#------------------------------------------------------------------------------
#$Date: 2019-11-25 21:56:19 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/17/4131746.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_4131746
loop_
_publ_author_name
'Estes, Deven P.'
'Gordon, Christopher P.'
'Fedorov, Alexey'
'Liao, Wei-Chih'
'Ehrhorn, Henrike'
'Bittner, Celine'
'Zier, Manuel Luca'
'Bockfeld, Dirk'
'Chan, Ka Wing'
'Eisenstein, Odile'
'Raynaud, Christophe'
'Tamm, Matthias'
'Copéret, Christophe'
_publ_section_title
;
 Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts:
 Influence of Electronics and Dynamics on Activity Revealed by Kinetics,
 Solid-State NMR, and Chemical Shift Analysis.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17597
_journal_page_last               17607
_journal_paper_doi               10.1021/jacs.7b09934
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C18 H9 F27 Mo O3'
_chemical_formula_weight         882.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2097(6)
_cell_length_b                   16.6236(8)
_cell_length_c                   11.1509(6)
_cell_measurement_reflns_used    25333
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7670
_cell_measurement_theta_min      4.7570
_cell_volume                     2634.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_publication_material
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;
_computing_structure_refinement
;
 SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst. (2008), A64, 112-122)'
;
_computing_structure_solution
;
 SHELXT-2014/7 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            51545
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.161
_diffrn_reflns_theta_min         4.775
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.163
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0298
_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)+(0.0549P)²+1.1928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2573
_reflns_number_total             2847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b09934_si_001.cif
_cod_data_source_block           he15fr
_cod_database_code               4131746
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.439
_oxdiff_exptl_absorpt_empirical_full_min 0.580
_oxdiff_exptl_absorpt_empirical_full_max 1.638
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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
C1 C 0.74739(18) 0.7500 0.1615(2) 0.0315(6) Uani 1 2 d S T P . .
C2 C 0.68119(19) 0.7500 0.0677(2) 0.0322(6) Uani 1 2 d S T P . .
C3 C 0.57737(19) 0.7500 0.0965(2) 0.0315(6) Uani 1 2 d S T P . .
C4 C 0.85150(19) 0.7500 0.1563(3) 0.0379(7) Uani 1 2 d S T P . .
H4A H 0.8770 0.7500 0.2380 0.057 Uiso 0.5 2 calc R U P . .
H4B H 0.8732 0.7019 0.1138 0.057 Uiso 0.25 1 calc R U P . .
H4C H 0.8732 0.7981 0.1138 0.057 Uiso 0.25 1 calc R U P . .
H4D H 0.8719 0.7500 0.0724 0.057 Uiso 0.5 2 calc R U P . .
H4E H 0.8757 0.7981 0.1966 0.057 Uiso 0.25 1 calc R U P . .
H4F H 0.8757 0.7019 0.1966 0.057 Uiso 0.25 1 calc R U P . .
C5 C 0.7104(2) 0.7500 -0.0617(3) 0.0409(7) Uani 1 2 d S T P . .
H5A H 0.6543 0.7500 -0.1128 0.061 Uiso 0.5 2 calc R U P . .
H5B H 0.7480 0.7981 -0.0784 0.061 Uiso 0.25 1 calc R U P . .
H5C H 0.7480 0.7019 -0.0784 0.061 Uiso 0.25 1 calc R U P . .
H5D H 0.7792 0.7500 -0.0669 0.061 Uiso 0.5 2 calc R U P . .
H5E H 0.6855 0.7019 -0.1013 0.061 Uiso 0.25 1 calc R U P . .
H5F H 0.6855 0.7981 -0.1013 0.061 Uiso 0.25 1 calc R U P . .
C6 C 0.5012(2) 0.7500 0.0060(3) 0.0383(7) Uani 1 2 d S T P . .
H6A H 0.4401 0.7500 0.0466 0.057 Uiso 0.5 2 calc R U P . .
H6B H 0.5066 0.7981 -0.0443 0.057 Uiso 0.25 1 calc R U P . .
H6C H 0.5066 0.7019 -0.0443 0.057 Uiso 0.25 1 calc R U P . .
H6D H 0.5288 0.7500 -0.0746 0.057 Uiso 0.5 2 calc R U P . .
H6E H 0.4622 0.7019 0.0163 0.057 Uiso 0.25 1 calc R U P . .
H6F H 0.4622 0.7981 0.0163 0.057 Uiso 0.25 1 calc R U P . .
C7 C 0.60587(19) 0.7500 0.5239(2) 0.0290(6) Uani 1 2 d DS T P . .
C8 C 0.5366(3) 0.6992(2) 0.5963(3) 0.0323(8) Uani 0.5 1 d D . P . .
C9 C 0.7070(3) 0.7171(3) 0.5342(3) 0.0392(10) Uani 0.5 1 d D . P . .
C10 C 0.6052(3) 0.8382(3) 0.5777(4) 0.0362(9) Uani 0.5 1 d D . P . .
C11 C 0.61272(15) 0.55632(16) 0.2315(2) 0.0345(5) Uani 1 1 d . . . . .
