418 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7426(5) 0.9516(4) 0.9972(2) 0.0434(11) Uani 1 1 d . . . . .
H6A H 0.821244 0.914736 1.012933 0.065 Uiso 1 1 calc R U . . .
H6B H 0.685993 0.983843 1.033648 0.065 Uiso 1 1 calc R U . . .
H6C H 0.774726 1.022407 0.975387 0.065 Uiso 1 1 calc R U . . .
C3 C 0.9240(4) 0.9378(4) 0.7328(2) 0.0328(8) Uani 1 1 d . . . . .
H3 H 0.961912 1.000064 0.709051 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4991(4) 0.7121(4) 0.89843(18) 0.0296(8) Uani 1 1 d . . . . .
C13 C 1.0208(4) 0.4849(4) 0.8876(2) 0.0339(9) Uani 1 1 d . . . . .
H13 H 1.078925 0.432254 0.904959 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9520(4) 0.9316(4) 0.7962(2) 0.0305(8) Uani 1 1 d . . . . .
C8 C 0.5240(4) 0.8085(4) 0.95228(19) 0.0328(8) Uani 1 1 d . . . . .
H8 H 0.459828 0.838911 0.983608 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0630(5) 0.6966(5) 0.9711(2) 0.0430(10) Uani 1 1 d . . . . .
H11A H 1.116338 0.770695 0.958929 0.065 Uiso 1 1 calc R U . . .
H11B H 1.122829 0.648681 0.993289 0.065 Uiso 1 1 calc R U . . .
H11C H 0.989823 0.726258 0.999871 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8289(4) 0.8343(4) 0.71088(18) 0.0297(8) Uani 1 1 d . . . . .
C16 C 0.6331(4) 0.4300(4) 0.9320(2) 0.0357(9) Uani 1 1 d . . . . .
H16A H 0.728762 0.452103 0.922267 0.054 Uiso 1 1 calc R U . . .
H16B H 0.628934 0.388533 0.969974 0.054 Uiso 1 1 calc R U . . .
H16C H 0.585501 0.508309 0.940685 0.054 Uiso 1 1 calc R U . . .
B1 B 0.8629(4) 0.7849(4) 0.8764(2) 0.0252(8) Uani 1 1 d . . . . .
H1 H 0.920801 0.847063 0.908779 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6770(5) 0.3455(4) 0.51576(19) 0.0351(9) Uani 1 1 d . . . . .
C14 C 0.9384(4) 0.4500(4) 0.8332(2) 0.0320(8) Uani 1 1 d . . . . .
C22 C 0.6608(4) 0.4439(3) 0.63374(18) 0.0311(8) Uani 1 1 d . . . . .
C23 C 0.6670(5) 0.4680(4) 0.5644(2) 0.0408(10) Uani 1 1 d . . . . .
H23A H 0.584077 0.507974 0.554576 0.049 Uiso 1 1 calc R U . . .
H23B H 0.747208 0.529064 0.560213 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3140(5) 0.2529(5) 0.7137(2) 0.0440(10) Uani 1 1 d . . . . .
H19A H 0.291278 0.184169 0.738388 0.066 Uiso 1 1 calc R U . . .
H19B H 0.285108 0.223265 0.668711 0.066 Uiso 1 1 calc R U . . .
H19C H 0.266823 0.328157 0.731819 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.2520(5) 0.7463(5) 0.7348(3) 0.0494(12) Uani 1 1 d . . . . .
H00A H 0.194112 0.712536 0.767391 0.059 Uiso 1 1 calc R U . . .
H00B H 0.192315 0.768543 0.701360 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5743(7) 0.1413(6) 0.4591(3) 0.0661(16) Uani 1 1 d . . . . .
H26 H 0.497575 0.079282 0.451547 0.079 Uiso 1 1 calc R U . . .
C30 C 1.0182(5) 0.3459(4) 0.6075(2) 0.0377(9) Uani 1 1 d . . . . .
