#------------------------------------------------------------------------------
#$Date: 2022-05-11 01:54:13 +0300 (Wed, 11 May 2022) $
#$Revision: 275310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710231.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_7710231
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            'C72 H94 N4 O7 Si2'
_chemical_formula_weight         1183.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.0835(4)
_cell_length_b                   11.32170(10)
_cell_length_c                   19.9786(2)
_cell_measurement_reflns_used    22016
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.8470
_cell_measurement_theta_min      4.1570
_cell_volume                     6804.64(13)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.992
_diffrn_reflns_theta_min         6.602
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69022
_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            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0790
_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)+(0.0714P)²+16.6634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2014
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8145
_reflns_number_total             8409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00721e2.cif
_cod_data_source_block           Cj1523
_cod_database_code               7710231
_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   0.892
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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 0.35206(5) 0.40050(16) 0.52373(12) 0.0337(4) Uani 1 1 d . . . . .
O1 O 0.38411(14) 0.3459(4) 0.4636(2) 0.0324(10) Uani 1 1 d . . . . .
N1 N 0.31400(16) 0.4908(5) 0.4759(3) 0.0312(12) Uani 1 1 d . . . . .
C1 C 0.4355(2) 0.4589(6) 0.5619(4) 0.0365(16) Uani 1 1 d . . . . .
Si2 Si 0.42480(5) 0.25670(16) 0.48779(11) 0.0305(4) Uani 1 1 d . . . . .
O2 O 0.39190(14) 0.4687(4) 0.5680(3) 0.0371(11) Uani 1 1 d . . . . .
N2 N 0.3082(2) 0.4795(6) 0.5827(3) 0.0438(16) Uani 1 1 d . . . . .
C2 C 0.3495(2) 0.1635(7) 0.5404(5) 0.0457(19) Uani 1 1 d . . . . .
O3 O 0.45038(14) 0.3539(4) 0.5382(2) 0.0326(10) Uani 1 1 d . . . . .
N3 N 0.47473(17) 0.1472(5) 0.4995(3) 0.0319(12) Uani 1 1 d . . . . .
C3 C 0.2975(2) 0.4828(6) 0.4089(4) 0.0360(16) Uani 1 1 d . . . . .
O4 O 0.46119(17) 0.5334(5) 0.5784(4) 0.0572(17) Uani 1 1 d . . . . .
N4 N 0.44912(18) 0.2197(5) 0.4091(3) 0.0329(12) Uani 1 1 d . . . . .
C4 C 0.3191(2) 0.5456(6) 0.3570(4) 0.0355(16) Uani 1 1 d . . . . .
O5 O 0.33485(15) 0.2710(4) 0.5538(3) 0.0462(13) Uani 1 1 d . . . . .
C5 C 0.3024(2) 0.5326(7) 0.2913(4) 0.0436(18) Uani 1 1 d . . . . .
H5 H 0.316751 0.571791 0.255273 0.052 Uiso 1 1 calc R U . . .
O6 O 0.39320(14) 0.1547(4) 0.5274(3) 0.0404(12) Uani 1 1 d . . . . .
C6 C 0.2655(3) 0.4640(7) 0.2789(4) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.254393 0.457683 0.234586 0.062 Uiso 1 1 calc R U . . .
O7 O 0.32671(17) 0.0772(5) 0.5439(4) 0.069(2) Uani 1 1 d . . . . .
C7 C 0.2448(3) 0.4049(8) 0.3299(5) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.219170 0.358643 0.320427 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2605(2) 0.4115(6) 0.3952(4) 0.0398(17) Uani 1 1 d . . . . .
C9 C 0.2363(3) 0.3396(10) 0.4475(5) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.249086 0.362941 0.491757 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1870(3) 0.3670(14) 0.4507(7) 0.104(4) Uani 1 1 d . U . . .
H10A H 0.182738 0.452268 0.455911 0.155 Uiso 1 1 calc R U . . .
H10B H 0.173729 0.325681 0.488871 0.155 Uiso 1 1 calc R U . . .
H10C H 0.172633 0.340580 0.409232 0.155 Uiso 1 1 calc R U . . .
C11 C 0.2465(5) 0.2069(10) 0.4385(8) 0.102(4) Uani 1 1 d . U . . .
