#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:55:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178673 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/84/4078406.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_4078406
loop_
_publ_author_name
'Fettinger, James C.'
'Kraatz, Heinz-Bernard'
'Poli, Rinaldo'
'Quadrelli, Elsje Alessandra'
'Torralba, Raymund C.'
_publ_section_title
;
 Electrophilic Addition vs Electron Transfer for the Interaction of
 Ag+with Molybdenum(II) Hydrides. 1. Reaction with CpMoH(PMe3)3and the
 Mechanism of Decomposition of [CpMoH(PMe3)3]+
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5767
_journal_paper_doi               10.1021/om9805786
_journal_volume                  17
_journal_year                    1998
_chemical_formula_sum            'C18 H39 B2 F8 Mo N2 P3'
_chemical_formula_weight         645.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.263(2)
_cell_length_b                   14.663(2)
_cell_length_c                   7.9793(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      16.15
_cell_measurement_theta_min      10.00
_cell_volume                     2838.8(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction
'XCAD4 (Harms, 1993), SHELXTL (Sheldrick, 1994)''
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10283
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_correction_T_min  0.7430
_exptl_absorpt_correction_type   'empirical (SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_obs          0.0391
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0809
_refine_ls_wR_factor_obs         0.0692
_reflns_number_observed          1889
_reflns_number_total             2624
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om9805786.cif
_cod_data_source_block           UM375
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0277P)^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^)+(0.0277P)^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_sg_symbol_H-M      Pnma
_cod_database_code               4078406
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.36615(2) 0.7500 0.17730(6) 0.01525(13) Uani 1 d S .
H1A H 0.3608(24) 0.7500 -0.0233(79) 0.057(19) Uiso 1 d S .
P1 P 0.45592(6) 0.7500 0.0299(2) 0.0328(4) Uani 1 d S .
P2 P 0.34786(4) 0.59044(7) 0.07754(14) 0.0281(3) Uani 1 d . .
CNT C 0.3828(11) 0.7500 0.4202(13) 0.000 Uiso 0.00 d SP 1
C1 C 0.4303(8) 0.7500 0.3896(22) 0.047(5) Uani 0.57 d SPU 1
H1 H 0.4686(8) 0.7500 0.3648(22) 0.057 Uiso 0.57 calc SPR 1
C2 C 0.3987(5) 0.6730(8) 0.4102(14) 0.034(3) Uani 0.57 d PU 1
H2 H 0.4109(5) 0.6116(8) 0.4025(14) 0.041 Uiso 0.57 calc PR 1
C3 C 0.3433(4) 0.7032(7) 0.4455(12) 0.017(2) Uani 0.57 d PU 1
H3 H 0.3123(4) 0.6651(7) 0.4652(12) 0.020 Uiso 0.57 calc PR 1
CNT2 C 0.3822(12) 0.7500 0.4188(15) 0.000 Uiso 0.00 d SP 2
C4 C 0.3337(12) 0.7500 0.4520(36) 0.058(9) Uani 0.43 d SPU 2
H4 H 0.2954(12) 0.7500 0.4766(36) 0.069 Uiso 0.43 calc SPR 2
C5 C 0.3677(7) 0.6735(12) 0.4301(18) 0.035(4) Uani 0.43 d PU 2
H5 H 0.3565(7) 0.6117(12) 0.4400(18) 0.042 Uiso 0.43 calc PR 2
C6 C 0.4210(6) 0.7036(9) 0.3911(18) 0.023(3) Uani 0.43 d PU 2
H6 H 0.4518(6) 0.6657(9) 0.3685(18) 0.027 Uiso 0.43 calc PR 2
N7 N 0.2787(2) 0.7500 0.1387(6) 0.0295(12) Uani 1 d S .
C7 C 0.2330(3) 0.7500 0.1288(8) 0.067(3) Uani 1 d S .
C8 C 0.1741(3) 0.7115(6) 0.1152(12) 0.039(2) Uani 0.50 d P .
H8A H 0.1486(4) 0.7515(20) 0.1758(54) 0.058 Uiso 1 calc SR .
H8B H 0.1730(5) 0.6503(16) 0.1642(58) 0.058 Uiso 0.50 calc PR .
H8C H 0.1633(9) 0.7084(32) -0.0030(12) 0.058 Uiso 0.50 calc PR .
C9 C 0.5079(4) 0.6634(6) 0.1233(12) 0.038(2) Uani 0.50 d P .
H9A H 0.4908(8) 0.6030(10) 0.1288(65) 0.057 Uiso 0.50 calc PR .
