#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001557.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_7001557
loop_
_publ_author_name
'Mendoza-Espinosa, Daniel'
'Rheingold, Arnold L.'
'Hanna, Tracy A.'
_publ_section_title
;
 Synthesis of bismuth and antimony complexes of the
 “larger” calix[n]arenes (n = 6--8); from mononuclear to
 tetranuclear complexes
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5226
_journal_page_last               5238
_journal_paper_doi               10.1039/b903947c
_journal_year                    2009
_chemical_formula_moiety         'C42 H30 O6 Sb2, 2(C4H8O)'
_chemical_formula_sum            'C50 H46 O8 Sb2'
_chemical_formula_weight         1018.37
_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                94.090(10)
_cell_angle_beta                 115.115(8)
_cell_angle_gamma                114.994(8)
_cell_formula_units_Z            2
_cell_length_a                   13.122(7)
_cell_length_b                   13.766(8)
_cell_length_c                   14.418(8)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2035(2)
_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      213(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8268
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.83
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_correction_T_min  0.7595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0504P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4539
_reflns_number_total             5779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903947c.txt
_cod_data_source_block           tcu199m
_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_original_cell_volume        2035.2(19)
_cod_database_code               7001557
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 0.50646(3) 0.01944(3) 0.24474(3) 0.03308(12) Uani 1 1 d . . .
Sb2 Sb 0.77905(3) 0.26865(3) -0.33091(2) 0.02818(11) Uani 1 1 d . . .
C11 C 0.8900(6) 0.3865(5) 0.4001(4) 0.0495(15) Uani 1 1 d . . .
H11A H 0.9010 0.4563 0.3902 0.059 Uiso 1 1 calc R . .
O5 O 0.6106(3) 0.1791(2) -0.3309(2) 0.0289(7) Uani 1 1 d . . .
O3 O 0.5729(3) 0.1385(3) 0.1829(2) 0.0318(8) Uani 1 1 d . . .
O1 O 0.6022(3) -0.0483(3) 0.2258(3) 0.0354(8) Uani 1 1 d . . .
O4 O 0.8636(3) 0.3422(3) -0.1762(2) 0.0348(8) Uani 1 1 d . . .
O2 O 0.6421(3) 0.1238(3) 0.3924(3) 0.0377(8) Uani 1 1 d . . .
C14 C 0.6641(5) 0.3311(5) 0.3595(4) 0.0451(14) Uani 1 1 d . . .
H14A H 0.7013 0.4097 0.3984 0.054 Uiso 1 1 calc R . .
H14B H 0.6077 0.2840 0.3848 0.054 Uiso 1 1 calc R . .
C40 C 0.1454(4) -0.0762(4) -0.8367(4) 0.0293(11) Uani 1 1 d . . .
O7 O 0.7838(4) 0.4877(3) -0.3322(3) 0.0536(10) Uani 1 1 d . . .
C26 C 0.6880(5) 0.2696(4) -0.0303(4) 0.0367(12) Uani 1 1 d . . .
H26A H 0.6254 0.2805 -0.0230 0.044 Uiso 1 1 calc R . .
C36 C 0.3123(4) 0.0517(4) -0.6563(4) 0.0255(10) Uani 1 1 d . . .
C35 C 0.3982(4) 0.0725(4) -0.5385(3) 0.0265(11) Uani 1 1 d . . .
H35A H 0.4852 0.0927 -0.5258 0.032 Uiso 1 1 calc R . .
H35B H 0.3642 0.0017 -0.5222 0.032 Uiso 1 1 calc R . .
C1 C 0.7166(5) -0.0301(4) 0.2327(4) 0.0314(11) Uani 1 1 d . . .
C9 C 0.9751(5) 0.2625(5) 0.4408(4) 0.0477(15) Uani 1 1 d . . .
H9A H 1.0443 0.2485 0.4592 0.057 Uiso 1 1 calc R . .
C18 C 0.4174(6) 0.2789(4) 0.0259(5) 0.0462(14) Uani 1 1 d . . .