C12 C 0.50432(16) 0.54482(14) 0.2262(2) 0.0365(4) Uani 1 1 d . . . . .
C13 C 0.65548(17) 0.49123(15) 0.3175(2) 0.0433(5) Uani 1 1 d . . . . .
C14 C 0.65502(17) 0.54193(16) 0.1043(2) 0.0448(5) Uani 1 1 d D . . . .
O1 O 0.57554(13) 0.7500 0.40726(16) 0.0296(4) Uani 1 2 d S T P . .
O2 O 0.63675(10) 0.62957(11) 0.27509(15) 0.0338(3) Uani 1 1 d . . . . .
F1 F 0.5167(7) 0.6343(6) 0.5351(11) 0.0371(18) Uani 0.5 1 d D . P . .
F2 F 0.45629(13) 0.7500 0.61653(17) 0.0571(6) Uani 1 2 d DS T P . .
F3 F 0.5726(4) 0.6776(4) 0.7021(5) 0.0408(11) Uani 0.5 1 d D . P . .
F4 F 0.7065(5) 0.6392(4) 0.5309(8) 0.0472(15) Uani 0.5 1 d D . P . .
F5 F 0.75859(12) 0.7500 0.44097(16) 0.0546(6) Uani 1 2 d DS T P . .
F6 F 0.75100(13) 0.7500 0.63427(17) 0.0592(6) Uani 1 2 d DS T P . .
F7 F 0.5289(8) 0.8804(7) 0.5426(12) 0.0399(19) Uani 0.5 1 d D . P . .
F8 F 0.6818(5) 0.8803(4) 0.5430(8) 0.0513(16) Uani 0.5 1 d D . P . .
F9 F 0.6044(4) 0.8369(5) 0.6984(5) 0.0502(14) Uani 0.5 1 d D . P . .
F10 F 0.46205(11) 0.60921(17) 0.1737(2) 0.0488(7) Uani 0.823(7) 1 d . . P A 1
F11 F 0.46670(12) 0.5403(2) 0.33444(17) 0.0447(6) Uani 0.823(7) 1 d . . P A 1
F12 F 0.47824(13) 0.48121(17) 0.1650(3) 0.0544(7) Uani 0.823(7) 1 d . . P A 1
F10' F 0.4739(5) 0.5777(6) 0.1288(8) 0.031(2) Uiso 0.177(7) 1 d . . P A 2
F11' F 0.4804(6) 0.4628(5) 0.2180(11) 0.035(2) Uiso 0.177(7) 1 d . . P A 2
F12' F 0.4655(7) 0.5742(7) 0.3217(9) 0.039(3) Uiso 0.177(7) 1 d . . P A 2
F13 F 0.62586(12) 0.50060(13) 0.42728(15) 0.0626(5) Uani 1 1 d . . . . .
F14 F 0.63353(13) 0.41667(11) 0.28500(19) 0.0639(5) Uani 1 1 d . . . . .
F15 F 0.74832(11) 0.49708(12) 0.3180(2) 0.0758(6) Uani 1 1 d . . . . .
F16 F 0.6529(3) 0.46829(16) 0.0658(3) 0.0546(7) Uani 0.832(7) 1 d D . P B 3
F17 F 0.74287(12) 0.5713(2) 0.09953(17) 0.0558(9) Uani 0.832(7) 1 d D . P B 3
F18 F 0.6061(2) 0.58744(13) 0.02246(15) 0.0480(6) Uani 0.832(7) 1 d D . P B 3
F16' F 0.6274(10) 0.4654(7) 0.0647(17) 0.045(4) Uiso 0.168(7) 1 d D . P B 4
F17' F 0.7526(5) 0.5247(7) 0.1155(7) 0.036(3) Uiso 0.168(7) 1 d D . P B 4
F18' F 0.6422(8) 0.5909(6) 0.0233(9) 0.037(3) Uiso 0.168(7) 1 d D . P B 4
Mo1 Mo 0.63202(2) 0.7500 0.24735(2) 0.02661(10) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 2 0.0831
-3 -2 -10 0.1059
-1 7 -4 0.0885
3 5 7 0.0612
3 -2 10 0.0938
-8 0 4 0.0771
8 0 -4 0.0789
7 -5 0 0.0708
2 -4 -9 0.0887
-2 4 9 0.0788
-9 -2 -2 0.0901
7 4 4 0.0505
7 -2 7 0.0804
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
C2 C1 C4 129.7(2) . .
C2 C1 Mo1 78.32(16) . .
C4 C1 Mo1 151.9(2) . .
C1 C2 C5 122.0(2) . .
C1 C2 C3 119.7(2) . .
C5 C2 C3 118.3(2) . .
C1 C2 Mo1 61.19(15) . .
C5 C2 Mo1 176.8(2) . .
C3 C2 Mo1 58.49(13) . .
C6 C3 C2 124.7(2) . .
C6 C3 Mo1 157.8(2) . .
C2 C3 Mo1 77.51(16) . .
O1 C7 C8 107.4(2) . .
O1 C7 C8 107.4(2) . 7_575
C8 C7 C8 67.1(3) . 7_575
O1 C7 C9 111.3(2) . .
