#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009818.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_7009818
loop_
_publ_author_name
'Ellis, Dianne D.'
'Franken, Andreas'
'Jelliss, Paul A.'
'Kautz, Jason A.'
'Stone, F. Gordon A.'
'Yu, Pui-Yin'
_publ_section_title
;
 Contemporary bimetallic molecules: an unusual class of exo-closo
 metallacarbaboranes having no metal--metal bonds
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2509
_journal_paper_doi               10.1039/b003766o
_journal_year                    2000
_chemical_formula_moiety         'C40 H41 B10 Cu Mo O3 P2'
_chemical_formula_sum            'C40 H41 B10 Cu Mo O3 P2'
_chemical_formula_weight         899.25
_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-97
_cell_angle_alpha                92.074(9)
_cell_angle_beta                 104.602(10)
_cell_angle_gamma                106.685(7)
_cell_formula_units_Z            2
_cell_length_a                   11.7020(12)
_cell_length_b                   12.1224(8)
_cell_length_c                   16.203(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      4.32
_cell_volume                     2115.9(4)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 1990)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Enraf-Nonius
_diffrn_measurement_method       'ω scans'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0771
_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       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7835
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.88520
_exptl_absorpt_correction_T_min  0.84252
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXTL-PC, (Bruker, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0508
_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)+(0.0358P)²+0.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                4903
_reflns_number_total             7435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003766o.txt
_cod_data_source_block           8
_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.

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

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

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^)+(0.0358P)^2^+0.2500P] 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^)+(0.0358P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009818
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.66211(4) 0.80275(3) 0.25527(3) 0.03565(12) Uani 1 d . . .
C3 C 0.6734(4) 0.7543(4) 0.1410(3) 0.0472(12) Uani 1 d . . .
O3 O 0.6811(4) 0.7371(3) 0.0732(2) 0.0746(12) Uani 1 d . . .
C4 C 0.4933(5) 0.7805(4) 0.1781(3) 0.0545(14) Uani 1 d . . .
O4 O 0.3965(3) 0.7678(3) 0.1334(3) 0.0803(13) Uani 1 d . . .
C5 C 0.5486(4) 0.6801(4) 0.3024(3) 0.0491(13) Uani 1 d . . .
O5 O 0.4793(4) 0.6154(3) 0.3295(3) 0.0762(12) Uani 1 d . . .
P2 P 0.78466(11) 0.65744(10) 0.28747(8) 0.0364(3) Uani 1 d . . .
C41 C 0.7932(4) 0.5987(4) 0.3904(3) 0.0368(11) Uani 1 d . . .
C42 C 0.8225(5) 0.4975(4) 0.4047(3) 0.0570(14) Uani 1 d . . .
H42 H 0.8368 0.4569 0.3606 0.068 Uiso 1 calc R . .
C43 C 0.8311(5) 0.4553(5) 0.4831(3) 0.0657(16) Uani 1 d . . .
H43 H 0.8501 0.3863 0.4911 0.079 Uiso 1 calc R . .
C44 C 0.8117(5) 0.5142(5) 0.5489(3) 0.0619(15) Uani 1 d . . .
H44 H 0.8185 0.4864 0.6022 0.074 Uiso 1 calc R . .
C45 C 0.7822(6) 0.6146(5) 0.5356(3) 0.0680(16) Uani 1 d . . .
H45 H 0.7683 0.6551 0.5801 0.082 Uiso 1 calc R . .
C46 C 0.7728(5) 0.6562(4) 0.4576(3) 0.0559(14) Uani 1 d . . .
H46 H 0.7522 0.7245 0.4498 0.067 Uiso 1 calc R . .
C51 C 0.7259(5) 0.5271(4) 0.2092(3) 0.0438(12) Uani 1 d . . .
C52 C 0.8050(5) 0.4676(4) 0.1919(3) 0.0589(15) Uani 1 d . . .
H52 H 0.8890 0.4940 0.2211 0.071 Uiso 1 calc R . .
