#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007815.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_7007815
loop_
_publ_author_name
'Brown, Michael D.'
'Levason, William'
'Reid, Gillian'
'Webster, Michael'
_publ_section_title
;
 Preparation and coordinating properties of {CH2(o-C6H4CH2SbMe2)}2, a
 novel wide-angle cis-chelating distibine.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5648
_journal_page_last               5654
_journal_paper_doi               10.1039/b610808c
_journal_year                    2006
_chemical_formula_moiety         'C24 H28 O4 Sb2 W'
_chemical_formula_structural     'W (C O)4 (C20 H28 Sb2)'
_chemical_formula_sum            'C24 H28 O4 Sb2 W'
_chemical_formula_weight         807.81
_chemical_name_common
;tetracarbonyl(1,2-bis((2-
dimethylstibinomethyl)phenyl)ethane)tungsten(0)
;
_chemical_name_systematic
;
tetracarbonyl(1,2-bis((2-dimethylstibinomethyl)phenyl)ethane)tungsten(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-06-18
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.210(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.9641(15)
_cell_length_b                   23.323(3)
_cell_length_c                   17.0599(15)
_cell_measurement_reflns_used    11801
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     5128.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'area detector, Nonius Kappa ccd'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58518
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.593
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2003). SADABS. Version 2.10. Bruker AXS Inc.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.845
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+9.7320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                9437
_reflns_number_total             11741
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b610808c.txt
_cod_data_source_block           06mdb001
_cod_original_cell_volume        5128.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007815
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.812698(14) 0.105795(8) 0.746409(10) 0.02033(5) Uani 1 1 d . . .
W2 W 0.331527(13) 0.142476(7) 0.769598(10) 0.01840(5) Uani 1 1 d . A .
Sb1 Sb 0.71403(2) 0.027341(12) 0.835114(16) 0.01941(7) Uani 1 1 d . . .
Sb2 Sb 0.84066(2) 0.024683(13) 0.632898(17) 0.02328(7) Uani 1 1 d . . .
Sb3 Sb 0.34789(2) 0.229624(13) 0.661032(16) 0.02409(7) Uani 1 1 d . . .
Sb4 Sb 0.22480(2) 0.210329(13) 0.865931(16) 0.02266(7) Uani 1 1 d . . .
O1 O 1.0266(3) 0.07231(15) 0.84291(18) 0.0345(8) Uani 1 1 d . . .
O2 O 0.9290(3) 0.18250(14) 0.6341(2) 0.0374(9) Uani 1 1 d . . .
O3 O 0.8136(3) 0.20568(17) 0.8685(2) 0.0560(11) Uani 1 1 d . . .
O4 O 0.6025(3) 0.16333(16) 0.67525(18) 0.0373(9) Uani 1 1 d . . .
O5 O 0.5480(3) 0.18553(14) 0.85429(19) 0.0340(8) Uani 1 1 d . A .
O6 O 0.4379(3) 0.06392(14) 0.65312(19) 0.0347(8) Uani 1 1 d . A .
O7 O 0.3439(3) 0.04451(15) 0.8956(2) 0.0417(9) Uani 1 1 d . A .
O8 O 0.1178(3) 0.09349(15) 0.68830(18) 0.0349(8) Uani 1 1 d . A .
C1 C 0.6462(4) 0.0587(2) 0.9352(3) 0.0309(11) Uani 1 1 d . . .
H1A H 0.5988 0.0903 0.9190 0.046 Uiso 1 1 calc R . .
H1B H 0.7010 0.0725 0.9748 0.046 Uiso 1 1 calc R . .
H1C H 0.6077 0.0278 0.9577 0.046 Uiso 1 1 calc R . .
C2 C 0.8089(4) -0.0389(2) 0.8912(3) 0.0310(11) Uani 1 1 d . . .
H2A H 0.8466 -0.0582 0.8520 0.046 Uiso 1 1 calc R . .
H2B H 0.7650 -0.0667 0.9151 0.046 Uiso 1 1 calc R . .
H2C H 0.8586 -0.0221 0.9322 0.046 Uiso 1 1 calc R . .
C3 C 0.5809(3) -0.02247(19) 0.7830(2) 0.0234(10) Uani 1 1 d . . .
H3A H 0.5167 0.0000 0.7864 0.028 Uiso 1 1 calc R . .
