#------------------------------------------------------------------------------
#$Date: 2022-05-11 01:54:13 +0300 (Wed, 11 May 2022) $
#$Revision: 275310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710232.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_7710232
loop_
_publ_author_name
'Garg, Palak'
'Dange, Deepak'
'Jiang, Yixiao'
'Jones, Cameron'
_publ_section_title
;
 Facile activation of inert small molecules using a 1,2-disilylene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00721E
_journal_year                    2022
_chemical_formula_sum            'C76.5 H108 N4 Si2'
_chemical_formula_weight         1139.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.5510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7199(2)
_cell_length_b                   18.54620(10)
_cell_length_c                   19.8655(2)
_cell_measurement_reflns_used    31672
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.4470
_cell_measurement_theta_min      4.4750
_cell_volume                     7442.82(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76386
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_min         6.325
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       block
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         13804
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0658
_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)+(0.1277P)²+4.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12125
_reflns_number_total             13804
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00721e2.cif
_cod_data_source_block           Cj1517
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C76.50 H108 N4 Si2'
_cod_database_code               7710232
_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.
;
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.21255(3) 0.46061(3) 0.46524(3) 0.03106(16) Uani 1 1 d . . . . .
N1 N 0.15793(8) 0.36582(10) 0.37201(10) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.20481(11) 0.40148(13) 0.53815(12) 0.0351(5) Uani 1 1 d . . . . .
H1A H 0.165990 0.414281 0.550524 0.042 Uiso 1 1 calc R U . . .
H1B H 0.203110 0.349685 0.525550 0.042 Uiso 1 1 calc R U . . .
Si2 Si 0.29674(3) 0.51155(3) 0.56746(3) 0.03045(16) Uani 1 1 d . . . . .
N2 N 0.14374(9) 0.48337(9) 0.38531(9) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.27186(11) 0.42272(12) 0.59962(13) 0.0346(5) Uani 1 1 d . . . . .
H2A H 0.305878 0.385181 0.605653 0.041 Uiso 1 1 calc R U . . .
H2B H 0.265826 0.429363 0.646269 0.041 Uiso 1 1 calc R U . . .
N3 N 0.31670(8) 0.58569(9) 0.62948(9) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.34606(11) 0.49119(12) 0.51020(13) 0.0335(5) Uani 1 1 d . . . . .
H3A H 0.354649 0.534826 0.486301 0.040 Uiso 1 1 calc R U . . .
H3B H 0.388378 0.466797 0.537835 0.040 Uiso 1 1 calc R U . . .
N4 N 0.40110(8) 0.51029(9) 0.68017(9) 0.0252(4) Uani 1 1 d . . . . .
C4 C 0.29521(11) 0.43925(12) 0.45539(13) 0.0335(5) Uani 1 1 d . . . . .
H4A H 0.307790 0.388243 0.467692 0.040 Uiso 1 1 calc R U . . .
H4B H 0.292608 0.448595 0.405351 0.040 Uiso 1 1 calc R U . . .
C5 C 0.14043(11) 0.29485(12) 0.34425(13) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.09142(11) 0.25653(13) 0.35980(13) 0.0357(5) Uani 1 1 d . . . . .
C7 C 0.07510(13) 0.18714(14) 0.33102(16) 0.0450(6) Uani 1 1 d . . . . .
H7 H 0.041294 0.161016 0.340036 0.054 Uiso 1 1 calc R U . . .
C8 C 0.10705(16) 0.15585(14) 0.28984(19) 0.0561(7) Uani 1 1 d . . . . .
H8 H 0.094357 0.109267 0.269602 0.067 Uiso 1 1 calc R U . . .
C9 C 0.15767(15) 0.19263(15) 0.27817(19) 0.0547(7) Uani 1 1 d . . . . .
H9 H 0.180476 0.170320 0.251068 0.066 Uiso 1 1 calc R U . . .
C10 C 0.17571(13) 0.26182(13) 0.30552(15) 0.0424(6) Uani 1 1 d . . . . .
C11 C 0.23403(13) 0.29997(15) 0.29615(16) 0.0468(6) Uani 1 1 d . . . . .
H11 H 0.230215 0.352536 0.305128 0.056 Uiso 1 1 calc R U . . .
