#------------------------------------------------------------------------------
#$Date: 2016-09-07 18:09:47 +0300 (Wed, 07 Sep 2016) $
#$Revision: 186257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/66/4086601.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_4086601
loop_
_publ_author_name
'Robinson, Thomas P.'
'Johnson, Andrew L.'
'Raithby, Paul R.'
'Kociok-Kohn, Gabriele'
_publ_section_title
;
 N-Heterocyclic Carbene Adducts of Molybdenum Tetracarboxylate Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2494
_journal_paper_doi               10.1021/acs.organomet.6b00386
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C26 H32 F12 Mo2 N4 O8'
_chemical_formula_weight         948.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.405(5)
_cell_angle_beta                 106.754(5)
_cell_angle_gamma                91.534(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3739(6)
_cell_length_b                   12.0093(7)
_cell_length_c                   13.5043(8)
_cell_measurement_reflns_used    15978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      3.167
_cell_volume                     1765.44(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa CCD Diffractometer'
_diffrn_measurement_method       'omega and phi 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  0.0314
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         3.167
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8722
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0492
_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)+(0.0476P)²+5.4965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6803
_reflns_number_total             8722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00386_si_002.cif
_cod_data_source_block           '[Mo2(OTFA)4](L3)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086597--4086604.cif.
;
_cod_database_code               4086601
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.55202(3) 0.47090(3) 0.57290(2) 0.01978(9) Uani 1 1 d . . . . .
O1 O 0.4741(3) 0.3078(2) 0.5408(2) 0.0247(6) Uani 1 1 d . . . . .
O2 O 0.6326(3) 0.6325(2) 0.6149(2) 0.0246(6) Uani 1 1 d . . . . .
C31 C 0.3962(4) 0.2951(3) 0.4553(3) 0.0268(8) Uani 1 1 d . . . . .
C32 C 0.3293(5) 0.1821(4) 0.4304(4) 0.0460(13) Uani 1 1 d . . . . .
O3 O 0.4375(3) 0.4864(2) 0.6751(2) 0.0291(6) Uani 1 1 d . . . . .
O4 O 0.5839(3) 0.3812(3) 0.7718(2) 0.0380(8) Uani 1 1 d . . . . .
C41 C 0.4891(4) 0.4313(3) 0.7552(3) 0.0250(8) Uani 1 1 d . . . . .
C42 C 0.4166(4) 0.4285(4) 0.8349(3) 0.0341(10) Uani 1 1 d . . . . .
F4 F 0.3204(3) 0.3572(4) 0.8041(3) 0.0650(11) Uani 1 1 d . . . . .
F5 F 0.3748(4) 0.5267(3) 0.8486(3) 0.0766(13) Uani 1 1 d . . . . .
F6 F 0.4829(3) 0.3940(3) 0.9261(2) 0.0489(8) Uani 1 1 d . . . . .
C1 C 0.7288(4) 0.4162(3) 0.5486(3) 0.0221(8) Uani 1 1 d . . . . .
N1 N 0.8412(3) 0.4433(3) 0.6168(3) 0.0264(7) Uani 1 1 d . . . . .
N2 N 0.7562(3) 0.3502(3) 0.4763(3) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.9354(4) 0.3972(4) 0.5849(4) 0.0319(9) Uani 1 1 d . . . . .
C3 C 0.8824(4) 0.3394(4) 0.4974(4) 0.0331(10) Uani 1 1 d . . . . .
C4 C 1.0681(4) 0.4167(5) 0.6409(4) 0.0421(12) Uani 1 1 d . . . . .
H4A H 1.1184 0.3843 0.6008 0.063 Uiso 1 1 calc R U . . .
H4B H 1.0867 0.3817 0.7088 0.063 Uiso 1 1 calc R U . . .
H4C H 1.0863 0.4970 0.6500 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9413(5) 0.2735(5) 0.4305(4) 0.0447(12) Uani 1 1 d . . . . .
H5A H 1.0261 0.3011 0.4414 0.067 Uiso 1 1 calc R U . . .
H5B H 0.8950 0.2817 0.3577 0.067 Uiso 1 1 calc R U . . .
H5C H 0.9415 0.1947 0.4489 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8629(4) 0.4994(3) 0.7179(3) 0.0293(9) Uani 1 1 d . . . . .
H11A H 0.7915 0.5452 0.7171 0.035 Uiso 1 1 calc R U . . .
