#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:28:47 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715426.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_7715426
loop_
_publ_author_name
'Thierry, Thibault'
'Giuso, Valerio'
'Polo, Federico'
'Mercandelli, Pierluigi'
'Chen, Yi-Ting'
'Chang, Chih-Hao'
'Mauro, Matteo'
'Bellemin-Laponnaz, Stéphane'
_publ_section_title
;
 A stable and true-blue emissive hexacoordinate Si(IV) N-heterocyclic
 carbene complex and its use in organic light-emitting diodes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6445
_journal_page_last               6450
_journal_paper_doi               10.1039/d4dt00420e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C70 H88 N4 O4 Si,2.5 C H2 Cl2'
_chemical_formula_sum            'C72.5 H93 Cl5 N4 O4 Si2'
_chemical_formula_weight         1317.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2gp2js
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-05 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                97.1410(10)
_cell_angle_beta                 98.7510(10)
_cell_angle_gamma                113.2650(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2142(4)
_cell_length_b                   14.1437(4)
_cell_length_c                   21.9569(7)
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.72
_cell_volume                     3648.47(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            139273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.941
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         17472
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0486
_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)+(0.0749P)²+2.1985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15089
_reflns_number_total             17472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00420e2.cif
_cod_data_source_block           esbtt221005sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715426.cif.
;
_cod_original_formula_sum        'C72.50 H93 Cl5 N4 O4 Si2'
_cod_database_code               7715426
_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   0.936
_shelx_estimated_absorpt_t_max   0.957
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 0.66976(3) 0.72187(3) 0.74216(2) 0.01593(7) Uani 1 1 d . . . . .
O1 O 0.69897(8) 0.61877(7) 0.76637(4) 0.01899(18) Uani 1 1 d . . . . .
C1 C 0.80145(12) 0.61806(11) 0.77579(6) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.81266(14) 0.52375(12) 0.75712(7) 0.0270(3) Uani 1 1 d . . . . .
C3 C 0.92138(15) 0.52805(14) 0.76528(8) 0.0338(4) Uani 1 1 d . . . . .
H3 H 0.928969 0.464562 0.753785 0.041 Uiso 1 1 calc R U . . .
C4 C 1.01981(14) 0.62058(15) 0.78943(8) 0.0331(3) Uani 1 1 d . . . . .
C5 C 1.00715(13) 0.71112(14) 0.80926(7) 0.0281(3) Uani 1 1 d . . . . .
H5 H 1.072142 0.775400 0.825836 0.034 Uiso 1 1 calc R U . . .
C6 C 0.89990(12) 0.70904(11) 0.80518(7) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.70754(16) 0.42155(13) 0.72782(9) 0.0358(4) Uani 1 1 d . . . . .
C8 C 0.62731(17) 0.39637(14) 0.77336(11) 0.0437(4) Uani 1 1 d . . . . .
H8A H 0.666460 0.389504 0.813057 0.066 Uiso 1 1 calc R U . . .
H8B H 0.560844 0.330285 0.754598 0.066 Uiso 1 1 calc R U . . .
H8C H 0.603471 0.453281 0.781452 0.066 Uiso 1 1 calc R U . . .
C9 C 0.64825(19) 0.43224(15) 0.66480(9) 0.0453(5) Uani 1 1 d . . . . .
H9A H 0.634228 0.495426 0.671194 0.068 Uiso 1 1 calc R U . . .
H9B H 0.576262 0.370266 0.648646 0.068 Uiso 1 1 calc R U . . .
H9C H 0.696507 0.437826 0.634425 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7375(2) 0.32750(16) 0.71388(12) 0.0546(6) Uani 1 1 d . . . . .
H10A H 0.788212 0.340921 0.684569 0.082 Uiso 1 1 calc R U . . .
H10B H 0.668289 0.263809 0.695025 0.082 Uiso 1 1 calc R U . . .
H10C H 0.775033 0.317915 0.753157 0.082 Uiso 1 1 calc R U . . .
C11 C 1.13687(16) 0.61991(19) 0.79484(10) 0.0456(5) Uani 1 1 d . . . . .
C12 C 1.1545(2) 0.5633(3) 0.84801(17) 0.0794(9) Uani 1 1 d . . . . .
H12A H 1.228384 0.561154 0.851961 0.119 Uiso 1 1 calc R U . . .
H12B H 1.095013 0.491471 0.838357 0.119 Uiso 1 1 calc R U . . .
H12C H 1.151352 0.601234 0.887687 0.119 Uiso 1 1 calc R U . . .
C13 C 1.23105(16) 0.7312(2) 0.81030(11) 0.0521(5) Uani 1 1 d . . . . .
H13A H 1.232942 0.767003 0.851934 0.078 Uiso 1 1 calc R U . . .
H13B H 1.216919 0.770221 0.778609 0.078 Uiso 1 1 calc R U . . .
H13C H 1.303721 0.727881 0.810271 0.078 Uiso 1 1 calc R U . . .
C14 C 1.1442(2) 0.5643(3) 0.73217(15) 0.0753(9) Uani 1 1 d . . . . .
H14A H 1.220171 0.567098 0.735427 0.113 Uiso 1 1 calc R U . . .
H14B H 1.128586 0.599480 0.698579 0.113 Uiso 1 1 calc R U . . .
H14C H 1.088550 0.490793 0.722482 0.113 Uiso 1 1 calc R U . . .
N1 N 0.88890(10) 0.80260(9) 0.82888(5) 0.0206(2) Uani 1 1 d . . . . .
C15 C 0.96576(12) 0.89232(12) 0.87384(7) 0.0239(3) Uani 1 1 d . . . . .
C16 C 1.07243(13) 0.91867(13) 0.91165(7) 0.0297(3) Uani 1 1 d . . . . .
H16 H 1.106167 0.870501 0.911062 0.036 Uiso 1 1 calc R U . . .