C12 C 0.29818(14) 0.27236(17) 0.35395(18) 0.0537(7) Uani 1 1 d . . . . .
H12A H 0.305570 0.222159 0.343493 0.081 Uiso 1 1 calc R U . . .
H12B H 0.294589 0.275198 0.401638 0.081 Uiso 1 1 calc R U . . .
H12C H 0.335411 0.302069 0.353713 0.081 Uiso 1 1 calc R U . . .
C13 C 0.23602(15) 0.2920(2) 0.22092(18) 0.0596(8) Uani 1 1 d . . . . .
H13A H 0.243295 0.241331 0.212123 0.089 Uiso 1 1 calc R U . . .
H13B H 0.272167 0.321383 0.217221 0.089 Uiso 1 1 calc R U . . .
H13C H 0.193870 0.308296 0.184853 0.089 Uiso 1 1 calc R U . . .
C14 C 0.05661(12) 0.28763(14) 0.40700(14) 0.0395(5) Uani 1 1 d . . . . .
H14 H 0.075650 0.336562 0.423170 0.047 Uiso 1 1 calc R U . . .
C15 C -0.01780(13) 0.29709(18) 0.36370(18) 0.0541(7) Uani 1 1 d . . . . .
H15A H -0.024141 0.327990 0.321665 0.081 Uiso 1 1 calc R U . . .
H15B H -0.038786 0.319448 0.394550 0.081 Uiso 1 1 calc R U . . .
H15C H -0.037938 0.249848 0.347280 0.081 Uiso 1 1 calc R U . . .
C16 C 0.06864(17) 0.24233(18) 0.47433(17) 0.0600(8) Uani 1 1 d . . . . .
H16A H 0.052282 0.193257 0.460127 0.090 Uiso 1 1 calc R U . . .
H16B H 0.045205 0.263724 0.503218 0.090 Uiso 1 1 calc R U . . .
H16C H 0.116187 0.240766 0.503091 0.090 Uiso 1 1 calc R U . . .
C17 C 0.12298(10) 0.42208(11) 0.34306(12) 0.0289(4) Uani 1 1 d . . . . .
C18 C 0.06658(10) 0.42501(11) 0.27256(12) 0.0294(4) Uani 1 1 d . . . . .
C19 C 0.07265(12) 0.39261(14) 0.21195(13) 0.0396(5) Uani 1 1 d . . . . .
H19 H 0.112437 0.368120 0.216656 0.048 Uiso 1 1 calc R U . . .
C20 C 0.02157(12) 0.39557(14) 0.14500(13) 0.0412(6) Uani 1 1 d . . . . .
H20 H 0.027186 0.373222 0.104608 0.049 Uiso 1 1 calc R U . . .
C21 C -0.03789(11) 0.43056(12) 0.13542(12) 0.0313(5) Uani 1 1 d . . . . .
C22 C -0.04346(11) 0.46159(14) 0.19675(13) 0.0385(5) Uani 1 1 d . . . . .
H22 H -0.083495 0.485329 0.192426 0.046 Uiso 1 1 calc R U . . .
C23 C 0.00729(11) 0.45901(13) 0.26370(13) 0.0370(5) Uani 1 1 d . . . . .
H23 H 0.001458 0.480847 0.304213 0.044 Uiso 1 1 calc R U . . .
C24 C -0.09358(11) 0.43736(13) 0.06154(12) 0.0362(5) Uani 1 1 d . . . . .
C25 C -0.08213(13) 0.38974(17) 0.00441(14) 0.0485(6) Uani 1 1 d . . . . .
H25A H -0.041750 0.405259 -0.002560 0.073 Uiso 1 1 calc R U . . .
H25B H -0.119952 0.394022 -0.041411 0.073 Uiso 1 1 calc R U . . .
H25C H -0.077346 0.339423 0.020581 0.073 Uiso 1 1 calc R U . . .
C26 C -0.15979(13) 0.41550(18) 0.06688(15) 0.0526(7) Uani 1 1 d . . . . .
H26A H -0.194950 0.418398 0.018872 0.079 Uiso 1 1 calc R U . . .
H26B H -0.170023 0.448176 0.100117 0.079 Uiso 1 1 calc R U . . .
