#------------------------------------------------------------------------------
#$Date: 2019-10-03 14:33:20 +0300 (Thu, 03 Oct 2019) $
#$Revision: 219074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/30/7013004.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_7013004
loop_
_publ_author_name
'Patmore, Nathan J.'
'Ingleson, Michael J.'
'Mahon, Mary F.'
'Weller, Andrew S.'
_publ_section_title
;
 Investigation of the synthesis of {Mo(η5-C5H5)(CO)3}+ fragments
 partnered with the monoanionic carboranes [closo-CB11H11Br]-,
 [closo-CB11H6Br6]- and [closo-HCB11Me11]- by silver salt metathesis
 and hydride abstraction
;
_journal_coden_ASTM              DTARAF
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2894
_journal_page_last               2904
_journal_paper_doi               10.1039/b303537a
_journal_year                    2003
_chemical_formula_sum            'C19 H34 Ag2 B22 Br2 Cl2 I2 Mo2 O6'
_chemical_formula_weight         1488.42
_chemical_name_common            1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.47(3)
_cell_angle_beta                 101.09(3)
_cell_angle_gamma                98.31(3)
_cell_formula_units_Z            2
_cell_length_a                   12.779(3)
_cell_length_b                   13.530(3)
_cell_length_c                   13.725(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2258.6(10)
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36486
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  1.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sortav Blessing (1995)
multi-scan from symmetry-related measurements (Blessing 1995)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00134(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10316
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0294
_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)+(0.0183P)²+3.2708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                8863
_reflns_number_total             10316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303537a.txt
_cod_data_source_block           k01asw2
_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.

'_exptl_absorpt_correction_type' value 'multiscan' 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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-03
;
_cod_original_cell_volume        2258.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013004
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
Mo1 Mo 0.45838(2) 0.62375(2) 0.23174(2) 0.02029(7) Uani 1 1 d . . .
Mo2 Mo 1.09036(2) 0.73062(2) 0.75877(2) 0.01928(7) Uani 1 1 d . . .
Ag1 Ag 0.51112(3) 0.40546(2) 0.43224(2) 0.04116(9) Uani 1 1 d . . .
Ag2 Ag 0.95596(3) 0.43515(2) 0.56601(2) 0.03556(8) Uani 1 1 d . . .
I1 I 0.606616(18) 0.594708(19) 0.406788(19) 0.03211(7) Uani 1 1 d . . .
I2 I 0.924817(17) 0.635722(17) 0.581367(16) 0.02558(6) Uani 1 1 d . . .
Br1 Br 0.56371(4) 0.22231(3) 0.40736(3) 0.04296(11) Uani 1 1 d . . .
Br2 Br 0.83654(3) 0.25093(3) 0.56215(3) 0.02821(9) Uani 1 1 d . . .
Cl1 Cl 0.83029(12) -0.08150(15) 0.47097(11) 0.0926(6) Uani 1 1 d . . .
Cl2 Cl 0.63758(8) 0.00418(8) 0.48659(9) 0.0471(3) Uani 1 1 d . . .
O2 O 0.2955(2) 0.5348(2) 0.3547(2) 0.0408(7) Uani 1 1 d . . .
O3 O 0.2779(2) 0.4757(2) 0.0620(2) 0.0424(7) Uani 1 1 d . . .
O4 O 0.5807(2) 0.4649(2) 0.1263(2) 0.0461(7) Uani 1 1 d . . .
O22 O 1.2253(2) 0.5933(2) 0.6440(2) 0.0405(7) Uani 1 1 d . . .
O23 O 1.2339(2) 0.6544(2) 0.9336(2) 0.0418(7) Uani 1 1 d . . .
O24 O 0.9145(2) 0.59873(19) 0.84147(19) 0.0316(6) Uani 1 1 d . . .
B2 B 0.2695(3) 0.2057(3) 0.1437(3) 0.0253(8) Uani 1 1 d . . .
H2 H 0.1978 0.2446 0.1313 0.030 Uiso 1 1 calc R . .
B3 B 0.3794(3) 0.2322(3) 0.0842(3) 0.0288(9) Uani 1 1 d . . .
H3 H 0.3799 0.2886 0.0330 0.035 Uiso 1 1 calc R . .
B4 B 0.4330(4) 0.1177(3) 0.0602(3) 0.0305(9) Uani 1 1 d . . .
H4 H 0.4691 0.0991 -0.0072 0.037 Uiso 1 1 calc R . .
B5 B 0.3555(3) 0.0216(3) 0.1041(3) 0.0272(8) Uani 1 1 d . . .