H9B H 0.5185(18) 0.6829(21) 0.2363(29) 0.057 Uiso 0.50 calc PR .
H9C H 0.5408(10) 0.6606(29) 0.0520(39) 0.057 Uiso 0.50 calc PR .
C10 C 0.4533(3) 0.6981(5) -0.1869(10) 0.036(2) Uani 0.50 d P .
H10A H 0.4332(16) 0.7390(15) -0.2624(16) 0.055 Uiso 0.50 calc PR .
H10B H 0.4345(17) 0.6391(15) -0.1819(13) 0.055 Uiso 0.50 calc PR .
H10C H 0.4909(3) 0.6895(29) -0.2288(26) 0.055 Uiso 0.50 calc PR .
C11 C 0.4970(4) 0.8406(6) 0.0032(13) 0.030(2) Uani 0.50 d P .
H11A H 0.5020(18) 0.8718(22) 0.1108(18) 0.044 Uiso 0.50 calc PR .
H11B H 0.4802(11) 0.8826(18) -0.0775(52) 0.044 Uiso 0.50 calc PR .
H11C H 0.5329(8) 0.8204(7) -0.0391(65) 0.044 Uiso 0.50 calc PR .
C12 C 0.3210(2) 0.5857(3) -0.1330(6) 0.060(2) Uani 1 d . .
H12A H 0.3485(6) 0.6101(21) -0.2111(7) 0.091 Uiso 1 calc R .
H12B H 0.2873(8) 0.6223(19) -0.1399(12) 0.091 Uiso 1 calc R .
H12C H 0.3127(13) 0.5223(4) -0.1623(16) 0.091 Uiso 1 calc R .
C13 C 0.4009(2) 0.5027(3) 0.0729(6) 0.0438(13) Uani 1 d . .
H13A H 0.4214(8) 0.5036(13) 0.1787(16) 0.066 Uiso 1 calc R .
H13B H 0.4262(7) 0.5145(12) -0.0204(23) 0.066 Uiso 1 calc R .
H13C H 0.3836(2) 0.4429(3) 0.0581(37) 0.066 Uiso 1 calc R .
C14 C 0.2949(2) 0.5332(3) 0.1995(7) 0.058(2) Uani 1 d . .
H14A H 0.3092(5) 0.5191(20) 0.3113(16) 0.087 Uiso 1 calc R .
H14B H 0.2842(10) 0.4765(12) 0.1431(22) 0.087 Uiso 1 calc R .
H14C H 0.2626(6) 0.5731(10) 0.2098(36) 0.087 Uiso 1 calc R .
B1 B 0.1886(3) 0.7500 -0.4231(10) 0.036(2) Uani 1 d S .
F1 F 0.2119(2) 0.7500 -0.2708(7) 0.115(2) Uani 1 d S .
F2 F 0.1328(2) 0.7500 -0.4140(7) 0.093(2) Uani 1 d S .
F3 F 0.20546(13) 0.8260(2) -0.5106(4) 0.0651(9) Uani 1 d . .
B2 B 0.5529(4) 0.5429(7) 0.4430(13) 0.033(2) Uani 0.50 d P 1
F5 F 0.5344(3) 0.4925(4) 0.3111(8) 0.070(2) Uani 0.50 d P 1
F6 F 0.5205(2) 0.5238(4) 0.5805(7) 0.062(2) Uani 0.50 d P 1
F7 F 0.5504(2) 0.6358(3) 0.4037(8) 0.052(2) Uani 0.50 d P 1
F8 F 0.6067(3) 0.5208(4) 0.4776(13) 0.053(2) Uani 0.50 d P 1
N31A N 0.6398(29) 0.5558(54) 0.4657(57) 0.094(25) Uani 0.22 d PD 3
C31A C 0.6009(5) 0.5995(7) 0.4944(15) 0.058(3) Uani 0.22 d PD 3
C32A C 0.5644(4) 0.6602(6) 0.5806(12) 0.041(2) Uani 0.22 d P 3
H32A H 0.5323(24) 0.6262(17) 0.6209(133) 0.062 Uiso 0.22 calc PR 3
H32B H 0.5523(40) 0.7084(47) 0.5038(44) 0.062 Uiso 0.22 calc PR 3
H32C H 0.5837(16) 0.6876(64) 0.6761(91) 0.062 Uiso 0.22 calc PR 3
N31B N 0.6246(23) 0.5519(39) 0.4056(40) 0.068(11) Uani 0.28 d PD 4
C31B C 0.6009(5) 0.5995(7) 0.4944(15) 0.058(3) Uani 0.28 d PD 4
C32B C 0.5644(4) 0.6602(6) 0.5806(12) 0.041(2) Uani 0.28 d P 4
H32D H 0.5761(29) 0.7233(14079) 0.5614(13906) 0.062 Uiso 0.28 calc PR 4
H32E H 0.5654(50) 0.6470(18812) 0.7010(13637) 0.062 Uiso 0.28 calc PR 4
H32F H 0.5268(36) 0.6518(2930) 0.5385(13466) 0.062 Uiso 0.28 calc PR 4
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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
CNT2 Mo1 N7 109.7(8) . .