H3B H 0.5879 -0.0290 0.7265 0.028 Uiso 1 1 calc R . .
C4 C 0.5705(3) -0.07949(19) 0.8229(2) 0.0201(9) Uani 1 1 d . . .
C5 C 0.5318(3) -0.0806(2) 0.8964(3) 0.0250(10) Uani 1 1 d . . .
H5 H 0.5112 -0.0456 0.9185 0.030 Uiso 1 1 calc R . .
C6 C 0.5227(4) -0.1311(2) 0.9378(3) 0.0269(10) Uani 1 1 d . . .
H6 H 0.4964 -0.1306 0.9877 0.032 Uiso 1 1 calc R . .
C7 C 0.5522(3) -0.1819(2) 0.9058(2) 0.0249(10) Uani 1 1 d . . .
H7 H 0.5478 -0.2167 0.9341 0.030 Uiso 1 1 calc R . .
C8 C 0.5885(3) -0.18224(19) 0.8323(2) 0.0231(10) Uani 1 1 d . . .
H8 H 0.6078 -0.2176 0.8105 0.028 Uiso 1 1 calc R . .
C9 C 0.5972(3) -0.13162(19) 0.7895(2) 0.0212(9) Uani 1 1 d . . .
C10 C 0.6348(3) -0.13697(19) 0.7088(2) 0.0229(10) Uani 1 1 d . . .
H10A H 0.5927 -0.1115 0.6716 0.028 Uiso 1 1 calc R . .
H10B H 0.6237 -0.1769 0.6899 0.028 Uiso 1 1 calc R . .
C11 C 0.7503(3) -0.12159(19) 0.7079(2) 0.0226(10) Uani 1 1 d . . .
H11A H 0.7603 -0.0805 0.7215 0.027 Uiso 1 1 calc R . .
H11B H 0.7920 -0.1443 0.7490 0.027 Uiso 1 1 calc R . .
C12 C 0.7899(3) -0.13272(18) 0.6290(2) 0.0185(9) Uani 1 1 d . . .
C13 C 0.8436(3) -0.1826(2) 0.6172(2) 0.0233(10) Uani 1 1 d . . .
H13 H 0.8521 -0.2103 0.6583 0.028 Uiso 1 1 calc R . .
C14 C 0.8854(3) -0.1934(2) 0.5476(3) 0.0283(11) Uani 1 1 d . . .
H14 H 0.9233 -0.2276 0.5413 0.034 Uiso 1 1 calc R . .
C15 C 0.8712(4) -0.1537(2) 0.4871(2) 0.0284(11) Uani 1 1 d . . .
H15 H 0.8996 -0.1605 0.4389 0.034 Uiso 1 1 calc R . .
C16 C 0.8155(3) -0.1041(2) 0.4970(2) 0.0248(10) Uani 1 1 d . . .
H16 H 0.8046 -0.0776 0.4546 0.030 Uiso 1 1 calc R . .
C17 C 0.7751(3) -0.09224(19) 0.5674(2) 0.0207(9) Uani 1 1 d . . .
C18 C 0.7261(3) -0.03549(18) 0.5788(3) 0.0242(10) Uani 1 1 d . . .
H18A H 0.6695 -0.0400 0.6129 0.029 Uiso 1 1 calc R . .
H18B H 0.6956 -0.0203 0.5272 0.029 Uiso 1 1 calc R . .
C19 C 0.9663(4) -0.0320(2) 0.6674(3) 0.0314(11) Uani 1 1 d . . .
H19A H 0.9554 -0.0502 0.7176 0.047 Uiso 1 1 calc R . .
H19B H 1.0314 -0.0103 0.6735 0.047 Uiso 1 1 calc R . .
H19C H 0.9697 -0.0616 0.6269 0.047 Uiso 1 1 calc R . .
C20 C 0.8928(4) 0.0535(2) 0.5256(3) 0.0315(11) Uani 1 1 d . . .
H20A H 0.8430 0.0812 0.5002 0.047 Uiso 1 1 calc R . .
H20B H 0.8988 0.0208 0.4904 0.047 Uiso 1 1 calc R . .
H20C H 0.9607 0.0720 0.5368 0.047 Uiso 1 1 calc R . .
C21 C 0.9493(4) 0.08212(19) 0.8066(2) 0.0235(10) Uani 1 1 d . . .