H5 H 0.3404 -0.0604 0.0655 0.033 Uiso 1 1 calc R . .
B6 B 0.2539(3) 0.0753(3) 0.1553(3) 0.0291(9) Uani 1 1 d . . .
H6 H 0.1724 0.0289 0.1505 0.035 Uiso 1 1 calc R . .
B7 B 0.3981(3) 0.2703(3) 0.2169(3) 0.0257(8) Uani 1 1 d D . .
H7 H 0.414(3) 0.3504(15) 0.257(2) 0.021(9) Uiso 1 1 d D . .
B8 B 0.4993(3) 0.2154(3) 0.1641(3) 0.0290(9) Uani 1 1 d . . .
H8 H 0.5804 0.2615 0.1670 0.035 Uiso 1 1 calc R . .
B9 B 0.4842(3) 0.0840(3) 0.1768(3) 0.0274(9) Uani 1 1 d . . .
H9 H 0.5550 0.0438 0.1882 0.033 Uiso 1 1 calc R . .
B10 B 0.3733(3) 0.0586(3) 0.2367(3) 0.0230(8) Uani 1 1 d . . .
H10 H 0.3713 0.0019 0.2877 0.028 Uiso 1 1 calc R . .
B11 B 0.3202(3) 0.1739(3) 0.2611(3) 0.0261(8) Uani 1 1 d . . .
H11 H 0.2835 0.1928 0.3281 0.031 Uiso 1 1 calc R . .
B12 B 0.4608(3) 0.1787(3) 0.2716(3) 0.0260(8) Uani 1 1 d . . .
B22 B 1.1477(3) 0.3415(3) 0.8230(3) 0.0242(8) Uani 1 1 d . . .
H22 H 1.2303 0.3893 0.8363 0.029 Uiso 1 1 calc R . .
B23 B 1.0460(3) 0.3825(3) 0.8856(3) 0.0234(8) Uani 1 1 d . . .
H23 H 1.0617 0.4573 0.9398 0.028 Uiso 1 1 calc R . .
B24 B 0.9662(3) 0.2722(3) 0.9060(3) 0.0228(8) Uani 1 1 d . . .
H24 H 0.9296 0.2743 0.9740 0.027 Uiso 1 1 calc R . .
B25 B 1.0176(3) 0.1641(3) 0.8572(3) 0.0256(8) Uani 1 1 d . . .
H25 H 1.0150 0.0956 0.8933 0.031 Uiso 1 1 calc R . .
B26 B 1.1291(3) 0.2065(3) 0.8047(3) 0.0273(9) Uani 1 1 d . . .
H26 H 1.1994 0.1655 0.8061 0.033 Uiso 1 1 calc R . .
B27 B 1.0299(3) 0.3737(3) 0.7533(3) 0.0201(7) Uani 1 1 d D . .
H27 H 1.032(3) 0.4438(19) 0.720(2) 0.025(9) Uiso 1 1 d D . .
B28 B 0.9173(3) 0.3312(3) 0.8051(3) 0.0206(7) Uani 1 1 d . . .
H28 H 0.8472 0.3724 0.8046 0.025 Uiso 1 1 calc R . .
B29 B 0.8993(3) 0.1947(3) 0.7871(3) 0.0211(8) Uani 1 1 d . . .
H29 H 0.8174 0.1459 0.7749 0.025 Uiso 1 1 calc R . .
B30 B 1.0010(3) 0.1542(3) 0.7239(3) 0.0220(8) Uani 1 1 d . . .
H30 H 0.9860 0.0790 0.6703 0.026 Uiso 1 1 calc R . .
B31 B 1.0811(3) 0.2649(3) 0.7028(3) 0.0225(8) Uani 1 1 d . . .
H31 H 1.1184 0.2627 0.6352 0.027 Uiso 1 1 calc R . .
B32 B 0.9401(3) 0.2583(3) 0.6943(3) 0.0198(7) Uani 1 1 d . . .
C1 C 0.2980(3) 0.1147(3) 0.0554(3) 0.0282(8) Uani 1 1 d . . .
H1 H 0.2411 0.0923 -0.0209 0.034 Uiso 1 1 calc R . .
C2 C 0.3546(3) 0.5650(3) 0.3098(3) 0.0287(8) Uani 1 1 d . . .
C3 C 0.3428(3) 0.5301(3) 0.1235(3) 0.0281(8) Uani 1 1 d . . .
C4 C 0.5375(3) 0.5206(3) 0.1686(3) 0.0295(8) Uani 1 1 d . . .
C5 C 0.5510(4) 0.7940(3) 0.2823(4) 0.0524(13) Uani 1 1 d . . .
