#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:46:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178581 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/92/4069264.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_4069264
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Thirumoorthi, Ramalingam'
_publ_contact_author             'Vadapalli Chandrasekhar'
_publ_section_title
;
 A Nonanuclear Organostiboxane Cage
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2637
_journal_paper_doi               10.1021/om900113q
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         '(C98 H125 O26 P4 Sb9), 2(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C102 H133 N2 O27 P4 Sb9'
_chemical_formula_weight         3038.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.420(3)
_cell_length_b                   15.122(3)
_cell_length_c                   25.599(5)
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.43
_cell_volume                     5963(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.6758
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.087
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         10482
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0561P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                8711
_reflns_number_total             10482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900113q_si_001.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2/n  '
_cod_database_code               4069264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.24708(2) 0.35640(2) 0.876616(12) 0.02457(10) Uani 1 1 d . . .
Sb2 Sb 0.17200(2) 0.19279(2) 0.941467(12) 0.02446(10) Uani 1 1 d . . .
Sb3 Sb 0.14760(2) 0.36263(2) 0.743023(12) 0.02306(9) Uani 1 1 d . . .
Sb4 Sb 0.06414(2) 0.21692(2) 0.815709(12) 0.02337(9) Uani 1 1 d . . .
Sb5 Sb 0.2500 0.13722(3) 0.7500 0.02578(12) Uani 1 2 d S . .
P1 P 0.35459(9) 0.28903(9) 0.98033(5) 0.0316(3) Uani 1 1 d . . .
P2 P -0.06380(9) 0.34646(9) 0.88257(6) 0.0345(3) Uani 1 1 d . . .
O1 O 0.3339(2) 0.3628(2) 0.94067(13) 0.0290(8) Uani 1 1 d . A .
O2 O 0.2779(2) 0.2307(2) 0.99371(12) 0.0301(8) Uani 1 1 d . A .
O3 O 0.1608(2) 0.3301(2) 0.93375(13) 0.0280(8) Uani 1 1 d D . .
H3 H 0.1074(18) 0.330(10) 0.928(6) 0.22(6) Uiso 1 1 d D . .
O4 O 0.2596(2) 0.2268(2) 0.88691(12) 0.0235(7) Uani 1 1 d . . .
O5 O 0.1471(2) 0.3314(2) 0.82357(12) 0.0243(7) Uani 1 1 d . . .
O6 O 0.2500 0.4385(3) 0.7500 0.0256(10) Uani 1 2 d S . .
O7 O 0.1548(2) 0.3512(2) 0.66725(12) 0.0257(7) Uani 1 1 d . . .
O8 O 0.0644(2) 0.2651(2) 0.74305(12) 0.0264(7) Uani 1 1 d . . .
O9 O 0.0753(2) 0.1856(2) 0.88919(12) 0.0241(7) Uani 1 1 d . . .
O10 O -0.0320(2) 0.3044(2) 0.83180(13) 0.0305(8) Uani 1 1 d . . .
O11 O 0.0063(2) 0.3804(2) 0.92031(15) 0.0406(9) Uani 1 1 d . . .
O12 O 0.2500 0.2706(3) 0.7500 0.0208(10) Uani 1 2 d S . .
O13 O 0.1614(2) 0.13919(19) 0.80019(12) 0.0237(7) Uani 1 1 d . . .
O14 O 0.3397(2) 0.1474(2) 0.81298(13) 0.0268(8) Uani 1 1 d D . .
H14A H 0.374(3) 0.184(3) 0.8019(19) 0.027(15) Uiso 1 1 d D . .
H14B H 0.306(4) 0.175(4) 0.832(2) 0.07(2) Uiso 1 1 d D . .
C1 C 0.3993(5) 0.2918(6) 1.0875(2) 0.075(2) Uani 1 1 d . . .
H1A H 0.3970 0.2273 1.0834 0.112 Uiso 1 1 calc R A .
H1B H 0.3436 0.3132 1.0994 0.112 Uiso 1 1 calc R . .
H1C H 0.4457 0.3074 1.1132 0.112 Uiso 1 1 calc R . .
C2 C 0.4174(4) 0.3341(5) 1.0352(2) 0.0560(18) Uani 1 1 d . A .