C53 C 0.7604(6) 0.3702(4) 0.1322(4) 0.0682(17) Uani 1 d . . .
H53 H 0.8139 0.3316 0.1207 0.082 Uiso 1 calc R . .
C54 C 0.6358(7) 0.3311(5) 0.0900(4) 0.0744(18) Uani 1 d . . .
H54 H 0.6051 0.2657 0.0497 0.089 Uiso 1 calc R . .
C55 C 0.5567(6) 0.3871(5) 0.1068(4) 0.0765(18) Uani 1 d . . .
H55 H 0.4726 0.3591 0.0784 0.092 Uiso 1 calc R . .
C56 C 0.6013(5) 0.4853(4) 0.1657(3) 0.0587(14) Uani 1 d . . .
H56 H 0.5470 0.5235 0.1762 0.070 Uiso 1 calc R . .
C61 C 0.9475(4) 0.7126(3) 0.2874(3) 0.0370(11) Uani 1 d . . .
C62 C 1.0429(4) 0.7388(4) 0.3621(3) 0.0471(12) Uani 1 d . . .
H62 H 1.0250 0.7277 0.4145 0.057 Uiso 1 calc R . .
C63 C 1.1657(5) 0.7818(4) 0.3599(4) 0.0643(16) Uani 1 d . . .
H63 H 1.2293 0.8000 0.4107 0.077 Uiso 1 calc R . .
C64 C 1.1928(5) 0.7973(4) 0.2829(5) 0.0711(18) Uani 1 d . . .
H64 H 1.2751 0.8257 0.2817 0.085 Uiso 1 calc R . .
C65 C 1.0996(5) 0.7712(4) 0.2076(4) 0.0609(15) Uani 1 d . . .
H65 H 1.1183 0.7809 0.1553 0.073 Uiso 1 calc R . .
C66 C 0.9779(5) 0.7304(4) 0.2103(3) 0.0542(14) Uani 1 d . . .
H66 H 0.9147 0.7146 0.1594 0.065 Uiso 1 calc R . .
C1 C 0.7096(4) 0.9302(4) 0.3846(3) 0.0399(11) Uani 1 d . . .
H1 H 0.6701 0.8736 0.4285 0.048 Uiso 1 calc R . .
B2 B 0.8400(5) 0.9197(4) 0.3636(3) 0.0369(12) Uani 1 d . . .
H2 H 0.8898 0.8594 0.3911 0.044 Uiso 1 calc R . .
B3 B 0.8339(5) 0.9641(4) 0.2575(4) 0.0377(13) Uani 1 d . . .
H3 H 0.891(4) 0.943(3) 0.214(2) 0.045 Uiso 1 d . . .
B4 B 0.6904(5) 0.9940(4) 0.2177(4) 0.0449(14) Uani 1 d . . .
H4 H 0.6431 0.9861 0.1489 0.054 Uiso 1 calc R . .
B5 B 0.6120(5) 0.9659(5) 0.3023(4) 0.0449(14) Uani 1 d . . .
H5 H 0.5104 0.9362 0.2896 0.054 Uiso 1 calc R . .
B6 B 0.8439(5) 1.0378(5) 0.4322(4) 0.0467(14) Uani 1 d . . .
H6 H 0.8933 1.0511 0.5009 0.056 Uiso 1 calc R . .
B7 B 0.9216(5) 1.0625(4) 0.3522(4) 0.0407(13) Uani 1 d . . .
H7 H 1.019(4) 1.091(3) 0.370(3) 0.049 Uiso 1 d . . .
B8 B 0.8296(5) 1.1107(5) 0.2653(4) 0.0482(15) Uani 1 d . . .
H8 H 0.875(4) 1.168(4) 0.224(3) 0.058 Uiso 1 d . . .
B9 B 0.6923(5) 1.1110(5) 0.2900(4) 0.0519(16) Uani 1 d . . .
H9 H 0.6423 1.1727 0.2660 0.062 Uiso 1 calc R . .
