#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:06:44 +0100 (vie 25 de mar de 2016) $
#$Revision: 179826 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012206.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_7012206
loop_
_publ_author_name
'Du, Shaowu'
'Kautz, Jason A.'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
 Synthesis and reactivity of icosahedral molybdenum-monocarbaborane
 complexes containing one or two intramolecular amino bridgesThe new
 compounds described herein are based upon
 closo-1-carba-2-molybdenadodecaborane fragments, and all bear
 boron-bound exopolyhedral substituents. It should be noted that,
 although they contain chiral centres, species here occur as racemates.
 Substitued boron atoms at positions 3, 7, 11 or 6 could equally be
 labeled 6, 11, 7 and 3, respectively. In each case the former is used,
 in accordance with IUPAC convention.
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              46
_journal_paper_doi               10.1039/b208584b
_journal_year                    2003
_chemical_formula_sum            'C28 H37 B10 Cl2 Cu Mo N O3 P'
_chemical_formula_weight         805.04
_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                 107.015(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.827(2)
_cell_length_b                   15.0408(13)
_cell_length_c                   18.274(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      6
_cell_volume                     3634.1(8)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6588
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        37
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    'H3 & H4 located, the rest calculated'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                2784
_reflns_number_total             4745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208584b.txt
_cod_data_source_block           6
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] 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^)+(0.0250P)^2^+0.0000P] 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        3634.1(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012206
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.41126(5) 0.69487(5) 0.02311(3) 0.0406(2) Uani 1 d . . .
C1 C 0.5683(5) 0.6564(5) 0.0079(4) 0.041(2) Uani 1 d . . .
H1 H 0.6028 0.6112 0.0558 0.049 Uiso 1 calc R . .
B2 B 0.5475(6) 0.7689(6) 0.0189(5) 0.042(2) Uani 1 d . . .
B3 B 0.4444(7) 0.8050(6) -0.0618(4) 0.041(2) Uani 1 d . . .
H3 H 0.395(5) 0.865(4) -0.066(3) 0.050 Uiso 1 d . . .
B4 B 0.4002(7) 0.7068(7) -0.1134(5) 0.045(2) Uani 1 d . . .
H4 H 0.328(5) 0.698(5) -0.145(3) 0.054 Uiso 1 d . . .
B5 B 0.4777(6) 0.6137(6) -0.0644(4) 0.040(2) Uani 1 d . . .
H5 H 0.4484 0.5455 -0.0661 0.048 Uiso 1 calc R . .
B6 B 0.6474(7) 0.7299(6) -0.0148(5) 0.051(3) Uani 1 d . . .
H6 H 0.7274 0.7375 0.0184 0.061 Uiso 1 calc R . .
B7 B 0.5707(7) 0.8228(6) -0.0591(5) 0.051(3) Uani 1 d . . .
H7 H 0.6016 0.8907 -0.0543 0.061 Uiso 1 calc R . .
B8 B 0.4814(7) 0.7825(6) -0.1441(5) 0.045(3) Uani 1 d . . .
H8 H 0.4551 0.8229 -0.1964 0.054 Uiso 1 calc R . .
B9 B 0.4979(6) 0.6674(6) -0.1472(5) 0.043(2) Uani 1 d . . .
H9 H 0.4792 0.6326 -0.2025 0.052 Uiso 1 calc R . .
B10 B 0.6041(7) 0.6348(6) -0.0710(5) 0.045(3) Uani 1 d . . .
H10 H 0.6552 0.5810 -0.0767 0.055 Uiso 1 calc R . .
B11 B 0.6044(7) 0.7390(6) -0.1156(5) 0.055(3) Uani 1 d . . .
H11 H 0.6570 0.7526 -0.1492 0.066 Uiso 1 calc R . .
C2 C 0.3006(7) 0.6056(6) -0.0176(4) 0.053(2) Uani 1 d . . .
O2 O 0.2369(5) 0.5543(4) -0.0377(3) 0.075(2) Uani 1 d . . .
C3 C 0.4344(6) 0.6170(5) 0.1171(4) 0.049(2) Uani 1 d . . .
O3 O 0.4464(5) 0.5720(4) 0.1685(3) 0.0672(18) Uani 1 d . . .
C4 C 0.3028(6) 0.7642(5) 0.0481(4) 0.056(2) Uani 1 d . . .
O4 O 0.2445(5) 0.8037(4) 0.0683(3) 0.090(2) Uani 1 d . . .
