#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:57:18 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568749.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_1568749
loop_
_publ_author_name
'Sarcevic, Julijan'
'Heitkemper, Tobias'
'Ruth, Paul Niklas'
'Naß, Leonard'
'Kubis, Maximilian'
'Stalke, Dietmar'
'Sindlinger, Christian P.'
_publ_section_title
;
 A donor-supported silavinylidene and silylium ylides: boroles as a
 flexible platform for versatile Si(ii) chemistry.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              5148
_journal_page_last               5159
_journal_paper_doi               10.1039/d3sc00808h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '4(C66 H99 B N2 Si3), (O C4 H10)'
_chemical_formula_sum            'C67 H101.5 B N2 O0.25 Si3'
_chemical_formula_weight         1034.08
_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     direct
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-02-01 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.1790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8214(11)
_cell_length_b                   26.3082(18)
_cell_length_c                   17.7522(13)
_cell_measurement_reflns_used    6362
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.32
_cell_measurement_theta_min      2.21
_cell_volume                     6497.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX'
_diffrn_detector_type            CCD
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            157989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.548
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       block
_exptl_crystal_F_000             2266
_exptl_crystal_recrystallization_method 'from ether solutions'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         13292
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0503
_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)+(0.0401P)²+4.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9488
_reflns_number_total             13292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00808h2.cif
_cod_data_source_block           sad_a_CCDC5
_cod_depositor_comments
'Adding full bibliography for 1568738--1568749.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C67 H101.50 B N2 O0.25 Si3'
_cod_database_code               1568749
_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_min   0.967
_shelx_estimated_absorpt_t_max   0.967
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
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 0.24910(4) 0.43601(2) 0.32913(3) 0.01826(13) Uani 1 1 d . . . . .
N1 N 0.21434(12) 0.43716(6) 0.48140(10) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.28802(14) 0.37590(7) 0.30530(11) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.34107(14) 0.37353(7) 0.24859(11) 0.0162(4) Uani 1 1 d . . . . .
Si3 Si 0.21192(4) 0.25156(2) 0.19598(4) 0.02341(14) Uani 1 1 d . . . . .
C3 C 0.35632(14) 0.32528(7) 0.22811(12) 0.0176(4) Uani 1 1 d . . . . .
C4 C 0.31803(14) 0.28485(7) 0.27210(12) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.22514(16) 0.30156(8) 0.38591(13) 0.0240(5) Uani 1 1 d . . . . .
H5A H 0.171333 0.324103 0.382823 0.036 Uiso 1 1 calc R U . . .
H5B H 0.272335 0.302277 0.440472 0.036 Uiso 1 1 calc R U . . .
H5C H 0.201306 0.266792 0.372445 0.036 Uiso 1 1 calc R U . . .
C6 C 0.17779(14) 0.42340(7) 0.40284(12) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.14325(16) 0.43736(9) 0.51556(13) 0.0272(5) Uani 1 1 d . . . . .
H7 H 0.151400 0.445314 0.569716 0.033 Uiso 1 1 calc R U . . .
C8 C 0.06119(16) 0.42428(9) 0.45817(14) 0.0288(5) Uani 1 1 d . . . . .
H8 H 0.000067 0.420981 0.463922 0.035 Uiso 1 1 calc R U . . .
C9 C 0.52531(16) 0.27904(9) 0.38759(14) 0.0315(5) Uani 1 1 d . . . . .
H9A H 0.551449 0.291027 0.347038 0.047 Uiso 1 1 calc R U . . .
H9B H 0.573108 0.257711 0.426766 0.047 Uiso 1 1 calc R U . . .
H9C H 0.509724 0.308282 0.415044 0.047 Uiso 1 1 calc R U . . .
C10 C 0.38252(18) 0.20943(9) 0.42034(14) 0.0342(6) Uani 1 1 d . . . . .
H10A H 0.319353 0.193196 0.397824 0.051 Uiso 1 1 calc R U . . .
H10B H 0.380772 0.234936 0.460052 0.051 Uiso 1 1 calc R U . . .
H10C H 0.431056 0.183661 0.446253 0.051 Uiso 1 1 calc R U . . .
C11 C 0.44163(18) 0.18532(9) 0.28288(15) 0.0350(6) Uani 1 1 d . . . . .
