#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310180.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_4310180
loop_
_publ_author_name
'Robyn L. Gdula'
'Marc J. A. Johnson'
'Nathan W. Ockwig'
_publ_contact_author_address
;
Department of Chemistry
University of Michigan
930 N. University Ave.
Ann Arbor, MI 48109-1055
United States of America
;
_publ_contact_author_email       mjaj@umich.edu
_publ_contact_author_name        'Professor Marc J. A. Johnson'
_publ_section_title
;
Nitrogen-Atom Exchange Mediated by Nitrido Complexes of Molybdenum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9140
_journal_page_last               9142
_journal_paper_doi               10.1021/ic051859q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C14 H3 F27 Mo N2 O3'
_chemical_formula_sum            'C14 H3 F27 Mo N2 O3'
_chemical_formula_weight         856.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.658(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1787(19)
_cell_length_b                   16.313(3)
_cell_length_c                   15.209(2)
_cell_measurement_reflns_used    9185
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.31
_cell_volume                     2540.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24816
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0802P)²+4.9115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                5159
_reflns_number_total             5844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051859qsi20051026_075624.cif
_cod_data_source_block           p21
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4310180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.60083(2) 0.384509(16) 0.193684(18) 0.02342(11) Uani 1 1 d . . .
N1 N 0.5633(3) 0.32351(19) 0.2639(2) 0.0353(6) Uani 1 1 d . . .
O1A O 0.7694(2) 0.34771(15) 0.20506(17) 0.0304(5) Uani 1 1 d . . .
C1A C 0.8665(4) 0.2907(2) 0.2232(3) 0.0389(8) Uani 1 1 d . . .
C2A C 0.8626(6) 0.2561(4) 0.1279(4) 0.0725(18) Uani 1 1 d . . .
F21A F 0.8231(6) 0.3079(3) 0.0607(3) 0.125(2) Uani 1 1 d . . .
F22A F 0.7688(4) 0.1955(3) 0.1000(4) 0.140(3) Uani 1 1 d . . .
F23A F 0.9719(4) 0.2205(3) 0.1358(3) 0.0951(13) Uani 1 1 d . . .
C3A C 0.8551(8) 0.2219(4) 0.2890(7) 0.094(3) Uani 1 1 d . . .
F31A F 0.7412(5) 0.1942(3) 0.2622(6) 0.155(3) Uani 1 1 d . . .
F32A F 0.8949(7) 0.2552(4) 0.3805(4) 0.153(3) Uani 1 1 d . . .
F33A F 0.9383(4) 0.1610(2) 0.2966(4) 0.1057(15) Uani 1 1 d . . .
C4A C 0.9974(5) 0.3378(4) 0.2724(5) 0.0702(16) Uani 1 1 d . . .
F41A F 1.0158(5) 0.3852(3) 0.2071(5) 0.1132(19) Uani 1 1 d . . .
F42A F 0.9973(4) 0.3861(3) 0.3384(4) 0.1145(19) Uani 1 1 d . . .
F43A F 1.0980(3) 0.2862(3) 0.3075(3) 0.1023(14) Uani 1 1 d . . .
O1B O 0.4388(2) 0.43636(14) 0.11283(16) 0.0273(5) Uani 1 1 d . . .
C1B C 0.3065(3) 0.4420(2) 0.0629(3) 0.0313(7) Uani 1 1 d . A .
C2B C 0.2560(4) 0.5152(3) 0.1027(3) 0.0485(10) Uani 1 1 d D . .
F21X F 0.2394(7) 0.4932(6) 0.1803(6) 0.0531(19) Uani 0.68(4) 1 d P A 2
F22X F 0.3375(10) 0.5783(9) 0.1211(9) 0.048(2) Uani 0.68(4) 1 d P A 2
F23X F 0.1421(8) 0.5418(6) 0.0367(5) 0.057(2) Uani 0.68(4) 1 d P A 2
F21Y F 0.291(5) 0.506(2) 0.2000(16) 0.101(9) Uani 0.32(4) 1 d PD A 3
F22Y F 0.317(4) 0.580(2) 0.102(3) 0.097(11) Uani 0.32(4) 1 d P A 3
F23Y F 0.129(2) 0.528(2) 0.066(4) 0.142(14) Uani 0.32(4) 1 d P A 3
C3B C 0.2805(4) 0.4585(3) -0.0437(3) 0.0437(9) Uani 1 1 d D . .
