#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:47:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178534 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/39/4063924.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_4063924
loop_
_publ_author_name
'Brown, Neil J.'
'Lancashire, Hannah N.'
'Fox, Mark A.'
'Collison, David'
'Edge, Ruth'
'Yufit, Dmitry S.'
'Howard, Judith A. K.'
'Whiteley, Mark W.'
'Low, Paul J.'
_publ_section_title
;
 Molybdenum Complexes ofC,C-Bis(ethynyl)carboranes: Design, Synthesis, and
 Study of a Weakly Coupled Mixed-Valence Compound
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              884
_journal_paper_doi               10.1021/om1010353
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C72 H72 B10 Mo2 P4, 4 (C H2 Cl2)'
_chemical_formula_sum            'C76 H80 B10 Cl8 Mo2 P4'
_chemical_formula_weight         1700.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.118(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5751(3)
_cell_length_b                   38.3827(15)
_cell_length_c                   12.0345(5)
_cell_measurement_reflns_used    8188
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.34
_cell_volume                     3910.9(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54095
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.06
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.3519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2006/1 (Bruker,2006) was used for absorption correction.
 R(int) was 0.0467 before and 0.0378 after correction.
 The Ratio of minimum to maximum transmission is 0.380885377205.
 The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         10410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0421
_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)+(0.0300P)²+7.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                8666
_reflns_number_total             10410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1010353_si_002.cif
_cod_data_source_block           2_09srv342
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4063924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.60124(2) 0.134121(5) 0.580501(16) 0.01263(5) Uani 1 1 d . . .
P1 P 0.79842(7) 0.152323(15) 0.46280(5) 0.01359(11) Uani 1 1 d . A .
P2 P 0.83448(7) 0.142041(15) 0.72640(5) 0.01404(12) Uani 1 1 d . A .
C1 C 0.7142(3) 0.08661(6) 0.54790(19) 0.0160(4) Uani 1 1 d . A .
C2 C 0.7850(3) 0.06066(6) 0.52910(19) 0.0164(4) Uani 1 1 d . . .
C3 C 0.8873(3) 0.03152(6) 0.51443(19) 0.0145(4) Uani 1 1 d . . .
C4 C 0.9970(3) 0.14823(6) 0.54530(19) 0.0171(4) Uani 1 1 d . . .
H4A H 1.0299 0.1235 0.5479 0.020 Uiso 1 1 calc R A .
H4B H 1.0731 0.1617 0.5086 0.020 Uiso 1 1 calc R . .
C5 C 0.9988(3) 0.16166(6) 0.66463(19) 0.0177(5) Uani 1 1 d . A .
H5A H 0.9881 0.1873 0.6634 0.021 Uiso 1 1 calc R . .
H5B H 1.1008 0.1557 0.7116 0.021 Uiso 1 1 calc R . .
C6 C 0.3908(6) 0.15197(17) 0.4488(4) 0.0156(11) Uiso 0.50 1 d P A 1
H6 H 0.4193 0.1553 0.3721 0.019 Uiso 0.50 1 calc PR A 1
C6A C 0.4195(7) 0.17255(17) 0.4911(5) 0.0208(12) Uiso 0.50 1 d P A 2
