#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:12:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179681 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000329.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_7000329
loop_
_publ_author_name
'Adams, Christopher J.'
'Anderson, Kirsty M.'
'Connelly, Neil G.'
'Harding, David J.'
'Hayward, Owen D.'
'Orpen, A. Guy'
'Patrón, Elena'
'Rieger, Philip H.'
_publ_section_title
;
 The d3/d2 alkyne complexes [MX2(η-RCCR)Tp′]z (X =
 halide, z = 0 and 1+): final links in a d6--d2 redox family tree
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              530
_journal_page_last               543
_journal_paper_doi               10.1039/b813642d
_journal_year                    2009
_chemical_formula_sum            'C29 H31 B Cl9 N6 Sb W'
_chemical_formula_weight         1099.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.078(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4365(11)
_cell_length_b                   16.9979(13)
_cell_length_c                   21.716(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3837.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans with narrow frames'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24624
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.357
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                6536
_reflns_number_total             8797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813642d.txt
_cod_data_source_block           6[SbCl6]
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        3837.4(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.593999(16) 1.331095(9) 0.652654(7) 0.02598(5) Uani 1 1 d . . .
Cl1 Cl 0.39531(11) 1.35887(7) 0.60186(5) 0.0375(3) Uani 1 1 d . . .
Cl2 Cl 0.55054(11) 1.33958(6) 0.75582(5) 0.0347(2) Uani 1 1 d . . .
N3 N 0.7690(3) 1.27289(18) 0.68743(15) 0.0276(8) Uani 1 1 d . . .
N4 N 0.7940(3) 1.19793(19) 0.66695(15) 0.0275(8) Uani 1 1 d . . .
C6 C 0.8731(5) 1.3681(3) 0.7659(2) 0.0417(11) Uani 1 1 d . . .
H6A H 0.8595 1.4119 0.7367 0.062 Uiso 1 1 calc R . .
H6B H 0.9583 1.3730 0.7885 0.062 Uiso 1 1 calc R . .
H6C H 0.8070 1.3694 0.7952 0.062 Uiso 1 1 calc R . .
C7 C 0.8649(4) 1.2917(3) 0.73124(19) 0.0330(10) Uani 1 1 d . . .
C8 C 0.9478(4) 1.2289(3) 0.7394(2) 0.0372(11) Uani 1 1 d . . .
H8A H 1.0223 1.2258 0.7678 0.045 Uiso 1 1 calc R . .
C9 C 0.9022(4) 1.1710(3) 0.69834(19) 0.0339(10) Uani 1 1 d . . .
C10 C 0.9550(5) 1.0908(3) 0.6878(2) 0.0453(12) Uani 1 1 d . . .
H10A H 0.8849 1.0523 0.6858 0.068 Uiso 1 1 calc R . .
H10B H 1.0189 1.0773 0.7220 0.068 Uiso 1 1 calc R . .
H10C H 0.9956 1.0903 0.6489 0.068 Uiso 1 1 calc R . .
N1 N 0.5089(3) 1.21086(19) 0.65871(15) 0.0302(8) Uani 1 1 d . . .
N2 N 0.5742(3) 1.14626(19) 0.63977(15) 0.0298(8) Uani 1 1 d . . .
C1 C 0.2908(4) 1.2314(3) 0.6999(2) 0.0433(12) Uani 1 1 d . . .
H1A H 0.3255 1.2828 0.7132 0.065 Uiso 1 1 calc R . .
H1B H 0.2582 1.2043 0.7351 0.065 Uiso 1 1 calc R . .
H1C H 0.2205 1.2387 0.6673 0.065 Uiso 1 1 calc R . .
C2 C 0.3946(4) 1.1832(3) 0.67539(19) 0.0337(10) Uani 1 1 d . . .
C3 C 0.3915(4) 1.1028(3) 0.6666(2) 0.0357(10) Uani 1 1 d . . .
Cl3 Cl 0.27046(13) 1.03930(8) 0.68080(7) 0.0579(4) Uani 1 1 d . . .
C4 C 0.5056(4) 1.0804(2) 0.64398(19) 0.0343(10) Uani 1 1 d . . .
C5 C 0.5462(5) 1.0015(3) 0.6254(2) 0.0459(12) Uani 1 1 d . . .
H5A H 0.6375 0.9940 0.6388 0.069 Uiso 1 1 calc R . .