C22 C 0.8859(4) 0.1551(2) 0.6769(3) 0.0276(10) Uani 1 1 d . . .
C23 C 0.8108(4) 0.1680(2) 0.8248(3) 0.0313(11) Uani 1 1 d . . .
C24 C 0.6762(4) 0.1388(2) 0.6985(2) 0.0273(11) Uani 1 1 d . . .
C25 C 0.3993(4) 0.2057(2) 0.5508(2) 0.0279(11) Uani 1 1 d . A .
H25A H 0.4021 0.2398 0.5174 0.042 Uiso 1 1 calc R . .
H25B H 0.3509 0.1778 0.5243 0.042 Uiso 1 1 calc R . .
H25C H 0.4686 0.1886 0.5600 0.042 Uiso 1 1 calc R . .
C26 C 0.4680(5) 0.2904(2) 0.7001(3) 0.0517(17) Uani 0.576(5) 1 d P A 1
H26A H 0.4554 0.3058 0.7516 0.078 Uiso 0.576(5) 1 calc PR A 1
H26B H 0.4677 0.3218 0.6619 0.078 Uiso 0.576(5) 1 calc PR A 1
H26C H 0.5357 0.2712 0.7046 0.078 Uiso 0.576(5) 1 calc PR A 1
C27 C 0.2280(5) 0.2886(3) 0.6156(3) 0.0534(18) Uani 0.576(5) 1 d P A 1
H27A H 0.1901 0.2738 0.5662 0.064 Uiso 0.576(5) 1 calc PR A 1
H27B H 0.1779 0.2951 0.6545 0.064 Uiso 0.576(5) 1 calc PR A 1
C28 C 0.2912(6) 0.3486(3) 0.5990(4) 0.0199(17) Uani 0.576(5) 1 d P A 1
C29 C 0.3474(6) 0.3514(4) 0.5343(4) 0.0266(19) Uani 0.576(5) 1 d P A 1
H29 H 0.3476 0.3189 0.5006 0.032 Uiso 0.576(5) 1 calc PR A 1
C30 C 0.4022(10) 0.3985(6) 0.5171(7) 0.032(3) Uani 0.576(5) 1 d P A 1
H30 H 0.4418 0.3993 0.4734 0.039 Uiso 0.576(5) 1 calc PR A 1
C31 C 0.3969(5) 0.4498(3) 0.5709(3) 0.0460(15) Uani 0.576(5) 1 d P A 1
H31 H 0.4284 0.4848 0.5576 0.055 Uiso 0.576(5) 1 calc PR A 1
C32 C 0.3478(4) 0.4474(2) 0.6383(4) 0.0470(15) Uani 0.576(5) 1 d P A 1
H32 H 0.3544 0.4770 0.6768 0.056 Uiso 0.576(5) 1 calc PR A 1
C26A C 0.4680(5) 0.2904(2) 0.7001(3) 0.0517(17) Uani 0.424(5) 1 d P A 2
H26X H 0.4781 0.2927 0.7584 0.062 Uiso 0.424(5) 1 calc PR A 2
H26Y H 0.5347 0.2797 0.6807 0.062 Uiso 0.424(5) 1 calc PR A 2
C27A C 0.2280(5) 0.2886(3) 0.6156(3) 0.0534(18) Uani 0.424(5) 1 d P A 2
H27X H 0.1929 0.3038 0.6592 0.080 Uiso 0.424(5) 1 calc PR A 2
H27Y H 0.1775 0.2685 0.5783 0.080 Uiso 0.424(5) 1 calc PR A 2
H27Z H 0.2590 0.3203 0.5885 0.080 Uiso 0.424(5) 1 calc PR A 2
C28A C 0.4249(8) 0.3515(4) 0.6616(6) 0.023(2) Uani 0.424(5) 1 d P A 2
C29A C 0.4553(9) 0.3596(5) 0.5866(6) 0.032(3) Uani 0.424(5) 1 d P A 2
H29A H 0.4914 0.3298 0.5632 0.038 Uiso 0.424(5) 1 calc PR A 2
C30A C 0.4335(15) 0.4117(8) 0.5442(9) 0.032(4) Uani 0.424(5) 1 d P A 2
H30A H 0.4504 0.4143 0.4915 0.039 Uiso 0.424(5) 1 calc PR A 2
C31A C 0.3969(5) 0.4498(3) 0.5709(3) 0.0460(15) Uani 0.424(5) 1 d P A 2
