#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:45:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179261 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318106.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_4318106
loop_
_publ_author_name
'Shaowu Du'
'Jason A. Kautz'
'Thomas D. McGrath'
'F. Gordon A. Stone'
_publ_contact_author_address
; Department of Chemistry
   Baylor University
   PO Box 97348
   Waco
   TX, 76798-7348
;
_publ_contact_author_email       Gordon_Stone@baylor.edu
_publ_contact_author_fax         '254 710 2403'
_publ_contact_author_name        'Prof. F. Gordon A. Stone'
_publ_contact_author_phone       '254 710 4427'
_publ_section_title
;
 Unprecedented Cage-Carbon to Cage-Boron NMe3 Transfer in a Monocarbon
 Molybdenacarborane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3202
_journal_page_last               3211
_journal_paper_doi               10.1021/ic020091w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C21 H46 B10 Br2 Mo N4'
_chemical_formula_weight         718.48
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.883(9)
_cell_angle_beta                 103.008(9)
_cell_angle_gamma                114.451(7)
_cell_formula_units_Z            2
_cell_length_a                   11.0575(9)
_cell_length_b                   12.3036(11)
_cell_length_c                   14.726(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1747.5(4)
_computing_cell_refinement       'Enraf-Nonius CAD4 (1989)'
_computing_data_collection       'Enraf-Nonius CAD4 (1989)'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6544
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  0.6351
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brick-red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .500
_refine_diff_density_min         -.593
_refine_diff_density_rms         .070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6191
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+1.3979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                4472
_reflns_number_total             6193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020091w_4.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.3979P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.3979P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1747.5(3)
_cod_database_code               4318106
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo Mo 0.24951(4) 0.13633(3) 0.22685(3) 0.03709(11) Uani 1 d . .
Br1 Br 0.44475(6) 0.05655(5) 0.24591(4) 0.0640(2) Uani 1 d . .
C1 C 0.0908(5) 0.1878(4) 0.1114(3) 0.0570(13) Uani 0.9640(10) d P 1
H1 H 0.1122(5) 0.1725(4) 0.0434(3) 0.068 Uiso 0.9640(10) calc PR 1
B2 B 0.2097(6) 0.3112(5) 0.2002(4) 0.0486(14) Uani 0.9640(10) d P 1
B3 B 0.1877(6) 0.2655(5) 0.3127(4) 0.0490(13) Uani 0.9640(10) d P 1
H3 H 0.2695(6) 0.3041(5) 0.3803(4) 0.059 Uiso 0.9640(10) calc PR 1
B4 B 0.0528(5) 0.1096(5) 0.2815(4) 0.0493(14) Uani 0.9640(10) d P 1
H4 H 0.0444(5) 0.0417(5) 0.3277(4) 0.059 Uiso 0.9640(10) calc PR 1
B5 B 0.0008(5) 0.0721(5) 0.1575(4) 0.0450(13) Uani 0.9640(10) d P 1
H5 H -0.0395(5) -0.0215(5) 0.1199(4) 0.054 Uiso 0.9640(10) calc PR 1
Br2 Br 0.36292(7) 0.45148(5) 0.17216(5) 0.0756(2) Uani 0.9640(10) d P 1
C1A C 0.0008(5) 0.0721(5) 0.1575(4) 0.0570(13) Uani 0.0360(10) d PD 2
H1A H -0.0395(17) -0.0215(11) 0.1199(11) 0.068 Uiso 0.0360(10) calc PR 2
B2A B 0.0528(5) 0.1096(5) 0.2815(4) 0.0486(14) Uani 0.0360(10) d PD 2
B3A B 0.1877(6) 0.2655(5) 0.3127(4) 0.0490(13) Uani 0.0360(10) d PD 2
H3A H 0.2695(17) 0.3041(11) 0.3803(11) 0.059 Uiso 0.0360(10) calc PR 2
B4A B 0.2097(6) 0.3112(5) 0.2002(4) 0.0493(14) Uani 0.0360(10) d P 2
H4A H 0.3074(17) 0.3794(11) 0.1918(11) 0.059 Uiso 0.0360(10) calc PR 2
B5A B 0.0908(5) 0.1878(4) 0.1114(3) 0.0450(13) Uani 0.0360(10) d P 2
H5A H 0.1122(17) 0.1725(11) 0.0434(11) 0.054 Uiso 0.0360(10) calc PR 2
Br2A Br -0.0177(17) -0.0356(11) 0.3396(11) 0.0756(2) Uani 0.0360(10) d PD 2
B6 B 0.0498(7) 0.3064(6) 0.1342(4) 0.064(2) Uani 1 d . .