H5B H 0.5329 0.9965 0.5804 0.069 Uiso 1 1 calc R . .
H5C H 0.4952 0.9615 0.6448 0.069 Uiso 1 1 calc R . .
N5 N 0.6489(3) 1.29031(19) 0.56642(14) 0.0273(7) Uani 1 1 d . . .
N6 N 0.6885(3) 1.21405(19) 0.55941(15) 0.0282(8) Uani 1 1 d . . .
C11 C 0.6055(5) 1.4081(3) 0.4960(2) 0.0416(12) Uani 1 1 d . . .
H11A H 0.6585 1.4439 0.5229 0.062 Uiso 1 1 calc R . .
H11B H 0.5149 1.4145 0.5036 0.062 Uiso 1 1 calc R . .
H11C H 0.6164 1.4203 0.4527 0.062 Uiso 1 1 calc R . .
C12 C 0.6463(4) 1.3246(3) 0.50962(19) 0.0333(10) Uani 1 1 d . . .
C13 C 0.6817(4) 1.2698(3) 0.46803(19) 0.0357(10) Uani 1 1 d . . .
H13A H 0.6864 1.2777 0.4250 0.043 Uiso 1 1 calc R . .
C14 C 0.7093(4) 1.2006(3) 0.5004(2) 0.0350(10) Uani 1 1 d . . .
C15 C 0.7488(5) 1.1224(3) 0.4773(2) 0.0445(12) Uani 1 1 d . . .
H15A H 0.6874 1.0822 0.4882 0.067 Uiso 1 1 calc R . .
H15B H 0.8348 1.1092 0.4962 0.067 Uiso 1 1 calc R . .
H15C H 0.7500 1.1245 0.4323 0.067 Uiso 1 1 calc R . .
B1 B 0.7054(5) 1.1582(3) 0.6160(2) 0.0314(11) Uani 1 1 d . . .
H1 H 0.7423 1.1067 0.6041 0.038 Uiso 1 1 calc R . .
C16 C 0.7129(4) 1.4230(2) 0.63909(17) 0.0265(9) Uani 1 1 d . . .
C17 C 0.6073(4) 1.4505(2) 0.65897(17) 0.0273(9) Uani 1 1 d . . .
C18 C 0.5300(4) 1.5176(2) 0.67300(18) 0.0283(9) Uani 1 1 d . . .
C19 C 0.5693(4) 1.5938(2) 0.66013(18) 0.0334(10) Uani 1 1 d . . .
H19A H 0.6497 1.6018 0.6437 0.040 Uiso 1 1 calc R . .
C20 C 0.4933(5) 1.6579(3) 0.6709(2) 0.0409(11) Uani 1 1 d . . .
H20A H 0.5208 1.7095 0.6618 0.049 Uiso 1 1 calc R . .
C21 C 0.3761(5) 1.6462(3) 0.6954(2) 0.0418(12) Uani 1 1 d . . .
H21A H 0.3238 1.6903 0.7031 0.050 Uiso 1 1 calc R . .
C22 C 0.3347(5) 1.5717(3) 0.7087(2) 0.0412(11) Uani 1 1 d . . .
H22A H 0.2547 1.5646 0.7256 0.049 Uiso 1 1 calc R . .
C23 C 0.4094(4) 1.5078(3) 0.69749(19) 0.0368(11) Uani 1 1 d . . .
H23A H 0.3800 1.4565 0.7062 0.044 Uiso 1 1 calc R . .
C24 C 0.8413(4) 1.4419(2) 0.62095(19) 0.0301(9) Uani 1 1 d . . .
C25 C 0.9181(4) 1.3849(3) 0.59581(19) 0.0356(10) Uani 1 1 d . . .
H25A H 0.8877 1.3324 0.5906 0.043 Uiso 1 1 calc R . .
C26 C 1.0371(5) 1.4047(3) 0.5786(2) 0.0487(13) Uani 1 1 d . . .
H26A H 1.0882 1.3660 0.5609 0.058 Uiso 1 1 calc R . .
C27 C 1.0836(5) 1.4802(3) 0.5868(3) 0.0664(17) Uani 1 1 d . . .
H27A H 1.1665 1.4931 0.5749 0.080 Uiso 1 1 calc R . .
C28 C 1.0106(5) 1.5369(3) 0.6121(3) 0.0698(19) Uani 1 1 d . . .
H28A H 1.0431 1.5889 0.6178 0.084 Uiso 1 1 calc R . .