H11A H 0.224739 0.171809 0.407931 0.153 Uiso 1 1 calc R U . . .
H11B H 0.244888 0.167152 0.482018 0.153 Uiso 1 1 calc R U . . .
H11C H 0.276456 0.197359 0.419858 0.153 Uiso 1 1 calc R U . . .
C12 C 0.3592(2) 0.6245(6) 0.3694(4) 0.0351(15) Uani 1 1 d . . . . .
H12 H 0.364882 0.628356 0.418665 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3509(3) 0.7471(7) 0.3439(5) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.345095 0.744330 0.295692 0.079 Uiso 1 1 calc R U . . .
H13B H 0.377036 0.796415 0.352543 0.079 Uiso 1 1 calc R U . . .
H13C H 0.325041 0.780747 0.366957 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4007(2) 0.5729(8) 0.3347(5) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.405577 0.491866 0.350241 0.079 Uiso 1 1 calc R U . . .
H14B H 0.426681 0.621361 0.345615 0.079 Uiso 1 1 calc R U . . .
H14C H 0.396137 0.572739 0.286101 0.079 Uiso 1 1 calc R U . . .
C15 C 0.29074(19) 0.5285(6) 0.5294(4) 0.0339(15) Uani 1 1 d . . . . .
C16 C 0.2534(2) 0.6149(6) 0.5279(4) 0.0379(16) Uani 1 1 d . . . . .
C17 C 0.2198(3) 0.6138(9) 0.5742(5) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.219713 0.554234 0.607686 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1864(3) 0.6959(8) 0.5738(5) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.164006 0.693418 0.607227 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1852(2) 0.7830(7) 0.5247(5) 0.0466(18) Uani 1 1 d . . . . .
C20 C 0.2175(3) 0.7823(7) 0.4762(5) 0.0485(19) Uani 1 1 d . . . . .
H20 H 0.216603 0.839611 0.441537 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2518(2) 0.6986(7) 0.4769(4) 0.049(2) Uani 1 1 d . . . . .
H21 H 0.273775 0.699023 0.442769 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1482(3) 0.8766(7) 0.5305(5) 0.051(2) Uani 1 1 d . . . . .
C23 C 0.1560(3) 0.9496(9) 0.5935(7) 0.074(3) Uani 1 1 d . . . . .
H23A H 0.129735 0.998428 0.602448 0.111 Uiso 1 1 calc R U . . .
H23B H 0.181943 1.000619 0.587125 0.111 Uiso 1 1 calc R U . . .
H23C H 0.161205 0.896665 0.631520 0.111 Uiso 1 1 calc R U . . .
C24 C 0.1033(2) 0.8199(9) 0.5339(6) 0.063(3) Uani 1 1 d . . . . .
H24A H 0.098591 0.771428 0.493907 0.094 Uiso 1 1 calc R U . . .
H24B H 0.080390 0.881300 0.536198 0.094 Uiso 1 1 calc R U . . .
H24C H 0.101564 0.769975 0.573880 0.094 Uiso 1 1 calc R U . . .
C25 C 0.1495(3) 0.9580(9) 0.4690(6) 0.072(3) Uani 1 1 d . . . . .
H25A H 0.140061 0.913741 0.429317 0.109 Uiso 1 1 calc R U . . .
H25B H 0.179788 0.987378 0.462432 0.109 Uiso 1 1 calc R U . . .
H25C H 0.129305 1.024853 0.476108 0.109 Uiso 1 1 calc R U . . .
C26 C 0.2985(3) 0.4937(8) 0.6521(4) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.2716(3) 0.4053(10) 0.6817(5) 0.059(3) Uani 1 1 d . . . . .
C28 C 0.2652(4) 0.4164(10) 0.7500(5) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.247168 0.359684 0.772243 0.082 Uiso 1 1 calc R U . . .
C29 C 0.2836(4) 0.5054(11) 0.7869(6) 0.084(4) Uani 1 1 d . . . . .
H29 H 0.278994 0.508657 0.833875 0.100 Uiso 1 1 calc R U . . .
C30 C 0.3094(4) 0.5921(10) 0.7548(6) 0.074(3) Uani 1 1 d . . . . .
H30 H 0.322398 0.653420 0.780598 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3161(3) 0.5896(9) 0.6859(5) 0.062(3) Uani 1 1 d . . . . .