C8 C7 C9 111.4(2) . .
C8 C7 C9 139.3(3) 7_575 .
O1 C7 C9 111.3(2) . 7_575
C8 C7 C9 139.3(3) . 7_575
C8 C7 C9 111.4(2) 7_575 7_575
C9 C7 C9 41.6(3) . 7_575
O1 C7 C10 110.94(17) . .
C8 C7 C10 107.9(3) . .
C8 C7 C10 44.3(2) 7_575 .
C9 C7 C10 107.8(3) . .
C9 C7 C10 69.5(2) 7_575 .
O1 C7 C10 110.94(17) . 7_575
C8 C7 C10 44.3(2) . 7_575
C8 C7 C10 107.9(3) 7_575 7_575
C9 C7 C10 69.4(2) . 7_575
C9 C7 C10 107.8(3) 7_575 7_575
C10 C7 C10 135.5(3) . 7_575
C10 C8 F1 69.6(6) 7_575 .
C10 C8 F3 72.3(4) 7_575 .
F1 C8 F3 108.8(6) . .
C10 C8 F2 175.9(4) 7_575 .
F1 C8 F2 113.3(5) . .
F3 C8 F2 108.9(3) . .
C10 C8 F7 60.6(5) 7_575 7_575
F1 C8 F7 11.4(9) . 7_575
F3 C8 F7 98.5(7) . 7_575
F2 C8 F7 122.6(5) . 7_575
C10 C8 C7 70.4(3) 7_575 .
F1 C8 C7 108.7(7) . .
F3 C8 C7 111.6(4) . .
F2 C8 C7 105.6(3) . .
F7 C8 C7 109.5(7) 7_575 .
C10 C8 F9 55.3(3) 7_575 7_575
F1 C8 F9 101.0(7) . 7_575
F3 C8 F9 17.1(3) . 7_575
F2 C8 F9 125.7(3) . 7_575
F7 C8 F9 89.8(5) 7_575 7_575
C7 C8 F9 101.2(4) . 7_575
C10 C8 C8 121.9(3) 7_575 7_575
F1 C8 C8 145.6(6) . 7_575
F3 C8 C8 105.6(4) . 7_575
F2 C8 C8 54.00(16) . 7_575
F7 C8 C8 155.3(6) 7_575 7_575
C7 C8 C8 56.43(16) . 7_575
F9 C8 C8 111.9(3) 7_575 7_575
C9 C9 F4 178.3(4) 7_575 .
C9 C9 F5 66.71(19) 7_575 .
F4 C9 F5 112.1(5) . .
C9 C9 F6 66.83(19) 7_575 .
F4 C9 F6 114.8(5) . .
F5 C9 F6 102.1(3) . .
C9 C9 C7 69.21(17) 7_575 .
F4 C9 C7 110.3(4) . .
F5 C9 C7 107.3(3) . .
F6 C9 C7 109.8(3) . .
C9 C9 F8 167.1(3) 7_575 7_575
F4 C9 F8 13.1(5) . 7_575
F5 C9 F8 123.0(4) . 7_575
F6 C9 F8 115.7(4) . 7_575
C7 C9 F8 98.6(4) . 7_575
C9 C9 C10 121.1(2) 7_575 7_575
F4 C9 C10 59.2(4) . 7_575
F5 C9 C10 147.0(3) . 7_575
F6 C9 C10 110.5(3) . 7_575
C7 C9 C10 56.39(19) . 7_575
F8 C9 C10 46.0(3) 7_575 7_575
C8 C10 F9 79.0(4) 7_575 .
C8 C10 F7 70.1(5) 7_575 .
F9 C10 F7 107.0(7) . .
C8 C10 F8 173.5(6) 7_575 .
F9 C10 F8 107.5(5) . .
F7 C10 F8 107.2(6) . .
C8 C10 F1 59.6(5) 7_575 7_575
F9 C10 F1 109.4(8) . 7_575
F7 C10 F1 12.5(9) . 7_575
F8 C10 F1 116.8(6) . 7_575
C8 C10 F3 58.9(3) 7_575 7_575
F9 C10 F3 20.2(3) . 7_575
F7 C10 F3 96.4(8) . 7_575
F8 C10 F3 127.6(5) . 7_575
F1 C10 F3 95.3(6) 7_575 7_575
C8 C10 F4 160.4(5) 7_575 7_575
F9 C10 F4 110.0(5) . 7_575
F7 C10 F4 120.9(6) . 7_575
F8 C10 F4 17.4(4) . 7_575
F1 C10 F4 128.4(6) 7_575 7_575
F3 C10 F4 129.5(5) 7_575 7_575
C8 C10 C7 65.3(3) 7_575 .
F9 C10 C7 111.3(5) . .
F7 C10 C7 112.1(6) . .
F8 C10 C7 111.5(4) . .
F1 C10 C7 100.2(6) 7_575 .
F3 C10 C7 101.1(4) 7_575 .
F4 C10 C7 95.1(3) 7_575 .