H5A H 0.6092 0.8162 0.3400 0.063 Uiso 1 1 calc R . .
C6 C 0.5607(3) 0.7590(3) 0.1843(4) 0.0407(10) Uani 1 1 d . . .
H6A H 0.6265 0.7529 0.1632 0.049 Uiso 1 1 calc R . .
C7 C 0.4571(3) 0.7342(3) 0.1222(3) 0.0336(8) Uani 1 1 d . . .
H7A H 0.4402 0.7080 0.0513 0.040 Uiso 1 1 calc R . .
C8 C 0.3812(3) 0.7543(3) 0.1818(3) 0.0348(9) Uani 1 1 d . . .
H8A H 0.3048 0.7444 0.1579 0.042 Uiso 1 1 calc R . .
C9 C 0.4379(5) 0.7912(3) 0.2821(4) 0.0518(12) Uani 1 1 d . . .
H9A H 0.4078 0.8107 0.3390 0.062 Uiso 1 1 calc R . .
C10 C 0.7575(3) -0.0257(3) 0.5505(3) 0.0389(9) Uani 1 1 d . . .
H10A H 0.8034 0.0375 0.5935 0.047 Uiso 1 1 calc R . .
H10B H 0.7394 -0.0724 0.5956 0.047 Uiso 1 1 calc R . .
C21 C 1.1011(3) 0.2791(3) 0.9083(3) 0.0245(7) Uani 1 1 d . . .
H21 H 1.1576 0.2868 0.9835 0.029 Uiso 1 1 calc R . .
C22 C 1.1751(3) 0.6414(3) 0.6854(3) 0.0265(7) Uani 1 1 d . . .
C23 C 1.1814(3) 0.6822(3) 0.8704(3) 0.0289(8) Uani 1 1 d . . .
C24 C 0.9775(3) 0.6447(3) 0.8108(2) 0.0242(7) Uani 1 1 d . . .
C25 C 1.0678(3) 0.8800(3) 0.6935(3) 0.0387(9) Uani 1 1 d . . .
H25A H 1.0289 0.8788 0.6268 0.046 Uiso 1 1 calc R . .
C26 C 1.0224(3) 0.8805(3) 0.7801(4) 0.0437(11) Uani 1 1 d . . .
H26A H 0.9481 0.8785 0.7818 0.052 Uiso 1 1 calc R . .
C27 C 1.1089(4) 0.8846(3) 0.8642(3) 0.0394(10) Uani 1 1 d . . .
H27A H 1.1033 0.8870 0.9326 0.047 Uiso 1 1 calc R . .
C28 C 1.2052(3) 0.8843(3) 0.8270(3) 0.0339(9) Uani 1 1 d . . .
H28A H 1.2754 0.8857 0.8663 0.041 Uiso 1 1 calc R . .
C29 C 1.1792(3) 0.8815(3) 0.7226(3) 0.0320(8) Uani 1 1 d . . .
H29A H 1.2287 0.8809 0.6790 0.038 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C3 Mo1 C2 76.85(15) . . ?
C3 Mo1 C4 76.06(15) . . ?
C2 Mo1 C4 113.29(14) . . ?
C3 Mo1 C8 86.89(15) . . ?
C2 Mo1 C8 102.29(14) . . ?
C4 Mo1 C8 135.16(15) . . ?
C3 Mo1 C7 86.23(15) . . ?
C2 Mo1 C7 136.33(14) . . ?
C4 Mo1 C7 100.79(15) . . ?
C8 Mo1 C7 36.00(13) . . ?
C3 Mo1 C9 119.07(17) . . ?
C2 Mo1 C9 94.75(16) . . ?
C4 Mo1 C9 151.12(16) . . ?
C8 Mo1 C9 35.35(16) . . ?
C7 Mo1 C9 59.13(15) . . ?
C3 Mo1 C6 117.32(15) . . ?
C2 Mo1 C6 153.41(15) . . ?
C4 Mo1 C6 92.59(15) . . ?
C8 Mo1 C6 59.00(14) . . ?
C7 Mo1 C6 34.91(14) . . ?
C9 Mo1 C6 58.88(16) . . ?
C3 Mo1 C5 142.70(15) . . ?
C2 Mo1 C5 121.22(17) . . ?
C4 Mo1 C5 117.12(17) . . ?
C8 Mo1 C5 58.66(15) . . ?
C7 Mo1 C5 57.80(15) . . ?
C9 Mo1 C5 35.80(17) . . ?
C6 Mo1 C5 34.27(16) . . ?
C3 Mo1 I1 133.76(11) . . ?