H26C H -0.156683 0.365983 0.085042 0.079 Uiso 1 1 calc R U . . .
C27 C -0.09723(18) 0.51638(17) 0.03693(18) 0.0647(9) Uani 1 1 d . . . . .
H27A H -0.054809 0.530470 0.033975 0.097 Uiso 1 1 calc R U . . .
H27B H -0.106733 0.547372 0.071881 0.097 Uiso 1 1 calc R U . . .
H27C H -0.132479 0.521656 -0.010763 0.097 Uiso 1 1 calc R U . . .
C28 C 0.12404(10) 0.55515(11) 0.35798(11) 0.0284(4) Uani 1 1 d . . . . .
C29 C 0.14774(11) 0.58506(12) 0.30717(12) 0.0334(5) Uani 1 1 d . . . . .
C30 C 0.12966(12) 0.65595(13) 0.28440(13) 0.0387(5) Uani 1 1 d . . . . .
H30 H 0.145140 0.677158 0.250033 0.046 Uiso 1 1 calc R U . . .
C31 C 0.08977(12) 0.69568(13) 0.31087(14) 0.0425(6) Uani 1 1 d . . . . .
H31 H 0.078523 0.743962 0.295196 0.051 Uiso 1 1 calc R U . . .
C32 C 0.06630(12) 0.66537(13) 0.35994(14) 0.0387(5) Uani 1 1 d . . . . .
H32 H 0.038541 0.693003 0.377508 0.046 Uiso 1 1 calc R U . . .
C33 C 0.08253(10) 0.59452(12) 0.38454(12) 0.0316(5) Uani 1 1 d . . . . .
C34 C 0.05587(11) 0.56339(13) 0.43935(13) 0.0335(5) Uani 1 1 d . . . . .
H34 H 0.062959 0.510041 0.441193 0.040 Uiso 1 1 calc R U . . .
C35 C -0.01853(12) 0.57720(15) 0.41913(15) 0.0438(6) Uani 1 1 d . . . . .
H35A H -0.026423 0.629152 0.420098 0.066 Uiso 1 1 calc R U . . .
H35B H -0.033742 0.552808 0.453960 0.066 Uiso 1 1 calc R U . . .
H35C H -0.042888 0.558453 0.370441 0.066 Uiso 1 1 calc R U . . .
C36 C 0.09454(13) 0.59369(15) 0.51417(13) 0.0433(6) Uani 1 1 d . . . . .
H36A H 0.141443 0.581243 0.528152 0.065 Uiso 1 1 calc R U . . .
H36B H 0.077408 0.573105 0.549249 0.065 Uiso 1 1 calc R U . . .
H36C H 0.089685 0.646257 0.513317 0.065 Uiso 1 1 calc R U . . .
C37 C 0.19322(13) 0.54457(13) 0.27776(13) 0.0390(5) Uani 1 1 d . . . . .
H37 H 0.196560 0.493697 0.295445 0.047 Uiso 1 1 calc R U . . .
C38 C 0.1658(2) 0.54263(17) 0.19449(15) 0.0634(9) Uani 1 1 d . . . . .
H38A H 0.119566 0.526550 0.176833 0.095 Uiso 1 1 calc R U . . .
H38B H 0.192069 0.509104 0.177875 0.095 Uiso 1 1 calc R U . . .
H38C H 0.168194 0.590991 0.175750 0.095 Uiso 1 1 calc R U . . .
C39 C 0.26277(15) 0.57681(16) 0.30624(18) 0.0534(7) Uani 1 1 d . . . . .
H39A H 0.260899 0.626871 0.289812 0.080 Uiso 1 1 calc R U . . .
H39B H 0.291528 0.548760 0.287916 0.080 Uiso 1 1 calc R U . . .
H39C H 0.280509 0.575493 0.359261 0.080 Uiso 1 1 calc R U . . .
C40 C 0.27152(9) 0.64170(11) 0.63167(10) 0.0241(4) Uani 1 1 d . . . . .
C41 C 0.23760(10) 0.63634(12) 0.67989(11) 0.0284(4) Uani 1 1 d . . . . .
C42 C 0.19253(11) 0.69044(13) 0.67823(12) 0.0330(5) Uani 1 1 d . . . . .
