#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:12:54 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709439.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_7709439
loop_
_publ_author_name
'Helmer, Joschua'
'Hepp, Alexander'
'Lips, Felicitas'
_publ_section_title
;
 A strongly twisted SiSi bond with resemblance to a buckled dimer
 in an unexpected isomer of hexasilabenzene.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3254
_journal_page_last               3262
_journal_paper_doi               10.1039/d2dt00259k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C61 H99 B N8 Si12'
_chemical_formula_weight         1292.37
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-19 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.314(2)
_cell_angle_beta                 90.139(2)
_cell_angle_gamma                112.369(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6312(4)
_cell_length_b                   15.4277(5)
_cell_length_c                   20.9348(6)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.41
_cell_volume                     3772.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53718
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.296
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         16799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0559
_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)+(0.0778P)²+5.9040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13472
_reflns_number_total             16799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00259k2.cif
_cod_data_source_block           jh210108_sq
_cod_depositor_comments
'Adding full bibliography for 7709435--7709439.cif.'
_cod_database_code               7709439
_shelx_shelxl_version_number     2016/6
_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.
;
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
Si1 Si 0.85000(6) 0.36137(5) 0.31255(3) 0.01423(15) Uani 1 1 d . . . . .
Si2 Si 0.86146(6) 0.50384(5) 0.26653(3) 0.01418(15) Uani 1 1 d . . . . .
Si3 Si 0.69982(6) 0.40047(5) 0.21109(3) 0.01396(15) Uani 1 1 d . . . . .
Si4 Si 0.78153(6) 0.28475(5) 0.21321(3) 0.01375(15) Uani 1 1 d . . . . .
Si5 Si 0.61751(6) 0.17241(5) 0.26593(3) 0.01462(15) Uani 1 1 d . . . . .
Si6 Si 0.64816(6) 0.32171(5) 0.31271(3) 0.01400(15) Uani 1 1 d . . . . .
Si7 Si 1.01505(7) 0.61133(5) 0.14849(4) 0.01999(16) Uani 1 1 d . . . . .
Si8 Si 0.56712(7) 0.36431(5) 0.07680(3) 0.01896(16) Uani 1 1 d . . . . .
Si9 Si 1.02493(6) 0.30879(5) 0.15516(3) 0.01701(15) Uani 1 1 d . . . . .
Si10 Si 0.60687(7) 0.04146(6) 0.38287(4) 0.02306(17) Uani 1 1 d . . . . .
Si11 Si 0.35301(7) 0.13095(6) 0.23365(4) 0.02265(17) Uani 1 1 d . . . . .
Si12 Si 0.58469(7) 0.34619(6) 0.45571(4) 0.02241(17) Uani 1 1 d . . . . .
B B 0.9641(3) 0.3434(2) 0.37616(15) 0.0215(6) Uani 1 1 d . . . . .
H0A H 0.938600 0.277049 0.387512 0.032 Uiso 1 1 calc R U . . .
H0B H 1.039997 0.363823 0.356554 0.032 Uiso 1 1 calc R U . . .
H0C H 0.968082 0.380798 0.414752 0.032 Uiso 1 1 calc R U . . .
N1 N 0.98021(19) 0.58946(15) 0.22909(10) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.8729(2) 0.59808(16) 0.39314(10) 0.0186(5) Uani 1 1 d . . . . .
N3 N 0.79998(19) 0.65449(15) 0.32014(10) 0.0164(4) Uani 1 1 d . . . . .
N4 N 0.6222(2) 0.42542(16) 0.14868(10) 0.0179(5) Uani 1 1 d . . . . .
N5 N 0.87469(19) 0.26874(15) 0.15660(10) 0.0163(4) Uani 1 1 d . . . . .
N6 N 0.65364(19) 0.08879(16) 0.30770(11) 0.0185(5) Uani 1 1 d . . . . .
N7 N 0.48104(19) 0.11081(16) 0.23268(11) 0.0187(5) Uani 1 1 d . . . . .