H6 H 0.0477(7) 0.3694(6) 0.0849(4) 0.076 Uiso 1 calc R 1
B7 B 0.1081(7) 0.3545(6) 0.2587(4) 0.063(2) Uani 1 d . .
H7 H 0.1439(7) 0.4496(6) 0.2910(4) 0.075 Uiso 1 calc R 1
B8 B 0.0151(7) 0.2323(6) 0.3093(4) 0.064(2) Uani 1 d . .
H8 H -0.0104(7) 0.2469(6) 0.3757(4) 0.077 Uiso 1 calc R 1
B9 B -0.0999(7) 0.1101(6) 0.2157(4) 0.065(2) Uani 1 d . .
H9 H -0.2009(7) 0.0435(6) 0.2206(4) 0.078 Uiso 1 calc R 1
B10 B -0.0779(6) 0.1573(6) 0.1082(4) 0.060(2) Uani 1 d . .
H10 H -0.1637(6) 0.1222(6) 0.0427(4) 0.072 Uiso 1 calc R 1
B11 B -0.0686(7) 0.2606(6) 0.2023(4) 0.073(2) Uani 1 d . .
H11 H -0.1478(7) 0.2936(6) 0.1989(4) 0.087 Uiso 1 calc R .
C10 C 0.4423(5) 0.2857(4) 0.2970(3) 0.0477(11) Uani 1 d . .
N10 N 0.5487(4) 0.3572(4) 0.3394(3) 0.0578(11) Uani 1 d . .
C11 C 0.6871(5) 0.4409(5) 0.3927(4) 0.0660(15) Uani 1 d . .
C12 C 0.7089(17) 0.4144(18) 0.4944(10) 0.117(8) Uani 0.57(3) d P 1
H12A H 0.6464(17) 0.4297(18) 0.5231(10) 0.176 Uiso 0.57(3) calc PR 1
H12B H 0.8024(17) 0.4659(18) 0.5309(10) 0.176 Uiso 0.57(3) calc PR 1
H12C H 0.6915(17) 0.3309(18) 0.4925(10) 0.176 Uiso 0.57(3) calc PR 1
C13 C 0.7812(15) 0.4185(18) 0.3463(13) 0.112(8) Uani 0.57(3) d P 1
H13A H 0.7661(15) 0.3358(18) 0.3452(13) 0.168 Uiso 0.57(3) calc PR 1
H13B H 0.8752(15) 0.4719(18) 0.3809(13) 0.168 Uiso 0.57(3) calc PR 1
H13C H 0.7637(15) 0.4334(18) 0.2826(13) 0.168 Uiso 0.57(3) calc PR 1
C14 C 0.7062(16) 0.5691(11) 0.3965(14) 0.117(9) Uani 0.57(3) d P 1
H14A H 0.6433(16) 0.5805(11) 0.4271(14) 0.175 Uiso 0.57(3) calc PR 1
H14B H 0.6880(16) 0.5853(11) 0.3332(14) 0.175 Uiso 0.57(3) calc PR 1
H14C H 0.7995(16) 0.6238(11) 0.4314(14) 0.175 Uiso 0.57(3) calc PR 1
C12A C 0.7683(20) 0.3658(20) 0.4173(30) 0.159(19) Uani 0.43(3) d P 2
H12D H 0.7738(20) 0.3284(20) 0.3600(30) 0.238 Uiso 0.43(3) calc PR 2
H12E H 0.7217(20) 0.3041(20) 0.4506(30) 0.238 Uiso 0.43(3) calc PR 2
H12F H 0.8599(20) 0.4181(20) 0.4567(30) 0.238 Uiso 0.43(3) calc PR 2
C13A C 0.7434(22) 0.5265(27) 0.3250(18) 0.166(20) Uani 0.43(3) d P 2
H13D H 0.7495(22) 0.4812(27) 0.2720(18) 0.249 Uiso 0.43(3) calc PR 2
H13E H 0.8336(22) 0.5894(27) 0.3580(18) 0.249 Uiso 0.43(3) calc PR 2
H13F H 0.6822(22) 0.5621(27) 0.3030(18) 0.249 Uiso 0.43(3) calc PR 2
C14A C 0.6743(21) 0.4985(25) 0.4724(17) 0.136(17) Uani 0.43(3) d P 2
H14D H 0.6389(21) 0.4402(25) 0.5114(17) 0.205 Uiso 0.43(3) calc PR 2
H14E H 0.6120(21) 0.5337(25) 0.4529(17) 0.205 Uiso 0.43(3) calc PR 2
H14F H 0.7634(21) 0.5611(25) 0.5079(17) 0.205 Uiso 0.43(3) calc PR 2
C20 C 0.3218(5) 0.1634(4) 0.1039(3) 0.0432(11) Uani 1 d . .