H11A H 0.387879 0.161255 0.268610 0.052 Uiso 1 1 calc R U . . .
H11B H 0.500153 0.168399 0.317483 0.052 Uiso 1 1 calc R U . . .
H11C H 0.451298 0.197319 0.233957 0.052 Uiso 1 1 calc R U . . .
C12 C 0.11369(16) 0.29900(9) 0.15242(14) 0.0326(5) Uani 1 1 d . . . . .
H12A H 0.138834 0.327982 0.131123 0.049 Uiso 1 1 calc R U . . .
H12B H 0.089554 0.310786 0.194300 0.049 Uiso 1 1 calc R U . . .
H12C H 0.061221 0.283083 0.109015 0.049 Uiso 1 1 calc R U . . .
C13 C 0.16651(18) 0.19746(9) 0.24169(15) 0.0346(6) Uani 1 1 d . . . . .
H13A H 0.104745 0.185696 0.203884 0.052 Uiso 1 1 calc R U . . .
H13B H 0.157985 0.208900 0.291353 0.052 Uiso 1 1 calc R U . . .
H13C H 0.213044 0.169514 0.253749 0.052 Uiso 1 1 calc R U . . .
C14 C 0.23841(18) 0.22304(9) 0.10919(14) 0.0337(6) Uani 1 1 d . . . . .
H14A H 0.184097 0.201872 0.077671 0.050 Uiso 1 1 calc R U . . .
H14B H 0.296484 0.202074 0.129269 0.050 Uiso 1 1 calc R U . . .
H14C H 0.248508 0.250241 0.075231 0.050 Uiso 1 1 calc R U . . .
C15 C 0.39528(14) 0.31527(7) 0.16248(12) 0.0182(4) Uani 1 1 d . . . . .
C16 C 0.47851(15) 0.28740(8) 0.17188(13) 0.0234(5) Uani 1 1 d . . . . .
H16 H 0.511426 0.271889 0.222219 0.028 Uiso 1 1 calc R U . . .
C18 C 0.46467(15) 0.30440(8) 0.03588(12) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.488163 0.300595 -0.007283 0.028 Uiso 1 1 calc R U . . .
C19 C 0.38116(15) 0.33250(8) 0.02388(12) 0.0199(4) Uani 1 1 d . . . . .
C20 C 0.34787(14) 0.33705(8) 0.08797(12) 0.0191(4) Uani 1 1 d . . . . .
H20 H 0.290590 0.355754 0.080456 0.023 Uiso 1 1 calc R U . . .
C17 C 0.51490(15) 0.28161(8) 0.10975(12) 0.0244(5) Uani 1 1 d D U . . .
C21 C 0.60634(16) 0.25049(10) 0.12116(13) 0.0359(6) Uani 1 1 d D U . . .
C22 C 0.6700(6) 0.2819(5) 0.0808(6) 0.049(2) Uani 0.54(2) 1 d D U P A 1
H22A H 0.636462 0.283686 0.022649 0.074 Uiso 0.54(2) 1 calc R U P A 1
H22B H 0.732120 0.264959 0.091877 0.074 Uiso 0.54(2) 1 calc R U P A 1
H22C H 0.680460 0.316385 0.103068 0.074 Uiso 0.54(2) 1 calc R U P A 1
C23 C 0.5844(8) 0.2002(4) 0.0824(8) 0.056(2) Uani 0.54(2) 1 d D U P A 1
H23A H 0.549262 0.204566 0.024878 0.084 Uiso 0.54(2) 1 calc R U P A 1
H23B H 0.544895 0.180757 0.106506 0.084 Uiso 0.54(2) 1 calc R U P A 1
H23C H 0.644472 0.181857 0.090075 0.084 Uiso 0.54(2) 1 calc R U P A 1
C24 C 0.6685(12) 0.2462(8) 0.2095(6) 0.036(3) Uani 0.54(2) 1 d D U P A 1
H24A H 0.730843 0.231384 0.214068 0.054 Uiso 0.54(2) 1 calc R U P A 1
H24B H 0.636307 0.224346 0.237135 0.054 Uiso 0.54(2) 1 calc R U P A 1
H24C H 0.678253 0.280045 0.233961 0.054 Uiso 0.54(2) 1 calc R U P A 1
