# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 1898118'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 F2 Mo O8 P2'
_chemical_formula_sum            'C16 H8 F2 Mo O8 P2'
_chemical_formula_weight         524.10
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
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'

_cell_length_a                   13.9152(3)
_cell_length_b                   20.6660(4)
_cell_length_c                   6.43140(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1849.49(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0635 before and 0.0371 after correction. The Ratio of minimum to maximum transmission is 0.7704. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.199
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15356
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_min         1.971
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2144
_reflns_number_total             2297
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.109
_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)+(0.0173P)²+1.6404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45318(2) 0.750000 0.63987(3) 0.01245(6) Uani 1 2 d S T P . .
P1 P 0.36901(3) 0.66535(2) 0.81229(6) 0.01417(9) Uani 1 1 d . . . . .
F1 F 0.25940(7) 0.67570(5) 0.86230(16) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.40583(8) 0.63751(5) 1.03501(17) 0.0169(2) Uani 1 1 d . . . . .
O2 O 0.36158(8) 0.59493(5) 0.69940(17) 0.0172(2) Uani 1 1 d . . . . .
O3 O 0.60853(14) 0.750000 1.0034(3) 0.0327(5) Uani 1 2 d S T P . .
O4 O 0.57495(10) 0.64557(6) 0.3932(2) 0.0258(3) Uani 1 1 d . . . . .
O5 O 0.29665(13) 0.750000 0.2775(3) 0.0270(4) Uani 1 2 d S T P . .
C1 C 0.38914(11) 0.57074(8) 1.0429(3) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.39957(12) 0.53167(8) 1.2137(3) 0.0202(3) Uani 1 1 d . . . . .
H2 H 0.418401 0.548342 1.345198 0.024 Uiso 1 1 calc R . . . .
C3 C 0.38088(13) 0.46584(8) 1.1832(3) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.387061 0.436946 1.297307 0.027 Uiso 1 1 calc R . . . .
C4 C 0.35372(12) 0.44171(8) 0.9920(3) 0.0212(4) Uani 1 1 d . . . . .
H4 H 0.341496 0.396711 0.977540 0.025 Uiso 1 1 calc R . . . .
C5 C 0.34385(12) 0.48207(8) 0.8194(3) 0.0188(3) Uani 1 1 d . . . . .
H5 H 0.325049 0.465868 0.687316 0.023 Uiso 1 1 calc R . . . .
C6 C 0.36286(11) 0.54664(8) 0.8512(2) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.55386(18) 0.750000 0.8729(4) 0.0196(5) Uani 1 2 d S T P . .
C8 C 0.53034(12) 0.68230(8) 0.4826(2) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.35173(17) 0.750000 0.4077(4) 0.0183(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.3793(4) 7_575 ?
Mo1 P1 2.3794(4) . ?
Mo1 C7 2.052(2) . ?
Mo1 C8 2.0330(17) 7_575 ?
Mo1 C8 2.0330(17) . ?
Mo1 C9 2.055(2) . ?
P1 F1 1.5735(10) . ?
P1 O1 1.6265(12) . ?
P1 O2 1.6297(12) . ?
O1 C1 1.4001(19) . ?
O2 C6 1.3961(19) . ?
O3 C7 1.133(3) . ?
O4 C8 1.137(2) . ?
O5 C9 1.135(3) . ?
C1 C2 1.371(2) . ?
C1 C6 1.379(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(2) . ?

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
P1 Mo1 P1 94.65(2) 7_575 . ?
C7 Mo1 P1 89.75(5) . 7_575 ?
C7 Mo1 P1 89.75(5) . . ?
C7 Mo1 C9 179.67(9) . . ?
C8 Mo1 P1 176.16(5) 7_575 . ?
C8 Mo1 P1 89.19(5) 7_575 7_575 ?
C8 Mo1 P1 89.19(5) . . ?
C8 Mo1 P1 176.16(5) . 7_575 ?
C8 Mo1 C7 90.15(7) . . ?
C8 Mo1 C7 90.15(7) 7_575 . ?
C8 Mo1 C8 86.97(9) 7_575 . ?