B10 B 0.7022(5) 1.0673(5) 0.3933(4) 0.0515(16) Uani 1 d . . .
H10 H 0.6587 1.1006 0.4373 0.062 Uiso 1 calc R . .
B11 B 0.8362(5) 1.1555(5) 0.3713(4) 0.0490(15) Uani 1 d . . .
H11 H 0.8810 1.2462 0.4001 0.059 Uiso 1 calc R . .
Cu Cu 1.00859(6) 1.07792(6) 0.24273(5) 0.0627(2) Uani 1 d . . .
P1 P 1.17731(12) 1.16058(11) 0.20751(9) 0.0472(3) Uani 1 d . . .
C11 C 1.2206(5) 1.0746(4) 0.1330(3) 0.0471(12) Uani 1 d . . .
C12 C 1.1276(5) 0.9905(5) 0.0745(4) 0.0658(16) Uani 1 d . . .
H12 H 1.0457 0.9765 0.0757 0.079 Uiso 1 calc R . .
C13 C 1.1550(7) 0.9268(5) 0.0144(4) 0.0793(19) Uani 1 d . . .
H13 H 1.0918 0.8702 -0.0250 0.095 Uiso 1 calc R . .
C14 C 1.2754(7) 0.9469(6) 0.0128(4) 0.0798(19) Uani 1 d . . .
H14 H 1.2937 0.9059 -0.0292 0.096 Uiso 1 calc R . .
C15 C 1.3695(6) 1.0276(6) 0.0729(5) 0.0805(19) Uani 1 d . . .
H15 H 1.4516 1.0388 0.0732 0.097 Uiso 1 calc R . .
C16 C 1.3417(5) 1.0920(5) 0.1330(4) 0.0669(16) Uani 1 d . . .
H16 H 1.4052 1.1472 0.1734 0.080 Uiso 1 calc R . .
C21 C 1.1719(4) 1.2927(4) 0.1591(3) 0.0471(12) Uani 1 d . . .
C22 C 1.1345(5) 1.3726(5) 0.1998(4) 0.0746(18) Uani 1 d . . .
H22 H 1.1105 1.3570 0.2498 0.089 Uiso 1 calc R . .
C23 C 1.1326(6) 1.4759(5) 0.1665(5) 0.091(2) Uani 1 d . . .
H23 H 1.1101 1.5305 0.1953 0.109 Uiso 1 calc R . .
C24 C 1.1636(6) 1.4981(6) 0.0918(5) 0.087(2) Uani 1 d . . .
H24 H 1.1614 1.5672 0.0693 0.105 Uiso 1 calc R . .
C25 C 1.1980(7) 1.4184(6) 0.0503(4) 0.092(2) Uani 1 d . . .
H25 H 1.2176 1.4326 -0.0013 0.110 Uiso 1 calc R . .
C26 C 1.2037(5) 1.3165(5) 0.0845(4) 0.0704(17) Uani 1 d . . .
H26 H 1.2294 1.2637 0.0564 0.084 Uiso 1 calc R . .
C31 C 1.3107(4) 1.2054(4) 0.3012(3) 0.0442(12) Uani 1 d . . .
C32 C 1.3982(5) 1.3129(4) 0.3168(4) 0.0649(16) Uani 1 d . . .
H32 H 1.3921 1.3662 0.2773 0.078 Uiso 1 calc R . .
C33 C 1.4956(5) 1.3422(5) 0.3912(4) 0.083(2) Uani 1 d . . .
H33 H 1.5535 1.4156 0.4020 0.099 Uiso 1 calc R . .
C34 C 1.5070(6) 1.2638(6) 0.4485(4) 0.0775(18) Uani 1 d . . .
H34 H 1.5725 1.2838 0.4983 0.093 Uiso 1 calc R . .
C35 C 1.4224(6) 1.1563(6) 0.4327(4) 0.0684(16) Uani 1 d . . .
H35 H 1.4314 1.1023 0.4711 0.082 Uiso 1 calc R . .
C36 C 1.3234(5) 1.1271(4) 0.3602(4) 0.0586(14) Uani 1 d . . .