C3 C 0.4153(5) 0.4355(5) 1.0410(3) 0.076(2) Uani 1 1 d . . .
H3A H 0.4637 0.4546 1.0644 0.115 Uiso 1 1 calc R A .
H3B H 0.3603 0.4534 1.0556 0.115 Uiso 1 1 calc R . .
H3C H 0.4206 0.4630 1.0066 0.115 Uiso 1 1 calc R . .
C4 C 0.4968(7) 0.3164(8) 1.0041(4) 0.036(2) Uiso 0.55 1 d P A 1
C4A C 0.5025(8) 0.2699(9) 1.0163(5) 0.038(3) Uiso 0.45 1 d P A 2
C5 C 0.5768(8) 0.2931(8) 1.0373(5) 0.065(3) Uiso 0.60 1 d P A 1
C5A C 0.5820(12) 0.3313(12) 1.0018(7) 0.061(5) Uiso 0.40 1 d P A 2
C6 C 0.4897(4) 0.2392(5) 0.9132(2) 0.0491(16) Uani 1 1 d . . .
H6A H 0.4795 0.2993 0.8999 0.074 Uiso 1 1 calc R A .
H6B H 0.4597 0.1967 0.8899 0.074 Uiso 1 1 calc R . .
H6C H 0.5522 0.2268 0.9146 0.074 Uiso 1 1 calc R . .
C7 C 0.4553(4) 0.2314(4) 0.9678(2) 0.0452(15) Uani 1 1 d . A .
C8 C 0.4565(5) 0.1357(5) 0.9852(3) 0.071(2) Uani 1 1 d . . .
H8A H 0.5168 0.1157 0.9903 0.107 Uiso 1 1 calc R A .
H8B H 0.4265 0.0992 0.9585 0.107 Uiso 1 1 calc R . .
H8C H 0.4271 0.1304 1.0182 0.107 Uiso 1 1 calc R . .
C9 C 0.2305(4) 0.4945(3) 0.8797(2) 0.0318(12) Uani 1 1 d . . .
C10 C 0.1594(4) 0.5312(4) 0.9003(2) 0.0396(13) Uani 1 1 d . . .
H10 H 0.1170 0.4942 0.9151 0.048 Uiso 1 1 calc R . .
C11 C 0.1478(4) 0.6232(4) 0.9001(2) 0.0470(15) Uani 1 1 d . . .
H11 H 0.0984 0.6489 0.9150 0.056 Uiso 1 1 calc R . .
C12 C 0.2097(5) 0.6765(4) 0.8776(2) 0.0523(17) Uani 1 1 d . . .
H12 H 0.2024 0.7389 0.8766 0.063 Uiso 1 1 calc R . .
C13 C 0.2803(4) 0.6391(4) 0.8572(2) 0.0472(16) Uani 1 1 d . . .
H13 H 0.3223 0.6760 0.8421 0.057 Uiso 1 1 calc R . .
C14 C 0.2929(4) 0.5489(3) 0.8576(2) 0.0372(13) Uani 1 1 d . . .
H14 H 0.3431 0.5238 0.8432 0.045 Uiso 1 1 calc R . .
C15 C 0.0925(3) 0.1909(3) 1.00728(18) 0.0250(11) Uani 1 1 d . . .
C16 C 0.0351(4) 0.1219(3) 1.0116(2) 0.0373(13) Uani 1 1 d . . .
H16 H 0.0306 0.0782 0.9850 0.045 Uiso 1 1 calc R . .
C17 C -0.0174(4) 0.1158(4) 1.0555(2) 0.0443(15) Uani 1 1 d . . .
H17 H -0.0575 0.0686 1.0585 0.053 Uiso 1 1 calc R . .
C18 C -0.0091(4) 0.1796(4) 1.0938(2) 0.0403(14) Uani 1 1 d . . .
H18 H -0.0434 0.1758 1.1237 0.048 Uiso 1 1 calc R . .
C19 C 0.0480(4) 0.2487(4) 1.0894(2) 0.0433(14) Uani 1 1 d . . .