N20 N 0.3757(4) 0.1880(3) 0.0453(3) 0.0501(10) Uani 1 d . .
C21 C 0.4603(5) 0.2339(4) -0.0190(3) 0.0501(12) Uani 1 d . .
C22 C 0.4932(7) 0.1330(6) -0.0528(5) 0.098(2) Uani 1 d . .
H22A H 0.5475(7) 0.1164(6) 0.0001(5) 0.146 Uiso 1 calc R .
H22B H 0.5444(7) 0.1575(6) -0.0985(5) 0.146 Uiso 1 calc R .
H22C H 0.4086(7) 0.0611(6) -0.0815(5) 0.146 Uiso 1 calc R .
C23 C 0.5886(5) 0.3459(5) 0.0354(4) 0.081(2) Uani 1 d . .
H23A H 0.6403(5) 0.3246(5) 0.0867(4) 0.122 Uiso 1 calc R .
H23B H 0.5627(5) 0.4046(5) 0.0604(4) 0.122 Uiso 1 calc R .
H23C H 0.6445(5) 0.3798(5) -0.0061(4) 0.122 Uiso 1 calc R .
C24 C 0.3754(6) 0.2621(6) -0.1001(4) 0.094(2) Uani 1 d . .
H24A H 0.2948(6) 0.1890(6) -0.1331(4) 0.141 Uiso 1 calc R .
H24B H 0.4295(6) 0.2953(6) -0.1428(4) 0.141 Uiso 1 calc R .
H24C H 0.3476(6) 0.3201(6) -0.0763(4) 0.141 Uiso 1 calc R .
C30 C 0.1471(5) -0.0565(4) 0.1857(3) 0.0465(11) Uani 1 d . .
N30 N 0.1032(4) -0.1596(3) 0.1765(3) 0.0542(10) Uani 1 d . .
C31 C 0.0753(5) -0.2849(4) 0.1838(4) 0.0532(12) Uani 1 d . .
C32 C 0.1096(6) -0.2887(5) 0.2890(4) 0.084(2) Uani 1 d . .
H32A H 0.0487(6) -0.2692(5) 0.3165(4) 0.126 Uiso 1 calc R .
H32B H 0.2036(6) -0.2308(5) 0.3192(4) 0.126 Uiso 1 calc R .
H32C H 0.0984(6) -0.3687(5) 0.2977(4) 0.126 Uiso 1 calc R .
C33 C 0.1673(6) -0.3149(5) 0.1352(5) 0.088(2) Uani 1 d . .
H33A H 0.2625(6) -0.2619(5) 0.1673(5) 0.132 Uiso 1 calc R .
H33B H 0.1473(6) -0.3041(5) 0.0705(5) 0.132 Uiso 1 calc R .
H33C H 0.1507(6) -0.3976(5) 0.1371(5) 0.132 Uiso 1 calc R .
C34 C -0.0761(5) -0.3668(5) 0.1351(4) 0.081(2) Uani 1 d . .
H34A H -0.1324(5) -0.3461(5) 0.1671(4) 0.122 Uiso 1 calc R .
H34B H -0.0943(5) -0.4499(5) 0.1370(4) 0.122 Uiso 1 calc R .
H34C H -0.0976(5) -0.3564(5) 0.0704(4) 0.122 Uiso 1 calc R .
C40 C 0.2798(5) 0.0983(4) 0.3662(3) 0.0501(12) Uani 1 d . .