C17 C 1.12645(14) 1.01789(14) 0.94988(8) 0.0363(4) Uani 1 1 d . . . . .
H17 H 1.198459 1.037655 0.976349 0.044 Uiso 1 1 calc R U . . .
C18 C 1.07837(15) 1.08967(13) 0.95071(8) 0.0360(4) Uani 1 1 d . . . . .
H18 H 1.119512 1.157870 0.976467 0.043 Uiso 1 1 calc R U . . .
C19 C 0.97170(14) 1.06365(12) 0.91472(7) 0.0296(3) Uani 1 1 d . . . . .
H19 H 0.938497 1.112231 0.915492 0.035 Uiso 1 1 calc R U . . .
C20 C 0.91551(12) 0.96278(11) 0.87736(7) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.80890(10) 0.91143(9) 0.83633(5) 0.0197(2) Uani 1 1 d . . . . .
C21 C 0.79557(11) 0.81672(10) 0.80717(6) 0.0187(2) Uani 1 1 d . . . . .
C22 C 0.72067(12) 0.94607(10) 0.82565(6) 0.0196(3) Uani 1 1 d . . . . .
C23 C 0.64306(11) 0.90537(10) 0.76730(6) 0.0186(2) Uani 1 1 d . . . . .
C24 C 0.55891(12) 0.94345(11) 0.75593(6) 0.0216(3) Uani 1 1 d . . . . .
C25 C 0.55450(13) 1.01375(12) 0.80452(7) 0.0250(3) Uani 1 1 d . . . . .
H25 H 0.499357 1.040630 0.796598 0.030 Uiso 1 1 calc R U . . .
C26 C 0.62596(13) 1.04747(11) 0.86429(7) 0.0247(3) Uani 1 1 d . . . . .
C27 C 0.71035(13) 1.01302(11) 0.87400(7) 0.0227(3) Uani 1 1 d . . . . .
H27 H 0.761471 1.035084 0.913769 0.027 Uiso 1 1 calc R U . . .
C28 C 0.47586(13) 0.90965(13) 0.69167(7) 0.0263(3) Uani 1 1 d . . . . .
C29 C 0.54276(16) 0.94310(15) 0.64056(7) 0.0338(4) Uani 1 1 d . . . . .
H29A H 0.594922 0.909586 0.639550 0.051 Uiso 1 1 calc R U . . .
H29B H 0.585697 1.019659 0.650084 0.051 Uiso 1 1 calc R U . . .
H29C H 0.490276 0.921360 0.599514 0.051 Uiso 1 1 calc R U . . .
C30 C 0.40451(14) 0.79013(14) 0.67619(8) 0.0333(3) Uani 1 1 d . . . . .
H30A H 0.350102 0.770530 0.636023 0.050 Uiso 1 1 calc R U . . .
H30B H 0.363879 0.769505 0.709592 0.050 Uiso 1 1 calc R U . . .
H30C H 0.454049 0.754144 0.673091 0.050 Uiso 1 1 calc R U . . .
C31 C 0.39306(17) 0.96158(17) 0.69054(8) 0.0393(4) Uani 1 1 d . . . . .
H31A H 0.342052 0.938508 0.648922 0.059 Uiso 1 1 calc R U . . .
H31B H 0.435505 1.038175 0.699419 0.059 Uiso 1 1 calc R U . . .
H31C H 0.348888 0.941131 0.722550 0.059 Uiso 1 1 calc R U . . .
C32 C 0.60782(15) 1.11944(13) 0.91538(7) 0.0310(3) Uani 1 1 d . . . . .
C33 C 0.68788(19) 1.14113(17) 0.97900(8) 0.0432(4) Uani 1 1 d . . . . .
H33A H 0.677196 1.074428 0.991723 0.065 Uiso 1 1 calc R U . . .
H33B H 0.671428 1.184856 1.010733 0.065 Uiso 1 1 calc R U . . .
H33C H 0.766189 1.177977 0.975193 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6286(2) 1.22424(15) 0.89504(10) 0.0458(5) Uani 1 1 d . . . . .
H34A H 0.615239 1.270223 0.926957 0.069 Uiso 1 1 calc R U . . .
H34B H 0.577033 1.211361 0.854697 0.069 Uiso 1 1 calc R U . . .
H34C H 0.706833 1.258099 0.890468 0.069 Uiso 1 1 calc R U . . .
O2 O 0.65032(8) 0.83383(7) 0.72352(4) 0.01761(18) Uani 1 1 d . . . . .
O3 O 0.75789(8) 0.73104(7) 0.68704(4) 0.01886(18) Uani 1 1 d . . . . .
C35 C 0.48577(17) 1.06683(16) 0.92356(9) 0.0409(4) Uani 1 1 d . . . . .
H35A H 0.470882 0.997402 0.933252 0.061 Uiso 1 1 calc R U . . .
H35B H 0.433433 1.059077 0.884553 0.061 Uiso 1 1 calc R U . . .
H35C H 0.475129 1.110467 0.958105 0.061 Uiso 1 1 calc R U . . .
C36 C 0.73764(11) 0.75560(10) 0.63066(6) 0.0190(2) Uani 1 1 d . . . . .
C37 C 0.82684(12) 0.82116(11) 0.60586(7) 0.0226(3) Uani 1 1 d . . . . .
C38 C 0.79848(13) 0.85413(12) 0.55121(7) 0.0254(3) Uani 1 1 d . . . . .
H38 H 0.858072 0.898166 0.534399 0.030 Uiso 1 1 calc R U . . .
C39 C 0.68712(13) 0.82616(11) 0.51952(7) 0.0234(3) Uani 1 1 d . . . . .
C40 C 0.60160(12) 0.75320(11) 0.54073(6) 0.0213(3) Uani 1 1 d . . . . .
H40 H 0.525234 0.729097 0.519077 0.026 Uiso 1 1 calc R U . . .