N8 N 0.56886(19) 0.34974(16) 0.37274(10) 0.0182(5) Uani 1 1 d . . . . .
C1 C 1.0612(2) 0.65247(19) 0.27325(12) 0.0186(5) Uani 1 1 d . . . . .
C2 C 1.1354(3) 0.6237(2) 0.30787(14) 0.0270(6) Uani 1 1 d . . . . .
H2 H 1.135769 0.562934 0.300872 0.032 Uiso 1 1 calc R U . . .
C3 C 1.2094(3) 0.6831(2) 0.35279(16) 0.0353(7) Uani 1 1 d . . . . .
H3 H 1.260236 0.662790 0.376095 0.042 Uiso 1 1 calc R U . . .
C4 C 1.2094(3) 0.7715(2) 0.36380(15) 0.0322(7) Uani 1 1 d . . . . .
H4 H 1.259227 0.811604 0.395025 0.039 Uiso 1 1 calc R U . . .
C5 C 1.1367(3) 0.8012(2) 0.32909(15) 0.0282(6) Uani 1 1 d . . . . .
H5 H 1.136359 0.861876 0.336408 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0640(2) 0.7426(2) 0.28353(13) 0.0223(6) Uani 1 1 d . . . . .
H6 H 1.015601 0.764209 0.259072 0.027 Uiso 1 1 calc R U . . .
C7 C 1.0028(3) 0.7229(2) 0.12276(15) 0.0324(7) Uani 1 1 d . . . . .
H7A H 0.927218 0.721823 0.134343 0.049 Uiso 1 1 calc R U . . .
H7B H 1.012567 0.729335 0.076377 0.049 Uiso 1 1 calc R U . . .
H7C H 1.062265 0.775997 0.144069 0.049 Uiso 1 1 calc R U . . .
C8 C 1.1657(3) 0.6237(2) 0.13564(15) 0.0291(7) Uani 1 1 d . . . . .
H8A H 1.215323 0.667344 0.167394 0.044 Uiso 1 1 calc R U . . .
H8B H 1.189823 0.647840 0.092655 0.044 Uiso 1 1 calc R U . . .
H8C H 1.171282 0.562370 0.140112 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9192(3) 0.5127(2) 0.09939(13) 0.0230(6) Uani 1 1 d . . . . .
H9A H 0.924110 0.454068 0.114068 0.035 Uiso 1 1 calc R U . . .
H9B H 0.942511 0.522851 0.054544 0.035 Uiso 1 1 calc R U . . .
H9C H 0.840262 0.508696 0.103517 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8411(2) 0.58689(18) 0.33111(12) 0.0165(5) Uani 1 1 d . . . . .
C11 C 0.8509(2) 0.67145(19) 0.42097(13) 0.0205(6) Uani 1 1 d . . . . .
C12 C 0.8042(2) 0.70639(19) 0.37465(12) 0.0187(5) Uani 1 1 d . . . . .
C13 C 0.9299(3) 0.5457(2) 0.42767(14) 0.0267(6) Uani 1 1 d . . . . .
H13A H 0.874548 0.499386 0.455301 0.040 Uiso 1 1 calc R U . . .
H13B H 0.992244 0.589092 0.453826 0.040 Uiso 1 1 calc R U . . .
H13C H 0.961164 0.513553 0.397015 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8774(3) 0.6996(2) 0.48874(14) 0.0312(7) Uani 1 1 d . . . . .
H14A H 0.852956 0.751306 0.498740 0.047 Uiso 1 1 calc R U . . .
H14B H 0.960037 0.720070 0.496027 0.047 Uiso 1 1 calc R U . . .
H14C H 0.836767 0.646190 0.516283 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7595(3) 0.7824(2) 0.37518(14) 0.0244(6) Uani 1 1 d . . . . .
H15A H 0.764554 0.807755 0.418598 0.037 Uiso 1 1 calc R U . . .