H11B H 0.9361 0.5500 0.7305 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8828(4) 0.4166(4) 0.8053(3) 0.0343(10) Uani 1 1 d . . . . .
H12A H 0.8967 0.4570 0.8712 0.051 Uiso 1 1 calc R U . . .
H12B H 0.9545 0.3723 0.8073 0.051 Uiso 1 1 calc R U . . .
H12C H 0.8099 0.3673 0.7938 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6664(4) 0.2918(3) 0.3905(3) 0.0289(9) Uani 1 1 d . . . . .
H21A H 0.6911 0.3017 0.3265 0.035 Uiso 1 1 calc R U . . .
H21B H 0.5852 0.3254 0.3796 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6553(5) 0.1681(4) 0.4103(4) 0.0408(11) Uani 1 1 d . . . . .
H22A H 0.5945 0.1325 0.3511 0.061 Uiso 1 1 calc R U . . .
H22B H 0.6291 0.1579 0.4728 0.061 Uiso 1 1 calc R U . . .
H22C H 0.7351 0.1342 0.4198 0.061 Uiso 1 1 calc R U . . .
Mo11 Mo 0.04132(3) 0.07693(3) 0.03218(2) 0.02201(10) Uani 1 1 d . . . . .
O11 O 0.0238(3) 0.0409(2) 0.1800(2) 0.0291(6) Uani 1 1 d . . . . .
O12 O 0.0627(3) 0.1232(2) -0.1150(2) 0.0278(6) Uani 1 1 d . . . . .
C131 C -0.0298(4) -0.0504(4) 0.1850(3) 0.0280(9) Uani 1 1 d . . . . .
C132 C -0.0626(6) -0.0726(4) 0.2862(4) 0.0447(13) Uani 1 1 d . . . . .
O13 O -0.1089(3) 0.1842(2) 0.0267(2) 0.0313(7) Uani 1 1 d . . . . .
O14 O 0.0385(3) 0.3131(3) 0.0855(4) 0.0584(11) Uani 1 1 d . . . . .
C141 C -0.0678(4) 0.2790(3) 0.0621(3) 0.0277(9) Uani 1 1 d . . . . .
C142 C -0.1665(4) 0.3546(4) 0.0803(3) 0.0294(9) Uani 1 1 d . . . . .
F114 F -0.2737(3) 0.3398(3) 0.0116(2) 0.0502(8) Uani 1 1 d . . . . .
F115 F -0.1816(4) 0.3333(3) 0.1725(2) 0.0659(10) Uani 1 1 d . . . . .
F116 F -0.1371(3) 0.4617(2) 0.0809(3) 0.0611(10) Uani 1 1 d . . . . .
C101 C 0.2422(4) 0.0451(3) 0.0875(3) 0.0232(8) Uani 1 1 d . . . . .
N11 N 0.3284(3) 0.1188(3) 0.0718(3) 0.0258(7) Uani 1 1 d . . . . .
N12 N 0.3100(3) -0.0393(3) 0.1398(3) 0.0252(7) Uani 1 1 d . . . . .
C102 C 0.4463(4) 0.0802(4) 0.1115(3) 0.0300(9) Uani 1 1 d . . . . .
C103 C 0.4353(4) -0.0199(4) 0.1543(3) 0.0304(9) Uani 1 1 d . . . . .
C104 C 0.5593(5) 0.1394(4) 0.1016(4) 0.0415(11) Uani 1 1 d . . . . .
H10A H 0.5709 0.2105 0.1397 0.062 Uiso 1 1 calc R U . . .
H10B H 0.5507 0.1532 0.0284 0.062 Uiso 1 1 calc R U . . .
H10C H 0.6307 0.0933 0.1301 0.062 Uiso 1 1 calc R U . . .
C105 C 0.5306(5) -0.1013(4) 0.2030(5) 0.0451(12) Uani 1 1 d . . . . .
H10D H 0.6054 -0.0846 0.1830 0.068 Uiso 1 1 calc R U . . .
H10E H 0.5001 -0.1768 0.1796 0.068 Uiso 1 1 calc R U . . .
H10F H 0.5491 -0.0958 0.2784 0.068 Uiso 1 1 calc R U . . .
C111 C 0.3038(4) 0.2322(3) 0.0330(3) 0.0313(9) Uani 1 1 d . . . . .
H11C H 0.2164 0.2360 -0.0078 0.038 Uiso 1 1 calc R U . . .
