#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303504.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_4303504
loop_
_publ_author_name
'Daniel Mendoza-Espinosa'
'Tracy A. Hanna'
_publ_section_title
;
Facile Synthesis of Bismuth(III) and Antimony(III) Complexes Supported by
Silylated Calix[5]arenes.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10312
_journal_page_last               10325
_journal_paper_doi               10.1021/ic9014477
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C66 H84 N O5 Sb Si, 2.5 (C4 H8 O)'
_chemical_formula_sum            'C76 H104 N O7.5 Sb Si'
_chemical_formula_weight         1301.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.445(3)
_cell_angle_beta                 116.548(3)
_cell_angle_gamma                108.152(3)
_cell_formula_units_Z            2
_cell_length_a                   16.080(3)
_cell_length_b                   16.736(3)
_cell_length_c                   17.447(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3728.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17582
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_correction_T_min  0.9299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         10608
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                7686
_reflns_number_total             10608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9014477_si_001_10.cif
_cod_data_source_block           tcu220m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303504
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.26237(2) 0.311174(19) 0.00296(2) 0.03915(11) Uani 1 1 d . A .
Si1 Si 0.49742(8) 0.40585(7) 0.31679(7) 0.0329(3) Uani 1 1 d . . .
O1 O 0.48644(17) 0.47722(16) 0.26209(16) 0.0330(6) Uani 1 1 d . . .
N1 N 0.1658(3) 0.3012(3) -0.1224(3) 0.0578(10) Uani 1 1 d . . .
C1 C 0.5485(3) 0.5678(2) 0.2915(3) 0.0302(9) Uani 1 1 d . . .
O2 O 0.42827(18) 0.40482(17) 0.36483(16) 0.0340(6) Uani 1 1 d . . .
C2 C 0.5757(3) 0.5974(3) 0.2321(2) 0.0318(9) Uani 1 1 d . . .
O3 O 0.22679(18) 0.15568(17) 0.21207(17) 0.0369(6) Uani 1 1 d . . .
C3 C 0.6340(3) 0.6888(3) 0.2590(3) 0.0408(10) Uani 1 1 d . . .
H3A H 0.6534 0.7096 0.2199 0.049 Uiso 1 1 calc R . .
O4 O 0.23094(18) 0.18230(17) -0.04614(18) 0.0402(6) Uani 1 1 d . . .
C4 C 0.6652(3) 0.7512(3) 0.3408(3) 0.0430(10) Uani 1 1 d . A .
O5 O 0.38849(18) 0.36019(17) -0.00494(17) 0.0380(6) Uani 1 1 d . . .
C5 C 0.6344(3) 0.7181(3) 0.3964(3) 0.0414(10) Uani 1 1 d . . .
H5A H 0.6542 0.7590 0.4522 0.050 Uiso 1 1 calc R . .
C6 C 0.5758(3) 0.6278(3) 0.3732(2) 0.0324(9) Uani 1 1 d . . .
O6 O 0.2917(3) 0.5196(2) 0.0649(2) 0.0727(10) Uani 1 1 d . . .
C7 C 0.7239(4) 0.8531(3) 0.3679(3) 0.0635(14) Uani 1 1 d D . .
O7 O 0.9694(5) 0.1210(5) 0.2447(5) 0.166(3) Uani 1 1 d . . .
C8 C 0.7615(11) 0.8812(9) 0.3112(8) 0.121(5) Uiso 0.544(10) 1 d PD A 1
H8A H 0.8103 0.8575 0.3140 0.182 Uiso 0.544(10) 1 calc PR A 1
H8B H 0.7955 0.9464 0.3331 0.182 Uiso 0.544(10) 1 calc PR A 1
H8C H 0.7040 0.8585 0.2483 0.182 Uiso 0.544(10) 1 calc PR A 1
C9 C 0.6386(7) 0.8911(7) 0.3530(7) 0.082(4) Uiso 0.544(10) 1 d PD A 1
H9A H 0.6008 0.8653 0.3802 0.123 Uiso 0.544(10) 1 calc PR A 1
H9B H 0.5909 0.8745 0.2879 0.123 Uiso 0.544(10) 1 calc PR A 1
H9C H 0.6730 0.9561 0.3821 0.123 Uiso 0.544(10) 1 calc PR A 1
C8A C 0.8131(7) 0.8687(7) 0.3445(7) 0.055(3) Uiso 0.456(10) 1 d PD A 2
H8AA H 0.8549 0.8394 0.3744 0.082 Uiso 0.456(10) 1 calc PR A 2
H8AB H 0.8563 0.9327 0.3665 0.082 Uiso 0.456(10) 1 calc PR A 2
H8AC H 0.7814 0.8434 0.2787 0.082 Uiso 0.456(10) 1 calc PR A 2
C9A C 0.6573(8) 0.8875(8) 0.3098(9) 0.076(4) Uiso 0.456(10) 1 d PD A 2
H9AA H 0.6659 0.8881 0.2582 0.114 Uiso 0.456(10) 1 calc PR A 2
H9AB H 0.6757 0.9481 0.3449 0.114 Uiso 0.456(10) 1 calc PR A 2
H9AC H 0.5859 0.8490 0.2874 0.114 Uiso 0.456(10) 1 calc PR A 2
C10 C 0.7961(4) 0.9007(3) 0.4696(4) 0.095(2) Uani 1 1 d D A .
H10A H 0.8538 0.8852 0.4905 0.142 Uiso 1 1 calc R . .
H10B H 0.7597 0.8825 0.5001 0.142 Uiso 1 1 calc R . .
H10C H 0.8215 0.9652 0.4840 0.142 Uiso 1 1 calc R . .
C11 C 0.5427(3) 0.5979(3) 0.4372(2) 0.0347(9) Uani 1 1 d . . .
H11A H 0.5734 0.5581 0.4596 0.042 Uiso 1 1 calc R . .
H11B H 0.5709 0.6511 0.4904 0.042 Uiso 1 1 calc R . .
C12 C 0.4270(3) 0.5495(3) 0.3945(2) 0.0311(9) Uani 1 1 d . . .
C13 C 0.3703(3) 0.5994(3) 0.3898(3) 0.0369(9) Uani 1 1 d . . .