C8 C10 C9 116.7(4) 7_575 7_575
F9 C10 C9 105.7(5) . 7_575
F7 C10 C9 147.3(7) . 7_575
F8 C10 C9 62.3(3) . 7_575
F1 C10 C9 142.6(6) 7_575 7_575
F3 C10 C9 114.6(4) 7_575 7_575
F4 C10 C9 44.8(3) 7_575 7_575
C7 C10 C9 54.2(2) . 7_575
O2 C11 C12 111.97(19) . .
O2 C11 C14 111.6(2) . .
C12 C11 C14 109.20(19) . .
O2 C11 C13 107.6(2) . .
C12 C11 C13 108.8(2) . .
C14 C11 C13 107.52(19) . .
F10' C12 F12' 112.9(6) . .
F12 C12 F11 108.4(2) . .
F12 C12 F10 106.6(2) . .
F11 C12 F10 105.0(2) . .
F10' C12 F11' 105.9(5) . .
F12' C12 F11' 108.4(6) . .
F10' C12 C11 108.2(4) . .
F12' C12 C11 110.2(5) . .
F12 C12 C11 113.5(2) . .
F11 C12 C11 111.92(19) . .
F10 C12 C11 110.9(2) . .
F11' C12 C11 111.2(4) . .
F13 C13 F15 108.0(2) . .
F13 C13 F14 107.0(2) . .
F15 C13 F14 107.7(2) . .
F13 C13 C11 111.5(2) . .
F15 C13 C11 109.8(2) . .
F14 C13 C11 112.7(2) . .
F16 C14 F17 110.6(2) . .
F16 C14 F18 106.8(2) . .
F17 C14 F18 104.1(2) . .
F18' C14 F16' 109.2(8) . .
F18' C14 F17' 110.1(5) . .
F16' C14 F17' 96.8(6) . .
F18' C14 C11 120.6(6) . .
F16 C14 C11 115.9(3) . .
F17 C14 C11 109.78(19) . .
F18 C14 C11 108.9(2) . .
F16' C14 C11 108.5(8) . .
F17' C14 C11 109.1(4) . .
C7 O1 Mo1 137.44(16) . .
C11 O2 Mo1 145.54(16) . .
F7 F1 C8 113(3) 7_575 .
F7 F1 C10 70(3) 7_575 7_575
C8 F1 C10 50.8(4) . 7_575
C8 F2 C8 72.0(3) 7_575 .
F9 F3 C8 113.1(14) 7_575 .
F9 F3 C10 64.5(12) 7_575 7_575
C8 F3 C10 48.9(3) . 7_575
F8 F4 C9 131(2) 7_575 .
F8 F4 C10 54.6(16) 7_575 7_575
C9 F4 C10 76.0(5) . 7_575
C9 F5 C9 46.6(4) 7_575 .
C9 F6 C9 46.3(4) 7_575 .
F1 F7 C10 97(4) 7_575 .
F1 F7 C8 56(3) 7_575 7_575
C10 F7 C8 49.4(4) . 7_575
F4 F8 C10 108.0(19) 7_575 .
F4 F8 C9 36.3(16) 7_575 7_575
C10 F8 C9 71.7(4) . 7_575
F3 F9 C10 95.4(13) 7_575 .
F3 F9 C8 49.8(11) 7_575 7_575
C10 F9 C8 45.8(3) . 7_575
C3 Mo1 C1 84.49(12) . .
C3 Mo1 O1 130.99(11) . .
C1 Mo1 O1 144.52(10) . .
C3 Mo1 O2 98.77(5) . .
C1 Mo1 O2 92.77(4) . .
O1 Mo1 O2 82.79(5) . .
C3 Mo1 O2 98.77(5) . 7_575
C1 Mo1 O2 92.77(4) . 7_575
O1 Mo1 O2 82.79(5) . 7_575
O2 Mo1 O2 162.03(9) . 7_575
C3 Mo1 C2 44.00(11) . .
C1 Mo1 C2 40.49(11) . .
O1 Mo1 C2 174.99(9) . .
O2 Mo1 C2 97.66(5) . .
O2 Mo1 C2 97.65(5) 7_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.407(4) .
C1 C4 1.481(4) .
C1 Mo1 1.898(3) .
C2 C5 1.501(4) .
C2 C3 1.510(4) .
C2 Mo1 2.122(3) .
C3 C6 1.480(4) .
C3 Mo1 1.853(3) .
C7 O1 1.370(3) .
C7 C8 1.528(4) .
C7 C8 1.528(4) 7_575
C7 C9 1.542(4) .
C7 C9 1.542(4) 7_575
C7 C10 1.584(5) .
C7 C10 1.584(5) 7_575
C8 C10 1.175(6) 7_575
C8 F1 1.308(9) .
C8 F3 1.335(6) .
C8 F2 1.437(4) .
C8 F7 1.455(10) 7_575
C8 F9 1.608(7) 7_575
C8 C8 1.690(8) 7_575
C9 C9 1.095(9) 7_575
C9 F4 1.295(8) .
C9 F5 1.385(4) .
C9 F6 1.391(4) .