H31A H 0.4001 0.4858 0.5452 0.055 Uiso 0.424(5) 1 calc PR A 2
C32A C 0.3478(4) 0.4474(2) 0.6383(4) 0.0470(15) Uani 0.424(5) 1 d P A 2
H32A H 0.2989 0.4759 0.6492 0.056 Uiso 0.424(5) 1 calc PR A 2
C33 C 0.2873(6) 0.3982(3) 0.6465(4) 0.0197(17) Uani 0.576(5) 1 d P A 1
C34 C 0.2214(6) 0.4016(3) 0.7152(4) 0.0242(18) Uani 0.576(5) 1 d P A 1
H34A H 0.2171 0.4423 0.7310 0.029 Uiso 0.576(5) 1 calc PR A 1
H34B H 0.1502 0.3890 0.6959 0.029 Uiso 0.576(5) 1 calc PR A 1
C35 C 0.2566(5) 0.3679(3) 0.7862(3) 0.0497(17) Uani 0.576(5) 1 d P A 1
H35A H 0.3310 0.3766 0.8003 0.060 Uiso 0.576(5) 1 calc PR A 1
H35B H 0.2520 0.3269 0.7711 0.060 Uiso 0.576(5) 1 calc PR A 1
C33A C 0.3745(8) 0.3965(4) 0.6968(6) 0.023(2) Uani 0.424(5) 1 d P A 2
C34A C 0.3394(9) 0.3928(5) 0.7782(6) 0.024(2) Uani 0.424(5) 1 d P A 2
H34X H 0.3950 0.3736 0.8130 0.028 Uiso 0.424(5) 1 calc PR A 2
H34Y H 0.3339 0.4325 0.7982 0.028 Uiso 0.424(5) 1 calc PR A 2
C35A C 0.2566(5) 0.3679(3) 0.7862(3) 0.0497(17) Uani 0.424(5) 1 d P A 2
H35X H 0.2691 0.3264 0.7796 0.060 Uiso 0.424(5) 1 calc PR A 2
H35Y H 0.2061 0.3797 0.7414 0.060 Uiso 0.424(5) 1 calc PR A 2
C36 C 0.2035(4) 0.3746(2) 0.8599(2) 0.0295(11) Uani 1 1 d . . .
C37 C 0.1361(4) 0.4206(2) 0.8671(3) 0.0302(11) Uani 1 1 d . A .
H37 H 0.1227 0.4466 0.8243 0.036 Uiso 1 1 calc R . .
C38 C 0.0885(3) 0.4293(2) 0.9346(3) 0.0252(10) Uani 1 1 d . . .
H38 H 0.0433 0.4610 0.9381 0.030 Uiso 1 1 calc R A .
C39 C 0.1070(3) 0.3916(2) 0.9970(3) 0.0273(11) Uani 1 1 d . A .
H39 H 0.0742 0.3971 1.0436 0.033 Uiso 1 1 calc R . .
C40 C 0.1738(3) 0.3455(2) 0.9914(2) 0.0259(10) Uani 1 1 d . . .
H40 H 0.1862 0.3197 1.0344 0.031 Uiso 1 1 calc R A .
C41 C 0.2229(3) 0.33656(19) 0.9235(2) 0.0229(10) Uani 1 1 d . A .
C42 C 0.2968(4) 0.2873(2) 0.9206(2) 0.0267(10) Uani 1 1 d . A .
H42A H 0.3266 0.2780 0.9750 0.032 Uiso 1 1 calc R . .
H42B H 0.3546 0.2993 0.8907 0.032 Uiso 1 1 calc R . .
C43 C 0.0774(4) 0.2421(2) 0.8196(3) 0.0401(13) Uani 1 1 d . A .
H43A H 0.0835 0.2616 0.7694 0.060 Uiso 1 1 calc R . .
H43B H 0.0521 0.2692 0.8570 0.060 Uiso 1 1 calc R . .
H43C H 0.0284 0.2101 0.8108 0.060 Uiso 1 1 calc R . .
C44 C 0.1806(4) 0.1722(2) 0.9710(3) 0.0352(12) Uani 1 1 d . A .
H44A H 0.2416 0.1549 1.0008 0.053 Uiso 1 1 calc R . .
H44B H 0.1282 0.1426 0.9572 0.053 Uiso 1 1 calc R . .