C32 C 0.3404(3) 0.6898(8) 0.6512(5) 0.057(2) Uani 1 1 d . . . . .
H32 H 0.345400 0.666664 0.603499 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3127(3) 0.8014(9) 0.6522(5) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.284479 0.787083 0.629205 0.093 Uiso 1 1 calc R U . . .
H33B H 0.328897 0.864866 0.629352 0.093 Uiso 1 1 calc R U . . .
H33C H 0.306939 0.824555 0.698644 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3861(3) 0.7166(10) 0.6831(5) 0.073(3) Uani 1 1 d . . . . .
H34A H 0.381701 0.753443 0.727021 0.109 Uiso 1 1 calc R U . . .
H34B H 0.402736 0.770610 0.654093 0.109 Uiso 1 1 calc R U . . .
H34C H 0.402797 0.642941 0.688473 0.109 Uiso 1 1 calc R U . . .
C35 C 0.2503(3) 0.3060(10) 0.6446(5) 0.063(3) Uani 1 1 d . . . . .
H35 H 0.258727 0.312740 0.596346 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2654(3) 0.1875(10) 0.6697(6) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.297961 0.183693 0.668390 0.099 Uiso 1 1 calc R U . . .
H36B H 0.253018 0.125281 0.641169 0.099 Uiso 1 1 calc R U . . .
H36C H 0.255168 0.176347 0.715791 0.099 Uiso 1 1 calc R U . . .
C37 C 0.1984(3) 0.3124(13) 0.6498(7) 0.091(4) Uani 1 1 d . . . . .
H37A H 0.185053 0.264435 0.614227 0.136 Uiso 1 1 calc R U . . .
H37B H 0.188678 0.394638 0.644926 0.136 Uiso 1 1 calc R U . . .
H37C H 0.188850 0.282224 0.693487 0.136 Uiso 1 1 calc R U . . .
C38 C 0.4905(2) 0.0644(5) 0.5466(4) 0.0324(15) Uani 1 1 d . . . . .
C39 C 0.4768(2) -0.0560(5) 0.5431(4) 0.0333(15) Uani 1 1 d . . . . .
C40 C 0.4908(3) -0.1314(7) 0.5932(5) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.482148 -0.212066 0.591435 0.063 Uiso 1 1 calc R U . . .
C41 C 0.5170(3) -0.0935(7) 0.6457(5) 0.056(2) Uani 1 1 d . . . . .
H41 H 0.525469 -0.146674 0.680263 0.067 Uiso 1 1 calc R U . . .
C42 C 0.5309(3) 0.0242(7) 0.6473(4) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.549329 0.050799 0.682826 0.058 Uiso 1 1 calc R U . . .
C43 C 0.5180(2) 0.1026(6) 0.5979(4) 0.0371(16) Uani 1 1 d . . . . .
C44 C 0.5351(2) 0.2305(7) 0.6012(5) 0.0451(19) Uani 1 1 d . . . . .
H44 H 0.523449 0.273647 0.561250 0.054 Uiso 1 1 calc R U . . .
C45 C 0.5859(3) 0.2283(12) 0.5964(8) 0.100(5) Uani 1 1 d . . . . .
H45A H 0.597576 0.308301 0.603142 0.150 Uiso 1 1 calc R U . . .
H45B H 0.594778 0.199599 0.552113 0.150 Uiso 1 1 calc R U . . .
H45C H 0.597935 0.175726 0.630921 0.150 Uiso 1 1 calc R U . . .
C46 C 0.5192(4) 0.2939(10) 0.6626(6) 0.082(3) Uani 1 1 d . . . . .
H46A H 0.486606 0.291930 0.664070 0.123 Uiso 1 1 calc R U . . .
H46B H 0.529302 0.376108 0.661315 0.123 Uiso 1 1 calc R U . . .
H46C H 0.531146 0.255028 0.702554 0.123 Uiso 1 1 calc R U . . .
C47 C 0.4478(2) -0.1053(6) 0.4879(5) 0.0465(18) Uani 1 1 d . . . . .
H47 H 0.439612 -0.038882 0.457256 0.056 Uiso 1 1 calc R U . . .
C48 C 0.4046(3) -0.1595(8) 0.5156(5) 0.059(2) Uani 1 1 d . . . . .