H36 H 1.2648 1.0542 0.3508 0.070 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 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'
P P 0.1023 0.0942 '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
C3 Mo C4 75.7(2) . . y
C3 Mo C5 114.1(2) . . y
C4 Mo C5 75.1(2) . . y
C3 Mo B3 85.26(19) . . ?
C4 Mo B3 122.69(19) . . ?
C5 Mo B3 157.6(2) . . ?
C3 Mo B4 88.8(2) . . ?
C4 Mo B4 81.19(19) . . ?
C5 Mo B4 140.99(19) . . ?
B3 Mo B4 44.34(18) . . ?
C3 Mo B5 129.5(2) . . ?
C4 Mo B5 77.3(2) . . ?
C5 Mo B5 98.76(19) . . ?
B3 Mo B5 74.79(18) . . ?
B4 Mo B5 45.24(19) . . ?
C3 Mo B2 121.59(19) . . ?
C4 Mo B2 149.85(19) . . ?
C5 Mo B2 112.89(19) . . ?
B3 Mo B2 44.80(18) . . ?
B4 Mo B2 75.20(19) . . ?
B5 Mo B2 72.83(18) . . ?
C3 Mo C1 156.52(18) . . ?
C4 Mo C1 113.50(18) . . ?
C5 Mo C1 89.36(18) . . ?
B3 Mo C1 71.55(17) . . ?
B4 Mo C1 72.18(18) . . ?
B5 Mo C1 41.27(17) . . ?
B2 Mo C1 41.11(15) . . ?
C3 Mo P2 77.29(14) . . y
C4 Mo P2 129.72(15) . . y
C5 Mo P2 78.45(14) . . y
B3 Mo P2 96.11(13) . . ?
B4 Mo P2 139.48(13) . . ?
B5 Mo P2 149.33(14) . . ?
B2 Mo P2 80.14(12) . . ?
C1 Mo P2 108.09(11) . . ?
O3 C3 Mo 173.3(4) . . y
O4 C4 Mo 179.7(5) . . y
O5 C5 Mo 175.2(4) . . y
C41 P2 C61 103.1(2) . . ?
C41 P2 C51 103.3(2) . . ?
C61 P2 C51 102.5(2) . . ?
C41 P2 Mo 116.83(15) . . ?
C61 P2 Mo 114.98(14) . . ?
C51 P2 Mo 114.31(16) . . ?
C42 C41 C46 117.5(4) . . ?
C42 C41 P2 121.9(4) . . ?
C46 C41 P2 120.7(3) . . ?
C43 C42 C41 121.4(5) . . ?
C44 C43 C42 120.2(5) . . ?
C43 C44 C45 119.1(5) . . ?
C46 C45 C44 120.7(5) . . ?
C45 C46 C41 121.1(5) . . ?
C56 C51 C52 118.3(4) . . ?
C56 C51 P2 120.4(4) . . ?
C52 C51 P2 121.3(4) . . ?
C53 C52 C51 121.0(5) . . ?
C54 C53 C52 119.1(6) . . ?
C55 C54 C53 120.8(5) . . ?
C54 C55 C56 120.3(6) . . ?
C55 C56 C51 120.5(5) . . ?
C62 C61 C66 118.0(4) . . ?
C62 C61 P2 122.1(4) . . ?
C66 C61 P2 119.9(4) . . ?
C61 C62 C63 120.7(5) . . ?
C64 C63 C62 120.0(5) . . ?
C63 C64 C65 120.5(5) . . ?
C64 C65 C66 119.2(5) . . ?
C65 C66 C61 121.6(5) . . ?
B5 C1 B2 114.2(4) . . ?
B5 C1 B10 63.4(3) . . ?
B2 C1 B10 114.1(4) . . ?
B5 C1 B6 115.3(4) . . ?
B2 C1 B6 62.7(3) . . ?
B10 C1 B6 62.5(3) . . ?
B5 C1 Mo 68.3(2) . . ?