C22B C 0.6535(9) 0.2594(7) 0.0610(6) 0.057(3) Uani 0.46(2) 1 d D U P A 2
H22D H 0.610307 0.248856 0.007856 0.086 Uiso 0.46(2) 1 calc R U P A 2
H22E H 0.713193 0.239715 0.075468 0.086 Uiso 0.46(2) 1 calc R U P A 2
H22F H 0.668295 0.295691 0.059830 0.086 Uiso 0.46(2) 1 calc R U P A 2
C23B C 0.5723(8) 0.1919(3) 0.1111(9) 0.052(2) Uani 0.46(2) 1 d D U P A 2
H23D H 0.524637 0.186761 0.057470 0.078 Uiso 0.46(2) 1 calc R U P A 2
H23E H 0.543735 0.183478 0.151734 0.078 Uiso 0.46(2) 1 calc R U P A 2
H23F H 0.627975 0.169921 0.117986 0.078 Uiso 0.46(2) 1 calc R U P A 2
C24B C 0.6780(13) 0.2543(9) 0.2061(6) 0.032(3) Uani 0.46(2) 1 d D U P A 2
H24D H 0.732216 0.231441 0.212049 0.047 Uiso 0.46(2) 1 calc R U P A 2
H24E H 0.646570 0.244647 0.244294 0.047 Uiso 0.46(2) 1 calc R U P A 2
H24F H 0.701467 0.289349 0.216661 0.047 Uiso 0.46(2) 1 calc R U P A 2
C25 C 0.32481(16) 0.35840(8) -0.05583(12) 0.0233(5) Uani 1 1 d . . . . .
C26 C 0.22364(18) 0.33558(11) -0.08891(15) 0.0429(7) Uani 1 1 d . . . . .
H26A H 0.186994 0.352474 -0.139415 0.064 Uiso 1 1 calc R U . . .
H26B H 0.191037 0.340519 -0.049917 0.064 Uiso 1 1 calc R U . . .
H26C H 0.228172 0.299150 -0.098562 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3710(2) 0.35176(11) -0.11943(15) 0.0451(7) Uani 1 1 d . . . . .
H27A H 0.332230 0.369301 -0.168664 0.068 Uiso 1 1 calc R U . . .
H27B H 0.374566 0.315490 -0.130653 0.068 Uiso 1 1 calc R U . . .
H27C H 0.435895 0.366203 -0.100001 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3164(2) 0.41521(9) -0.04123(15) 0.0455(7) Uani 1 1 d . . . . .
H28A H 0.279175 0.431815 -0.091825 0.068 Uiso 1 1 calc R U . . .
H28B H 0.380817 0.430254 -0.020399 0.068 Uiso 1 1 calc R U . . .
H28C H 0.283963 0.419964 -0.002104 0.068 Uiso 1 1 calc R U . . .
C29 C 0.38052(14) 0.41855(7) 0.21910(11) 0.0165(4) Uani 1 1 d . . . . .
C30 C 0.47803(14) 0.41872(8) 0.22849(11) 0.0181(4) Uani 1 1 d . . . . .
H30 H 0.516826 0.390785 0.254685 0.022 Uiso 1 1 calc R U . . .
C31 C 0.51992(15) 0.45802(8) 0.20106(12) 0.0200(4) Uani 1 1 d . . . . .
C32 C 0.46231(16) 0.49984(8) 0.16571(12) 0.0229(5) Uani 1 1 d . . . . .
H32 H 0.490279 0.527483 0.147222 0.027 Uiso 1 1 calc R U . . .
C33 C 0.36580(16) 0.50211(8) 0.15690(12) 0.0218(5) Uani 1 1 d . . . . .
C34 C 0.32540(15) 0.46030(8) 0.18281(11) 0.0187(4) Uani 1 1 d . . . . .
H34 H 0.258771 0.460590 0.175324 0.022 Uiso 1 1 calc R U . . .
C35 C 0.62501(16) 0.45689(9) 0.20608(13) 0.0259(5) Uani 1 1 d . . . . .
C36 C 0.67822(16) 0.41031(10) 0.25131(15) 0.0333(6) Uani 1 1 d . . . . .
H36A H 0.647751 0.379409 0.223041 0.050 Uiso 1 1 calc R U . . .