C9 F8 1.661(8) 7_575
C9 C10 1.781(6) 7_575
C10 C8 1.175(6) 7_575
C10 F9 1.347(7) .
C10 F7 1.349(10) .
C10 F8 1.350(8) .
C10 F1 1.421(10) 7_575
C10 F3 1.486(7) 7_575
C10 F4 1.576(9) 7_575
C10 C9 1.781(6) 7_575
C11 O2 1.355(3) .
C11 C12 1.553(3) .
C11 C14 1.559(3) .
C11 C13 1.568(3) .
C12 F10' 1.291(7) .
C12 F12' 1.295(10) .
C12 F12 1.312(3) .
C12 F11 1.322(3) .
C12 F10 1.360(3) .
C12 F11' 1.408(9) .
C13 F13 1.304(3) .
C13 F15 1.323(3) .
C13 F14 1.328(3) .
C14 F18' 1.229(9) .
C14 F16 1.297(4) .
C14 F17 1.342(3) .
C14 F18 1.374(3) .
C14 F16' 1.403(11) .
C14 F17' 1.421(7) .
O1 Mo1 1.9555(18) .
O2 Mo1 2.0268(18) .
F1 F7 0.31(2) 7_575
F1 C10 1.420(10) 7_575
F2 C8 1.437(4) 7_575
F3 F9 0.514(7) 7_575
F3 C10 1.486(7) 7_575
F4 F8 0.496(10) 7_575
F4 C10 1.576(9) 7_575
F5 C9 1.385(4) 7_575
F6 C9 1.391(4) 7_575
F7 F1 0.31(2) 7_575
F7 C8 1.455(10) 7_575
F8 F4 0.496(10) 7_575
F8 C9 1.661(8) 7_575
F9 F3 0.514(7) 7_575
F9 C8 1.608(7) 7_575
Mo1 O2 2.0269(18) 7_575
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
C4 C1 C2 C5 0.000(0) . .
Mo1 C1 C2 C5 180.000(0) . .
C4 C1 C2 C3 180.0 . .
Mo1 C1 C2 C3 0.000(0) . .
C4 C1 C2 Mo1 180.0 . .
C1 C2 C3 C6 180.000(0) . .
C5 C2 C3 C6 0.0 . .
Mo1 C2 C3 C6 180.000(0) . .
C1 C2 C3 Mo1 0.0 . .
C5 C2 C3 Mo1 180.000(0) . .
O1 C7 C8 C10 102.5(3) . 7_575
C8 C7 C8 C10 -155.6(2) 7_575 7_575
C9 C7 C8 C10 -19.7(3) . 7_575
C9 C7 C8 C10 -58.8(5) 7_575 7_575
C10 C7 C8 C10 -137.9(4) . 7_575
O1 C7 C8 F1 43.2(6) . .
C8 C7 C8 F1 145.2(5) 7_575 .
C9 C7 C8 F1 -78.9(6) . .
C9 C7 C8 F1 -118.0(6) 7_575 .
C10 C7 C8 F1 162.9(6) . .
C10 C7 C8 F1 -59.2(6) 7_575 .
O1 C7 C8 F3 163.2(4) . .
C8 C7 C8 F3 -94.8(4) 7_575 .
C9 C7 C8 F3 41.0(5) . .
C9 C7 C8 F3 1.9(6) 7_575 .
C10 C7 C8 F3 -77.1(4) . .
C10 C7 C8 F3 60.7(4) 7_575 .
O1 C7 C8 F2 -78.7(2) . .
C8 C7 C8 F2 23.3(3) 7_575 .
C9 C7 C8 F2 159.2(3) . .
C9 C7 C8 F2 120.1(4) 7_575 .
C10 C7 C8 F2 41.0(3) . .
C10 C7 C8 F2 178.9(4) 7_575 .
O1 C7 C8 F7 55.2(5) . 7_575
C8 C7 C8 F7 157.2(5) 7_575 7_575
C9 C7 C8 F7 -66.9(5) . 7_575
C9 C7 C8 F7 -106.0(6) 7_575 7_575
C10 C7 C8 F7 174.9(5) . 7_575
C10 C7 C8 F7 -47.2(5) 7_575 7_575
O1 C7 C8 F9 149.1(3) . 7_575
C8 C7 C8 F9 -109.0(3) 7_575 7_575
C9 C7 C8 F9 26.9(4) . 7_575
C9 C7 C8 F9 -12.2(5) 7_575 7_575
C10 C7 C8 F9 -91.3(4) . 7_575
C10 C7 C8 F9 46.6(3) 7_575 7_575
O1 C7 C8 C8 -101.98(17) . 7_575
C9 C7 C8 C8 135.9(3) . 7_575
C9 C7 C8 C8 96.8(4) 7_575 7_575
C10 C7 C8 C8 17.68(18) . 7_575
C10 C7 C8 C8 155.6(2) 7_575 7_575
O1 C7 C9 C9 98.53(13) . 7_575
C8 C7 C9 C9 -141.6(2) . 7_575
C8 C7 C9 C9 -62.3(3) 7_575 7_575
C10 C7 C9 C9 -23.39(18) . 7_575
C10 C7 C9 C9 -156.20(18) 7_575 7_575
O1 C7 C9 F4 -79.8(5) . .