N40 N 0.3003(4) 0.0834(4) 0.4426(3) 0.0601(11) Uani 1 d . .
C41 C 0.3104(6) 0.0688(5) 0.5407(4) 0.0674(15) Uani 1 d . .
C42 C 0.2067(9) 0.1066(9) 0.5695(5) 0.143(3) Uani 1 d . .
H42A H 0.1148(9) 0.0527(9) 0.5316(5) 0.214 Uiso 1 calc R .
H42B H 0.2276(9) 0.1882(9) 0.5599(5) 0.214 Uiso 1 calc R .
H42C H 0.2127(9) 0.1027(9) 0.6352(5) 0.214 Uiso 1 calc R .
C43 C 0.4538(7) 0.1516(7) 0.5990(5) 0.121(3) Uani 1 d . .
H43A H 0.4723(7) 0.2341(7) 0.5942(5) 0.181 Uiso 1 calc R .
H43B H 0.5185(7) 0.1319(7) 0.5764(5) 0.181 Uiso 1 calc R .
H43C H 0.4630(7) 0.1421(7) 0.6640(5) 0.181 Uiso 1 calc R .
C44 C 0.2713(8) -0.0622(6) 0.5435(5) 0.120(3) Uani 1 d . .
H44A H 0.1782(8) -0.1104(6) 0.5047(5) 0.180 Uiso 1 calc R .
H44B H 0.2774(8) -0.0752(6) 0.6076(5) 0.180 Uiso 1 calc R .
H44C H 0.3330(8) -0.0854(6) 0.5199(5) 0.180 Uiso 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 .6857 '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
C40 Mo C10 79.1(2) . . ?
C40 Mo C20 148.1(2) . . ?
C10 Mo C20 84.6(2) . . ?
C40 Mo C30 83.9(2) . . ?
C10 Mo C30 143.8(2) . . ?
C20 Mo C30 93.6(2) . . ?
C40 Mo B3 74.9(2) . . ?
C10 Mo B3 76.5(2) . . ?
C20 Mo B3 127.6(2) . . ?
C30 Mo B3 129.2(2) . . ?
C40 Mo B3A 74.9(2) . . ?
C10 Mo B3A 76.5(2) . . ?
C20 Mo B3A 127.6(2) . . ?
C30 Mo B3A 129.2(2) . . ?
C40 Mo B4 70.2(2) . . ?
C10 Mo B4 118.5(2) . . ?
C20 Mo B4 141.5(2) . . ?
C30 Mo B4 84.5(2) . . ?
B3 Mo B4 45.0(2) . . ?
C40 Mo B2A 70.2(2) . . ?
C10 Mo B2A 118.5(2) . . ?
C20 Mo B2A 141.5(2) . . ?
C30 Mo B2A 84.5(2) . . ?
B3A Mo B2A 45.0(2) . . ?
C40 Mo B2 118.3(2) . . ?
C10 Mo B2 76.0(2) . . ?
C20 Mo B2 83.4(2) . . ?
C30 Mo B2 139.9(2) . . ?
B3 Mo B2 44.8(2) . . ?
B4 Mo B2 74.2(2) . . ?
C40 Mo B4A 118.3(2) . . ?
C10 Mo B4A 76.0(2) . . ?
C20 Mo B4A 83.4(2) . . ?
C30 Mo B4A 139.9(2) . . ?
B3A Mo B4A 44.8(2) . . ?
B2A Mo B4A 74.2(2) . . ?
C40 Mo C1A 108.4(2) . . ?
C10 Mo C1A 144.9(2) . . ?
C20 Mo C1A 100.8(2) . . ?
C30 Mo C1A 71.1(2) . . ?
B3A Mo C1A 72.8(2) . . ?
B2A Mo C1A 42.3(2) . . ?
B4A Mo C1A 70.3(2) . . ?
C40 Mo B5 108.4(2) . . ?
C10 Mo B5 144.9(2) . . ?
C20 Mo B5 100.8(2) . . ?
C30 Mo B5 71.1(2) . . ?
B3 Mo B5 72.8(2) . . ?
B4 Mo B5 42.3(2) . . ?
B2 Mo B5 70.3(2) . . ?
C40 Mo B5A 139.9(2) . . ?
C10 Mo B5A 114.4(2) . . ?
C20 Mo B5A 72.0(2) . . ?