H36B H 0.675632 0.410142 0.305736 0.050 Uiso 1 1 calc R U . . .
H36C H 0.745414 0.411488 0.254193 0.050 Uiso 1 1 calc R U . . .
C37 C 0.62797(18) 0.45525(10) 0.12078(14) 0.0365(6) Uani 1 1 d . . . . .
H37A H 0.596178 0.424254 0.093835 0.055 Uiso 1 1 calc R U . . .
H37B H 0.694994 0.455393 0.123081 0.055 Uiso 1 1 calc R U . . .
H37C H 0.594652 0.485054 0.090821 0.055 Uiso 1 1 calc R U . . .
C38 C 0.67732(18) 0.50446(10) 0.24985(17) 0.0408(6) Uani 1 1 d . . . . .
H38A H 0.744235 0.503843 0.251880 0.061 Uiso 1 1 calc R U . . .
H38B H 0.675774 0.505001 0.304589 0.061 Uiso 1 1 calc R U . . .
H38C H 0.645371 0.534902 0.221030 0.061 Uiso 1 1 calc R U . . .
C39 C 0.30274(17) 0.54818(8) 0.11997(13) 0.0267(5) Uani 1 1 d . . . . .
C40 C 0.2253(2) 0.53248(10) 0.04165(15) 0.0515(8) Uani 1 1 d . . . . .
H40A H 0.183554 0.561620 0.018939 0.077 Uiso 1 1 calc R U . . .
H40B H 0.186847 0.504820 0.052052 0.077 Uiso 1 1 calc R U . . .
H40C H 0.255550 0.520907 0.003577 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3601(2) 0.59233(10) 0.10210(19) 0.0488(8) Uani 1 1 d . . . . .
H41A H 0.389682 0.581212 0.063314 0.073 Uiso 1 1 calc R U . . .
H41B H 0.410366 0.602994 0.151866 0.073 Uiso 1 1 calc R U . . .
H41C H 0.316808 0.620945 0.079715 0.073 Uiso 1 1 calc R U . . .
C42 C 0.25562(17) 0.56715(8) 0.17878(14) 0.0275(5) Uani 1 1 d . . . . .
H42A H 0.213080 0.595786 0.154902 0.041 Uiso 1 1 calc R U . . .
H42B H 0.305442 0.578236 0.228529 0.041 Uiso 1 1 calc R U . . .
H42C H 0.218074 0.539602 0.190675 0.041 Uiso 1 1 calc R U . . .
C43 C 0.30950(15) 0.45797(8) 0.52165(12) 0.0214(5) Uani 1 1 d . . . . .
C44 C 0.32282(17) 0.51035(9) 0.51345(13) 0.0264(5) Uani 1 1 d . . . . .
C45 C 0.41320(18) 0.53020(9) 0.55648(14) 0.0326(6) Uani 1 1 d . . . . .
H45 H 0.425252 0.565315 0.551795 0.039 Uiso 1 1 calc R U . . .
C46 C 0.48524(18) 0.49992(10) 0.60557(14) 0.0350(6) Uani 1 1 d . . . . .
H46 H 0.546008 0.514333 0.634870 0.042 Uiso 1 1 calc R U . . .
C47 C 0.46965(17) 0.44878(10) 0.61243(13) 0.0314(5) Uani 1 1 d . . . . .
H47 H 0.520289 0.428352 0.646301 0.038 Uiso 1 1 calc R U . . .
C48 C 0.38125(16) 0.42633(9) 0.57078(12) 0.0249(5) Uani 1 1 d . . . . .
C49 C 0.24356(18) 0.54499(9) 0.46193(14) 0.0302(5) Uani 1 1 d . . . . .
H49 H 0.188861 0.522933 0.429812 0.036 Uiso 1 1 calc R U . . .
C50 C 0.2063(2) 0.58012(10) 0.51327(16) 0.0423(6) Uani 1 1 d . . . . .
H50A H 0.152332 0.600224 0.478397 0.063 Uiso 1 1 calc R U . . .
H50B H 0.257913 0.602957 0.544365 0.063 Uiso 1 1 calc R U . . .
H50C H 0.184598 0.559687 0.549965 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2756(2) 0.57618(9) 0.40271(16) 0.0413(6) Uani 1 1 d . . . . .