H42 H 0.169564 0.688078 0.710679 0.040 Uiso 1 1 calc R U . . .
C43 C 0.18062(11) 0.74732(12) 0.63045(13) 0.0349(5) Uani 1 1 d . . . . .
H43 H 0.148895 0.783023 0.629311 0.042 Uiso 1 1 calc R U . . .
C44 C 0.21492(11) 0.75232(12) 0.58419(12) 0.0319(5) Uani 1 1 d . . . . .
H44 H 0.206808 0.792002 0.551846 0.038 Uiso 1 1 calc R U . . .
C45 C 0.26124(10) 0.70018(11) 0.58409(11) 0.0255(4) Uani 1 1 d . . . . .
C46 C 0.29774(10) 0.70886(11) 0.53212(11) 0.0277(4) Uani 1 1 d . . . . .
H46 H 0.333970 0.672179 0.544760 0.033 Uiso 1 1 calc R U . . .
C47 C 0.25071(12) 0.69532(15) 0.45459(13) 0.0400(5) Uani 1 1 d . . . . .
H47A H 0.230744 0.647430 0.451253 0.060 Uiso 1 1 calc R U . . .
H47B H 0.275343 0.697807 0.422041 0.060 Uiso 1 1 calc R U . . .
H47C H 0.215815 0.732027 0.440612 0.060 Uiso 1 1 calc R U . . .
C48 C 0.32873(12) 0.78389(13) 0.53725(13) 0.0382(5) Uani 1 1 d . . . . .
H48A H 0.354576 0.785958 0.505926 0.057 Uiso 1 1 calc R U . . .
H48B H 0.357796 0.793351 0.587415 0.057 Uiso 1 1 calc R U . . .
H48C H 0.293627 0.820327 0.521678 0.057 Uiso 1 1 calc R U . . .
C49 C 0.24703(11) 0.57390(14) 0.73211(13) 0.0378(5) Uani 1 1 d . . . . .
H49 H 0.285001 0.544161 0.730872 0.045 Uiso 1 1 calc R U . . .
C50 C 0.18463(13) 0.52534(16) 0.70843(18) 0.0532(7) Uani 1 1 d . . . . .
H50A H 0.146579 0.553561 0.708728 0.080 Uiso 1 1 calc R U . . .
H50B H 0.192024 0.484761 0.742088 0.080 Uiso 1 1 calc R U . . .
H50C H 0.175809 0.506999 0.659505 0.080 Uiso 1 1 calc R U . . .
C51 C 0.26374(15) 0.6004(2) 0.80968(14) 0.0578(8) Uani 1 1 d . . . . .
H51A H 0.302376 0.632248 0.823257 0.087 Uiso 1 1 calc R U . . .
H51B H 0.273645 0.558948 0.842589 0.087 Uiso 1 1 calc R U . . .
H51C H 0.225898 0.626881 0.812938 0.087 Uiso 1 1 calc R U . . .
C52 C 0.37613(9) 0.57227(11) 0.68595(11) 0.0250(4) Uani 1 1 d . . . . .
C53 C 0.40455(9) 0.62558(11) 0.74480(11) 0.0256(4) Uani 1 1 d . . . . .
C54 C 0.40632(11) 0.69908(12) 0.73067(12) 0.0334(5) Uani 1 1 d . . . . .
H54 H 0.389633 0.715867 0.682101 0.040 Uiso 1 1 calc R U . . .
C55 C 0.43223(11) 0.74778(12) 0.78696(12) 0.0346(5) Uani 1 1 d . . . . .
H55 H 0.433616 0.797488 0.776054 0.041 Uiso 1 1 calc R U . . .
C56 C 0.45628(10) 0.72592(11) 0.85903(12) 0.0289(4) Uani 1 1 d . . . . .
C57 C 0.45498(12) 0.65233(12) 0.87197(12) 0.0326(5) Uani 1 1 d . . . . .
H57 H 0.471827 0.635382 0.920483 0.039 Uiso 1 1 calc R U . . .
C58 C 0.42987(11) 0.60315(11) 0.81623(12) 0.0310(5) Uani 1 1 d . . . . .
H58 H 0.429999 0.553261 0.827117 0.037 Uiso 1 1 calc R U . . .