C2 Mo1 I1 78.84(10) . . ?
C4 Mo1 I1 78.41(11) . . ?
C8 Mo1 I1 136.79(11) . . ?
C7 Mo1 I1 136.45(10) . . ?
C9 Mo1 I1 101.56(13) . . ?
C6 Mo1 I1 101.65(11) . . ?
C5 Mo1 I1 83.45(11) . . ?
C23 Mo2 C22 76.84(14) . . ?
C23 Mo2 C24 77.60(14) . . ?
C22 Mo2 C24 110.47(14) . . ?
C23 Mo2 C27 89.52(16) . . ?
C22 Mo2 C27 142.03(15) . . ?
C24 Mo2 C27 100.60(14) . . ?
C23 Mo2 C28 83.72(15) . . ?
C22 Mo2 C28 106.46(14) . . ?
C24 Mo2 C28 133.03(13) . . ?
C27 Mo2 C28 36.06(14) . . ?
C23 Mo2 C26 124.21(16) . . ?
C22 Mo2 C26 148.91(15) . . ?
C24 Mo2 C26 97.31(14) . . ?
C27 Mo2 C26 36.06(16) . . ?
C28 Mo2 C26 59.49(15) . . ?
C23 Mo2 C29 112.48(15) . . ?
C22 Mo2 C29 93.53(14) . . ?
C24 Mo2 C29 155.76(13) . . ?
C27 Mo2 C29 58.99(14) . . ?
C28 Mo2 C29 34.90(13) . . ?
C26 Mo2 C29 58.59(14) . . ?
C23 Mo2 C25 141.63(15) . . ?
C22 Mo2 C25 113.84(15) . . ?
C24 Mo2 C25 125.74(14) . . ?
C27 Mo2 C25 58.81(15) . . ?
C28 Mo2 C25 57.99(14) . . ?
C26 Mo2 C25 35.19(15) . . ?
C29 Mo2 C25 34.36(14) . . ?
C23 Mo2 I2 135.62(11) . . ?
C22 Mo2 I2 80.60(10) . . ?
C24 Mo2 I2 75.30(10) . . ?
C27 Mo2 I2 129.53(12) . . ?
C28 Mo2 I2 139.71(10) . . ?
C26 Mo2 I2 93.74(12) . . ?
C29 Mo2 I2 106.57(10) . . ?
C25 Mo2 I2 82.57(10) . . ?
Br1 Ag1 I1 133.82(2) . . ?
Br1 Ag1 I1 103.42(3) . 2_666 ?
I1 Ag1 I1 116.56(3) . 2_666 ?
Br1 Ag1 Ag1 150.36(2) . 2_666 ?
I1 Ag1 Ag1 60.30(2) . 2_666 ?
I1 Ag1 Ag1 56.27(2) 2_666 2_666 ?
Br2 Ag2 I2 137.30(2) . . ?
Br2 Ag2 I2 96.66(3) . 2_766 ?
I2 Ag2 I2 116.46(3) . 2_766 ?
Br2 Ag2 Ag2 142.85(2) . 2_766 ?
I2 Ag2 Ag2 59.90(2) . 2_766 ?
I2 Ag2 Ag2 56.559(19) 2_766 2_766 ?
Ag1 I1 Mo1 101.81(3) . . ?
Ag1 I1 Ag1 63.44(3) . 2_666 ?
Mo1 I1 Ag1 106.745(19) . 2_666 ?
Ag2 I2 Mo2 99.87(3) . . ?
Ag2 I2 Ag2 63.54(3) . 2_766 ?
Mo2 I2 Ag2 103.99(2) . 2_766 ?
B12 Br1 Ag1 91.77(12) . . ?
B32 Br2 Ag2 83.95(11) . . ?
C1 B2 B11 104.8(3) . . ?
C1 B2 B7 104.5(3) . . ?
B11 B2 B7 60.6(2) . . ?
C1 B2 B3 58.7(2) . . ?
B11 B2 B3 108.5(3) . . ?
B7 B2 B3 59.8(2) . . ?
C1 B2 B6 58.7(2) . . ?
B11 B2 B6 60.2(2) . . ?
B7 B2 B6 108.6(3) . . ?
B3 B2 B6 108.3(3) . . ?
C1 B3 B7 104.6(3) . . ?
C1 B3 B8 104.1(3) . . ?
B7 B3 B8 60.8(2) . . ?
C1 B3 B2 58.7(2) . . ?
B7 B3 B2 59.9(2) . . ?
B8 B3 B2 108.4(3) . . ?
C1 B3 B4 58.4(2) . . ?