H18A H 0.3629 0.2688 -0.0466 0.055 Uiso 1 1 calc R . .
C39 C 0.1690(5) 0.0151(5) -0.8754(4) 0.0367(12) Uani 1 1 d . . .
H39A H 0.1207 0.0031 -0.9495 0.044 Uiso 1 1 calc R . .
C33 C 0.4122(4) 0.1633(4) -0.4594(4) 0.0250(10) Uani 1 1 d . . .
C2 C 0.7168(5) -0.0585(4) 0.1378(4) 0.0322(11) Uani 1 1 d . . .
C6 C 0.8301(5) 0.0113(4) 0.3327(4) 0.0345(12) Uani 1 1 d . . .
C34 C 0.5215(4) 0.2149(4) -0.3569(4) 0.0267(11) Uani 1 1 d . . .
C19 C 0.4498(5) 0.1981(4) 0.0524(4) 0.0336(12) Uani 1 1 d . . .
C20 C 0.5334(5) 0.2157(4) 0.1598(4) 0.0344(12) Uani 1 1 d . . .
C23 C 0.8670(4) 0.2318(4) -0.0559(4) 0.0296(11) Uani 1 1 d . . .
C25 C 0.7430(5) 0.2156(4) 0.0331(4) 0.0399(13) Uani 1 1 d . . .
H25A H 0.7218 0.1932 0.0855 0.048 Uiso 1 1 calc R . .
C28 C 0.6629(5) 0.3678(4) -0.1719(4) 0.0363(12) Uani 1 1 d . . .
H28A H 0.7286 0.4228 -0.1850 0.044 Uiso 1 1 calc R . .
H28B H 0.6453 0.4103 -0.1292 0.044 Uiso 1 1 calc R . .
C8 C 0.8592(5) 0.1803(5) 0.4295(4) 0.0399(13) Uani 1 1 d . . .
C31 C 0.3296(5) 0.2703(4) -0.4081(4) 0.0440(14) Uani 1 1 d . . .
H31A H 0.2635 0.2883 -0.4249 0.053 Uiso 1 1 calc R . .
C21 C 0.6019(5) -0.0898(4) 0.0296(4) 0.0362(12) Uani 1 1 d . . .
H21B H 0.6255 -0.0281 -0.0010 0.043 Uiso 1 1 calc R . .
H21C H 0.5309 -0.0953 0.0404 0.043 Uiso 1 1 calc R . .
C15 C 0.5809(5) 0.3122(4) 0.2418(4) 0.0421(13) Uani 1 1 d . . .
C24 C 0.8305(5) 0.1951(4) 0.0179(4) 0.0369(12) Uani 1 1 d . . .
H24A H 0.8657 0.1554 0.0585 0.044 Uiso 1 1 calc R . .
C13 C 0.7595(5) 0.2056(4) 0.4052(4) 0.0362(12) Uani 1 1 d . . .
C32 C 0.3167(5) 0.1920(4) -0.4845(4) 0.0359(12) Uani 1 1 d . . .
H32A H 0.2427 0.1583 -0.5537 0.043 Uiso 1 1 calc R . .
C22 C 0.8174(5) 0.2936(4) -0.1121(4) 0.0317(12) Uani 1 1 d . . .
C38 C 0.2617(5) 0.1236(5) -0.8082(4) 0.0415(13) Uani 1 1 d . . .
H38A H 0.2760 0.1850 -0.8358 0.050 Uiso 1 1 calc R . .
C37 C 0.3327(5) 0.1399(4) -0.6996(4) 0.0369(12) Uani 1 1 d . . .
H37A H 0.3971 0.2134 -0.6536 0.044 Uiso 1 1 calc R . .
C7 C 0.8395(5) 0.0657(5) 0.4329(4) 0.0407(13) Uani 1 1 d . . .
H7A H 0.7595 0.0208 0.4346 0.049 Uiso 1 1 calc R . .
H7B H 0.9128 0.0714 0.4972 0.049 Uiso 1 1 calc R . .
C3 C 0.8311(5) -0.0495(4) 0.1466(4) 0.0411(13) Uani 1 1 d . . .