H19 H 0.0528 0.2923 1.1161 0.052 Uiso 1 1 calc R . .
C20 C 0.0990(3) 0.2550(4) 1.0457(2) 0.0374(13) Uani 1 1 d . . .
H20 H 0.1380 0.3032 1.0424 0.045 Uiso 1 1 calc R . .
C21 C 0.2154(3) 0.0589(3) 0.94069(19) 0.0291(11) Uani 1 1 d . . .
C22 C 0.2456(4) 0.0196(4) 0.9869(2) 0.0381(13) Uani 1 1 d . . .
H22 H 0.2467 0.0522 1.0187 0.046 Uiso 1 1 calc R . .
C23 C 0.2741(4) -0.0667(4) 0.9867(2) 0.0500(16) Uani 1 1 d . . .
H23 H 0.2939 -0.0941 1.0185 0.060 Uiso 1 1 calc R . .
C24 C 0.2737(4) -0.1133(4) 0.9402(2) 0.0476(15) Uani 1 1 d . . .
H24 H 0.2935 -0.1727 0.9402 0.057 Uiso 1 1 calc R . .
C25 C 0.2449(4) -0.0745(3) 0.8940(2) 0.0388(13) Uani 1 1 d . . .
H25 H 0.2452 -0.1067 0.8621 0.047 Uiso 1 1 calc R . .
C26 C 0.2155(3) 0.0119(3) 0.8945(2) 0.0302(11) Uani 1 1 d . . .
H26 H 0.1952 0.0390 0.8628 0.036 Uiso 1 1 calc R . .
C27 C 0.0600(3) 0.4707(3) 0.74039(19) 0.0298(11) Uani 1 1 d . . .
C28 C -0.0145(3) 0.4656(4) 0.7075(2) 0.0354(12) Uani 1 1 d . . .
H28 H -0.0284 0.4122 0.6894 0.043 Uiso 1 1 calc R . .
C29 C -0.0677(4) 0.5387(4) 0.7013(2) 0.0475(15) Uani 1 1 d . . .
H29 H -0.1183 0.5358 0.6788 0.057 Uiso 1 1 calc R . .
C30 C -0.0476(4) 0.6159(4) 0.7278(2) 0.0459(15) Uani 1 1 d . . .
H30 H -0.0843 0.6661 0.7235 0.055 Uiso 1 1 calc R . .
C31 C 0.0247(4) 0.6205(4) 0.7603(3) 0.0494(16) Uani 1 1 d . . .
H31 H 0.0377 0.6737 0.7788 0.059 Uiso 1 1 calc R . .
C32 C 0.0791(4) 0.5487(3) 0.7665(2) 0.0382(13) Uani 1 1 d . . .
H32 H 0.1298 0.5528 0.7887 0.046 Uiso 1 1 calc R . .
C33 C -0.1468(5) 0.2834(5) 0.9698(3) 0.065(2) Uani 1 1 d . . .
H33A H -0.1390 0.3440 0.9827 0.097 Uiso 1 1 calc R B .
H33B H -0.0975 0.2470 0.9824 0.097 Uiso 1 1 calc R . .
H33C H -0.2006 0.2589 0.9827 0.097 Uiso 1 1 calc R . .
C34 C -0.1516(4) 0.2838(4) 0.9105(2) 0.0444(15) Uani 1 1 d . B .
C35 C -0.1544(6) 0.1781(6) 0.8971(4) 0.046(2) Uiso 0.70 1 d P B 1
C35A C -0.1872(15) 0.2047(15) 0.8816(9) 0.049(5) Uiso 0.30 1 d P B 2
C36 C -0.2170(6) 0.3430(6) 0.8810(4) 0.049(2) Uiso 0.70 1 d PD B 1
C36A C -0.2063(14) 0.3843(15) 0.9045(9) 0.048(5) Uiso 0.30 1 d P B 2
C37 C -0.2981(10) 0.3652(10) 0.9001(6) 0.075(4) Uiso 0.55 1 d P B 1
C37A C -0.2683(10) 0.3032(11) 0.8374(6) 0.067(4) Uiso 0.45 1 d PD C 2
C38 C -0.1555(6) 0.5027(6) 0.9041(4) 0.062(2) Uiso 0.75 1 d P B 1
C38A C -0.1279(17) 0.5318(19) 0.8729(11) 0.056(7) Uiso 0.25 1 d P B 2
C39 C -0.1518(4) 0.4232(4) 0.8654(3) 0.0482(15) Uani 1 1 d . B .