C8 C7 C9 F4 40.1(5) . .
C8 C7 C9 F4 119.5(5) 7_575 .
C9 C7 C9 F4 -178.3(4) 7_575 .
C10 C7 C9 F4 158.3(5) . .
C10 C7 C9 F4 25.5(5) 7_575 .
O1 C7 C9 F5 42.7(3) . .
C8 C7 C9 F5 162.5(3) . .
C8 C7 C9 F5 -118.1(3) 7_575 .
C9 C7 C9 F5 -55.9(3) 7_575 .
C10 C7 C9 F5 -79.3(3) . .
C10 C7 C9 F5 147.9(3) 7_575 .
O1 C7 C9 F6 152.8(2) . .
C8 C7 C9 F6 -87.4(3) . .
C8 C7 C9 F6 -8.0(5) 7_575 .
C9 C7 C9 F6 54.3(3) 7_575 .
C10 C7 C9 F6 30.9(4) . .
C10 C7 C9 F6 -101.9(3) 7_575 .
O1 C7 C9 F8 -85.9(4) . 7_575
C8 C7 C9 F8 33.9(4) . 7_575
C8 C7 C9 F8 113.3(5) 7_575 7_575
C9 C7 C9 F8 175.6(3) 7_575 7_575
C10 C7 C9 F8 152.2(4) . 7_575
C10 C7 C9 F8 19.4(4) 7_575 7_575
O1 C7 C9 C10 -105.27(19) . 7_575
C8 C7 C9 C10 14.6(3) . 7_575
C8 C7 C9 C10 93.9(4) 7_575 7_575
C9 C7 C9 C10 156.20(18) 7_575 7_575
C10 C7 C9 C10 132.8(4) . 7_575
O1 C7 C10 C8 93.8(3) . 7_575
C8 C7 C10 C8 -23.6(3) . 7_575
C9 C7 C10 C8 -144.1(3) . 7_575
C9 C7 C10 C8 -160.4(3) 7_575 7_575
C10 C7 C10 C8 -65.6(5) 7_575 7_575
O1 C7 C10 F9 159.8(4) . .
C8 C7 C10 F9 42.4(5) . .
C8 C7 C10 F9 66.1(4) 7_575 .
C9 C7 C10 F9 -78.0(4) . .
C9 C7 C10 F9 -94.4(4) 7_575 .
C10 C7 C10 F9 0.5(7) 7_575 .
O1 C7 C10 F7 40.0(7) . .
C8 C7 C10 F7 -77.3(7) . .
C8 C7 C10 F7 -53.7(7) 7_575 .
C9 C7 C10 F7 162.2(7) . .
C9 C7 C10 F7 145.9(7) 7_575 .
C10 C7 C10 F7 -119.3(7) 7_575 .
O1 C7 C10 F8 -80.1(5) . .
C8 C7 C10 F8 162.5(5) . .
C8 C7 C10 F8 -173.9(6) 7_575 .
C9 C7 C10 F8 42.0(6) . .
C9 C7 C10 F8 25.7(5) 7_575 .
C10 C7 C10 F8 120.6(6) 7_575 .
O1 C7 C10 F1 44.2(6) . 7_575
C8 C7 C10 F1 -73.2(6) . 7_575
C8 C7 C10 F1 -49.6(6) 7_575 7_575
C9 C7 C10 F1 166.3(5) . 7_575
C9 C7 C10 F1 150.0(6) 7_575 7_575
C10 C7 C10 F1 -115.2(6) 7_575 7_575
O1 C7 C10 F3 141.7(3) . 7_575
C8 C7 C10 F3 24.3(4) . 7_575
C8 C7 C10 F3 47.9(3) 7_575 7_575
C9 C7 C10 F3 -96.1(4) . 7_575
C9 C7 C10 F3 -112.5(4) 7_575 7_575
C10 C7 C10 F3 -17.6(7) 7_575 7_575
O1 C7 C10 F4 -86.3(4) . 7_575
C8 C7 C10 F4 156.3(4) . 7_575
C8 C7 C10 F4 179.9(5) 7_575 7_575
C9 C7 C10 F4 35.8(4) . 7_575
C9 C7 C10 F4 19.5(4) 7_575 7_575
C10 C7 C10 F4 114.3(5) 7_575 7_575
O1 C7 C10 C9 -105.8(3) . 7_575
C8 C7 C10 C9 136.8(3) . 7_575
C8 C7 C10 C9 160.4(3) 7_575 7_575
C9 C7 C10 C9 16.34(19) . 7_575
C10 C7 C10 C9 94.9(5) 7_575 7_575
O2 C11 C12 F10' 82.8(6) . .
C14 C11 C12 F10' -41.3(6) . .
C13 C11 C12 F10' -158.4(5) . .
O2 C11 C12 F12' -41.2(6) . .
C14 C11 C12 F12' -165.2(6) . .
C13 C11 C12 F12' 77.7(6) . .
O2 C11 C12 F12 168.4(3) . .
C14 C11 C12 F12 44.3(3) . .
