#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:55:39 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/25/7702551.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_7702551
loop_
_publ_author_name
'Du, Shaowu'
'Franken, Andreas'
'Jelliss†, Paul A.'
'Kautz, Jason A.'
'Stone, F. Gordon A.'
'Yu, Pui-Yin'
_publ_section_title
;
 Monocarbollide complexes of molybdenum and tungsten: functionalization
 through reactions at a cage boron centre ‡
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1846
_journal_paper_doi               10.1039/b101003o
_journal_year                    2001
_chemical_formula_sum            'C31 H34 B10 Mo N O3 P'
_chemical_formula_weight         703.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                104.286(9)
_cell_angle_beta                 97.586(12)
_cell_angle_gamma                104.489(11)
_cell_formula_units_Z            2
_cell_length_a                   8.5591(14)
_cell_length_b                   11.8898(12)
_cell_length_c                   18.4841(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1726.9(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6495
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        9.63
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.97155
_exptl_absorpt_correction_T_min  0.92037
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0376
_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)+(0.0409P)²+0.2998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                4870
_reflns_number_total             6050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101003o.txt
_cod_data_source_block           24
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702551
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
Mo Mo 0.04407(3) 0.16531(3) 0.762421(15) 0.03236(9) Uani 1 1 d .
C1 C -0.0047(4) 0.0374(3) 0.63278(18) 0.0411(8) Uani 1 1 d .
H1 H -0.0352 0.0939 0.5973 0.049 Uiso 1 1 calc R
B2 B 0.1932(5) 0.0689(4) 0.6776(2) 0.0397(9) Uani 1 1 d .
H2 H 0.2955 0.1428 0.6735 0.048 Uiso 1 1 calc R
B3 B 0.1797(4) 0.0160(3) 0.7607(2) 0.0356(8) Uani 1 1 d .
B4 B -0.0314(4) -0.0396(3) 0.7654(2) 0.0391(9) Uani 1 1 d .
H4 H -0.0764 -0.0398 0.8184 0.047 Uiso 1 1 calc R
B5 B -0.1450(5) -0.0208(3) 0.6814(2) 0.0431(9) Uani 1 1 d .
H5 H -0.2671 -0.0060 0.6790 0.052 Uiso 1 1 calc R
B6 B 0.1029(5) -0.0586(4) 0.5968(2) 0.0473(10) Uani 1 1 d .
H6 H 0.1457 -0.0648 0.5428 0.057 Uiso 1 1 calc R
B7 B 0.2204(5) -0.0754(3) 0.6774(2) 0.0421(9) Uani 1 1 d .
H7 H 0.3410 -0.0919 0.6763 0.051 Uiso 1 1 calc R
B8 B 0.0807(5) -0.1432(3) 0.7291(2) 0.0424(9) Uani 1 1 d .
H8 H 0.1102 -0.2049 0.7608 0.051 Uiso 1 1 calc R
B9 B -0.1204(5) -0.1643(4) 0.6809(2) 0.0489(10) Uani 1 1 d .
H9 H -0.2246 -0.2401 0.6813 0.059 Uiso 1 1 calc R
B10 B -0.1066(5) -0.1131(4) 0.5991(2) 0.0491(10) Uani 1 1 d .
H10 H -0.2011 -0.1546 0.5461 0.059 Uiso 1 1 calc R
B11 B 0.0326(5) -0.1887(4) 0.6286(2) 0.0486(10) Uani 1 1 d .
H11 H 0.0295 -0.2801 0.5954 0.058 Uiso 1 1 calc R
C2 C 0.0857(5) 0.2023(3) 0.8735(2) 0.0496(9) Uani 1 1 d .
O2 O 0.1110(4) 0.2198(3) 0.93862(15) 0.0768(9) Uani 1 1 d .
C3 C -0.1711(5) 0.1797(3) 0.7911(2) 0.0472(8) Uani 1 1 d .
O3 O -0.2894(3) 0.1862(3) 0.81035(16) 0.0691(8) Uani 1 1 d .
C4 C 0.2627(5) 0.2968(3) 0.7973(2) 0.0529(9) Uani 1 1 d .
O4 O 0.3876(4) 0.3686(3) 0.82175(18) 0.0852(10) Uani 1 1 d .
