#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:36:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133027.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_7133027
loop_
_publ_author_name
'Chen, Wenhao'
'Hu, Haisheng'
'Feng, Jie'
'Zhu, Lei'
'Wu, Di'
_publ_section_title
;
 Synthetic, structural and reactivity studies of a boryl-ethynyl Silylene.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5828
_journal_page_last               5831
_journal_paper_doi               10.1039/d4cc00922c
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C69 H75 B N4 O2 Si'
_chemical_formula_sum            'C69 H75 B N4 O2 Si'
_chemical_formula_weight         1031.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7650(3)
_cell_length_b                   23.8074(5)
_cell_length_c                   23.7692(6)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.22
_cell_volume                     6597.3(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37753
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.222
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8942.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 4663 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         14300
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0659P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                11784
_reflns_number_total             14300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00922c2.cif
_cod_data_source_block           mo_220728_fj0726_t_0m
_cod_depositor_comments
'Adding full bibliography for 7133025--7133030.cif.'
_cod_database_code               7133027
_shelx_shelxl_version_number     2019/2
_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   0.986
_shelx_estimated_absorpt_t_min   0.972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C46(H46), C47(H47), C48(H48),
  C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
 C61(H61), C62(H62), C66(H66), C67(H67), C68(H68), C69(H69)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 352 electrons were 
found in a volume of 1108Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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 0.44212(6) 0.64268(3) 0.53299(3) 0.03414(16) Uani 1 1 d . . . . .
O1 O 0.48064(17) 0.70845(8) 0.55646(8) 0.0423(5) Uani 1 1 d . . . . .
O2 O 0.30550(16) 0.65520(7) 0.54247(7) 0.0364(4) Uani 1 1 d . . . . .
N1 N 0.67375(18) 0.62467(9) 0.34837(8) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.55413(19) 0.69568(9) 0.31652(9) 0.0345(5) Uani 1 1 d . . . . .
N3 N 0.55179(19) 0.60230(9) 0.57728(9) 0.0370(5) Uani 1 1 d . . . . .
N4 N 0.40500(18) 0.56261(9) 0.53059(9) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.5261(2) 0.65242(10) 0.41747(11) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.4866(2) 0.64730(10) 0.46154(11) 0.0370(6) Uani 1 1 d . . . . .
C3 C 0.6999(2) 0.64261(11) 0.29552(10) 0.0362(6) Uani 1 1 d . . . . .
H3 H 0.758128 0.627280 0.276057 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6296(2) 0.68482(11) 0.27677(11) 0.0377(6) Uani 1 1 d . . . . .
H4 H 0.630646 0.704374 0.242005 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7468(2) 0.58571(11) 0.38246(11) 0.0379(6) Uani 1 1 d . . . . .
C6 C 0.8498(3) 0.60572(13) 0.41235(13) 0.0472(7) Uani 1 1 d . . . . .
C7 C 0.9192(3) 0.56750(17) 0.44523(17) 0.0682(10) Uani 1 1 d . . . . .
H7 H 0.989456 0.579842 0.465984 0.082 Uiso 1 1 calc R U . . .
C8 C 0.8878(3) 0.51257(18) 0.4480(2) 0.0815(13) Uani 1 1 d . . . . .
H8 H 0.936320 0.487311 0.471074 0.098 Uiso 1 1 calc R U . . .
C9 C 0.7866(3) 0.49282(15) 0.41800(18) 0.0665(10) Uani 1 1 d . . . . .
H9 H 0.766876 0.454266 0.420189 0.080 Uiso 1 1 calc R U . . .
C10 C 0.7139(3) 0.52938(12) 0.38462(12) 0.0444(7) Uani 1 1 d . . . . .
C11 C 0.8849(3) 0.66697(14) 0.41023(14) 0.0525(8) Uani 1 1 d . . . . .
H11 H 0.838355 0.684156 0.376271 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8568(4) 0.69881(18) 0.46240(19) 0.0765(11) Uani 1 1 d . . . . .
H12A H 0.774496 0.695863 0.464718 0.115 Uiso 1 1 calc R U . . .
H12B H 0.877750 0.738431 0.459320 0.115 Uiso 1 1 calc R U . . .
H12C H 0.900198 0.682587 0.496635 0.115 Uiso 1 1 calc R U . . .
C13 C 1.0106(3) 0.67386(18) 0.40284(19) 0.0702(10) Uani 1 1 d . . . . .
H13A H 1.058882 0.661291 0.437364 0.105 Uiso 1 1 calc R U . . .
H13B H 1.026461 0.713489 0.395878 0.105 Uiso 1 1 calc R U . . .
H13C H 1.027439 0.651251 0.370511 0.105 Uiso 1 1 calc R U . . .
C14 C 0.6032(3) 0.50792(12) 0.35186(13) 0.0492(7) Uani 1 1 d . . . . .
H14 H 0.564003 0.540436 0.330839 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5239(3) 0.48575(15) 0.39239(16) 0.0635(9) Uani 1 1 d . . . . .