C13 C11 C12 F12 -72.8(3) . .
O2 C11 C12 F11 -68.6(3) . .
C14 C11 C12 F11 167.4(3) . .
C13 C11 C12 F11 50.3(3) . .
O2 C11 C12 F10 48.4(3) . .
C14 C11 C12 F10 -75.7(3) . .
C13 C11 C12 F10 167.2(2) . .
O2 C11 C12 F11' -161.3(6) . .
C14 C11 C12 F11' 74.6(6) . .
C13 C11 C12 F11' -42.5(6) . .
O2 C11 C13 F13 57.7(3) . .
C12 C11 C13 F13 -63.9(3) . .
C14 C11 C13 F13 178.0(2) . .
O2 C11 C13 F15 -62.0(3) . .
C12 C11 C13 F15 176.5(2) . .
C14 C11 C13 F15 58.4(3) . .
O2 C11 C13 F14 177.99(19) . .
C12 C11 C13 F14 56.5(3) . .
C14 C11 C13 F14 -61.7(3) . .
O2 C11 C14 F18' -53.0(7) . .
C12 C11 C14 F18' 71.3(7) . .
C13 C11 C14 F18' -170.8(6) . .
O2 C11 C14 F16 166.0(3) . .
C12 C11 C14 F16 -69.7(3) . .
C13 C11 C14 F16 48.2(3) . .
O2 C11 C14 F17 39.8(3) . .
C12 C11 C14 F17 164.1(2) . .
C13 C11 C14 F17 -78.0(3) . .
O2 C11 C14 F18 -73.6(3) . .
C12 C11 C14 F18 50.7(3) . .
C13 C11 C14 F18 168.6(2) . .
O2 C11 C14 F16' -179.9(6) . .
C12 C11 C14 F16' -55.6(7) . .
C13 C11 C14 F16' 62.3(7) . .
O2 C11 C14 F17' 75.8(5) . .
C12 C11 C14 F17' -159.9(5) . .
C13 C11 C14 F17' -42.0(5) . .
C8 C7 O1 Mo1 -144.59(18) . .
C8 C7 O1 Mo1 144.59(18) 7_575 .
C9 C7 O1 Mo1 -22.40(19) . .
C9 C7 O1 Mo1 22.40(19) 7_575 .
C10 C7 O1 Mo1 97.7(2) . .
C10 C7 O1 Mo1 -97.7(2) 7_575 .
C12 C11 O2 Mo1 -64.5(3) . .
C14 C11 O2 Mo1 58.2(3) . .
C13 C11 O2 Mo1 175.91(17) . .
C10 C8 F1 F7 36(6) 7_575 7_575
F3 C8 F1 F7 -26(6) . 7_575
F2 C8 F1 F7 -147(6) . 7_575
C7 C8 F1 F7 96(6) . 7_575
F9 C8 F1 F7 -10(6) 7_575 7_575
C8 C8 F1 F7 153(5) 7_575 7_575
F3 C8 F1 C10 -62.0(5) . 7_575
F2 C8 F1 C10 176.8(4) . 7_575
F7 C8 F1 C10 -36(6) 7_575 7_575
C7 C8 F1 C10 59.7(5) . 7_575
F9 C8 F1 C10 -46.2(5) 7_575 7_575
C8 C8 F1 C10 117.1(8) 7_575 7_575
F1 C8 F2 C8 -142.9(7) . 7_575
F3 C8 F2 C8 95.9(4) . 7_575
F7 C8 F2 C8 -150.3(7) 7_575 7_575
C7 C8 F2 C8 -24.1(3) . 7_575
F9 C8 F2 C8 92.6(5) 7_575 7_575
C10 C8 F3 F9 5(2) 7_575 7_575
F1 C8 F3 F9 65(2) . 7_575
F2 C8 F3 F9 -171(2) . 7_575
F7 C8 F3 F9 60(2) 7_575 7_575
C7 C8 F3 F9 -55(2) . 7_575
C8 C8 F3 F9 -114(2) 7_575 7_575
F1 C8 F3 C10 60.3(7) . 7_575
F2 C8 F3 C10 -175.8(4) . 7_575
F7 C8 F3 C10 55.3(6) 7_575 7_575
C7 C8 F3 C10 -59.6(4) . 7_575
F9 C8 F3 C10 -5(2) 7_575 7_575
C8 C8 F3 C10 -119.2(3) 7_575 7_575
F5 C9 F4 F8 -147(3) . 7_575
F6 C9 F4 F8 97(3) . 7_575
C7 C9 F4 F8 -28(3) . 7_575
C10 C9 F4 F8 -3(3) 7_575 7_575
F5 C9 F4 C10 -144.2(3) . 7_575
F6 C9 F4 C10 99.9(4) . 7_575
C7 C9 F4 C10 -24.7(5) . 7_575
F8 C9 F4 C10 3(3) 7_575 7_575
F4 C9 F5 C9 178.7(5) . 7_575
F6 C9 F5 C9 -58.0(3) . 7_575
C7 C9 F5 C9 57.4(3) . 7_575
F8 C9 F5 C9 170.2(4) 7_575 7_575