H6A H 0.4638 0.1885 0.4384 0.025 Uiso 0.50 1 calc PR A 2
C7 C 0.4384(6) 0.17994(15) 0.5225(5) 0.0164(11) Uiso 0.50 1 d P A 1
H7 H 0.4910 0.1995 0.4876 0.020 Uiso 0.50 1 calc PR A 1
C7A C 0.4506(6) 0.18357(15) 0.6040(6) 0.0195(12) Uiso 0.50 1 d P A 2
H7A H 0.5125 0.2057 0.6167 0.023 Uiso 0.50 1 calc PR A 2
C8 C 0.4599(6) 0.18086(14) 0.6410(5) 0.0161(11) Uiso 0.50 1 d P A 1
H8 H 0.5277 0.2005 0.6752 0.019 Uiso 0.50 1 calc PR A 1
C8A C 0.4586(7) 0.16193(18) 0.7003(5) 0.0193(13) Uiso 0.50 1 d P A 2
H8A H 0.5256 0.1718 0.7686 0.023 Uiso 0.50 1 calc PR A 2
C9 C 0.4532(6) 0.15202(16) 0.7144(5) 0.0151(12) Uiso 0.50 1 d P A 1
H9 H 0.5175 0.1555 0.7905 0.018 Uiso 0.50 1 calc PR A 1
C9A C 0.4298(7) 0.12546(17) 0.7083(5) 0.0188(13) Uiso 0.50 1 d P A 2
H9A H 0.4800 0.1147 0.7809 0.023 Uiso 0.50 1 calc PR A 2
C10 C 0.4140(6) 0.11633(15) 0.6898(5) 0.0134(11) Uiso 0.50 1 d P A 1
H10 H 0.4546 0.0997 0.7515 0.016 Uiso 0.50 1 calc PR A 1
C10A C 0.3924(7) 0.10151(15) 0.6191(6) 0.0202(13) Uiso 0.50 1 d P A 2
H10A H 0.4191 0.0767 0.6397 0.024 Uiso 0.50 1 calc PR A 2
C11 C 0.3791(6) 0.10114(14) 0.5821(5) 0.0164(11) Uiso 0.50 1 d P A 1
H11 H 0.3979 0.0754 0.5810 0.020 Uiso 0.50 1 calc PR A 1
C11A C 0.3686(6) 0.10837(16) 0.5014(5) 0.0177(11) Uiso 0.50 1 d P A 2
H11A H 0.3842 0.0874 0.4551 0.021 Uiso 0.50 1 calc PR A 2
C12 C 0.3650(6) 0.11749(16) 0.4735(5) 0.0171(11) Uiso 0.50 1 d P A 1
H12 H 0.3776 0.1010 0.4111 0.021 Uiso 0.50 1 calc PR A 1
C12A C 0.3780(6) 0.13953(17) 0.4443(4) 0.0160(11) Uiso 0.50 1 d P A 2
H12A H 0.3990 0.1366 0.3654 0.019 Uiso 0.50 1 calc PR A 2
C21 C 0.8169(3) 0.12806(6) 0.33425(19) 0.0170(4) Uani 1 1 d . . .
C22 C 0.6880(3) 0.11041(7) 0.2758(2) 0.0230(5) Uani 1 1 d . A .
H22 H 0.5901 0.1106 0.3033 0.028 Uiso 1 1 calc R . .
C23 C 0.7013(4) 0.09248(7) 0.1772(2) 0.0290(6) Uani 1 1 d . . .
H23 H 0.6117 0.0812 0.1364 0.035 Uiso 1 1 calc R A .
C24 C 0.8452(4) 0.09112(7) 0.1385(2) 0.0300(6) Uani 1 1 d . A .
H24 H 0.8552 0.0781 0.0728 0.036 Uiso 1 1 calc R . .
C25 C 0.9738(4) 0.10871(8) 0.1959(2) 0.0297(6) Uani 1 1 d . . .
H25 H 1.0721 0.1080 0.1690 0.036 Uiso 1 1 calc R A .
C26 C 0.9602(3) 0.12745(7) 0.2930(2) 0.0237(5) Uani 1 1 d . A .
H26 H 1.0486 0.1399 0.3312 0.028 Uiso 1 1 calc R . .
C31 C 0.7911(3) 0.19686(6) 0.40577(19) 0.0170(4) Uani 1 1 d . . .
C32 C 0.6652(3) 0.20499(7) 0.3207(2) 0.0206(5) Uani 1 1 d . A .
H32 H 0.5912 0.1874 0.2929 0.025 Uiso 1 1 calc R . .
C33 C 0.6474(3) 0.23842(7) 0.2765(2) 0.0234(5) Uani 1 1 d . . .
H33 H 0.5613 0.2436 0.2190 0.028 Uiso 1 1 calc R A .
C34 C 0.7549(3) 0.26423(7) 0.3161(2) 0.0278(6) Uani 1 1 d . A .
H34 H 0.7420 0.2872 0.2864 0.033 Uiso 1 1 calc R . .
C35 C 0.8805(3) 0.25648(7) 0.3984(3) 0.0299(6) Uani 1 1 d . . .
H35 H 0.9553 0.2741 0.4245 0.036 Uiso 1 1 calc R A .
C36 C 0.8991(3) 0.22302(7) 0.4440(2) 0.0236(5) Uani 1 1 d . A .
H36 H 0.9858 0.2181 0.5013 0.028 Uiso 1 1 calc R . .
C41 C 0.9253(3) 0.10406(6) 0.80449(19) 0.0173(4) Uani 1 1 d . . .
C42 C 1.0802(3) 0.10531(7) 0.8614(2) 0.0235(5) Uani 1 1 d . A .
H42 H 1.1410 0.1259 0.8582 0.028 Uiso 1 1 calc R . .