H15A H 0.559182 0.453022 0.412782 0.095 Uiso 1 1 calc R U . . .
H15B H 0.450375 0.474801 0.370774 0.095 Uiso 1 1 calc R U . . .
H15C H 0.511035 0.515158 0.419684 0.095 Uiso 1 1 calc R U . . .
C16 C 0.6229(4) 0.46364(18) 0.30865(18) 0.0789(12) Uani 1 1 d . . . . .
H16A H 0.665878 0.480034 0.280094 0.118 Uiso 1 1 calc R U . . .
H16B H 0.548854 0.449721 0.290109 0.118 Uiso 1 1 calc R U . . .
H16C H 0.666824 0.432464 0.327724 0.118 Uiso 1 1 calc R U . . .
C17 C 0.4763(3) 0.74210(12) 0.30760(12) 0.0424(6) Uani 1 1 d . . . . .
C18 C 0.5156(4) 0.79560(13) 0.32537(15) 0.0590(9) Uani 1 1 d . . . . .
C19 C 0.4430(5) 0.84095(16) 0.31225(19) 0.0802(14) Uani 1 1 d . . . . .
H19 H 0.467750 0.877610 0.324006 0.096 Uiso 1 1 calc R U . . .
C20 C 0.3348(5) 0.8334(2) 0.28217(19) 0.0890(17) Uani 1 1 d . . . . .
H20 H 0.286581 0.864964 0.272866 0.107 Uiso 1 1 calc R U . . .
C21 C 0.2966(4) 0.7807(2) 0.26569(16) 0.0768(13) Uani 1 1 d . . . . .
H21 H 0.221784 0.776189 0.245541 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3661(3) 0.73337(15) 0.27809(12) 0.0514(8) Uani 1 1 d . . . . .
C23 C 0.6321(4) 0.80447(15) 0.35979(18) 0.0709(11) Uani 1 1 d . . . . .
H23 H 0.675110 0.768368 0.358612 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6216(6) 0.8160(3) 0.4218(2) 0.117(2) Uani 1 1 d . . . . .
H24A H 0.578425 0.850862 0.424785 0.175 Uiso 1 1 calc R U . . .
H24B H 0.698384 0.819920 0.443282 0.175 Uiso 1 1 calc R U . . .
H24C H 0.581400 0.784799 0.437330 0.175 Uiso 1 1 calc R U . . .
C25 C 0.7036(6) 0.8500(3) 0.3352(3) 0.119(2) Uani 1 1 d . . . . .
H25A H 0.708079 0.841796 0.295123 0.178 Uiso 1 1 calc R U . . .
H25B H 0.781105 0.850507 0.356317 0.178 Uiso 1 1 calc R U . . .
H25C H 0.667394 0.886705 0.338369 0.178 Uiso 1 1 calc R U . . .
C26 C 0.3215(3) 0.67482(18) 0.26370(15) 0.0630(9) Uani 1 1 d . . . . .
H26 H 0.388805 0.648789 0.267689 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2431(5) 0.6569(2) 0.3072(2) 0.1009(16) Uani 1 1 d . . . . .
H27A H 0.288491 0.653730 0.344833 0.151 Uiso 1 1 calc R U . . .
H27B H 0.208186 0.620503 0.296202 0.151 Uiso 1 1 calc R U . . .
H27C H 0.182782 0.685071 0.308488 0.151 Uiso 1 1 calc R U . . .
C28 C 0.2578(5) 0.6679(3) 0.20344(19) 0.1081(19) Uani 1 1 d . . . . .
H28A H 0.201299 0.698106 0.195559 0.162 Uiso 1 1 calc R U . . .
H28B H 0.218443 0.631508 0.200274 0.162 Uiso 1 1 calc R U . . .
H28C H 0.312801 0.669622 0.175990 0.162 Uiso 1 1 calc R U . . .
C29 C 0.4989(2) 0.55215(11) 0.56567(10) 0.0360(6) Uani 1 1 d . . . . .
C30 C 0.6764(3) 0.61081(15) 0.59929(13) 0.0513(8) Uani 1 1 d . . . . .
C31 C 0.7026(3) 0.67243(18) 0.60277(18) 0.0751(11) Uani 1 1 d . . . . .
H31A H 0.690323 0.688743 0.564577 0.113 Uiso 1 1 calc R U . . .
H31B H 0.782593 0.677988 0.619384 0.113 Uiso 1 1 calc R U . . .
H31C H 0.651824 0.690839 0.626609 0.113 Uiso 1 1 calc R U . . .
C32 C 0.7510(3) 0.58384(18) 0.55914(17) 0.0651(9) Uani 1 1 d . . . . .
H32A H 0.741385 0.542966 0.559691 0.098 Uiso 1 1 calc R U . . .
H32B H 0.831581 0.593322 0.571355 0.098 Uiso 1 1 calc R U . . .
H32C H 0.727984 0.597881 0.520531 0.098 Uiso 1 1 calc R U . . .