B7 B3 B4 107.8(3) . . ?
B8 B3 B4 59.1(2) . . ?
B2 B3 B4 107.6(3) . . ?
C1 B4 B8 104.8(3) . . ?
C1 B4 B9 105.0(3) . . ?
B8 B4 B9 61.5(2) . . ?
C1 B4 B5 58.8(2) . . ?
B8 B4 B5 108.7(3) . . ?
B9 B4 B5 59.6(2) . . ?
C1 B4 B3 58.5(2) . . ?
B8 B4 B3 59.9(2) . . ?
B9 B4 B3 109.1(3) . . ?
B5 B4 B3 108.1(3) . . ?
C1 B5 B9 105.1(3) . . ?
C1 B5 B10 104.9(3) . . ?
B9 B5 B10 61.0(2) . . ?
C1 B5 B4 58.6(2) . . ?
B9 B5 B4 60.0(2) . . ?
B10 B5 B4 108.5(3) . . ?
C1 B5 B6 58.7(2) . . ?
B9 B5 B6 109.1(3) . . ?
B10 B5 B6 60.1(2) . . ?
B4 B5 B6 108.2(3) . . ?
C1 B6 B10 104.5(3) . . ?
C1 B6 B5 58.7(2) . . ?
B10 B6 B5 59.6(2) . . ?
C1 B6 B11 104.0(3) . . ?
B10 B6 B11 60.7(2) . . ?
B5 B6 B11 107.8(3) . . ?
C1 B6 B2 58.5(2) . . ?
B10 B6 B2 108.1(3) . . ?
B5 B6 B2 107.8(3) . . ?
B11 B6 B2 59.4(2) . . ?
B12 B7 B3 106.7(3) . . ?
B12 B7 B2 106.5(3) . . ?
B3 B7 B2 60.3(2) . . ?
B12 B7 B11 59.8(2) . . ?
B3 B7 B11 108.0(3) . . ?
B2 B7 B11 59.5(2) . . ?
B12 B7 B8 59.5(2) . . ?
B3 B7 B8 59.7(2) . . ?
B2 B7 B8 107.7(3) . . ?
B11 B7 B8 108.1(3) . . ?
B4 B8 B12 106.4(3) . . ?
B4 B8 B3 60.9(2) . . ?
B12 B8 B3 106.4(3) . . ?
B4 B8 B7 108.1(3) . . ?
B12 B8 B7 59.4(2) . . ?
B3 B8 B7 59.5(2) . . ?
B4 B8 B9 59.5(2) . . ?
B12 B8 B9 59.5(2) . . ?
B3 B8 B9 108.3(3) . . ?
B7 B8 B9 108.0(3) . . ?
B5 B9 B4 60.4(2) . . ?
B5 B9 B12 106.3(3) . . ?
B4 B9 B12 105.7(3) . . ?
B5 B9 B10 59.7(2) . . ?
B4 B9 B10 107.8(3) . . ?
B12 B9 B10 59.6(2) . . ?
B5 B9 B8 107.4(3) . . ?
B4 B9 B8 59.0(2) . . ?
B12 B9 B8 59.2(2) . . ?
B10 B9 B8 107.7(3) . . ?
B5 B10 B12 106.1(3) . . ?
B5 B10 B6 60.3(2) . . ?
B12 B10 B6 106.4(3) . . ?
B5 B10 B9 59.3(2) . . ?
B12 B10 B9 59.6(2) . . ?
B6 B10 B9 108.0(3) . . ?
B5 B10 B11 107.7(3) . . ?
B12 B10 B11 59.4(2) . . ?
B6 B10 B11 59.7(2) . . ?
B9 B10 B11 108.0(3) . . ?
B2 B11 B12 106.6(3) . . ?
B2 B11 B6 60.4(2) . . ?
B12 B11 B6 106.5(3) . . ?
B2 B11 B7 59.9(2) . . ?
B12 B11 B7 59.5(2) . . ?
B6 B11 B7 108.2(3) . . ?
B2 B11 B10 108.0(3) . . ?
B12 B11 B10 59.6(2) . . ?
B6 B11 B10 59.6(2) . . ?
B7 B11 B10 108.2(3) . . ?
B7 B12 B8 61.1(2) . . ?
B7 B12 B11 60.7(2) . . ?
B8 B12 B11 110.1(3) . . ?
B7 B12 B10 110.3(3) . . ?
B8 B12 B10 110.3(3) . . ?
B11 B12 B10 61.1(2) . . ?
B7 B12 B9 110.7(3) . . ?
B8 B12 B9 61.3(2) . . ?