C43 C 1.1468(3) 0.07673(8) 0.9226(2) 0.0293(6) Uani 1 1 d . . .
H43 H 1.2530 0.0777 0.9598 0.035 Uiso 1 1 calc R A .
C44 C 1.0574(4) 0.04684(7) 0.9292(2) 0.0277(6) Uani 1 1 d . A .
H44 H 1.1026 0.0272 0.9703 0.033 Uiso 1 1 calc R . .
C45 C 0.9021(3) 0.04577(7) 0.8757(2) 0.0253(5) Uani 1 1 d . . .
H45 H 0.8401 0.0256 0.8821 0.030 Uiso 1 1 calc R A .
C46 C 0.8361(3) 0.07408(6) 0.8127(2) 0.0199(5) Uani 1 1 d . A .
H46 H 0.7300 0.0730 0.7753 0.024 Uiso 1 1 calc R . .
C51 C 0.8179(3) 0.17215(6) 0.84274(19) 0.0165(4) Uani 1 1 d . . .
C52 C 0.8186(3) 0.20814(7) 0.8263(2) 0.0241(5) Uani 1 1 d . A .
H52 H 0.8292 0.2172 0.7545 0.029 Uiso 1 1 calc R . .
C53 C 0.8039(4) 0.23087(7) 0.9140(2) 0.0295(6) Uani 1 1 d . . .
H53 H 0.8072 0.2553 0.9021 0.035 Uiso 1 1 calc R A .
C54 C 0.7844(3) 0.21810(8) 1.0185(2) 0.0293(6) Uani 1 1 d . A .
H54 H 0.7774 0.2337 1.0788 0.035 Uiso 1 1 calc R . .
C55 C 0.7753(3) 0.18244(8) 1.0347(2) 0.0284(6) Uani 1 1 d . . .
H55 H 0.7572 0.1736 1.1052 0.034 Uiso 1 1 calc R A .
C56 C 0.7926(3) 0.15953(7) 0.9474(2) 0.0220(5) Uani 1 1 d . A .
H56 H 0.7872 0.1351 0.9592 0.026 Uiso 1 1 calc R . .
B1 B 0.8937(3) 0.01599(7) 0.3803(2) 0.0163(5) Uani 1 1 d . . .
H1 H 0.8226 0.0268 0.3019 0.020 Uiso 1 1 calc R A .
B2 B 0.8047(3) -0.00886(7) 0.4784(2) 0.0160(5) Uani 1 1 d . A .
H2 H 0.6747 -0.0143 0.4645 0.019 Uiso 1 1 calc R . .
B3 B 0.9115(3) -0.00079(7) 0.6152(2) 0.0159(5) Uani 1 1 d . . .
H3 H 0.8517 -0.0010 0.6914 0.019 Uiso 1 1 calc R A .
B4 B 0.9437(3) -0.03945(7) 0.5427(2) 0.0158(5) Uani 1 1 d . . .
H4 H 0.9078 -0.0657 0.5708 0.019 Uiso 1 1 calc R . .
B5 B 0.9334(3) -0.02907(7) 0.3973(2) 0.0162(5) Uani 1 1 d . . .
H5 H 0.8911 -0.0485 0.3296 0.019 Uiso 1 1 calc R . .
Cl1 Cl 0.32504(9) 0.05346(2) 0.21248(7) 0.0454(2) Uani 1 1 d . . .
Cl2 Cl 0.52146(13) -0.00668(3) 0.17979(11) 0.0692(3) Uani 1 1 d . . .
C1S C 0.4654(4) 0.02309(9) 0.2769(3) 0.0383(7) Uani 1 1 d . . .
H1SB H 0.5601 0.0357 0.3141 0.046 Uiso 1 1 calc R . .
H1SA H 0.4204 0.0102 0.3357 0.046 Uiso 1 1 calc R . .
Cl3 Cl 0.36089(12) 0.15933(3) 0.07846(10) 0.0654(3) Uani 1 1 d . . .
Cl4 Cl 0.18629(14) 0.20958(3) 0.19079(9) 0.0662(3) Uani 1 1 d . . .
C2S C 0.1853(4) 0.18303(10) 0.0715(3) 0.0447(8) Uani 1 1 d . . .
H2SA H 0.0951 0.1667 0.0654 0.054 Uiso 1 1 calc R . .
H2SB H 0.1709 0.1978 0.0032 0.054 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
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
C1 Mo1 C7 151.20(17) . .
C1 Mo1 C6A 139.58(19) . .
C7 Mo1 C6A 12.05(16) . .