H44C H 0.1517 0.2017 1.0033 0.053 Uiso 1 1 calc R . .
C45 C 0.4694(4) 0.17054(19) 0.8237(2) 0.0240(10) Uani 1 1 d . . .
C46 C 0.3998(4) 0.09294(19) 0.6966(3) 0.0248(10) Uani 1 1 d . . .
C47 C 0.3370(4) 0.08042(19) 0.8492(3) 0.0262(10) Uani 1 1 d . . .
C48 C 0.1933(4) 0.1128(2) 0.7170(2) 0.0244(10) 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'
W W -0.8490 6.8722 '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
C22 W1 C23 91.22(19) . . ?
C22 W1 C24 89.57(19) . . ?
C23 W1 C24 85.39(19) . . ?
C22 W1 C21 90.72(18) . . ?
C23 W1 C21 86.07(19) . . ?
C24 W1 C21 171.45(18) . . ?
C22 W1 Sb2 82.45(13) . . ?
C23 W1 Sb2 172.35(14) . . ?
C24 W1 Sb2 98.80(13) . . ?
C21 W1 Sb2 89.70(12) . . ?
C22 W1 Sb1 174.34(13) . . ?
C23 W1 Sb1 94.31(14) . . ?
C24 W1 Sb1 92.08(12) . . ?
C21 W1 Sb1 88.46(11) . . ?
Sb2 W1 Sb1 91.947(12) . . ?
C46 W2 C47 91.12(18) . . ?
C46 W2 C45 92.46(18) . . ?
C47 W2 C45 87.65(18) . . ?
C46 W2 C48 87.53(18) . . ?
C47 W2 C48 91.07(18) . . ?
C45 W2 C48 178.73(18) . . ?
C46 W2 Sb4 176.48(13) . . ?
C47 W2 Sb4 89.66(13) . . ?
C45 W2 Sb4 91.01(12) . . ?
C48 W2 Sb4 89.02(12) . . ?
C46 W2 Sb3 86.31(12) . . ?
C47 W2 Sb3 173.58(13) . . ?
C45 W2 Sb3 86.58(12) . . ?
C48 W2 Sb3 94.69(12) . . ?
Sb4 W2 Sb3 93.265(12) . . ?
C1 Sb1 C2 99.04(19) . . ?
C1 Sb1 C3 97.57(18) . . ?
C2 Sb1 C3 100.88(18) . . ?
C1 Sb1 W1 117.69(13) . . ?
C2 Sb1 W1 116.39(13) . . ?
C3 Sb1 W1 121.25(11) . . ?
C20 Sb2 C19 97.44(18) . . ?
C20 Sb2 C18 96.03(18) . . ?
C19 Sb2 C18 100.56(18) . . ?
C20 Sb2 W1 117.71(13) . . ?
C19 Sb2 W1 112.72(13) . . ?
C18 Sb2 W1 127.20(11) . . ?
C25 Sb3 C27 97.56(18) . . ?
C25 Sb3 C26 99.2(2) . . ?
C27 Sb3 C26 99.2(3) . . ?
C25 Sb3 W2 116.75(13) . . ?
C27 Sb3 W2 127.12(17) . . ?
C26 Sb3 W2 112.34(14) . . ?
C43 Sb4 C44 98.4(2) . . ?
C43 Sb4 C42 101.43(19) . . ?
C44 Sb4 C42 97.19(18) . . ?
C43 Sb4 W2 117.89(14) . . ?
C44 Sb4 W2 117.32(15) . . ?
C42 Sb4 W2 120.44(12) . . ?
Sb1 C1 H1A 109.5 . . ?
Sb1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Sb1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Sb1 C2 H2A 109.5 . . ?
Sb1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Sb1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Sb1 113.0(3) . . ?
C4 C3 H3A 109.0 . . ?
Sb1 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
Sb1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C9 118.4(4) . . ?
C5 C4 C3 118.6(4) . . ?
C9 C4 C3 123.0(4) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 118.9(4) . . ?
C8 C9 C10 117.2(4) . . ?
C4 C9 C10 123.9(4) . . ?
C9 C10 C11 113.5(3) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 113.1(3) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 119.0(4) . . ?
C13 C12 C11 119.9(4) . . ?
C17 C12 C11 121.1(4) . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 118.5(4) . . ?
C16 C17 C18 119.8(4) . . ?