C59 C 0.48228(11) 0.78186(12) 0.91971(12) 0.0330(5) Uani 1 1 d . . . . .
C60 C 0.42484(15) 0.83337(16) 0.91546(18) 0.0531(7) Uani 1 1 d . . . . .
H60A H 0.440785 0.869595 0.953910 0.080 Uiso 1 1 calc R U . . .
H60B H 0.388807 0.805656 0.921517 0.080 Uiso 1 1 calc R U . . .
H60C H 0.408580 0.857461 0.868252 0.080 Uiso 1 1 calc R U . . .
C61 C 0.53802(14) 0.82530(15) 0.91022(15) 0.0478(6) Uani 1 1 d . . . . .
H61A H 0.557174 0.857794 0.951594 0.072 Uiso 1 1 calc R U . . .
H61B H 0.520469 0.853661 0.865568 0.072 Uiso 1 1 calc R U . . .
H61C H 0.572311 0.792419 0.907399 0.072 Uiso 1 1 calc R U . . .
C62 C 0.50758(15) 0.74708(14) 0.99473(14) 0.0466(6) Uani 1 1 d . . . . .
H62A H 0.543560 0.713534 0.998499 0.070 Uiso 1 1 calc R U . . .
H62B H 0.471389 0.720796 1.002030 0.070 Uiso 1 1 calc R U . . .
H62C H 0.524023 0.784625 1.031762 0.070 Uiso 1 1 calc R U . . .
C63 C 0.46578(10) 0.48737(10) 0.72370(10) 0.0244(4) Uani 1 1 d . . . . .
C64 C 0.47287(11) 0.43125(11) 0.77384(11) 0.0297(4) Uani 1 1 d . . . . .
C65 C 0.53591(12) 0.40526(13) 0.81309(13) 0.0372(5) Uani 1 1 d . . . . .
H65 H 0.541020 0.367406 0.846942 0.045 Uiso 1 1 calc R U . . .
C66 C 0.59141(12) 0.43323(14) 0.80403(14) 0.0407(5) Uani 1 1 d . . . . .
H66 H 0.634216 0.415405 0.831951 0.049 Uiso 1 1 calc R U . . .
C67 C 0.58384(11) 0.48721(13) 0.75406(13) 0.0359(5) Uani 1 1 d . . . . .
H67 H 0.621959 0.506027 0.747554 0.043 Uiso 1 1 calc R U . . .
C68 C 0.52149(10) 0.51518(11) 0.71251(11) 0.0281(4) Uani 1 1 d . . . . .
C69 C 0.51652(11) 0.57329(12) 0.65720(12) 0.0319(5) Uani 1 1 d . . . . .
H69 H 0.468618 0.585110 0.631658 0.038 Uiso 1 1 calc R U . . .
C70 C 0.54358(14) 0.54637(14) 0.60072(14) 0.0429(6) Uani 1 1 d . . . . .
H70A H 0.590448 0.533867 0.624577 0.064 Uiso 1 1 calc R U . . .
H70B H 0.538908 0.584353 0.564877 0.064 Uiso 1 1 calc R U . . .
H70C H 0.518711 0.503636 0.576494 0.064 Uiso 1 1 calc R U . . .
C71 C 0.55200(14) 0.64197(14) 0.69399(16) 0.0466(6) Uani 1 1 d . . . . .
H71A H 0.534598 0.657306 0.730766 0.070 Uiso 1 1 calc R U . . .
H71B H 0.544597 0.680169 0.657771 0.070 Uiso 1 1 calc R U . . .
H71C H 0.599569 0.632473 0.717022 0.070 Uiso 1 1 calc R U . . .
C72 C 0.41281(12) 0.39841(13) 0.78370(13) 0.0372(5) Uani 1 1 d . . . . .
H72 H 0.373849 0.429824 0.757862 0.045 Uiso 1 1 calc R U . . .
C73 C 0.39898(15) 0.32438(15) 0.74913(17) 0.0510(7) Uani 1 1 d . . . . .
H73A H 0.394578 0.327958 0.698353 0.077 Uiso 1 1 calc R U . . .
H73B H 0.357790 0.305466 0.751763 0.077 Uiso 1 1 calc R U . . .
H73C H 0.435610 0.291842 0.774930 0.077 Uiso 1 1 calc R U . . .