C1 Mo1 C11 86.07(15) . .
C7 Mo1 C11 87.67(19) . .
C6A Mo1 C11 81.7(2) . .
C1 Mo1 C10A 87.85(16) . .
C7 Mo1 C10A 91.3(2) . .
C6A Mo1 C10A 87.2(2) . .
C11 Mo1 C10A 11.06(17) . .
C1 Mo1 C11A 86.89(15) . .
C7 Mo1 C11A 75.9(2) . .
C6A Mo1 C11A 66.4(2) . .
C11 Mo1 C11A 25.2(2) . .
C10A Mo1 C11A 36.2(2) . .
C1 Mo1 C8A 144.74(18) . .
C7 Mo1 C8A 58.2(2) . .
C6A Mo1 C8A 66.7(2) . .
C11 Mo1 C8A 74.0(2) . .
C10A Mo1 C8A 67.4(2) . .
C11A Mo1 C8A 86.9(2) . .
C1 Mo1 C9 134.41(17) . .
C7 Mo1 C9 66.9(2) . .
C6A Mo1 C9 74.2(2) . .
C11 Mo1 C9 66.9(2) . .
C10A Mo1 C9 59.2(2) . .
C11A Mo1 C9 83.08(19) . .
C8A Mo1 C9 10.51(17) . .
C1 Mo1 C6 117.14(17) . .
C7 Mo1 C6 35.78(19) . .
C6A Mo1 C6 23.88(19) . .
C11 Mo1 C6 67.0(2) . .
C10A Mo1 C6 75.5(2) . .
C11A Mo1 C6 46.3(2) . .
C8A Mo1 C6 81.8(2) . .
C9 Mo1 C6 86.25(19) . .
C1 Mo1 C12 92.57(15) . .
C7 Mo1 C12 66.6(2) . .
C6A Mo1 C12 56.2(2) . .
C11 Mo1 C12 36.4(2) . .
C10A Mo1 C12 47.0(2) . .
C11A Mo1 C12 12.03(16) . .
C8A Mo1 C12 88.35(19) . .
C9 Mo1 C12 86.60(19) . .
C6 Mo1 C12 34.8(2) . .
C1 Mo1 C9A 110.78(17) . .
C7 Mo1 C9A 83.79(19) . .
C6A Mo1 C9A 87.0(2) . .
C11 Mo1 C9A 45.4(2) . .
C10A Mo1 C9A 35.7(2) . .
C11A Mo1 C9A 67.1(2) . .
C8A Mo1 C9A 36.1(2) . .
C9 Mo1 C9A 26.0(2) . .
C6 Mo1 C9A 89.39(19) . .
C12 Mo1 C9A 74.8(2) . .
C1 Mo1 C12A 107.12(16) . .
C7 Mo1 C12A 47.2(2) . .
C6A Mo1 C12A 35.6(2) . .
C11 Mo1 C12A 57.5(2) . .
C10A Mo1 C12A 67.0(2) . .
C11A Mo1 C12A 34.99(19) . .
C8A Mo1 C12A 86.57(19) . .
C9 Mo1 C12A 89.04(18) . .
C6 Mo1 C12A 12.16(15) . .
C12 Mo1 C12A 23.14(18) . .
C9A Mo1 C12A 86.7(2) . .
C1 Mo1 C10 103.12(15) . .
C7 Mo1 C10 87.47(18) . .
C6A Mo1 C10 88.60(19) . .
C11 Mo1 C10 35.49(19) . .
C10A Mo1 C10 25.4(2) . .
C11A Mo1 C10 58.5(2) . .
C8A Mo1 C10 45.5(2) . .
C9 Mo1 C10 35.9(2) . .
C6 Mo1 C10 86.64(18) . .
C12 Mo1 C10 67.2(2) . .
C9A Mo1 C10 10.49(17) . .
C12A Mo1 C10 81.99(19) . .
C1 Mo1 C7A 173.33(16) . .
C7 Mo1 C7A 24.44(19) . .
C6A Mo1 C7A 35.4(2) . .
C11 Mo1 C7A 88.36(19) . .
C10A Mo1 C7A 87.4(2) . .
C11A Mo1 C7A 86.5(2) . .
C8A Mo1 C7A 35.6(2) . .
C9 Mo1 C7A 45.4(2) . .
C6 Mo1 C7A 57.0(2) . .
C12 Mo1 C7A 80.8(2) . .
C9A Mo1 C7A 67.3(2) . .
C12A Mo1 C7A 66.7(2) . .