C40 C -0.1576(7) 0.4541(8) 0.8108(4) 0.051(3) Uiso 0.65 1 d P B 1
C40A C -0.1837(13) 0.4211(14) 0.8027(8) 0.051(5) Uiso 0.35 1 d P B 2
C41 C -0.0262(3) 0.1184(3) 0.79324(19) 0.0280(11) Uani 1 1 d . . .
C42 C -0.0215(4) 0.0359(4) 0.8155(2) 0.0410(14) Uani 1 1 d . . .
H42 H 0.0182 0.0255 0.8443 0.049 Uiso 1 1 calc R . .
C43 C -0.0738(4) -0.0322(4) 0.7966(3) 0.0526(16) Uani 1 1 d . . .
H43 H -0.0684 -0.0894 0.8117 0.063 Uiso 1 1 calc R . .
C44 C -0.1342(4) -0.0175(4) 0.7557(3) 0.0533(17) Uani 1 1 d . . .
H44 H -0.1705 -0.0641 0.7429 0.064 Uiso 1 1 calc R . .
C45 C -0.1405(4) 0.0660(5) 0.7339(3) 0.0599(19) Uani 1 1 d . . .
H45 H -0.1821 0.0771 0.7062 0.072 Uiso 1 1 calc R . .
C46 C -0.0869(4) 0.1333(4) 0.7520(2) 0.0388(13) Uani 1 1 d . . .
H46 H -0.0912 0.1901 0.7363 0.047 Uiso 1 1 calc R . .
C47 C 0.2500 -0.0035(4) 0.7500 0.0311(17) Uani 1 2 d S . .
C48 C 0.3277(4) -0.0497(3) 0.7463(2) 0.0398(14) Uani 1 1 d . . .
H48 H 0.3812 -0.0193 0.7437 0.048 Uiso 1 1 calc R . .
C49 C 0.3248(5) -0.1421(4) 0.7467(2) 0.0575(19) Uani 1 1 d . . .
H49 H 0.3774 -0.1744 0.7445 0.069 Uiso 1 1 calc R . .
C50 C 0.2500 -0.1868(6) 0.7500 0.056(3) Uani 1 2 d S . .
H50 H 0.2500 -0.2496 0.7500 0.067 Uiso 1 2 calc SR . .
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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
O7 Sb1 O4 87.89(13) 2_556 .
O7 Sb1 O5 101.20(13) 2_556 .
O4 Sb1 O5 88.38(13) . .
O7 Sb1 O3 162.87(14) 2_556 .
O4 Sb1 O3 77.13(13) . .
O5 Sb1 O3 86.80(13) . .
O7 Sb1 O1 88.10(13) 2_556 .
O4 Sb1 O1 83.45(13) . .
O5 Sb1 O1 167.41(12) . .
O3 Sb1 O1 82.06(14) . .
O7 Sb1 C9 99.32(17) 2_556 .
O4 Sb1 C9 170.06(16) . .
O5 Sb1 C9 96.84(17) . .
O3 Sb1 C9 94.67(17) . .
O1 Sb1 C9 89.93(17) . .
O7 Sb1 Sb2 125.36(10) 2_556 .
O4 Sb1 Sb2 37.72(9) . .
O5 Sb1 Sb2 85.57(9) . .
O3 Sb1 Sb2 39.45(10) . .
O1 Sb1 Sb2 82.10(9) . .
C9 Sb1 Sb2 134.02(14) . .
O9 Sb2 O4 93.02(13) . .
O9 Sb2 O3 86.20(14) . .
O4 Sb2 O3 74.96(12) . .
O9 Sb2 C15 95.29(16) . .
O4 Sb2 C15 164.29(16) . .
O3 Sb2 C15 92.30(16) . .
O9 Sb2 C21 99.80(17) . .
O4 Sb2 C21 90.89(15) . .