C30 Mo B5A 99.1(2) . . ?
B3A Mo B5A 72.5(2) . . ?
B2A Mo B5A 70.4(2) . . ?
B4A Mo B5A 41.9(2) . . ?
C1A Mo B5A 39.3(2) . . ?
C40 Mo C1 139.9(2) . . ?
C10 Mo C1 114.4(2) . . ?
C20 Mo C1 72.0(2) . . ?
C30 Mo C1 99.1(2) . . ?
B3 Mo C1 72.5(2) . . ?
B4 Mo C1 70.4(2) . . ?
B2 Mo C1 41.9(2) . . ?
B5 Mo C1 39.3(2) . . ?
C40 Mo Br1 75.38(13) . . ?
C10 Mo Br1 72.56(12) . . ?
C20 Mo Br1 73.57(12) . . ?
C30 Mo Br1 72.27(12) . . ?
B3 Mo Br1 140.30(14) . . ?
B3A Mo Br1 140.30(14) . . ?
B4 Mo Br1 140.10(13) . . ?
B2A Mo Br1 140.10(13) . . ?
B2 Mo Br1 142.34(13) . . ?
B4A Mo Br1 142.34(13) . . ?
C1A Mo Br1 142.43(13) . . ?
B5 Mo Br1 142.43(13) . . ?
B5A Mo Br1 143.81(12) . . ?
C1 Mo Br1 143.81(12) . . ?
B5 C1 B6 109.4(4) . . ?
B5 C1 B10 60.9(3) . . ?
B6 C1 B10 60.3(3) . . ?
B5 C1 B2 110.9(4) . . ?
B6 C1 B2 62.0(3) . . ?
B10 C1 B2 111.5(4) . . ?
B5 C1 Mo 70.1(2) . . ?
B6 C1 Mo 124.8(3) . . ?
B10 C1 Mo 126.7(3) . . ?
B2 C1 Mo 67.2(2) . . ?
C1 B2 B7 105.2(4) . . ?
C1 B2 B6 58.6(3) . . ?
B7 B2 B6 59.5(3) . . ?
C1 B2 B3 106.7(3) . . ?
B7 B2 B3 59.7(3) . . ?
B6 B2 B3 107.7(4) . . ?
C1 B2 Br2 121.3(3) . . ?
B7 B2 Br2 113.7(3) . . ?
B6 B2 Br2 107.4(3) . . ?
B3 B2 Br2 130.4(3) . . ?
C1 B2 Mo 70.9(2) . . ?
B7 B2 Mo 122.1(3) . . ?
B6 B2 Mo 125.2(3) . . ?
B3 B2 Mo 66.4(2) . . ?
Br2 B2 Mo 116.5(3) . . ?
B8 B3 B7 59.2(3) . . ?
B8 B3 B2 105.9(4) . . ?
B7 B3 B2 58.9(3) . . ?
B8 B3 B4 59.1(3) . . ?
B7 B3 B4 105.5(4) . . ?
B2 B3 B4 105.2(4) . . ?
B8 B3 Mo 123.5(3) . . ?
B7 B3 Mo 123.6(3) . . ?
B2 B3 Mo 68.8(2) . . ?
B4 B3 Mo 68.2(2) . . ?
B9 B4 B5 59.2(3) . . ?
B9 B4 B8 60.3(3) . . ?
B5 B4 B8 105.7(4) . . ?
B9 B4 B3 108.1(4) . . ?
B5 B4 B3 106.7(4) . . ?
B8 B4 B3 58.9(3) . . ?
B9 B4 Mo 126.2(3) . . ?
B5 B4 Mo 71.0(2) . . ?
B8 B4 Mo 122.0(3) . . ?
B3 B4 Mo 66.8(2) . . ?
C1 B5 B10 61.7(3) . . ?
C1 B5 B9 110.1(4) . . ?
B10 B5 B9 61.2(3) . . ?
C1 B5 B4 110.5(4) . . ?
B10 B5 B4 111.1(4) . . ?
B9 B5 B4 60.3(3) . . ?
C1 B5 Mo 70.6(2) . . ?
B10 B5 Mo 127.9(3) . . ?
B9 B5 Mo 123.3(3) . . ?
B4 B5 Mo 66.7(2) . . ?
B5A C1A B10 61.7(3) . . ?