C10 Mo1 C7A 74.1(2) . .
C1 Mo1 C8 169.96(16) . .
C7 Mo1 C8 35.42(19) . .
C6A Mo1 C8 46.0(2) . .
C11 Mo1 C8 87.06(19) . .
C10A Mo1 C8 84.0(2) . .
C11A Mo1 C8 90.02(19) . .
C8A Mo1 C8 25.3(2) . .
C9 Mo1 C8 35.59(19) . .
C6 Mo1 C8 66.4(2) . .
C12 Mo1 C8 86.22(19) . .
C9A Mo1 C8 59.3(2) . .
C12A Mo1 C8 75.1(2) . .
C10 Mo1 C8 67.2(2) . .
C7A Mo1 C8 11.08(16) . .
C1 Mo1 P2 83.99(6) . .
C7 Mo1 P2 120.71(16) . .
C6A Mo1 P2 132.20(18) . .
C11 Mo1 P2 130.17(16) . .
C10A Mo1 P2 119.70(17) . .
C11A Mo1 P2 154.68(17) . .
C8A Mo1 P2 87.04(14) . .
C9 Mo1 P2 86.56(13) . .
C6 Mo1 P2 155.65(17) . .
C12 Mo1 P2 166.54(17) . .
C9A Mo1 P2 94.22(15) . .
C12A Mo1 P2 167.75(17) . .
C10 Mo1 P2 100.82(14) . .
C7A Mo1 P2 102.44(15) . .
C8 Mo1 P2 94.90(14) . .
C1 Mo1 P1 76.35(6) . .
C7 Mo1 P1 92.74(13) . .
C6A Mo1 P1 91.44(14) . .
C11 Mo1 P1 143.76(16) . .
C10A Mo1 P1 153.85(17) . .
C11A Mo1 P1 120.85(15) . .
C8A Mo1 P1 135.16(17) . .
C9 Mo1 P1 144.84(16) . .
C6 Mo1 P1 93.08(13) . .
C12 Mo1 P1 112.17(15) . .
C9A Mo1 P1 170.29(17) . .
C12A Mo1 P1 97.59(13) . .
C10 Mo1 P1 179.21(16) . .
C7A Mo1 P1 106.33(15) . .
C8 Mo1 P1 113.32(14) . .
P2 Mo1 P1 79.73(2) . .
C21 P1 C4 102.47(11) . .
C21 P1 C31 99.19(10) . .
C4 P1 C31 104.78(11) . .
C21 P1 Mo1 119.87(8) . .
C4 P1 Mo1 109.01(8) . .
C31 P1 Mo1 119.36(8) . .
C51 P2 C41 100.76(10) . .
C51 P2 C5 101.86(11) . .
C41 P2 C5 103.85(11) . .
C51 P2 Mo1 117.94(8) . .
C41 P2 Mo1 119.79(8) . .
C5 P2 Mo1 110.32(8) . .
C2 C1 Mo1 176.7(2) . .
C1 C2 C3 172.9(2) . .
C2 C3 B3 118.52(19) . .
C2 C3 B4 118.32(19) . 3_756
B3 C3 B4 113.07(17) . 3_756
C2 C3 B5 117.63(19) . 3_756
B3 C3 B5 62.09(15) . 3_756
B4 C3 B5 62.18(15) 3_756 3_756
C2 C3 B1 119.29(19) . .
B3 C3 B1 112.98(17) . .
B4 C3 B1 62.35(14) 3_756 .
B5 C3 B1 113.46(18) 3_756 .
C2 C3 B2 119.36(19) . .
B3 C3 B2 62.01(15) . .
B4 C3 B2 113.22(17) 3_756 .
B5 C3 B2 113.23(18) 3_756 .
B1 C3 B2 61.98(15) . .
C5 C4 P1 110.52(16) . .
C5 C4 H4A 109.5 . .
P1 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
P1 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C4 C5 P2 110.23(16) . .
C4 C5 H5A 109.6 . .
P2 C5 H5A 109.6 . .
C4 C5 H5B 109.6 . .
P2 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
C12 C6 C7 129.3(5) . .
C12 C6 Mo1 72.7(3) . .
C7 C6 Mo1 71.2(3) . .
C12 C6 H6 113.2 . .
C7 C6 H6 113.2 . .
Mo1 C6 H6 113.2 . .
C7A C6A C12A 130.8(5) . .
C7A C6A Mo1 74.3(3) . .
C12A C6A Mo1 73.6(3) . .
C7A C6A H6A 113.3 . .