F31X F 0.3233(6) 0.5333(3) -0.0537(4) 0.0458(13) Uani 0.805(15) 1 d P A 2
F32X F 0.3536(5) 0.4088(2) -0.0743(2) 0.0425(12) Uani 0.805(15) 1 d P A 2
F33X F 0.1576(5) 0.4536(5) -0.1064(4) 0.0549(14) Uani 0.805(15) 1 d P A 2
F31Y F 0.346(3) 0.523(2) -0.047(3) 0.14(2) Uani 0.195(15) 1 d PD A 3
F32Y F 0.268(3) 0.3861(13) -0.0828(11) 0.074(10) Uani 0.195(15) 1 d P A 3
F33Y F 0.1505(19) 0.471(3) -0.0797(19) 0.080(11) Uani 0.195(15) 1 d PD A 3
C4B C 0.2330(4) 0.3627(3) 0.0694(3) 0.0445(9) Uani 1 1 d D . .
F41X F 0.110(3) 0.367(3) 0.041(2) 0.057(7) Uani 0.55(5) 1 d P A 2
F42X F 0.2837(19) 0.3292(11) 0.1560(9) 0.047(3) Uani 0.55(5) 1 d P A 2
F43X F 0.2430(10) 0.3060(6) 0.0077(5) 0.040(3) Uani 0.55(5) 1 d P A 2
F41Y F 0.102(4) 0.382(3) 0.037(3) 0.050(5) Uani 0.45(5) 1 d P A 3
F42Y F 0.269(3) 0.348(2) 0.1642(15) 0.081(8) Uani 0.45(5) 1 d PD A 3
F43Y F 0.268(3) 0.2983(13) 0.037(4) 0.117(8) Uani 0.45(5) 1 d PD A 3
O1C O 0.6671(2) 0.48237(14) 0.26760(17) 0.0305(5) Uani 1 1 d . . .
C1C C 0.6999(4) 0.5239(2) 0.3524(3) 0.0379(8) Uani 1 1 d . . .
C2C C 0.7462(5) 0.4646(3) 0.4403(3) 0.0512(11) Uani 1 1 d . . .
F21C F 0.8050(4) 0.5037(2) 0.52267(19) 0.0747(10) Uani 1 1 d . . .
F22C F 0.8253(4) 0.4086(2) 0.4323(2) 0.0732(10) Uani 1 1 d . . .
F23C F 0.6453(4) 0.4257(2) 0.4445(2) 0.0775(10) Uani 1 1 d . . .
C3C C 0.8151(6) 0.5831(3) 0.3617(4) 0.0630(14) Uani 1 1 d . . .
F31C F 0.9200(3) 0.5435(3) 0.3810(4) 0.0985(14) Uani 1 1 d . . .
F32C F 0.8361(5) 0.6374(3) 0.4321(3) 0.1037(16) Uani 1 1 d . . .
F33C F 0.7836(4) 0.6257(2) 0.2819(2) 0.0799(11) Uani 1 1 d . . .
C4C C 0.5808(6) 0.5743(4) 0.3503(4) 0.0754(19) Uani 1 1 d . . .
F41C F 0.4773(3) 0.5256(3) 0.3240(3) 0.0959(13) Uani 1 1 d . . .
F42C F 0.6003(5) 0.6041(4) 0.4348(3) 0.135(2) Uani 1 1 d . . .
F43C F 0.5528(4) 0.6329(2) 0.2862(3) 0.0945(13) Uani 1 1 d . . .
N1S N 0.5360(3) 0.29973(19) 0.0714(2) 0.0343(6) Uani 1 1 d . . .
C1S C 0.4918(4) 0.2640(2) 0.0018(3) 0.0379(8) Uani 1 1 d . . .
C2S C 0.4300(5) 0.2202(3) -0.0893(3) 0.0541(11) Uani 1 1 d . . .
H2A H 0.3526 0.1911 -0.0905 0.081 Uiso 1 1 calc R . .
H2B H 0.4919 0.1807 -0.0959 0.081 Uiso 1 1 calc R . .
H2C H 0.4039 0.2594 -0.1425 0.081 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'
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'
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'
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
N1 Mo1 O1A 104.56(13) . . ?
N1 Mo1 O1C 105.26(14) . . ?
O1A Mo1 O1C 94.19(11) . . ?
N1 Mo1 O1B 105.20(13) . . ?
O1A Mo1 O1B 146.29(10) . . ?