H3A H 0.8333 -0.0677 0.0836 0.049 Uiso 1 1 calc R . .
C29 C 0.5388(5) 0.2988(4) -0.2800(4) 0.0313(11) Uani 1 1 d . . .
C43 C 0.6758(6) 0.4988(5) -0.4023(5) 0.0557(16) Uani 1 1 d . . .
H43A H 0.5937 0.4294 -0.4262 0.067 Uiso 1 1 calc R . .
H43B H 0.6811 0.5148 -0.4658 0.067 Uiso 1 1 calc R . .
C30 C 0.4382(5) 0.3211(4) -0.3088(4) 0.0411(13) Uani 1 1 d . . .
H30A H 0.4449 0.3734 -0.2578 0.049 Uiso 1 1 calc R . .
C4 C 0.9394(5) -0.0151(5) 0.2441(4) 0.0468(14) Uani 1 1 d . . .
H4A H 1.0140 -0.0125 0.2481 0.056 Uiso 1 1 calc R . .
C5 C 0.9386(5) 0.0157(4) 0.3368(4) 0.0438(14) Uani 1 1 d . . .
H5A H 1.0135 0.0401 0.4039 0.053 Uiso 1 1 calc R . .
C12 C 0.7731(5) 0.3069(4) 0.3892(4) 0.0384(13) Uani 1 1 d . . .
C10 C 0.9900(6) 0.3645(5) 0.4252(5) 0.0531(16) Uani 1 1 d . . .
H10A H 1.0685 0.4187 0.4318 0.064 Uiso 1 1 calc R . .
C45 C 0.8241(8) 0.6670(7) -0.2623(8) 0.120(4) Uani 1 1 d . . .
H45A H 0.8394 0.7052 -0.1938 0.144 Uiso 1 1 calc R . .
H45B H 0.8636 0.7241 -0.2919 0.144 Uiso 1 1 calc R . .
C42 C 0.0530(5) -0.1945(4) -0.9157(4) 0.0369(12) Uani 1 1 d . . .
H42A H 0.0114 -0.2459 -0.8830 0.044 Uiso 1 1 calc R . .
H42B H -0.0149 -0.1947 -0.9806 0.044 Uiso 1 1 calc R . .
C46 C 0.8803(6) 0.5919(5) -0.2463(5) 0.0589(17) Uani 1 1 d . . .
H46A H 0.9609 0.6256 -0.2491 0.071 Uiso 1 1 calc R . .
H46B H 0.8997 0.5790 -0.1764 0.071 Uiso 1 1 calc R . .
C27 C 0.7221(5) 0.3080(4) -0.1042(4) 0.0336(12) Uani 1 1 d . . .
C16 C 0.5442(6) 0.3901(5) 0.2103(5) 0.0503(15) Uani 1 1 d . . .
H16A H 0.5748 0.4554 0.2630 0.060 Uiso 1 1 calc R . .
C44 C 0.6835(7) 0.5946(6) -0.3382(6) 0.072(2) Uani 1 1 d . . .
H44A H 0.6488 0.6346 -0.3843 0.087 Uiso 1 1 calc R . .
H44B H 0.6357 0.5682 -0.2999 0.087 Uiso 1 1 calc R . .
C17 C 0.4641(6) 0.3750(5) 0.1043(5) 0.0553(16) Uani 1 1 d . . .
H17C H 0.4412 0.4297 0.0852 0.066 Uiso 1 1 calc R . .
O8 O 1.0291(3) 0.3824(3) -0.2692(3) 0.0526(10) Uani 1 1 d . . .
C41 C 0.2154(4) -0.0576(4) -0.7260(4) 0.0251(11) Uani 1 1 d . . .
C50 C 1.1260(6) 0.4799(5) -0.1763(5) 0.0563(16) Uani 1 1 d . . .
H50A H 1.0871 0.4978 -0.1375 0.068 Uiso 1 1 calc R . .
H50B H 1.1673 0.5452 -0.1972 0.068 Uiso 1 1 calc R . .