C10 C9 F5 C9 111.6(6) 7_575 7_575
F4 C9 F6 C9 179.4(4) . 7_575
F5 C9 F6 C9 57.9(3) . 7_575
C7 C9 F6 C9 -55.6(3) . 7_575
F8 C9 F6 C9 -166.1(3) 7_575 7_575
C10 C9 F6 C9 -116.1(2) 7_575 7_575
C8 C10 F7 F1 -32(5) 7_575 7_575
F9 C10 F7 F1 -103(5) . 7_575
F8 C10 F7 F1 142(5) . 7_575
F3 C10 F7 F1 -86(5) 7_575 7_575
F4 C10 F7 F1 130(5) 7_575 7_575
C7 C10 F7 F1 19(5) . 7_575
C9 C10 F7 F1 77(5) 7_575 7_575
F9 C10 F7 C8 -71.1(5) . 7_575
F8 C10 F7 C8 173.8(6) . 7_575
F1 C10 F7 C8 32(5) 7_575 7_575
F3 C10 F7 C8 -53.5(4) 7_575 7_575
F4 C10 F7 C8 162.0(6) 7_575 7_575
C7 C10 F7 C8 51.2(5) . 7_575
C9 C10 F7 C8 108.7(10) 7_575 7_575
F9 C10 F8 F4 101(2) . 7_575
F7 C10 F8 F4 -144(2) . 7_575
F1 C10 F8 F4 -135(2) 7_575 7_575
F3 C10 F8 F4 103(2) 7_575 7_575
C7 C10 F8 F4 -21(3) . 7_575
C9 C10 F8 F4 2(2) 7_575 7_575
F9 C10 F8 C9 98.9(5) . 7_575
F7 C10 F8 C9 -146.4(7) . 7_575
F1 C10 F8 C9 -137.7(7) 7_575 7_575
F3 C10 F8 C9 100.9(6) 7_575 7_575
F4 C10 F8 C9 -2(2) 7_575 7_575
C7 C10 F8 C9 -23.4(4) . 7_575
C8 C10 F9 F3 -4.5(18) 7_575 7_575
F7 C10 F9 F3 61(2) . 7_575
F8 C10 F9 F3 175.4(18) . 7_575
F1 C10 F9 F3 48(2) 7_575 7_575
F4 C10 F9 F3 -166.4(18) 7_575 7_575
C7 C10 F9 F3 -62.2(19) . 7_575
C9 C10 F9 F3 -119.3(18) 7_575 7_575
F7 C10 F9 C8 65.0(6) . 7_575
F8 C10 F9 C8 179.8(6) . 7_575
F1 C10 F9 C8 52.0(5) 7_575 7_575
F3 C10 F9 C8 4.5(18) 7_575 7_575
F4 C10 F9 C8 -161.9(5) 7_575 7_575
C7 C10 F9 C8 -57.8(3) . 7_575
C9 C10 F9 C8 -114.9(4) 7_575 7_575
C6 C3 Mo1 C1 180.0 . .
C2 C3 Mo1 C1 0.0 . .
C6 C3 Mo1 O1 0.000(0) . .
C2 C3 Mo1 O1 180.000(0) . .
C6 C3 Mo1 O2 88.04(4) . .
C2 C3 Mo1 O2 -91.96(4) . .
C6 C3 Mo1 O2 -88.04(4) . 7_575
C2 C3 Mo1 O2 91.96(4) . 7_575
C6 C3 Mo1 C2 180.0 . .
C2 C1 Mo1 C3 0.0 . .
C4 C1 Mo1 C3 180.0 . .
C2 C1 Mo1 O1 180.000(0) . .
C4 C1 Mo1 O1 0.000(0) . .
C2 C1 Mo1 O2 98.55(5) . .
C4 C1 Mo1 O2 -81.45(5) . .
C2 C1 Mo1 O2 -98.55(5) . 7_575
C4 C1 Mo1 O2 81.45(5) . 7_575
C4 C1 Mo1 C2 180.000(0) . .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0264 -6.9959 1.9913 -0.2322 0.0836 0.9528
-2.9903 -1.9915 -10.0014 -0.9915 0.1759 -0.1577
-0.9702 6.9983 -3.9920 0.0509 -0.0087 -1.0397
3.0050 4.9898 7.0067 0.9123 -0.2457 -0.3299
2.9770 -2.0061 9.9973 0.7635 -0.1463 0.6598
-8.0037 0.0194 3.9796 0.2176 0.9165 0.0443
8.0037 -0.0194 -3.9796 -0.2176 -0.9165 -0.0443
6.9812 -5.0141 0.0101 -0.1835 -0.7094 0.7184
1.9999 -4.0025 -8.9933 -0.9496 -0.3266 0.1952
-1.9999 4.0025 8.9933 0.9496 0.3266 -0.1952
-9.0008 -1.9769 -2.0204 -0.4113 0.9427 0.0605
7.0050 3.9806 4.0166 0.6631 -0.7125 -0.2635
6.9804 -2.0158 7.0082 0.5713 -0.6204 0.6007