B11 B12 B9 110.3(3) . . ?
B10 B12 B9 60.7(2) . . ?
B7 B12 Br1 119.1(2) . . ?
B8 B12 Br1 119.8(3) . . ?
B11 B12 Br1 120.3(3) . . ?
B10 B12 Br1 121.4(2) . . ?
B9 B12 Br1 121.0(2) . . ?
C21 B22 B27 103.9(3) . . ?
C21 B22 B31 104.7(3) . . ?
B27 B22 B31 60.4(2) . . ?
C21 B22 B26 59.2(2) . . ?
B27 B22 B26 107.9(3) . . ?
B31 B22 B26 59.7(2) . . ?
C21 B22 B23 58.3(2) . . ?
B27 B22 B23 59.5(2) . . ?
B31 B22 B23 108.0(3) . . ?
B26 B22 B23 108.1(3) . . ?
C21 B23 B28 104.7(3) . . ?
C21 B23 B27 104.0(3) . . ?
B28 B23 B27 60.7(2) . . ?
C21 B23 B24 58.7(2) . . ?
B28 B23 B24 59.8(2) . . ?
B27 B23 B24 108.0(3) . . ?
C21 B23 B22 58.1(2) . . ?
B28 B23 B22 108.4(3) . . ?
B27 B23 B22 59.7(2) . . ?
B24 B23 B22 107.6(3) . . ?
C21 B24 B28 104.5(3) . . ?
C21 B24 B29 104.9(3) . . ?
B28 B24 B29 61.1(2) . . ?
C21 B24 B25 58.8(2) . . ?
B28 B24 B25 108.8(3) . . ?
B29 B24 B25 60.0(2) . . ?
C21 B24 B23 58.5(2) . . ?
B28 B24 B23 59.9(2) . . ?
B29 B24 B23 108.8(3) . . ?
B25 B24 B23 108.3(3) . . ?
C21 B25 B29 104.7(3) . . ?
C21 B25 B24 58.6(2) . . ?
B29 B25 B24 60.0(2) . . ?
C21 B25 B30 104.5(3) . . ?
B29 B25 B30 60.8(2) . . ?
B24 B25 B30 108.5(3) . . ?
C21 B25 B26 59.0(2) . . ?
B29 B25 B26 108.4(3) . . ?
B24 B25 B26 108.3(3) . . ?
B30 B25 B26 59.5(2) . . ?
C21 B26 B30 104.8(3) . . ?
C21 B26 B31 104.3(3) . . ?
B30 B26 B31 60.7(2) . . ?
C21 B26 B22 58.1(2) . . ?
B30 B26 B22 108.8(3) . . ?
B31 B26 B22 60.2(2) . . ?
C21 B26 B25 58.5(2) . . ?
B30 B26 B25 60.3(2) . . ?
B31 B26 B25 108.4(3) . . ?
B22 B26 B25 107.7(3) . . ?
B32 B27 B23 106.9(3) . . ?
B32 B27 B22 107.1(3) . . ?
B23 B27 B22 60.8(2) . . ?
B32 B27 B31 59.8(2) . . ?
B23 B27 B31 108.7(3) . . ?
B22 B27 B31 59.9(2) . . ?
B32 B27 B28 59.7(2) . . ?
B23 B27 B28 59.6(2) . . ?
B22 B27 B28 108.4(3) . . ?
B31 B27 B28 108.5(3) . . ?
B24 B28 B23 60.3(2) . . ?
B24 B28 B32 106.4(3) . . ?
B23 B28 B32 106.9(3) . . ?
B24 B28 B27 107.5(3) . . ?
B23 B28 B27 59.7(2) . . ?
B32 B28 B27 59.6(2) . . ?
B24 B28 B29 59.6(2) . . ?
B23 B28 B29 108.0(3) . . ?
B32 B28 B29 59.4(2) . . ?
B27 B28 B29 107.6(2) . . ?
B32 B29 B25 106.7(3) . . ?
B32 B29 B24 106.4(3) . . ?
B25 B29 B24 60.1(2) . . ?
B32 B29 B30 59.6(2) . . ?
B25 B29 B30 59.9(2) . . ?
B24 B29 B30 107.9(3) . . ?
B32 B29 B28 59.5(2) . . ?
B25 B29 B28 107.5(3) . . ?
B24 B29 B28 59.4(2) . . ?
B30 B29 B28 107.9(3) . . ?
B26 B30 B32 106.7(3) . . ?
B26 B30 B25 60.3(2) . . ?
B32 B30 B25 106.0(3) . . ?
B26 B30 B31 59.8(2) . . ?