H15B H 0.679358 0.757239 0.361067 0.037 Uiso 1 1 calc R U . . .
H15C H 0.804926 0.832284 0.346239 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7609(3) 0.6740(2) 0.25868(13) 0.0217(6) Uani 1 1 d . . . . .
H16A H 0.778955 0.636869 0.225430 0.033 Uiso 1 1 calc R U . . .
H16B H 0.799326 0.740815 0.249151 0.033 Uiso 1 1 calc R U . . .
H16C H 0.677915 0.657423 0.259930 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6006(3) 0.5109(2) 0.15094(13) 0.0225(6) Uani 1 1 d . . . . .
C18 C 0.5070(3) 0.5144(2) 0.18393(15) 0.0290(7) Uani 1 1 d . . . . .
H18 H 0.459243 0.461659 0.207556 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4835(3) 0.5953(3) 0.18224(17) 0.0389(9) Uani 1 1 d . . . . .
H19 H 0.418512 0.597073 0.204092 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5535(4) 0.6734(3) 0.14917(17) 0.0434(10) Uani 1 1 d . . . . .
H20 H 0.537625 0.728807 0.148992 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6452(4) 0.6701(2) 0.11688(16) 0.0387(9) Uani 1 1 d . . . . .
H21 H 0.693439 0.723371 0.093933 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6687(3) 0.5894(2) 0.11729(13) 0.0275(7) Uani 1 1 d . . . . .
H22 H 0.732546 0.587785 0.094128 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5450(3) 0.2391(2) 0.08350(14) 0.0251(6) Uani 1 1 d . . . . .
H23A H 0.617921 0.233715 0.094012 0.038 Uiso 1 1 calc R U . . .
H23B H 0.516065 0.207139 0.042771 0.038 Uiso 1 1 calc R U . . .
H23C H 0.489382 0.210070 0.117264 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6613(3) 0.4137(2) 0.00688(13) 0.0253(6) Uani 1 1 d . . . . .
H24A H 0.677807 0.480944 0.003906 0.038 Uiso 1 1 calc R U . . .
H24B H 0.622574 0.382082 -0.032258 0.038 Uiso 1 1 calc R U . . .
H24C H 0.733127 0.403987 0.012190 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4279(3) 0.3750(2) 0.05818(14) 0.0273(6) Uani 1 1 d . . . . .
H25A H 0.377473 0.355720 0.095336 0.041 Uiso 1 1 calc R U . . .
H25B H 0.391625 0.334695 0.021583 0.041 Uiso 1 1 calc R U . . .
H25C H 0.441668 0.440299 0.047853 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8251(2) 0.20309(19) 0.10486(12) 0.0165(5) Uani 1 1 d . . . . .
C27 C 0.8084(2) 0.2344(2) 0.04504(13) 0.0227(6) Uani 1 1 d . . . . .
H27 H 0.827913 0.299473 0.038075 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7634(3) 0.1708(2) -0.00459(14) 0.0287(7) Uani 1 1 d . . . . .
H28 H 0.751091 0.192490 -0.045237 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7365(3) 0.0766(2) 0.00461(14) 0.0294(7) Uani 1 1 d . . . . .
H29 H 0.705503 0.033409 -0.029511 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7546(3) 0.0451(2) 0.06355(15) 0.0266(6) Uani 1 1 d . . . . .
H30 H 0.736825 -0.019800 0.069969 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7989(2) 0.1084(2) 0.11366(13) 0.0209(6) Uani 1 1 d . . . . .
H31 H 0.811240 0.086440 0.154203 0.025 Uiso 1 1 calc R U . . .
C32 C 1.0759(3) 0.2120(2) 0.16795(17) 0.0300(7) Uani 1 1 d . . . . .
H32A H 1.069701 0.195616 0.213327 0.045 Uiso 1 1 calc R U . . .
H32B H 1.155943 0.232210 0.154636 0.045 Uiso 1 1 calc R U . . .