C33 C 0.7029(4) 0.5859(2) 0.65926(16) 0.0793(12) Uani 1 1 d . . . . .
H33A H 0.645656 0.599085 0.682619 0.119 Uiso 1 1 calc R U . . .
H33B H 0.779411 0.598022 0.676414 0.119 Uiso 1 1 calc R U . . .
H33C H 0.700566 0.544845 0.657009 0.119 Uiso 1 1 calc R U . . .
C34 C 0.5377(3) 0.49733(11) 0.59130(11) 0.0403(6) Uani 1 1 d . . . . .
C35 C 0.6050(3) 0.46060(14) 0.56478(12) 0.0495(7) Uani 1 1 d . . . . .
H35 H 0.624126 0.469300 0.528194 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6445(3) 0.41098(15) 0.59163(15) 0.0658(10) Uani 1 1 d . . . . .
H36 H 0.691129 0.385956 0.573608 0.079 Uiso 1 1 calc R U . . .
C37 C 0.6156(4) 0.39842(14) 0.64440(16) 0.0699(11) Uani 1 1 d . . . . .
H37 H 0.643780 0.364958 0.663110 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5466(4) 0.43375(15) 0.67017(15) 0.0648(10) Uani 1 1 d . . . . .
H38 H 0.524818 0.423953 0.705957 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5083(3) 0.48398(13) 0.64418(12) 0.0507(7) Uani 1 1 d . . . . .
H39 H 0.462263 0.508934 0.662630 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3027(2) 0.52729(11) 0.51293(12) 0.0413(6) Uani 1 1 d . . . . .
C41 C 0.2203(3) 0.53132(14) 0.55739(16) 0.0567(8) Uani 1 1 d . . . . .
H41A H 0.256433 0.514924 0.593200 0.085 Uiso 1 1 calc R U . . .
H41B H 0.149617 0.510772 0.544015 0.085 Uiso 1 1 calc R U . . .
H41C H 0.201987 0.570836 0.563432 0.085 Uiso 1 1 calc R U . . .
C42 C 0.2470(3) 0.55161(14) 0.45653(14) 0.0528(8) Uani 1 1 d . . . . .
H42A H 0.228235 0.591221 0.461662 0.079 Uiso 1 1 calc R U . . .
H42B H 0.176683 0.530723 0.443336 0.079 Uiso 1 1 calc R U . . .
H42C H 0.300316 0.548502 0.428345 0.079 Uiso 1 1 calc R U . . .
C43 C 0.3323(3) 0.46532(12) 0.50407(15) 0.0534(8) Uani 1 1 d . . . . .
H43A H 0.394549 0.462960 0.480596 0.080 Uiso 1 1 calc R U . . .
H43B H 0.264518 0.445801 0.484990 0.080 Uiso 1 1 calc R U . . .
H43C H 0.356721 0.447675 0.540964 0.080 Uiso 1 1 calc R U . . .
C44 C 0.4004(3) 0.73475(11) 0.58672(11) 0.0410(6) Uani 1 1 d . . . . .
C45 C 0.4155(3) 0.79833(12) 0.58796(14) 0.0502(7) Uani 1 1 d . . . . .
C46 C 0.4327(4) 0.83352(15) 0.54350(18) 0.0748(12) Uani 1 1 d . . . . .
H46 H 0.430399 0.819302 0.506021 0.090 Uiso 1 1 calc R U . . .
C47 C 0.4535(5) 0.88988(17) 0.5549(2) 0.1057(19) Uani 1 1 d . . . . .
H47 H 0.466742 0.914444 0.524957 0.127 Uiso 1 1 calc R U . . .
C48 C 0.4554(5) 0.91123(16) 0.6099(3) 0.0987(17) Uani 1 1 d . . . . .
H48 H 0.466540 0.950295 0.616634 0.118 Uiso 1 1 calc R U . . .
C49 C 0.4412(4) 0.87600(15) 0.6540(2) 0.0731(11) Uani 1 1 d . . . . .
H49 H 0.443592 0.890178 0.691481 0.088 Uiso 1 1 calc R U . . .
C50 C 0.4233(3) 0.81941(13) 0.64290(15) 0.0519(8) Uani 1 1 d . . . . .
C51 C 0.4231(2) 0.77152(12) 0.68222(12) 0.0446(7) Uani 1 1 d . . . . .
C52 C 0.4187(3) 0.72175(12) 0.65102(12) 0.0439(6) Uani 1 1 d . . . . .
C53 C 0.4309(3) 0.67080(13) 0.67878(13) 0.0536(8) Uani 1 1 d . . . . .
H53 H 0.429798 0.636715 0.657929 0.064 Uiso 1 1 calc R U . . .
C54 C 0.4449(3) 0.67015(17) 0.73806(13) 0.0622(9) Uani 1 1 d . . . . .
H54 H 0.453872 0.635376 0.757765 0.075 Uiso 1 1 calc R U . . .