O1C Mo1 O1B 92.96(10) . . ?
N1 Mo1 N1S 94.94(14) . . ?
O1A Mo1 N1S 81.83(11) . . ?
O1C Mo1 N1S 159.75(11) . . ?
O1B Mo1 N1S 80.19(11) . . ?
C1A O1A Mo1 154.2(2) . . ?
O1A C1A C2A 109.8(3) . . ?
O1A C1A C3A 111.1(4) . . ?
C2A C1A C3A 111.4(5) . . ?
O1A C1A C4A 106.2(3) . . ?
C2A C1A C4A 107.5(4) . . ?
C3A C1A C4A 110.8(5) . . ?
F21A C2A F23A 112.3(6) . . ?
F21A C2A F22A 104.8(6) . . ?
F23A C2A F22A 106.0(5) . . ?
F21A C2A C1A 112.6(4) . . ?
F23A C2A C1A 113.7(4) . . ?
F22A C2A C1A 106.6(6) . . ?
F31A C3A F33A 109.9(7) . . ?
F31A C3A F32A 109.9(7) . . ?
F33A C3A F32A 105.8(6) . . ?
F31A C3A C1A 112.8(6) . . ?
F33A C3A C1A 111.3(6) . . ?
F32A C3A C1A 106.8(6) . . ?
F42A C4A F43A 109.9(5) . . ?
F42A C4A F41A 106.0(6) . . ?
F43A C4A F41A 107.8(5) . . ?
F42A C4A C1A 112.7(5) . . ?
F43A C4A C1A 111.2(5) . . ?
F41A C4A C1A 108.9(5) . . ?
C1B O1B Mo1 155.9(2) . . ?
O1B C1B C2B 108.5(3) . . ?
O1B C1B C3B 107.5(3) . . ?
C2B C1B C3B 109.3(3) . . ?
O1B C1B C4B 112.9(3) . . ?
C2B C1B C4B 109.4(3) . . ?
C3B C1B C4B 109.2(3) . . ?
F22Y C2B F21X 120.3(19) . . ?
F22Y C2B F23Y 111(2) . . ?
F21X C2B F23Y 84(3) . . ?
F21X C2B F22X 110.7(7) . . ?
F23Y C2B F22X 119.9(19) . . ?
F22Y C2B F23X 94(2) . . ?
F21X C2B F23X 109.1(5) . . ?
F22X C2B F23X 105.8(7) . . ?
F22Y C2B F21Y 100(2) . . ?
F23Y C2B F21Y 105.2(17) . . ?
F22X C2B F21Y 89(2) . . ?
F23X C2B F21Y 128.0(15) . . ?
F22Y C2B C1B 111.4(16) . . ?
F21X C2B C1B 110.3(5) . . ?
F23Y C2B C1B 117.4(11) . . ?
F22X C2B C1B 110.8(6) . . ?
F23X C2B C1B 110.1(5) . . ?
F21Y C2B C1B 110.4(10) . . ?
F31Y C3B F32Y 133(3) . . ?
F31Y C3B F33X 117.3(17) . . ?
F32Y C3B F33X 74.2(13) . . ?
F32Y C3B F31X 138.5(16) . . ?
F33X C3B F31X 106.7(6) . . ?
F31Y C3B F33Y 113(3) . . ?
F32Y C3B F33Y 92.9(19) . . ?
F31X C3B F33Y 101.2(19) . . ?
F31Y C3B F32X 93(2) . . ?
F33X C3B F32X 108.0(4) . . ?
F31X C3B F32X 102.3(4) . . ?
F33Y C3B F32X 130.4(13) . . ?
F31Y C3B C1B 108.2(19) . . ?
F32Y C3B C1B 105.1(10) . . ?
F33X C3B C1B 116.7(5) . . ?
F31X C3B C1B 110.5(4) . . ?
F33Y C3B C1B 99.8(14) . . ?
F32X C3B C1B 111.6(3) . . ?
F41X C4B F43Y 112(3) . . ?
F41X C4B F42X 109.8(19) . . ?
F43Y C4B F42X 89(2) . . ?
F41X C4B F42Y 101(2) . . ?
F43Y C4B F42Y 105.3(16) . . ?
F41X C4B F43X 100.5(18) . . ?
F42X C4B F43X 106.7(9) . . ?
F42Y C4B F43X 123.2(18) . . ?
F43Y C4B F41Y 119(3) . . ?