C47 C 1.0964(6) 0.3318(6) -0.2868(5) 0.072(2) Uani 1 1 d . . .
H47A H 1.0368 0.2510 -0.3245 0.087 Uiso 1 1 calc R . .
H47B H 1.1323 0.3660 -0.3310 0.087 Uiso 1 1 calc R . .
C49 C 1.2243(7) 0.4477(6) -0.1070(5) 0.074(2) Uani 1 1 d . . .
H49A H 1.3135 0.5100 -0.0764 0.089 Uiso 1 1 calc R . .
H49B H 1.2104 0.4257 -0.0483 0.089 Uiso 1 1 calc R . .
C48 C 1.1980(7) 0.3490(7) -0.1851(6) 0.084(2) Uani 1 1 d . . .
H48A H 1.2762 0.3655 -0.1888 0.101 Uiso 1 1 calc R . .
H48B H 1.1718 0.2816 -0.1622 0.101 Uiso 1 1 calc R . .
O6 O 0.1851(3) -0.1432(2) -0.6835(2) 0.0271(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Sb1 O3 92.51(14) . . ?
O1 Sb1 O2 97.52(13) . . ?
O3 Sb1 O2 90.36(14) . . ?
O4 Sb2 O6 96.50(13) . 2_654 ?
O4 Sb2 O5 88.38(13) . . ?
O6 Sb2 O5 90.92(12) 2_654 . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C34 O5 Sb2 121.2(3) . . ?
C20 O3 Sb1 126.0(3) . . ?
C1 O1 Sb1 146.4(3) . . ?
C22 O4 Sb2 122.8(3) . . ?
C13 O2 Sb1 116.9(3) . . ?
C12 C14 C15 116.5(4) . . ?
C12 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C12 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C39 C40 C41 118.8(4) . . ?
C39 C40 C42 119.4(4) . . ?
C41 C40 C42 121.6(4) . . ?
C43 O7 C46 109.0(4) . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C37 C36 C41 118.2(4) . . ?
C37 C36 C35 120.3(4) . . ?
C41 C36 C35 121.4(4) . . ?
C36 C35 C33 116.8(4) . . ?
C36 C35 H35A 108.1 . . ?
C33 C35 H35A 108.1 . . ?
C36 C35 H35B 108.1 . . ?
C33 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
O1 C1 C2 118.6(4) . . ?
O1 C1 C6 121.1(4) . . ?
C2 C1 C6 120.2(4) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C38 C39 C40 121.9(5) . . ?
C38 C39 H39A 119.1 . . ?
C40 C39 H39A 119.1 . . ?
C32 C33 C34 119.0(4) . . ?
C32 C33 C35 122.0(4) . . ?
C34 C33 C35 118.9(4) . . ?
C1 C2 C3 117.9(4) . . ?
C1 C2 C21 121.3(4) . . ?
C3 C2 C21 120.6(4) . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C7 119.9(5) . . ?
C1 C6 C7 120.3(4) . . ?
O5 C34 C33 118.1(4) . . ?
O5 C34 C29 120.6(4) . . ?
C33 C34 C29 121.2(4) . . ?
C18 C19 C20 118.8(5) . . ?
C18 C19 C21 123.1(5) . 2_655 ?
C20 C19 C21 118.1(4) . 2_655 ?
O3 C20 C19 117.6(4) . . ?
O3 C20 C15 120.9(5) . . ?
C19 C20 C15 121.4(5) . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 C42 121.1(5) . 2_654 ?
C22 C23 C42 120.2(4) . 2_654 ?
C26 C25 C24 118.6(5) . . ?
C26 C25 H25A 120.7 . . ?
C24 C25 H25A 120.7 . . ?
C27 C28 C29 118.8(4) . . ?
C27 C28 H28A 107.6 . . ?
C29 C28 H28A 107.6 . . ?
C27 C28 H28B 107.6 . . ?
C29 C28 H28B 107.6 . . ?
H28A C28 H28B 107.0 . . ?
C9 C8 C13 117.8(5) . . ?