H32C H 1.028826 0.157186 0.142649 0.045 Uiso 1 1 calc R U . . .
C33 C 1.0812(3) 0.3582(2) 0.07511(14) 0.0270(6) Uani 1 1 d . . . . .
H33A H 1.052702 0.308787 0.042538 0.040 Uiso 1 1 calc R U . . .
H33B H 1.165105 0.382812 0.075932 0.040 Uiso 1 1 calc R U . . .
H33C H 1.055384 0.408948 0.064941 0.040 Uiso 1 1 calc R U . . .
C34 C 1.0905(2) 0.3980(2) 0.21784(14) 0.0243(6) Uani 1 1 d . . . . .
H34A H 1.059191 0.447067 0.215103 0.036 Uiso 1 1 calc R U . . .
H34B H 1.173633 0.425885 0.211758 0.036 Uiso 1 1 calc R U . . .
H34C H 1.073611 0.368542 0.259930 0.036 Uiso 1 1 calc R U . . .
C35 C 0.7325(2) 0.05008(19) 0.28231(13) 0.0190(5) Uani 1 1 d . . . . .
C36 C 0.8475(2) 0.0898(2) 0.29791(15) 0.0252(6) Uani 1 1 d . . . . .
H36 H 0.876190 0.146738 0.321724 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9218(3) 0.0469(2) 0.27888(16) 0.0318(7) Uani 1 1 d . . . . .
H37 H 1.000244 0.073825 0.290925 0.038 Uiso 1 1 calc R U . . .
C38 C 0.8823(3) -0.0340(2) 0.24285(16) 0.0323(7) Uani 1 1 d . . . . .
H38 H 0.933290 -0.062482 0.229474 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7680(3) -0.0734(2) 0.22630(15) 0.0281(7) Uani 1 1 d . . . . .
H39 H 0.740560 -0.128743 0.200863 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6927(3) -0.0326(2) 0.24656(13) 0.0229(6) Uani 1 1 d . . . . .
H40 H 0.613694 -0.061334 0.235965 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5487(3) -0.0894(2) 0.38111(16) 0.0324(7) Uani 1 1 d . . . . .
H41A H 0.488900 -0.112416 0.348237 0.049 Uiso 1 1 calc R U . . .
H41B H 0.516079 -0.113395 0.422873 0.049 Uiso 1 1 calc R U . . .
H41C H 0.610458 -0.110960 0.371295 0.049 Uiso 1 1 calc R U . . .
C42 C 0.7284(3) 0.0777(3) 0.44085(15) 0.0350(7) Uani 1 1 d . . . . .
H42A H 0.775717 0.041053 0.432980 0.053 Uiso 1 1 calc R U . . .
H42B H 0.698407 0.066475 0.484464 0.053 Uiso 1 1 calc R U . . .
H42C H 0.774851 0.144471 0.435590 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4893(3) 0.0774(2) 0.40944(15) 0.0294(7) Uani 1 1 d . . . . .
H43A H 0.506935 0.142755 0.397449 0.044 Uiso 1 1 calc R U . . .
H43B H 0.481393 0.071416 0.455938 0.044 Uiso 1 1 calc R U . . .
H43C H 0.417401 0.037080 0.388950 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4622(2) 0.02021(19) 0.20539(13) 0.0203(5) Uani 1 1 d . . . . .
C45 C 0.5046(2) 0.0130(2) 0.14531(14) 0.0215(6) Uani 1 1 d . . . . .
H45 H 0.550751 0.067909 0.123176 0.026 Uiso 1 1 calc R U . . .
C46 C 0.4795(2) -0.0748(2) 0.11757(15) 0.0257(6) Uani 1 1 d . . . . .
H46 H 0.508674 -0.079485 0.076474 0.031 Uiso 1 1 calc R U . . .
C47 C 0.4128(3) -0.1548(2) 0.14898(16) 0.0282(7) Uani 1 1 d . . . . .