C12A C6A H6A 113.3 . .
Mo1 C6A H6A 113.3 . .
C8 C7 C6 129.3(5) . .
C8 C7 Mo1 74.6(3) . .
C6 C7 Mo1 73.0(3) . .
C8 C7 H7 114.2 . .
C6 C7 H7 114.2 . .
Mo1 C7 H7 114.2 . .
C6A C7A C8A 126.1(5) . .
C6A C7A Mo1 70.3(3) . .
C8A C7A Mo1 70.6(3) . .
C6A C7A H7A 114.6 . .
C8A C7A H7A 114.6 . .
Mo1 C7A H7A 114.6 . .
C7 C8 C9 126.6(5) . .
C7 C8 Mo1 70.0(3) . .
C9 C8 Mo1 70.8(3) . .
C7 C8 H8 114.2 . .
C9 C8 H8 114.2 . .
Mo1 C8 H8 114.2 . .
C7A C8A C9A 130.0(5) . .
C7A C8A Mo1 73.8(3) . .
C9A C8A Mo1 72.6(3) . .
C7A C8A H8A 113.4 . .
C9A C8A H8A 113.4 . .
Mo1 C8A H8A 113.4 . .
C8 C9 C10 130.4(5) . .
C8 C9 Mo1 73.6(3) . .
C10 C9 Mo1 73.0(3) . .
C8 C9 H9 113.2 . .
C10 C9 H9 113.2 . .
Mo1 C9 H9 113.2 . .
C10A C9A C8A 127.5(5) . .
C10A C9A Mo1 71.3(3) . .
C8A C9A Mo1 71.3(3) . .
C10A C9A H9A 114.2 . .
C8A C9A H9A 114.2 . .
Mo1 C9A H9A 114.2 . .
C11 C10 C9 126.5(5) . .
C11 C10 Mo1 70.6(3) . .
C9 C10 Mo1 71.1(3) . .
C11 C10 H10 114.6 . .
C9 C10 H10 114.6 . .
Mo1 C10 H10 114.6 . .
C9A C10A C11A 128.0(5) . .
C9A C10A Mo1 73.0(3) . .
C11A C10A Mo1 72.0(3) . .
C9A C10A H10A 114.5 . .
C11A C10A H10A 114.5 . .
Mo1 C10A H10A 114.5 . .
C10 C11 C12 129.1(5) . .
C10 C11 Mo1 73.9(3) . .
C12 C11 Mo1 72.6(3) . .
C10 C11 H11 114.1 . .
C12 C11 H11 114.1 . .
Mo1 C11 H11 114.1 . .
C12A C11A C10A 130.0(5) . .
C12A C11A Mo1 73.7(3) . .
C10A C11A Mo1 71.9(3) . .
C12A C11A H11A 113.2 . .
C10A C11A H11A 113.2 . .
Mo1 C11A H11A 113.2 . .
C6 C12 C11 128.4(5) . .
C6 C12 Mo1 72.5(3) . .
C11 C12 Mo1 71.0(3) . .
C6 C12 H12 113.8 . .
C11 C12 H12 113.8 . .
Mo1 C12 H12 113.8 . .
C11A C12A C6A 127.4(5) . .
C11A C12A Mo1 71.3(3) . .
C6A C12A Mo1 70.8(3) . .
C11A C12A H12A 114.1 . .
C6A C12A H12A 114.1 . .
Mo1 C12A H12A 114.1 . .
C22 C21 C26 119.1(2) . .
C22 C21 P1 120.46(18) . .
C26 C21 P1 120.44(19) . .
C21 C22 C23 120.4(2) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C24 C23 C22 120.2(3) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 119.7(2) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.4(3) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C21 120.1(3) . .
C25 C26 H26 119.9 . .
C21 C26 H26 119.9 . .
C36 C31 C32 118.4(2) . .
C36 C31 P1 124.39(19) . .
C32 C31 P1 117.18(18) . .
C33 C32 C31 120.8(2) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C34 C33 C32 120.2(2) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C35 C34 C33 119.7(2) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C34 C35 C36 120.6(3) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C31 C36 C35 120.3(2) . .
C31 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C46 C41 C42 119.0(2) . .
C46 C41 P2 119.85(18) . .
C42 C41 P2 121.09(19) . .
C43 C42 C41 120.7(3) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C44 C43 C42 119.8(3) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C45 C44 C43 119.8(2) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C46 120.5(3) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C45 C46 C41 120.2(2) . .
C45 C46 H46 119.9 . .
C41 C46 H46 119.9 . .