C8 Mo1 C9 90.08(6) . . ?
C8 Mo1 C9 90.08(6) 7_575 . ?
C9 Mo1 P1 90.02(4) . 7_575 ?
C9 Mo1 P1 90.02(5) . . ?
F1 P1 Mo1 118.20(4) . . ?
F1 P1 O1 99.99(6) . . ?
F1 P1 O2 98.68(6) . . ?
O1 P1 Mo1 121.03(5) . . ?
O1 P1 O2 95.53(6) . . ?
O2 P1 Mo1 118.69(4) . . ?
C1 O1 P1 109.16(10) . . ?
C6 O2 P1 109.03(10) . . ?
C2 C1 O1 126.28(15) . . ?
C2 C1 C6 122.12(15) . . ?
C6 C1 O1 111.57(13) . . ?
C1 C2 H2 121.9 . . ?
C1 C2 C3 116.14(16) . . ?
C3 C2 H2 121.9 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.83(16) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.33(16) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.9 . . ?
C6 C5 C4 116.29(16) . . ?
C6 C5 H5 121.9 . . ?
C1 C6 O2 111.73(13) . . ?
C5 C6 O2 125.96(15) . . ?
C5 C6 C1 122.28(15) . . ?
O3 C7 Mo1 179.1(2) . . ?
O4 C8 Mo1 178.38(15) . . ?
O5 C9 Mo1 179.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 1898120'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 F2 Mo O8 P2'
_chemical_formula_sum            'C28 H16 F2 Mo O8 P2'
_chemical_formula_weight         676.29
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5271(6)
_cell_length_b                   7.6758(3)
_cell_length_c                   21.0653(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.373(2)
_cell_angle_gamma                90
_cell_volume                     2639.11(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0493 before and 0.0346 after correction. The Ratio of minimum to maximum transmission is 0.8362. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.252
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.973
_diffrn_reflns_theta_min         1.995
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5702
_reflns_number_total             6334
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+1.5479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.81011(2) 0.11361(2) 0.75190(2) 0.01069(4) Uani 1 1 d . . . . .
P1 P 0.73590(2) 0.27363(5) 0.80786(2) 0.01225(8) Uani 1 1 d . . . . .
P2 P 0.83037(2) 0.37631(5) 0.69927(2) 0.01117(8) Uani 1 1 d . . . . .
F1 F 0.78768(6) 0.39449(12) 0.86870(5) 0.01858(19) Uani 1 1 d . . . . .
F2 F 0.82882(6) 0.55051(12) 0.73841(5) 0.01771(19) Uani 1 1 d . . . . .
O1 O 0.68776(7) 0.15438(14) 0.84315(6) 0.0151(2) Uani 1 1 d . . . . .
O2 O 0.66901(7) 0.42100(14) 0.77058(6) 0.0162(2) Uani 1 1 d . . . . .
O3 O 0.76370(6) 0.41707(14) 0.62515(5) 0.0135(2) Uani 1 1 d . . . . .
O4 O 0.91537(6) 0.42306(14) 0.69001(5) 0.0135(2) Uani 1 1 d . . . . .
O5 O 0.64854(7) 0.04113(16) 0.62354(6) 0.0212(2) Uani 1 1 d . . . . .
O6 O 0.90354(7) -0.12643(15) 0.68033(6) 0.0222(3) Uani 1 1 d . . . . .
O7 O 0.97485(7) 0.20086(16) 0.87650(6) 0.0233(3) Uani 1 1 d . . . . .
O8 O 0.77793(9) -0.21640(16) 0.83013(7) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.63460(9) 0.2222(2) 0.87351(8) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.65706(10) 0.2001(2) 0.94293(8) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.708766 0.151053 0.969055 0.022 Uiso 1 1 calc R . . . .
C3 C 0.60315(11) 0.2504(2) 0.97416(8) 0.0208(3) Uani 1 1 d . . . . .
H3 H 0.617429 0.234614 1.021833 0.025 Uiso 1 1 calc R . . . .
C4 C 0.52850(11) 0.3237(2) 0.93549(9) 0.0218(3) Uani 1 1 d . . . . .
