#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008126.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_7008126
loop_
_publ_author_name
'Pérez, Julio'
'Morales, Dolores'
'Nieto, Sonia'
'Riera, Lucía'
'Riera, Víctor'
'Miguel, Daniel'
_publ_section_title
;
 New [Mo(eta3-allyl)(CO)2L3]+ complexes with monodentate or tridentate
 nitrogen-donor ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              884
_journal_page_last               888
_journal_paper_doi               10.1039/b417332e
_journal_year                    2005
_chemical_formula_sum            'C44 H34 B F24 Mo N3 O2'
_chemical_formula_weight         1199.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.224(6)
_cell_length_b                   16.224(6)
_cell_length_c                   15.949(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3636(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17474
_diffrn_reflns_theta_full        23.46
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.655101
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0067(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1093P)²+4.9080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2559
_reflns_number_gt                3425
_reflns_number_total             7015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417332e.txt
_cod_data_source_block           Compound_3_(sn130k)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 
;
_cod_original_sg_symbol_H-M      P3(2)
_cod_database_code               7008126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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 0.14388(9) 0.16962(12) 0.22119(11) 0.1277(7) Uani 1 1 d . . .
C1 C 0.052(2) 0.158(4) 0.144(2) 0.34(3) Uani 1 1 d . . .
O1 O 0.000(2) 0.150(4) 0.095(2) 0.56(5) Uani 1 1 d . . .
C2 C 0.0402(17) 0.062(3) 0.264(4) 0.33(3) Uani 1 1 d . . .
O2 O -0.0215(15) -0.013(2) 0.296(4) 0.57(4) Uani 1 1 d . . .
N1 N 0.2710(16) 0.285(2) 0.1617(16) 0.278(18) Uani 1 1 d . . .
H1A H 0.2516 0.2967 0.1124 0.334 Uiso 1 1 calc R . .
H1B H 0.2888 0.3370 0.1937 0.334 Uiso 1 1 calc R . .
N2 N 0.1833(15) 0.085(2) 0.1422(19) 0.32(2) Uani 1 1 d . . .
H2A H 0.1394 0.0235 0.1513 0.388 Uiso 1 1 calc R . .
H2B H 0.1758 0.0976 0.0888 0.388 Uiso 1 1 calc R . .
N3 N 0.2495(15) 0.1621(14) 0.3017(9) 0.154(7) Uani 1 1 d . . .
H3A H 0.2621 0.2040 0.3436 0.184 Uiso 1 1 calc R . .
H3B H 0.2200 0.1039 0.3252 0.184 Uiso 1 1 calc R . .
C5 C 0.1020(16) 0.2851(17) 0.2336(19) 0.188(11) Uani 1 1 d . . .
H5A H 0.1393 0.3435 0.2021 0.226 Uiso 1 1 calc R . .
H5B H 0.0346 0.2640 0.2363 0.226 Uiso 1 1 calc R . .
C6 C 0.143(3) 0.273(3) 0.3030(18) 0.171(10) Uani 1 1 d . . .
C7 C 0.087(2) 0.197(3) 0.344(2) 0.219(16) Uani 1 1 d . . .
H7A H 0.0201 0.1784 0.3455 0.262 Uiso 1 1 calc R . .
H7B H 0.1111 0.1864 0.3959 0.262 Uiso 1 1 calc R . .
C8 C 0.229(2) 0.352(2) 0.346(2) 0.26(2) Uani 1 1 d . . .
H8A H 0.2854 0.3532 0.3253 0.396 Uiso 1 1 calc R . .
H8B H 0.2243 0.3400 0.4056 0.396 Uiso 1 1 calc R . .
H8C H 0.2327 0.4114 0.3354 0.396 Uiso 1 1 calc R . .
C11 C 0.3624(15) 0.282(3) 0.143(3) 0.30(3) Uani 1 1 d . . .
H11 H 0.4102 0.3365 0.1106 0.362 Uiso 1 1 calc R . .
C12 C 0.333(3) 0.186(4) 0.1032(19) 0.26(3) Uani 1 1 d . . .