C55 C 0.4457(3) 0.72001(18) 0.76836(14) 0.0653(10) Uani 1 1 d . . . . .
H55 H 0.452797 0.718939 0.808630 0.078 Uiso 1 1 calc R U . . .
C56 C 0.4363(3) 0.77084(16) 0.74092(14) 0.0581(9) Uani 1 1 d . . . . .
H56 H 0.438924 0.804919 0.761844 0.070 Uiso 1 1 calc R U . . .
C57 C 0.2803(3) 0.71196(11) 0.55658(11) 0.0392(6) Uani 1 1 d . . . . .
C58 C 0.2356(3) 0.74779(11) 0.50481(12) 0.0401(6) Uani 1 1 d . . . . .
C59 C 0.2785(3) 0.75373(12) 0.45361(12) 0.0463(7) Uani 1 1 d . . . . .
H59 H 0.342673 0.732393 0.445702 0.056 Uiso 1 1 calc R U . . .
C60 C 0.2254(3) 0.79152(13) 0.41427(14) 0.0559(8) Uani 1 1 d . . . . .
H60 H 0.254304 0.796339 0.379129 0.067 Uiso 1 1 calc R U . . .
C61 C 0.1319(3) 0.82215(13) 0.42506(15) 0.0592(9) Uani 1 1 d . . . . .
H61 H 0.098357 0.848482 0.397718 0.071 Uiso 1 1 calc R U . . .
C62 C 0.0858(3) 0.81522(13) 0.47528(15) 0.0550(8) Uani 1 1 d . . . . .
H62 H 0.020110 0.835843 0.482369 0.066 Uiso 1 1 calc R U . . .
C63 C 0.1384(3) 0.77727(11) 0.51504(13) 0.0445(7) Uani 1 1 d . . . . .
C64 C 0.1039(3) 0.75702(12) 0.56888(13) 0.0460(7) Uani 1 1 d . . . . .
C65 C 0.1816(3) 0.71627(12) 0.59155(12) 0.0431(6) Uani 1 1 d . . . . .
C66 C 0.1598(3) 0.68528(14) 0.63828(13) 0.0529(8) Uani 1 1 d . . . . .
H66 H 0.210834 0.656279 0.652900 0.063 Uiso 1 1 calc R U . . .
C67 C 0.0629(3) 0.69691(16) 0.66350(14) 0.0605(9) Uani 1 1 d . . . . .
H67 H 0.047474 0.675809 0.695538 0.073 Uiso 1 1 calc R U . . .
C68 C -0.0113(3) 0.73911(16) 0.64223(16) 0.0647(10) Uani 1 1 d . . . . .
H68 H -0.076401 0.747299 0.660519 0.078 Uiso 1 1 calc R U . . .
C69 C 0.0073(3) 0.76969(15) 0.59475(16) 0.0582(8) Uani 1 1 d . . . . .
H69 H -0.044213 0.798513 0.580181 0.070 Uiso 1 1 calc R U . . .
B1 B 0.5813(3) 0.65776(11) 0.36325(12) 0.0321(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Si1 N3 99.15(10) . . ?
O1 Si1 N4 162.70(9) . . ?
O1 Si1 C2 98.67(10) . . ?
O2 Si1 O1 90.59(10) . . ?
O2 Si1 N3 129.13(10) . . ?
O2 Si1 N4 87.87(9) . . ?
O2 Si1 C2 120.49(11) . . ?
N3 Si1 N4 68.96(9) . . ?
N3 Si1 C2 107.22(12) . . ?
C2 Si1 N4 96.95(10) . . ?
C44 O1 Si1 114.12(16) . . ?
C57 O2 Si1 115.48(16) . . ?
C3 N1 C5 121.1(2) . . ?
C3 N1 B1 108.7(2) . . ?
B1 N1 C5 129.4(2) . . ?
C4 N2 C17 119.4(2) . . ?
C4 N2 B1 108.0(2) . . ?
C17 N2 B1 132.2(2) . . ?
C29 N3 Si1 94.40(16) . . ?
C29 N3 C30 126.1(2) . . ?
C30 N3 Si1 135.28(19) . . ?
C29 N4 Si1 90.05(16) . . ?
C29 N4 C40 130.8(2) . . ?
C40 N4 Si1 137.01(17) . . ?
C2 C1 B1 177.3(3) . . ?
C1 C2 Si1 173.4(3) . . ?
N1 C3 H3 125.4 . . ?
C4 C3 N1 109.1(2) . . ?
C4 C3 H3 125.4 . . ?
N2 C4 H4 125.3 . . ?
C3 C4 N2 109.4(2) . . ?
C3 C4 H4 125.3 . . ?
C6 C5 N1 118.4(2) . . ?
C10 C5 N1 119.4(2) . . ?
C10 C5 C6 122.1(3) . . ?
C5 C6 C11 122.0(2) . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 C11 120.3(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C14 121.9(2) . . ?
C9 C10 C5 117.9(3) . . ?