N N 0.5346(4) 0.7889(4) 0.0939(3) 0.0431(16) Uani 1 d . . .
C12 C 0.6080(6) 0.7532(5) 0.1653(4) 0.050(2) Uani 1 d . . .
H12A H 0.6272 0.6932 0.1561 0.060 Uiso 1 calc R . .
H12B H 0.5757 0.7508 0.2058 0.060 Uiso 1 calc R . .
C13 C 0.7017(6) 0.8104(6) 0.1909(4) 0.067(3) Uani 1 d . . .
H13A H 0.7364 0.8099 0.1518 0.081 Uiso 1 calc R . .
H13B H 0.7472 0.7858 0.2374 0.081 Uiso 1 calc R . .
C14 C 0.6757(7) 0.9063(6) 0.2057(5) 0.077(3) Uani 1 d . . .
H14A H 0.6512 0.9085 0.2503 0.093 Uiso 1 calc R . .
H14B H 0.7358 0.9431 0.2157 0.093 Uiso 1 calc R . .
C15 C 0.5946(7) 0.9417(5) 0.1359(5) 0.069(3) Uani 1 d . . .
H15A H 0.5715 0.9992 0.1480 0.083 Uiso 1 calc R . .
H15B H 0.6237 0.9498 0.0941 0.083 Uiso 1 calc R . .
C16 C 0.5063(6) 0.8800(5) 0.1110(4) 0.057(2) Uani 1 d . . .
H16A H 0.4733 0.8768 0.1510 0.068 Uiso 1 calc R . .
H16B H 0.4581 0.9042 0.0656 0.068 Uiso 1 calc R . .
Cu Cu 0.28021(7) 0.78971(7) -0.09472(5) 0.0574(3) Uani 1 d . . .
P P 0.12881(16) 0.84000(14) -0.15089(11) 0.0455(6) Uani 1 d . . .
C21 C 0.1015(6) 0.9493(5) -0.1220(4) 0.043(2) Uani 1 d . . .
C22 C 0.1579(8) 0.9831(6) -0.0548(5) 0.089(3) Uani 1 d . . .
H22A H 0.2104 0.9488 -0.0244 0.107 Uiso 1 calc R . .
C23 C 0.1414(9) 1.0655(8) -0.0292(6) 0.117(4) Uani 1 d . . .
H23A H 0.1817 1.0861 0.0178 0.141 Uiso 1 calc R . .
C24 C 0.0659(8) 1.1168(6) -0.0728(6) 0.082(3) Uani 1 d . . .
H24A H 0.0528 1.1722 -0.0552 0.098 Uiso 1 calc R . .
C25 C 0.0104(9) 1.0875(7) -0.1411(6) 0.105(4) Uani 1 d . . .
H25A H -0.0402 1.1233 -0.1719 0.126 Uiso 1 calc R . .
C26 C 0.0279(9) 1.0047(7) -0.1658(6) 0.104(4) Uani 1 d . . .
H26A H -0.0111 0.9853 -0.2136 0.125 Uiso 1 calc R . .
C31 C 0.0329(5) 0.7668(5) -0.1375(4) 0.043(2) Uani 1 d . . .
C32 C -0.0450(6) 0.7927(6) -0.1101(4) 0.058(2) Uani 1 d . . .
H32A H -0.0519 0.8523 -0.0992 0.070 Uiso 1 calc R . .
C33 C -0.1134(7) 0.7317(8) -0.0986(5) 0.075(3) Uani 1 d . . .
H33A H -0.1641 0.7509 -0.0783 0.091 Uiso 1 calc R . .
C34 C -0.1087(7) 0.6450(7) -0.1159(5) 0.074(3) Uani 1 d . . .
H34A H -0.1570 0.6050 -0.1097 0.088 Uiso 1 calc R . .
C35 C -0.0301(8) 0.6172(6) -0.1430(5) 0.079(3) Uani 1 d . . .
H35A H -0.0246 0.5576 -0.1547 0.095 Uiso 1 calc R . .
C36 C 0.0394(7) 0.6771(6) -0.1525(5) 0.071(3) Uani 1 d . . .
H36A H 0.0927 0.6572 -0.1695 0.085 Uiso 1 calc R . .
C41 C 0.1015(6) 0.8505(5) -0.2551(4) 0.045(2) Uani 1 d . . .
C42 C 0.0051(7) 0.8414(5) -0.3038(5) 0.062(3) Uani 1 d . . .
H42A H -0.0483 0.8259 -0.2851 0.074 Uiso 1 calc R . .