H13A H 0.4044 0.6624 0.4091 0.044 Uiso 1 1 calc R . .
C14 C 0.2658(3) 0.5592(3) 0.3576(3) 0.0375(9) Uani 1 1 d . . .
C15 C 0.2194(3) 0.4665(3) 0.3303(3) 0.0360(9) Uani 1 1 d . . .
H15A H 0.1492 0.4379 0.3107 0.043 Uiso 1 1 calc R . .
C16 C 0.2702(3) 0.4131(3) 0.3302(2) 0.0324(9) Uani 1 1 d . . .
C17 C 0.3759(3) 0.4569(3) 0.3620(2) 0.0316(9) Uani 1 1 d . . .
C18 C 0.2011(3) 0.6124(3) 0.3500(3) 0.0483(11) Uani 1 1 d . . .
C19 C 0.2653(4) 0.7122(3) 0.3828(5) 0.098(2) Uani 1 1 d . . .
H19A H 0.2219 0.7430 0.3768 0.146 Uiso 1 1 calc R . .
H19B H 0.2952 0.7245 0.3461 0.146 Uiso 1 1 calc R . .
H19C H 0.3201 0.7333 0.4466 0.146 Uiso 1 1 calc R . .
C20 C 0.1154(4) 0.5805(4) 0.2490(4) 0.0820(17) Uani 1 1 d . . .
H20A H 0.0735 0.6129 0.2431 0.123 Uiso 1 1 calc R . .
H20B H 0.0723 0.5165 0.2274 0.123 Uiso 1 1 calc R . .
H20C H 0.1460 0.5919 0.2127 0.123 Uiso 1 1 calc R . .
C21 C 0.1503(4) 0.5921(3) 0.4056(4) 0.0667(14) Uani 1 1 d . . .
H21A H 0.1090 0.6250 0.4003 0.100 Uiso 1 1 calc R . .
H21B H 0.2035 0.6105 0.4695 0.100 Uiso 1 1 calc R . .
H21C H 0.1064 0.5281 0.3820 0.100 Uiso 1 1 calc R . .
C22 C 0.2155(3) 0.3122(3) 0.2964(3) 0.0365(9) Uani 1 1 d . . .
H22A H 0.1651 0.2954 0.3149 0.044 Uiso 1 1 calc R . .
H22B H 0.2661 0.2894 0.3266 0.044 Uiso 1 1 calc R . .
C23 C 0.1599(3) 0.2665(3) 0.1935(2) 0.0318(9) Uani 1 1 d . . .
C24 C 0.0952(3) 0.2955(3) 0.1340(3) 0.0353(9) Uani 1 1 d . . .
H24A H 0.0899 0.3466 0.1589 0.042 Uiso 1 1 calc R . .
C25 C 0.0372(3) 0.2529(3) 0.0388(3) 0.0337(9) Uani 1 1 d . . .
C26 C 0.0510(3) 0.1806(3) 0.0041(3) 0.0344(9) Uani 1 1 d . . .
H26A H 0.0155 0.1522 -0.0598 0.041 Uiso 1 1 calc R . .
C27 C 0.1159(3) 0.1487(2) 0.0608(3) 0.0313(9) Uani 1 1 d . . .
C28 C 0.1666(3) 0.1905(3) 0.1552(3) 0.0324(9) Uani 1 1 d . . .
C29 C -0.0418(3) 0.2831(3) -0.0213(3) 0.0397(10) Uani 1 1 d . . .
C30 C 0.0121(4) 0.3825(3) -0.0056(4) 0.0768(16) Uani 1 1 d . . .
H30A H -0.0383 0.4010 -0.0438 0.115 Uiso 1 1 calc R . .
H30B H 0.0642 0.3913 -0.0213 0.115 Uiso 1 1 calc R . .
H30C H 0.0446 0.4182 0.0584 0.115 Uiso 1 1 calc R . .
C31 C -0.1231(4) 0.2690(4) 0.0051(3) 0.0742(16) Uani 1 1 d . . .
H31A H -0.1737 0.2880 -0.0321 0.111 Uiso 1 1 calc R . .
H31B H -0.0897 0.3043 0.0694 0.111 Uiso 1 1 calc R . .
H31C H -0.1574 0.2058 -0.0053 0.111 Uiso 1 1 calc R . .
C32 C -0.0984(4) 0.2292(3) -0.1234(3) 0.0619(13) Uani 1 1 d . . .
H32A H -0.1470 0.2511 -0.1581 0.093 Uiso 1 1 calc R . .
H32B H -0.1355 0.1661 -0.1349 0.093 Uiso 1 1 calc R . .
H32C H -0.0488 0.2360 -0.1420 0.093 Uiso 1 1 calc R . .
C33 C 0.1274(3) 0.0685(2) 0.0195(3) 0.0373(9) Uani 1 1 d . A .
H33A H 0.1042 0.0206 0.0410 0.045 Uiso 1 1 calc R . .
H33B H 0.0807 0.0461 -0.0473 0.045 Uiso 1 1 calc R . .
C34 C 0.2349(3) 0.0849(3) 0.0404(3) 0.0369(10) Uani 1 1 d . . .
C35 C 0.2877(3) 0.0429(3) 0.0937(3) 0.0407(10) Uani 1 1 d . A .
H35A H 0.2575 0.0080 0.1194 0.049 Uiso 1 1 calc R . .
C36 C 0.3837(3) 0.0511(3) 0.1099(3) 0.0403(10) Uani 1 1 d . . .
C37 C 0.4250(3) 0.1032(3) 0.0698(3) 0.0392(10) Uani 1 1 d . A .
H37A H 0.4888 0.1086 0.0783 0.047 Uiso 1 1 calc R . .
C38 C 0.3766(3) 0.1475(3) 0.0180(3) 0.0362(9) Uani 1 1 d . . .
C39 C 0.2813(3) 0.1400(2) 0.0055(3) 0.0340(9) Uani 1 1 d . A .
C40 C 0.4437(3) 0.0078(3) 0.1699(3) 0.0483(11) Uani 1 1 d . A .
C41 C 0.3858(4) -0.0489(4) 0.2064(4) 0.0810(17) Uani 1 1 d . . .