C9 C8 C7 119.8(5) . . ?
C13 C8 C7 122.1(5) . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C2 C21 C19 116.9(4) . 2_655 ?
C2 C21 H21B 108.1 . . ?
C19 C21 H21B 108.1 2_655 . ?
C2 C21 H21C 108.1 . . ?
C19 C21 H21C 108.1 2_655 . ?
H21B C21 H21C 107.3 . . ?
C16 C15 C20 117.1(5) . . ?
C16 C15 C14 119.5(5) . . ?
C20 C15 C14 123.3(5) . . ?
C23 C24 C25 121.4(5) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C12 C13 O2 119.6(4) . . ?
C12 C13 C8 121.7(5) . . ?
O2 C13 C8 118.7(5) . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
O4 C22 C27 119.4(5) . . ?
O4 C22 C23 119.4(4) . . ?
C27 C22 C23 121.1(5) . . ?
C39 C38 C37 118.4(5) . . ?
C39 C38 H38A 120.8 . . ?
C37 C38 H38A 120.8 . . ?
C38 C37 C36 122.2(5) . . ?
C38 C37 H37A 118.9 . . ?
C36 C37 H37A 118.9 . . ?
C8 C7 C6 107.1(4) . . ?
C8 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C4 C3 C2 121.8(5) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C30 C29 C34 116.9(4) . . ?
C30 C29 C28 119.5(4) . . ?
C34 C29 C28 123.6(4) . . ?
O7 C43 C44 106.0(5) . . ?
O7 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
O7 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C31 C30 C29 122.6(5) . . ?
C31 C30 H30A 118.7 . . ?
C29 C30 H30A 118.7 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C13 C12 C11 118.7(5) . . ?
C13 C12 C14 121.1(5) . . ?
C11 C12 C14 120.2(5) . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C44 C45 C46 106.4(6) . . ?
C44 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
C44 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C23 C42 C40 107.5(4) 2_654 . ?
C23 C42 H42A 110.2 2_654 . ?
C40 C42 H42A 110.2 . . ?
C23 C42 H42B 110.2 2_654 . ?
C40 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O7 C46 C45 106.4(5) . . ?
O7 C46 H46A 110.5 . . ?
C45 C46 H46A 110.5 . . ?
O7 C46 H46B 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.6 . . ?
C26 C27 C22 118.3(5) . . ?
C26 C27 C28 121.4(4) . . ?
C22 C27 C28 120.2(5) . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C45 C44 C43 103.2(6) . . ?
C45 C44 H44A 111.1 . . ?
C43 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C43 C44 H44B 111.1 . . ?
H44A C44 H44B 109.1 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17C 120.2 . . ?
C18 C17 H17C 120.2 . . ?
C47 O8 C50 105.7(4) . . ?
O6 C41 C40 120.6(4) . . ?
O6 C41 C36 118.8(4) . . ?
C40 C41 C36 120.4(4) . . ?
O8 C50 C49 105.0(5) . . ?
O8 C50 H50A 110.8 . . ?
C49 C50 H50A 110.8 . . ?
O8 C50 H50B 110.8 . . ?
C49 C50 H50B 110.8 . . ?
H50A C50 H50B 108.8 . . ?
C48 C47 O8 107.8(5) . . ?
C48 C47 H47A 110.1 . . ?
O8 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
O8 C47 H47B 110.1 . . ?
H47A C47 H47B 108.5 . . ?
C48 C49 C50 103.3(5) . . ?
C48 C49 H49A 111.1 . . ?
C50 C49 H49A 111.1 . . ?
C48 C49 H49B 111.1 . . ?
C50 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
C47 C48 C49 106.9(6) . . ?
C47 C48 H48A 110.4 . . ?
C49 C48 H48A 110.4 . . ?
C47 C48 H48B 110.3 . . ?
C49 C48 H48B 110.3 . . ?
H48A C48 H48B 108.6 . . ?
C41 O6 Sb2 136.0(3) . 2_654 ?
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 O1 1.940(3) . ?
Sb1 O3 1.975(3) . ?