C9 C10 C14 120.2(3) . . ?
C6 C11 H11 107.3 . . ?
C6 C11 C12 111.1(3) . . ?
C6 C11 C13 112.4(3) . . ?
C12 C11 H11 107.3 . . ?
C13 C11 H11 107.3 . . ?
C13 C11 C12 111.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.6 . . ?
C10 C14 C15 110.5(3) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 C10 112.7(3) . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 110.6(3) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.6(3) . . ?
C18 C17 C22 122.0(3) . . ?
C22 C17 N2 119.2(3) . . ?
C17 C18 C23 121.9(3) . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C23 119.9(4) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C26 121.2(3) . . ?
C21 C22 C17 117.4(4) . . ?
C21 C22 C26 121.2(4) . . ?
C18 C23 H23 106.9 . . ?
C18 C23 C24 111.4(4) . . ?
C18 C23 C25 113.3(4) . . ?
C24 C23 H23 106.9 . . ?
C24 C23 C25 111.2(4) . . ?
C25 C23 H23 106.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C27 109.0(3) . . ?
C22 C26 C28 114.9(4) . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C27 109.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 Si1 50.55(13) . . ?
N3 C29 C34 125.6(2) . . ?
N4 C29 Si1 56.04(13) . . ?
N4 C29 N3 106.6(2) . . ?
N4 C29 C34 127.7(2) . . ?
C34 C29 Si1 174.93(19) . . ?
N3 C30 C32 110.0(3) . . ?
N3 C30 C33 109.7(3) . . ?
C31 C30 N3 109.5(3) . . ?
C31 C30 C32 108.4(3) . . ?
C31 C30 C33 108.1(3) . . ?
C32 C30 C33 110.9(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C29 122.0(3) . . ?
C39 C34 C29 118.2(3) . . ?
C39 C34 C35 119.7(3) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 119.6(3) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
N4 C40 C41 109.6(2) . . ?
N4 C40 C42 105.7(2) . . ?
N4 C40 C43 113.2(2) . . ?
C41 C40 C43 109.3(3) . . ?
C42 C40 C41 110.2(3) . . ?
C42 C40 C43 108.8(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 C45 111.5(2) . . ?
O1 C44 C52 113.7(2) . . ?
O1 C44 C57 103.5(2) . . ?
C45 C44 C52 100.3(2) . . ?
C45 C44 C57 116.2(2) . . ?
C52 C44 C57 112.0(2) . . ?
C46 C45 C44 127.9(3) . . ?
C46 C45 C50 120.0(3) . . ?
C50 C45 C44 111.7(3) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.5(4) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.8(4) . . ?
C50 C49 H49 120.6 . . ?
C45 C50 C51 108.1(3) . . ?
C49 C50 C45 121.3(3) . . ?
C49 C50 C51 130.2(3) . . ?
C52 C51 C50 108.8(3) . . ?
C56 C51 C50 129.7(3) . . ?
C56 C51 C52 121.2(3) . . ?
C51 C52 C44 110.2(2) . . ?
C53 C52 C44 129.9(3) . . ?
C53 C52 C51 119.9(3) . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.9(3) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.9(3) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 H56 120.6 . . ?
C55 C56 C51 118.7(3) . . ?
C55 C56 H56 120.6 . . ?
O2 C57 C44 103.2(2) . . ?
O2 C57 C58 113.4(2) . . ?
O2 C57 C65 112.9(2) . . ?
C58 C57 C44 111.1(2) . . ?
C65 C57 C44 115.4(2) . . ?
C65 C57 C58 101.3(2) . . ?
C59 C58 C57 129.5(3) . . ?
C59 C58 C63 120.4(3) . . ?
C63 C58 C57 110.0(2) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 C58 118.4(3) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.3(3) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 120.9(3) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 120.9 . . ?
C61 C62 C63 118.2(3) . . ?
C63 C62 H62 120.9 . . ?
C58 C63 C62 120.7(3) . . ?
C58 C63 C64 108.4(3) . . ?
C62 C63 C64 130.8(3) . . ?
C65 C64 C63 108.7(3) . . ?
C65 C64 C69 120.8(3) . . ?
C69 C64 C63 130.3(3) . . ?
C64 C65 C57 110.2(2) . . ?
C66 C65 C57 129.8(3) . . ?
C66 C65 C64 119.9(3) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.5(3) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.2(3) . . ?
C69 C68 H68 119.4 . . ?
C64 C69 H69 120.9 . . ?
C68 C69 C64 118.2(4) . . ?
C68 C69 H69 120.9 . . ?
N1 B1 N2 104.7(2) . . ?
N1 B1 C1 126.1(2) . . ?
N2 B1 C1 129.1(2) . . ?
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 O1 1.7030(19) . ?
Si1 O2 1.679(2) . ?
Si1 N3 1.825(2) . ?
Si1 N4 1.955(2) . ?
Si1 C2 1.846(3) . ?
O1 C44 1.408(3) . ?