H41A H 0.3205 -0.0964 0.1552 0.121 Uiso 1 1 calc R A .
H41B H 0.3731 -0.0109 0.2439 0.121 Uiso 1 1 calc R . .
H41C H 0.4272 -0.0752 0.2430 0.121 Uiso 1 1 calc R . .
C42 C 0.4650(5) -0.0547(5) 0.1143(5) 0.111(2) Uani 1 1 d . . .
H42A H 0.5017 -0.0211 0.0900 0.166 Uiso 1 1 calc R A .
H42B H 0.4000 -0.1035 0.0641 0.166 Uiso 1 1 calc R . .
H42C H 0.5067 -0.0792 0.1537 0.166 Uiso 1 1 calc R . .
C43 C 0.5442(4) 0.0813(4) 0.2530(4) 0.112(2) Uani 1 1 d . . .
H43A H 0.5836 0.1188 0.2329 0.168 Uiso 1 1 calc R A .
H43B H 0.5840 0.0541 0.2899 0.168 Uiso 1 1 calc R . .
H43C H 0.5290 0.1179 0.2894 0.168 Uiso 1 1 calc R . .
C44 C 0.4290(3) 0.2059(3) -0.0201(3) 0.0374(10) Uani 1 1 d . A .
H44A H 0.4621 0.1762 -0.0420 0.045 Uiso 1 1 calc R . .
H44B H 0.3769 0.2129 -0.0723 0.045 Uiso 1 1 calc R . .
C45 C 0.5093(3) 0.2977(3) 0.0521(2) 0.0337(9) Uani 1 1 d . . .
C46 C 0.6076(3) 0.3094(3) 0.1152(3) 0.0378(10) Uani 1 1 d . A .
H46A H 0.6245 0.2609 0.1084 0.045 Uiso 1 1 calc R . .
C47 C 0.6820(3) 0.3898(3) 0.1878(3) 0.0373(10) Uani 1 1 d . . .
C48 C 0.6548(3) 0.4610(3) 0.1945(3) 0.0342(9) Uani 1 1 d . A .
H48A H 0.7035 0.5163 0.2429 0.041 Uiso 1 1 calc R . .
C49 C 0.5575(3) 0.4527(3) 0.1314(2) 0.0313(9) Uani 1 1 d . . .
C50 C 0.4846(3) 0.3706(3) 0.0607(2) 0.0311(9) Uani 1 1 d . A .
C51 C 0.7889(3) 0.3963(3) 0.2571(3) 0.0444(10) Uani 1 1 d . A .
C52 C 0.8578(3) 0.4872(3) 0.3348(3) 0.0609(13) Uani 1 1 d . . .
H52A H 0.9235 0.4883 0.3764 0.091 Uiso 1 1 calc R A .
H52B H 0.8246 0.4968 0.3679 0.091 Uiso 1 1 calc R . .
H52C H 0.8691 0.5344 0.3099 0.091 Uiso 1 1 calc R . .
C53 C 0.8429(3) 0.3819(3) 0.2061(3) 0.0595(13) Uani 1 1 d . . .
H53A H 0.9099 0.3860 0.2489 0.089 Uiso 1 1 calc R A .
H53B H 0.8518 0.4277 0.1791 0.089 Uiso 1 1 calc R . .
H53C H 0.8010 0.3229 0.1581 0.089 Uiso 1 1 calc R . .
C54 C 0.7740(3) 0.3238(3) 0.2987(3) 0.0631(13) Uani 1 1 d . . .
H54A H 0.8409 0.3281 0.3421 0.095 Uiso 1 1 calc R A .
H54B H 0.7329 0.2650 0.2504 0.095 Uiso 1 1 calc R . .
H54C H 0.7388 0.3322 0.3301 0.095 Uiso 1 1 calc R . .
C55 C 0.5328(3) 0.5334(3) 0.1378(2) 0.0346(9) Uani 1 1 d . A .
H55A H 0.5578 0.5680 0.1061 0.042 Uiso 1 1 calc R . .
H55B H 0.4575 0.5106 0.1037 0.042 Uiso 1 1 calc R . .
C56 C 0.1725(3) 0.0956(3) 0.2415(3) 0.0489(11) Uani 1 1 d . . .
H56A H 0.1156 0.0416 0.1887 0.059 Uiso 1 1 calc R . .
H56B H 0.1433 0.1252 0.2689 0.059 Uiso 1 1 calc R . .
C57 C 0.2458(3) 0.0694(3) 0.3109(3) 0.0475(11) Uani 1 1 d . . .
C58 C 0.2080(5) -0.0148(3) 0.3147(4) 0.0710(15) Uani 1 1 d . . .
H58A H 0.1382 -0.0553 0.2729 0.085 Uiso 1 1 calc R . .
C59 C 0.2716(7) -0.0403(5) 0.3793(5) 0.101(2) Uani 1 1 d . . .
H59A H 0.2457 -0.0978 0.3818 0.121 Uiso 1 1 calc R . .
C60 C 0.3731(7) 0.0193(7) 0.4396(5) 0.115(3) Uani 1 1 d . . .
H60A H 0.4171 0.0025 0.4839 0.138 Uiso 1 1 calc R . .
C61 C 0.4113(5) 0.1028(6) 0.4362(4) 0.097(2) Uani 1 1 d . . .
H61A H 0.4811 0.1433 0.4783 0.117 Uiso 1 1 calc R . .
C62 C 0.3476(4) 0.1282(4) 0.3711(3) 0.0645(14) Uani 1 1 d . . .
H62A H 0.3741 0.1855 0.3681 0.077 Uiso 1 1 calc R . .
C63 C 0.4403(3) 0.2938(3) 0.2338(3) 0.0463(11) Uani 1 1 d . . .
H63A H 0.3690 0.2775 0.1882 0.069 Uiso 1 1 calc R . .
H63B H 0.4428 0.2508 0.2650 0.069 Uiso 1 1 calc R . .
H63C H 0.4786 0.2931 0.2039 0.069 Uiso 1 1 calc R . .
C64 C 0.6334(3) 0.4387(3) 0.4047(3) 0.0525(12) Uani 1 1 d . . .