B5A C1A B9 110.1(4) . . ?
B10 C1A B9 61.2(3) . . ?
B5A C1A B2A 110.5(4) . . ?
B10 C1A B2A 111.1(4) . . ?
B9 C1A B2A 60.3(3) . . ?
B5A C1A Mo 70.6(2) . . ?
B10 C1A Mo 127.9(3) . . ?
B9 C1A Mo 123.3(3) . . ?
B2A C1A Mo 66.7(2) . . ?
B9 B2A C1A 59.2(3) . . ?
B9 B2A B8 60.3(3) . . ?
C1A B2A B8 105.7(4) . . ?
B9 B2A B3A 108.1(4) . . ?
C1A B2A B3A 106.7(4) . . ?
B8 B2A B3A 58.9(3) . . ?
B9 B2A Br2A 102.2(6) . . ?
C1A B2A Br2A 111.5(6) . . ?
B8 B2A Br2A 119.7(6) . . ?
B3A B2A Br2A 139.7(6) . . ?
B9 B2A Mo 126.2(3) . . ?
C1A B2A Mo 71.0(2) . . ?
B8 B2A Mo 122.0(3) . . ?
B3A B2A Mo 66.8(2) . . ?
Br2A B2A Mo 114.3(6) . . ?
B8 B3A B7 59.2(3) . . ?
B8 B3A B4A 105.9(4) . . ?
B7 B3A B4A 58.9(3) . . ?
B8 B3A B2A 59.1(3) . . ?
B7 B3A B2A 105.5(4) . . ?
B4A B3A B2A 105.2(4) . . ?
B8 B3A Mo 123.5(3) . . ?
B7 B3A Mo 123.6(3) . . ?
B4A B3A Mo 68.8(2) . . ?
B2A B3A Mo 68.2(2) . . ?
B5A B4A B7 105.2(4) . . ?
B5A B4A B6 58.6(3) . . ?
B7 B4A B6 59.5(3) . . ?
B5A B4A B3A 106.7(3) . . ?
B7 B4A B3A 59.7(3) . . ?
B6 B4A B3A 107.7(4) . . ?
B5A B4A Mo 70.9(2) . . ?
B7 B4A Mo 122.1(3) . . ?
B6 B4A Mo 125.2(3) . . ?
B3A B4A Mo 66.4(2) . . ?
C1A B5A B6 109.4(4) . . ?
C1A B5A B10 60.9(3) . . ?
B6 B5A B10 60.3(3) . . ?
C1A B5A B4A 110.9(4) . . ?
B6 B5A B4A 62.0(3) . . ?
B10 B5A B4A 111.5(4) . . ?
C1A B5A Mo 70.1(2) . . ?
B6 B5A Mo 124.8(3) . . ?
B10 B5A Mo 126.7(3) . . ?
B4A B5A Mo 67.2(2) . . ?
B5A B6 B10 59.9(3) . . ?
C1 B6 B10 59.9(3) . . ?
B5A B6 B11 107.3(4) . . ?
C1 B6 B11 107.3(4) . . ?
B10 B6 B11 60.8(4) . . ?
B5A B6 B7 106.2(4) . . ?
C1 B6 B7 106.2(4) . . ?
B10 B6 B7 108.6(4) . . ?
B11 B6 B7 60.0(4) . . ?
C1 B6 B2 59.4(3) . . ?
B10 B6 B2 109.0(4) . . ?
B11 B6 B2 108.7(4) . . ?
B7 B6 B2 59.9(3) . . ?
B5A B6 B4A 59.4(3) . . ?
B10 B6 B4A 109.0(4) . . ?
B11 B6 B4A 108.7(4) . . ?
B7 B6 B4A 59.9(3) . . ?
B8 B7 B11 60.5(4) . . ?
B8 B7 B6 107.6(5) . . ?
B11 B7 B6 59.7(4) . . ?
B8 B7 B2 108.1(4) . . ?
B11 B7 B2 109.1(4) . . ?
B6 B7 B2 60.7(3) . . ?
B8 B7 B4A 108.1(4) . . ?
B11 B7 B4A 109.1(4) . . ?
B6 B7 B4A 60.7(3) . . ?
B8 B7 B3 59.7(3) . . ?
B11 B7 B3 109.7(4) . . ?