F42X C4B F41Y 115(2) . . ?
F42Y C4B F41Y 104(2) . . ?
F43X C4B F41Y 106(2) . . ?
F41X C4B C1B 117(2) . . ?
F43Y C4B C1B 113.9(10) . . ?
F42X C4B C1B 112.3(9) . . ?
F42Y C4B C1B 105.9(14) . . ?
F43X C4B C1B 109.3(6) . . ?
F41Y C4B C1B 108(2) . . ?
C1C O1C Mo1 148.9(2) . . ?
O1C C1C C4C 109.8(3) . . ?
O1C C1C C2C 111.8(3) . . ?
C4C C1C C2C 109.4(4) . . ?
O1C C1C C3C 106.8(4) . . ?
C4C C1C C3C 109.9(4) . . ?
C2C C1C C3C 109.0(4) . . ?
F22C C2C F23C 106.9(4) . . ?
F22C C2C F21C 109.0(4) . . ?
F23C C2C F21C 107.2(4) . . ?
F22C C2C C1C 110.9(4) . . ?
F23C C2C C1C 110.1(4) . . ?
F21C C2C C1C 112.4(4) . . ?
F31C C3C F33C 111.3(6) . . ?
F31C C3C F32C 107.7(5) . . ?
F33C C3C F32C 106.6(5) . . ?
F31C C3C C1C 110.9(4) . . ?
F33C C3C C1C 109.5(4) . . ?
F32C C3C C1C 110.8(5) . . ?
F42C C4C F43C 110.8(5) . . ?
F42C C4C F41C 107.4(7) . . ?
F43C C4C F41C 107.1(5) . . ?
F42C C4C C1C 111.9(4) . . ?
F43C C4C C1C 110.4(6) . . ?
F41C C4C C1C 109.1(4) . . ?
C1S N1S Mo1 171.0(3) . . ?
N1S C1S C2S 177.5(4) . . ?
C1S C2S H2A 109.5 . . ?
C1S C2S H2B 109.5 . . ?
H2A C2S H2B 109.5 . . ?
C1S C2S H2C 109.5 . . ?
H2A C2S H2C 109.5 . . ?
H2B C2S H2C 109.5 . . ?
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 N1 1.633(3) . ?
Mo1 O1A 1.919(2) . ?
Mo1 O1C 1.922(2) . ?
Mo1 O1B 1.929(2) . ?
Mo1 N1S 2.194(3) . ?
O1A C1A 1.370(4) . ?
C1A C2A 1.540(7) . ?
C1A C3A 1.542(8) . ?
C1A C4A 1.552(7) . ?
C2A F21A 1.263(7) . ?
C2A F23A 1.314(6) . ?
C2A F22A 1.378(9) . ?
C3A F31A 1.255(9) . ?
C3A F33A 1.334(7) . ?
C3A F32A 1.390(11) . ?
C4A F42A 1.277(7) . ?
C4A F43A 1.332(6) . ?
C4A F41A 1.339(9) . ?
O1B C1B 1.367(4) . ?
C1B C2B 1.544(5) . ?
C1B C3B 1.550(5) . ?
C1B C4B 1.557(6) . ?
C2B F22Y 1.26(4) . ?
C2B F21X 1.315(10) . ?
C2B F23Y 1.32(2) . ?
C2B F22X 1.328(16) . ?
C2B F23X 1.339(7) . ?
C2B F21Y 1.378(17) . ?
C3B F31Y 1.294(19) . ?
C3B F32Y 1.305(18) . ?
C3B F33X 1.324(6) . ?
C3B F31X 1.342(7) . ?
C3B F33Y 1.347(19) . ?
C3B F32X 1.359(6) . ?
C4B F41X 1.26(3) . ?
C4B F43Y 1.288(15) . ?
C4B F42X 1.325(14) . ?
C4B F42Y 1.353(18) . ?
C4B F43X 1.354(11) . ?
C4B F41Y 1.38(4) . ?
O1C C1C 1.369(4) . ?
C1C C4C 1.554(7) . ?
C1C C2C 1.560(6) . ?
C1C C3C 1.570(7) . ?
C2C F22C 1.311(6) . ?
C2C F23C 1.318(6) . ?
C2C F21C 1.322(5) . ?
C3C F31C 1.267(7) . ?
C3C F33C 1.318(6) . ?
C3C F32C 1.335(7) . ?