H48A H 0.411799 -0.227055 0.544315 0.088 Uiso 1 1 calc R U . . .
H48B H 0.385839 -0.185953 0.478391 0.088 Uiso 1 1 calc R U . . .
H48C H 0.388533 -0.100013 0.541859 0.088 Uiso 1 1 calc R U . . .
C49 C 0.4735(3) -0.1967(7) 0.4475(5) 0.056(2) Uani 1 1 d . . . . .
H49A H 0.501687 -0.162474 0.432459 0.084 Uiso 1 1 calc R U . . .
H49B H 0.455847 -0.220421 0.408509 0.084 Uiso 1 1 calc R U . . .
H49C H 0.479414 -0.265913 0.475535 0.084 Uiso 1 1 calc R U . . .
C50 C 0.4809(2) 0.1468(6) 0.4344(4) 0.0328(15) Uani 1 1 d . . . . .
C51 C 0.5136(2) 0.0780(6) 0.3972(4) 0.0381(16) Uani 1 1 d . . . . .
C52 C 0.5540(2) 0.0458(6) 0.4246(4) 0.0409(18) Uani 1 1 d . . . . .
H52 H 0.561008 0.071265 0.468620 0.049 Uiso 1 1 calc R U . . .
C53 C 0.5843(2) -0.0220(7) 0.3901(4) 0.0433(18) Uani 1 1 d . . . . .
H53 H 0.611689 -0.042447 0.410886 0.052 Uiso 1 1 calc R U . . .
C54 C 0.5755(2) -0.0613(7) 0.3249(4) 0.0444(18) Uani 1 1 d . . . . .
C55 C 0.5358(3) -0.0278(8) 0.2964(4) 0.054(2) Uani 1 1 d . . . . .
H55 H 0.529102 -0.052498 0.252085 0.064 Uiso 1 1 calc R U . . .
C56 C 0.5054(3) 0.0415(7) 0.3310(4) 0.048(2) Uani 1 1 d . . . . .
H56 H 0.478522 0.064550 0.309618 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6077(3) -0.1421(9) 0.2869(5) 0.058(2) Uani 1 1 d . . . . .
C58 C 0.6526(3) -0.1527(12) 0.3196(7) 0.089(4) Uani 1 1 d . . . . .
H58A H 0.668968 -0.218449 0.299443 0.133 Uiso 1 1 calc R U . . .
H58B H 0.648697 -0.167364 0.367609 0.133 Uiso 1 1 calc R U . . .
H58C H 0.669204 -0.079185 0.313150 0.133 Uiso 1 1 calc R U . . .
C59 C 0.5866(4) -0.2702(11) 0.2901(9) 0.108(5) Uani 1 1 d . . . . .
H59A H 0.559658 -0.272501 0.262585 0.162 Uiso 1 1 calc R U . . .
H59B H 0.579017 -0.289189 0.336593 0.162 Uiso 1 1 calc R U . . .
H59C H 0.608060 -0.328069 0.273202 0.162 Uiso 1 1 calc R U . . .
C60 C 0.6080(4) -0.1173(12) 0.2146(6) 0.088(4) Uani 1 1 d . . . . .
H60A H 0.622814 -0.041604 0.206395 0.132 Uiso 1 1 calc R U . . .
H60B H 0.577352 -0.113530 0.198100 0.132 Uiso 1 1 calc R U . . .
H60C H 0.624005 -0.180324 0.191118 0.132 Uiso 1 1 calc R U . . .
C61 C 0.4505(2) 0.2734(6) 0.3430(4) 0.0331(15) Uani 1 1 d . . . . .
C62 C 0.4149(2) 0.2490(7) 0.2992(4) 0.0410(17) Uani 1 1 d D . . . .
C63 C 0.4178(3) 0.3004(7) 0.2367(4) 0.0459(19) Uani 1 1 d . . . . .
H63 H 0.394838 0.285449 0.205160 0.055 Uiso 1 1 calc R U . . .
C64 C 0.4526(3) 0.3726(7) 0.2183(4) 0.0476(19) Uani 1 1 d . . . . .
H64 H 0.453257 0.406434 0.174836 0.057 Uiso 1 1 calc R U . . .
C65 C 0.4866(3) 0.3960(7) 0.2629(4) 0.048(2) Uani 1 1 d . . . . .