C41 C 0.62719(11) 0.71505(10) 0.59373(6) 0.0191(2) Uani 1 1 d . . . . .
C42 C 0.95047(13) 0.85398(13) 0.63874(8) 0.0285(3) Uani 1 1 d . . . . .
C43 C 0.97918(14) 0.92580(13) 0.70328(8) 0.0353(4) Uani 1 1 d . . . . .
H43A H 0.925624 0.890480 0.728329 0.053 Uiso 1 1 calc R U . . .
H43B H 0.974211 0.991571 0.697532 0.053 Uiso 1 1 calc R U . . .
H43C H 1.056028 0.941196 0.725167 0.053 Uiso 1 1 calc R U . . .
C44 C 0.97023(13) 0.75519(14) 0.64632(9) 0.0327(3) Uani 1 1 d . . . . .
H44A H 0.919552 0.714878 0.671244 0.049 Uiso 1 1 calc R U . . .
H44B H 1.048802 0.776361 0.667815 0.049 Uiso 1 1 calc R U . . .
H44C H 0.954902 0.711582 0.604731 0.049 Uiso 1 1 calc R U . . .
C45 C 1.03300(15) 0.91479(17) 0.60016(10) 0.0419(4) Uani 1 1 d . . . . .
H45A H 1.110266 0.929014 0.620616 0.063 Uiso 1 1 calc R U . . .
H45B H 1.027603 0.981396 0.597644 0.063 Uiso 1 1 calc R U . . .
H45C H 1.013695 0.872689 0.557643 0.063 Uiso 1 1 calc R U . . .
C46 C 0.66420(14) 0.87669(12) 0.46419(7) 0.0275(3) Uani 1 1 d . . . . .
C47 C 0.53911(15) 0.85130(14) 0.44380(8) 0.0336(3) Uani 1 1 d . . . . .
H47A H 0.495437 0.774984 0.430940 0.050 Uiso 1 1 calc R U . . .
H47B H 0.527772 0.884494 0.408327 0.050 Uiso 1 1 calc R U . . .
H47C H 0.513770 0.878111 0.479025 0.050 Uiso 1 1 calc R U . . .
C48 C 0.72866(17) 0.99685(13) 0.48419(8) 0.0379(4) Uani 1 1 d . . . . .
H48A H 0.702516 1.021985 0.519601 0.057 Uiso 1 1 calc R U . . .
H48B H 0.714840 1.029241 0.448746 0.057 Uiso 1 1 calc R U . . .
H48C H 0.809725 1.015913 0.496967 0.057 Uiso 1 1 calc R U . . .
C49 C 0.70407(18) 0.83710(15) 0.40821(8) 0.0386(4) Uani 1 1 d . . . . .
H49A H 0.784672 0.854143 0.420905 0.058 Uiso 1 1 calc R U . . .
H49B H 0.691795 0.871138 0.373318 0.058 Uiso 1 1 calc R U . . .
H49C H 0.661172 0.760783 0.394690 0.058 Uiso 1 1 calc R U . . .
N3 N 0.53861(9) 0.63689(9) 0.61412(5) 0.0181(2) Uani 1 1 d . . . . .
C50 C 0.43424(11) 0.55987(10) 0.57856(6) 0.0195(2) Uani 1 1 d . . . . .
C51 C 0.38751(12) 0.52949(11) 0.51380(6) 0.0230(3) Uani 1 1 d . . . . .
H51 H 0.427894 0.562661 0.484446 0.028 Uiso 1 1 calc R U . . .
C52 C 0.27984(13) 0.44895(12) 0.49440(7) 0.0271(3) Uani 1 1 d . . . . .
H52 H 0.246318 0.425285 0.450700 0.033 Uiso 1 1 calc R U . . .
C53 C 0.21929(13) 0.40163(12) 0.53772(7) 0.0288(3) Uani 1 1 d . . . . .
H53 H 0.144476 0.348531 0.522777 0.035 Uiso 1 1 calc R U . . .
C54 C 0.26565(12) 0.43024(12) 0.60192(7) 0.0251(3) Uani 1 1 d . . . . .
H54 H 0.224208 0.398181 0.631207 0.030 Uiso 1 1 calc R U . . .
C55 C 0.37597(12) 0.50829(11) 0.62150(6) 0.0204(3) Uani 1 1 d . . . . .
N4 N 0.44983(9) 0.55357(9) 0.68105(5) 0.0182(2) Uani 1 1 d . . . . .
C56 C 0.54594(11) 0.63059(10) 0.67515(6) 0.0177(2) Uani 1 1 d . . . . .
C57 C 0.43357(11) 0.52906(11) 0.74123(6) 0.0186(2) Uani 1 1 d . . . . .
C58 C 0.49537(11) 0.60832(10) 0.79531(6) 0.0179(2) Uani 1 1 d . . . . .
C59 C 0.47362(11) 0.58604(11) 0.85418(6) 0.0200(3) Uani 1 1 d . . . . .
C60 C 0.39900(12) 0.48433(11) 0.85588(7) 0.0232(3) Uani 1 1 d . . . . .
H60 H 0.384397 0.469392 0.895481 0.028 Uiso 1 1 calc R U . . .
C61 C 0.34457(12) 0.40330(11) 0.80298(7) 0.0226(3) Uani 1 1 d . . . . .
C62 C 0.36258(12) 0.42738(11) 0.74501(7) 0.0216(3) Uani 1 1 d . . . . .
H62 H 0.326423 0.374404 0.707834 0.026 Uiso 1 1 calc R U . . .
C63 C 0.53406(13) 0.67075(12) 0.91456(7) 0.0240(3) Uani 1 1 d . . . . .
C64 C 0.51608(15) 0.77046(12) 0.90876(7) 0.0301(3) Uani 1 1 d . . . . .