P P -0.01423(10) 0.33264(7) 0.70857(5) 0.03431(19) Uani 1 1 d .
C11 C -0.1759(4) 0.2832(3) 0.62243(17) 0.0397(8) Uani 1 1 d .
C12 C -0.3220(4) 0.1955(3) 0.6153(2) 0.0540(9) Uani 1 1 d .
H12 H -0.3375 0.1597 0.6543 0.065 Uiso 1 1 calc R
C13 C -0.4450(5) 0.1606(4) 0.5512(2) 0.0628(11) Uani 1 1 d .
H13 H -0.5430 0.1017 0.5473 0.075 Uiso 1 1 calc R
C14 C -0.4248(5) 0.2111(5) 0.4937(2) 0.0718(13) Uani 1 1 d .
H14 H -0.5079 0.1865 0.4503 0.086 Uiso 1 1 calc R
C15 C -0.2832(6) 0.2972(5) 0.5000(2) 0.0766(14) Uani 1 1 d .
H15 H -0.2698 0.3322 0.4606 0.092 Uiso 1 1 calc R
C16 C -0.1571(5) 0.3351(4) 0.5639(2) 0.0602(11) Uani 1 1 d .
H16 H -0.0605 0.3950 0.5672 0.072 Uiso 1 1 calc R
C21 C -0.0820(4) 0.4436(3) 0.77533(18) 0.0410(8) Uani 1 1 d .
C22 C -0.0238(5) 0.4734(3) 0.8528(2) 0.0548(10) Uani 1 1 d .
H22 H 0.0536 0.4392 0.8714 0.066 Uiso 1 1 calc R
C23 C -0.0797(6) 0.5540(3) 0.9034(2) 0.0640(11) Uani 1 1 d .
H23 H -0.0401 0.5731 0.9556 0.077 Uiso 1 1 calc R
C24 C -0.1923(5) 0.6051(4) 0.8768(2) 0.0680(12) Uani 1 1 d .
H24 H -0.2305 0.6584 0.9109 0.082 Uiso 1 1 calc R
C25 C -0.2484(6) 0.5784(5) 0.8009(3) 0.0889(16) Uani 1 1 d .
H25 H -0.3240 0.6144 0.7828 0.107 Uiso 1 1 calc R
C26 C -0.1941(5) 0.4976(4) 0.7499(2) 0.0713(13) Uani 1 1 d .
H26 H -0.2339 0.4797 0.6977 0.086 Uiso 1 1 calc R
C31 C 0.1615(4) 0.4228(3) 0.68141(18) 0.0381(7) Uani 1 1 d .
C32 C 0.2170(5) 0.5476(3) 0.7067(2) 0.0525(9) Uani 1 1 d .
H32 H 0.1652 0.5900 0.7403 0.063 Uiso 1 1 calc R
C33 C 0.3497(5) 0.6107(4) 0.6826(2) 0.0651(11) Uani 1 1 d .
H33 H 0.3863 0.6950 0.7001 0.078 Uiso 1 1 calc R
C34 C 0.4268(5) 0.5499(4) 0.6335(2) 0.0629(11) Uani 1 1 d .
H34 H 0.5163 0.5928 0.6179 0.076 Uiso 1 1 calc R
C35 C 0.3728(5) 0.4264(4) 0.6071(3) 0.0642(11) Uani 1 1 d .
H35 H 0.4247 0.3851 0.5731 0.077 Uiso 1 1 calc R
C36 C 0.2411(5) 0.3624(3) 0.6308(2) 0.0550(10) Uani 1 1 d .
H36 H 0.2052 0.2780 0.6128 0.066 Uiso 1 1 calc R
C5 C 0.3276(4) 0.0515(3) 0.82750(18) 0.0369(7) Uani 1 1 d .
N N 0.4368(3) 0.0740(2) 0.87634(15) 0.0410(6) Uani 1 1 d .
C41 C 0.5715(4) 0.0810(3) 0.93144(18) 0.0411(8) Uani 1 1 d .
C42 C 0.6377(4) -0.0158(3) 0.9186(2) 0.0483(9) Uani 1 1 d .
C43 C 0.7672(4) -0.0088(4) 0.9754(2) 0.0612(11) Uani 1 1 d .