C27 C 0.6912(7) 0.1208(5) 0.4251(2) 0.0583(14) Uani 1 1 d . . . . .
H27 H 0.695566 0.045490 0.393640 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3692(4) 0.6312(4) 0.8785(2) 0.0374(9) Uani 1 1 d . . . . .
H10A H 0.334937 0.591365 0.914560 0.056 Uiso 1 1 calc R U . . .
H10B H 0.385905 0.564118 0.841876 0.056 Uiso 1 1 calc R U . . .
H10C H 0.301221 0.684828 0.866107 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5671(6) 0.2524(5) 0.5045(2) 0.0538(13) Uani 1 1 d . . . . .
H25 H 0.485822 0.264823 0.528194 0.065 Uiso 1 1 calc R U . . .
C014 C 0.4865(5) 0.8278(4) 0.7524(3) 0.0468(11) Uani 1 1 d . . . . .
H01A H 0.523518 0.865187 0.715534 0.056 Uiso 1 1 calc R U . . .
H01B H 0.546818 0.860458 0.790464 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7625(5) 0.7986(4) 0.6460(2) 0.0387(10) Uani 1 1 d . . . . .
H5A H 0.718980 0.872017 0.635626 0.058 Uiso 1 1 calc R U . . .
H5B H 0.693331 0.726175 0.645741 0.058 Uiso 1 1 calc R U . . .
H5C H 0.831588 0.773984 0.613824 0.058 Uiso 1 1 calc R U . . .
C29 C 0.7945(5) 0.3212(5) 0.4821(2) 0.0415(10) Uani 1 1 d . . . . .
H29 H 0.872303 0.381872 0.489868 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3660(5) 0.2826(6) 0.8839(3) 0.0527(13) Uani 1 1 d . . . . .
H18A H 0.312063 0.350238 0.874205 0.079 Uiso 1 1 calc R U . . .
H18B H 0.361350 0.279453 0.929923 0.079 Uiso 1 1 calc R U . . .
H18C H 0.329399 0.199676 0.858985 0.079 Uiso 1 1 calc R U . . .
C018 C 0.3478(5) 0.6486(5) 0.7050(3) 0.0464(11) Uani 1 1 d . . . . .
H01C H 0.313920 0.561458 0.711745 0.056 Uiso 1 1 calc R U . . .
H01D H 0.355716 0.647786 0.658237 0.056 Uiso 1 1 calc R U . . .
C31 C 0.9676(6) 0.2214(5) 0.6105(2) 0.0480(11) Uani 1 1 d . . . . .
H31 H 0.890260 0.207403 0.636150 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8016(6) 0.2099(5) 0.4369(2) 0.0539(13) Uani 1 1 d . . . . .
H28 H 0.883632 0.195560 0.414155 0.065 Uiso 1 1 calc R U . . .
C35 C 1.1318(5) 0.3610(5) 0.5694(2) 0.0466(11) Uani 1 1 d . . . . .
H35 H 1.171338 0.444973 0.567389 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9229(5) 0.3244(4) 0.7878(2) 0.0422(10) Uani 1 1 d . . . . .
H15A H 0.995798 0.322170 0.756081 0.063 Uiso 1 1 calc R U . . .
H15B H 0.833944 0.314499 0.765520 0.063 Uiso 1 1 calc R U . . .
H15C H 0.928815 0.254323 0.811878 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6263(7) 0.1610(5) 0.8589(3) 0.0619(16) Uani 1 1 d . . . . .
H17A H 0.584470 0.097398 0.823260 0.093 Uiso 1 1 calc R U . . .
H17B H 0.609619 0.130290 0.899556 0.093 Uiso 1 1 calc R U . . .
H17C H 0.724925 0.173601 0.852414 0.093 Uiso 1 1 calc R U . . .
C33 C 1.1369(7) 0.1359(7) 0.5386(3) 0.0689(19) Uani 1 1 d . . . . .
H33 H 1.177095 0.064555 0.514781 0.083 Uiso 1 1 calc R U . . .