C74 C 0.42046(19) 0.39487(19) 0.86318(17) 0.0626(8) Uani 1 1 d . . . . .
H74A H 0.454346 0.359147 0.888381 0.094 Uiso 1 1 calc R U . . .
H74B H 0.378174 0.380910 0.866554 0.094 Uiso 1 1 calc R U . . .
H74C H 0.433779 0.442270 0.885610 0.094 Uiso 1 1 calc R U . . .
C75 C 0.2586(4) 0.1819(5) 0.5310(6) 0.099(3) Uani 0.5 1 d D . P . .
H75A H 0.237341 0.188043 0.478505 0.148 Uiso 0.5 1 calc R U P . .
H75B H 0.265038 0.229201 0.554589 0.148 Uiso 0.5 1 calc R U P . .
H75C H 0.230346 0.152092 0.548583 0.148 Uiso 0.5 1 calc R U P . .
C76 C 0.3232(4) 0.1464(4) 0.5481(5) 0.084(2) Uani 0.5 1 d D . P . .
H76A H 0.344194 0.142901 0.601436 0.101 Uiso 0.5 1 calc R U P . .
H76B H 0.351173 0.178701 0.531755 0.101 Uiso 0.5 1 calc R U P . .
C77 C 0.3255(3) 0.0733(3) 0.5178(3) 0.0539(14) Uani 0.5 1 d D . P . .
H77A H 0.300598 0.039367 0.536774 0.065 Uiso 0.5 1 calc R U P . .
H77B H 0.302744 0.075269 0.464569 0.065 Uiso 0.5 1 calc R U P . .
C78 C 0.3929(2) 0.0444(2) 0.5346(2) 0.0346(10) Uani 0.5 1 d D . P . .
H78A H 0.414895 0.040288 0.587778 0.041 Uiso 0.5 1 calc R U P . .
H78B H 0.418485 0.079540 0.517750 0.041 Uiso 0.5 1 calc R U P . .
C79 C 0.3957(3) -0.0268(2) 0.5017(2) 0.0380(10) Uani 0.5 1 d D . P . .
H79A H 0.365957 -0.060530 0.512743 0.057 Uiso 0.5 1 calc R U P . .
H79B H 0.441086 -0.045399 0.521628 0.057 Uiso 0.5 1 calc R U P . .
H79C H 0.381920 -0.021511 0.449160 0.057 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
N2 Si1 C1 122.85(10) . . ?
N2 Si1 C4 117.85(10) . . ?
C1 Si1 C4 108.14(11) . . ?
N2 Si1 Si2 142.82(7) . . ?
C1 Si1 Si2 80.28(7) . . ?
C4 Si1 Si2 73.36(7) . . ?
C17 N1 C5 122.93(18) . . ?
C2 C1 Si1 97.68(14) . . ?
C2 C1 H1A 112.2 . . ?
Si1 C1 H1A 112.2 . . ?
C2 C1 H1B 112.2 . . ?
Si1 C1 H1B 112.2 . . ?
H1A C1 H1B 109.8 . . ?
N3 Si2 C3 121.80(9) . . ?
N3 Si2 C2 117.25(10) . . ?
C3 Si2 C2 108.96(11) . . ?
N3 Si2 Si1 144.15(6) . . ?
C3 Si2 Si1 80.34(7) . . ?
C2 Si2 Si1 73.73(7) . . ?
C17 N2 C28 122.92(17) . . ?
C17 N2 Si1 108.93(14) . . ?
C28 N2 Si1 126.05(14) . . ?
C1 C2 Si2 104.55(15) . . ?
C1 C2 H2A 110.8 . . ?
Si2 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
Si2 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C52 N3 C40 123.16(17) . . ?
C52 N3 Si2 109.70(13) . . ?
C40 N3 Si2 125.39(13) . . ?
C4 C3 Si2 97.60(14) . . ?
C4 C3 H3A 112.2 . . ?
Si2 C3 H3A 112.2 . . ?
C4 C3 H3B 112.2 . . ?
Si2 C3 H3B 112.2 . . ?
H3A C3 H3B 109.8 . . ?
C52 N4 C63 124.48(17) . . ?
C3 C4 Si1 104.46(14) . . ?