O2 C57 1.433(3) . ?
N1 C3 1.399(3) . ?
N1 C5 1.438(3) . ?
N1 B1 1.425(4) . ?
N2 C4 1.405(3) . ?
N2 C17 1.432(3) . ?
N2 B1 1.434(3) . ?
N3 C29 1.357(3) . ?
N3 C30 1.503(4) . ?
N4 C29 1.315(3) . ?
N4 C40 1.482(3) . ?
C1 C2 1.208(4) . ?
C1 B1 1.525(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.339(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(4) . ?
C5 C10 1.399(4) . ?
C6 C7 1.391(4) . ?
C6 C11 1.518(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C14 1.513(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.527(5) . ?
C11 C13 1.522(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.523(5) . ?
C14 C16 1.511(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.401(5) . ?
C17 C22 1.404(5) . ?
C18 C19 1.386(5) . ?
C18 C23 1.513(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(5) . ?
C22 C26 1.512(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.521(7) . ?
C23 C25 1.536(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.536(6) . ?
C26 C28 1.534(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.486(4) . ?
C30 C31 1.499(5) . ?
C30 C32 1.522(5) . ?
C30 C33 1.536(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.386(4) . ?
C34 C39 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.369(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.530(4) . ?
C40 C42 1.525(4) . ?
C40 C43 1.537(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.524(4) . ?
C44 C52 1.546(4) . ?
C44 C57 1.590(4) . ?
C45 C46 1.385(5) . ?
C45 C50 1.391(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(5) . ?
C50 C51 1.474(5) . ?
C51 C52 1.395(4) . ?
C51 C56 1.383(4) . ?
C52 C53 1.379(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.531(4) . ?
C57 C65 1.520(4) . ?
C58 C59 1.386(4) . ?
C58 C63 1.391(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.372(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(4) . ?
C63 C64 1.475(4) . ?
C64 C65 1.391(4) . ?
C64 C69 1.396(4) . ?
C65 C66 1.386(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.385(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(5) . ?
C69 H69 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
Si1 O1 C44 C45 -159.42(19) . . . . ?
Si1 O1 C44 C52 88.0(2) . . . . ?
Si1 O1 C44 C57 -33.7(2) . . . . ?
Si1 O2 C57 C44 -26.7(2) . . . . ?
Si1 O2 C57 C58 93.6(2) . . . . ?
Si1 O2 C57 C65 -151.89(19) . . . . ?
Si1 N3 C29 N4 0.5(2) . . . . ?
Si1 N3 C29 C34 -175.9(2) . . . . ?
Si1 N3 C30 C31 25.7(4) . . . . ?
Si1 N3 C30 C32 -93.4(3) . . . . ?
Si1 N3 C30 C33 144.3(3) . . . . ?
Si1 N4 C29 N3 -0.5(2) . . . . ?
Si1 N4 C29 C34 175.8(2) . . . . ?
Si1 N4 C40 C41 -75.0(3) . . . . ?
Si1 N4 C40 C42 43.7(3) . . . . ?
Si1 N4 C40 C43 162.7(2) . . . . ?
O1 Si1 O2 C57 7.93(17) . . . . ?
O1 Si1 N3 C29 166.59(15) . . . . ?
O1 Si1 N3 C30 -36.9(3) . . . . ?
O1 C44 C45 C46 44.4(5) . . . . ?
O1 C44 C45 C50 -128.7(3) . . . . ?
O1 C44 C52 C51 128.2(3) . . . . ?
O1 C44 C52 C53 -51.5(4) . . . . ?
O1 C44 C57 O2 36.0(2) . . . . ?
O1 C44 C57 C58 -85.9(2) . . . . ?
O1 C44 C57 C65 159.5(2) . . . . ?
O2 Si1 O1 C44 17.35(18) . . . . ?
O2 Si1 N3 C29 68.27(19) . . . . ?
O2 Si1 N3 C30 -135.2(3) . . . . ?
O2 C57 C58 C59 -48.1(4) . . . . ?
O2 C57 C58 C63 132.4(2) . . . . ?
O2 C57 C65 C64 -132.0(2) . . . . ?
O2 C57 C65 C66 45.4(4) . . . . ?
N1 C3 C4 N2 -0.6(3) . . . . ?
N1 C5 C6 C7 179.8(3) . . . . ?
N1 C5 C6 C11 0.8(4) . . . . ?
N1 C5 C10 C9 180.0(3) . . . . ?
N1 C5 C10 C14 0.2(4) . . . . ?
N2 C17 C18 C19 174.6(3) . . . . ?
N2 C17 C18 C23 -7.6(4) . . . . ?
N2 C17 C22 C21 -174.2(3) . . . . ?
N2 C17 C22 C26 9.7(4) . . . . ?
N3 Si1 O1 C44 -112.52(18) . . . . ?
N3 Si1 O2 C57 110.26(18) . . . . ?
N3 C29 C34 C35 -95.4(3) . . . . ?