C12 C17 C18 121.5(4) . . ?
C17 C18 Sb2 110.3(3) . . ?
C17 C18 H18A 109.6 . . ?
Sb2 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
Sb2 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
Sb2 C19 H19A 109.5 . . ?
Sb2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Sb2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Sb2 C20 H20A 109.5 . . ?
Sb2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Sb2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 W1 175.4(4) . . ?
O2 C22 W1 177.6(4) . . ?
O3 C23 W1 176.4(4) . . ?
O4 C24 W1 172.1(4) . . ?
Sb3 C25 H25A 109.5 . . ?
Sb3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Sb3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Sb3 C26 H26A 109.5 . . ?
Sb3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Sb3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Sb3 104.4(4) . . ?
C28 C27 H27A 110.9 . . ?
Sb3 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
Sb3 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C29 C28 C33 118.1(7) . . ?
C29 C28 C27 119.1(6) . . ?
C33 C28 C27 122.8(6) . . ?
C30 C29 C28 122.8(8) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C31 116.8(9) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 H30 121.6 . . ?
C32 C31 C30 122.0(7) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 115.5(6) . . ?
C31 C32 H32 122.2 . . ?
C33 C32 H32 122.2 . . ?
C29A C28A C33A 118.8(10) . . ?
C28A C29A C30A 121.5(12) . . ?
C28A C29A H29A 119.3 . . ?
C30A C29A H29A 119.3 . . ?
C29A C30A H30A 118.8 . . ?
C32 C33 C28 123.7(6) . . ?
C32 C33 C34 113.6(6) . . ?
C28 C33 C34 122.6(7) . . ?
C35 C34 C33 117.0(6) . . ?
C35 C34 H34A 108.0 . . ?
C33 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
C33 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35A 107.3 . . ?
C36 C35 H35A 107.3 . . ?
C34 C35 H35B 107.3 . . ?
C36 C35 H35B 107.3 . . ?
H35A C35 H35B 106.9 . . ?
C28A C33A C34A 123.4(9) . . ?
C33A C34A H34X 107.7 . . ?
C33A C34A H34Y 107.7 . . ?
H34X C34A H34Y 107.1 . . ?
C37 C36 C41 118.7(4) . . ?
C37 C36 C35 120.0(4) . . ?
C41 C36 C35 121.3(4) . . ?
C38 C37 C36 121.7(4) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C39 119.6(4) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 121.1(4) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C36 119.1(4) . . ?
C40 C41 C42 119.5(4) . . ?
C36 C41 C42 121.3(4) . . ?
C41 C42 Sb4 113.5(3) . . ?
C41 C42 H42A 108.9 . . ?
Sb4 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
Sb4 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
Sb4 C43 H43A 109.5 . . ?
Sb4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Sb4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Sb4 C44 H44A 109.5 . . ?
Sb4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Sb4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C45 W2 178.9(4) . . ?
O6 C46 W2 178.7(4) . . ?
O7 C47 W2 177.6(4) . . ?
O8 C48 W2 176.5(4) . . ?
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
W1 C22 1.968(5) . ?
W1 C23 1.975(5) . ?
W1 C24 2.019(5) . ?
W1 C21 2.025(5) . ?
W1 Sb2 2.7590(4) . ?
W1 Sb1 2.7736(4) . ?
W2 C46 1.977(5) . ?
W2 C47 1.980(5) . ?
W2 C45 2.029(5) . ?
W2 C48 2.036(5) . ?
W2 Sb4 2.7589(4) . ?
W2 Sb3 2.7734(4) . ?
Sb1 C1 2.133(4) . ?
Sb1 C2 2.135(4) . ?
Sb1 C3 2.188(4) . ?
Sb2 C20 2.128(4) . ?
Sb2 C19 2.131(5) . ?
Sb2 C18 2.175(4) . ?
Sb3 C25 2.137(4) . ?
Sb3 C27 2.156(5) . ?
Sb3 C26 2.158(5) . ?
Sb4 C43 2.121(5) . ?
Sb4 C44 2.134(4) . ?
Sb4 C42 2.186(5) . ?
O1 C21 1.143(5) . ?
O2 C22 1.159(5) . ?
O3 C23 1.151(6) . ?
O4 C24 1.148(6) . ?
O5 C45 1.149(5) . ?
O6 C46 1.154(5) . ?
O7 C47 1.150(5) . ?