H12A H 0.2942 0.1813 0.0549 0.312 Uiso 1 1 calc R . .
H12B H 0.3904 0.1904 0.0814 0.312 Uiso 1 1 calc R . .
C13 C 0.280(2) 0.091(4) 0.147(3) 0.31(3) Uani 1 1 d . . .
H13 H 0.2799 0.0419 0.1117 0.369 Uiso 1 1 calc R . .
C14 C 0.335(2) 0.105(2) 0.216(3) 0.233(16) Uani 1 1 d . . .
H14A H 0.3986 0.1235 0.1982 0.279 Uiso 1 1 calc R . .
H14B H 0.3094 0.0457 0.2464 0.279 Uiso 1 1 calc R . .
C15 C 0.3390(17) 0.1777(14) 0.2723(12) 0.128(6) Uani 1 1 d . . .
H15 H 0.3747 0.1776 0.3218 0.154 Uiso 1 1 calc R . .
C16 C 0.3948(12) 0.2733(18) 0.2332(19) 0.179(10) Uani 1 1 d . . .
H16A H 0.4611 0.2898 0.2309 0.215 Uiso 1 1 calc R . .
H16B H 0.3908 0.3195 0.2689 0.215 Uiso 1 1 calc R . .
B51 B 0.4958(9) -0.0059(9) 0.4146(8) 0.066(3) Uani 1 1 d . . .
C51 C 0.5093(7) 0.1019(8) 0.4241(7) 0.066(3) Uani 1 1 d . . .
C52 C 0.4430(8) 0.1155(8) 0.4698(7) 0.071(3) Uani 1 1 d . . .
H52 H 0.3919 0.0635 0.4954 0.086 Uiso 1 1 calc R . .
C53 C 0.4521(9) 0.2045(9) 0.4776(7) 0.073(3) Uani 1 1 d . . .
C54 C 0.5247(11) 0.2812(10) 0.4389(8) 0.087(4) Uani 1 1 d . . .
H54 H 0.5295 0.3406 0.4430 0.104 Uiso 1 1 calc R . .
C55 C 0.5915(9) 0.2705(8) 0.3936(8) 0.074(3) Uani 1 1 d . . .
C56 C 0.5799(9) 0.1820(10) 0.3880(8) 0.086(4) Uani 1 1 d . . .
H56 H 0.6246 0.1755 0.3565 0.103 Uiso 1 1 calc R . .
C57 C 0.3843(13) 0.2155(13) 0.5243(11) 0.097(4) Uani 1 1 d . . .
C58 C 0.6668(13) 0.3460(13) 0.3538(16) 0.120(6) Uani 1 1 d . . .
C61 C 0.4478(7) -0.0697(8) 0.4986(8) 0.072(3) Uani 1 1 d . . .
C62 C 0.4592(8) -0.0317(8) 0.5790(8) 0.074(3) Uani 1 1 d . . .
H62 H 0.4926 0.0342 0.5841 0.089 Uiso 1 1 calc R . .
C63 C 0.4247(10) -0.0846(9) 0.6519(9) 0.084(4) Uani 1 1 d . . .
C64 C 0.3766(9) -0.1809(10) 0.6464(8) 0.084(4) Uani 1 1 d . . .
H64 H 0.3508 -0.2176 0.6943 0.100 Uiso 1 1 calc R . .
C65 C 0.3660(9) -0.2251(8) 0.5687(8) 0.079(3) Uani 1 1 d . . .
C66 C 0.4013(8) -0.1670(8) 0.4968(8) 0.077(3) Uani 1 1 d . . .
H66 H 0.3924 -0.1967 0.4450 0.092 Uiso 1 1 calc R . .
C67 C 0.428(2) -0.0336(16) 0.7295(10) 0.184(12) Uani 1 1 d . . .
C68 C 0.3138(13) -0.3274(11) 0.5631(11) 0.101(4) Uani 1 1 d . . .
C71 C 0.5957(9) -0.0007(9) 0.4052(7) 0.072(3) Uani 1 1 d . . .
C72 C 0.6063(10) -0.0668(11) 0.3579(9) 0.096(4) Uani 1 1 d . . .