H64A H 0.6626 0.4986 0.4483 0.079 Uiso 1 1 calc R . .
H64B H 0.6724 0.4386 0.3754 0.079 Uiso 1 1 calc R . .
H64C H 0.6365 0.3963 0.4365 0.079 Uiso 1 1 calc R . .
C65 C 0.1511(11) 0.2467(9) -0.2013(7) 0.085(4) Uani 0.544(10) 1 d P A 1
H65A H 0.1017 0.2534 -0.2547 0.127 Uiso 0.544(10) 1 calc PR A 1
H65B H 0.1249 0.1843 -0.2059 0.127 Uiso 0.544(10) 1 calc PR A 1
H65C H 0.2163 0.2644 -0.1981 0.127 Uiso 0.544(10) 1 calc PR A 1
C66 C 0.1419(8) 0.3781(6) -0.1392(7) 0.064(3) Uani 0.544(10) 1 d P A 1
H66A H 0.0931 0.3613 -0.2041 0.097 Uiso 0.544(10) 1 calc PR A 1
H66B H 0.2050 0.4297 -0.1198 0.097 Uiso 0.544(10) 1 calc PR A 1
H66C H 0.1122 0.3933 -0.1046 0.097 Uiso 0.544(10) 1 calc PR A 1
C65A C 0.0849(10) 0.2170(8) -0.2043(8) 0.070(4) Uiso 0.456(10) 1 d P A 2
H65D H 0.0489 0.2330 -0.2565 0.105 Uiso 0.456(10) 1 calc PR A 2
H65E H 0.0360 0.1817 -0.1910 0.105 Uiso 0.456(10) 1 calc PR A 2
H65F H 0.1176 0.1819 -0.2184 0.105 Uiso 0.456(10) 1 calc PR A 2
C66A C 0.1854(12) 0.3700(10) -0.1590(11) 0.095(5) Uiso 0.456(10) 1 d P A 2
H66D H 0.1277 0.3512 -0.2211 0.143 Uiso 0.456(10) 1 calc PR A 2
H66E H 0.2480 0.3807 -0.1596 0.143 Uiso 0.456(10) 1 calc PR A 2
H66F H 0.1939 0.4249 -0.1213 0.143 Uiso 0.456(10) 1 calc PR A 2
C67 C 0.3044(5) 0.5882(4) 0.0260(4) 0.0828(17) Uani 1 1 d . . .
H67A H 0.2375 0.5876 -0.0137 0.099 Uiso 1 1 calc R . .
H67B H 0.3345 0.5784 -0.0107 0.099 Uiso 1 1 calc R . .
C68 C 0.3751(4) 0.6761(4) 0.1044(4) 0.0836(17) Uani 1 1 d . . .
H68A H 0.3579 0.7245 0.0879 0.100 Uiso 1 1 calc R . .
H68B H 0.4473 0.6921 0.1238 0.100 Uiso 1 1 calc R . .
C69 C 0.3563(5) 0.6592(4) 0.1780(4) 0.0862(17) Uani 1 1 d . . .
H69A H 0.3174 0.6906 0.1871 0.103 Uiso 1 1 calc R . .
H69B H 0.4219 0.6800 0.2361 0.103 Uiso 1 1 calc R . .
C70 C 0.2949(4) 0.5590(4) 0.1451(4) 0.0842(18) Uani 1 1 d . . .
H70A H 0.3276 0.5356 0.1925 0.101 Uiso 1 1 calc R . .
H70B H 0.2247 0.5446 0.1314 0.101 Uiso 1 1 calc R . .
C71 C 0.9105(6) 0.1455(5) 0.1763(6) 0.122(3) Uani 1 1 d . . .
H71A H 0.9125 0.1236 0.1219 0.146 Uiso 1 1 calc R . .
H71B H 0.9393 0.2113 0.1965 0.146 Uiso 1 1 calc R . .
C72 C 0.8049(6) 0.1091(5) 0.1531(6) 0.115(2) Uani 1 1 d . . .
H72A H 0.7568 0.0741 0.0874 0.138 Uiso 1 1 calc R . .
H72B H 0.7867 0.1568 0.1705 0.138 Uiso 1 1 calc R . .
C73 C 0.8056(7) 0.0500(6) 0.2097(6) 0.156(4) Uani 1 1 d . . .
H73A H 0.7470 -0.0096 0.1724 0.187 Uiso 1 1 calc R . .
H73B H 0.8019 0.0771 0.2616 0.187 Uiso 1 1 calc R . .
C74 C 0.9076(8) 0.0432(5) 0.2431(6) 0.139(3) Uani 1 1 d . . .
H74A H 0.9354 0.0392 0.3043 0.167 Uiso 1 1 calc R . .
H74B H 0.8992 -0.0093 0.2007 0.167 Uiso 1 1 calc R . .
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sb1 O4 89.06(14) . . ?
N1 Sb1 O5 94.38(13) . . ?
O4 Sb1 O5 95.32(10) . . ?
O1 Si1 O2 106.65(12) . . ?
O1 Si1 C63 108.95(16) . . ?
O2 Si1 C63 108.05(16) . . ?
O1 Si1 C64 111.89(17) . . ?
O2 Si1 C64 110.61(16) . . ?
C63 Si1 C64 110.5(2) . . ?
C1 O1 Si1 129.9(2) . . ?
C65 N1 C66A 83.7(8) . . ?
C65 N1 C66 110.1(6) . . ?
C66A N1 C66 37.6(6) . . ?
C65 N1 C65A 40.0(6) . . ?
C66A N1 C65A 105.2(8) . . ?
C66 N1 C65A 108.8(6) . . ?
C65 N1 Sb1 123.6(5) . . ?
C66A N1 Sb1 123.4(6) . . ?
C66 N1 Sb1 120.6(5) . . ?
C65A N1 Sb1 128.0(5) . . ?
O1 C1 C6 121.4(3) . . ?
O1 C1 C2 117.0(3) . . ?
C6 C1 C2 121.5(3) . . ?
C17 O2 Si1 126.0(2) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C55 121.3(3) . . ?
C1 C2 C55 120.8(3) . . ?