C29 C 0.8892(5) 1.5182(3) 0.6293(2) 0.0490(13) Uani 1 1 d . . .
H29A H 0.8387 1.5574 0.6469 0.059 Uiso 1 1 calc R . .
Sb1 Sb 0.82368(3) 0.686186(17) 1.049956(13) 0.03494(8) Uani 1 1 d . . .
Cl4 Cl 0.90388(14) 0.69423(7) 0.95164(5) 0.0519(3) Uani 1 1 d . . .
Cl5 Cl 0.90768(15) 0.55825(7) 1.06266(6) 0.0571(4) Uani 1 1 d . . .
Cl6 Cl 0.74295(15) 0.81610(8) 1.04053(6) 0.0553(4) Uani 1 1 d . . .
Cl7 Cl 0.62650(14) 0.63805(10) 1.00405(6) 0.0660(4) Uani 1 1 d . . .
Cl8 Cl 1.02038(12) 0.73960(7) 1.09469(6) 0.0466(3) Uani 1 1 d . . .
Cl9 Cl 0.74853(13) 0.67798(8) 1.14980(5) 0.0526(3) 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
C16 W1 C17 37.40(15) . . ?
C16 W1 N5 84.68(14) . . ?
C17 W1 N5 111.25(14) . . ?
C16 W1 N3 83.93(14) . . ?
C17 W1 N3 112.53(15) . . ?
N5 W1 N3 82.69(13) . . ?
C16 W1 N1 164.03(14) . . ?
C17 W1 N1 158.57(15) . . ?
N5 W1 N1 83.86(12) . . ?
N3 W1 N1 83.61(12) . . ?
C16 W1 Cl1 107.91(12) . . ?
C17 W1 Cl1 83.20(12) . . ?
N5 W1 Cl1 86.92(10) . . ?
N3 W1 Cl1 163.49(9) . . ?
N1 W1 Cl1 82.55(10) . . ?
C16 W1 Cl2 105.37(11) . . ?
C17 W1 Cl2 83.77(11) . . ?
N5 W1 Cl2 163.65(9) . . ?
N3 W1 Cl2 85.56(9) . . ?
N1 W1 Cl2 83.56(9) . . ?
Cl1 W1 Cl2 101.75(4) . . ?
C7 N3 N4 107.2(3) . . ?
C7 N3 W1 133.4(3) . . ?
N4 N3 W1 119.3(3) . . ?
C9 N4 N3 108.9(3) . . ?
C9 N4 B1 129.8(4) . . ?
N3 N4 B1 121.3(3) . . ?
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 . . ?
N3 C7 C8 108.9(4) . . ?
N3 C7 C6 124.2(4) . . ?
C8 C7 C6 126.9(4) . . ?
C7 C8 C9 107.0(4) . . ?
C7 C8 H8A 126.5 . . ?
C9 C8 H8A 126.5 . . ?
N4 C9 C8 108.0(4) . . ?
N4 C9 C10 122.5(4) . . ?
C8 C9 C10 129.5(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 N1 N2 105.8(3) . . ?
C2 N1 W1 133.9(3) . . ?
N2 N1 W1 120.1(2) . . ?
C4 N2 N1 111.5(3) . . ?
C4 N2 B1 129.8(4) . . ?
N1 N2 B1 118.7(3) . . ?
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 . . ?
N1 C2 C3 108.5(4) . . ?
N1 C2 C1 125.8(4) . . ?
C3 C2 C1 125.7(4) . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 Cl3 127.6(4) . . ?
C4 C3 Cl3 124.3(3) . . ?
N2 C4 C3 106.1(4) . . ?
N2 C4 C5 125.1(4) . . ?
C3 C4 C5 128.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 N5 N6 106.6(3) . . ?
C12 N5 W1 132.4(3) . . ?
N6 N5 W1 120.9(2) . . ?
C14 N6 N5 110.1(3) . . ?
C14 N6 B1 129.6(4) . . ?
N5 N6 B1 120.3(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 108.7(4) . . ?
N5 C12 C11 124.4(4) . . ?
C13 C12 C11 126.9(4) . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 H13A 126.3 . . ?
C14 C13 H13A 126.3 . . ?
N6 C14 C13 107.2(4) . . ?
N6 C14 C15 123.3(4) . . ?
C13 C14 C15 129.4(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 B1 N4 108.6(3) . . ?