H72 H 0.5549 -0.1132 0.3278 0.116 Uiso 1 1 calc R . .
C73 C 0.6950(12) -0.0640(12) 0.3553(10) 0.096(4) Uani 1 1 d . . .
C74 C 0.7698(11) 0.0009(15) 0.3978(11) 0.105(5) Uani 1 1 d . . .
H74 H 0.8280 0.0033 0.3929 0.126 Uiso 1 1 calc R . .
C75 C 0.7615(10) 0.0655(14) 0.4495(10) 0.099(5) Uani 1 1 d . . .
C76 C 0.6747(9) 0.0643(9) 0.4512(8) 0.082(3) Uani 1 1 d . . .
H76 H 0.6695 0.1087 0.4844 0.098 Uiso 1 1 calc R . .
C77 C 0.700(2) -0.134(2) 0.3010(18) 0.163(10) Uani 1 1 d . . .
C78 C 0.8386(16) 0.135(2) 0.4946(16) 0.153(9) Uani 1 1 d . . .
C81 C 0.4272(8) -0.0515(7) 0.3348(7) 0.068(3) Uani 1 1 d . . .
C82 C 0.3278(8) -0.1047(9) 0.3411(7) 0.078(3) Uani 1 1 d . . .
H82 H 0.2995 -0.1155 0.3937 0.094 Uiso 1 1 calc R . .
C83 C 0.2697(9) -0.1423(10) 0.2693(9) 0.083(3) Uani 1 1 d . . .
C84 C 0.3090(10) -0.1269(10) 0.1919(8) 0.089(4) Uani 1 1 d . . .
H84 H 0.2707 -0.1533 0.1449 0.107 Uiso 1 1 calc R . .
C85 C 0.4072(9) -0.0712(9) 0.1833(8) 0.080(3) Uani 1 1 d . . .
C86 C 0.4623(9) -0.0338(9) 0.2538(8) 0.080(3) Uani 1 1 d . . .
H86 H 0.5274 0.0061 0.2466 0.096 Uiso 1 1 calc R . .
C87 C 0.1667(11) -0.1973(14) 0.2790(12) 0.116(6) Uani 1 1 d . . .
C88 C 0.4438(15) -0.0526(16) 0.1013(13) 0.131(7) Uani 1 1 d . . .
F1 F 0.4144(10) 0.2931(11) 0.5641(12) 0.232(9) Uani 1 1 d . . .
F2 F 0.3196(14) 0.210(2) 0.4897(9) 0.310(16) Uani 1 1 d . . .
F3 F 0.3474(15) 0.1624(13) 0.5856(13) 0.265(11) Uani 1 1 d . . .
F4 F 0.6994(16) 0.4254(11) 0.3845(16) 0.302(15) Uani 1 1 d . . .
F5 F 0.7416(10) 0.3494(11) 0.3421(18) 0.287(13) Uani 1 1 d . . .
F6 F 0.6534(15) 0.363(2) 0.2805(17) 0.343(19) Uani 1 1 d . . .
F7 F 0.4828(16) 0.0495(9) 0.7328(6) 0.239(9) Uani 1 1 d . . .
F8 F 0.3679(13) -0.0775(13) 0.7798(10) 0.213(7) Uani 1 1 d . . .
F9 F 0.4934(15) -0.0550(12) 0.7807(10) 0.219(7) Uani 1 1 d . . .
F10 F 0.2205(9) -0.3644(7) 0.5614(10) 0.177(5) Uani 1 1 d . . .
F11 F 0.3314(8) -0.3613(6) 0.4954(7) 0.153(4) Uani 1 1 d . . .
F12 F 0.3281(9) -0.3706(6) 0.6230(7) 0.162(5) Uani 1 1 d . . .
F13 F 0.6294(13) -0.2048(15) 0.2795(19) 0.315(17) Uani 1 1 d . . .
F14 F 0.7523(14) -0.1674(13) 0.3364(11) 0.225(7) Uani 1 1 d . . .
F15 F 0.7564(19) -0.0944(14) 0.2394(11) 0.266(11) Uani 1 1 d . . .