C28 O3 C56 112.7(3) . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C39 O4 Sb1 123.6(2) . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C7 123.3(4) . . ?
C5 C4 C7 119.8(4) . . ?
C50 O5 Sb1 123.1(2) . . ?
C6 C5 C4 122.7(4) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C11 119.1(3) . . ?
C1 C6 C11 122.6(3) . . ?
C70 O6 C67 105.5(4) . . ?
C8 C7 C9A 72.1(7) . . ?
C8 C7 C10 116.8(6) . . ?
C9A C7 C10 123.0(7) . . ?
C8 C7 C4 116.1(7) . . ?
C9A C7 C4 110.6(6) . . ?
C10 C7 C4 112.7(4) . . ?
C8 C7 C8A 33.0(6) . . ?
C9A C7 C8A 104.9(6) . . ?
C10 C7 C8A 95.9(5) . . ?
C4 C7 C8A 107.1(5) . . ?
C8 C7 C9 105.1(7) . . ?
C9A C7 C9 34.6(5) . . ?
C10 C7 C9 98.7(5) . . ?
C4 C7 C9 104.7(5) . . ?
C8A C7 C9 136.4(6) . . ?
C74 O7 C71 109.1(7) . . ?
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 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 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 . . ?
C12 C11 C6 115.1(3) . . ?
C12 C11 H11A 108.5 . . ?
C6 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C6 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C17 C12 C13 118.8(3) . . ?
C17 C12 C11 121.5(3) . . ?
C13 C12 C11 119.7(3) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
C15 C14 C13 116.5(3) . . ?
C15 C14 C18 120.0(3) . . ?
C13 C14 C18 123.4(4) . . ?
C14 C15 C16 123.9(3) . . ?
C14 C15 H15A 118.1 . . ?
C16 C15 H15A 118.1 . . ?
C15 C16 C17 117.4(3) . . ?
C15 C16 C22 122.0(3) . . ?
C17 C16 C22 120.6(3) . . ?
C12 C17 O2 120.9(3) . . ?
C12 C17 C16 120.9(3) . . ?
O2 C17 C16 118.1(3) . . ?
C19 C18 C20 108.6(4) . . ?
C19 C18 C21 110.0(4) . . ?
C20 C18 C21 108.3(4) . . ?
C19 C18 C14 112.0(4) . . ?
C20 C18 C14 108.3(4) . . ?
C21 C18 C14 109.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C23 114.4(3) . . ?
C16 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C16 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C28 117.4(3) . . ?
C24 C23 C22 120.8(3) . . ?
C28 C23 C22 121.6(3) . . ?
C23 C24 C25 123.4(4) . . ?
C23 C24 H24A 118.3 . . ?
C25 C24 H24A 118.3 . . ?
C26 C25 C24 116.7(3) . . ?
C26 C25 C29 123.3(3) . . ?
C24 C25 C29 119.8(3) . . ?
C25 C26 C27 122.3(4) . . ?
C25 C26 H26A 118.8 . . ?
C27 C26 H26A 118.8 . . ?
C28 C27 C26 118.1(3) . . ?
C28 C27 C33 121.5(3) . . ?
C26 C27 C33 120.4(3) . . ?
C27 C28 C23 121.7(3) . . ?
C27 C28 O3 118.3(3) . . ?
C23 C28 O3 119.9(3) . . ?
C32 C29 C30 108.4(4) . . ?
C32 C29 C25 112.8(3) . . ?
C30 C29 C25 110.0(3) . . ?
C32 C29 C31 107.5(4) . . ?
C30 C29 C31 109.7(4) . . ?
C25 C29 C31 108.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 116.6(3) . . ?
C34 C33 H33A 108.1 . . ?
C27 C33 H33A 108.1 . . ?
C34 C33 H33B 108.1 . . ?
C27 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C39 C34 C35 119.2(3) . . ?
C39 C34 C33 120.8(3) . . ?
C35 C34 C33 120.0(3) . . ?
C36 C35 C34 122.2(4) . . ?
C36 C35 H35A 118.9 . . ?
C34 C35 H35A 118.9 . . ?
C37 C36 C35 116.7(4) . . ?
C37 C36 C40 120.4(3) . . ?
C35 C36 C40 122.9(4) . . ?
C38 C37 C36 123.2(3) . . ?
C38 C37 H37A 118.4 . . ?
C36 C37 H37A 118.4 . . ?
C37 C38 C39 118.6(3) . . ?
C37 C38 C44 119.8(3) . . ?
C39 C38 C44 121.6(3) . . ?
O4 C39 C34 119.9(3) . . ?
O4 C39 C38 119.9(3) . . ?
C34 C39 C38 120.0(4) . . ?
C43 C40 C36 109.2(4) . . ?
C43 C40 C42 110.8(5) . . ?
C36 C40 C42 109.7(4) . . ?
C43 C40 C41 106.7(4) . . ?
C36 C40 C41 113.4(3) . . ?
C42 C40 C41 107.0(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C38 111.2(3) . . ?
C45 C44 H44A 109.4 . . ?
C38 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C38 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C50 118.7(3) . . ?
C46 C45 C44 120.0(4) . . ?
C50 C45 C44 121.2(3) . . ?
C45 C46 C47 122.9(4) . . ?
C45 C46 H46A 118.6 . . ?
C47 C46 H46A 118.6 . . ?
C46 C47 C48 116.9(3) . . ?
C46 C47 C51 119.6(4) . . ?
C48 C47 C51 123.4(4) . . ?
C47 C48 C49 122.1(4) . . ?
C47 C48 H48A 119.0 . . ?
C49 C48 H48A 119.0 . . ?
C50 C49 C48 119.1(3) . . ?
C50 C49 C55 120.3(3) . . ?
C48 C49 C55 120.6(3) . . ?
O5 C50 C49 121.1(3) . . ?
O5 C50 C45 118.6(3) . . ?
C49 C50 C45 120.2(3) . . ?
C52 C51 C54 108.1(4) . . ?
C52 C51 C53 108.8(3) . . ?
C54 C51 C53 109.4(4) . . ?
C52 C51 C47 112.2(3) . . ?
C54 C51 C47 109.5(3) . . ?