H47 H 0.394692 -0.214398 0.129358 0.034 Uiso 1 1 calc R U . . .
C48 C 0.3722(3) -0.1481(2) 0.20947(16) 0.0279(6) Uani 1 1 d . . . . .
H48 H 0.327055 -0.203250 0.231732 0.033 Uiso 1 1 calc R U . . .
C49 C 0.3974(2) -0.0607(2) 0.23747(15) 0.0244(6) Uani 1 1 d . . . . .
H49 H 0.369970 -0.056466 0.279103 0.029 Uiso 1 1 calc R U . . .
C50 C 0.2576(3) 0.0614(3) 0.1681(2) 0.0413(9) Uani 1 1 d . . . . .
H50A H 0.298660 0.076394 0.127429 0.062 Uiso 1 1 calc R U . . .
H50B H 0.189327 0.076903 0.165651 0.062 Uiso 1 1 calc R U . . .
H50C H 0.234698 -0.005608 0.176781 0.062 Uiso 1 1 calc R U . . .
C51 C 0.2705(3) 0.0929(2) 0.30950(19) 0.0370(8) Uani 1 1 d . . . . .
H51A H 0.244637 0.024717 0.313521 0.056 Uiso 1 1 calc R U . . .
H51B H 0.203873 0.110808 0.308725 0.056 Uiso 1 1 calc R U . . .
H51C H 0.319639 0.123312 0.345957 0.056 Uiso 1 1 calc R U . . .
C52 C 0.3783(2) 0.2557(2) 0.22064(14) 0.0223(6) Uani 1 1 d . . . . .
H52A H 0.443390 0.295186 0.246864 0.033 Uiso 1 1 calc R U . . .
H52B H 0.309854 0.267207 0.232717 0.033 Uiso 1 1 calc R U . . .
H52C H 0.395177 0.270953 0.175464 0.033 Uiso 1 1 calc R U . . .
C53 C 0.4896(2) 0.3945(2) 0.35835(12) 0.0197(5) Uani 1 1 d . . . . .
C54 C 0.3725(3) 0.3448(2) 0.36077(13) 0.0246(6) Uani 1 1 d . . . . .
H54 H 0.343642 0.279517 0.369229 0.029 Uiso 1 1 calc R U . . .
C55 C 0.2966(3) 0.3891(3) 0.35103(14) 0.0317(7) Uani 1 1 d . . . . .
H55 H 0.216428 0.354024 0.352453 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3377(3) 0.4837(3) 0.33930(15) 0.0347(8) Uani 1 1 d . . . . .
H56 H 0.285987 0.514102 0.332109 0.042 Uiso 1 1 calc R U . . .
C57 C 0.4539(3) 0.5343(2) 0.33802(16) 0.0335(7) Uani 1 1 d . . . . .
H57 H 0.482334 0.599905 0.330785 0.040 Uiso 1 1 calc R U . . .
C58 C 0.5298(3) 0.4899(2) 0.34723(14) 0.0260(6) Uani 1 1 d . . . . .
H58 H 0.609902 0.525263 0.345895 0.031 Uiso 1 1 calc R U . . .
C59 C 0.4456(3) 0.2805(2) 0.49565(15) 0.0330(7) Uani 1 1 d . . . . .
H59A H 0.394412 0.314367 0.490189 0.050 Uiso 1 1 calc R U . . .
H59B H 0.458851 0.274796 0.541296 0.050 Uiso 1 1 calc R U . . .
H59C H 0.410330 0.217903 0.476473 0.050 Uiso 1 1 calc R U . . .
C60 C 0.6374(3) 0.4667(2) 0.48948(15) 0.0343(7) Uani 1 1 d . . . . .
H60A H 0.701237 0.507810 0.463725 0.051 Uiso 1 1 calc R U . . .
H60B H 0.663374 0.465865 0.533527 0.051 Uiso 1 1 calc R U . . .
H60C H 0.575280 0.490084 0.489024 0.051 Uiso 1 1 calc R U . . .