N2 B1 N6 107.9(4) . . ?
N4 B1 N6 108.8(3) . . ?
N2 B1 H1 110.5 . . ?
N4 B1 H1 110.5 . . ?
N6 B1 H1 110.5 . . ?
C17 C16 C24 146.1(4) . . ?
C17 C16 W1 71.5(3) . . ?
C24 C16 W1 142.4(3) . . ?
C16 C17 C18 148.8(4) . . ?
C16 C17 W1 71.1(2) . . ?
C18 C17 W1 139.9(3) . . ?
C19 C18 C23 118.0(4) . . ?
C19 C18 C17 120.8(4) . . ?
C23 C18 C17 121.2(4) . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C18 120.8(4) . . ?
C22 C23 H23A 119.6 . . ?
C18 C23 H23A 119.6 . . ?
C29 C24 C25 118.9(4) . . ?
C29 C24 C16 119.6(4) . . ?
C25 C24 C16 121.4(4) . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 119.9(5) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C24 120.1(5) . . ?
C28 C29 H29A 119.9 . . ?
C24 C29 H29A 119.9 . . ?
Cl5 Sb1 Cl7 91.78(6) . . ?
Cl5 Sb1 Cl4 90.08(5) . . ?
Cl7 Sb1 Cl4 90.21(5) . . ?
Cl5 Sb1 Cl6 178.01(5) . . ?
Cl7 Sb1 Cl6 89.80(6) . . ?
Cl4 Sb1 Cl6 91.13(4) . . ?
Cl5 Sb1 Cl8 90.33(5) . . ?
Cl7 Sb1 Cl8 177.79(5) . . ?
Cl4 Sb1 Cl8 89.14(5) . . ?
Cl6 Sb1 Cl8 88.10(5) . . ?
Cl5 Sb1 Cl9 89.33(5) . . ?
Cl7 Sb1 Cl9 91.11(5) . . ?
Cl4 Sb1 Cl9 178.57(5) . . ?
Cl6 Sb1 Cl9 89.42(5) . . ?
Cl8 Sb1 Cl9 89.56(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C16 2.033(4) . ?
W1 C17 2.037(4) . ?
W1 N5 2.123(3) . ?
W1 N3 2.155(3) . ?
W1 N1 2.237(3) . ?
W1 Cl1 2.3097(11) . ?
W1 Cl2 2.3293(10) . ?
N3 C7 1.356(5) . ?
N3 N4 1.382(4) . ?
N4 C9 1.347(5) . ?
N4 B1 1.534(6) . ?
C6 C7 1.499(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.376(6) . ?
C8 C9 1.384(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.494(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C2 1.360(5) . ?
N1 N2 1.375(5) . ?
N2 C4 1.336(5) . ?
N2 B1 1.519(6) . ?
C1 C2 1.494(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.379(6) . ?
C3 C4 1.382(6) . ?
C3 Cl3 1.710(4) . ?
C4 C5 1.473(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C12 1.363(5) . ?
N5 N6 1.373(4) . ?
N6 C14 1.338(5) . ?
N6 B1 1.551(6) . ?
C11 C12 1.504(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.371(6) . ?
C13 C14 1.388(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.491(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
B1 H1 1.0000 . ?
C16 C17 1.305(5) . ?
C16 C24 1.465(6) . ?
C17 C18 1.445(5) . ?
C18 C19 1.396(6) . ?
C18 C23 1.420(6) . ?
C19 C20 1.380(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.370(6) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.396(6) . ?
C24 C25 1.399(6) . ?
C25 C26 1.370(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.378(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.372(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(7) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
Sb1 Cl5 2.3518(13) . ?
Sb1 Cl7 2.3526(15) . ?
Sb1 Cl4 2.3653(12) . ?
Sb1 Cl6 2.3660(13) . ?
Sb1 Cl8 2.3726(13) . ?
Sb1 Cl9 2.3744(12) . ?
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
C16 W1 N3 C7 53.6(4) . . . . ?
C17 W1 N3 C7 29.0(4) . . . . ?
N5 W1 N3 C7 139.0(4) . . . . ?
N1 W1 N3 C7 -136.4(4) . . . . ?
Cl1 W1 N3 C7 -169.6(3) . . . . ?
Cl2 W1 N3 C7 -52.4(3) . . . . ?
C16 W1 N3 N4 -131.8(3) . . . . ?