H43 H 0.8157 -0.0714 0.9693 0.073 Uiso 1 1 calc R
C44 C 0.8242(5) 0.0870(5) 1.0391(2) 0.0691(13) Uani 1 1 d .
H44 H 0.9095 0.0883 1.0764 0.083 Uiso 1 1 calc R
C45 C 0.7582(5) 0.1821(4) 1.0495(2) 0.0644(12) Uani 1 1 d .
H45 H 0.7998 0.2469 1.0938 0.077 Uiso 1 1 calc R
C46 C 0.6295(4) 0.1837(4) 0.9950(2) 0.0516(9) Uani 1 1 d .
C47 C 0.5739(5) -0.1205(4) 0.8485(2) 0.0638(11) Uani 1 1 d .
H47A H 0.6355 -0.1775 0.8500 0.096 Uiso 1 1 calc R
H47B H 0.5855 -0.0923 0.8045 0.096 Uiso 1 1 calc R
H47C H 0.4596 -0.1594 0.8455 0.096 Uiso 1 1 calc R
C48 C 0.5580(6) 0.2873(4) 1.0040(3) 0.0797(13) Uani 1 1 d .
H48A H 0.6146 0.3488 1.0510 0.120 Uiso 1 1 calc R
H48B H 0.4430 0.2592 1.0047 0.120 Uiso 1 1 calc R
H48C H 0.5703 0.3207 0.9621 0.120 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'
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'
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_publ_flag
C2 Mo C3 74.95(15) y
C2 Mo C4 76.35(16) y
C3 Mo C4 126.14(16) y
C2 Mo B3 87.64(13) y
C3 Mo B3 132.16(13) y
C4 Mo B3 90.50(14) y
C2 Mo B4 83.81(14) y
C3 Mo B4 89.02(14) y
C4 Mo B4 131.50(13) y
B3 Mo B4 44.36(12) ?
C2 Mo B5 121.82(15) y
C3 Mo B5 78.52(14) y
C4 Mo B5 154.36(15) y
B3 Mo B5 73.72(13) ?
B4 Mo B5 44.78(13) ?
C2 Mo B2 127.02(14) y
C3 Mo B2 150.36(14) y
C4 Mo B2 81.81(15) y
B3 Mo B2 44.63(13) ?
B4 Mo B2 75.76(13) ?
B5 Mo B2 72.74(14) ?
C2 Mo C1 155.46(13) y
C3 Mo C1 110.35(13) y
C4 Mo C1 114.59(14) y
B3 Mo C1 70.98(12) ?
B4 Mo C1 72.56(13) ?
B5 Mo C1 41.52(13) ?
B2 Mo C1 41.03(12) ?
C2 Mo P 115.95(10) y
C3 Mo P 76.06(10) y
C4 Mo P 77.09(10) y
B3 Mo P 149.04(9) y
B4 Mo P 150.14(9) y
B5 Mo P 106.12(10) y
B2 Mo P 104.92(9) y
C1 Mo P 88.38(8) y
B2 C1 B10 114.0(3) ?
B2 C1 B5 113.6(3) ?
B10 C1 B5 62.6(2) ?
B2 C1 B6 62.7(2) ?
B10 C1 B6 62.2(2) ?
B5 C1 B6 113.8(3) ?
B2 C1 Mo 69.00(16) ?
B10 C1 Mo 126.8(2) ?
B5 C1 Mo 68.21(17) ?
B6 C1 Mo 127.4(2) ?
C1 B2 B6 59.1(2) ?
C1 B2 B7 104.9(3) ?
B6 B2 B7 59.6(2) ?
C1 B2 B3 104.7(3) ?
B6 B2 B3 107.2(3) ?
B7 B2 B3 59.5(2) ?
C1 B2 Mo 69.98(17) ?
B6 B2 Mo 125.1(2) ?
B7 B2 Mo 121.9(2) ?
B3 B2 Mo 66.06(16) ?
C5 B3 B8 112.1(3) ?
C5 B3 B7 109.6(3) ?
B8 B3 B7 60.2(2) ?
C5 B3 B4 125.3(3) ?
B8 B3 B4 60.7(2) ?
B7 B3 B4 109.8(3) ?
C5 B3 B2 122.5(3) ?
B8 B3 B2 108.0(3) ?
B7 B3 B2 59.7(2) ?