H51A H 0.299976 0.553275 0.370613 0.062 Uiso 1 1 calc R U . . .
H51B H 0.326545 0.599804 0.432473 0.062 Uiso 1 1 calc R U . . .
H51C H 0.220764 0.595401 0.367188 0.062 Uiso 1 1 calc R U . . .
C52 C 0.36687(17) 0.37004(9) 0.57997(13) 0.0286(5) Uani 1 1 d . . . . .
H52 H 0.300291 0.361080 0.544231 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3758(2) 0.35682(10) 0.66620(14) 0.0412(6) Uani 1 1 d . . . . .
H53A H 0.326585 0.375197 0.680598 0.062 Uiso 1 1 calc R U . . .
H53B H 0.439701 0.366644 0.702770 0.062 Uiso 1 1 calc R U . . .
H53C H 0.366938 0.320156 0.670464 0.062 Uiso 1 1 calc R U . . .
C54 C 0.43765(18) 0.33931(10) 0.55234(16) 0.0414(6) Uani 1 1 d . . . . .
H54A H 0.425400 0.345926 0.495343 0.062 Uiso 1 1 calc R U . . .
H54B H 0.429209 0.302994 0.560235 0.062 Uiso 1 1 calc R U . . .
H54C H 0.503583 0.349378 0.583790 0.062 Uiso 1 1 calc R U . . .
C55 C 0.00892(14) 0.40780(8) 0.30997(13) 0.0224(5) Uani 1 1 d . . . . .
C56 C -0.03702(14) 0.36064(8) 0.29249(13) 0.0216(5) Uani 1 1 d . . . . .
C57 C -0.10341(15) 0.35375(9) 0.21507(13) 0.0261(5) Uani 1 1 d . . . . .
H57 H -0.135057 0.321944 0.200749 0.031 Uiso 1 1 calc R U . . .
C58 C -0.12353(16) 0.39217(10) 0.15954(15) 0.0347(6) Uani 1 1 d . . . . .
H58 H -0.166607 0.386254 0.106546 0.042 Uiso 1 1 calc R U . . .
C59 C -0.08173(17) 0.43929(10) 0.18003(16) 0.0414(7) Uani 1 1 d . . . . .
H59 H -0.098581 0.465832 0.141381 0.050 Uiso 1 1 calc R U . . .
C60 C -0.01535(16) 0.44892(9) 0.25607(15) 0.0332(6) Uani 1 1 d . . . . .
C61 C -0.02447(15) 0.31850(8) 0.35331(13) 0.0229(5) Uani 1 1 d . . . . .
H61 H 0.035852 0.325153 0.399683 0.027 Uiso 1 1 calc R U . . .
C62 C -0.01613(17) 0.26604(8) 0.31885(14) 0.0288(5) Uani 1 1 d . . . . .
H62A H -0.079334 0.255386 0.282087 0.043 Uiso 1 1 calc R U . . .
H62B H 0.007124 0.241401 0.362725 0.043 Uiso 1 1 calc R U . . .
H62C H 0.029175 0.267777 0.289702 0.043 Uiso 1 1 calc R U . . .
C63 C -0.10950(16) 0.31867(9) 0.38442(14) 0.0296(5) Uani 1 1 d . . . . .
H63A H -0.169621 0.313445 0.339393 0.044 Uiso 1 1 calc R U . . .
H63B H -0.111878 0.351414 0.409995 0.044 Uiso 1 1 calc R U . . .
H63C H -0.101089 0.291271 0.423649 0.044 Uiso 1 1 calc R U . . .
C64 C 0.02382(18) 0.50206(9) 0.27931(19) 0.0464(7) Uani 1 1 d . . . . .
H64 H 0.093134 0.498664 0.313336 0.056 Uiso 1 1 calc R U . . .
C65 C -0.0276(2) 0.52825(11) 0.3304(2) 0.0612(9) Uani 1 1 d . . . . .
H65A H -0.095449 0.533261 0.298102 0.092 Uiso 1 1 calc R U . . .
H65B H 0.002545 0.561276 0.348813 0.092 Uiso 1 1 calc R U . . .
H65C H -0.022629 0.506930 0.376933 0.092 Uiso 1 1 calc R U . . .
C66 C 0.0188(2) 0.53555(12) 0.2080(2) 0.0725(11) Uani 1 1 d . . . . .