B2 C1 Mo 69.0(2) . . ?
B10 C1 Mo 127.6(3) . . ?
B6 C1 Mo 128.0(3) . . ?
C1 B2 B7 104.7(3) . . ?
C1 B2 B6 59.2(3) . . ?
B7 B2 B6 59.6(3) . . ?
C1 B2 B3 105.7(4) . . ?
B7 B2 B3 60.1(3) . . ?
B6 B2 B3 108.5(4) . . ?
C1 B2 Mo 69.9(2) . . ?
B7 B2 Mo 122.6(3) . . ?
B6 B2 Mo 125.6(3) . . ?
B3 B2 Mo 66.8(2) . . ?
B4 B3 B7 108.0(4) . . ?
B4 B3 B8 60.1(3) . . ?
B7 B3 B8 59.3(3) . . ?
B4 B3 B2 107.8(4) . . ?
B7 B3 B2 58.6(3) . . ?
B8 B3 B2 105.7(4) . . ?
B4 B3 Cu 121.8(3) . . ?
B7 B3 Cu 67.9(2) . . ?
B8 B3 Cu 71.6(3) . . ?
B2 B3 Cu 115.3(3) . . ?
B4 B3 Mo 68.1(2) . . ?
B7 B3 Mo 122.8(3) . . ?
B8 B3 Mo 123.0(3) . . ?
B2 B3 Mo 68.4(2) . . ?
Cu B3 Mo 164.3(3) . . y
B3 B4 B8 60.1(3) . . ?
B3 B4 B9 106.7(4) . . ?
B8 B4 B9 58.4(3) . . ?
B3 B4 B5 105.5(4) . . ?
B8 B4 B5 104.8(4) . . ?
B9 B4 B5 59.1(3) . . ?
B3 B4 Mo 67.5(2) . . ?
B8 B4 Mo 122.5(3) . . ?
B9 B4 Mo 122.2(3) . . ?
B5 B4 Mo 67.4(2) . . ?
C1 B5 B10 58.6(3) . . ?
C1 B5 B9 104.6(4) . . ?
B10 B5 B9 59.3(3) . . ?
C1 B5 B4 106.6(4) . . ?
B10 B5 B4 107.9(4) . . ?
B9 B5 B4 59.8(3) . . ?
C1 B5 Mo 70.4(2) . . ?
B10 B5 Mo 125.1(3) . . ?
B9 B5 Mo 122.8(3) . . ?
B4 B5 Mo 67.4(2) . . ?
C1 B6 B7 104.3(4) . . ?
C1 B6 B10 58.4(3) . . ?
B7 B6 B10 107.1(4) . . ?
C1 B6 B2 58.0(3) . . ?
B7 B6 B2 60.2(3) . . ?
B10 B6 B2 106.9(4) . . ?
C1 B6 B11 104.6(4) . . ?
B7 B6 B11 60.4(3) . . ?
B10 B6 B11 59.5(3) . . ?
B2 B6 B11 108.4(4) . . ?
B6 B7 B2 60.2(3) . . ?
B6 B7 B8 108.3(4) . . ?
B2 B7 B8 108.6(4) . . ?
B6 B7 B11 60.5(3) . . ?
B2 B7 B11 108.6(4) . . ?
B8 B7 B11 59.5(3) . . ?
B6 B7 B3 110.1(4) . . ?
B2 B7 B3 61.3(3) . . ?
B8 B7 B3 60.4(3) . . ?
B11 B7 B3 109.0(4) . . ?
B6 B7 Cu 174.5(4) . . ?
B2 B7 Cu 114.7(3) . . ?
B8 B7 Cu 70.6(3) . . ?
B11 B7 Cu 121.6(3) . . ?
B3 B7 Cu 64.6(2) . . ?
B9 B8 B11 60.9(3) . . ?
B9 B8 B7 108.2(4) . . ?
B11 B8 B7 60.3(3) . . ?
B9 B8 B4 61.0(3) . . ?
B11 B8 B4 110.6(4) . . ?