F16 F 0.8565(18) 0.1003(16) 0.5638(14) 0.304(13) Uani 1 1 d . . .
F17 F 0.8299(11) 0.1995(16) 0.5356(15) 0.250(10) Uani 1 1 d . . .
F18 F 0.9133(12) 0.1795(17) 0.4658(11) 0.291(13) Uani 1 1 d . . .
F19 F 0.1385(7) -0.2488(9) 0.3498(7) 0.166(5) Uani 1 1 d . . .
F20 F 0.1235(6) -0.2609(9) 0.2236(7) 0.156(4) Uani 1 1 d . . .
F21 F 0.1272(7) -0.1471(8) 0.2826(15) 0.256(10) Uani 1 1 d . . .
F22 F 0.466(2) 0.0278(17) 0.0743(11) 0.309(15) Uani 1 1 d . . .
F23 F 0.5291(13) -0.036(2) 0.0949(8) 0.289(14) Uani 1 1 d . . .
F24 F 0.4026(9) -0.1039(13) 0.0425(7) 0.240(10) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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
C2 Mo1 C1 81(2) . . ?
C2 Mo1 C6 98.9(17) . . ?
C1 Mo1 C6 99.5(14) . . ?
C2 Mo1 N2 91.9(16) . . ?
C1 Mo1 N2 91.3(12) . . ?
C6 Mo1 N2 165.8(10) . . ?
C2 Mo1 N1 172.8(16) . . ?
C1 Mo1 N1 99.4(18) . . ?
C6 Mo1 N1 88.2(15) . . ?
N2 Mo1 N1 80.9(13) . . ?
C2 Mo1 N3 95.6(18) . . ?
C1 Mo1 N3 170.2(14) . . ?
C6 Mo1 N3 90.0(8) . . ?
N2 Mo1 N3 79.6(9) . . ?
N1 Mo1 N3 82.7(7) . . ?
C2 Mo1 C5 103.8(13) . . ?
C1 Mo1 C5 66.2(15) . . ?
C6 Mo1 C5 35.3(9) . . ?
N2 Mo1 C5 149.6(13) . . ?
N1 Mo1 C5 82.8(10) . . ?
N3 Mo1 C5 123.5(8) . . ?
C2 Mo1 C7 66.7(17) . . ?
C1 Mo1 C7 101.9(12) . . ?
C6 Mo1 C7 33.3(11) . . ?
N2 Mo1 C7 152.3(15) . . ?
N1 Mo1 C7 120.0(14) . . ?
N3 Mo1 C7 85.0(10) . . ?
C5 Mo1 C7 57.2(11) . . ?
O1 C1 Mo1 177(3) . . ?
O2 C2 Mo1 172(4) . . ?
C11 N1 Mo1 124.5(15) . . ?
C13 N2 Mo1 123.0(15) . . ?
C15 N3 Mo1 123.6(11) . . ?
C6 C5 Mo1 65.5(13) . . ?
C7 C6 C5 113(3) . . ?
C7 C6 C8 119(3) . . ?
C5 C6 C8 124(3) . . ?
C7 C6 Mo1 81(2) . . ?
C5 C6 Mo1 79.1(16) . . ?
C8 C6 Mo1 125(2) . . ?
C6 C7 Mo1 66.1(17) . . ?
C12 C11 N1 107(3) . . ?
C12 C11 C16 104(2) . . ?
N1 C11 C16 101(3) . . ?
C13 C12 C11 126(3) . . ?
C14 C13 C12 102(3) . . ?
C14 C13 N2 128(3) . . ?
C12 C13 N2 95(5) . . ?
C13 C14 C15 114(3) . . ?
N3 C15 C14 115(2) . . ?
N3 C15 C16 111.0(16) . . ?
C14 C15 C16 110(2) . . ?
C15 C16 C11 115.1(19) . . ?
C71 B51 C81 113.8(10) . . ?
C71 B51 C61 105.2(9) . . ?
C81 B51 C61 110.9(9) . . ?
C71 B51 C51 111.1(9) . . ?