C17 W1 N3 N4 -156.5(3) . . . . ?
N5 W1 N3 N4 -46.4(3) . . . . ?
N1 W1 N3 N4 38.2(3) . . . . ?
Cl1 W1 N3 N4 5.0(5) . . . . ?
Cl2 W1 N3 N4 122.2(3) . . . . ?
C7 N3 N4 C9 0.9(4) . . . . ?
W1 N3 N4 C9 -175.0(2) . . . . ?
C7 N3 N4 B1 -178.9(3) . . . . ?
W1 N3 N4 B1 5.2(4) . . . . ?
N4 N3 C7 C8 -1.3(4) . . . . ?
W1 N3 C7 C8 173.7(3) . . . . ?
N4 N3 C7 C6 -179.2(4) . . . . ?
W1 N3 C7 C6 -4.2(6) . . . . ?
N3 C7 C8 C9 1.3(5) . . . . ?
C6 C7 C8 C9 179.1(4) . . . . ?
N3 N4 C9 C8 -0.1(4) . . . . ?
B1 N4 C9 C8 179.7(4) . . . . ?
N3 N4 C9 C10 179.1(4) . . . . ?
B1 N4 C9 C10 -1.1(7) . . . . ?
C7 C8 C9 N4 -0.7(5) . . . . ?
C7 C8 C9 C10 -179.8(4) . . . . ?
C16 W1 N1 C2 -179.5(5) . . . . ?
C17 W1 N1 C2 1.3(6) . . . . ?
N5 W1 N1 C2 -135.1(4) . . . . ?
N3 W1 N1 C2 141.6(4) . . . . ?
Cl1 W1 N1 C2 -47.4(4) . . . . ?
Cl2 W1 N1 C2 55.4(4) . . . . ?
C16 W1 N1 N2 -3.6(7) . . . . ?
C17 W1 N1 N2 177.2(3) . . . . ?
N5 W1 N1 N2 40.8(3) . . . . ?
N3 W1 N1 N2 -42.5(3) . . . . ?
Cl1 W1 N1 N2 128.5(3) . . . . ?
Cl2 W1 N1 N2 -128.7(3) . . . . ?
C2 N1 N2 C4 0.0(5) . . . . ?
W1 N1 N2 C4 -176.9(3) . . . . ?
C2 N1 N2 B1 178.1(4) . . . . ?
W1 N1 N2 B1 1.1(5) . . . . ?
N2 N1 C2 C3 0.1(5) . . . . ?
W1 N1 C2 C3 176.4(3) . . . . ?
N2 N1 C2 C1 179.3(4) . . . . ?
W1 N1 C2 C1 -4.3(7) . . . . ?
N1 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
N1 C2 C3 Cl3 179.6(3) . . . . ?
C1 C2 C3 Cl3 0.3(7) . . . . ?
N1 N2 C4 C3 -0.1(5) . . . . ?
B1 N2 C4 C3 -177.9(4) . . . . ?
N1 N2 C4 C5 177.9(4) . . . . ?
B1 N2 C4 C5 0.1(7) . . . . ?
C2 C3 C4 N2 0.1(5) . . . . ?
Cl3 C3 C4 N2 -179.6(3) . . . . ?
C2 C3 C4 C5 -177.8(4) . . . . ?
Cl3 C3 C4 C5 2.5(7) . . . . ?
C16 W1 N5 C12 -53.8(4) . . . . ?
C17 W1 N5 C12 -26.9(4) . . . . ?
N3 W1 N5 C12 -138.3(4) . . . . ?
N1 W1 N5 C12 137.4(4) . . . . ?
Cl1 W1 N5 C12 54.5(4) . . . . ?
Cl2 W1 N5 C12 177.3(3) . . . . ?
C16 W1 N5 N6 131.3(3) . . . . ?
C17 W1 N5 N6 158.1(3) . . . . ?
N3 W1 N5 N6 46.7(3) . . . . ?
N1 W1 N5 N6 -37.6(3) . . . . ?
Cl1 W1 N5 N6 -120.4(3) . . . . ?
Cl2 W1 N5 N6 2.3(6) . . . . ?
C12 N5 N6 C14 -0.4(4) . . . . ?
W1 N5 N6 C14 175.7(3) . . . . ?
C12 N5 N6 B1 178.4(4) . . . . ?
W1 N5 N6 B1 -5.4(5) . . . . ?