C34 C 1.1880(6) 0.2572(7) 0.5347(2) 0.0589(15) Uani 1 1 d . . . . .
H34 H 1.263249 0.270343 0.507754 0.071 Uiso 1 1 calc R U . . .
C32 C 1.0271(7) 0.1165(6) 0.5769(3) 0.0638(16) Uani 1 1 d . . . . .
H32 H 0.992144 0.031830 0.580377 0.077 Uiso 1 1 calc R U . . .
C01H C 0.3457(5) 0.8624(5) 0.7657(4) 0.0684(18) Uani 1 1 d . . . . .
H01E H 0.328229 0.938538 0.746909 0.082 Uiso 1 1 calc R U . . .
H01F H 0.331035 0.882012 0.812687 0.082 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'
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 Si2 97.17(7) . . ?
O1 Y1 N5 147.20(9) . . ?
O1 Y1 N3 75.00(10) . . ?
O1 Y1 N1 80.35(10) . . ?
O1 Y1 C21 78.91(10) . . ?
O1 Y1 C22 89.85(11) . . ?
N5 Y1 Si2 113.14(7) . . ?
N5 Y1 N3 78.33(10) . . ?
N5 Y1 N1 75.00(10) . . ?
N5 Y1 C21 133.15(11) . . ?
N5 Y1 C22 115.44(11) . . ?
N3 Y1 Si2 121.96(8) . . ?
N3 Y1 N1 76.19(10) . . ?
N3 Y1 C21 143.45(11) . . ?
N3 Y1 C22 164.80(11) . . ?
N7 Y1 Si2 33.61(8) . . ?
N7 Y1 O1 109.38(10) . . ?
N7 Y1 N5 91.06(11) . . ?
N7 Y1 N3 93.98(11) . . ?
N7 Y1 N8 98.18(11) . . ?
N7 Y1 N1 164.21(11) . . ?
N7 Y1 C21 71.06(11) . . ?
N7 Y1 C22 92.24(11) . . ?
N8 Y1 Si2 75.08(8) . . ?
N8 Y1 O1 114.66(11) . . ?
N8 Y1 N5 86.20(11) . . ?
N8 Y1 N3 160.48(12) . . ?
N8 Y1 N1 88.43(11) . . ?
N8 Y1 C21 55.79(12) . . ?
N8 Y1 C22 29.65(12) . . ?
N1 Y1 Si2 160.65(7) . . ?
N1 Y1 C21 123.99(11) . . ?
N1 Y1 C22 100.37(11) . . ?
C21 Y1 Si2 37.51(9) . . ?
C21 Y1 C22 29.09(12) . . ?
C22 Y1 Si2 60.33(8) . . ?
N7 Si2 Y1 47.15(10) . . ?
N7 Si2 C20 114.64(19) . . ?
N7 Si2 C21 107.77(16) . . ?
N7 Si2 C19 114.62(19) . . ?
C20 Si2 Y1 124.58(16) . . ?
C21 Si2 Y1 60.73(12) . . ?
C21 Si2 C20 107.16(19) . . ?
C21 Si2 C19 105.6(2) . . ?
C19 Si2 Y1 128.90(17) . . ?
C19 Si2 C20 106.5(2) . . ?
N7 Si1 C16 112.71(17) . . ?
N7 Si1 C18 112.7(2) . . ?
N7 Si1 C17 113.9(2) . . ?
C16 Si1 C18 106.7(2) . . ?
C16 Si1 C17 105.8(2) . . ?
C18 Si1 C17 104.3(3) . . ?
H3A Si3 H3B 100(3) . . ?
N8 Si3 H3A 115(2) . . ?
N8 Si3 H3B 110(2) . . ?
N8 Si3 C30 114.07(19) . . ?
C30 Si3 H3A 107(2) . . ?
C30 Si3 H3B 109(2) . . ?
C014 O1 Y1 124.7(2) . . ?