B7 B8 B4 108.5(4) . . ?
B9 B8 B3 108.4(4) . . ?
B11 B8 B3 109.5(4) . . ?
B7 B8 B3 60.2(3) . . ?
B4 B8 B3 59.7(3) . . ?
B9 B8 Cu 169.6(4) . . ?
B11 B8 Cu 116.8(3) . . ?
B7 B8 Cu 64.2(3) . . ?
B4 B8 Cu 113.4(3) . . ?
B3 B8 Cu 62.0(2) . . ?
B8 B9 B10 107.2(4) . . ?
B8 B9 B11 59.7(3) . . ?
B10 B9 B11 59.4(3) . . ?
B8 B9 B5 108.1(4) . . ?
B10 B9 B5 60.0(3) . . ?
B11 B9 B5 107.7(4) . . ?
B8 B9 B4 60.6(3) . . ?
B10 B9 B4 109.6(4) . . ?
B11 B9 B4 109.3(4) . . ?
B5 B9 B4 61.2(3) . . ?
C1 B10 B11 106.1(4) . . ?
C1 B10 B9 105.4(4) . . ?
B11 B10 B9 60.9(3) . . ?
C1 B10 B6 59.1(3) . . ?
B11 B10 B6 60.6(3) . . ?
B9 B10 B6 109.1(4) . . ?
C1 B10 B5 58.1(3) . . ?
B11 B10 B5 109.5(4) . . ?
B9 B10 B5 60.7(3) . . ?
B6 B10 B5 108.1(4) . . ?
B10 B11 B8 107.2(4) . . ?
B10 B11 B7 106.5(4) . . ?
B8 B11 B7 60.2(3) . . ?
B10 B11 B6 59.9(3) . . ?
B8 B11 B6 107.8(4) . . ?
B7 B11 B6 59.1(3) . . ?
B10 B11 B9 59.7(3) . . ?
B8 B11 B9 59.3(3) . . ?
B7 B11 B9 106.9(4) . . ?
B6 B11 B9 107.6(4) . . ?
H3 Cu H7 96.4(17) . . y
H3 Cu H8 91.4(17) . . y
H7 Cu H8 88.2(16) . . y
H3 Cu P1 136.1(13) . . y
H7 Cu P1 116.7(12) . . y
H8 Cu P1 116.1(12) . . y
H3 Cu B3 31.5(13) . . ?
H7 Cu B3 72.7(12) . . ?
H8 Cu B3 70.5(12) . . ?
P1 Cu B3 167.61(14) . . y
H3 Cu B7 76.3(13) . . ?
H7 Cu B7 27.8(12) . . ?
H8 Cu B7 70.0(12) . . ?
P1 Cu B7 143.38(15) . . y
B3 Cu B7 47.57(19) . . y
H3 Cu B8 73.9(13) . . ?
H7 Cu B8 69.2(12) . . ?
H8 Cu B8 28.0(11) . . ?
P1 Cu B8 142.71(14) . . y
B3 Cu B8 46.33(18) . . y
B7 Cu B8 45.3(2) . . y
C31 P1 C21 105.2(2) . . ?
C31 P1 C11 105.0(2) . . ?
C21 P1 C11 105.5(2) . . ?
C31 P1 Cu 111.28(16) . . ?
C21 P1 Cu 112.06(16) . . ?
C11 P1 Cu 116.88(17) . . ?
C16 C11 C12 119.5(5) . . ?
C16 C11 P1 122.2(4) . . ?
C12 C11 P1 118.3(4) . . ?
C13 C12 C11 120.5(6) . . ?
C14 C13 C12 119.9(6) . . ?
C13 C14 C15 120.1(6) . . ?
C14 C15 C16 119.9(6) . . ?
C11 C16 C15 120.0(6) . . ?
C26 C21 C22 118.6(5) . . ?
C26 C21 P1 123.0(4) . . ?
C22 C21 P1 118.4(4) . . ?
C21 C22 C23 120.3(6) . . ?
C24 C23 C22 120.4(6) . . ?