O3 Sb2 C21 164.98(16) . .
C15 Sb2 C21 100.76(18) . .
O9 Sb2 O2 167.38(13) . .
O4 Sb2 O2 81.44(12) . .
O3 Sb2 O2 81.43(14) . .
C15 Sb2 O2 87.69(16) . .
C21 Sb2 O2 91.65(17) . .
O9 Sb2 Sb1 88.31(9) . .
O4 Sb2 Sb1 36.31(9) . .
O3 Sb2 Sb1 38.69(9) . .
C15 Sb2 Sb1 130.62(13) . .
C21 Sb2 Sb1 127.15(13) . .
O2 Sb2 Sb1 80.50(9) . .
O6 Sb3 O8 166.14(14) . .
O6 Sb3 O7 93.52(10) . .
O8 Sb3 O7 89.99(13) . .
O6 Sb3 O12 77.32(14) . .
O8 Sb3 O12 89.48(13) . .
O7 Sb3 O12 87.18(9) . .
O6 Sb3 O5 94.57(9) . .
O8 Sb3 O5 78.50(13) . .
O7 Sb3 O5 161.79(13) . .
O12 Sb3 O5 78.75(9) . .
O6 Sb3 C27 93.51(17) . .
O8 Sb3 C27 99.48(17) . .
O7 Sb3 C27 95.76(16) . .
O12 Sb3 C27 170.55(17) . .
O5 Sb3 C27 99.99(16) . .
O6 Sb3 Sb3 35.95(10) . 2_556
O8 Sb3 Sb3 130.71(9) . 2_556
O7 Sb3 Sb3 90.68(10) . 2_556
O12 Sb3 Sb3 41.36(9) . 2_556
O5 Sb3 Sb3 86.36(9) . 2_556
C27 Sb3 Sb3 129.43(14) . 2_556
O6 Sb3 Sb4 134.20(5) . .
O8 Sb3 Sb4 36.62(9) . .
O7 Sb3 Sb4 124.02(10) . .
O12 Sb3 Sb4 79.30(7) . .
O5 Sb3 Sb4 42.16(8) . .
C27 Sb3 Sb4 106.17(13) . .
Sb3 Sb3 Sb4 111.13(2) 2_556 .
O9 Sb4 O13 90.79(13) . .
O9 Sb4 O8 171.14(13) . .
O13 Sb4 O8 89.85(13) . .
O9 Sb4 O10 89.83(13) . .
O13 Sb4 O10 176.44(13) . .
O8 Sb4 O10 89.00(13) . .
O9 Sb4 C41 96.99(16) . .
O13 Sb4 C41 91.32(16) . .
O8 Sb4 C41 91.83(16) . .
O10 Sb4 C41 92.09(16) . .
O9 Sb4 O5 94.50(13) . .
O13 Sb4 O5 92.56(12) . .
O8 Sb4 O5 76.64(12) . .
O10 Sb4 O5 83.89(13) . .
C41 Sb4 O5 167.82(16) . .
O9 Sb4 Sb3 135.48(10) . .
O13 Sb4 Sb3 87.95(9) . .
O8 Sb4 Sb3 35.72(9) . .
O10 Sb4 Sb3 89.14(9) . .
C41 Sb4 Sb3 127.53(13) . .
O5 Sb4 Sb3 41.19(8) . .
O13 Sb5 O13 178.22(18) . 2_556
O13 Sb5 O12 89.11(9) . .
O13 Sb5 O12 89.11(9) 2_556 .
O13 Sb5 O14 87.07(14) . .
O13 Sb5 O14 92.80(14) 2_556 .
O12 Sb5 O14 85.76(10) . .
O13 Sb5 O14 92.80(14) . 2_556
O13 Sb5 O14 87.07(14) 2_556 2_556
O12 Sb5 O14 85.76(9) . 2_556
O14 Sb5 O14 171.52(19) . 2_556
O13 Sb5 C47 90.89(9) . .
O13 Sb5 C47 90.89(9) 2_556 .
O12 Sb5 C47 180.000(2) . .
O14 Sb5 C47 94.24(9) . .
O14 Sb5 C47 94.24(10) 2_556 .