C53 C51 C47 108.8(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C2 C55 C49 117.8(3) . . ?
C2 C55 H55A 107.8 . . ?
C49 C55 H55A 107.8 . . ?
C2 C55 H55B 107.8 . . ?
C49 C55 H55B 107.8 . . ?
H55A C55 H55B 107.2 . . ?
O3 C56 C57 109.5(3) . . ?
O3 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
O3 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C62 C57 C58 119.8(5) . . ?
C62 C57 C56 121.4(4) . . ?
C58 C57 C56 118.7(4) . . ?
C59 C58 C57 120.6(6) . . ?
C59 C58 H58A 119.7 . . ?
C57 C58 H58A 119.7 . . ?
C60 C59 C58 119.1(6) . . ?
C60 C59 H59A 120.5 . . ?
C58 C59 H59A 120.5 . . ?
C61 C60 C59 120.8(6) . . ?
C61 C60 H60A 119.6 . . ?
C59 C60 H60A 119.6 . . ?
C60 C61 C62 120.2(7) . . ?
C60 C61 H61A 119.9 . . ?
C62 C61 H61A 119.9 . . ?
C57 C62 C61 119.5(5) . . ?
C57 C62 H62A 120.2 . . ?
C61 C62 H62A 120.2 . . ?
Si1 C63 H63A 109.5 . . ?
Si1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si1 C64 H64A 109.5 . . ?
Si1 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si1 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C65 H65A 109.5 . . ?
N1 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N1 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C65A H65D 109.5 . . ?
N1 C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
N1 C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
N1 C66A H66D 109.5 . . ?
N1 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
N1 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
O6 C67 C68 106.8(4) . . ?
O6 C67 H67A 110.4 . . ?
C68 C67 H67A 110.4 . . ?
O6 C67 H67B 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
C67 C68 C69 103.6(5) . . ?
C67 C68 H68A 111.0 . . ?
C69 C68 H68A 111.0 . . ?
C67 C68 H68B 111.1 . . ?
C69 C68 H68B 111.0 . . ?
H68A C68 H68B 109.0 . . ?
C68 C69 C70 105.6(5) . . ?
C68 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
C68 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.8 . . ?
O6 C70 C69 107.9(4) . . ?
O6 C70 H70A 110.1 . . ?
C69 C70 H70A 110.1 . . ?
O6 C70 H70B 110.1 . . ?
C69 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
O7 C71 C72 111.1(6) . . ?
O7 C71 H71A 109.4 . . ?
C72 C71 H71A 109.4 . . ?
O7 C71 H71B 109.4 . . ?
C72 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 C73 101.8(6) . . ?
C71 C72 H72A 111.4 . . ?
C73 C72 H72A 111.4 . . ?
C71 C72 H72B 111.4 . . ?
C73 C72 H72B 111.4 . . ?
H72A C72 H72B 109.3 . . ?
C72 C73 C74 105.1(6) . . ?
C72 C73 H73A 110.7 . . ?
C74 C73 H73A 110.7 . . ?
C72 C73 H73B 110.7 . . ?
C74 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
O7 C74 C73 103.0(7) . . ?
O7 C74 H74A 111.2 . . ?
C73 C74 H74A 111.2 . . ?
O7 C74 H74B 111.2 . . ?
C73 C74 H74B 111.2 . . ?
H74A C74 H74B 109.1 . . ?
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
Sb1 N1 1.976(4) . ?
Sb1 O4 1.992(3) . ?
Sb1 O5 2.014(2) . ?
Si1 O1 1.650(3) . ?
Si1 O2 1.663(2) . ?
Si1 C63 1.818(4) . ?
Si1 C64 1.847(4) . ?
O1 C1 1.379(4) . ?
N1 C65 1.394(11) . ?
N1 C66A 1.425(14) . ?
N1 C66 1.491(9) . ?
N1 C65A 1.502(13) . ?
C1 C6 1.389(5) . ?
C1 C2 1.397(5) . ?
O2 C17 1.381(4) . ?
C2 C3 1.385(5) . ?
C2 C55 1.509(5) . ?
O3 C28 1.395(4) . ?
O3 C56 1.436(4) . ?
C3 C4 1.387(5) . ?
C3 H3A 0.9400 . ?
O4 C39 1.373(4) . ?
C4 C5 1.390(5) . ?
C4 C7 1.535(6) . ?
O5 C50 1.384(4) . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9400 . ?
C6 C11 1.525(5) . ?
O6 C70 1.417(6) . ?
O6 C67 1.434(6) . ?
C7 C8 1.441(10) . ?
C7 C9A 1.452(9) . ?
C7 C10 1.500(6) . ?
C7 C8A 1.617(8) . ?
C7 C9 1.621(9) . ?
O7 C74 1.357(8) . ?
O7 C71 1.372(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.516(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C17 1.379(5) . ?
C12 C13 1.402(5) . ?
C13 C14 1.385(5) . ?
C13 H13A 0.9400 . ?
C14 C15 1.383(5) . ?
C14 C18 1.543(5) . ?
C15 C16 1.387(5) . ?
C15 H15A 0.9400 . ?
C16 C17 1.407(5) . ?
C16 C22 1.502(5) . ?
C18 C19 1.505(6) . ?
C18 C20 1.534(6) . ?
C18 C21 1.537(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.516(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.383(5) . ?
C23 C28 1.393(5) . ?
C24 C25 1.395(5) . ?
C24 H24A 0.9400 . ?
C25 C26 1.389(5) . ?
C25 C29 1.533(5) . ?
C26 C27 1.396(5) . ?
C26 H26A 0.9400 . ?
C27 C28 1.391(5) . ?
C27 C33 1.521(5) . ?
C29 C32 1.525(6) . ?
C29 C30 1.526(6) . ?
C29 C31 1.537(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.518(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C39 1.391(5) . ?
C34 C35 1.400(5) . ?
C35 C36 1.395(5) . ?
C35 H35A 0.9400 . ?
C36 C37 1.395(5) . ?
C36 C40 1.528(6) . ?
C37 C38 1.386(5) . ?
C37 H37A 0.9400 . ?
C38 C39 1.409(5) . ?
C38 C44 1.519(5) . ?
C40 C43 1.519(7) . ?