O8 C48 1.140(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.506(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.400(6) . ?
C4 C9 1.402(6) . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.515(5) . ?
C10 C11 1.541(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.382(6) . ?
C12 C17 1.411(6) . ?
C13 C14 1.381(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.490(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.661(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.388(10) . ?
C28 C33 1.418(10) . ?
C29 C30 1.358(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.514(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(9) . ?
C32 H32 0.9500 . ?
C28A C29A 1.392(14) . ?
C28A C33A 1.404(14) . ?
C29A C30A 1.43(2) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C33 C34 1.525(9) . ?
C34 C35 1.474(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.506(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C33A C34A 1.511(13) . ?
C34A H34X 0.9900 . ?
C34A H34Y 0.9900 . ?
C36 C37 1.396(6) . ?
C36 C41 1.404(6) . ?
C37 C38 1.379(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.500(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C23 W1 Sb1 C1 11.5(2) . . . . ?
C24 W1 Sb1 C1 -74.1(2) . . . . ?
C21 W1 Sb1 C1 97.4(2) . . . . ?
Sb2 W1 Sb1 C1 -172.95(16) . . . . ?
C23 W1 Sb1 C2 -105.8(2) . . . . ?
C24 W1 Sb1 C2 168.65(19) . . . . ?
C21 W1 Sb1 C2 -19.88(19) . . . . ?
Sb2 W1 Sb1 C2 69.76(15) . . . . ?
C23 W1 Sb1 C3 131.0(2) . . . . ?
C24 W1 Sb1 C3 45.44(19) . . . . ?
C21 W1 Sb1 C3 -143.09(18) . . . . ?
Sb2 W1 Sb1 C3 -53.44(14) . . . . ?
C22 W1 Sb2 C20 -11.2(2) . . . . ?
C24 W1 Sb2 C20 77.2(2) . . . . ?
C21 W1 Sb2 C20 -101.92(19) . . . . ?
Sb1 W1 Sb2 C20 169.63(16) . . . . ?
C22 W1 Sb2 C19 101.1(2) . . . . ?
C24 W1 Sb2 C19 -170.54(19) . . . . ?
C21 W1 Sb2 C19 10.32(18) . . . . ?
Sb1 W1 Sb2 C19 -78.13(14) . . . . ?
C22 W1 Sb2 C18 -134.4(2) . . . . ?
C24 W1 Sb2 C18 -45.98(19) . . . . ?
C21 W1 Sb2 C18 134.88(19) . . . . ?
Sb1 W1 Sb2 C18 46.43(15) . . . . ?
C46 W2 Sb3 C25 8.20(19) . . . . ?
C45 W2 Sb3 C25 100.89(19) . . . . ?
C48 W2 Sb3 C25 -79.01(19) . . . . ?
Sb4 W2 Sb3 C25 -168.29(14) . . . . ?
C46 W2 Sb3 C27 132.7(2) . . . . ?
C45 W2 Sb3 C27 -134.6(2) . . . . ?
C48 W2 Sb3 C27 45.5(2) . . . . ?
Sb4 W2 Sb3 C27 -43.8(2) . . . . ?
C46 W2 Sb3 C26 -105.4(2) . . . . ?
C45 W2 Sb3 C26 -12.7(2) . . . . ?
C48 W2 Sb3 C26 167.4(2) . . . . ?
Sb4 W2 Sb3 C26 78.1(2) . . . . ?
C47 W2 Sb4 C43 -122.7(2) . . . . ?
C45 W2 Sb4 C43 149.6(2) . . . . ?
C48 W2 Sb4 C43 -31.7(2) . . . . ?
Sb3 W2 Sb4 C43 62.99(18) . . . . ?
C47 W2 Sb4 C44 -5.4(2) . . . . ?
C45 W2 Sb4 C44 -93.1(2) . . . . ?
C48 W2 Sb4 C44 85.7(2) . . . . ?
Sb3 W2 Sb4 C44 -179.68(16) . . . . ?
C47 W2 Sb4 C42 112.43(19) . . . . ?
C45 W2 Sb4 C42 24.79(18) . . . . ?
C48 W2 Sb4 C42 -156.49(18) . . . . ?
Sb3 W2 Sb4 C42 -61.84(13) . . . . ?
C1 Sb1 C3 C4 -79.0(3) . . . . ?
C2 Sb1 C3 C4 21.8(3) . . . . ?