C3 C4 H4A 110.9 . . ?
Si1 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
Si1 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C6 C5 C10 120.5(2) . . ?
C6 C5 N1 119.9(2) . . ?
C10 C5 N1 119.5(2) . . ?
C7 C6 C5 118.3(2) . . ?
C7 C6 C14 119.5(2) . . ?
C5 C6 C14 122.2(2) . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 121.1(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C5 118.8(2) . . ?
C9 C10 C11 120.6(2) . . ?
C5 C10 C11 120.6(2) . . ?
C13 C11 C10 113.7(3) . . ?
C13 C11 C12 111.0(2) . . ?
C10 C11 C12 108.8(2) . . ?
C13 C11 H11 107.7 . . ?
C10 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
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 . . ?
C6 C14 C16 111.7(2) . . ?
C6 C14 C15 111.0(2) . . ?
C16 C14 C15 111.2(2) . . ?
C6 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 N2 112.63(19) . . ?
N1 C17 C18 126.49(19) . . ?
N2 C17 C18 120.88(19) . . ?
C23 C18 C19 117.7(2) . . ?
C23 C18 C17 122.86(19) . . ?
C19 C18 C17 119.46(19) . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 116.5(2) . . ?
C22 C21 C24 121.0(2) . . ?
C20 C21 C24 122.5(2) . . ?
C23 C22 C21 122.2(2) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C18 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C21 C24 C25 112.3(2) . . ?
C21 C24 C26 110.1(2) . . ?
C25 C24 C26 108.1(2) . . ?
C21 C24 C27 108.3(2) . . ?
C25 C24 C27 108.5(2) . . ?
C26 C24 C27 109.5(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.3(2) . . ?
C29 C28 N2 119.91(19) . . ?
C33 C28 N2 118.75(19) . . ?
C30 C29 C28 118.0(2) . . ?
C30 C29 C37 119.0(2) . . ?
C28 C29 C37 122.9(2) . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 121.3(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 118.1(2) . . ?
C32 C33 C34 119.5(2) . . ?
C28 C33 C34 122.5(2) . . ?
C36 C34 C33 109.89(19) . . ?
C36 C34 C35 110.1(2) . . ?
C33 C34 C35 112.9(2) . . ?
C36 C34 H34 107.9 . . ?
C33 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C39 111.0(2) . . ?
C29 C37 C38 112.0(2) . . ?
C39 C37 C38 110.3(2) . . ?
C29 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 121.27(18) . . ?
C45 C40 N3 118.63(17) . . ?
C41 C40 N3 120.09(18) . . ?
C42 C41 C40 118.1(2) . . ?
C42 C41 C49 118.87(19) . . ?
C40 C41 C49 123.03(19) . . ?
C43 C42 C41 121.3(2) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.9(2) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 121.3(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C40 118.12(19) . . ?
C44 C45 C46 118.85(19) . . ?
C40 C45 C46 123.03(18) . . ?
C45 C46 C47 110.18(17) . . ?
C45 C46 C48 112.08(18) . . ?
C47 C46 C48 109.37(19) . . ?
C45 C46 H46 108.4 . . ?
C47 C46 H46 108.4 . . ?
C48 C46 H46 108.4 . . ?
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 . . ?
C41 C49 C51 111.5(2) . . ?
C41 C49 C50 110.65(19) . . ?
C51 C49 C50 110.5(2) . . ?
C41 C49 H49 108.0 . . ?
C51 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 N3 112.56(18) . . ?
N4 C52 C53 126.58(18) . . ?
N3 C52 C53 120.85(18) . . ?
C58 C53 C54 118.03(19) . . ?
C58 C53 C52 120.13(18) . . ?
C54 C53 C52 121.84(18) . . ?
C55 C54 C53 120.5(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 121.9(2) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C57 C56 C55 116.8(2) . . ?
C57 C56 C59 123.1(2) . . ?
C55 C56 C59 120.16(19) . . ?
C58 C57 C56 121.9(2) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C53 120.9(2) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C61 C59 C62 109.1(2) . . ?
C61 C59 C56 109.93(19) . . ?
C62 C59 C56 112.20(19) . . ?
C61 C59 C60 109.2(2) . . ?
C62 C59 C60 107.9(2) . . ?