C43 C -0.0105(7) 0.8557(5) -0.3806(5) 0.072(3) Uani 1 d . . .
H43A H -0.0756 0.8504 -0.4139 0.087 Uiso 1 calc R . .
C44 C 0.0671(9) 0.8775(6) -0.4094(5) 0.081(3) Uani 1 d . . .
H44A H 0.0548 0.8863 -0.4617 0.097 Uiso 1 calc R . .
C45 C 0.1606(9) 0.8861(6) -0.3622(6) 0.079(3) Uani 1 d . . .
H45A H 0.2133 0.9020 -0.3815 0.095 Uiso 1 calc R . .
C46 C 0.1796(6) 0.8712(5) -0.2839(5) 0.060(2) Uani 1 d . . .
H46A H 0.2452 0.8752 -0.2514 0.072 Uiso 1 calc R . .
C100 C 0.2752(19) 0.5314(10) -0.2656(12) 0.183(10) Uani 0.50 d PD A 1
H10A H 0.2185 0.5704 -0.2885 0.220 Uiso 0.50 calc PR A 1
H10B H 0.3329 0.5677 -0.2396 0.220 Uiso 0.50 calc PR A 1
Cl1 Cl 0.2441(18) 0.4580(12) -0.1989(12) 0.106(6) Uani 0.50 d PD A 1
Cl2 Cl 0.3022(15) 0.4707(12) -0.3330(8) 0.189(9) Uani 0.50 d PD A 1
C101 C 0.2752(19) 0.5314(10) -0.2656(12) 0.183(10) Uani 0.25 d PD B 2
H10C H 0.2250 0.5679 -0.3011 0.220 Uiso 0.25 calc PR B 2
H10D H 0.3281 0.5685 -0.2334 0.220 Uiso 0.25 calc PR B 2
Cl1A Cl 0.222(4) 0.459(4) -0.212(2) 0.22(3) Uani 0.25 d PD B 2
Cl2A Cl 0.3217(19) 0.449(2) -0.3107(15) 0.126(10) Uani 0.25 d PD B 2
C102 C 0.309(4) 0.468(4) -0.258(2) 0.183(10) Uani 0.25 d PD C 3
H10E H 0.3784 0.4804 -0.2291 0.220 Uiso 0.25 calc PR C 3
H10F H 0.3019 0.4064 -0.2734 0.220 Uiso 0.25 calc PR C 3
Cl1B Cl 0.223(3) 0.499(2) -0.2065(17) 0.091(9) Uani 0.25 d PD C 3
Cl2B Cl 0.2666(12) 0.5389(11) -0.3348(9) 0.100(5) Uani 0.25 d PD C 3
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
C4 Mo C2 83.8(3) . . y
C4 Mo C3 92.9(3) . . y
C2 Mo C3 80.9(3) . . y
C4 Mo B2 116.9(3) . . y
C2 Mo B2 152.8(3) . . y
C3 Mo B2 113.4(3) . . y
C4 Mo N 91.9(3) . . y
C2 Mo N 168.2(2) . . y
C3 Mo N 88.4(3) . . y
B2 Mo N 37.8(2) . . y
C4 Mo C1 161.0(3) . . y
C2 Mo C1 115.1(3) . . y
C3 Mo C1 92.1(3) . . y
B2 Mo C1 44.8(3) . . ?
N Mo C1 70.0(2) . . y
C4 Mo B5 152.0(3) . . y
C2 Mo B5 79.2(3) . . y
C3 Mo B5 106.0(3) . . y
B2 Mo B5 74.7(3) . . ?
N Mo B5 108.8(3) . . y
C1 Mo B5 41.0(2) . . ?
C4 Mo B3 94.9(3) . . y
C2 Mo B3 119.4(3) . . y
C3 Mo B3 159.0(3) . . y
B2 Mo B3 45.9(3) . . ?
N Mo B3 71.9(2) . . y
C1 Mo B3 74.7(3) . . ?
B5 Mo B3 74.8(3) . . ?
C4 Mo B4 111.6(3) . . y
C2 Mo B4 81.9(3) . . y
C3 Mo B4 148.1(3) . . y
B2 Mo B4 74.3(3) . . ?
N Mo B4 110.0(2) . . y
C1 Mo B4 71.5(3) . . ?
B5 Mo B4 44.2(3) . . ?
B3 Mo B4 42.5(3) . . ?