H64A H 0.536263 0.792914 0.870124 0.045 Uiso 1 1 calc R U . . .
H64B H 0.563864 0.826513 0.945192 0.045 Uiso 1 1 calc R U . . .
H64C H 0.436631 0.755544 0.907247 0.045 Uiso 1 1 calc R U . . .
C65 C 0.66083(14) 0.69696(16) 0.92773(8) 0.0371(4) Uani 1 1 d . . . . .
H65A H 0.671396 0.633000 0.931610 0.056 Uiso 1 1 calc R U . . .
H65B H 0.699279 0.749288 0.966995 0.056 Uiso 1 1 calc R U . . .
H65C H 0.692634 0.725288 0.892964 0.056 Uiso 1 1 calc R U . . .
C66 C 0.48915(17) 0.63377(14) 0.97201(7) 0.0368(4) Uani 1 1 d . . . . .
H66A H 0.407087 0.610561 0.963272 0.055 Uiso 1 1 calc R U . . .
H66B H 0.524589 0.691962 1.008653 0.055 Uiso 1 1 calc R U . . .
H66C H 0.507153 0.575204 0.980712 0.055 Uiso 1 1 calc R U . . .
C67 C 0.26901(14) 0.29171(12) 0.80924(8) 0.0317(3) Uani 1 1 d D . . . .
C68 C 0.3283(3) 0.2572(3) 0.8612(2) 0.0504(8) Uani 0.566(5) 1 d D . P A 1
H68A H 0.280005 0.184840 0.863212 0.076 Uiso 0.566(5) 1 calc R U P A 1
H68B H 0.343045 0.303782 0.901592 0.076 Uiso 0.566(5) 1 calc R U P A 1
H68C H 0.399920 0.260727 0.852122 0.076 Uiso 0.566(5) 1 calc R U P A 1
C69 C 0.1620(4) 0.2940(3) 0.8322(2) 0.0504(8) Uani 0.566(5) 1 d D . P A 1
H69A H 0.112684 0.223277 0.836453 0.076 Uiso 0.566(5) 1 calc R U P A 1
H69B H 0.120522 0.317804 0.801405 0.076 Uiso 0.566(5) 1 calc R U P A 1
H69C H 0.186410 0.342378 0.873039 0.076 Uiso 0.566(5) 1 calc R U P A 1
C70 C 0.2277(4) 0.2125(3) 0.75059(19) 0.0504(8) Uani 0.566(5) 1 d D U P A 1
H70A H 0.291836 0.205687 0.736493 0.076 Uiso 0.566(5) 1 calc R U P A 1
H70B H 0.186857 0.234193 0.718175 0.076 Uiso 0.566(5) 1 calc R U P A 1
H70C H 0.176784 0.144679 0.757963 0.076 Uiso 0.566(5) 1 calc R U P A 1
C68A C 0.3459(5) 0.2344(4) 0.8183(3) 0.0625(13) Uani 0.434(5) 1 d D . P A 2
H68D H 0.366297 0.218597 0.778409 0.094 Uiso 0.434(5) 1 calc R U P A 2
H68E H 0.305987 0.168822 0.831961 0.094 Uiso 0.434(5) 1 calc R U P A 2
H68F H 0.414585 0.279360 0.850310 0.094 Uiso 0.434(5) 1 calc R U P A 2
C69A C 0.2171(5) 0.2891(4) 0.8618(3) 0.0625(13) Uani 0.434(5) 1 d D . P A 2
H69D H 0.160933 0.217410 0.859289 0.094 Uiso 0.434(5) 1 calc R U P A 2
H69E H 0.179959 0.336874 0.861474 0.094 Uiso 0.434(5) 1 calc R U P A 2
H69F H 0.274804 0.311142 0.900898 0.094 Uiso 0.434(5) 1 calc R U P A 2
C70A C 0.1812(6) 0.2346(5) 0.7483(3) 0.0625(13) Uani 0.434(5) 1 d D . P A 2
H70D H 0.219140 0.230311 0.713701 0.094 Uiso 0.434(5) 1 calc R U P A 2
H70E H 0.135033 0.273240 0.739402 0.094 Uiso 0.434(5) 1 calc R U P A 2
H70F H 0.132633 0.163593 0.752382 0.094 Uiso 0.434(5) 1 calc R U P A 2
O4 O 0.57188(8) 0.70316(7) 0.79138(4) 0.01754(18) 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'
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'
Cl Cl 0.1484 0.1585 '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 O4 89.80(5) . . ?
O1 Si1 O3 89.69(5) . . ?
O4 Si1 O3 174.59(5) . . ?
O1 Si1 O2 174.83(5) . . ?
O4 Si1 O2 90.21(5) . . ?
O3 Si1 O2 90.79(5) . . ?
O1 Si1 C56 94.06(5) . . ?
O4 Si1 C56 87.60(5) . . ?
O3 Si1 C56 87.06(5) . . ?
O2 Si1 C56 91.10(5) . . ?
O1 Si1 C21 87.47(5) . . ?
O4 Si1 C21 93.89(5) . . ?
O3 Si1 C21 91.47(5) . . ?
O2 Si1 C21 87.38(5) . . ?
C56 Si1 C21 177.87(6) . . ?
C1 O1 Si1 124.48(9) . . ?
O1 C1 C6 121.71(12) . . ?
O1 C1 C2 120.19(13) . . ?
C6 C1 C2 118.08(13) . . ?
C3 C2 C1 118.04(15) . . ?
C3 C2 C7 121.90(14) . . ?
C1 C2 C7 120.05(13) . . ?
C2 C3 C4 123.72(15) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.39(14) . . ?
C5 C4 C11 121.82(17) . . ?
C3 C4 C11 120.77(16) . . ?
C4 C5 C6 120.65(15) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 121.67(14) . . ?
C5 C6 N1 119.63(13) . . ?
C1 C6 N1 118.65(12) . . ?