H66A H 0.048877 0.517885 0.174159 0.109 Uiso 1 1 calc R U . . .
H66B H 0.052894 0.567505 0.227368 0.109 Uiso 1 1 calc R U . . .
H66C H -0.048573 0.542799 0.176614 0.109 Uiso 1 1 calc R U . . .
B1 B 0.27421(16) 0.32013(9) 0.32463(14) 0.0186(5) Uani 1 1 d . . . . .
Si2 Si 0.41386(4) 0.24102(2) 0.33781(4) 0.02366(14) Uani 1 1 d . . . . .
N2 N 0.08189(12) 0.41638(6) 0.38827(10) 0.0208(4) Uani 1 1 d . . . . .
C1A C -0.0563(6) 0.5893(3) -0.0384(5) 0.0135(14) Uani 0.25 1 d D U P B -1
H1AA H -0.007189 0.597521 -0.061849 0.020 Uiso 0.25 1 calc R U P B -1
H1AB H -0.070168 0.619480 -0.011929 0.020 Uiso 0.25 1 calc R U P B -1
H1AC H -0.115150 0.578161 -0.080873 0.020 Uiso 0.25 1 calc R U P B -1
C2A C -0.0212(5) 0.5484(3) 0.0207(4) 0.0148(13) Uani 0.25 1 d D U P B -1
H2AA H 0.038225 0.559571 0.063611 0.018 Uiso 0.25 1 calc R U P B -1
H2AB H -0.070036 0.540721 0.045567 0.018 Uiso 0.25 1 calc R U P B -1
O3A O -0.0018(6) 0.5038(3) -0.0164(3) 0.0112(12) Uani 0.25 1 d D U P B -1
C4A C 0.0239(6) 0.4617(3) 0.0357(5) 0.0171(14) Uani 0.25 1 d D U P B -1
H4AA H -0.029699 0.452958 0.054621 0.021 Uiso 0.25 1 calc R U P B -1
H4AB H 0.080839 0.470183 0.083024 0.021 Uiso 0.25 1 calc R U P B -1
C5A C 0.0459(6) 0.4176(3) -0.0075(6) 0.0210(16) Uani 0.25 1 d D U P B -1
H5AA H -0.009889 0.410071 -0.055331 0.032 Uiso 0.25 1 calc R U P B -1
H5AB H 0.060978 0.387848 0.027991 0.032 Uiso 0.25 1 calc R U P B -1
H5AC H 0.101276 0.425718 -0.023487 0.032 Uiso 0.25 1 calc R U P B -1
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'
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'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 '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
C1 Si1 C6 107.42(9) . . ?
C6 N1 C7 110.86(17) . . ?
C6 N1 C43 125.55(16) . . ?
C7 N1 C43 122.69(17) . . ?
C2 C1 B1 104.79(17) . . ?
C2 C1 Si1 119.40(14) . . ?
B1 C1 Si1 135.62(15) . . ?
C3 C2 C1 113.46(17) . . ?
C3 C2 C29 121.67(17) . . ?
C1 C2 C29 124.77(17) . . ?
C12 Si3 C14 106.34(11) . . ?
C12 Si3 C13 109.94(11) . . ?
C14 Si3 C13 105.10(11) . . ?
C12 Si3 C4 108.79(10) . . ?
C14 Si3 C4 114.41(10) . . ?
C13 Si3 C4 112.04(10) . . ?
C2 C3 C15 121.22(18) . . ?
C2 C3 C4 112.63(17) . . ?
C15 C3 C4 125.74(17) . . ?
C3 C4 B1 100.91(16) . . ?
C3 C4 Si2 113.90(14) . . ?
B1 C4 Si2 111.32(14) . . ?
C3 C4 Si3 108.53(13) . . ?
B1 C4 Si3 106.19(13) . . ?
Si2 C4 Si3 114.84(10) . . ?
N1 C6 N2 104.51(16) . . ?
N1 C6 Si1 121.37(14) . . ?
N2 C6 Si1 131.09(15) . . ?
C8 C7 N1 107.18(19) . . ?
C7 C8 N2 107.21(19) . . ?
C20 C15 C16 117.82(18) . . ?
C20 C15 C3 117.77(17) . . ?
C16 C15 C3 124.35(18) . . ?