H11D H 0.3546 0.2496 -0.0137 0.038 Uiso 1 1 calc R U . . .
C112 C 0.3312(5) 0.3185(4) 0.1191(4) 0.0413(12) Uani 1 1 d . . . . .
H11E H 0.3131 0.3926 0.0896 0.062 Uiso 1 1 calc R U . . .
H11F H 0.4181 0.3165 0.1586 0.062 Uiso 1 1 calc R U . . .
H11G H 0.2801 0.3025 0.1649 0.062 Uiso 1 1 calc R U . . .
C121 C 0.2613(4) -0.1356(3) 0.1839(3) 0.0280(9) Uani 1 1 d . . . . .
H12D H 0.2986 -0.2042 0.1671 0.034 Uiso 1 1 calc R U . . .
H12E H 0.1715 -0.1428 0.1517 0.034 Uiso 1 1 calc R U . . .
C122 C 0.2873(5) -0.1252(4) 0.3001(3) 0.0378(11) Uani 1 1 d . . . . .
H12F H 0.2536 -0.1912 0.3259 0.057 Uiso 1 1 calc R U . . .
H12G H 0.2488 -0.0585 0.3171 0.057 Uiso 1 1 calc R U . . .
H12H H 0.3762 -0.1193 0.3326 0.057 Uiso 1 1 calc R U . . .
F11 F -0.0870(9) -0.1732(7) 0.3003(6) 0.091(2) Uiso 0.629(8) 1 d D . P A 1
F12 F -0.1533(6) -0.0051(5) 0.2930(4) 0.0622(18) Uiso 0.629(8) 1 d D . P A 1
F13 F 0.0284(6) -0.0394(5) 0.3701(5) 0.0638(19) Uiso 0.629(8) 1 d D . P A 1
F11A F 0.0220(11) -0.1444(10) 0.3434(9) 0.080(4) Uiso 0.371(8) 1 d D . P A 2
F13A F -0.1560(9) -0.1483(7) 0.2725(6) 0.045(2) Uiso 0.371(8) 1 d D . P A 2
F12A F -0.0461(16) 0.0078(12) 0.3464(12) 0.109(5) Uiso 0.371(8) 1 d D . P A 2
F1 F 0.3727(7) 0.1054(6) 0.4947(5) 0.0509(19) Uiso 0.568(10) 1 d D . P B 3
F2 F 0.3357(6) 0.1472(5) 0.3310(4) 0.0464(18) Uiso 0.568(10) 1 d D . P B 3
F3 F 0.2150(7) 0.1882(6) 0.4147(6) 0.069(2) Uiso 0.568(10) 1 d D . P B 3
F1A F 0.2631(11) 0.1654(8) 0.3429(7) 0.075(3) Uiso 0.432(10) 1 d D . P B 4
F2A F 0.2358(9) 0.1827(8) 0.4858(8) 0.069(3) Uiso 0.432(10) 1 d D . P B 4
F3A F 0.3992(7) 0.0975(6) 0.4744(6) 0.0339(18) Uiso 0.432(10) 1 d D . P B 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'
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
O1 Mo1 Mo1 92.41(8) . 2_666
O1 Mo1 O2 176.48(10) . .
Mo1 Mo1 O2 90.82(7) 2_666 .
O1 Mo1 O3 85.77(11) . .
Mo1 Mo1 O3 106.33(8) 2_666 .
O2 Mo1 O3 91.97(11) . .
O1 Mo1 C1 91.26(13) . .
Mo1 Mo1 C1 105.00(10) 2_666 .
O2 Mo1 C1 89.27(13) . .
O3 Mo1 C1 148.62(12) . .
C31 O1 Mo1 115.0(3) . .
C31 O2 Mo1 115.4(2) 2_666 .
O1 C31 O2 126.0(4) . 2_666
O1 C31 C32 117.8(4) . .
O2 C31 C32 116.2(4) 2_666 .
F3 C32 F1 110.9(6) . .
F1A C32 F3A 116.3(7) . .
F3 C32 F2 101.3(5) . .
F1 C32 F2 108.2(6) . .
F1A C32 F2A 99.3(7) . .
F3A C32 F2A 102.4(6) . .
F1A C32 C31 117.9(6) . .
F3 C32 C31 112.7(5) . .
F1 C32 C31 115.1(5) . .
F3A C32 C31 112.8(5) . .