N3 C29 C34 C39 82.5(4) . . . . ?
N4 Si1 O1 C44 -67.4(4) . . . . ?
N4 Si1 O2 C57 170.69(17) . . . . ?
N4 Si1 N3 C29 -0.36(15) . . . . ?
N4 Si1 N3 C30 156.1(3) . . . . ?
N4 C29 C34 C35 89.0(4) . . . . ?
N4 C29 C34 C39 -93.2(4) . . . . ?
C2 Si1 O1 C44 138.34(18) . . . . ?
C2 Si1 O2 C57 -92.49(19) . . . . ?
C2 Si1 N3 C29 -91.31(17) . . . . ?
C2 Si1 N3 C30 65.2(3) . . . . ?
C3 N1 C5 C6 76.7(3) . . . . ?
C3 N1 C5 C10 -103.0(3) . . . . ?
C3 N1 B1 N2 0.3(3) . . . . ?
C3 N1 B1 C1 -179.8(2) . . . . ?
C4 N2 C17 C18 -84.2(3) . . . . ?
C4 N2 C17 C22 91.6(3) . . . . ?
C4 N2 B1 N1 -0.6(3) . . . . ?
C4 N2 B1 C1 179.4(3) . . . . ?
C5 N1 C3 C4 -170.4(2) . . . . ?
C5 N1 B1 N2 169.8(2) . . . . ?
C5 N1 B1 C1 -10.3(4) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C11 C12 98.9(4) . . . . ?
C5 C6 C11 C13 -135.9(3) . . . . ?
C5 C10 C14 C15 -117.5(3) . . . . ?
C5 C10 C14 C16 118.3(3) . . . . ?
C6 C5 C10 C9 0.3(4) . . . . ?
C6 C5 C10 C14 -179.4(3) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C7 C6 C11 C12 -80.1(4) . . . . ?
C7 C6 C11 C13 45.1(4) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C8 C9 C10 C5 0.4(5) . . . . ?
C8 C9 C10 C14 -179.9(4) . . . . ?
C9 C10 C14 C15 62.8(4) . . . . ?
C9 C10 C14 C16 -61.4(4) . . . . ?
C10 C5 C6 C7 -0.5(5) . . . . ?
C10 C5 C6 C11 -179.6(3) . . . . ?
C11 C6 C7 C8 179.1(4) . . . . ?
C17 N2 C4 C3 175.3(3) . . . . ?
C17 N2 B1 N1 -174.3(3) . . . . ?
C17 N2 B1 C1 5.8(5) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C17 C18 C23 C24 -104.5(4) . . . . ?
C17 C18 C23 C25 129.3(4) . . . . ?
C17 C22 C26 C27 99.5(4) . . . . ?
C17 C22 C26 C28 -136.9(4) . . . . ?
C18 C17 C22 C21 1.4(4) . . . . ?
C18 C17 C22 C26 -174.7(3) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C19 C18 C23 C24 73.3(5) . . . . ?
C19 C18 C23 C25 -52.9(5) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C17 -0.4(5) . . . . ?
C20 C21 C22 C26 175.6(3) . . . . ?
C21 C22 C26 C27 -76.4(4) . . . . ?
C21 C22 C26 C28 47.1(5) . . . . ?
C22 C17 C18 C19 -1.1(4) . . . . ?
C22 C17 C18 C23 176.8(3) . . . . ?
C23 C18 C19 C20 -178.1(4) . . . . ?
C29 N3 C30 C31 176.2(3) . . . . ?
C29 N3 C30 C32 57.1(4) . . . . ?
C29 N3 C30 C33 -65.2(4) . . . . ?
C29 N4 C40 C41 82.9(4) . . . . ?
C29 N4 C40 C42 -158.4(3) . . . . ?
C29 N4 C40 C43 -39.4(4) . . . . ?
C29 C34 C35 C36 176.6(3) . . . . ?
C29 C34 C39 C38 -177.9(3) . . . . ?
C30 N3 C29 Si1 -159.7(3) . . . . ?
C30 N3 C29 N4 -159.2(2) . . . . ?
C30 N3 C29 C34 24.4(4) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C35 C34 C39 C38 0.0(5) . . . . ?
C35 C36 C37 C38 1.3(6) . . . . ?
C36 C37 C38 C39 -2.4(6) . . . . ?
C37 C38 C39 C34 1.8(6) . . . . ?
C39 C34 C35 C36 -1.2(5) . . . . ?
C40 N4 C29 Si1 -165.1(3) . . . . ?
C40 N4 C29 N3 -165.6(2) . . . . ?
C40 N4 C29 C34 10.7(5) . . . . ?
C44 C45 C46 C47 -174.9(4) . . . . ?
C44 C45 C50 C49 177.8(3) . . . . ?
C44 C45 C50 C51 4.3(4) . . . . ?
C44 C52 C53 C54 -178.9(3) . . . . ?
C44 C57 C58 C59 67.6(4) . . . . ?
C44 C57 C58 C63 -111.9(3) . . . . ?