C61 C 0.6862(3) 0.2896(2) 0.47545(14) 0.0301(7) Uani 1 1 d . . . . .
H61A H 0.675924 0.238363 0.445112 0.045 Uiso 1 1 calc R U . . .
H61B H 0.671444 0.264483 0.518874 0.045 Uiso 1 1 calc R U . . .
H61C H 0.764780 0.335862 0.472821 0.045 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 0.0033 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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B Si1 Si2 126.57(10) . . ?
B Si1 Si4 129.59(10) . . ?
Si2 Si1 Si4 89.12(3) . . ?
B Si1 Si6 134.25(10) . . ?
Si2 Si1 Si6 85.51(3) . . ?
Si4 Si1 Si6 74.11(3) . . ?
N1 Si2 C10 96.10(11) . . ?
N1 Si2 Si3 123.91(8) . . ?
C10 Si2 Si3 119.08(9) . . ?
N1 Si2 Si1 128.08(8) . . ?
C10 Si2 Si1 110.60(8) . . ?
Si3 Si2 Si1 80.83(3) . . ?
N4 Si3 Si2 128.62(9) . . ?
N4 Si3 Si4 128.08(8) . . ?
Si2 Si3 Si4 89.18(3) . . ?
N4 Si3 Si6 134.25(9) . . ?
Si2 Si3 Si6 84.77(3) . . ?
Si4 Si3 Si6 73.45(3) . . ?
N5 Si4 Si1 121.52(8) . . ?
N5 Si4 Si3 126.67(8) . . ?
Si1 Si4 Si3 79.95(3) . . ?
N5 Si4 Si5 130.67(8) . . ?
Si1 Si4 Si5 90.22(3) . . ?
Si3 Si4 Si5 92.86(3) . . ?
N6 Si5 N7 105.86(11) . . ?
N6 Si5 Si6 120.83(8) . . ?
N7 Si5 Si6 116.37(8) . . ?
N6 Si5 Si4 111.55(8) . . ?
N7 Si5 Si4 127.16(9) . . ?
Si6 Si5 Si4 73.44(3) . . ?
N8 Si6 Si1 126.40(8) . . ?
N8 Si6 Si5 128.81(9) . . ?
Si1 Si6 Si5 90.59(3) . . ?
N8 Si6 Si3 125.20(8) . . ?
Si1 Si6 Si3 78.98(3) . . ?
Si5 Si6 Si3 92.36(3) . . ?
N1 Si7 C9 109.60(12) . . ?
N1 Si7 C8 109.60(13) . . ?
C9 Si7 C8 109.10(14) . . ?
N1 Si7 C7 111.01(13) . . ?
C9 Si7 C7 109.88(15) . . ?
C8 Si7 C7 107.61(16) . . ?
N4 Si8 C23 111.12(12) . . ?
N4 Si8 C24 113.02(13) . . ?
C23 Si8 C24 108.10(14) . . ?
N4 Si8 C25 108.73(12) . . ?
C23 Si8 C25 109.66(14) . . ?
C24 Si8 C25 106.06(14) . . ?
N5 Si9 C34 111.39(12) . . ?
N5 Si9 C32 111.84(13) . . ?
C34 Si9 C32 107.50(15) . . ?
N5 Si9 C33 110.77(12) . . ?
C34 Si9 C33 109.69(14) . . ?
C32 Si9 C33 105.43(14) . . ?
N6 Si10 C43 109.14(13) . . ?
N6 Si10 C42 110.59(14) . . ?
C43 Si10 C42 112.17(15) . . ?
N6 Si10 C41 111.83(13) . . ?
C43 Si10 C41 107.22(15) . . ?
C42 Si10 C41 105.84(16) . . ?
N7 Si11 C52 112.05(12) . . ?
N7 Si11 C50 108.98(13) . . ?
C52 Si11 C50 107.74(15) . . ?