C40 C42 1.528(7) . ?
C40 C41 1.534(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 C45 1.513(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.389(5) . ?
C45 C50 1.401(5) . ?
C46 C47 1.389(5) . ?
C46 H46A 0.9400 . ?
C47 C48 1.396(5) . ?
C47 C51 1.552(5) . ?
C48 C49 1.399(5) . ?
C48 H48A 0.9400 . ?
C49 C50 1.390(5) . ?
C49 C55 1.522(5) . ?
C51 C52 1.519(6) . ?
C51 C54 1.523(6) . ?
C51 C53 1.534(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 C57 1.505(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 C62 1.369(6) . ?
C57 C58 1.377(6) . ?
C58 C59 1.376(8) . ?
C58 H58A 0.9400 . ?
C59 C60 1.368(9) . ?
C59 H59A 0.9400 . ?
C60 C61 1.363(9) . ?
C60 H60A 0.9400 . ?
C61 C62 1.382(7) . ?
C61 H61A 0.9400 . ?
C62 H62A 0.9400 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C66A H66D 0.9700 . ?
C66A H66E 0.9700 . ?
C66A H66F 0.9700 . ?
C67 C68 1.494(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C68 C69 1.496(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C69 C70 1.504(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 C72 1.441(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 C73 1.507(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C73 C74 1.526(11) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 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
O2 Si1 O1 C1 92.7(3) . . . . ?
C63 Si1 O1 C1 -150.9(3) . . . . ?
C64 Si1 O1 C1 -28.4(3) . . . . ?
O4 Sb1 N1 C65 -33.8(8) . . . . ?
O5 Sb1 N1 C65 61.4(8) . . . . ?
O4 Sb1 N1 C66A -140.1(9) . . . . ?
O5 Sb1 N1 C66A -44.8(9) . . . . ?
O4 Sb1 N1 C66 175.4(5) . . . . ?
O5 Sb1 N1 C66 -89.3(5) . . . . ?
O4 Sb1 N1 C65A 15.8(8) . . . . ?
O5 Sb1 N1 C65A 111.1(8) . . . . ?
Si1 O1 C1 C6 -51.5(4) . . . . ?
Si1 O1 C1 C2 133.4(3) . . . . ?
O1 Si1 O2 C17 -2.5(3) . . . . ?
C63 Si1 O2 C17 -119.5(3) . . . . ?
C64 Si1 O2 C17 119.4(3) . . . . ?
O1 C1 C2 C3 177.1(3) . . . . ?
C6 C1 C2 C3 2.1(5) . . . . ?
O1 C1 C2 C55 3.8(5) . . . . ?
C6 C1 C2 C55 -171.2(3) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C55 C2 C3 C4 172.6(3) . . . . ?
N1 Sb1 O4 C39 173.9(3) . . . . ?
O5 Sb1 O4 C39 79.6(2) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C2 C3 C4 C7 -175.9(4) . . . . ?
N1 Sb1 O5 C50 -170.8(3) . . . . ?
O4 Sb1 O5 C50 -81.3(3) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C7 C4 C5 C6 175.8(4) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C4 C5 C6 C11 -178.1(4) . . . . ?
O1 C1 C6 C5 -177.2(3) . . . . ?
C2 C1 C6 C5 -2.3(5) . . . . ?
O1 C1 C6 C11 2.1(5) . . . . ?
C2 C1 C6 C11 176.9(3) . . . . ?
C3 C4 C7 C8 -10.5(9) . . . . ?
C5 C4 C7 C8 174.3(7) . . . . ?
C3 C4 C7 C9A 69.0(8) . . . . ?
C5 C4 C7 C9A -106.2(7) . . . . ?
C3 C4 C7 C10 -148.9(4) . . . . ?
C5 C4 C7 C10 35.8(6) . . . . ?
C3 C4 C7 C8A -44.8(7) . . . . ?
C5 C4 C7 C8A 140.0(5) . . . . ?
C3 C4 C7 C9 104.9(6) . . . . ?
C5 C4 C7 C9 -70.4(6) . . . . ?
C5 C6 C11 C12 120.6(4) . . . . ?
C1 C6 C11 C12 -58.6(5) . . . . ?
C6 C11 C12 C17 98.5(4) . . . . ?
C6 C11 C12 C13 -83.0(4) . . . . ?
C17 C12 C13 C14 3.1(5) . . . . ?
C11 C12 C13 C14 -175.3(3) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C12 C13 C14 C18 -178.9(4) . . . . ?
C13 C14 C15 C16 -2.7(6) . . . . ?
C18 C14 C15 C16 176.5(3) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C14 C15 C16 C22 -177.5(3) . . . . ?
C13 C12 C17 O2 179.7(3) . . . . ?
C11 C12 C17 O2 -1.9(5) . . . . ?
C13 C12 C17 C16 -4.2(5) . . . . ?
C11 C12 C17 C16 174.2(3) . . . . ?
Si1 O2 C17 C12 -57.6(4) . . . . ?
Si1 O2 C17 C16 126.2(3) . . . . ?
C15 C16 C17 C12 2.0(5) . . . . ?
C22 C16 C17 C12 -178.9(3) . . . . ?
C15 C16 C17 O2 178.2(3) . . . . ?
C22 C16 C17 O2 -2.7(5) . . . . ?
C15 C14 C18 C19 -179.9(4) . . . . ?
C13 C14 C18 C19 -0.7(6) . . . . ?
C15 C14 C18 C20 -60.1(5) . . . . ?
C13 C14 C18 C20 119.0(4) . . . . ?
C15 C14 C18 C21 57.8(5) . . . . ?
C13 C14 C18 C21 -123.1(4) . . . . ?
C15 C16 C22 C23 84.1(4) . . . . ?
C17 C16 C22 C23 -95.0(4) . . . . ?
C16 C22 C23 C24 -48.8(4) . . . . ?
C16 C22 C23 C28 135.4(3) . . . . ?
C28 C23 C24 C25 -0.1(5) . . . . ?
C22 C23 C24 C25 -176.0(3) . . . . ?
C23 C24 C25 C26 -3.4(5) . . . . ?
C23 C24 C25 C29 173.1(3) . . . . ?