B6 B7 B3 109.9(4) . . ?
B2 B7 B3 61.4(3) . . ?
B8 B7 B3A 59.7(3) . . ?
B11 B7 B3A 109.7(4) . . ?
B6 B7 B3A 109.9(4) . . ?
B4A B7 B3A 61.4(3) . . ?
B7 B8 B3 61.1(3) . . ?
B7 B8 B3A 61.1(3) . . ?
B7 B8 B9 107.6(4) . . ?
B3 B8 B9 109.8(4) . . ?
B3A B8 B9 109.8(4) . . ?
B7 B8 B2A 109.2(4) . . ?
B3A B8 B2A 62.0(3) . . ?
B9 B8 B2A 59.3(3) . . ?
B7 B8 B4 109.2(4) . . ?
B3 B8 B4 62.0(3) . . ?
B9 B8 B4 59.3(3) . . ?
B7 B8 B11 59.9(4) . . ?
B3 B8 B11 110.4(4) . . ?
B3A B8 B11 110.4(4) . . ?
B9 B8 B11 60.0(4) . . ?
B2A B8 B11 108.5(4) . . ?
B4 B8 B11 108.5(4) . . ?
C1A B9 B2A 60.4(3) . . ?
B5 B9 B4 60.4(3) . . ?
C1A B9 B10 59.1(3) . . ?
B5 B9 B10 59.1(3) . . ?
B2A B9 B10 109.4(4) . . ?
B4 B9 B10 109.4(4) . . ?
C1A B9 B8 106.8(4) . . ?
B5 B9 B8 106.8(4) . . ?
B2A B9 B8 60.4(3) . . ?
B4 B9 B8 60.4(3) . . ?
B10 B9 B8 108.3(5) . . ?
C1A B9 B11 106.7(4) . . ?
B5 B9 B11 106.7(4) . . ?
B2A B9 B11 109.5(5) . . ?
B4 B9 B11 109.5(5) . . ?
B10 B9 B11 60.3(3) . . ?
B8 B9 B11 60.2(4) . . ?
C1A B10 B5A 57.4(3) . . ?
B5 B10 C1 57.4(3) . . ?
C1A B10 B6 106.2(4) . . ?
B5 B10 B6 106.2(4) . . ?
B5A B10 B6 59.8(3) . . ?
C1 B10 B6 59.8(3) . . ?
C1A B10 B9 59.8(3) . . ?
B5 B10 B9 59.8(3) . . ?
B5A B10 B9 105.5(4) . . ?
C1 B10 B9 105.5(4) . . ?
B6 B10 B9 108.0(4) . . ?
C1A B10 B11 107.2(4) . . ?
B5 B10 B11 107.2(4) . . ?
B5A B10 B11 106.8(4) . . ?
C1 B10 B11 106.8(4) . . ?
B6 B10 B11 60.2(4) . . ?
B9 B10 B11 60.3(4) . . ?
B6 B11 B7 60.3(4) . . ?
B6 B11 B10 59.0(3) . . ?
B7 B11 B10 107.4(4) . . ?
B6 B11 B9 106.4(4) . . ?
B7 B11 B9 107.2(4) . . ?
B10 B11 B9 59.4(3) . . ?
B6 B11 B8 107.4(4) . . ?
B7 B11 B8 59.6(4) . . ?
B10 B11 B8 107.3(4) . . ?
B9 B11 B8 59.8(4) . . ?
N10 C10 Mo 172.8(4) . . ?
C10 N10 C11 175.7(5) . . ?
C14A C11 N10 105.9(9) . . ?
N10 C11 C13 107.0(7) . . ?
N10 C11 C14 110.6(7) . . ?
C13 C11 C14 111.7(10) . . ?
C14A C11 C13A 113.8(16) . . ?
N10 C11 C13A 104.9(8) . . ?
N10 C11 C12 107.5(7) . . ?
C13 C11 C12 111.1(11) . . ?
C14 C11 C12 108.8(10) . . ?
C14A C11 C12A 113.1(17) . . ?
N10 C11 C12A 107.1(8) . . ?
C13A C11 C12A 111.4(17) . . ?
N20 C20 Mo 171.6(4) . . ?
C20 N20 C21 171.7(4) . . ?
N20 C21 C24 107.4(4) . . ?
N20 C21 C23 107.8(4) . . ?