B32 B30 B31 59.7(2) . . ?
B25 B30 B31 107.7(3) . . ?
B26 B30 B29 107.8(3) . . ?
B32 B30 B29 59.4(2) . . ?
B25 B30 B29 59.3(2) . . ?
B31 B30 B29 108.0(3) . . ?
B26 B31 B32 106.6(3) . . ?
B26 B31 B22 60.2(2) . . ?
B32 B31 B22 106.7(3) . . ?
B26 B31 B30 59.6(2) . . ?
B32 B31 B30 59.8(2) . . ?
B22 B31 B30 107.9(3) . . ?
B26 B31 B27 107.6(3) . . ?
B32 B31 B27 59.5(2) . . ?
B22 B31 B27 59.7(2) . . ?
B30 B31 B27 108.0(3) . . ?
B27 B32 B29 109.9(3) . . ?
B27 B32 B28 60.7(2) . . ?
B29 B32 B28 61.1(2) . . ?
B27 B32 B31 60.7(2) . . ?
B29 B32 B31 110.0(3) . . ?
B28 B32 B31 110.0(3) . . ?
B27 B32 B30 109.6(3) . . ?
B29 B32 B30 61.0(2) . . ?
B28 B32 B30 110.3(3) . . ?
B31 B32 B30 60.5(2) . . ?
B27 B32 Br2 119.4(2) . . ?
B29 B32 Br2 120.5(2) . . ?
B28 B32 Br2 118.2(2) . . ?
B31 B32 Br2 121.8(2) . . ?
B30 B32 Br2 122.7(2) . . ?
B4 C1 B3 63.1(2) . . ?
B4 C1 B2 114.7(3) . . ?
B3 C1 B2 62.6(2) . . ?
B4 C1 B5 62.5(2) . . ?
B3 C1 B5 115.0(3) . . ?
B2 C1 B5 114.5(3) . . ?
B4 C1 B6 114.6(3) . . ?
B3 C1 B6 114.9(3) . . ?
B2 C1 B6 62.8(2) . . ?
B5 C1 B6 62.6(2) . . ?
O2 C2 Mo1 177.9(3) . . ?
O3 C3 Mo1 179.0(3) . . ?
O4 C4 Mo1 174.8(3) . . ?
C6 C5 C9 108.7(4) . . ?
C6 C5 Mo1 72.5(2) . . ?
C9 C5 Mo1 70.9(2) . . ?
C5 C6 C7 107.9(4) . . ?
C5 C6 Mo1 73.3(2) . . ?
C7 C6 Mo1 70.2(2) . . ?
C6 C7 C8 108.9(4) . . ?
C6 C7 Mo1 74.9(2) . . ?
C8 C7 Mo1 71.8(2) . . ?
C9 C8 C7 108.1(4) . . ?
C9 C8 Mo1 74.0(2) . . ?
C7 C8 Mo1 72.2(2) . . ?
C8 C9 C5 106.4(4) . . ?
C8 C9 Mo1 70.6(2) . . ?
C5 C9 Mo1 73.3(2) . . ?
Cl1 C10 Cl2 113.5(2) . . ?
B22 C21 B23 63.6(2) . . ?
B22 C21 B24 115.5(3) . . ?
B23 C21 B24 62.8(2) . . ?
B22 C21 B25 114.9(3) . . ?
B23 C21 B25 114.9(3) . . ?
B24 C21 B25 62.5(2) . . ?
B22 C21 B26 62.7(2) . . ?
B23 C21 B26 115.3(3) . . ?
B24 C21 B26 114.5(3) . . ?
B25 C21 B26 62.6(2) . . ?
O22 C22 Mo2 178.1(3) . . ?
O23 C23 Mo2 179.4(3) . . ?
O24 C24 Mo2 178.4(3) . . ?
C29 C25 C26 108.7(4) . . ?
C29 C25 Mo2 72.4(2) . . ?
C26 C25 Mo2 70.2(2) . . ?
C25 C26 C27 107.2(3) . . ?
C25 C26 Mo2 74.6(2) . . ?
C27 C26 Mo2 70.8(2) . . ?
C28 C27 C26 107.3(3) . . ?
C28 C27 Mo2 72.6(2) . . ?
C26 C27 Mo2 73.2(2) . . ?
C29 C28 C27 108.5(4) . . ?
C29 C28 Mo2 74.9(2) . . ?
C27 C28 Mo2 71.3(2) . . ?
C25 C29 C28 108.2(4) . . ?
C25 C29 Mo2 73.2(2) . . ?
C28 C29 Mo2 70.2(2) . . ?