C17 C16 C15 122.1(2) . . ?
C19 C18 C17 121.85(19) . . ?
C20 C19 C18 117.84(19) . . ?
C20 C19 C25 118.84(18) . . ?
C18 C19 C25 123.32(18) . . ?
C15 C20 C19 122.47(19) . . ?
C16 C17 C18 117.95(19) . . ?
C16 C17 C21 121.26(19) . . ?
C18 C17 C21 120.78(19) . . ?
C22B C21 C24B 111.2(9) . . ?
C23 C21 C24 111.8(8) . . ?
C23 C21 C17 112.0(5) . . ?
C22B C21 C17 115.7(5) . . ?
C24B C21 C17 112.3(9) . . ?
C24 C21 C17 111.6(8) . . ?
C23 C21 C22 108.9(4) . . ?
C24 C21 C22 105.0(7) . . ?
C17 C21 C22 107.2(4) . . ?
C22B C21 C23B 106.2(5) . . ?
C24B C21 C23B 105.0(9) . . ?
C17 C21 C23B 105.5(5) . . ?
C27 C25 C28 108.8(2) . . ?
C27 C25 C26 107.6(2) . . ?
C28 C25 C26 108.8(2) . . ?
C27 C25 C19 113.17(18) . . ?
C28 C25 C19 109.16(18) . . ?
C26 C25 C19 109.23(18) . . ?
C34 C29 C30 118.17(18) . . ?
C34 C29 C2 123.48(18) . . ?
C30 C29 C2 118.35(17) . . ?
C31 C30 C29 122.27(19) . . ?
C30 C31 C32 117.89(19) . . ?
C30 C31 C35 122.59(19) . . ?
C32 C31 C35 119.50(18) . . ?
C33 C32 C31 122.03(19) . . ?
C32 C33 C34 118.01(19) . . ?
C32 C33 C39 122.40(19) . . ?
C34 C33 C39 119.58(19) . . ?
C29 C34 C33 121.54(19) . . ?
C36 C35 C31 112.16(18) . . ?
C36 C35 C37 108.16(19) . . ?
C31 C35 C37 108.61(18) . . ?
C36 C35 C38 108.0(2) . . ?
C31 C35 C38 109.89(18) . . ?
C37 C35 C38 109.99(19) . . ?
C40 C39 C42 109.5(2) . . ?
C40 C39 C33 109.42(18) . . ?
C42 C39 C33 108.75(17) . . ?
C40 C39 C41 108.2(2) . . ?
C42 C39 C41 108.09(19) . . ?
C33 C39 C41 112.8(2) . . ?
C48 C43 C44 123.1(2) . . ?
C48 C43 N1 119.01(18) . . ?
C44 C43 N1 117.78(19) . . ?
C45 C44 C43 116.9(2) . . ?
C45 C44 C49 120.2(2) . . ?
C43 C44 C49 122.9(2) . . ?
C46 C45 C44 121.3(2) . . ?
C45 C46 C47 120.3(2) . . ?
C46 C47 C48 121.5(2) . . ?
C47 C48 C43 116.9(2) . . ?
C47 C48 C52 119.9(2) . . ?
C43 C48 C52 123.12(19) . . ?
C44 C49 C50 111.55(19) . . ?
C44 C49 C51 112.1(2) . . ?
C50 C49 C51 110.3(2) . . ?
C48 C52 C53 111.31(19) . . ?
C48 C52 C54 110.1(2) . . ?
C53 C52 C54 111.6(2) . . ?
C56 C55 C60 122.8(2) . . ?
C56 C55 N2 119.64(18) . . ?
C60 C55 N2 117.54(19) . . ?
C55 C56 C57 117.2(2) . . ?
C55 C56 C61 124.14(19) . . ?
C57 C56 C61 118.53(19) . . ?
C58 C57 C56 121.0(2) . . ?
C57 C58 C59 120.5(2) . . ?
C58 C59 C60 121.5(2) . . ?
C59 C60 C55 116.7(2) . . ?
C59 C60 C64 120.5(2) . . ?
C55 C60 C64 122.7(2) . . ?
C56 C61 C62 112.46(18) . . ?
C56 C61 C63 109.82(18) . . ?
C62 C61 C63 109.55(18) . . ?