H65 H 0.510787 0.444641 0.249445 0.058 Uiso 1 1 calc R U . . .
C66 C 0.4859(2) 0.3490(6) 0.3270(4) 0.0374(16) Uani 1 1 d . . . . .
C67 C 0.5223(2) 0.3826(7) 0.3764(4) 0.0418(17) Uani 1 1 d . . . . .
H67 H 0.518854 0.331389 0.416814 0.050 Uiso 1 1 calc R U . . .
C68 C 0.5154(3) 0.5113(7) 0.3985(5) 0.054(2) Uani 1 1 d . . . . .
H68A H 0.516242 0.563069 0.359201 0.081 Uiso 1 1 calc R U . . .
H68B H 0.539074 0.533998 0.429649 0.081 Uiso 1 1 calc R U . . .
H68C H 0.486516 0.518880 0.420729 0.081 Uiso 1 1 calc R U . . .
C69 C 0.5689(3) 0.3621(9) 0.3484(6) 0.063(3) Uani 1 1 d . . . . .
H69A H 0.569927 0.285416 0.325736 0.094 Uiso 1 1 calc R U . . .
H69B H 0.590485 0.363024 0.385099 0.094 Uiso 1 1 calc R U . . .
H69C H 0.576127 0.424830 0.316381 0.094 Uiso 1 1 calc R U . . .
C70 C 0.3786(5) 0.1598(14) 0.3162(12) 0.039(6) Uani 0.62(3) 1 d D . P A 1
H70 H 0.382421 0.136595 0.364156 0.047 Uiso 0.62(3) 1 calc R U P A 1
C71 C 0.3333(6) 0.2181(19) 0.309(2) 0.087(10) Uani 0.62(3) 1 d D . P A 1
H71A H 0.329829 0.248403 0.263395 0.131 Uiso 0.62(3) 1 calc R U P A 1
H71B H 0.330810 0.283453 0.340982 0.131 Uiso 0.62(3) 1 calc R U P A 1
H71C H 0.309925 0.159845 0.318163 0.131 Uiso 0.62(3) 1 calc R U P A 1
C72 C 0.3786(6) 0.0477(11) 0.2745(13) 0.063(7) Uani 0.62(3) 1 d D . P A 1
H72A H 0.358899 -0.010758 0.295247 0.095 Uiso 0.62(3) 1 calc R U P A 1
H72B H 0.408857 0.015790 0.272204 0.095 Uiso 0.62(3) 1 calc R U P A 1
H72C H 0.368051 0.065572 0.229251 0.095 Uiso 0.62(3) 1 calc R U P A 1
C70A C 0.3730(11) 0.183(3) 0.3180(19) 0.050(11) Uani 0.38(3) 1 d D . P A 2
H70A H 0.364202 0.210302 0.363658 0.060 Uiso 0.38(3) 1 calc R U P A 2
C71A C 0.3333(11) 0.203(4) 0.2723(18) 0.068(10) Uani 0.38(3) 1 d D U P A 2
H71D H 0.342317 0.190561 0.225636 0.102 Uiso 0.38(3) 1 calc R U P A 2
H71E H 0.322409 0.283744 0.277879 0.102 Uiso 0.38(3) 1 calc R U P A 2
H71F H 0.309669 0.146911 0.283841 0.102 Uiso 0.38(3) 1 calc R U P A 2
C72A C 0.3866(9) 0.054(2) 0.324(2) 0.069(10) Uani 0.38(3) 1 d D . P A 2
H72D H 0.393701 0.022842 0.279836 0.103 Uiso 0.38(3) 1 calc R U P A 2
H72E H 0.362135 0.008996 0.343833 0.103 Uiso 0.38(3) 1 calc R U P A 2
H72F H 0.412853 0.048331 0.353158 0.103 Uiso 0.38(3) 1 calc R U P A 2
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'
O O 0.0492 0.0322 '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
O1 Si1 O5 96.5(3) . . ?
O1 Si1 O2 97.9(2) . . ?
O5 Si1 O2 115.9(3) . . ?
O1 Si1 N1 101.3(3) . . ?
O5 Si1 N1 119.4(3) . . ?
O2 Si1 N1 118.1(3) . . ?
O1 Si1 N2 170.1(3) . . ?