N7 Si11 C51 113.29(14) . . ?
C52 Si11 C51 108.17(14) . . ?
C50 Si11 C51 106.33(18) . . ?
N8 Si12 C61 110.16(12) . . ?
N8 Si12 C60 109.99(14) . . ?
C61 Si12 C60 109.89(16) . . ?
N8 Si12 C59 111.83(14) . . ?
C61 Si12 C59 108.69(15) . . ?
C60 Si12 C59 106.19(15) . . ?
C1 N1 Si7 115.05(17) . . ?
C1 N1 Si2 113.67(17) . . ?
Si7 N1 Si2 131.28(13) . . ?
C10 N2 C11 111.2(2) . . ?
C10 N2 C13 126.2(2) . . ?
C11 N2 C13 122.5(2) . . ?
C10 N3 C12 111.3(2) . . ?
C10 N3 C16 125.1(2) . . ?
C12 N3 C16 123.5(2) . . ?
C17 N4 Si3 119.51(17) . . ?
C17 N4 Si8 109.77(17) . . ?
Si3 N4 Si8 130.65(13) . . ?
C26 N5 Si4 117.83(17) . . ?
C26 N5 Si9 110.60(16) . . ?
Si4 N5 Si9 131.11(13) . . ?
C35 N6 Si10 109.66(17) . . ?
C35 N6 Si5 122.13(18) . . ?
Si10 N6 Si5 128.20(13) . . ?
C44 N7 Si11 110.68(17) . . ?
C44 N7 Si5 116.26(17) . . ?
Si11 N7 Si5 132.59(13) . . ?
C53 N8 Si12 109.26(16) . . ?
C53 N8 Si6 121.96(17) . . ?
Si12 N8 Si6 128.16(13) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 N1 120.7(2) . . ?
C6 C1 N1 120.7(2) . . ?
C1 C2 C3 120.5(3) . . ?
C4 C3 C2 120.5(3) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C5 C6 120.2(3) . . ?
C5 C6 C1 120.7(3) . . ?
N2 C10 N3 104.5(2) . . ?
N2 C10 Si2 130.02(19) . . ?
N3 C10 Si2 125.16(19) . . ?
C12 C11 N2 106.2(2) . . ?
C12 C11 C14 130.9(3) . . ?
N2 C11 C14 122.9(2) . . ?
C11 C12 N3 106.7(2) . . ?
C11 C12 C15 131.9(2) . . ?
N3 C12 C15 121.3(2) . . ?
C22 C17 C18 118.5(3) . . ?
C22 C17 N4 120.8(3) . . ?
C18 C17 N4 120.6(3) . . ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C18 120.9(3) . . ?
C21 C20 C19 119.5(3) . . ?
C20 C21 C22 120.3(4) . . ?
C21 C22 C17 121.1(3) . . ?
C31 C26 C27 119.1(2) . . ?
C31 C26 N5 120.1(2) . . ?
C27 C26 N5 120.7(2) . . ?
C28 C27 C26 120.1(3) . . ?
C29 C28 C27 120.5(3) . . ?
C28 C29 C30 119.7(3) . . ?
C29 C30 C31 120.0(3) . . ?
C26 C31 C30 120.5(3) . . ?
C36 C35 C40 118.8(3) . . ?
C36 C35 N6 120.4(2) . . ?
C40 C35 N6 120.6(3) . . ?
C35 C36 C37 120.4(3) . . ?
C38 C37 C36 120.5(3) . . ?
C37 C38 C39 119.5(3) . . ?
C38 C39 C40 120.5(3) . . ?
C39 C40 C35 120.3(3) . . ?
C49 C44 C45 119.1(3) . . ?
C49 C44 N7 120.4(2) . . ?
C45 C44 N7 120.4(3) . . ?
C44 C45 C46 119.9(3) . . ?
C47 C46 C45 120.6(3) . . ?
C46 C47 C48 119.7(3) . . ?
C47 C48 C49 119.9(3) . . ?