C24 C21 C23 111.7(4) . . ?
N20 C21 C22 106.6(4) . . ?
C24 C21 C22 110.9(5) . . ?
C23 C21 C22 112.2(5) . . ?
N30 C30 Mo 170.0(4) . . ?
C30 N30 C31 166.4(5) . . ?
N30 C31 C33 106.7(4) . . ?
N30 C31 C34 109.0(4) . . ?
C33 C31 C34 111.0(5) . . ?
N30 C31 C32 106.2(4) . . ?
C33 C31 C32 112.6(5) . . ?
C34 C31 C32 111.0(4) . . ?
N40 C40 Mo 176.8(4) . . ?
C40 N40 C41 171.8(5) . . ?
N40 C41 C43 108.3(5) . . ?
N40 C41 C44 107.2(5) . . ?
C43 C41 C44 113.7(6) . . ?
N40 C41 C42 106.1(5) . . ?
C43 C41 C42 110.2(6) . . ?
C44 C41 C42 111.1(6) . . ?
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
Mo C40 2.119(5) . ?
Mo C10 2.121(5) . ?
Mo C20 2.131(5) . ?
Mo C30 2.134(5) . ?
Mo B3 2.368(5) . ?
Mo B3A 2.368(5) . ?
Mo B4 2.392(5) . ?
Mo B2A 2.392(5) . ?
Mo B2 2.408(5) . ?
Mo B4A 2.408(5) . ?
Mo C1A 2.462(5) . ?
Mo B5 2.462(5) . ?
Mo B5A 2.469(5) . ?
Mo C1 2.469(5) . ?
Mo Br1 2.6873(7) . ?
C1 B5 1.656(7) . ?
C1 B6 1.731(7) . ?
C1 B10 1.732(8) . ?
C1 B2 1.746(7) . ?
B2 B7 1.777(8) . ?
B2 B6 1.791(8) . ?
B2 B3 1.821(7) . ?
B2 Br2 2.003(5) . ?
B3 B8 1.767(8) . ?
B3 B7 1.791(8) . ?
B3 B4 1.822(7) . ?
B4 B9 1.751(8) . ?
B4 B5 1.753(7) . ?
B4 B8 1.771(8) . ?
B5 B10 1.719(7) . ?
B5 B9 1.731(8) . ?
C1A B5A 1.656(7) . ?
C1A B10 1.719(7) . ?
C1A B9 1.731(8) . ?
C1A B2A 1.753(7) . ?
B2A B9 1.751(8) . ?
B2A B8 1.771(8) . ?
B2A B3A 1.822(7) . ?
B2A Br2A 1.971(10) . ?
B3A B8 1.767(8) . ?
B3A B7 1.791(8) . ?
B3A B4A 1.821(7) . ?
B4A B5A 1.746(7) . ?
B4A B7 1.777(8) . ?
B4A B6 1.791(8) . ?
B5A B6 1.731(7) . ?
B5A B10 1.732(8) . ?
B6 B10 1.739(9) . ?
B6 B11 1.759(9) . ?
B6 B7 1.770(8) . ?
B7 B8 1.758(9) . ?
B7 B11 1.764(9) . ?
B8 B9 1.768(9) . ?
B8 B11 1.774(9) . ?
B9 B10 1.755(8) . ?
B9 B11 1.771(9) . ?
B10 B11 1.770(8) . ?
C10 N10 1.134(5) . ?
N10 C11 1.437(6) . ?
C11 C14A 1.39(2) . ?
C11 C13 1.469(15) . ?
C11 C14 1.497(13) . ?
C11 C13A 1.54(2) . ?
C11 C12 1.541(14) . ?
C11 C12A 1.54(2) . ?
C20 N20 1.144(5) . ?
N20 C21 1.457(5) . ?
C21 C24 1.500(7) . ?
C21 C23 1.508(7) . ?
C21 C22 1.515(7) . ?
C30 N30 1.140(5) . ?
N30 C31 1.458(5) . ?
C31 C33 1.512(7) . ?
C31 C34 1.516(7) . ?
C31 C32 1.518(7) . ?
C40 N40 1.140(5) . ?
N40 C41 1.453(6) . ?
C41 C43 1.490(8) . ?
C41 C44 1.492(8) . ?
C41 C42 1.531(8) . ?