C018 O1 Y1 129.7(2) . . ?
C018 O1 C014 105.6(3) . . ?
N5 N6 B1 122.1(3) . . ?
C12 N6 N5 109.7(3) . . ?
C12 N6 B1 128.2(3) . . ?
N6 N5 Y1 119.5(2) . . ?
C14 N5 Y1 131.7(3) . . ?
C14 N5 N6 106.2(3) . . ?
N3 N4 B1 120.9(3) . . ?
C7 N4 N3 109.7(3) . . ?
C7 N4 B1 129.2(3) . . ?
N1 N2 B1 122.3(3) . . ?
C2 N2 N1 110.2(3) . . ?
C2 N2 B1 127.3(3) . . ?
N4 N3 Y1 121.8(2) . . ?
C9 N3 Y1 131.4(3) . . ?
C9 N3 N4 106.6(3) . . ?
Si2 N7 Y1 99.24(14) . . ?
Si2 N7 Si1 124.59(18) . . ?
Si1 N7 Y1 136.16(17) . . ?
Si3 N8 Y1 129.70(18) . . ?
C22 N8 Y1 92.5(2) . . ?
C22 N8 Si3 129.5(3) . . ?
N2 N1 Y1 119.8(2) . . ?
C4 N1 Y1 133.7(3) . . ?
C4 N1 N2 106.3(3) . . ?
N6 C12 C13 107.6(3) . . ?
N6 C12 C11 122.9(4) . . ?
C13 C12 C11 129.5(4) . . ?
N4 C7 C6 122.7(4) . . ?
N4 C7 C8 107.8(3) . . ?
C8 C7 C6 129.4(4) . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Y1 C21 H21 115.8 . . ?
Si2 C21 Y1 81.76(13) . . ?
Si2 C21 H21 115.8 . . ?
C22 C21 Y1 78.6(2) . . ?
C22 C21 Si2 128.4(3) . . ?
C22 C21 H21 115.8 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
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 . . ?
C2 C3 H3 127.1 . . ?
C2 C3 C4 105.8(3) . . ?
C4 C3 H3 127.1 . . ?
N3 C9 C8 109.7(3) . . ?
N3 C9 C10 122.1(3) . . ?
C8 C9 C10 128.1(4) . . ?
C12 C13 H13 126.8 . . ?
C12 C13 C14 106.5(3) . . ?
C14 C13 H13 126.8 . . ?
N2 C2 C1 123.7(4) . . ?
N2 C2 C3 107.2(3) . . ?
C3 C2 C1 129.0(4) . . ?
C7 C8 C9 106.1(3) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
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 . . ?
N1 C4 C3 110.4(3) . . ?
N1 C4 C5 121.9(4) . . ?
C3 C4 C5 127.7(4) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 B1 N2 110.3(3) . . ?
N6 B1 H1 108.9 . . ?
N4 B1 N6 109.4(3) . . ?
N4 B1 N2 110.3(3) . . ?
N4 B1 H1 108.9 . . ?
N2 B1 H1 108.9 . . ?
C25 C24 C23 120.5(4) . . ?
C29 C24 C23 122.0(4) . . ?
C29 C24 C25 117.5(4) . . ?
N5 C14 C13 109.9(4) . . ?
N5 C14 C15 121.6(4) . . ?
C13 C14 C15 128.4(4) . . ?
N8 C22 Y1 57.84(19) . . ?
N8 C22 C21 119.9(3) . . ?
N8 C22 C23 120.3(4) . . ?
C21 C22 Y1 72.3(2) . . ?
C21 C22 C23 119.7(4) . . ?
C23 C22 Y1 144.8(3) . . ?
C24 C23 C22 112.5(3) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H00A C00Y H00B 108.9 . . ?
C018 C00Y H00A 110.8 . . ?
C018 C00Y H00B 110.8 . . ?
C018 C00Y C01H 104.7(4) . . ?
C01H C00Y H00A 110.8 . . ?