C44 C49 C48 120.7(3) . . ?
C58 C53 C54 118.6(3) . . ?
C58 C53 N8 120.2(3) . . ?
C54 C53 N8 120.9(3) . . ?
C53 C54 C55 120.9(3) . . ?
C56 C55 C54 119.9(3) . . ?
C55 C56 C57 119.8(3) . . ?
C56 C57 C58 120.3(3) . . ?
C53 C58 C57 120.4(3) . . ?
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 B 2.056(3) . ?
Si1 Si2 2.3584(10) . ?
Si1 Si4 2.3784(10) . ?
Si1 Si6 2.3848(10) . ?
Si2 N1 1.766(2) . ?
Si2 C10 1.941(3) . ?
Si2 Si3 2.3557(10) . ?
Si3 N4 1.761(2) . ?
Si3 Si4 2.3786(9) . ?
Si3 Si6 2.4207(10) . ?
Si4 N5 1.753(2) . ?
Si4 Si5 2.4111(10) . ?
Si5 N6 1.759(2) . ?
Si5 N7 1.760(2) . ?
Si5 Si6 2.3893(10) . ?
Si6 N8 1.760(2) . ?
Si7 N1 1.747(2) . ?
Si7 C9 1.847(3) . ?
Si7 C8 1.859(3) . ?
Si7 C7 1.867(3) . ?
Si8 N4 1.766(2) . ?
Si8 C23 1.850(3) . ?
Si8 C24 1.863(3) . ?
Si8 C25 1.868(3) . ?
Si9 N5 1.758(2) . ?
Si9 C34 1.847(3) . ?
Si9 C32 1.857(3) . ?
Si9 C33 1.872(3) . ?
Si10 N6 1.746(2) . ?
Si10 C43 1.858(3) . ?
Si10 C42 1.863(3) . ?
Si10 C41 1.867(3) . ?
Si11 N7 1.759(2) . ?
Si11 C52 1.849(3) . ?
Si11 C50 1.865(3) . ?
Si11 C51 1.872(3) . ?
Si12 N8 1.752(2) . ?
Si12 C61 1.852(3) . ?
Si12 C60 1.855(3) . ?
Si12 C59 1.864(3) . ?
N1 C1 1.440(3) . ?
N2 C10 1.349(3) . ?
N2 C11 1.390(3) . ?
N2 C13 1.464(3) . ?
N3 C10 1.351(3) . ?
N3 C12 1.380(3) . ?
N3 C16 1.451(3) . ?
N4 C17 1.445(3) . ?
N5 C26 1.447(3) . ?
N6 C35 1.444(3) . ?
N7 C44 1.440(3) . ?
N8 C53 1.449(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.382(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.387(4) . ?
C11 C12 1.350(4) . ?
C11 C14 1.481(4) . ?
C12 C15 1.482(4) . ?
C17 C22 1.386(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.383(6) . ?
C20 C21 1.360(6) . ?
C21 C22 1.385(4) . ?
C26 C31 1.383(4) . ?
C26 C27 1.389(4) . ?
C27 C28 1.389(4) . ?
C28 C29 1.375(5) . ?
C29 C30 1.379(5) . ?
C30 C31 1.392(4) . ?
C35 C36 1.382(4) . ?
C35 C40 1.393(4) . ?
C36 C37 1.396(4) . ?
C37 C38 1.374(5) . ?
C38 C39 1.378(5) . ?
C39 C40 1.391(4) . ?
C44 C49 1.384(4) . ?
C44 C45 1.389(4) . ?
C45 C46 1.391(4) . ?
C46 C47 1.372(5) . ?
C47 C48 1.386(4) . ?
C48 C49 1.387(4) . ?
C53 C58 1.383(4) . ?
C53 C54 1.384(4) . ?
C54 C55 1.387(4) . ?
C55 C56 1.374(5) . ?
C56 C57 1.376(5) . ?
C57 C58 1.387(4) . ?