C4 Mo Cu 62.8(2) . . y
C2 Mo Cu 78.6(2) . . y
C3 Mo Cu 149.5(2) . . y
B2 Mo Cu 94.8(2) . . y
N Mo Cu 109.22(15) . . y
C1 Mo Cu 116.98(17) . . y
B5 Mo Cu 92.0(2) . . y
B3 Mo Cu 49.3(2) . . y
B4 Mo Cu 48.8(2) . . y
B3 H3 Cu 88(4) . . y
B4 H4 Cu 93(4) . . y
B5 C1 B10 65.6(5) . . ?
B5 C1 B6 116.6(6) . . ?
B10 C1 B6 62.8(5) . . ?
B5 C1 B2 110.9(6) . . ?
B10 C1 B2 112.7(5) . . ?
B6 C1 B2 62.2(4) . . ?
B5 C1 Mo 71.4(4) . . ?
B10 C1 Mo 131.5(5) . . ?
B6 C1 Mo 123.9(5) . . ?
B2 C1 Mo 63.6(4) . . ?
N B2 C1 112.2(6) . . y
N B2 B7 140.3(7) . . y
C1 B2 B7 106.3(5) . . ?
N B2 B6 135.7(7) . . y
C1 B2 B6 57.6(4) . . ?
B7 B2 B6 61.4(5) . . ?
N B2 B3 114.8(6) . . y
C1 B2 B3 108.4(6) . . ?
B7 B2 B3 59.1(5) . . ?
B6 B2 B3 109.0(5) . . ?
N B2 Mo 74.5(4) . . y
C1 B2 Mo 71.6(4) . . ?
B7 B2 Mo 128.6(6) . . ?
B6 B2 Mo 127.2(6) . . ?
B3 B2 Mo 72.7(4) . . ?
H3 B3 B7 117(3) . . ?
H3 B3 B8 115(3) . . ?
B7 B3 B8 61.0(5) . . ?
H3 B3 B4 122(3) . . ?
B7 B3 B4 109.2(6) . . ?
B8 B3 B4 61.5(5) . . ?
H3 B3 B2 128(3) . . ?
B7 B3 B2 58.8(5) . . ?
B8 B3 B2 106.4(6) . . ?
B4 B3 B2 104.6(7) . . ?
H3 B3 Cu 60(3) . . ?
B7 B3 Cu 166.0(5) . . ?
B8 B3 Cu 106.5(5) . . ?
B4 B3 Cu 66.1(4) . . ?
B2 B3 Cu 134.5(5) . . ?
H3 B3 Mo 112(3) . . ?
B7 B3 Mo 117.6(5) . . ?
B8 B3 Mo 125.3(6) . . ?
B4 B3 Mo 70.5(4) . . ?
B2 B3 Mo 61.3(4) . . ?
Cu B3 Mo 74.1(3) . . y
H4 B4 B9 119(3) . . ?
H4 B4 B3 123(4) . . ?
B9 B4 B3 106.9(6) . . ?
H4 B4 B8 121(4) . . ?
B9 B4 B8 59.1(5) . . ?
B3 B4 B8 59.1(5) . . ?
H4 B4 B5 121(4) . . ?
B9 B4 B5 60.7(5) . . ?
B3 B4 B5 108.5(6) . . ?
B8 B4 B5 107.9(6) . . ?
H4 B4 Cu 60(4) . . ?
B9 B4 Cu 162.3(6) . . ?
B3 B4 Cu 66.3(4) . . ?
B8 B4 Cu 105.0(6) . . ?
B5 B4 Cu 136.5(5) . . ?
H4 B4 Mo 109(3) . . ?
B9 B4 Mo 120.6(5) . . ?
B3 B4 Mo 67.0(4) . . ?
B8 B4 Mo 120.2(5) . . ?
B5 B4 Mo 66.1(3) . . ?
Cu B4 Mo 73.0(2) . . y
C1 B5 B9 103.2(6) . . ?
C1 B5 B10 57.9(4) . . ?
B9 B5 B10 58.6(4) . . ?
C1 B5 B4 106.9(6) . . ?
B9 B5 B4 57.4(4) . . ?
B10 B5 B4 105.8(6) . . ?
C1 B5 Mo 67.6(3) . . ?
B9 B5 Mo 120.9(5) . . ?
B10 B5 Mo 121.3(5) . . ?
B4 B5 Mo 69.7(3) . . ?
C1 B6 B10 58.5(4) . . ?
C1 B6 B11 105.2(6) . . ?
B10 B6 B11 60.1(5) . . ?