C44 C57 C65 C64 109.7(3) . . . . ?
C44 C57 C65 C66 -72.9(4) . . . . ?
C45 C44 C52 C51 9.0(3) . . . . ?
C45 C44 C52 C53 -170.7(3) . . . . ?
C45 C44 C57 O2 158.6(2) . . . . ?
C45 C44 C57 C58 36.8(3) . . . . ?
C45 C44 C57 C65 -77.8(3) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C45 C50 C51 C52 1.8(4) . . . . ?
C45 C50 C51 C56 175.6(3) . . . . ?
C46 C45 C50 C49 4.0(6) . . . . ?
C46 C45 C50 C51 -169.4(3) . . . . ?
C46 C47 C48 C49 2.7(8) . . . . ?
C47 C48 C49 C50 -1.0(7) . . . . ?
C48 C49 C50 C45 -2.3(6) . . . . ?
C48 C49 C50 C51 169.5(4) . . . . ?
C49 C50 C51 C52 -170.8(4) . . . . ?
C49 C50 C51 C56 2.9(6) . . . . ?
C50 C45 C46 C47 -2.3(6) . . . . ?
C50 C51 C52 C44 -7.1(3) . . . . ?
C50 C51 C52 C53 172.6(3) . . . . ?
C50 C51 C56 C55 -172.8(3) . . . . ?
C51 C52 C53 C54 1.4(5) . . . . ?
C52 C44 C45 C46 165.1(4) . . . . ?
C52 C44 C45 C50 -8.0(3) . . . . ?
C52 C44 C57 O2 -86.9(2) . . . . ?
C52 C44 C57 C58 151.3(2) . . . . ?
C52 C44 C57 C65 36.7(3) . . . . ?
C52 C51 C56 C55 0.2(5) . . . . ?
C52 C53 C54 C55 0.4(6) . . . . ?
C53 C54 C55 C56 -2.0(6) . . . . ?
C54 C55 C56 C51 1.6(5) . . . . ?
C56 C51 C52 C44 178.5(3) . . . . ?
C56 C51 C52 C53 -1.8(5) . . . . ?
C57 C44 C45 C46 -73.9(5) . . . . ?
C57 C44 C45 C50 113.0(3) . . . . ?
C57 C44 C52 C51 -114.9(3) . . . . ?
C57 C44 C52 C53 65.4(4) . . . . ?
C57 C58 C59 C60 -176.5(3) . . . . ?
C57 C58 C63 C62 176.4(3) . . . . ?
C57 C58 C63 C64 -8.1(3) . . . . ?
C57 C65 C66 C67 -180.0(3) . . . . ?
C58 C57 C65 C64 -10.4(3) . . . . ?
C58 C57 C65 C66 167.0(3) . . . . ?
C58 C59 C60 C61 -0.6(5) . . . . ?
C58 C63 C64 C65 1.2(3) . . . . ?
C58 C63 C64 C69 -173.7(3) . . . . ?
C59 C58 C63 C62 -3.1(4) . . . . ?
C59 C58 C63 C64 172.4(3) . . . . ?
C59 C60 C61 C62 -1.6(5) . . . . ?
C60 C61 C62 C63 1.4(5) . . . . ?
C61 C62 C63 C58 0.9(5) . . . . ?
C61 C62 C63 C64 -173.4(3) . . . . ?
C62 C63 C64 C65 176.1(3) . . . . ?
C62 C63 C64 C69 1.2(5) . . . . ?
C63 C58 C59 C60 3.0(4) . . . . ?
C63 C64 C65 C57 6.3(3) . . . . ?
C63 C64 C65 C66 -171.4(3) . . . . ?
C63 C64 C69 C68 171.9(3) . . . . ?
C64 C65 C66 C67 -2.8(4) . . . . ?
C65 C57 C58 C59 -169.4(3) . . . . ?
C65 C57 C58 C63 11.2(3) . . . . ?
C65 C64 C69 C68 -2.5(5) . . . . ?
C65 C66 C67 C68 0.0(5) . . . . ?
C66 C67 C68 C69 1.6(5) . . . . ?
C67 C68 C69 C64 -0.4(5) . . . . ?
C69 C64 C65 C57 -178.2(3) . . . . ?
C69 C64 C65 C66 4.1(4) . . . . ?
B1 N1 C3 C4 0.1(3) . . . . ?
B1 N1 C5 C6 -91.7(4) . . . . ?
B1 N1 C5 C10 88.7(3) . . . . ?
B1 N2 C4 C3 0.8(3) . . . . ?
B1 N2 C17 C18 88.9(4) . . . . ?
B1 N2 C17 C22 -95.4(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.378 0.021 0.221 277.3 87.5 '1 C7H8'
2 -0.378 -0.021 0.721 277.3 87.5 '1 C7H8'
3 0.122 0.479 0.721 277.3 87.5 '1 C7H8'
4 0.122 0.521 0.221 277.3 87.5 '1 C7H8'