F2 C32 C31 107.6(5) . .
F2A C32 C31 105.0(5) . .
C41 O3 Mo1 106.0(3) . .
O4 C41 O3 127.2(4) . .
O4 C41 C42 119.5(4) . .
O3 C41 C42 113.2(4) . .
F5 C42 F6 107.8(4) . .
F5 C42 F4 107.8(4) . .
F6 C42 F4 106.2(4) . .
F5 C42 C41 112.2(4) . .
F6 C42 C41 112.4(4) . .
F4 C42 C41 110.2(4) . .
N2 C1 N1 104.0(3) . .
N2 C1 Mo1 133.5(3) . .
N1 C1 Mo1 122.5(3) . .
C1 N1 C2 110.9(3) . .
C1 N1 C11 126.2(4) . .
C2 N1 C11 122.4(4) . .
C1 N2 C3 111.1(4) . .
C1 N2 C21 125.5(4) . .
C3 N2 C21 123.3(4) . .
C3 C2 N1 106.9(4) . .
C3 C2 C4 130.0(4) . .
N1 C2 C4 123.1(4) . .
C2 C3 N2 107.1(4) . .
C2 C3 C5 129.2(5) . .
N2 C3 C5 123.7(4) . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C11 C12 111.8(3) . .
N1 C11 H11A 109.2 . .
C12 C11 H11A 109.2 . .
N1 C11 H11B 109.2 . .
C12 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C21 C22 112.3(3) . .
N2 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
N2 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.9 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O11 Mo11 Mo11 93.28(8) . 2
O11 Mo11 O12 176.67(11) . .
Mo11 Mo11 O12 90.03(8) 2 .
O11 Mo11 O13 82.61(12) . .
Mo11 Mo11 O13 105.35(8) 2 .
O12 Mo11 O13 96.09(12) . .
O11 Mo11 C101 90.46(13) . .
Mo11 Mo11 C101 104.80(10) 2 .
O12 Mo11 C101 89.12(13) . .
O13 Mo11 C101 149.38(12) . .
C131 O11 Mo11 114.4(3) . .
C131 O12 Mo11 115.5(3) 2 .
O12 C131 O11 126.5(4) 2 .
O12 C131 C132 117.1(4) 2 .
O11 C131 C132 116.4(4) . .
F11 C132 F13 106.2(6) . .
F12A C132 F13A 124.0(10) . .
F11 C132 F12 112.1(7) . .
F13 C132 F12 101.1(5) . .
F12A C132 F11A 100.6(10) . .
F13A C132 F11A 92.8(7) . .
F12A C132 C131 114.9(8) . .
F11 C132 C131 114.8(5) . .
F13 C132 C131 112.1(5) . .
F13A C132 C131 111.9(5) . .
F12 C132 C131 109.7(4) . .
F11A C132 C131 107.5(7) . .
C141 O13 Mo11 109.7(3) . .
O14 C141 O13 127.4(4) . .
O14 C141 C142 119.2(4) . .
O13 C141 C142 113.4(4) . .
F114 C142 F116 106.8(4) . .
F114 C142 F115 107.3(4) . .
F116 C142 F115 106.4(4) . .
F114 C142 C141 113.4(4) . .
F116 C142 C141 113.3(4) . .
F115 C142 C141 109.2(4) . .
N12 C101 N11 103.7(3) . .
N12 C101 Mo11 134.2(3) . .
N11 C101 Mo11 122.1(3) . .
C101 N11 C102 111.6(3) . .
C101 N11 C111 125.0(4) . .
C102 N11 C111 122.7(4) . .
C101 N12 C103 111.6(3) . .
C101 N12 C121 125.5(4) . .
C103 N12 C121 122.6(3) . .
C103 C102 N11 106.8(4) . .
C103 C102 C104 129.0(4) . .
N11 C102 C104 124.2(4) . .
C102 C103 N12 106.3(4) . .
C102 C103 C105 130.2(4) . .
N12 C103 C105 123.5(4) . .
C102 C104 H10A 109.5 . .
C102 C104 H10B 109.5 . .
H10A C104 H10B 109.5 . .
C102 C104 H10C 109.5 . .
H10A C104 H10C 109.5 . .
H10B C104 H10C 109.5 . .
C103 C105 H10D 109.5 . .
C103 C105 H10E 109.5 . .
H10D C105 H10E 109.5 . .