O2 P1 O1 115.4(2) . .
O2 P1 C2 116.0(3) . .
O1 P1 C2 109.2(3) . .
O2 P1 C7 116.0(2) . .
O1 P1 C7 112.7(2) . .
C2 P1 C7 83.4(3) . .
O2 P1 C4 142.0(3) . .
O1 P1 C4 102.3(3) . .
C2 P1 C4 41.3(3) . .
C7 P1 C4 47.1(3) . .
O11 P2 O10 115.7(2) . .
O11 P2 C34 116.7(3) . .
O10 P2 C34 112.6(2) . .
O11 P2 C39 116.3(3) . .
O10 P2 C39 108.6(3) . .
C34 P2 C39 82.4(3) . .
O11 P2 C36A 114.4(6) . .
O10 P2 C36A 129.3(6) . .
C34 P2 C36A 47.0(6) . .
C39 P2 C36A 38.2(5) . .
O11 P2 C36 135.0(3) . .
O10 P2 C36 109.3(3) . .
C34 P2 C36 40.1(3) . .
C39 P2 C36 43.7(3) . .
C36A P2 C36 21.4(5) . .
P1 O1 Sb1 126.74(19) . .
P1 O2 Sb2 126.24(19) . .
Sb1 O3 Sb2 101.87(14) . .
Sb1 O3 H3 124(10) . .
Sb2 O3 H3 95(10) . .
Sb1 O4 Sb2 105.97(14) . .
Sb1 O5 Sb3 124.82(15) . .
Sb1 O5 Sb4 129.58(16) . .
Sb3 O5 Sb4 96.65(12) . .
Sb3 O6 Sb3 108.1(2) . 2_556
Sb1 O7 Sb3 130.96(18) 2_556 .
Sb3 O8 Sb4 107.66(15) . .
Sb4 O9 Sb2 132.87(17) . .
P2 O10 Sb4 134.1(2) . .
Sb5 O12 Sb3 131.36(9) . 2_556
Sb5 O12 Sb3 131.36(9) . .
Sb3 O12 Sb3 97.27(17) 2_556 .
Sb5 O13 Sb4 136.03(16) . .
Sb5 O14 H14A 102(4) . .
Sb5 O14 H14B 94(5) . .
H14A O14 H14B 107(6) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C2 C1 124.9(7) . .
C4 C2 C3 104.3(7) . .
C1 C2 C3 109.3(5) . .
C4 C2 C4A 26.7(5) . .
C1 C2 C4A 100.4(7) . .
C3 C2 C4A 127.5(7) . .
C4 C2 P1 86.7(5) . .
C1 C2 P1 114.4(5) . .
C3 C2 P1 116.0(5) . .
C4A C2 P1 87.6(5) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C2 114.0(9) . .
C5 C4 C7 114.2(9) . .
C2 C4 C7 97.4(6) . .
C5 C4 P1 149.1(9) . .
C2 C4 P1 52.0(4) . .
C7 C4 P1 51.9(3) . .
C7 C4A C5A 112.0(11) . .
C7 C4A C2 95.9(7) . .
C5A C4A C2 109.9(11) . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C6 110.2(6) . .
C8 C7 C4A 97.2(7) . .
C6 C7 C4A 123.0(7) . .
C8 C7 C4 124.3(6) . .
C6 C7 C4 107.9(6) . .
C4A C7 C4 27.1(5) . .
C8 C7 P1 113.9(4) . .
C6 C7 P1 117.3(4) . .
C4A C7 P1 93.0(6) . .
C4 C7 P1 81.1(4) . .
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 . .
C10 C9 C14 119.9(5) . .
C10 C9 Sb1 121.4(4) . .
C14 C9 Sb1 118.6(4) . .
C9 C10 C11 120.5(5) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.1(6) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C13 C12 C11 119.8(5) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 121.8(6) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C13 C14 C9 118.9(5) . .
C13 C14 H14 120.5 . .
C9 C14 H14 120.5 . .
C16 C15 C20 120.1(5) . .
C16 C15 Sb2 118.0(4) . .
C20 C15 Sb2 121.8(4) . .
C15 C16 C17 120.4(5) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 118.7(5) . .