C01H C00Y H00B 110.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C31 C30 Si3 123.7(4) . . ?
C31 C30 C35 116.9(4) . . ?
C35 C30 Si3 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.3 . . ?
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 . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
O1 C014 H01A 110.4 . . ?
O1 C014 H01B 110.4 . . ?
O1 C014 C01H 106.6(4) . . ?
H01A C014 H01B 108.6 . . ?
C01H C014 H01A 110.4 . . ?
C01H C014 H01B 110.4 . . ?
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 . . ?
C24 C29 H29 119.3 . . ?
C24 C29 C28 121.4(5) . . ?
C28 C29 H29 119.3 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C018 C00Y 105.8(4) . . ?
O1 C018 H01C 110.6 . . ?
O1 C018 H01D 110.6 . . ?
C00Y C018 H01C 110.6 . . ?
C00Y C018 H01D 110.6 . . ?
H01C C018 H01D 108.7 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(5) . . ?
C32 C31 H31 119.3 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C35 H35 119.2 . . ?
C34 C35 C30 121.5(5) . . ?
C34 C35 H35 119.2 . . ?
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 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.9(5) . . ?
C32 C33 H33 120.1 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(6) . . ?
C33 C32 H32 120.2 . . ?
C00Y C01H H01E 110.6 . . ?
C00Y C01H H01F 110.6 . . ?
C014 C01H C00Y 105.9(4) . . ?
C014 C01H H01E 110.6 . . ?
C014 C01H H01F 110.6 . . ?
H01E C01H H01F 108.7 . . ?
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 Si2 3.0435(10) . ?
Y1 O1 2.449(3) . ?
Y1 N5 2.467(3) . ?
Y1 N3 2.474(3) . ?
Y1 N7 2.261(3) . ?
Y1 N8 2.340(3) . ?
Y1 N1 2.516(3) . ?
Y1 C21 2.683(4) . ?
Y1 C22 2.761(4) . ?
Si2 N7 1.707(3) . ?
Si2 C20 1.885(4) . ?
Si2 C21 1.872(4) . ?
Si2 C19 1.879(5) . ?
Si1 N7 1.713(3) . ?
Si1 C16 1.872(4) . ?
Si1 C18 1.883(5) . ?
Si1 C17 1.883(5) . ?
Si3 H3A 1.37(5) . ?
Si3 H3B 1.42(5) . ?
Si3 N8 1.704(4) . ?
Si3 C30 1.874(4) . ?
O1 C014 1.455(5) . ?
O1 C018 1.448(5) . ?
N6 N5 1.378(4) . ?
N6 C12 1.350(5) . ?
N6 B1 1.544(5) . ?
N5 C14 1.345(5) . ?
N4 N3 1.372(4) . ?
N4 C7 1.350(5) . ?
N4 B1 1.541(5) . ?
N2 N1 1.367(4) . ?
N2 C2 1.356(5) . ?
N2 B1 1.545(5) . ?
N3 C9 1.337(5) . ?
N8 C22 1.367(5) . ?
N1 C4 1.336(5) . ?
C12 C13 1.377(6) . ?
C12 C11 1.498(6) . ?
C7 C6 1.498(6) . ?
C7 C8 1.369(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.369(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.491(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.380(6) . ?
C3 C4 1.390(6) . ?
C9 C8 1.394(6) . ?
C9 C10 1.491(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 C5 1.488(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
B1 H1 1.0000 . ?
C24 C23 1.519(6) . ?
C24 C25 1.389(7) . ?
C24 C29 1.377(6) . ?
C14 C15 1.495(6) . ?
C22 C23 1.531(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Y C018 1.518(7) . ?
C00Y C01H 1.520(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(9) . ?
C26 C25 1.391(8) . ?
C30 C31 1.384(7) . ?
C30 C35 1.391(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 H25 0.9500 . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C014 C01H 1.479(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.389(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.389(7) . ?
C28 H28 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.372(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.358(10) . ?
C33 C32 1.373(10) . ?