C52 C51 C56 118.4(2) . .
C52 C51 P2 120.79(18) . .
C56 C51 P2 120.67(19) . .
C53 C52 C51 120.7(2) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C54 C53 C52 120.4(3) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C53 C54 C55 119.7(2) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C54 C55 C56 120.1(3) . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C51 120.6(2) . .
C55 C56 H56 119.7 . .
C51 C56 H56 119.7 . .
C3 B1 B3 104.82(18) . 3_756
C3 B1 B5 105.28(18) . .
B3 B1 B5 60.56(15) 3_756 .
C3 B1 B2 59.03(14) . .
B3 B1 B2 107.84(18) 3_756 .
B5 B1 B2 59.65(15) . .
C3 B1 B4 58.77(14) . 3_756
B3 B1 B4 59.58(15) 3_756 3_756
B5 B1 B4 108.23(18) . 3_756
B2 B1 B4 107.90(18) . 3_756
C3 B1 H1 124.4 . .
B3 B1 H1 122.4 3_756 .
B5 B1 H1 122.0 . .
B2 B1 H1 121.7 . .
B4 B1 H1 121.6 3_756 .
C3 B2 B4 105.38(18) . .
C3 B2 B5 105.37(18) . .
B4 B2 B5 60.76(15) . .
C3 B2 B3 58.81(14) . .
B4 B2 B3 59.77(15) . .
B5 B2 B3 108.23(18) . .
C3 B2 B1 58.99(14) . .
B4 B2 B1 108.46(18) . .
B5 B2 B1 59.81(15) . .
B3 B2 B1 107.93(18) . .
C3 B2 H2 124.3 . .
B4 B2 H2 121.9 . .
B5 B2 H2 122.0 . .
B3 B2 H2 121.7 . .
B1 B2 H2 121.5 . .
C3 B3 B1 105.54(18) . 3_756
C3 B3 B4 105.58(17) . .
B1 B3 B4 60.98(15) 3_756 .
C3 B3 B2 59.18(14) . .
B1 B3 B2 108.51(18) 3_756 .
B4 B3 B2 59.66(15) . .
C3 B3 B5 59.07(14) . 3_756
B1 B3 B5 59.90(15) 3_756 3_756
B4 B3 B5 108.81(18) . 3_756
B2 B3 B5 108.45(18) . 3_756
C3 B3 H3 124.1 . .
B1 B3 H3 121.9 3_756 .
B4 B3 H3 121.8 . .
B2 B3 H3 121.4 . .
B5 B3 H3 121.2 3_756 .
C3 B4 B2 105.03(18) 3_756 .
C3 B4 B3 104.79(18) 3_756 .
B2 B4 B3 60.58(15) . .
C3 B4 B5 58.92(14) 3_756 .
B2 B4 B5 59.70(15) . .
B3 B4 B5 108.03(18) . .
C3 B4 B1 58.87(14) 3_756 3_756
B2 B4 B1 108.01(18) . 3_756
B3 B4 B1 59.43(15) . 3_756
B5 B4 B1 107.97(18) . 3_756
C3 B4 H4 124.5 3_756 .
B2 B4 H4 122.2 . .
B3 B4 H4 122.4 . .
B5 B4 H4 121.5 . .
B1 B4 H4 121.7 3_756 .
C3 B5 B2 104.90(18) 3_756 .
C3 B5 B1 105.08(18) 3_756 .
B2 B5 B1 60.54(15) . .
C3 B5 B3 58.84(14) 3_756 3_756
B2 B5 B3 107.74(18) . 3_756
B1 B5 B3 59.54(15) . 3_756
C3 B5 B4 58.90(14) 3_756 .
B2 B5 B4 59.54(15) . .
B1 B5 B4 108.07(18) . .
B3 B5 B4 107.75(18) 3_756 .
C3 B5 H5 124.4 3_756 .
B2 B5 H5 122.4 . .
B1 B5 H5 122.1 . .
B3 B5 H5 121.8 3_756 .
B4 B5 H5 121.6 . .
Cl2 C1S Cl1 112.14(18) . .
Cl2 C1S H1SB 109.2 . .
Cl1 C1S H1SB 109.2 . .
Cl2 C1S H1SA 109.2 . .
Cl1 C1S H1SA 109.2 . .
H1SB C1S H1SA 107.9 . .
Cl3 C2S Cl4 111.69(18) . .
Cl3 C2S H2SA 109.3 . .
Cl4 C2S H2SA 109.3 . .
Cl3 C2S H2SB 109.3 . .