C1 B6 B2 60.2(4) . . ?
B10 B6 B2 107.8(6) . . ?
B11 B6 B2 106.1(6) . . ?
C1 B6 B7 106.3(6) . . ?
B10 B6 B7 108.3(6) . . ?
B11 B6 B7 59.7(5) . . ?
B2 B6 B7 58.7(4) . . ?
B2 B7 B3 62.1(5) . . ?
B2 B7 B11 106.6(6) . . ?
B3 B7 B11 107.7(7) . . ?
B2 B7 B8 107.8(6) . . ?
B3 B7 B8 59.6(5) . . ?
B11 B7 B8 59.0(5) . . ?
B2 B7 B6 59.8(5) . . ?
B3 B7 B6 110.2(6) . . ?
B11 B7 B6 59.3(5) . . ?
B8 B7 B6 107.1(6) . . ?
B9 B8 B11 61.0(5) . . ?
B9 B8 B3 107.0(6) . . ?
B11 B8 B3 108.5(6) . . ?
B9 B8 B7 107.5(6) . . ?
B11 B8 B7 60.3(5) . . ?
B3 B8 B7 59.4(5) . . ?
B9 B8 B4 58.9(5) . . ?
B11 B8 B4 108.1(6) . . ?
B3 B8 B4 59.4(5) . . ?
B7 B8 B4 106.3(5) . . ?
B4 B9 B8 62.0(5) . . ?
B4 B9 B10 111.4(6) . . ?
B8 B9 B10 109.5(6) . . ?
B4 B9 B11 109.4(6) . . ?
B8 B9 B11 59.6(5) . . ?
B10 B9 B11 59.7(5) . . ?
B4 B9 B5 62.0(5) . . ?
B8 B9 B5 111.2(6) . . ?
B10 B9 B5 60.9(4) . . ?
B11 B9 B5 108.3(6) . . ?
C1 B10 B6 58.7(4) . . ?
C1 B10 B11 105.3(6) . . ?
B6 B10 B11 60.1(5) . . ?
C1 B10 B9 103.7(6) . . ?
B6 B10 B9 107.2(6) . . ?
B11 B10 B9 60.4(5) . . ?
C1 B10 B5 56.5(4) . . ?
B6 B10 B5 105.9(6) . . ?
B11 B10 B5 108.6(6) . . ?
B9 B10 B5 60.5(4) . . ?
B8 B11 B10 109.6(6) . . ?
B8 B11 B6 109.9(6) . . ?
B10 B11 B6 59.8(5) . . ?
B8 B11 B7 60.7(5) . . ?
B10 B11 B7 109.0(5) . . ?
B6 B11 B7 61.0(5) . . ?
B8 B11 B9 59.4(5) . . ?
B10 B11 B9 60.0(5) . . ?
B6 B11 B9 106.6(6) . . ?
B7 B11 B9 106.6(6) . . ?
O2 C2 Mo 177.0(7) . . y
O3 C3 Mo 178.5(7) . . y
O4 C4 Mo 174.8(7) . . y
B2 N C16 119.9(6) . . ?
B2 N C12 120.3(6) . . ?
C16 N C12 107.5(5) . . ?
B2 N Mo 67.7(4) . . y
C16 N Mo 119.3(5) . . ?
C12 N Mo 118.1(4) . . ?
N C12 C13 111.5(6) . . ?
C12 C13 C14 111.5(7) . . ?
C15 C14 C13 109.5(7) . . ?
C16 C15 C14 111.9(7) . . ?
N C16 C15 113.3(7) . . ?
H4 Cu H3 101(3) . . y
H4 Cu P 116.6(19) . . y
H3 Cu P 122.3(18) . . y
H4 Cu B4 27.6(18) . . ?
H3 Cu B4 76.7(18) . . ?
P Cu B4 142.6(2) . . ?
H4 Cu B3 74.3(19) . . ?
H3 Cu B3 30.8(18) . . ?
P Cu B3 150.6(3) . . ?
B4 Cu B3 47.7(3) . . ?
H4 Cu Mo 76.2(18) . . y
H3 Cu Mo 77.8(18) . . y
P Cu Mo 149.83(6) . . ?
B4 Cu Mo 58.2(2) . . ?
B3 Cu Mo 56.6(2) . . ?
C31 P C21 107.1(3) . . ?
C31 P C41 105.0(3) . . ?
C21 P C41 103.2(3) . . ?
C31 P Cu 111.7(3) . . ?