O5 Si1 N2 88.6(3) . . ?
O2 Si1 N2 87.4(3) . . ?
N1 Si1 N2 68.8(3) . . ?
O1 Si1 C15 136.2(3) . . ?
O5 Si1 C15 106.3(2) . . ?
O2 Si1 C15 104.6(2) . . ?
N1 Si1 C15 34.8(3) . . ?
N2 Si1 C15 33.9(3) . . ?
O1 Si1 Si2 31.80(17) . . ?
O5 Si1 Si2 79.92(18) . . ?
O2 Si1 Si2 81.12(16) . . ?
N1 Si1 Si2 133.1(2) . . ?
N2 Si1 Si2 158.1(2) . . ?
C15 Si1 Si2 167.9(2) . . ?
Si2 O1 Si1 116.4(3) . . ?
C15 N1 C3 125.7(5) . . ?
C15 N1 Si1 95.1(4) . . ?
C3 N1 Si1 132.7(5) . . ?
O4 C1 O2 123.9(6) . . ?
O4 C1 O3 120.3(6) . . ?
O2 C1 O3 115.6(6) . . ?
O1 Si2 O3 96.6(2) . . ?
O1 Si2 O6 97.9(2) . . ?
O3 Si2 O6 115.1(3) . . ?
O1 Si2 N4 100.9(3) . . ?
O3 Si2 N4 119.7(3) . . ?
O6 Si2 N4 118.8(3) . . ?
O1 Si2 N3 169.9(3) . . ?
O3 Si2 N3 89.5(2) . . ?
O6 Si2 N3 86.8(2) . . ?
N4 Si2 N3 69.0(2) . . ?
O1 Si2 C50 136.0(3) . . ?
O3 Si2 C50 106.8(2) . . ?
O6 Si2 C50 104.7(2) . . ?
N4 Si2 C50 35.1(2) . . ?
N3 Si2 C50 33.9(2) . . ?
O1 Si2 Si1 31.83(18) . . ?
O3 Si2 Si1 79.90(16) . . ?
O6 Si2 Si1 80.75(16) . . ?
N4 Si2 Si1 132.7(2) . . ?
N3 Si2 Si1 158.2(2) . . ?
C50 Si2 Si1 167.8(2) . . ?
C1 O2 Si1 128.4(5) . . ?
C15 N2 C26 131.3(6) . . ?
C15 N2 Si1 88.5(5) . . ?
C26 N2 Si1 140.0(5) . . ?
O7 C2 O5 123.3(6) . . ?
O7 C2 O6 120.8(7) . . ?
O5 C2 O6 115.7(6) . . ?
C1 O3 Si2 129.3(4) . . ?
C50 N3 C38 127.6(6) . . ?
C50 N3 Si2 89.6(4) . . ?
C38 N3 Si2 139.2(5) . . ?
C8 C3 C4 120.7(7) . . ?
C8 C3 N1 119.6(6) . . ?
C4 C3 N1 119.7(6) . . ?
C50 N4 C61 124.8(6) . . ?
C50 N4 Si2 96.0(4) . . ?
C61 N4 Si2 135.5(4) . . ?
C5 C4 C3 117.7(7) . . ?
C5 C4 C12 119.7(7) . . ?
C3 C4 C12 122.6(7) . . ?
C2 O5 Si1 129.3(5) . . ?
C6 C5 C4 120.9(8) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C2 O6 Si2 126.1(5) . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.0(8) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 119.0(7) . . ?
C7 C8 C9 117.1(7) . . ?
C3 C8 C9 123.9(7) . . ?
C8 C9 C10 113.0(9) . . ?
C8 C9 C11 110.4(10) . . ?
C10 C9 C11 113.4(10) . . ?
C8 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C11 C9 H9 106.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C4 110.8(6) . . ?
C13 C12 C14 109.5(7) . . ?
C4 C12 C14 110.2(6) . . ?
C13 C12 H12 108.8 . . ?
C4 C12 H12 108.8 . . ?
C14 C12 H12 108.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 N1 107.6(5) . . ?
N2 C15 C16 126.7(7) . . ?
N1 C15 C16 125.6(7) . . ?
N2 C15 Si1 57.6(3) . . ?
N1 C15 Si1 50.1(3) . . ?