C34 H34 0.9500 . ?
C32 H32 0.9500 . ?
C01H H01E 0.9900 . ?
C01H H01F 0.9900 . ?
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 Si2 N7 Si1 -178.8(3) . . . . ?
Y1 Si2 C21 C22 68.3(3) . . . . ?
Y1 O1 C014 C01H -148.2(4) . . . . ?
Y1 O1 C018 C00Y 148.9(3) . . . . ?
Y1 N5 C14 C13 -159.7(3) . . . . ?
Y1 N5 C14 C15 21.3(6) . . . . ?
Y1 N3 C9 C8 -175.3(3) . . . . ?
Y1 N3 C9 C10 6.9(6) . . . . ?
Y1 N8 C22 C21 -39.0(4) . . . . ?
Y1 N8 C22 C23 138.6(3) . . . . ?
Y1 N1 C4 C3 -174.1(3) . . . . ?
Y1 N1 C4 C5 6.7(6) . . . . ?
Y1 C21 C22 N8 34.0(3) . . . . ?
Y1 C21 C22 C23 -143.7(3) . . . . ?
Y1 C22 C23 C24 174.2(4) . . . . ?
Si2 C21 C22 Y1 -69.8(3) . . . . ?
Si2 C21 C22 N8 -35.7(5) . . . . ?
Si2 C21 C22 C23 146.6(3) . . . . ?
Si3 N8 C22 Y1 -149.8(4) . . . . ?
Si3 N8 C22 C21 171.1(3) . . . . ?
Si3 N8 C22 C23 -11.2(5) . . . . ?
Si3 C30 C31 C32 179.7(4) . . . . ?
Si3 C30 C35 C34 -177.8(4) . . . . ?
O1 C014 C01H C00Y -20.4(7) . . . . ?
N6 N5 C14 C13 1.7(4) . . . . ?
N6 N5 C14 C15 -177.3(4) . . . . ?
N6 C12 C13 C14 -0.6(5) . . . . ?
N5 N6 C12 C13 1.7(4) . . . . ?
N5 N6 C12 C11 -177.3(4) . . . . ?
N5 N6 B1 N4 73.4(4) . . . . ?
N5 N6 B1 N2 -48.2(4) . . . . ?
N4 N3 C9 C8 -0.1(4) . . . . ?
N4 N3 C9 C10 -177.9(4) . . . . ?
N4 C7 C8 C9 0.5(4) . . . . ?
N2 N1 C4 C3 0.8(4) . . . . ?
N2 N1 C4 C5 -178.4(4) . . . . ?
N3 N4 C7 C6 179.2(4) . . . . ?
N3 N4 C7 C8 -0.6(4) . . . . ?
N3 N4 B1 N6 -54.8(4) . . . . ?
N3 N4 B1 N2 66.8(4) . . . . ?
N3 C9 C8 C7 -0.2(5) . . . . ?
N7 Si2 C21 Y1 3.33(16) . . . . ?
N7 Si2 C21 C22 71.7(4) . . . . ?
N8 Si3 C30 C31 -22.0(5) . . . . ?
N8 Si3 C30 C35 157.9(3) . . . . ?
N8 C22 C23 C24 98.2(5) . . . . ?
N1 N2 C2 C1 179.8(4) . . . . ?
N1 N2 C2 C3 0.4(4) . . . . ?
N1 N2 B1 N6 65.4(4) . . . . ?
N1 N2 B1 N4 -55.6(4) . . . . ?
C12 N6 N5 Y1 162.0(2) . . . . ?
C12 N6 N5 C14 -2.1(4) . . . . ?
C12 N6 B1 N4 -108.5(4) . . . . ?
C12 N6 B1 N2 130.0(4) . . . . ?
C12 C13 C14 N5 -0.7(5) . . . . ?
C12 C13 C14 C15 178.3(4) . . . . ?
C7 N4 N3 Y1 176.1(2) . . . . ?