CNT Mo1 N7 110.1(8) . .
CNT2 Mo1 C6 31.4(7) . 7_575
N7 Mo1 C6 133.5(4) . 7_575
CNT2 Mo1 C6 31.4(7) . .
N7 Mo1 C6 133.5(4) . .
C6 Mo1 C6 34.9(6) 7_575 .
CNT Mo1 C1 30.8(8) . .
N7 Mo1 C1 140.8(5) . .
CNT2 Mo1 C5 30.7(5) . 7_575
N7 Mo1 C5 98.2(4) . 7_575
C6 Mo1 C5 35.6(5) 7_575 7_575
C6 Mo1 C5 58.6(5) . 7_575
CNT2 Mo1 C5 30.7(5) . .
N7 Mo1 C5 98.2(4) . .
C6 Mo1 C5 58.6(5) 7_575 .
C6 Mo1 C5 35.6(5) . .
C5 Mo1 C5 58.2(9) 7_575 .
CNT Mo1 C2 31.1(4) . 7_575
N7 Mo1 C2 116.9(3) . 7_575
C1 Mo1 C2 34.7(4) . 7_575
CNT Mo1 C2 31.1(4) . .
N7 Mo1 C2 116.9(3) . .
C1 Mo1 C2 34.7(4) . .
C2 Mo1 C2 58.5(6) 7_575 .
CNT Mo1 C3 31.1(6) . 7_575
N7 Mo1 C3 84.0(3) . 7_575
C1 Mo1 C3 58.7(5) . 7_575
C2 Mo1 C3 36.3(4) 7_575 7_575
C2 Mo1 C3 58.9(4) . 7_575
CNT Mo1 C3 31.1(6) . .
N7 Mo1 C3 84.0(3) . .
C1 Mo1 C3 58.7(5) . .
C2 Mo1 C3 58.9(4) 7_575 .
C2 Mo1 C3 36.3(4) . .
C3 Mo1 C3 34.5(5) 7_575 .
CNT2 Mo1 C4 31.2(10) . .
N7 Mo1 C4 78.5(7) . .
C6 Mo1 C4 59.4(8) 7_575 .
C6 Mo1 C4 59.4(8) . .
C5 Mo1 C4 35.2(5) 7_575 .
C5 Mo1 C4 35.2(5) . .
CNT2 Mo1 P1 106.9(8) . .
CNT Mo1 P1 106.6(8) . .
N7 Mo1 P1 143.36(13) . .
C6 Mo1 P1 80.9(4) 7_575 .
C6 Mo1 P1 80.9(4) . .
C1 Mo1 P1 75.8(5) . .
C5 Mo1 P1 113.6(4) 7_575 .
C5 Mo1 P1 113.6(4) . .
C2 Mo1 P1 94.7(3) 7_575 .
C2 Mo1 P1 94.7(3) . .
C3 Mo1 P1 130.6(2) 7_575 .
C3 Mo1 P1 130.6(2) . .
C4 Mo1 P1 138.1(7) . .
CNT2 Mo1 P2 110.23(10) . .
CNT Mo1 P2 110.27(9) . .
N7 Mo1 P2 77.26(5) . .
C6 Mo1 P2 128.4(3) 7_575 .
C6 Mo1 P2 93.6(3) . .
C1 Mo1 P2 110.67(5) . .
C5 Mo1 P2 137.1(4) 7_575 .
C5 Mo1 P2 80.0(4) . .
C2 Mo1 P2 140.3(3) 7_575 .
C2 Mo1 P2 82.0(3) . .
C3 Mo1 P2 121.8(2) 7_575 .
C3 Mo1 P2 88.6(2) . .
C4 Mo1 P2 103.8(2) . .
P1 Mo1 P2 90.28(3) . .
CNT2 Mo1 H1A 173.2(23) . .
CNT Mo1 H1A 172.9(22) . .
N7 Mo1 H1A 77.1(21) . .
C6 Mo1 H1A 142.9(19) 7_575 .
C6 Mo1 H1A 142.9(19) . .