Sb1 O2 1.988(3) . ?
Sb2 O4 1.964(3) . ?
Sb2 O6 1.975(3) 2_654 ?
Sb2 O5 2.026(3) . ?
C11 C10 1.376(8) . ?
C11 C12 1.390(8) . ?
C11 H11A 0.9400 . ?
O5 C34 1.376(5) . ?
O3 C20 1.370(6) . ?
O1 C1 1.371(5) . ?
O4 C22 1.376(6) . ?
O2 C13 1.391(6) . ?
C14 C12 1.497(7) . ?
C14 C15 1.505(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C40 C39 1.380(7) . ?
C40 C41 1.398(6) . ?
C40 C42 1.520(6) . ?
O7 C43 1.430(7) . ?
O7 C46 1.440(6) . ?
C26 C25 1.378(7) . ?
C26 C27 1.379(7) . ?
C26 H26A 0.9400 . ?
C36 C37 1.382(7) . ?
C36 C41 1.405(6) . ?
C36 C35 1.506(6) . ?
C35 C33 1.524(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C1 C2 1.398(7) . ?
C1 C6 1.402(7) . ?
C9 C10 1.382(8) . ?
C9 C8 1.389(8) . ?
C9 H9A 0.9400 . ?
C18 C19 1.373(7) . ?
C18 C17 1.385(7) . ?
C18 H18A 0.9400 . ?
C39 C38 1.381(7) . ?
C39 H39A 0.9400 . ?
C33 C32 1.382(6) . ?
C33 C34 1.391(6) . ?
C2 C3 1.400(7) . ?
C2 C21 1.500(7) . ?
C6 C5 1.374(7) . ?
C6 C7 1.510(7) . ?
C34 C29 1.413(6) . ?
C19 C20 1.392(7) . ?
C19 C21 1.516(6) 2_655 ?
C20 C15 1.415(7) . ?
C23 C24 1.386(7) . ?
C23 C22 1.387(7) . ?
C23 C42 1.525(6) 2_654 ?
C25 C24 1.387(7) . ?
C25 H25A 0.9400 . ?
C28 C27 1.499(7) . ?
C28 C29 1.520(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C8 C13 1.403(7) . ?
C8 C7 1.495(7) . ?
C31 C30 1.361(7) . ?
C31 C32 1.386(7) . ?
C31 H31A 0.9400 . ?
C21 C19 1.516(6) 2_655 ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 C16 1.381(7) . ?
C24 H24A 0.9400 . ?
C13 C12 1.379(7) . ?
C32 H32A 0.9400 . ?
C22 C27 1.393(7) . ?
C38 C37 1.380(7) . ?
C38 H38A 0.9400 . ?
C37 H37A 0.9400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C3 C4 1.364(7) . ?
C3 H3A 0.9400 . ?
C29 C30 1.380(7) . ?
C43 C44 1.496(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C30 H30A 0.9400 . ?
C4 C5 1.379(7) . ?
C4 H4A 0.9400 . ?
C5 H5A 0.9400 . ?
C10 H10A 0.9400 . ?
C45 C44 1.473(9) . ?
C45 C46 1.483(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C42 C23 1.525(6) 2_654 ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C16 C17 1.375(8) . ?
C16 H16A 0.9400 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C17 H17C 0.9400 . ?
O8 C47 1.419(7) . ?
O8 C50 1.438(6) . ?
C41 O6 1.355(5) . ?
C50 C49 1.520(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C47 C48 1.417(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C49 C48 1.513(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
O6 Sb2 1.975(3) 2_654 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Sb2 O5 C34 94.3(3) . . . . ?
O6 Sb2 O5 C34 -169.2(3) 2_654 . . . ?
O1 Sb1 O3 C20 172.8(4) . . . . ?
O2 Sb1 O3 C20 -89.7(4) . . . . ?
O3 Sb1 O1 C1 40.7(5) . . . . ?
O2 Sb1 O1 C1 -50.0(6) . . . . ?
O6 Sb2 O4 C22 -66.3(4) 2_654 . . . ?