C16 C15 Si1 175.0(6) . . ?
C17 C16 C21 118.3(6) . . ?
C17 C16 C15 122.4(7) . . ?
C21 C16 C15 119.3(7) . . ?
C18 C17 C16 122.1(8) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.4(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 118.2(7) . . ?
C20 C19 C22 124.7(8) . . ?
C18 C19 C22 117.1(8) . . ?
C19 C20 C21 121.3(8) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 119.6(7) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C24 C22 C23 109.4(8) . . ?
C24 C22 C25 108.4(8) . . ?
C23 C22 C25 109.4(8) . . ?
C24 C22 C19 111.1(7) . . ?
C23 C22 C19 109.0(8) . . ?
C25 C22 C19 109.6(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 124.7(8) . . ?
C31 C26 N2 118.9(8) . . ?
C27 C26 N2 116.4(9) . . ?
C28 C27 C26 115.3(11) . . ?
C28 C27 C35 119.9(10) . . ?
C26 C27 C35 124.8(8) . . ?
C29 C28 C27 122.8(11) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 119.6(10) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 121.2(12) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C26 C31 C30 116.3(10) . . ?
C26 C31 C32 123.2(8) . . ?
C30 C31 C32 120.5(11) . . ?
C33 C32 C31 110.6(8) . . ?
C33 C32 C34 108.6(8) . . ?
C31 C32 C34 112.8(8) . . ?
C33 C32 H32 108.2 . . ?
C31 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
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 . . ?
C27 C35 C36 112.2(8) . . ?
C27 C35 C37 111.1(9) . . ?
C36 C35 C37 108.7(8) . . ?
C27 C35 H35 108.2 . . ?
C36 C35 H35 108.2 . . ?
C37 C35 H35 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 N3 119.1(6) . . ?
C43 C38 C39 120.4(7) . . ?
N3 C38 C39 120.5(6) . . ?
C40 C39 C38 117.9(7) . . ?
C40 C39 C47 118.4(6) . . ?
C38 C39 C47 123.6(6) . . ?
C41 C40 C39 122.2(7) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C40 C41 C42 118.9(8) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C43 C42 C41 120.9(8) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C38 119.6(7) . . ?
C42 C43 C44 118.7(7) . . ?
C38 C43 C44 121.7(7) . . ?
C46 C44 C45 112.2(9) . . ?
C46 C44 C43 112.3(8) . . ?
C45 C44 C43 108.4(7) . . ?
C46 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C43 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 C49 110.1(6) . . ?
C39 C47 C48 111.8(8) . . ?
C49 C47 C48 110.4(7) . . ?
C39 C47 H47 108.1 . . ?
C49 C47 H47 108.1 . . ?
C48 C47 H47 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 N4 105.4(6) . . ?
N3 C50 C51 127.1(7) . . ?
N4 C50 C51 127.5(7) . . ?
N3 C50 Si2 56.5(4) . . ?
N4 C50 Si2 48.9(3) . . ?
C51 C50 Si2 175.9(6) . . ?
C52 C51 C56 116.7(6) . . ?
C52 C51 C50 122.1(7) . . ?
C56 C51 C50 121.1(7) . . ?
C53 C52 C51 122.2(7) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C52 C53 C54 121.0(7) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 117.5(7) . . ?
C55 C54 C57 120.5(8) . . ?
C53 C54 C57 122.0(7) . . ?
C54 C55 C56 121.4(8) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C51 121.1(7) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C60 C57 C58 116.0(9) . . ?
C60 C57 C54 112.1(8) . . ?
C58 C57 C54 113.5(8) . . ?
C60 C57 C59 102.5(11) . . ?
C58 C57 C59 105.6(10) . . ?
C54 C57 C59 105.8(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 123.6(7) . . ?
C66 C61 N4 118.9(6) . . ?
C62 C61 N4 117.4(6) . . ?
C63 C62 C61 115.6(7) . . ?
C63 C62 C70A 118.9(14) . . ?
C61 C62 C70A 125.2(15) . . ?
C63 C62 C70 121.6(11) . . ?
C61 C62 C70 122.4(10) . . ?
C64 C63 C62 122.5(7) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C63 C64 C65 120.3(8) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C66 120.6(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 117.2(7) . . ?
C65 C66 C67 119.3(7) . . ?