C2 C7 C8 109.93(15) . . ?
C2 C7 C9 109.59(15) . . ?
C8 C7 C9 110.74(16) . . ?
C2 C7 C10 111.89(15) . . ?
C8 C7 C10 107.49(17) . . ?
C9 C7 C10 107.16(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 107.4(2) . . ?
C13 C11 C12 108.7(2) . . ?
C14 C11 C12 111.0(2) . . ?
C13 C11 C4 111.69(17) . . ?
C14 C11 C4 110.01(17) . . ?
C12 C11 C4 108.05(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 N1 C15 109.07(12) . . ?
C21 N1 C6 121.28(11) . . ?
C15 N1 C6 129.62(12) . . ?
C20 C15 C16 120.51(14) . . ?
C20 C15 N1 106.30(12) . . ?
C16 C15 N1 133.19(14) . . ?
C17 C16 C15 117.14(15) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C17 C18 121.99(15) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 121.43(15) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 116.86(15) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
C19 C20 C15 121.93(14) . . ?
C19 C20 N2 131.76(14) . . ?
C15 C20 N2 106.27(12) . . ?
C21 N2 C20 109.65(12) . . ?
C21 N2 C22 121.47(11) . . ?
C20 N2 C22 128.84(12) . . ?
N2 C21 N1 108.65(12) . . ?
N2 C21 Si1 125.47(10) . . ?
N1 C21 Si1 125.77(10) . . ?
C27 C22 C23 122.34(13) . . ?
C27 C22 N2 119.54(12) . . ?
C23 C22 N2 118.00(12) . . ?
O2 C23 C22 120.64(12) . . ?
O2 C23 C24 121.60(12) . . ?
C22 C23 C24 117.75(12) . . ?
C25 C24 C23 117.85(13) . . ?
C25 C24 C28 120.73(13) . . ?
C23 C24 C28 121.41(12) . . ?
C24 C25 C26 124.22(13) . . ?
C24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C27 C26 C25 117.30(13) . . ?
C27 C26 C32 123.28(14) . . ?
C25 C26 C32 119.42(14) . . ?
C26 C27 C22 120.18(13) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C30 C28 C29 110.19(13) . . ?
C30 C28 C31 107.04(14) . . ?
C29 C28 C31 107.79(13) . . ?
C30 C28 C24 110.68(12) . . ?
C29 C28 C24 109.16(13) . . ?
C31 C28 C24 111.93(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 C33 112.02(14) . . ?
C26 C32 C34 108.85(13) . . ?
C33 C32 C34 108.80(16) . . ?
C26 C32 C35 109.15(14) . . ?
C33 C32 C35 108.33(15) . . ?
C34 C32 C35 109.66(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 O2 Si1 122.37(8) . . ?
C36 O3 Si1 123.62(9) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C41 121.01(12) . . ?
O3 C36 C37 121.14(12) . . ?
C41 C36 C37 117.83(12) . . ?
C38 C37 C36 117.77(13) . . ?
C38 C37 C42 121.79(13) . . ?
C36 C37 C42 120.44(13) . . ?
C37 C38 C39 123.86(14) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C40 C39 C38 117.25(13) . . ?
C40 C39 C46 122.78(13) . . ?
C38 C39 C46 119.97(13) . . ?
C39 C40 C41 120.20(13) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 121.83(13) . . ?
C40 C41 N3 119.87(12) . . ?
C36 C41 N3 118.19(12) . . ?
C43 C42 C37 110.39(13) . . ?
C43 C42 C45 107.49(14) . . ?
C37 C42 C45 111.75(13) . . ?
C43 C42 C44 110.26(14) . . ?
C37 C42 C44 109.65(13) . . ?
C45 C42 C44 107.24(14) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C39 111.85(13) . . ?
C47 C46 C49 109.16(14) . . ?
C39 C46 C49 109.41(13) . . ?
C47 C46 C48 107.41(14) . . ?
C39 C46 C48 109.35(13) . . ?
C49 C46 C48 109.62(14) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C56 N3 C50 109.29(11) . . ?
C56 N3 C41 121.50(11) . . ?
C50 N3 C41 129.18(11) . . ?
C51 C50 C55 121.25(13) . . ?
C51 C50 N3 132.35(13) . . ?
C55 C50 N3 106.38(11) . . ?
C52 C51 C50 117.09(14) . . ?
C52 C51 H51 121.5 . . ?
C50 C51 H51 121.5 . . ?
C51 C52 C53 121.48(13) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 121.74(14) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 116.95(14) . . ?
C53 C54 H54 121.5 . . ?
C55 C54 H54 121.5 . . ?
C54 C55 C50 121.29(13) . . ?
C54 C55 N4 132.60(13) . . ?
C50 C55 N4 106.10(11) . . ?
C56 N4 C55 109.32(11) . . ?
C56 N4 C57 121.24(11) . . ?
C55 N4 C57 129.43(11) . . ?
N4 C56 N3 108.85(11) . . ?
N4 C56 Si1 126.12(10) . . ?
N3 C56 Si1 124.95(10) . . ?
C62 C57 C58 122.01(12) . . ?
C62 C57 N4 119.73(12) . . ?
C58 C57 N4 118.18(12) . . ?
O4 C58 C57 121.42(12) . . ?
O4 C58 C59 120.60(12) . . ?
C57 C58 C59 117.97(12) . . ?
C60 C59 C58 118.06(13) . . ?
C60 C59 C63 121.37(12) . . ?
C58 C59 C63 120.54(12) . . ?
C61 C60 C59 123.97(13) . . ?
C61 C60 H60 118.0 . . ?
C59 C60 H60 118.0 . . ?
C62 C61 C60 117.44(13) . . ?
C62 C61 C67 121.72(13) . . ?
C60 C61 C67 120.84(13) . . ?
C61 C62 C57 120.18(13) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C59 C63 C64 111.07(12) . . ?