O5 Sb2 O4 C22 24.4(3) . . . . ?
O1 Sb1 O2 C13 62.1(3) . . . . ?
O3 Sb1 O2 C13 -30.5(3) . . . . ?
C37 C36 C35 C33 53.2(6) . . . . ?
C41 C36 C35 C33 -130.7(4) . . . . ?
Sb1 O1 C1 C2 -112.3(5) . . . . ?
Sb1 O1 C1 C6 70.7(7) . . . . ?
C41 C40 C39 C38 1.5(7) . . . . ?
C42 C40 C39 C38 -173.3(4) . . . . ?
C36 C35 C33 C32 26.5(6) . . . . ?
C36 C35 C33 C34 -156.7(4) . . . . ?
O1 C1 C2 C3 -174.0(4) . . . . ?
C6 C1 C2 C3 3.1(7) . . . . ?
O1 C1 C2 C21 10.2(7) . . . . ?
C6 C1 C2 C21 -172.7(5) . . . . ?
O1 C1 C6 C5 172.3(5) . . . . ?
C2 C1 C6 C5 -4.8(8) . . . . ?
O1 C1 C6 C7 -16.5(7) . . . . ?
C2 C1 C6 C7 166.5(4) . . . . ?
Sb2 O5 C34 C33 101.7(4) . . . . ?
Sb2 O5 C34 C29 -80.6(5) . . . . ?
C32 C33 C34 O5 175.2(4) . . . . ?
C35 C33 C34 O5 -1.7(6) . . . . ?
C32 C33 C34 C29 -2.5(7) . . . . ?
C35 C33 C34 C29 -179.4(4) . . . . ?
C17 C18 C19 C20 -1.7(8) . . . . ?
C17 C18 C19 C21 178.0(5) . . . 2_655 ?
Sb1 O3 C20 C19 -103.2(4) . . . . ?
Sb1 O3 C20 C15 79.5(5) . . . . ?
C18 C19 C20 O3 -174.6(4) . . . . ?
C21 C19 C20 O3 5.7(7) 2_655 . . . ?
C18 C19 C20 C15 2.7(8) . . . . ?
C21 C19 C20 C15 -177.0(5) 2_655 . . . ?
C27 C26 C25 C24 -3.1(7) . . . . ?
C10 C9 C8 C13 -2.0(8) . . . . ?
C10 C9 C8 C7 172.2(5) . . . . ?
C1 C2 C21 C19 -129.3(5) . . . 2_655 ?
C3 C2 C21 C19 55.1(7) . . . 2_655 ?
O3 C20 C15 C16 175.1(5) . . . . ?
C19 C20 C15 C16 -2.1(8) . . . . ?
O3 C20 C15 C14 -7.1(8) . . . . ?
C19 C20 C15 C14 175.7(5) . . . . ?
C12 C14 C15 C16 -137.3(6) . . . . ?
C12 C14 C15 C20 44.9(8) . . . . ?
C22 C23 C24 C25 2.3(7) . . . . ?
C42 C23 C24 C25 -170.9(4) 2_654 . . . ?
C26 C25 C24 C23 2.8(7) . . . . ?
Sb1 O2 C13 C12 86.9(5) . . . . ?
Sb1 O2 C13 C8 -90.2(5) . . . . ?
C9 C8 C13 C12 2.2(7) . . . . ?
C7 C8 C13 C12 -171.8(5) . . . . ?
C9 C8 C13 O2 179.2(4) . . . . ?
C7 C8 C13 O2 5.2(7) . . . . ?
C34 C33 C32 C31 -0.6(7) . . . . ?
C35 C33 C32 C31 176.2(5) . . . . ?
C30 C31 C32 C33 1.6(8) . . . . ?
Sb2 O4 C22 C27 -86.3(5) . . . . ?
Sb2 O4 C22 C23 94.1(4) . . . . ?
C24 C23 C22 O4 172.4(4) . . . . ?
C42 C23 C22 O4 -14.4(6) 2_654 . . . ?
C24 C23 C22 C27 -7.2(7) . . . . ?