C56 C59 C60 108.54(19) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 120.38(19) . . ?
C68 C63 N4 120.73(18) . . ?
C64 C63 N4 118.62(18) . . ?
C65 C64 C63 118.8(2) . . ?
C65 C64 C72 120.4(2) . . ?
C63 C64 C72 120.81(19) . . ?
C66 C65 C64 121.5(2) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C67 C66 C65 119.2(2) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 121.8(2) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C63 118.2(2) . . ?
C67 C68 C69 119.1(2) . . ?
C63 C68 C69 122.66(19) . . ?
C68 C69 C71 110.9(2) . . ?
C68 C69 C70 110.85(18) . . ?
C71 C69 C70 111.1(2) . . ?
C68 C69 H69 107.9 . . ?
C71 C69 H69 107.9 . . ?
C70 C69 H69 107.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C64 110.0(2) . . ?
C73 C72 C74 111.0(2) . . ?
C64 C72 C74 112.3(2) . . ?
C73 C72 H72 107.8 . . ?
C64 C72 H72 107.8 . . ?
C74 C72 H72 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C75 C76 C77 119.0(7) . . ?
C75 C76 H76A 107.6 . . ?
C77 C76 H76A 107.6 . . ?
C75 C76 H76B 107.6 . . ?
C77 C76 H76B 107.6 . . ?
H76A C76 H76B 107.0 . . ?
C78 C77 C76 114.6(5) . . ?
C78 C77 H77A 108.6 . . ?
C76 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
C76 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 C79 114.8(4) . . ?
C77 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
C77 C78 H78B 108.6 . . ?
C79 C78 H78B 108.6 . . ?
H78A C78 H78B 107.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
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 N2 1.7861(18) . ?
Si1 C1 1.873(2) . ?
Si1 C4 1.917(2) . ?
Si1 Si2 2.3731(9) . ?
N1 C17 1.294(3) . ?
N1 C5 1.424(3) . ?
C1 C2 1.569(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Si2 N3 1.7900(18) . ?
Si2 C3 1.865(2) . ?
Si2 C2 1.915(2) . ?
N2 C17 1.386(3) . ?
N2 C28 1.442(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C52 1.387(3) . ?
N3 C40 1.441(3) . ?
C3 C4 1.565(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C52 1.294(3) . ?
N4 C63 1.418(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.406(3) . ?
C5 C10 1.410(3) . ?
C6 C7 1.400(3) . ?
C6 C14 1.518(3) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.521(4) . ?
C11 C13 1.518(4) . ?
C11 C12 1.532(4) . ?
C11 H11 1.0000 . ?
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 C16 1.519(4) . ?
C14 C15 1.537(4) . ?
C14 H14 1.0000 . ?
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 1.485(3) . ?
C18 C23 1.386(3) . ?
C18 C19 1.394(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 C24 1.526(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.529(4) . ?
C24 C26 1.535(3) . ?
C24 C27 1.538(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.405(3) . ?
C28 C33 1.405(3) . ?
C29 C30 1.399(3) . ?
C29 C37 1.518(3) . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.522(3) . ?
C34 C36 1.521(3) . ?
C34 C35 1.537(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.527(4) . ?
C37 C38 1.539(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.402(3) . ?
C40 C41 1.410(3) . ?
C41 C42 1.394(3) . ?
C41 C49 1.518(3) . ?
C42 C43 1.378(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.524(3) . ?
C46 C47 1.524(3) . ?
C46 C48 1.533(3) . ?
C46 H46 1.0000 . ?
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 C51 1.529(4) . ?
C49 C50 1.549(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.482(3) . ?
C53 C58 1.384(3) . ?
C53 C54 1.395(3) . ?
C54 C55 1.386(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(3) . ?
C56 C59 1.532(3) . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C61 1.523(3) . ?
C59 C62 1.529(3) . ?
C59 C60 1.549(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.406(3) . ?
C63 C64 1.409(3) . ?
C64 C65 1.390(3) . ?
C64 C72 1.516(3) . ?
C65 C66 1.383(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.401(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.514(3) . ?
C69 C71 1.529(3) . ?
C69 C70 1.529(3) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.515(4) . ?
C72 C74 1.527(4) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.472(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.492(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.477(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.485(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