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
Mo1 C3 1.997(4) . ?
Mo1 C2 2.015(4) . ?
Mo1 C4 2.017(4) . ?
Mo1 C8 2.281(4) . ?
Mo1 C7 2.287(4) . ?
Mo1 C9 2.325(4) . ?
Mo1 C6 2.347(4) . ?
Mo1 C5 2.357(4) . ?
Mo1 I1 2.8793(10) . ?
Mo2 C23 1.999(4) . ?
Mo2 C22 2.011(4) . ?
Mo2 C24 2.032(4) . ?
Mo2 C27 2.285(4) . ?
Mo2 C28 2.302(4) . ?
Mo2 C26 2.316(4) . ?
Mo2 C29 2.363(4) . ?
Mo2 C25 2.374(4) . ?
Mo2 I2 2.8735(13) . ?
Ag1 Br1 2.6456(8) . ?
Ag1 I1 2.7789(9) . ?
Ag1 I1 2.9024(8) 2_666 ?
Ag1 Ag1 2.9887(11) 2_666 ?
Ag2 Br2 2.7147(10) . ?
Ag2 I2 2.7791(7) . ?
Ag2 I2 2.8812(9) 2_766 ?
Ag2 Ag2 2.9816(10) 2_766 ?
I1 Ag1 2.9024(8) 2_666 ?
I2 Ag2 2.8812(9) 2_766 ?
Br1 B12 2.005(4) . ?
Br2 B32 2.008(4) . ?
Cl1 C10 1.717(4) . ?
Cl2 C10 1.749(4) . ?
O2 C2 1.135(4) . ?
O3 C3 1.137(4) . ?
O4 C4 1.144(4) . ?
O22 C22 1.139(4) . ?
O23 C23 1.141(4) . ?
O24 C24 1.133(4) . ?
B2 C1 1.710(5) . ?
B2 B11 1.764(6) . ?
B2 B7 1.770(6) . ?
B2 B3 1.777(5) . ?
B2 B6 1.783(6) . ?
B3 C1 1.710(6) . ?
B3 B7 1.768(6) . ?
B3 B8 1.772(6) . ?
B3 B4 1.790(6) . ?
B4 C1 1.708(6) . ?
B4 B8 1.758(6) . ?
B4 B9 1.767(6) . ?
B4 B5 1.775(6) . ?
B5 C1 1.712(5) . ?
B5 B9 1.761(6) . ?
B5 B10 1.767(6) . ?
B5 B6 1.780(6) . ?
B6 C1 1.713(5) . ?
B6 B10 1.776(6) . ?
B6 B11 1.779(6) . ?
B7 B12 1.762(5) . ?
B7 B11 1.783(6) . ?
B7 B8 1.792(6) . ?
B8 B12 1.764(6) . ?
B8 B9 1.801(6) . ?
B9 B12 1.771(6) . ?
B9 B10 1.790(5) . ?
B10 B12 1.770(6) . ?
B10 B11 1.796(5) . ?
B11 B12 1.766(6) . ?
B22 C21 1.700(5) . ?
B22 B27 1.773(5) . ?
B22 B31 1.778(5) . ?
B22 B26 1.778(6) . ?
B22 B23 1.793(5) . ?
B23 C21 1.702(5) . ?
B23 B28 1.768(5) . ?
B23 B27 1.769(5) . ?
B23 B24 1.776(5) . ?
B24 C21 1.706(5) . ?
B24 B28 1.768(5) . ?
B24 B29 1.771(5) . ?
B24 B25 1.773(5) . ?
B25 C21 1.710(5) . ?
B25 B29 1.771(5) . ?
B25 B30 1.780(6) . ?
B25 B26 1.780(6) . ?
B26 C21 1.719(5) . ?
B26 B30 1.766(5) . ?
B26 B31 1.770(6) . ?
B27 B32 1.766(5) . ?
B27 B31 1.787(5) . ?
B27 B28 1.787(5) . ?
B28 B32 1.769(5) . ?
B28 B29 1.797(5) . ?
B29 B32 1.767(5) . ?
B29 B30 1.796(5) . ?
B30 B32 1.772(5) . ?
B30 B31 1.785(5) . ?
B31 B32 1.771(5) . ?
C5 C6 1.386(7) . ?
C5 C9 1.439(7) . ?
C6 C7 1.391(6) . ?
C7 C8 1.412(5) . ?
C8 C9 1.399(6) . ?
C25 C29 1.399(6) . ?
C25 C26 1.419(6) . ?
C26 C27 1.424(6) . ?
C27 C28 1.420(6) . ?
C28 C29 1.400(5) . ?