B4 B3 B2 109.7(3) ?
C5 B3 Mo 114.2(2) y
B8 B3 Mo 124.8(2) ?
B7 B3 Mo 125.1(2) ?
B4 B3 Mo 68.64(17) ?
B2 B3 Mo 69.30(17) ?
B3 B4 B9 105.3(3) ?
B3 B4 B8 59.5(2) ?
B9 B4 B8 58.7(2) ?
B3 B4 B5 104.3(3) ?
B9 B4 B5 58.8(2) ?
B8 B4 B5 105.0(3) ?
B3 B4 Mo 67.00(16) ?
B9 B4 Mo 122.3(2) ?
B8 B4 Mo 122.2(2) ?
B5 B4 Mo 67.90(17) ?
C1 B5 B10 58.5(2) ?
C1 B5 B9 105.3(3) ?
B10 B5 B9 60.2(2) ?
C1 B5 B4 107.5(3) ?
B10 B5 B4 109.1(3) ?
B9 B5 B4 59.8(2) ?
C1 B5 Mo 70.28(17) ?
B10 B5 Mo 125.0(2) ?
B9 B5 Mo 122.7(2) ?
B4 B5 Mo 67.32(17) ?
C1 B6 B10 58.6(2) ?
C1 B6 B2 58.2(2) ?
B10 B6 B2 107.4(3) ?
C1 B6 B7 105.2(3) ?
B10 B6 B7 107.8(3) ?
B2 B6 B7 60.8(2) ?
C1 B6 B11 105.1(3) ?
B10 B6 B11 60.0(2) ?
B2 B6 B11 108.5(3) ?
B7 B6 B11 60.0(2) ?
B6 B7 B11 60.5(2) ?
B6 B7 B3 108.1(3) ?
B11 B7 B3 107.2(3) ?
B6 B7 B2 59.6(2) ?
B11 B7 B2 107.9(3) ?
B3 B7 B2 60.7(2) ?
B6 B7 B8 108.1(3) ?
B11 B7 B8 59.3(2) ?
B3 B7 B8 59.8(2) ?
B2 B7 B8 108.4(3) ?
B9 B8 B11 60.2(2) ?
B9 B8 B3 106.7(3) ?
B11 B8 B3 107.9(3) ?
B9 B8 B7 107.5(3) ?
B11 B8 B7 60.0(2) ?
B3 B8 B7 60.0(2) ?
B9 B8 B4 60.3(2) ?
B11 B8 B4 109.6(3) ?
B3 B8 B4 59.8(2) ?
B7 B8 B4 108.8(3) ?
B8 B9 B11 60.0(2) ?
B8 B9 B5 108.8(3) ?
B11 B9 B5 108.1(3) ?
B8 B9 B10 108.2(3) ?
B11 B9 B10 60.0(2) ?
B5 B9 B10 59.8(2) ?
B8 B9 B4 61.0(2) ?
B11 B9 B4 110.0(3) ?
B5 B9 B4 61.3(2) ?
B10 B9 B4 110.0(3) ?
C1 B10 B6 59.2(2) ?
C1 B10 B5 58.9(2) ?
B6 B10 B5 108.3(3) ?
C1 B10 B11 106.1(3) ?
B6 B10 B11 60.7(2) ?
B5 B10 B11 108.2(3) ?
C1 B10 B9 105.5(3) ?
B6 B10 B9 108.4(3) ?
B5 B10 B9 60.0(2) ?
B11 B10 B9 59.8(2) ?
B8 B11 B9 59.7(2) ?
B8 B11 B10 108.1(3) ?
B9 B11 B10 60.2(2) ?
B8 B11 B7 60.7(2) ?
B9 B11 B7 107.7(3) ?
B10 B11 B7 107.0(3) ?
B8 B11 B6 108.5(3) ?
B9 B11 B6 107.6(3) ?
B10 B11 B6 59.3(2) ?
B7 B11 B6 59.6(2) ?
O2 C2 Mo 177.4(3) y
O3 C3 Mo 176.6(3) y
O4 C4 Mo 174.9(3) y
C31 P C11 102.94(15) ?
C31 P C21 104.99(15) ?
C11 P C21 103.18(15) ?