C1 Mo1 H1A 142.1(22) . .
C5 Mo1 H1A 150.7(5) 7_575 .
C5 Mo1 H1A 150.7(5) . .
C2 Mo1 H1A 145.9(11) 7_575 .
C2 Mo1 H1A 145.9(11) . .
C3 Mo1 H1A 154.4(15) 7_575 .
C3 Mo1 H1A 154.4(15) . .
C4 Mo1 H1A 155.6(22) . .
P1 Mo1 H1A 66.3(21) . .
P2 Mo1 H1A 70.7(3) . .
C11 P1 C11 105.0(6) . 7_575
C11 P1 C10 102.9(4) . .
C11 P1 C10 65.5(4) 7_575 .
C11 P1 C10 65.5(4) . 7_575
C11 P1 C10 102.9(4) 7_575 7_575
C10 P1 C10 47.4(5) . 7_575
C11 P1 C9 30.9(4) . 7_575
C11 P1 C9 100.4(4) 7_575 7_575
C10 P1 C9 129.6(4) . 7_575
C10 P1 C9 96.3(4) 7_575 7_575
C11 P1 C9 100.4(4) . .
C11 P1 C9 30.9(4) 7_575 .
C10 P1 C9 96.3(4) . .
C10 P1 C9 129.6(4) 7_575 .
C9 P1 C9 81.8(6) 7_575 .
C11 P1 Mo1 125.8(3) . .
C11 P1 Mo1 125.8(3) 7_575 .
C10 P1 Mo1 113.9(2) . .
C10 P1 Mo1 113.9(2) 7_575 .
C9 P1 Mo1 112.9(3) 7_575 .
C9 P1 Mo1 112.9(3) . .
C12 P2 C14 103.0(3) . .
C12 P2 C13 102.1(2) . .
C14 P2 C13 100.6(2) . .
C12 P2 Mo1 113.3(2) . .
C14 P2 Mo1 112.7(2) . .
C13 P2 Mo1 122.68(15) . .
CNT2 CNT Mo1 43.4(100) . .
C2 C1 C2 110.4(16) . 7_575
C2 C1 Mo1 73.2(9) . .
C2 C1 Mo1 73.2(9) 7_575 .
C2 C1 H1 124.8(8) . .
C2 C1 H1 124.8(8) 7_575 .
Mo1 C1 H1 120.5(5) . .
C1 C2 C3 106.9(11) . .
C1 C2 Mo1 72.2(9) . .
C3 C2 Mo1 71.9(6) . .
C1 C2 H2 126.6(8) . .
C3 C2 H2 126.6(6) . .
Mo1 C2 H2 121.2(3) . .
C3 C3 C2 107.9(6) 7_575 .
C3 C3 Mo1 72.8(2) 7_575 .
C2 C3 Mo1 71.8(6) . .
C3 C3 H3 126.043(8) 7_575 .
C2 C3 H3 126.0(6) . .
Mo1 C3 H3 121.2(2) . .
CNT CNT2 Mo1 136.3(100) . .
C5 C4 C5 106.1(23) 7_575 .
C5 C4 Mo1 71.6(13) 7_575 .
C5 C4 Mo1 71.6(14) . .
C5 C4 H4 127.0(11) 7_575 .
C5 C4 H4 127.0(11) . .
Mo1 C4 H4 121.7(7) . .
C6 C5 C4 108.6(16) . .
C6 C5 Mo1 70.6(9) . .
C4 C5 Mo1 73.2(14) . .
C6 C5 H5 125.7(9) . .
C4 C5 H5 125.7(11) . .
Mo1 C5 H5 122.2(4) . .
C6 C6 C5 108.4(9) 7_575 .
C6 C6 Mo1 72.5(3) 7_575 .
C5 C6 Mo1 73.8(9) . .
C6 C6 H6 125.81(2) 7_575 .
C5 C6 H6 125.8(9) . .
Mo1 C6 H6 119.7(4) . .
C7 N7 Mo1 175.8(5) . .
N7 C7 C8 158.5(3) . .
N7 C7 C8 158.5(3) . 7_575
C8 C7 C8 43.0(6) . 7_575
C7 C8 H8A 109.5(4) . .
C7 C8 H8B 109.5(3) . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5(4) . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
P1 C9 H9A 109.5(3) . .
P1 C9 H9B 109.5(3) . .
H9A C9 H9B 109.5 . .
P1 C9 H9C 109.5(3) . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
P1 C10 H10A 109.5(3) . .
P1 C10 H10B 109.5(2) . .
H10A C10 H10B 109.5 . .