Cl4 C2S H2SB 109.3 . .
H2SA C2S H2SB 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 2.130(2) .
Mo1 C7 2.285(5) .
Mo1 C6A 2.287(5) .
Mo1 C11 2.290(5) .
Mo1 C10A 2.292(6) .
Mo1 C11A 2.293(5) .
Mo1 C8A 2.296(6) .
Mo1 C9 2.309(5) .
Mo1 C6 2.309(5) .
Mo1 C12 2.311(5) .
Mo1 C9A 2.314(6) .
Mo1 C12A 2.324(5) .
Mo1 C10 2.333(5) .
Mo1 C7A 2.338(5) .
Mo1 C8 2.345(5) .
Mo1 P2 2.4622(7) .
Mo1 P1 2.4723(6) .
P1 C21 1.834(2) .
P1 C4 1.837(2) .
P1 C31 1.839(2) .
P2 C51 1.838(2) .
P2 C41 1.839(2) .
P2 C5 1.854(2) .
C1 C2 1.206(3) .
C2 C3 1.449(3) .
C3 B3 1.724(3) .
C3 B4 1.727(3) 3_756
C3 B5 1.728(3) 3_756
C3 B1 1.729(3) .
C3 B2 1.730(3) .
C4 C5 1.523(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C12 1.382(8) .
C6 C7 1.412(8) .
C6 H6 1.0000 .
C6A C7A 1.408(8) .
C6A C12A 1.409(8) .
C6A H6A 1.0000 .
C7 C8 1.410(8) .
C7 H7 1.0000 .
C7A C8A 1.418(8) .
C7A H7A 1.0000 .
C8 C9 1.423(8) .
C8 H8 1.0000 .
C8A C9A 1.427(8) .
C8A H8A 1.0000 .
C9 C10 1.430(8) .
C9 H9 1.0000 .
C9A C10A 1.411(8) .
C9A H9A 1.0000 .
C10 C11 1.409(8) .
C10 H10 1.0000 .
C10A C11A 1.423(8) .
C10A H10A 1.0000 .
C11 C12 1.438(8) .
C11 H11 1.0000 .
C11A C12A 1.388(8) .
C11A H11A 1.0000 .
C12 H12 1.0000 .
C12A H12A 1.0000 .
C21 C22 1.389(4) .
C21 C26 1.397(3) .
C22 C23 1.392(3) .
C22 H22 0.9500 .
C23 C24 1.387(4) .
C23 H23 0.9500 .
C24 C25 1.382(4) .
C24 H24 0.9500 .
C25 C26 1.392(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.394(3) .
C31 C32 1.400(3) .
C32 C33 1.388(3) .
C32 H32 0.9500 .
C33 C34 1.385(4) .
C33 H33 0.9500 .
C34 C35 1.375(4) .
C34 H34 0.9500 .
C35 C36 1.396(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C46 1.394(3) .
C41 C42 1.395(3) .
C42 C43 1.393(4) .
C42 H42 0.9500 .
C43 C44 1.389(4) .
C43 H43 0.9500 .
C44 C45 1.385(4) .
C44 H44 0.9500 .
C45 C46 1.393(3) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C52 1.396(3) .
C51 C56 1.398(3) .
C52 C53 1.390(4) .
C52 H52 0.9500 .
C53 C54 1.385(4) .
C53 H53 0.9500 .
C54 C55 1.386(4) .
C54 H54 0.9500 .
C55 C56 1.396(4) .
C55 H55 0.9500 .
C56 H56 0.9500 .
B1 B3 1.762(4) 3_756
B1 B5 1.768(4) .
B1 B2 1.781(4) .
B1 B4 1.790(4) 3_756
B1 H1 1.1200 .
B2 B4 1.763(4) .
B2 B5 1.765(4) .
B2 B3 1.779(4) .
B2 H2 1.1200 .
B3 B1 1.762(4) 3_756
B3 B4 1.765(4) .
B3 B5 1.780(4) 3_756
B3 H3 1.1200 .
B4 C3 1.727(3) 3_756
B4 B5 1.784(4) .
B4 B1 1.789(4) 3_756
B4 H4 1.1200 .
B5 C3 1.728(3) 3_756
B5 B3 1.780(4) 3_756
B5 H5 1.1200 .
Cl1 C1S 1.764(3) .
Cl2 C1S 1.756(4) .
C1S H1SB 0.9900 .
C1S H1SA 0.9900 .
Cl3 C2S 1.750(4) .
Cl4 C2S 1.759(4) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