C18 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
C19 C18 C17 120.9(5) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C20 120.1(5) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C15 C20 C19 119.7(5) . .
C15 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C26 C21 C22 119.8(5) . .
C26 C21 Sb2 120.6(4) . .
C22 C21 Sb2 119.6(4) . .
C23 C22 C21 120.0(5) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 119.7(5) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C25 C24 C23 120.8(5) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 119.2(5) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C21 C26 C25 120.5(5) . .
C21 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C32 C27 C28 119.4(5) . .
C32 C27 Sb3 121.4(4) . .
C28 C27 Sb3 118.8(4) . .
C29 C28 C27 119.5(5) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C30 C29 C28 120.1(6) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.3(5) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.5(6) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C27 120.2(6) . .
C31 C32 H32 119.9 . .
C27 C32 H32 119.9 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35A C34 C33 119.4(10) . .
C35A C34 C36 90.3(11) . .
C33 C34 C36 120.0(6) . .
C35A C34 C35 27.1(8) . .
C33 C34 C35 101.8(5) . .
C36 C34 C35 117.4(7) . .
C35A C34 C36A 119.3(13) . .
C33 C34 C36A 95.3(8) . .
C36 C34 C36A 30.3(7) . .
C35 C34 C36A 145.8(9) . .
C35A C34 P2 118.9(9) . .
C33 C34 P2 112.9(5) . .
C36 C34 P2 89.3(5) . .
C35 C34 P2 116.0(5) . .
C36A C34 P2 82.9(7) . .
C37 C36 C34 123.4(9) . .
C37 C36 C39 118.3(9) . .
C34 C36 C39 99.0(6) . .
C37 C36 P2 153.5(9) . .
C34 C36 P2 50.6(3) . .
C39 C36 P2 50.4(3) . .
C39 C36A C34 97.0(12) . .
C39 C36A P2 50.6(7) . .
C34 C36A P2 50.1(6) . .
C36A C39 C40 140.2(11) . .
C36A C39 C38 80.5(10) . .
C40 C39 C38 110.8(7) . .
C36A C39 C36 32.3(8) . .
C40 C39 C36 117.2(7) . .
C38 C39 C36 112.0(6) . .
C36A C39 C40A 120.2(12) . .
C40 C39 C40A 23.7(7) . .
C38 C39 C40A 127.7(9) . .
C36 C39 C40A 93.7(9) . .
C36A C39 C38A 116.2(13) . .
C40 C39 C38A 78.6(11) . .
C38 C39 C38A 36.3(9) . .
C36 C39 C38A 145.5(11) . .
C40A C39 C38A 100.5(13) . .
C36A C39 P2 91.3(9) . .
C40 C39 P2 116.4(5) . .
C38 C39 P2 112.5(5) . .
C36 C39 P2 85.9(4) . .
C40A C39 P2 114.1(8) . .
C38A C39 P2 115.7(10) . .
C42 C41 C46 118.8(5) . .
C42 C41 Sb4 120.5(4) . .
C46 C41 Sb4 120.4(4) . .
C41 C42 C43 120.8(5) . .
C41 C42 H42 119.6 . .
C43 C42 H42 119.6 . .
C42 C43 C44 120.5(6) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C45 C44 C43 118.9(6) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
C46 C45 C44 120.6(6) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C41 120.4(5) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
C48 C47 C48 119.8(7) 2_556 .
C48 C47 Sb5 120.1(3) 2_556 .
C48 C47 Sb5 120.1(3) . .
C47 C48 C49 118.3(6) . .
C47 C48 H48 120.9 . .
C49 C48 H48 120.9 . .
C50 C49 C48 122.0(7) . .
C50 C49 H49 119.0 . .
C48 C49 H49 119.0 . .
C49 C50 C49 119.7(8) 2_556 .
C49 C50 H50 120.2 2_556 .
C49 C50 H50 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 O7 1.925(3) 2_556
Sb1 O4 1.985(3) .
Sb1 O5 2.044(3) .
Sb1 O3 2.058(3) .
Sb1 O1 2.073(3) .
Sb1 C9 2.107(5) .
Sb1 Sb2 3.2229(7) .