C60 C64 C66 113.8(3) . . ?
C60 C64 C65 110.7(2) . . ?
C66 C64 C65 109.9(2) . . ?
C1 B1 C5 125.27(19) . . ?
C1 B1 C4 108.12(17) . . ?
C5 B1 C4 126.62(19) . . ?
C9 Si2 C10 106.49(11) . . ?
C9 Si2 C11 110.21(11) . . ?
C10 Si2 C11 102.53(11) . . ?
C9 Si2 C4 108.58(10) . . ?
C10 Si2 C4 114.63(10) . . ?
C11 Si2 C4 114.05(10) . . ?
C6 N2 C8 110.22(17) . . ?
C6 N2 C55 125.72(17) . . ?
C8 N2 C55 123.70(17) . . ?
O3A C2A C1A 110.6(6) . . ?
C4A O3A C2A 113.3(5) . . ?
O3A C4A C5A 109.4(6) . . ?
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 C1 1.784(2) . ?
Si1 C6 1.973(2) . ?
N1 C6 1.359(2) . ?
N1 C7 1.385(3) . ?
N1 C43 1.451(3) . ?
C1 C2 1.477(3) . ?
C1 B1 1.537(3) . ?
C2 C3 1.361(3) . ?
C2 C29 1.493(3) . ?
Si3 C12 1.870(2) . ?
Si3 C14 1.873(2) . ?
Si3 C13 1.875(2) . ?
Si3 C4 1.898(2) . ?
C3 C15 1.491(3) . ?
C3 C4 1.539(3) . ?
C4 B1 1.603(3) . ?
C4 Si2 1.888(2) . ?
C5 B1 1.580(3) . ?
C6 N2 1.367(3) . ?
C7 C8 1.334(3) . ?
C8 N2 1.393(3) . ?
C9 Si2 1.872(2) . ?
C10 Si2 1.877(2) . ?
C11 Si2 1.883(2) . ?
C15 C20 1.389(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.393(3) . ?
C18 C19 1.394(3) . ?
C18 C17 1.400(3) . ?
C19 C20 1.393(3) . ?
C19 C25 1.533(3) . ?
C17 C21 1.536(3) . ?
C21 C23 1.475(7) . ?
C21 C22B 1.484(8) . ?
C21 C24B 1.518(9) . ?
C21 C24 1.524(8) . ?
C21 C22 1.598(7) . ?
C21 C23B 1.612(8) . ?
C25 C27 1.518(3) . ?
C25 C28 1.529(3) . ?
C25 C26 1.532(3) . ?
C29 C34 1.388(3) . ?
C29 C30 1.397(3) . ?
C30 C31 1.379(3) . ?
C31 C32 1.401(3) . ?
C31 C35 1.529(3) . ?
C32 C33 1.386(3) . ?
C33 C34 1.403(3) . ?
C33 C39 1.533(3) . ?
C35 C36 1.527(3) . ?
C35 C37 1.531(3) . ?
C35 C38 1.535(3) . ?
C39 C40 1.523(3) . ?
C39 C42 1.526(3) . ?
C39 C41 1.536(3) . ?
C43 C48 1.394(3) . ?
C43 C44 1.407(3) . ?
C44 C45 1.394(3) . ?
C44 C49 1.519(3) . ?
C45 C46 1.376(4) . ?
C46 C47 1.377(3) . ?
C47 C48 1.394(3) . ?
C48 C52 1.513(3) . ?
C49 C50 1.529(3) . ?
C49 C51 1.532(3) . ?
C52 C53 1.530(3) . ?
C52 C54 1.533(3) . ?
C55 C56 1.398(3) . ?
C55 C60 1.406(3) . ?
C55 N2 1.454(3) . ?
C56 C57 1.399(3) . ?
C56 C61 1.514(3) . ?
C57 C58 1.371(3) . ?
C58 C59 1.378(4) . ?
C59 C60 1.392(4) . ?
C60 C64 1.515(3) . ?
C61 C62 1.532(3) . ?
C61 C63 1.541(3) . ?
C64 C66 1.523(4) . ?
C64 C65 1.534(4) . ?
C1A C2A 1.467(10) . ?
C2A O3A 1.423(9) . ?
O3A C4A 1.408(9) . ?
C4A C5A 1.488(10) . ?