C31 P Mo 114.60(10) y
C11 P Mo 116.30(11) y
C21 P Mo 113.39(11) y
C16 C11 C12 118.3(3) ?
C16 C11 P 121.0(3) ?
C12 C11 P 120.8(3) ?
C13 C12 C11 120.6(4) ?
C14 C13 C12 120.7(4) ?
C15 C14 C13 119.3(4) ?
C14 C15 C16 121.6(4) ?
C11 C16 C15 119.5(4) ?
C26 C21 C22 118.2(3) ?
C26 C21 P 121.3(3) ?
C22 C21 P 120.6(3) ?
C21 C22 C23 120.5(4) ?
C24 C23 C22 120.3(4) ?
C25 C24 C23 119.9(4) ?
C24 C25 C26 120.4(4) ?
C21 C26 C25 120.8(4) ?
C32 C31 C36 118.2(3) ?
C32 C31 P 123.5(3) ?
C36 C31 P 118.3(3) ?
C31 C32 C33 120.5(4) ?
C34 C33 C32 120.5(4) ?
C35 C34 C33 120.0(4) ?
C34 C35 C36 120.1(4) ?
C35 C36 C31 120.7(4) ?
N C5 B3 177.8(3) y
C5 N C41 170.1(3) y
C42 C41 C46 124.6(3) ?
C42 C41 N 117.2(3) ?
C46 C41 N 118.3(3) ?
C41 C42 C43 116.1(4) ?
C41 C42 C47 121.8(3) ?
C43 C42 C47 122.1(4) ?
C44 C43 C42 121.5(4) ?
C43 C44 C45 121.0(4) ?
C44 C45 C46 121.4(4) ?
C41 C46 C45 115.4(4) ?
C41 C46 C48 122.1(3) ?
C45 C46 C48 122.5(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo C2 1.954(4) y
Mo C3 2.018(4) y
Mo C4 2.020(4) y
Mo B3 2.348(4) y
Mo B4 2.376(4) y
Mo B5 2.386(4) y
Mo B2 2.403(4) y
Mo C1 2.419(3) y
Mo P 2.5575(9) y
C1 B2 1.690(5) ?
C1 B10 1.695(5) ?
C1 B5 1.703(5) ?
C1 B6 1.705(5) ?
B2 B6 1.766(5) ?
B2 B7 1.787(5) ?
B2 B3 1.805(5) ?
B3 C5 1.538(5) y
B3 B8 1.779(5) ?
B3 B7 1.783(5) ?
B3 B4 1.783(5) ?
B4 B9 1.787(5) ?
B4 B8 1.800(5) ?
B4 B5 1.814(5) ?
B5 B10 1.765(6) ?
B5 B9 1.769(6) ?
B6 B10 1.757(6) ?
B6 B7 1.767(5) ?
B6 B11 1.782(6) ?
B7 B11 1.774(6) ?
B7 B8 1.787(6) ?
B8 B9 1.757(6) ?
B8 B11 1.762(6) ?
B9 B11 1.766(6) ?
B9 B10 1.772(6) ?
B10 B11 1.770(6) ?
C2 O2 1.151(4) y
C3 O3 1.131(4) y
C4 O4 1.141(4) y
P C31 1.822(3) ?
P C11 1.829(3) ?
P C21 1.835(3) ?
C11 C16 1.379(5) ?
C11 C12 1.380(5) ?
C12 C13 1.377(5) ?
C13 C14 1.353(6) ?
C14 C15 1.347(6) ?
C15 C16 1.385(5) ?
C21 C26 1.375(5) ?
C21 C22 1.377(5) ?
C22 C23 1.388(5) ?
C23 C24 1.362(6) ?
C24 C25 1.351(6) ?
C25 C26 1.387(5) ?
C31 C32 1.376(5) ?
C31 C36 1.391(5) ?
C32 C33 1.387(5) ?
C33 C34 1.362(6) ?
C34 C35 1.362(5) ?
C35 C36 1.381(5) ?
C5 N 1.137(4) y
N C41 1.406(4) y
C41 C42 1.389(5) ?
C41 C46 1.397(5) ?
C42 C43 1.393(5) ?
C42 C47 1.485(5) ?
C43 C44 1.354(6) ?
C44 C45 1.369(6) ?
C45 C46 1.399(5) ?
C46 C48 1.491(6) ?