C24 C25 C26 C27 2.9(5) . . . . ?
C29 C25 C26 C27 -173.5(3) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C25 C26 C27 C33 179.1(3) . . . . ?
C26 C27 C28 C23 -4.8(5) . . . . ?
C33 C27 C28 C23 177.1(3) . . . . ?
C26 C27 C28 O3 176.4(3) . . . . ?
C33 C27 C28 O3 -1.6(5) . . . . ?
C24 C23 C28 C27 4.3(5) . . . . ?
C22 C23 C28 C27 -179.8(3) . . . . ?
C24 C23 C28 O3 -176.9(3) . . . . ?
C22 C23 C28 O3 -1.0(5) . . . . ?
C56 O3 C28 C27 -96.4(4) . . . . ?
C56 O3 C28 C23 84.8(4) . . . . ?
C26 C25 C29 C32 -3.5(5) . . . . ?
C24 C25 C29 C32 -179.8(4) . . . . ?
C26 C25 C29 C30 -124.7(4) . . . . ?
C24 C25 C29 C30 59.0(5) . . . . ?
C26 C25 C29 C31 115.4(4) . . . . ?
C24 C25 C29 C31 -60.9(5) . . . . ?
C28 C27 C33 C34 -63.2(5) . . . . ?
C26 C27 C33 C34 118.8(4) . . . . ?
C27 C33 C34 C39 -67.4(5) . . . . ?
C27 C33 C34 C35 113.9(4) . . . . ?
C39 C34 C35 C36 -3.0(6) . . . . ?
C33 C34 C35 C36 175.8(4) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C34 C35 C36 C40 178.4(4) . . . . ?
C35 C36 C37 C38 1.6(6) . . . . ?
C40 C36 C37 C38 -177.1(4) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C36 C37 C38 C44 177.6(4) . . . . ?
Sb1 O4 C39 C34 100.7(4) . . . . ?
Sb1 O4 C39 C38 -83.6(4) . . . . ?
C35 C34 C39 O4 -179.4(3) . . . . ?
C33 C34 C39 O4 1.9(6) . . . . ?
C35 C34 C39 C38 4.9(6) . . . . ?
C33 C34 C39 C38 -173.8(3) . . . . ?
C37 C38 C39 O4 -179.4(3) . . . . ?
C44 C38 C39 O4 3.5(5) . . . . ?
C37 C38 C39 C34 -3.7(6) . . . . ?
C44 C38 C39 C34 179.2(3) . . . . ?
C37 C36 C40 C43 62.5(5) . . . . ?
C35 C36 C40 C43 -116.1(5) . . . . ?
C37 C36 C40 C42 -59.0(5) . . . . ?
C35 C36 C40 C42 122.4(5) . . . . ?
C37 C36 C40 C41 -178.6(4) . . . . ?
C35 C36 C40 C41 2.8(6) . . . . ?
C37 C38 C44 C45 -80.7(4) . . . . ?
C39 C38 C44 C45 96.4(4) . . . . ?
C38 C44 C45 C46 82.5(4) . . . . ?
C38 C44 C45 C50 -93.2(4) . . . . ?
C50 C45 C46 C47 1.5(5) . . . . ?
C44 C45 C46 C47 -174.3(3) . . . . ?
C45 C46 C47 C48 -1.4(5) . . . . ?
C45 C46 C47 C51 178.1(3) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C51 C47 C48 C49 -179.4(3) . . . . ?
C47 C48 C49 C50 1.3(5) . . . . ?
C47 C48 C49 C55 -176.6(3) . . . . ?
Sb1 O5 C50 C49 -95.7(3) . . . . ?
Sb1 O5 C50 C45 87.5(3) . . . . ?
C48 C49 C50 O5 -177.9(3) . . . . ?
C55 C49 C50 O5 -0.1(5) . . . . ?
C48 C49 C50 C45 -1.2(5) . . . . ?
C55 C49 C50 C45 176.6(3) . . . . ?
C46 C45 C50 O5 176.7(3) . . . . ?
C44 C45 C50 O5 -7.6(5) . . . . ?
C46 C45 C50 C49 -0.1(5) . . . . ?
C44 C45 C50 C49 175.6(3) . . . . ?
C46 C47 C51 C52 -176.6(3) . . . . ?
C48 C47 C51 C52 2.8(5) . . . . ?
C46 C47 C51 C54 -56.6(5) . . . . ?
C48 C47 C51 C54 122.9(4) . . . . ?
C46 C47 C51 C53 63.0(5) . . . . ?
C48 C47 C51 C53 -117.6(4) . . . . ?
C3 C2 C55 C49 125.9(4) . . . . ?
C1 C2 C55 C49 -61.1(4) . . . . ?
C50 C49 C55 C2 144.2(3) . . . . ?
C48 C49 C55 C2 -38.0(4) . . . . ?
C28 O3 C56 C57 -173.4(3) . . . . ?
O3 C56 C57 C62 33.5(6) . . . . ?
O3 C56 C57 C58 -148.1(4) . . . . ?
C62 C57 C58 C59 0.7(7) . . . . ?
C56 C57 C58 C59 -177.8(5) . . . . ?
C57 C58 C59 C60 -0.1(9) . . . . ?
C58 C59 C60 C61 -0.1(10) . . . . ?
C59 C60 C61 C62 -0.4(10) . . . . ?
C58 C57 C62 C61 -1.1(7) . . . . ?
C56 C57 C62 C61 177.3(5) . . . . ?
C60 C61 C62 C57 1.0(8) . . . . ?
C70 O6 C67 C68 33.9(5) . . . . ?
O6 C67 C68 C69 -28.1(5) . . . . ?
C67 C68 C69 C70 12.0(6) . . . . ?
C67 O6 C70 C69 -25.8(5) . . . . ?
C68 C69 C70 O6 8.0(6) . . . . ?
C74 O7 C71 C72 25.6(10) . . . . ?
O7 C71 C72 C73 -6.3(9) . . . . ?
C71 C72 C73 C74 -12.5(8) . . . . ?
C71 O7 C74 C73 -32.0(9) . . . . ?
C72 C73 C74 O7 27.1(9) . . . . ?