C4C F42C 1.308(7) . ?
C4C F43C 1.311(8) . ?
C4C F41C 1.326(8) . ?
N1S C1S 1.134(5) . ?
C1S C2S 1.463(6) . ?
C2S H2A 0.9800 . ?
C2S H2B 0.9800 . ?
C2S H2C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Mo1 O1A C1A 25.3(6) . . . . ?
O1C Mo1 O1A C1A 132.2(6) . . . . ?
O1B Mo1 O1A C1A -126.0(5) . . . . ?
N1S Mo1 O1A C1A -67.7(6) . . . . ?
Mo1 O1A C1A C2A 99.8(6) . . . . ?
Mo1 O1A C1A C3A -23.9(8) . . . . ?
Mo1 O1A C1A C4A -144.3(5) . . . . ?
O1A C1A C2A F21A 31.7(7) . . . . ?
C3A C1A C2A F21A 155.1(6) . . . . ?
C4A C1A C2A F21A -83.4(6) . . . . ?
O1A C1A C2A F23A 160.9(5) . . . . ?
C3A C1A C2A F23A -75.7(7) . . . . ?
C4A C1A C2A F23A 45.8(7) . . . . ?
O1A C1A C2A F22A -82.7(5) . . . . ?
C3A C1A C2A F22A 40.7(5) . . . . ?
C4A C1A C2A F22A 162.2(4) . . . . ?
O1A C1A C3A F31A 47.7(9) . . . . ?
C2A C1A C3A F31A -75.0(7) . . . . ?
C4A C1A C3A F31A 165.4(7) . . . . ?
O1A C1A C3A F33A 171.8(6) . . . . ?
C2A C1A C3A F33A 49.1(8) . . . . ?
C4A C1A C3A F33A -70.5(8) . . . . ?
O1A C1A C3A F32A -73.2(6) . . . . ?
C2A C1A C3A F32A 164.1(5) . . . . ?
C4A C1A C3A F32A 44.5(6) . . . . ?
O1A C1A C4A F42A 45.8(7) . . . . ?
C2A C1A C4A F42A 163.2(5) . . . . ?
C3A C1A C4A F42A -74.9(7) . . . . ?
O1A C1A C4A F43A 169.8(5) . . . . ?
C2A C1A C4A F43A -72.8(6) . . . . ?
C3A C1A C4A F43A 49.1(7) . . . . ?
O1A C1A C4A F41A -71.6(5) . . . . ?
C2A C1A C4A F41A 45.8(5) . . . . ?
C3A C1A C4A F41A 167.7(5) . . . . ?
N1 Mo1 O1B C1B -30.6(6) . . . . ?
O1A Mo1 O1B C1B 120.7(5) . . . . ?
O1C Mo1 O1B C1B -137.3(6) . . . . ?
N1S Mo1 O1B C1B 61.9(6) . . . . ?
Mo1 O1B C1B C2B 120.5(5) . . . . ?
Mo1 O1B C1B C3B -121.4(5) . . . . ?
Mo1 O1B C1B C4B -0.9(7) . . . . ?
O1B C1B C2B F22Y 54(2) . . . . ?
C3B C1B C2B F22Y -63(2) . . . . ?
C4B C1B C2B F22Y 177(2) . . . . ?
O1B C1B C2B F21X -82.5(5) . . . . ?
C3B C1B C2B F21X 160.6(5) . . . . ?
C4B C1B C2B F21X 41.1(5) . . . . ?
O1B C1B C2B F23Y -177(3) . . . . ?
C3B C1B C2B F23Y 66(3) . . . . ?
C4B C1B C2B F23Y -53(3) . . . . ?
O1B C1B C2B F22X 40.5(7) . . . . ?
C3B C1B C2B F22X -76.5(7) . . . . ?
C4B C1B C2B F22X 164.0(6) . . . . ?
O1B C1B C2B F23X 157.1(5) . . . . ?
C3B C1B C2B F23X 40.2(6) . . . . ?
C4B C1B C2B F23X -79.3(6) . . . . ?
O1B C1B C2B F21Y -56(2) . . . . ?
C3B C1B C2B F21Y -173(2) . . . . ?
C4B C1B C2B F21Y 67(2) . . . . ?
O1B C1B C3B F31Y -55(2) . . . . ?
C2B C1B C3B F31Y 62(2) . . . . ?
C4B C1B C3B F31Y -178(2) . . . . ?