C81 B51 C51 104.7(9) . . ?
C61 B51 C51 111.2(9) . . ?
C56 C51 C52 114.6(11) . . ?
C56 C51 B51 125.0(11) . . ?
C52 C51 B51 120.4(9) . . ?
C53 C52 C51 121.4(11) . . ?
C54 C53 C52 120.3(11) . . ?
C54 C53 C57 119.8(13) . . ?
C52 C53 C57 119.8(13) . . ?
C53 C54 C55 119.9(12) . . ?
C56 C55 C58 120.1(14) . . ?
C56 C55 C54 117.7(12) . . ?
C58 C55 C54 122.1(14) . . ?
C55 C56 C51 126.1(13) . . ?
F2 C57 F3 103(2) . . ?
F2 C57 F1 101.2(17) . . ?
F3 C57 F1 96.1(16) . . ?
F2 C57 C53 118.6(15) . . ?
F3 C57 C53 117.7(14) . . ?
F1 C57 C53 116.8(16) . . ?
F5 C58 F4 97(2) . . ?
F5 C58 F6 97(2) . . ?
F4 C58 F6 100(2) . . ?
F5 C58 C55 122.7(18) . . ?
F4 C58 C55 118(2) . . ?
F6 C58 C55 117(2) . . ?
C66 C61 C62 113.8(11) . . ?
C66 C61 B51 121.8(11) . . ?
C62 C61 B51 124.0(10) . . ?
C63 C62 C61 125.1(11) . . ?
C64 C63 C62 118.7(12) . . ?
C64 C63 C67 122.6(13) . . ?
C62 C63 C67 117.8(13) . . ?
C63 C64 C65 120.0(12) . . ?
C64 C65 C66 118.2(11) . . ?
C64 C65 C68 119.7(12) . . ?
C66 C65 C68 121.9(13) . . ?
C61 C66 C65 124.0(11) . . ?
F8 C67 F7 125(3) . . ?
F8 C67 C63 116.3(17) . . ?
F7 C67 C63 117.9(18) . . ?
F8 C67 F9 87.4(16) . . ?
F7 C67 F9 91(2) . . ?
C63 C67 F9 99(2) . . ?
F12 C68 F11 104.5(14) . . ?
F12 C68 F10 104.4(14) . . ?
F11 C68 F10 103.5(15) . . ?
F12 C68 C65 115.1(14) . . ?
F11 C68 C65 114.2(13) . . ?
F10 C68 C65 113.9(14) . . ?
C72 C71 C76 116.6(12) . . ?
C72 C71 B51 121.8(12) . . ?
C76 C71 B51 121.3(11) . . ?
C71 C72 C73 120.4(14) . . ?
C74 C73 C72 121.4(15) . . ?
C74 C73 C77 122(2) . . ?
C72 C73 C77 116(2) . . ?
C73 C74 C75 120.4(14) . . ?
C74 C75 C78 121.9(18) . . ?
C74 C75 C76 118.5(15) . . ?
C78 C75 C76 119(2) . . ?
C71 C76 C75 122.6(14) . . ?
F13 C77 F15 111(3) . . ?
F13 C77 F14 103(2) . . ?
F15 C77 F14 95.0(19) . . ?
F13 C77 C73 121(2) . . ?
F15 C77 C73 111(2) . . ?
F14 C77 C73 111(3) . . ?
F18 C78 F17 101(3) . . ?
F18 C78 F16 102(2) . . ?
F17 C78 F16 93(2) . . ?
F18 C78 C75 123(2) . . ?
F17 C78 C75 119.6(18) . . ?
F16 C78 C75 113(3) . . ?
C86 C81 C82 115.1(11) . . ?
C86 C81 B51 121.7(10) . . ?
C82 C81 B51 123.0(10) . . ?
C81 C82 C83 121.4(11) . . ?
C84 C83 C82 120.5(12) . . ?
C84 C83 C87 120.0(14) . . ?
C82 C83 C87 119.5(13) . . ?
C83 C84 C85 119.3(13) . . ?
C86 C85 C84 119.2(11) . . ?