C61 C66 C67 123.5(7) . . ?
C66 C67 C69 112.7(7) . . ?
C66 C67 C68 109.0(6) . . ?
C69 C67 C68 111.9(7) . . ?
C66 C67 H67 107.7 . . ?
C69 C67 H67 107.7 . . ?
C68 C67 H67 107.7 . . ?
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 . . ?
C72 C70 C71 108.1(14) . . ?
C72 C70 C62 115.6(13) . . ?
C71 C70 C62 109.5(13) . . ?
C72 C70 H70 107.8 . . ?
C71 C70 H70 107.8 . . ?
C62 C70 H70 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C70A C72A 106(2) . . ?
C62 C70A C71A 116(3) . . ?
C72A C70A C71A 114(3) . . ?
C62 C70A H70A 107.1 . . ?
C72A C70A H70A 107.1 . . ?
C71A C70A H70A 107.1 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70A C72A H72D 109.5 . . ?
C70A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C70A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 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 O1 1.660(5) . ?
Si1 O5 1.666(5) . ?
Si1 O2 1.678(5) . ?
Si1 N1 1.808(5) . ?
Si1 N2 1.983(6) . ?
Si1 C15 2.348(6) . ?
Si1 Si2 2.820(2) . ?
O1 Si2 1.659(5) . ?
N1 C15 1.347(9) . ?
N1 C3 1.431(9) . ?
C1 O4 1.190(9) . ?
C1 O2 1.323(8) . ?
C1 O3 1.355(8) . ?
Si2 O3 1.679(5) . ?
Si2 O6 1.692(5) . ?
Si2 N4 1.783(6) . ?
Si2 N3 1.961(5) . ?
Si2 C50 2.353(7) . ?
N2 C15 1.311(9) . ?
N2 C26 1.425(10) . ?
C2 O7 1.195(9) . ?
C2 O5 1.322(9) . ?
C2 O6 1.344(8) . ?
N3 C50 1.312(9) . ?
N3 C38 1.411(9) . ?
C3 C8 1.402(10) . ?
C3 C4 1.416(10) . ?
N4 C50 1.361(8) . ?
N4 C61 1.455(9) . ?
C4 C5 1.412(11) . ?
C4 C12 1.521(10) . ?
C5 C6 1.376(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.511(12) . ?
C9 C10 1.518(14) . ?
C9 C11 1.544(16) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.500(10) . ?
C12 C14 1.542(10) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.489(8) . ?
C16 C17 1.371(11) . ?
C16 C21 1.392(11) . ?
C17 C18 1.368(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(12) . ?
C19 C22 1.539(10) . ?
C20 C21 1.400(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.498(12) . ?
C22 C23 1.525(15) . ?
C22 C25 1.535(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 C31 1.385(14) . ?
C26 C27 1.416(13) . ?
C27 C28 1.386(13) . ?
C27 C35 1.491(15) . ?
C28 C29 1.364(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.517(14) . ?
C32 C33 1.514(12) . ?
C32 C34 1.544(13) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.502(13) . ?
C35 C37 1.568(11) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.387(10) . ?
C38 C39 1.425(8) . ?
C39 C40 1.381(11) . ?
C39 C47 1.514(11) . ?
C40 C41 1.381(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.538(10) . ?
C44 C46 1.499(13) . ?
C44 C45 1.532(12) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.523(11) . ?
C47 C48 1.542(11) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.458(9) . ?
C51 C52 1.380(10) . ?
C51 C56 1.408(11) . ?
C52 C53 1.378(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.402(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(11) . ?
C54 C57 1.535(11) . ?
C55 C56 1.390(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C60 1.471(14) . ?
C57 C58 1.503(13) . ?
C57 C59 1.585(16) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.403(10) . ?
C61 C62 1.409(10) . ?
C62 C63 1.380(11) . ?
C62 C70A 1.51(4) . ?
C62 C70 1.525(7) . ?
C63 C64 1.380(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.523(10) . ?
C67 C69 1.526(10) . ?
C67 C68 1.537(10) . ?
C67 H67 1.0000 . ?
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 C72 1.518(9) . ?
C70 C71 1.523(9) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C70A C72A 1.516(10) . ?
C70A C71A 1.520(10) . ?
C70A H70A 1.0000 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