W1 Sb1 C3 C4 152.0(2) . . . . ?
Sb1 C3 C4 C5 75.8(4) . . . . ?
Sb1 C3 C4 C9 -104.6(4) . . . . ?
C9 C4 C5 C6 2.2(7) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C6 C7 C8 -1.4(7) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C7 C8 C9 C4 1.3(6) . . . . ?
C7 C8 C9 C10 -178.4(4) . . . . ?
C5 C4 C9 C8 -2.7(6) . . . . ?
C3 C4 C9 C8 177.7(4) . . . . ?
C5 C4 C9 C10 176.9(4) . . . . ?
C3 C4 C9 C10 -2.7(6) . . . . ?
C8 C9 C10 C11 -100.8(5) . . . . ?
C4 C9 C10 C11 79.6(5) . . . . ?
C9 C10 C11 C12 174.3(4) . . . . ?
C10 C11 C12 C13 -98.3(5) . . . . ?
C10 C11 C12 C17 83.2(5) . . . . ?
C17 C12 C13 C14 1.6(7) . . . . ?
C11 C12 C13 C14 -176.9(4) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C15 C16 C17 C12 -1.4(7) . . . . ?
C15 C16 C17 C18 173.1(4) . . . . ?
C13 C12 C17 C16 -0.1(6) . . . . ?
C11 C12 C17 C16 178.4(4) . . . . ?
C13 C12 C17 C18 -174.6(4) . . . . ?
C11 C12 C17 C18 3.9(6) . . . . ?
C16 C17 C18 Sb2 -91.4(4) . . . . ?
C12 C17 C18 Sb2 83.0(4) . . . . ?
C20 Sb2 C18 C17 87.1(3) . . . . ?
C19 Sb2 C18 C17 -11.7(3) . . . . ?
W1 Sb2 C18 C17 -141.1(2) . . . . ?
C25 Sb3 C27 C28 -79.8(4) . . . . ?
C26 Sb3 C27 C28 20.8(4) . . . . ?
W2 Sb3 C27 C28 148.1(3) . . . . ?
Sb3 C27 C28 C29 74.6(7) . . . . ?
Sb3 C27 C28 C33 -107.8(6) . . . . ?
C33 C28 C29 C30 3.1(13) . . . . ?
C27 C28 C29 C30 -179.2(8) . . . . ?
C28 C29 C30 C31 -1.9(15) . . . . ?
C29 C30 C31 C32 6.3(14) . . . . ?
C30 C31 C32 C33 -11.2(10) . . . . ?
C33A C28A C29A C30A -2.0(17) . . . . ?
C31 C32 C33 C28 12.6(10) . . . . ?
C31 C32 C33 C34 -171.0(6) . . . . ?
C29 C28 C33 C32 -8.8(11) . . . . ?
C27 C28 C33 C32 173.6(6) . . . . ?
C29 C28 C33 C34 175.2(7) . . . . ?
C27 C28 C33 C34 -2.4(10) . . . . ?
C32 C33 C34 C35 -104.8(8) . . . . ?
C28 C33 C34 C35 71.6(9) . . . . ?
C33 C34 C35 C36 172.4(6) . . . . ?
C29A C28A C33A C34A -179.1(10) . . . . ?
C34 C35 C36 C37 -13.3(9) . . . . ?
C34 C35 C36 C41 169.0(6) . . . . ?
C41 C36 C37 C38 -0.1(8) . . . . ?
C35 C36 C37 C38 -178.0(5) . . . . ?
C36 C37 C38 C39 -0.3(7) . . . . ?
C37 C38 C39 C40 0.4(7) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C39 C40 C41 C36 -0.5(7) . . . . ?
C39 C40 C41 C42 178.2(4) . . . . ?
C37 C36 C41 C40 0.6(7) . . . . ?
C35 C36 C41 C40 178.4(5) . . . . ?
C37 C36 C41 C42 -178.2(4) . . . . ?
C35 C36 C41 C42 -0.4(8) . . . . ?
C40 C41 C42 Sb4 94.9(4) . . . . ?
C36 C41 C42 Sb4 -86.4(5) . . . . ?
C43 Sb4 C42 C41 9.5(3) . . . . ?
C44 Sb4 C42 C41 -90.6(3) . . . . ?
W2 Sb4 C42 C41 141.7(2) . . . . ?