C23 C24 C25 119.6(6) . . ?
C24 C25 C26 120.3(6) . . ?
C21 C26 C25 120.7(6) . . ?
C32 C31 C36 118.6(5) . . ?
C32 C31 P1 123.5(4) . . ?
C36 C31 P1 117.8(4) . . ?
C31 C32 C33 120.2(5) . . ?
C34 C33 C32 120.3(6) . . ?
C35 C34 C33 119.9(6) . . ?
C34 C35 C36 120.4(6) . . ?
C35 C36 C31 120.5(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
Mo C3 1.970(5) . y
Mo C4 1.991(5) . y
Mo C5 2.004(5) . y
Mo B3 2.360(5) . y
Mo B4 2.370(5) . y
Mo B5 2.370(5) . y
Mo B2 2.389(5) . y
Mo C1 2.402(4) . y
Mo P2 2.5634(12) . y
C3 O3 1.142(5) . y
C4 O4 1.144(5) . y
C5 O5 1.142(5) . y
P2 C41 1.828(4) . ?
P2 C61 1.829(4) . ?
P2 C51 1.836(4) . ?
C41 C42 1.378(6) . ?
C41 C46 1.379(6) . ?
C42 C43 1.377(6) . ?
C43 C44 1.364(7) . ?
C44 C45 1.368(7) . ?
C45 C46 1.368(6) . ?
C51 C56 1.383(6) . ?
C51 C52 1.398(6) . ?
C52 C53 1.383(7) . ?
C53 C54 1.377(8) . ?
C54 C55 1.365(8) . ?
C55 C56 1.382(7) . ?
C61 C62 1.378(6) . ?
C61 C66 1.390(6) . ?
C62 C63 1.391(6) . ?
C63 C64 1.369(7) . ?
C64 C65 1.372(7) . ?
C65 C66 1.380(7) . ?
C1 B5 1.682(7) . ?
C1 B2 1.682(6) . ?
C1 B10 1.691(7) . ?
C1 B6 1.704(7) . ?
B2 B7 1.762(7) . ?
B2 B6 1.763(7) . ?
B2 B3 1.810(7) . ?
B3 B4 1.785(7) . ?
B3 B7 1.789(7) . ?
B3 B8 1.792(7) . ?
B3 Cu 2.188(5) . y
B4 B8 1.792(8) . ?
B4 B9 1.798(8) . ?
B4 B5 1.823(8) . ?
B5 B10 1.772(8) . ?
B5 B9 1.785(8) . ?
B6 B7 1.750(8) . ?
B6 B10 1.762(8) . ?
B6 B11 1.775(8) . ?
B7 B8 1.772(8) . ?
B7 B11 1.772(7) . ?
B7 Cu 2.245(6) . y
B8 B9 1.752(8) . ?
B8 B11 1.758(8) . ?
B8 Cu 2.352(6) . y
B9 B10 1.760(8) . ?
B9 B11 1.780(8) . ?
B10 B11 1.754(8) . ?
Cu H3 1.77(4) . y
Cu H7 2.03(4) . y
Cu H8 2.12(4) . y
Cu P1 2.1682(14) . y
P1 C31 1.815(5) . ?
P1 C21 1.818(5) . ?
P1 C11 1.822(5) . ?
C11 C16 1.372(7) . ?
C11 C12 1.377(7) . ?
C12 C13 1.376(7) . ?
C13 C14 1.366(8) . ?
C14 C15 1.375(8) . ?
C15 C16 1.383(7) . ?
C21 C26 1.369(7) . ?
C21 C22 1.382(7) . ?
C22 C23 1.385(8) . ?
C23 C24 1.363(8) . ?
C24 C25 1.364(8) . ?
C25 C26 1.384(7) . ?
C31 C32 1.375(6) . ?
C31 C36 1.382(6) . ?
C32 C33 1.386(7) . ?
C33 C34 1.362(8) . ?
C34 C35 1.361(8) . ?
C35 C36 1.376(7) . ?