C7 N4 N3 C9 0.4(4) . . . . ?
C7 N4 B1 N6 119.5(4) . . . . ?
C7 N4 B1 N2 -119.0(4) . . . . ?
C20 Si2 N7 Y1 115.23(19) . . . . ?
C20 Si2 N7 Si1 -63.5(3) . . . . ?
C20 Si2 C21 Y1 -120.52(17) . . . . ?
C20 Si2 C21 C22 -52.2(4) . . . . ?
C21 Si2 N7 Y1 -3.96(19) . . . . ?
C21 Si2 N7 Si1 177.3(2) . . . . ?
C21 C22 C23 C24 -84.2(5) . . . . ?
C6 C7 C8 C9 -179.3(4) . . . . ?
C2 N2 N1 Y1 175.0(2) . . . . ?
C2 N2 N1 C4 -0.8(4) . . . . ?
C2 N2 B1 N6 -119.3(4) . . . . ?
C2 N2 B1 N4 119.7(4) . . . . ?
C2 C3 C4 N1 -0.6(5) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
C11 C12 C13 C14 178.3(4) . . . . ?
C4 C3 C2 N2 0.1(4) . . . . ?
C4 C3 C2 C1 -179.2(4) . . . . ?
C16 Si1 N7 Y1 -0.3(3) . . . . ?
C16 Si1 N7 Si2 177.9(2) . . . . ?
B1 N6 N5 Y1 -19.6(4) . . . . ?
B1 N6 N5 C14 176.3(3) . . . . ?
B1 N6 C12 C13 -176.6(4) . . . . ?
B1 N6 C12 C11 4.4(6) . . . . ?
B1 N4 N3 Y1 -8.6(4) . . . . ?
B1 N4 N3 C9 175.7(3) . . . . ?
B1 N4 C7 C6 4.5(6) . . . . ?
B1 N4 C7 C8 -175.3(3) . . . . ?
B1 N2 N1 Y1 -9.0(4) . . . . ?
B1 N2 N1 C4 175.3(3) . . . . ?
B1 N2 C2 C1 4.0(6) . . . . ?
B1 N2 C2 C3 -175.3(3) . . . . ?
C24 C29 C28 C27 -0.3(8) . . . . ?
C23 C24 C25 C26 178.6(5) . . . . ?
C23 C24 C29 C28 -178.9(4) . . . . ?
C19 Si2 N7 Y1 -121.14(19) . . . . ?
C19 Si2 N7 Si1 60.1(3) . . . . ?
C19 Si2 C21 Y1 126.24(18) . . . . ?
C19 Si2 C21 C22 -165.4(4) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C30 Si3 N8 Y1 146.7(2) . . . . ?
C30 Si3 N8 C22 -74.0(4) . . . . ?
C30 C31 C32 C33 -1.5(8) . . . . ?
C30 C35 C34 C33 -2.5(8) . . . . ?
C27 C26 C25 C24 1.0(10) . . . . ?
C10 C9 C8 C7 177.4(4) . . . . ?
C25 C24 C23 C22 69.1(6) . . . . ?
C25 C24 C29 C28 2.1(7) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C014 O1 C018 C00Y -32.8(5) . . . . ?
C29 C24 C23 C22 -109.9(5) . . . . ?
C29 C24 C25 C26 -2.4(8) . . . . ?
C18 Si1 N7 Y1 120.5(3) . . . . ?
C18 Si1 N7 Si2 -61.2(3) . . . . ?
C018 O1 C014 C01H 33.4(6) . . . . ?
C018 C00Y C01H C014 0.4(7) . . . . ?
C31 C30 C35 C34 2.2(7) . . . . ?
C35 C30 C31 C32 -0.2(7) . . . . ?
C17 Si1 N7 Y1 -120.9(3) . . . . ?
C17 Si1 N7 Si2 57.4(3) . . . . ?
C34 C33 C32 C31 1.2(9) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C01H C00Y C018 O1 19.7(6) . . . . ?