P1 C10 H10C 109.5(2) . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
P1 C11 H11A 109.5(4) . .
P1 C11 H11B 109.5(3) . .
H11A C11 H11B 109.5 . .
P1 C11 H11C 109.5(3) . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
P2 C12 H12A 109.5(2) . .
P2 C12 H12B 109.5(2) . .
H12A C12 H12B 109.5 . .
P2 C12 H12C 109.5(2) . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
P2 C13 H13A 109.5(2) . .
P2 C13 H13B 109.47(15) . .
H13A C13 H13B 109.5 . .
P2 C13 H13C 109.47(14) . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
P2 C14 H14A 109.5(2) . .
P2 C14 H14B 109.5(2) . .
H14A C14 H14B 109.5 . .
P2 C14 H14C 109.5(2) . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
F1 B1 F2 111.9(7) . .
F1 B1 F3 109.5(4) . 7_575
F2 B1 F3 108.9(4) . 7_575
F1 B1 F3 109.5(4) . .
F2 B1 F3 108.9(4) . .
F3 B1 F3 108.1(6) 7_575 .
F5 B2 F8 109.9(9) . .
F5 B2 F6 108.4(8) . .
F8 B2 F6 109.5(9) . .
F5 B2 F7 109.9(8) . .
F8 B2 F7 108.4(8) . .
F6 B2 F7 110.6(8) . .
B2 F5 F6 86.4(6) . 5_666
B2 F6 F5 158.8(7) . 5_666
B2 F6 F6 79.8(6) . 5_666
F5 F6 F6 82.4(4) 5_666 5_666
N31A C31A C32A 159.9(34) . .
C31A C32A H32A 109.5(6) . .
C31A C32A H32B 109.5(6) . .
H32A C32A H32B 109.5 . .
C31A C32A H32C 109.5(7) . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
N31B C31B C32B 169.6(28) . .
C31B C32B H32D 109.5(100) . .
C31B C32B H32E 109.5(100) . .
H32D C32B H32E 109.5(100) . .
C31B C32B H32F 109.5(100) . .
H32D C32B H32F 109.5(100) . .
H32E C32B H32F 109.5(100) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 CNT2 1.966(13) .
Mo1 CNT 1.980(11) .
Mo1 N7 2.144(5) .
Mo1 C6 2.267(15) 7_575
Mo1 C6 2.267(15) .
Mo1 C1 2.30(2) .
Mo1 C5 2.308(15) 7_575
Mo1 C5 2.308(15) .
Mo1 C2 2.313(11) 7_575
Mo1 C2 2.313(11) .
Mo1 C3 2.314(9) 7_575
Mo1 C3 2.314(9) .
Mo1 C4 2.33(3) .
Mo1 P1 2.476(2) .
Mo1 P2 2.5108(11) .
Mo1 H1A 1.61(6) .
P1 C11 1.675(8) .
P1 C11 1.675(8) 7_575
P1 C10 1.891(8) .
P1 C10 1.891(8) 7_575
P1 C9 1.939(9) 7_575
P1 C9 1.939(9) .
P2 C12 1.803(5) .
P2 C14 1.818(4) .
P2 C13 1.819(4) .
CNT CNT2 0.02(3) .
C1 C2 1.38(2) .
C1 C2 1.38(2) 7_575
C1 H1 0.95 .
C2 C3 1.443(15) .
C2 H2 0.95 .
C3 C3 1.37(2) 7_575
C3 H3 0.95 .
C4 C5 1.40(2) 7_575
C4 C5 1.40(2) .
C4 H4 0.95 .
C5 C6 1.40(2) .
C5 H5 0.95 .
C6 C6 1.36(3) 7_575
C6 H6 0.95 .
N7 C7 1.111(7) .
C7 C8 1.540(9) .
C7 C8 1.540(9) 7_575
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
B1 F1 1.341(9) .
B1 F2 1.356(8) .
B1 F3 1.376(5) 7_575
B1 F3 1.376(5) .
B2 F5 1.363(11) .
B2 F8 1.374(13) .
B2 F6 1.379(11) .
B2 F7 1.398(11) .
F5 F6 1.605(7) 5_666
F6 F5 1.605(7) 5_666
F6 F6 1.767(11) 5_666
N31A C31A 1.16(3) .
C31A C32A 1.433(14) .
C32A H32A 0.98 .
C32A H32B 0.98 .
C32A H32C 0.98 .
N31B C31B 1.15(2) .
C31B C32B 1.433(14) .
C32B H32D 0.98(1000) .
C32B H32E 0.98(1000) .
C32B H32F 0.98(1000) .