C86 C85 C88 123.8(14) . . ?
C84 C85 C88 117.0(14) . . ?
C85 C86 C81 124.3(12) . . ?
F21 C87 F20 107.6(18) . . ?
F21 C87 F19 103.8(16) . . ?
F20 C87 F19 101.6(16) . . ?
F21 C87 C83 113.9(16) . . ?
F20 C87 C83 115.0(14) . . ?
F19 C87 C83 113.6(16) . . ?
F24 C88 F22 103(2) . . ?
F24 C88 F23 104(2) . . ?
F22 C88 F23 92.4(19) . . ?
F24 C88 C85 123.1(17) . . ?
F22 C88 C85 115(2) . . ?
F23 C88 C85 115(2) . . ?
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
Mo1 C2 1.85(4) . ?
Mo1 C1 1.86(3) . ?
Mo1 C6 2.13(2) . ?
Mo1 N2 2.18(2) . ?
Mo1 N1 2.19(2) . ?
Mo1 N3 2.192(16) . ?
Mo1 C5 2.30(2) . ?
Mo1 C7 2.30(3) . ?
C1 O1 1.12(3) . ?
C2 O2 1.24(5) . ?
N1 C11 1.54(4) . ?
N2 C13 1.52(4) . ?
N3 C15 1.42(2) . ?
C5 C6 1.35(3) . ?
C6 C7 1.28(4) . ?
C6 C8 1.51(4) . ?
C11 C12 1.52(6) . ?
C11 C16 1.57(5) . ?
C12 C13 1.51(6) . ?
C13 C14 1.36(5) . ?
C14 C15 1.45(3) . ?
C15 C16 1.49(3) . ?
B51 C71 1.586(18) . ?
B51 C81 1.608(18) . ?
B51 C61 1.633(18) . ?
B51 C51 1.658(17) . ?
C51 C56 1.359(16) . ?
C51 C52 1.405(16) . ?
C52 C53 1.382(16) . ?
C53 C54 1.360(18) . ?
C53 C57 1.411(19) . ?
C54 C55 1.383(18) . ?
C55 C56 1.355(17) . ?
C55 C58 1.38(2) . ?
C57 F2 1.151(17) . ?
C57 F3 1.242(19) . ?
C57 F1 1.270(18) . ?
C58 F5 1.20(2) . ?
C58 F4 1.22(2) . ?
C58 F6 1.24(3) . ?
C61 C66 1.369(16) . ?
C61 C62 1.394(16) . ?
C62 C63 1.385(17) . ?
C63 C64 1.357(18) . ?
C63 C67 1.48(3) . ?
C64 C65 1.399(17) . ?
C65 C66 1.411(16) . ?
C65 C68 1.440(18) . ?
C67 F8 1.18(2) . ?
C67 F7 1.189(19) . ?
C67 F9 1.52(3) . ?
C68 F12 1.273(17) . ?
C68 F11 1.307(17) . ?
C68 F10 1.321(19) . ?
C71 C72 1.391(18) . ?
C71 C76 1.394(17) . ?
C72 C73 1.42(2) . ?
C73 C74 1.33(2) . ?
C73 C77 1.46(3) . ?
C74 C75 1.39(2) . ?
C75 C78 1.39(3) . ?
C75 C76 1.400(19) . ?
C77 F13 1.19(3) . ?
C77 F15 1.28(2) . ?
C77 F14 1.34(3) . ?
C78 F18 1.15(2) . ?
C78 F17 1.30(3) . ?
C78 F16 1.33(3) . ?
C81 C86 1.382(16) . ?
C81 C82 1.401(16) . ?
C82 C83 1.414(17) . ?
C83 C84 1.355(17) . ?
C83 C87 1.456(19) . ?
C84 C85 1.391(18) . ?
C85 C86 1.374(17) . ?
C85 C88 1.41(2) . ?
C87 F21 1.26(2) . ?
C87 F20 1.269(17) . ?
C87 F19 1.34(2) . ?
C88 F24 1.21(2) . ?
C88 F22 1.25(3) . ?
C88 F23 1.28(2) . ?