N6 N5 C12 C13 1.1(5) . . . . ?
W1 N5 C12 C13 -174.4(3) . . . . ?
N6 N5 C12 C11 178.7(4) . . . . ?
W1 N5 C12 C11 3.2(7) . . . . ?
N5 C12 C13 C14 -1.3(5) . . . . ?
C11 C12 C13 C14 -178.8(4) . . . . ?
N5 N6 C14 C13 -0.4(5) . . . . ?
B1 N6 C14 C13 -179.1(4) . . . . ?
N5 N6 C14 C15 -177.8(4) . . . . ?
B1 N6 C14 C15 3.5(7) . . . . ?
C12 C13 C14 N6 1.0(5) . . . . ?
C12 C13 C14 C15 178.2(4) . . . . ?
C4 N2 B1 N4 -124.0(4) . . . . ?
N1 N2 B1 N4 58.3(5) . . . . ?
C4 N2 B1 N6 118.2(4) . . . . ?
N1 N2 B1 N6 -59.4(5) . . . . ?
C9 N4 B1 N2 116.0(4) . . . . ?
N3 N4 B1 N2 -64.2(4) . . . . ?
C9 N4 B1 N6 -126.8(4) . . . . ?
N3 N4 B1 N6 53.0(5) . . . . ?
C14 N6 B1 N2 -117.0(5) . . . . ?
N5 N6 B1 N2 64.3(5) . . . . ?
C14 N6 B1 N4 125.4(4) . . . . ?
N5 N6 B1 N4 -53.3(5) . . . . ?
N5 W1 C16 C17 136.1(3) . . . . ?
N3 W1 C16 C17 -140.7(3) . . . . ?
N1 W1 C16 C17 -179.5(4) . . . . ?
Cl1 W1 C16 C17 51.1(2) . . . . ?
Cl2 W1 C16 C17 -57.0(2) . . . . ?
C17 W1 C16 C24 177.1(6) . . . . ?
N5 W1 C16 C24 -46.7(5) . . . . ?
N3 W1 C16 C24 36.4(5) . . . . ?
N1 W1 C16 C24 -2.4(9) . . . . ?
Cl1 W1 C16 C24 -131.8(5) . . . . ?
Cl2 W1 C16 C24 120.1(5) . . . . ?
C24 C16 C17 C18 9.1(12) . . . . ?
W1 C16 C17 C18 -174.1(7) . . . . ?
C24 C16 C17 W1 -176.8(7) . . . . ?
N5 W1 C17 C16 -47.7(3) . . . . ?
N3 W1 C17 C16 43.0(3) . . . . ?
N1 W1 C17 C16 179.6(3) . . . . ?
Cl1 W1 C17 C16 -131.7(2) . . . . ?
Cl2 W1 C17 C16 125.6(2) . . . . ?
C16 W1 C17 C18 175.3(6) . . . . ?
N5 W1 C17 C18 127.5(4) . . . . ?
N3 W1 C17 C18 -141.7(4) . . . . ?
N1 W1 C17 C18 -5.1(7) . . . . ?
Cl1 W1 C17 C18 43.5(4) . . . . ?
Cl2 W1 C17 C18 -59.2(4) . . . . ?
C16 C17 C18 C19 4.2(9) . . . . ?
W1 C17 C18 C19 -167.1(3) . . . . ?
C16 C17 C18 C23 -178.8(6) . . . . ?
W1 C17 C18 C23 9.9(7) . . . . ?
C23 C18 C19 C20 0.1(6) . . . . ?
C17 C18 C19 C20 177.2(4) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C18 0.8(7) . . . . ?
C19 C18 C23 C22 -0.7(6) . . . . ?
C17 C18 C23 C22 -177.8(4) . . . . ?
C17 C16 C24 C29 6.7(9) . . . . ?
W1 C16 C24 C29 -168.4(4) . . . . ?
C17 C16 C24 C25 -173.9(6) . . . . ?
W1 C16 C24 C25 11.0(7) . . . . ?
C29 C24 C25 C26 -1.4(7) . . . . ?
C16 C24 C25 C26 179.2(4) . . . . ?
C24 C25 C26 C27 1.1(8) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 C27 C28 C29 -0.2(10) . . . . ?
C27 C28 C29 C24 -0.1(9) . . . . ?
C25 C24 C29 C28 0.8(7) . . . . ?
C16 C24 C29 C28 -179.8(5) . . . . ?