C59 C63 C65 109.25(12) . . ?
C64 C63 C65 110.12(14) . . ?
C59 C63 C66 111.94(13) . . ?
C64 C63 C66 106.51(13) . . ?
C65 C63 C66 107.87(14) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69A C67 C70A 111.1(4) . . ?
C70 C67 C68 110.4(3) . . ?
C69A C67 C68A 108.1(4) . . ?
C70A C67 C68A 107.8(4) . . ?
C69A C67 C61 113.6(2) . . ?
C70 C67 C61 114.56(19) . . ?
C70A C67 C61 109.5(2) . . ?
C68 C67 C61 110.78(17) . . ?
C68A C67 C61 106.4(2) . . ?
C70 C67 C69 107.3(3) . . ?
C68 C67 C69 104.9(2) . . ?
C61 C67 C69 108.37(17) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67 C69A H69D 109.5 . . ?
C67 C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C67 C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67 C70A H70D 109.5 . . ?
C67 C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C67 C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C58 O4 Si1 123.93(8) . . ?
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 1.7701(10) . ?
Si1 O4 1.7711(10) . ?
Si1 O3 1.7851(10) . ?
Si1 O2 1.7864(10) . ?
Si1 C56 1.9066(14) . ?
Si1 C21 1.9082(14) . ?
O1 C1 1.3426(16) . ?
C1 C6 1.407(2) . ?
C1 C2 1.417(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.531(2) . ?
C3 C4 1.399(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 C11 1.537(2) . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 N1 1.4306(18) . ?
C7 C8 1.537(3) . ?
C7 C9 1.538(3) . ?
C7 C10 1.540(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.528(3) . ?
C11 C14 1.534(3) . ?
C11 C12 1.534(3) . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 C21 1.3520(17) . ?
N1 C15 1.4077(18) . ?
C15 C20 1.400(2) . ?
C15 C16 1.4025(19) . ?
C16 C17 1.385(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(2) . ?
C19 H19 0.9500 . ?
C20 N2 1.4024(17) . ?
N2 C21 1.3421(17) . ?
N2 C22 1.4321(17) . ?
C22 C27 1.3923(19) . ?
C22 C23 1.4054(18) . ?
C23 O2 1.3490(16) . ?
C23 C24 1.4180(19) . ?
C24 C25 1.390(2) . ?
C24 C28 1.5397(19) . ?
C25 C26 1.398(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(2) . ?
C26 C32 1.531(2) . ?
C27 H27 0.9500 . ?
C28 C30 1.537(2) . ?
C28 C29 1.539(2) . ?
C28 C31 1.539(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.534(3) . ?
C32 C34 1.534(2) . ?
C32 C35 1.536(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O3 C36 1.3432(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.4070(19) . ?
C36 C37 1.4154(19) . ?
C37 C38 1.392(2) . ?
C37 C42 1.538(2) . ?
C38 C39 1.402(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(2) . ?
C39 C46 1.534(2) . ?
C40 C41 1.3929(19) . ?
C40 H40 0.9500 . ?
C41 N3 1.4329(17) . ?
C42 C43 1.536(2) . ?
C42 C45 1.539(2) . ?
C42 C44 1.543(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.526(2) . ?
C46 C49 1.537(2) . ?
C46 C48 1.537(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N3 C56 1.3453(17) . ?
N3 C50 1.4045(17) . ?
C50 C51 1.3995(18) . ?
C50 C55 1.401(2) . ?
C51 C52 1.385(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.400(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.3960(19) . ?
C54 H54 0.9500 . ?
C55 N4 1.4078(16) . ?
N4 C56 1.3448(17) . ?
N4 C57 1.4332(17) . ?
C57 C62 1.3938(19) . ?
C57 C58 1.4086(18) . ?
C58 O4 1.3464(16) . ?
C58 C59 1.4127(19) . ?
C59 C60 1.395(2) . ?
C59 C63 1.5357(19) . ?
C60 C61 1.394(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(2) . ?
C61 C67 1.536(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.537(2) . ?
C63 C65 1.537(2) . ?
C63 C66 1.537(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69A 1.428(6) . ?
C67 C70 1.468(4) . ?
C67 C70A 1.520(6) . ?
C67 C68 1.523(4) . ?
C67 C68A 1.535(6) . ?
C67 C69 1.583(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
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
O4 Si1 O1 C1 -143.08(11) . . . . ?
O3 Si1 O1 C1 42.31(11) . . . . ?
C56 Si1 O1 C1 129.34(11) . . . . ?
C21 Si1 O1 C1 -49.18(11) . . . . ?
Si1 O1 C1 C6 40.39(18) . . . . ?
Si1 O1 C1 C2 -140.80(12) . . . . ?
O1 C1 C2 C3 177.12(14) . . . . ?
C6 C1 C2 C3 -4.0(2) . . . . ?
O1 C1 C2 C7 -1.8(2) . . . . ?
C6 C1 C2 C7 177.09(14) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C7 C2 C3 C4 177.27(16) . . . . ?
C2 C3 C4 C5 3.6(3) . . . . ?
C2 C3 C4 C11 -177.78(17) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C11 C4 C5 C6 -178.48(16) . . . . ?
C4 C5 C6 C1 -5.9(2) . . . . ?
C4 C5 C6 N1 176.90(14) . . . . ?
O1 C1 C6 C5 -173.39(13) . . . . ?
C2 C1 C6 C5 7.8(2) . . . . ?
O1 C1 C6 N1 3.9(2) . . . . ?
C2 C1 C6 N1 -174.96(13) . . . . ?
C3 C2 C7 C8 123.30(17) . . . . ?
C1 C2 C7 C8 -57.87(19) . . . . ?
C3 C2 C7 C9 -114.76(18) . . . . ?
C1 C2 C7 C9 64.1(2) . . . . ?