C21 P Cu 115.7(3) . . ?
C41 P Cu 113.3(3) . . ?
C22 C21 C26 115.7(8) . . ?
C22 C21 P 119.8(7) . . ?
C26 C21 P 124.5(7) . . ?
C21 C22 C23 122.9(10) . . ?
C24 C23 C22 119.5(10) . . ?
C25 C24 C23 119.7(10) . . ?
C24 C25 C26 119.9(10) . . ?
C25 C26 C21 122.1(9) . . ?
C32 C31 C36 116.9(8) . . ?
C32 C31 P 124.5(7) . . ?
C36 C31 P 118.5(6) . . ?
C31 C32 C33 121.0(9) . . ?
C34 C33 C32 121.8(9) . . ?
C33 C34 C35 118.2(9) . . ?
C36 C35 C34 120.1(9) . . ?
C35 C36 C31 121.9(8) . . ?
C46 C41 C42 119.8(7) . . ?
C46 C41 P 118.2(6) . . ?
C42 C41 P 121.9(6) . . ?
C43 C42 C41 118.6(8) . . ?
C44 C43 C42 121.6(9) . . ?
C45 C44 C43 119.8(9) . . ?
C44 C45 C46 120.2(9) . . ?
C41 C46 C45 119.9(8) . . ?
Cl2 C100 Cl1 108.6(14) . . ?
Cl2B C102 Cl1B 98.9(18) . . ?
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 C4 1.987(9) . y
Mo C2 2.007(9) . y
Mo C3 2.026(8) . y
Mo B2 2.209(8) . y
Mo N 2.300(6) . y
Mo C1 2.341(7) . y
Mo B5 2.399(8) . y
Mo B3 2.403(8) . y
Mo B4 2.460(8) . y
Mo Cu 2.7697(12) . y
C1 B5 1.661(10) . ?
C1 B10 1.688(9) . ?
C1 B6 1.690(11) . ?
C1 B2 1.738(11) . ?
B2 N 1.464(9) . y
B2 B7 1.750(11) . ?
B2 B6 1.771(11) . ?
B2 B3 1.808(11) . ?
B3 H3 1.12(6) . y
B3 B7 1.755(12) . ?
B3 B8 1.758(10) . ?
B3 B4 1.763(13) . ?
B3 Cu 2.183(9) . y
B4 H4 1.01(6) . y
B4 B9 1.746(11) . ?
B4 B8 1.801(11) . ?
B4 B5 1.830(13) . ?
B4 Cu 2.181(9) . y
B5 B9 1.807(11) . ?
B5 B10 1.814(11) . ?
B6 B10 1.760(12) . ?
B6 B11 1.767(11) . ?
B6 B7 1.798(12) . ?
B7 B11 1.776(11) . ?
B7 B8 1.783(12) . ?
B8 B9 1.749(12) . ?
B8 B11 1.754(12) . ?
B9 B10 1.771(12) . ?
B9 B11 1.778(12) . ?
B10 B11 1.766(12) . ?
C2 O2 1.148(9) . ?
C3 O3 1.129(8) . ?
C4 O4 1.146(8) . ?
N C16 1.482(8) . ?
N C12 1.499(8) . ?
C12 C13 1.511(10) . ?
C13 C14 1.529(11) . ?
C14 C15 1.527(11) . ?
C15 C16 1.493(10) . ?
Cu H4 1.88(6) . y
Cu H3 1.90(6) . y
Cu P 2.180(2) . y
P C31 1.795(7) . ?
P C21 1.800(8) . ?
P C41 1.836(7) . ?
C21 C22 1.348(10) . ?
C21 C26 1.375(11) . ?
C22 C23 1.367(11) . ?
C23 C24 1.355(12) . ?
C24 C25 1.334(12) . ?
C25 C26 1.371(11) . ?
C31 C32 1.370(9) . ?
C31 C36 1.384(10) . ?
C32 C33 1.376(11) . ?
C33 C34 1.348(11) . ?
C34 C35 1.385(11) . ?
C35 C36 1.365(11) . ?
C41 C46 1.368(9) . ?
C41 C42 1.376(10) . ?
C42 C43 1.374(10) . ?
C43 C44 1.365(11) . ?
C44 C45 1.335(12) . ?
C45 C46 1.395(10) . ?
C100 Cl2 1.661(14) . ?
C100 Cl1 1.788(17) . ?
C102 Cl2B 1.72(2) . ?
C102 Cl1B 1.78(2) . ?