C103 C105 H10F 109.5 . .
H10D C105 H10F 109.5 . .
H10E C105 H10F 109.5 . .
N11 C111 C112 112.4(4) . .
N11 C111 H11C 109.1 . .
C112 C111 H11C 109.1 . .
N11 C111 H11D 109.1 . .
C112 C111 H11D 109.1 . .
H11C C111 H11D 107.9 . .
C111 C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C111 C112 H11G 109.5 . .
H11E C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
N12 C121 C122 112.5(3) . .
N12 C121 H12D 109.1 . .
C122 C121 H12D 109.1 . .
N12 C121 H12E 109.1 . .
C122 C121 H12E 109.1 . .
H12D C121 H12E 107.8 . .
C121 C122 H12F 109.5 . .
C121 C122 H12G 109.5 . .
H12F C122 H12G 109.5 . .
C121 C122 H12H 109.5 . .
H12F C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 2.118(3) .
Mo1 Mo1 2.1180(6) 2_666
Mo1 O2 2.125(3) .
Mo1 O3 2.163(3) .
Mo1 C1 2.243(4) .
O1 C31 1.241(5) .
O2 C31 1.270(5) 2_666
C31 O2 1.270(5) 2_666
C31 C32 1.525(6) .
C32 F1A 1.217(10) .
C32 F3 1.260(9) .
C32 F1 1.278(8) .
C32 F3A 1.340(9) .
C32 F2 1.425(8) .
C32 F2A 1.466(11) .
O3 C41 1.271(5) .
O4 C41 1.214(5) .
C41 C42 1.533(6) .
C42 F5 1.314(6) .
C42 F6 1.321(5) .
C42 F4 1.336(6) .
C1 N2 1.363(5) .
C1 N1 1.372(5) .
N1 C2 1.391(6) .
N1 C11 1.471(5) .
N2 C3 1.391(6) .
N2 C21 1.464(5) .
C2 C3 1.340(7) .
C2 C4 1.492(6) .
C3 C5 1.502(6) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C11 C12 1.519(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C21 C22 1.520(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Mo11 O11 2.109(3) .
Mo11 Mo11 2.1134(7) 2
Mo11 O12 2.147(3) .
Mo11 O13 2.152(3) .
Mo11 C101 2.234(4) .
O11 C131 1.252(5) .
O12 C131 1.251(5) 2
C131 O12 1.251(5) 2
C131 C132 1.540(6) .
C132 F12A 1.233(15) .
C132 F11 1.261(9) .
C132 F13 1.345(8) .
C132 F13A 1.349(10) .
C132 F12 1.351(8) .
C132 F11A 1.376(13) .
O13 C141 1.256(5) .
O14 C141 1.217(6) .
C141 C142 1.535(6) .
C142 F114 1.308(5) .
C142 F116 1.321(5) .
C142 F115 1.332(5) .
C101 N12 1.363(5) .
C101 N11 1.366(5) .
N11 C102 1.387(6) .
N11 C111 1.468(5) .
N12 C103 1.394(6) .
N12 C121 1.471(5) .
C102 C103 1.356(6) .
C102 C104 1.492(6) .
C103 C105 1.489(6) .
C104 H10A 0.9800 .
C104 H10B 0.9800 .
C104 H10C 0.9800 .
C105 H10D 0.9800 .
C105 H10E 0.9800 .
C105 H10F 0.9800 .
C111 C112 1.510(6) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C121 C122 1.514(6) .
C121 H12D 0.9900 .
C121 H12E 0.9900 .
C122 H12F 0.9800 .
C122 H12G 0.9800 .
C122 H12H 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Mo1 O1 C31 O2 5.4(6) . 2_666
Mo1 O1 C31 C32 -175.5(3) . .
O1 C31 C32 F1A -172.1(8) . .
O2 C31 C32 F1A 7.1(10) 2_666 .
O1 C31 C32 F3 118.8(6) . .
O2 C31 C32 F3 -62.0(7) 2_666 .
O1 C31 C32 F1 -9.6(8) . .
O2 C31 C32 F1 169.5(6) 2_666 .
O1 C31 C32 F3A -32.1(8) . .
O2 C31 C32 F3A 147.1(6) 2_666 .
O1 C31 C32 F2 -130.4(5) . .
O2 C31 C32 F2 48.8(6) 2_666 .
O1 C31 C32 F2A 78.6(6) . .