C3 C2 C7 C10 4.0(2) . . . . ?
C1 C2 C7 C10 -177.22(17) . . . . ?
C5 C4 C11 C13 -12.3(3) . . . . ?
C3 C4 C11 C13 169.13(17) . . . . ?
C5 C4 C11 C14 -131.5(2) . . . . ?
C3 C4 C11 C14 50.0(3) . . . . ?
C5 C4 C11 C12 107.2(2) . . . . ?
C3 C4 C11 C12 -71.3(3) . . . . ?
C5 C6 N1 C21 155.95(14) . . . . ?
C1 C6 N1 C21 -21.4(2) . . . . ?
C5 C6 N1 C15 -22.2(2) . . . . ?
C1 C6 N1 C15 160.51(14) . . . . ?
C21 N1 C15 C20 -1.30(16) . . . . ?
C6 N1 C15 C20 177.00(14) . . . . ?
C21 N1 C15 C16 178.23(17) . . . . ?
C6 N1 C15 C16 -3.5(3) . . . . ?
C20 C15 C16 C17 -2.7(2) . . . . ?
N1 C15 C16 C17 177.84(16) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 2.3(3) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C15 -2.9(2) . . . . ?
C18 C19 C20 N2 179.69(16) . . . . ?
C16 C15 C20 C19 4.6(2) . . . . ?
N1 C15 C20 C19 -175.83(14) . . . . ?
C16 C15 C20 N2 -177.40(14) . . . . ?
N1 C15 C20 N2 2.20(16) . . . . ?
C19 C20 N2 C21 175.35(16) . . . . ?
C15 C20 N2 C21 -2.40(16) . . . . ?
C19 C20 N2 C22 -6.9(3) . . . . ?
C15 C20 N2 C22 175.33(13) . . . . ?
C20 N2 C21 N1 1.62(16) . . . . ?
C22 N2 C21 N1 -176.31(12) . . . . ?
C20 N2 C21 Si1 -174.81(10) . . . . ?
C22 N2 C21 Si1 7.26(19) . . . . ?
C15 N1 C21 N2 -0.19(16) . . . . ?
C6 N1 C21 N2 -178.66(12) . . . . ?
C15 N1 C21 Si1 176.23(10) . . . . ?
C6 N1 C21 Si1 -2.24(19) . . . . ?
C21 N2 C22 C27 148.49(14) . . . . ?
C20 N2 C22 C27 -29.0(2) . . . . ?
C21 N2 C22 C23 -27.64(19) . . . . ?
C20 N2 C22 C23 154.87(14) . . . . ?
C27 C22 C23 O2 -174.37(13) . . . . ?
N2 C22 C23 O2 1.64(19) . . . . ?
C27 C22 C23 C24 6.7(2) . . . . ?
N2 C22 C23 C24 -177.27(12) . . . . ?
O2 C23 C24 C25 177.37(13) . . . . ?
C22 C23 C24 C25 -3.7(2) . . . . ?
O2 C23 C24 C28 -3.5(2) . . . . ?
C22 C23 C24 C28 175.40(13) . . . . ?
C23 C24 C25 C26 -1.5(2) . . . . ?
C28 C24 C25 C26 179.33(14) . . . . ?
C24 C25 C26 C27 4.0(2) . . . . ?
C24 C25 C26 C32 -175.91(15) . . . . ?
C25 C26 C27 C22 -1.0(2) . . . . ?
C32 C26 C27 C22 178.86(14) . . . . ?
C23 C22 C27 C26 -4.3(2) . . . . ?
N2 C22 C27 C26 179.71(13) . . . . ?
C25 C24 C28 C30 -119.87(15) . . . . ?
C23 C24 C28 C30 61.02(18) . . . . ?
C25 C24 C28 C29 118.68(15) . . . . ?
C23 C24 C28 C29 -60.43(18) . . . . ?
C25 C24 C28 C31 -0.6(2) . . . . ?
C23 C24 C28 C31 -179.67(15) . . . . ?
C27 C26 C32 C33 -4.4(2) . . . . ?
C25 C26 C32 C33 175.51(16) . . . . ?
C27 C26 C32 C34 115.99(18) . . . . ?
C25 C26 C32 C34 -64.1(2) . . . . ?
C27 C26 C32 C35 -124.35(17) . . . . ?
C25 C26 C32 C35 55.53(19) . . . . ?
C22 C23 O2 Si1 46.62(16) . . . . ?
C24 C23 O2 Si1 -134.51(11) . . . . ?
O4 Si1 O2 C23 41.68(10) . . . . ?
O3 Si1 O2 C23 -143.64(10) . . . . ?
C56 Si1 O2 C23 129.28(10) . . . . ?
C21 Si1 O2 C23 -52.21(10) . . . . ?
O1 Si1 O3 C36 145.69(10) . . . . ?
O2 Si1 O3 C36 -39.46(10) . . . . ?
C56 Si1 O3 C36 51.61(11) . . . . ?
C21 Si1 O3 C36 -126.85(11) . . . . ?
Si1 O3 C36 C41 -40.22(16) . . . . ?
Si1 O3 C36 C37 141.21(11) . . . . ?
O3 C36 C37 C38 -171.88(13) . . . . ?
C41 C36 C37 C38 9.5(2) . . . . ?
O3 C36 C37 C42 8.2(2) . . . . ?
C41 C36 C37 C42 -170.41(13) . . . . ?
C36 C37 C38 C39 0.0(2) . . . . ?
C42 C37 C38 C39 179.89(14) . . . . ?
C37 C38 C39 C40 -6.7(2) . . . . ?
C37 C38 C39 C46 172.80(14) . . . . ?
C38 C39 C40 C41 3.6(2) . . . . ?
C46 C39 C40 C41 -175.85(13) . . . . ?
C39 C40 C41 C36 6.1(2) . . . . ?
C39 C40 C41 N3 -177.86(12) . . . . ?