C42 C23 C22 C27 166.1(4) 2_654 . . . ?
C40 C39 C38 C37 0.6(7) . . . . ?
C39 C38 C37 C36 -1.2(7) . . . . ?
C41 C36 C37 C38 -0.3(7) . . . . ?
C35 C36 C37 C38 175.9(4) . . . . ?
C9 C8 C7 C6 -68.3(6) . . . . ?
C13 C8 C7 C6 105.6(5) . . . . ?
C5 C6 C7 C8 96.0(6) . . . . ?
C1 C6 C7 C8 -75.2(6) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C21 C2 C3 C4 176.3(5) . . . . ?
O5 C34 C29 C30 -173.1(4) . . . . ?
C33 C34 C29 C30 4.5(7) . . . . ?
O5 C34 C29 C28 9.9(7) . . . . ?
C33 C34 C29 C28 -172.5(5) . . . . ?
C27 C28 C29 C30 135.0(5) . . . . ?
C27 C28 C29 C34 -48.1(7) . . . . ?
C46 O7 C43 C44 -20.7(7) . . . . ?
C32 C31 C30 C29 0.6(9) . . . . ?
C34 C29 C30 C31 -3.6(8) . . . . ?
C28 C29 C30 C31 173.5(5) . . . . ?
C2 C3 C4 C5 -2.4(9) . . . . ?
C1 C6 C5 C4 2.9(8) . . . . ?
C7 C6 C5 C4 -168.4(5) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
O2 C13 C12 C11 -178.6(4) . . . . ?
C8 C13 C12 C11 -1.6(7) . . . . ?
O2 C13 C12 C14 0.7(7) . . . . ?
C8 C13 C12 C14 177.8(5) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C10 C11 C12 C14 -178.6(5) . . . . ?
C15 C14 C12 C13 -97.5(6) . . . . ?
C15 C14 C12 C11 81.9(6) . . . . ?
C12 C11 C10 C9 -0.6(8) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C39 C40 C42 C23 88.5(5) . . . 2_654 ?
C41 C40 C42 C23 -86.2(5) . . . 2_654 ?
C43 O7 C46 C45 3.3(8) . . . . ?
C44 C45 C46 O7 15.7(10) . . . . ?
C25 C26 C27 C22 -1.6(7) . . . . ?
C25 C26 C27 C28 -179.3(4) . . . . ?
O4 C22 C27 C26 -172.7(4) . . . . ?
C23 C22 C27 C26 6.8(7) . . . . ?
O4 C22 C27 C28 5.0(6) . . . . ?
C23 C22 C27 C28 -175.4(4) . . . . ?
C29 C28 C27 C26 -89.7(6) . . . . ?
C29 C28 C27 C22 92.6(6) . . . . ?
C20 C15 C16 C17 0.5(9) . . . . ?
C14 C15 C16 C17 -177.4(6) . . . . ?
C46 C45 C44 C43 -27.5(9) . . . . ?
O7 C43 C44 C45 29.6(8) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C19 C18 C17 C16 0.1(9) . . . . ?
C39 C40 C41 O6 172.6(4) . . . . ?
C42 C40 C41 O6 -12.7(6) . . . . ?
C39 C40 C41 C36 -3.0(6) . . . . ?
C42 C40 C41 C36 171.7(4) . . . . ?
C37 C36 C41 O6 -173.2(4) . . . . ?
C35 C36 C41 O6 10.6(6) . . . . ?
C37 C36 C41 C40 2.4(6) . . . . ?
C35 C36 C41 C40 -173.7(4) . . . . ?
C47 O8 C50 C49 -32.3(7) . . . . ?
C50 O8 C47 C48 33.9(8) . . . . ?
O8 C50 C49 C48 19.0(7) . . . . ?
O8 C47 C48 C49 -21.0(9) . . . . ?
C50 C49 C48 C47 0.8(9) . . . . ?
C40 C41 O6 Sb2 80.3(5) . . . 2_654 ?
C36 C41 O6 Sb2 -104.1(4) . . . 2_654 ?