O1B C1B C3B F32Y 90.5(17) . . . . ?
C2B C1B C3B F32Y -151.9(17) . . . . ?
C4B C1B C3B F32Y -32.3(18) . . . . ?
O1B C1B C3B F33X 170.1(5) . . . . ?
C2B C1B C3B F33X -72.3(6) . . . . ?
C4B C1B C3B F33X 47.3(6) . . . . ?
O1B C1B C3B F31X -67.8(5) . . . . ?
C2B C1B C3B F31X 49.7(5) . . . . ?
C4B C1B C3B F31X 169.3(4) . . . . ?
O1B C1B C3B F33Y -173.8(18) . . . . ?
C2B C1B C3B F33Y -56.2(18) . . . . ?
C4B C1B C3B F33Y 63.4(18) . . . . ?
O1B C1B C3B F32X 45.2(5) . . . . ?
C2B C1B C3B F32X 162.8(4) . . . . ?
C4B C1B C3B F32X -77.6(5) . . . . ?
O1B C1B C4B F41X 167.3(18) . . . . ?
C2B C1B C4B F41X 46.4(19) . . . . ?
C3B C1B C4B F41X -73.2(19) . . . . ?
O1B C1B C4B F43Y -60(3) . . . . ?
C2B C1B C4B F43Y 179(3) . . . . ?
C3B C1B C4B F43Y 60(3) . . . . ?
O1B C1B C4B F42X 38.8(10) . . . . ?
C2B C1B C4B F42X -82.1(10) . . . . ?
C3B C1B C4B F42X 158.3(9) . . . . ?
O1B C1B C4B F42Y 55.3(18) . . . . ?
C2B C1B C4B F42Y -65.6(18) . . . . ?
C3B C1B C4B F42Y 174.8(18) . . . . ?
O1B C1B C4B F43X -79.4(5) . . . . ?
C2B C1B C4B F43X 159.7(5) . . . . ?
C3B C1B C4B F43X 40.1(5) . . . . ?
O1B C1B C4B F41Y 166(2) . . . . ?
C2B C1B C4B F41Y 45(2) . . . . ?
C3B C1B C4B F41Y -75(2) . . . . ?
N1 Mo1 O1C C1C 2.3(5) . . . . ?
O1A Mo1 O1C C1C -104.1(5) . . . . ?
O1B Mo1 O1C C1C 108.9(5) . . . . ?
N1S Mo1 O1C C1C 178.3(4) . . . . ?
Mo1 O1C C1C C4C -91.3(6) . . . . ?
Mo1 O1C C1C C2C 30.3(6) . . . . ?
Mo1 O1C C1C C3C 149.5(4) . . . . ?
O1C C1C C2C F22C 43.5(5) . . . . ?
C4C C1C C2C F22C 165.4(4) . . . . ?
C3C C1C C2C F22C -74.3(5) . . . . ?
O1C C1C C2C F23C -74.6(5) . . . . ?
C4C C1C C2C F23C 47.3(5) . . . . ?
C3C C1C C2C F23C 167.5(4) . . . . ?
O1C C1C C2C F21C 165.9(4) . . . . ?
C4C C1C C2C F21C -72.2(5) . . . . ?
C3C C1C C2C F21C 48.0(6) . . . . ?
O1C C1C C3C F31C -72.8(5) . . . . ?
C4C C1C C3C F31C 168.1(5) . . . . ?
C2C C1C C3C F31C 48.2(6) . . . . ?
O1C C1C C3C F33C 50.4(5) . . . . ?
C4C C1C C3C F33C -68.7(6) . . . . ?
C2C C1C C3C F33C 171.4(4) . . . . ?
O1C C1C C3C F32C 167.7(4) . . . . ?
C4C C1C C3C F32C 48.6(6) . . . . ?
C2C C1C C3C F32C -71.3(5) . . . . ?
O1C C1C C4C F42C 169.6(6) . . . . ?
C2C C1C C4C F42C 46.5(7) . . . . ?
C3C C1C C4C F42C -73.2(7) . . . . ?
O1C C1C C4C F43C -66.6(5) . . . . ?
C2C C1C C4C F43C 170.3(4) . . . . ?
C3C C1C C4C F43C 50.7(5) . . . . ?
O1C C1C C4C F41C 50.8(6) . . . . ?
C2C C1C C4C F41C -72.3(5) . . . . ?
C3C C1C C4C F41C 168.1(5) . . . . ?