O3 C36 C41 C40 168.64(12) . . . . ?
C37 C36 C41 C40 -12.7(2) . . . . ?
O3 C36 C41 N3 -7.50(19) . . . . ?
C37 C36 C41 N3 171.12(12) . . . . ?
C38 C37 C42 C43 113.41(16) . . . . ?
C36 C37 C42 C43 -66.68(18) . . . . ?
C38 C37 C42 C45 -6.2(2) . . . . ?
C36 C37 C42 C45 173.75(15) . . . . ?
C38 C37 C42 C44 -124.93(15) . . . . ?
C36 C37 C42 C44 54.98(18) . . . . ?
C40 C39 C46 C47 9.6(2) . . . . ?
C38 C39 C46 C47 -169.80(14) . . . . ?
C40 C39 C46 C49 -111.43(17) . . . . ?
C38 C39 C46 C49 69.12(18) . . . . ?
C40 C39 C46 C48 128.50(16) . . . . ?
C38 C39 C46 C48 -50.95(19) . . . . ?
C40 C41 N3 C56 -150.15(13) . . . . ?
C36 C41 N3 C56 26.07(18) . . . . ?
C40 C41 N3 C50 27.9(2) . . . . ?
C36 C41 N3 C50 -155.83(13) . . . . ?
C56 N3 C50 C51 -176.07(15) . . . . ?
C41 N3 C50 C51 5.6(2) . . . . ?
C56 N3 C50 C55 2.13(15) . . . . ?
C41 N3 C50 C55 -176.16(12) . . . . ?
C55 C50 C51 C52 2.2(2) . . . . ?
N3 C50 C51 C52 -179.78(14) . . . . ?
C50 C51 C52 C53 1.5(2) . . . . ?
C51 C52 C53 C54 -2.5(2) . . . . ?
C52 C53 C54 C55 -0.3(2) . . . . ?
C53 C54 C55 C50 4.0(2) . . . . ?
C53 C54 C55 N4 -177.48(15) . . . . ?
C51 C50 C55 C54 -5.1(2) . . . . ?
N3 C50 C55 C54 176.45(13) . . . . ?
C51 C50 C55 N4 176.01(12) . . . . ?
N3 C50 C55 N4 -2.43(14) . . . . ?
C54 C55 N4 C56 -176.75(15) . . . . ?
C50 C55 N4 C56 1.95(15) . . . . ?
C54 C55 N4 C57 2.4(2) . . . . ?
C50 C55 N4 C57 -178.93(12) . . . . ?
C55 N4 C56 N3 -0.65(15) . . . . ?
C57 N4 C56 N3 -179.86(11) . . . . ?
C55 N4 C56 Si1 176.13(10) . . . . ?
C57 N4 C56 Si1 -3.07(18) . . . . ?
C50 N3 C56 N4 -0.93(15) . . . . ?
C41 N3 C56 N4 177.51(11) . . . . ?
C50 N3 C56 Si1 -177.76(9) . . . . ?
C41 N3 C56 Si1 0.68(18) . . . . ?
C56 N4 C57 C62 -152.14(13) . . . . ?
C55 N4 C57 C62 28.8(2) . . . . ?
C56 N4 C57 C58 24.56(18) . . . . ?
C55 N4 C57 C58 -154.47(13) . . . . ?
C62 C57 C58 O4 173.43(12) . . . . ?
N4 C57 C58 O4 -3.19(18) . . . . ?
C62 C57 C58 C59 -7.5(2) . . . . ?
N4 C57 C58 C59 175.91(11) . . . . ?
O4 C58 C59 C60 -175.85(12) . . . . ?
C57 C58 C59 C60 5.03(19) . . . . ?
O4 C58 C59 C63 2.00(19) . . . . ?
C57 C58 C59 C63 -177.12(12) . . . . ?
C58 C59 C60 C61 0.0(2) . . . . ?
C63 C59 C60 C61 -177.82(14) . . . . ?
C59 C60 C61 C62 -2.9(2) . . . . ?
C59 C60 C61 C67 176.35(14) . . . . ?
C60 C61 C62 C57 0.6(2) . . . . ?
C67 C61 C62 C57 -178.67(13) . . . . ?
C58 C57 C62 C61 4.7(2) . . . . ?
N4 C57 C62 C61 -178.78(12) . . . . ?
C60 C59 C63 C64 -127.10(14) . . . . ?
C58 C59 C63 C64 55.12(17) . . . . ?
C60 C59 C63 C65 111.23(16) . . . . ?
C58 C59 C63 C65 -66.55(17) . . . . ?
C60 C59 C63 C66 -8.2(2) . . . . ?
C58 C59 C63 C66 174.04(13) . . . . ?
C62 C61 C67 C69A -151.9(4) . . . . ?
C60 C61 C67 C69A 28.9(4) . . . . ?
C62 C61 C67 C70 5.7(3) . . . . ?
C60 C61 C67 C70 -173.5(3) . . . . ?
C62 C61 C67 C70A -27.0(4) . . . . ?
C60 C61 C67 C70A 153.8(3) . . . . ?
C62 C61 C67 C68 131.3(2) . . . . ?
C60 C61 C67 C68 -47.9(3) . . . . ?
C62 C61 C67 C68A 89.3(3) . . . . ?
C60 C61 C67 C68A -89.9(3) . . . . ?
C62 C61 C67 C69 -114.1(2) . . . . ?
C60 C61 C67 C69 66.7(2) . . . . ?
C57 C58 O4 Si1 -42.50(16) . . . . ?
C59 C58 O4 Si1 138.42(11) . . . . ?
O1 Si1 O4 C58 -44.52(10) . . . . ?
O2 Si1 O4 C58 140.65(10) . . . . ?
C56 Si1 O4 C58 49.55(10) . . . . ?
C21 Si1 O4 C58 -131.97(10) . . . . ?