Sb2 O9 1.962(3) .
Sb2 O4 2.051(3) .
Sb2 O3 2.092(3) .
Sb2 C15 2.127(5) .
Sb2 C21 2.132(5) .
Sb2 O2 2.143(3) .
Sb3 O6 1.953(3) .
Sb3 O8 1.955(3) .
Sb3 O7 1.955(3) .
Sb3 O12 2.107(3) .
Sb3 O5 2.116(3) .
Sb3 C27 2.120(5) .
Sb3 Sb3 3.1625(9) 2_556
Sb3 Sb4 3.1913(7) .
Sb4 O9 1.940(3) .
Sb4 O13 1.959(3) .
Sb4 O8 1.998(3) .
Sb4 O10 2.042(3) .
Sb4 C41 2.103(5) .
Sb4 O5 2.157(3) .
Sb5 O13 1.917(3) .
Sb5 O13 1.917(3) 2_556
Sb5 O12 2.016(4) .
Sb5 O14 2.083(4) .
Sb5 O14 2.083(4) 2_556
Sb5 C47 2.127(6) .
P1 O2 1.526(4) .
P1 O1 1.533(4) .
P1 C2 1.805(6) .
P1 C7 1.822(6) .
P1 C4 2.288(10) .
P2 O11 1.508(4) .
P2 O10 1.546(4) .
P2 C34 1.825(6) .
P2 C39 1.825(6) .
P2 C36A 2.36(2) .
P2 C36 2.362(9) .
O3 H3 0.83(2) .
O6 Sb3 1.953(3) 2_556
O7 Sb1 1.925(3) 2_556
O12 Sb3 2.107(3) 2_556
O14 H14A 0.83(2) .
O14 H14B 0.83(2) .
C1 C2 1.520(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C4 1.514(12) .
C2 C3 1.540(10) .
C2 C4A 1.719(15) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.509(16) .
C4 C7 1.696(12) .
C4A C7 1.528(14) .
C4A C5A 1.59(2) .
C6 C7 1.521(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.514(9) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.356(7) .
C9 C14 1.403(7) .
C10 C11 1.404(8) .
C10 H10 0.9500 .
C11 C12 1.393(9) .
C11 H11 0.9500 .
C12 C13 1.352(9) .
C12 H12 0.9500 .
C13 C14 1.378(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.375(7) .
C15 C20 1.381(7) .
C16 C17 1.415(7) .
C16 H16 0.9500 .
C17 C18 1.378(8) .
C17 H17 0.9500 .
C18 C19 1.374(8) .
C18 H18 0.9500 .
C19 C20 1.400(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.380(7) .
C21 C22 1.386(7) .
C22 C23 1.377(8) .
C22 H22 0.9500 .
C23 C24 1.383(8) .
C23 H23 0.9500 .
C24 C25 1.377(8) .
C24 H24 0.9500 .
C25 C26 1.384(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.379(7) .
C27 C28 1.396(7) .
C28 C29 1.383(7) .
C28 H28 0.9500 .
C29 C30 1.378(9) .
C29 H29 0.9500 .
C30 C31 1.363(9) .
C30 H30 0.9500 .
C31 C32 1.377(8) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.518(8) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35A 1.50(2) .
C34 C36 1.523(11) .
C34 C35 1.634(11) .
C34 C36A 1.74(2) .
C36 C37 1.403(17) .
C36 C39 1.637(11) .
C36A C39 1.46(2) .
C38 C39 1.561(11) .
C38A C39 1.69(3) .
C39 C40 1.471(12) .
C39 C40A 1.66(2) .
C41 C42 1.372(7) .
C41 C46 1.398(7) .
C42 C43 1.382(8) .
C42 H42 0.9500 .
C43 C44 1.388(9) .
C43 H43 0.9500 .
C44 C45 1.383(9) .
C44 H44 0.9500 .
C45 C46 1.377(8) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.394(6) 2_556
C47 C48 1.394(6) .
C48 C49 1.398(8) .
C48 H48 0.9500 .
C49 C50 1.343(8) .
C49 H49 0.9500 .
C50 C49 1.343(8) 2_556
C50 H50 0.9500 .