O2 C31 C32 F2A -102.2(6) 2_666 .
Mo1 O3 C41 O4 0.8(5) . .
Mo1 O3 C41 C42 -177.3(3) . .
O4 C41 C42 F5 137.9(5) . .
O3 C41 C42 F5 -43.8(6) . .
O4 C41 C42 F6 16.2(6) . .
O3 C41 C42 F6 -165.4(4) . .
O4 C41 C42 F4 -102.0(5) . .
O3 C41 C42 F4 76.3(5) . .
N2 C1 N1 C2 1.7(4) . .
Mo1 C1 N1 C2 178.7(3) . .
N2 C1 N1 C11 -170.1(4) . .
Mo1 C1 N1 C11 6.9(5) . .
N1 C1 N2 C3 -1.7(4) . .
Mo1 C1 N2 C3 -178.2(3) . .
N1 C1 N2 C21 174.7(3) . .
Mo1 C1 N2 C21 -1.8(6) . .
C1 N1 C2 C3 -1.0(5) . .
C11 N1 C2 C3 171.1(4) . .
C1 N1 C2 C4 177.1(4) . .
C11 N1 C2 C4 -10.8(6) . .
N1 C2 C3 N2 -0.1(5) . .
C4 C2 C3 N2 -178.0(4) . .
N1 C2 C3 C5 179.9(5) . .
C4 C2 C3 C5 2.0(8) . .
C1 N2 C3 C2 1.2(5) . .
C21 N2 C3 C2 -175.4(4) . .
C1 N2 C3 C5 -178.8(4) . .
C21 N2 C3 C5 4.6(7) . .
C1 N1 C11 C12 95.0(5) . .
C2 N1 C11 C12 -76.0(5) . .
C1 N2 C21 C22 -103.4(5) . .
C3 N2 C21 C22 72.6(5) . .
Mo11 O11 C131 O12 6.5(6) . 2
Mo11 O11 C131 C132 -170.9(3) . .
O12 C131 C132 F12A -169.1(10) 2 .
O11 C131 C132 F12A 8.6(11) . .
O12 C131 C132 F11 19.5(8) 2 .
O11 C131 C132 F11 -162.8(6) . .
O12 C131 C132 F13 140.8(5) 2 .
O11 C131 C132 F13 -41.5(7) . .
O12 C131 C132 F13A -20.7(8) 2 .
O11 C131 C132 F13A 157.0(6) . .
O12 C131 C132 F12 -107.7(5) 2 .
O11 C131 C132 F12 70.0(6) . .
O12 C131 C132 F11A 79.8(7) 2 .
O11 C131 C132 F11A -102.5(7) . .
Mo11 O13 C141 O14 8.1(6) . .
Mo11 O13 C141 C142 -169.2(3) . .
O14 C141 C142 F114 147.3(5) . .
O13 C141 C142 F114 -35.1(5) . .
O14 C141 C142 F116 25.4(6) . .
O13 C141 C142 F116 -157.0(4) . .
O14 C141 C142 F115 -93.1(5) . .
O13 C141 C142 F115 84.5(5) . .
N12 C101 N11 C102 1.1(4) . .
Mo11 C101 N11 C102 -179.0(3) . .
N12 C101 N11 C111 -169.8(4) . .
Mo11 C101 N11 C111 10.0(5) . .
N11 C101 N12 C103 -1.3(4) . .
Mo11 C101 N12 C103 178.9(3) . .
N11 C101 N12 C121 174.0(3) . .
Mo11 C101 N12 C121 -5.9(6) . .
C101 N11 C102 C103 -0.5(5) . .
C111 N11 C102 C103 170.6(4) . .
C101 N11 C102 C104 176.8(4) . .
C111 N11 C102 C104 -12.1(6) . .
N11 C102 C103 N12 -0.3(5) . .
C104 C102 C103 N12 -177.4(4) . .
N11 C102 C103 C105 176.4(5) . .
C104 C102 C103 C105 -0.7(8) . .
C101 N12 C103 C102 1.0(5) . .
C121 N12 C103 C102 -174.4(4) . .
C101 N12 C103 C105 -176.0(4) . .
C121 N12 C103 C105 8.6(7) . .
C101 N11 C111 C112 96.4(5) . .
C102 N11 C111 C112 -73.6(5) . .
C101 N12 C121 C122 -103.3(5) . .
C103 N12 C121 C122 71.5(5) . .