H4 H 0.491650 0.359223 0.956726 0.026 Uiso 1 1 calc R . . . .
C5 C 0.50739(10) 0.3453(2) 0.86596(9) 0.0199(3) Uani 1 1 d . . . . .
H5 H 0.456057 0.396337 0.840099 0.024 Uiso 1 1 calc R . . . .
C6 C 0.55995(9) 0.2937(2) 0.83284(8) 0.0155(3) Uani 1 1 d . . . . .
C7 C 0.53525(9) 0.3118(2) 0.75815(8) 0.0157(3) Uani 1 1 d . . . . .
C8 C 0.45491(10) 0.2765(2) 0.71439(9) 0.0209(3) Uani 1 1 d . . . . .
H8 H 0.415792 0.238369 0.732893 0.025 Uiso 1 1 calc R . . . .
C9 C 0.43160(11) 0.2965(2) 0.64450(9) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.376850 0.271485 0.615590 0.031 Uiso 1 1 calc R . . . .
C10 C 0.48758(12) 0.3526(2) 0.61649(9) 0.0249(4) Uani 1 1 d . . . . .
H10 H 0.471322 0.365080 0.568493 0.030 Uiso 1 1 calc R . . . .
C11 C 0.56737(11) 0.3904(2) 0.65855(9) 0.0213(3) Uani 1 1 d . . . . .
H11 H 0.605988 0.430233 0.639798 0.026 Uiso 1 1 calc R . . . .
C12 C 0.58994(9) 0.3693(2) 0.72832(8) 0.0156(3) Uani 1 1 d . . . . .
C13 C 0.77181(9) 0.55672(19) 0.58465(7) 0.0133(3) Uani 1 1 d . . . . .
C14 C 0.71417(10) 0.6887(2) 0.57050(8) 0.0175(3) Uani 1 1 d . . . . .
H14 H 0.674042 0.688982 0.591001 0.021 Uiso 1 1 calc R . . . .
C15 C 0.71579(11) 0.8208(2) 0.52591(8) 0.0218(3) Uani 1 1 d . . . . .
H15 H 0.676782 0.912477 0.515872 0.026 Uiso 1 1 calc R . . . .
C16 C 0.77461(11) 0.8185(2) 0.49598(8) 0.0221(3) Uani 1 1 d . . . . .
H16 H 0.775728 0.908649 0.465430 0.026 Uiso 1 1 calc R . . . .
C17 C 0.83146(10) 0.6851(2) 0.51069(8) 0.0192(3) Uani 1 1 d . . . . .
H17 H 0.871267 0.684734 0.489854 0.023 Uiso 1 1 calc R . . . .
C18 C 0.83162(9) 0.5507(2) 0.55558(7) 0.0139(3) Uani 1 1 d . . . . .
C19 C 0.89258(9) 0.4082(2) 0.57032(8) 0.0142(3) Uani 1 1 d . . . . .
C20 C 0.91591(10) 0.3371(2) 0.51886(8) 0.0192(3) Uani 1 1 d . . . . .
H20 H 0.889641 0.375737 0.473188 0.023 Uiso 1 1 calc R . . . .
C21 C 0.97668(11) 0.2114(2) 0.53344(9) 0.0223(3) Uani 1 1 d . . . . .
H21 H 0.991374 0.164027 0.497820 0.027 Uiso 1 1 calc R . . . .
C22 C 1.01609(10) 0.1545(2) 0.59997(9) 0.0210(3) Uani 1 1 d . . . . .
H22 H 1.058290 0.069668 0.609910 0.025 Uiso 1 1 calc R . . . .
C23 C 0.99393(9) 0.2216(2) 0.65203(8) 0.0169(3) Uani 1 1 d . . . . .
H23 H 1.020272 0.182584 0.697638 0.020 Uiso 1 1 calc R . . . .
C24 C 0.93272(9) 0.34627(19) 0.63621(8) 0.0133(3) Uani 1 1 d . . . . .
C25 C 0.70578(10) 0.0674(2) 0.67033(8) 0.0153(3) Uani 1 1 d . . . . .
C26 C 0.87128(9) -0.0374(2) 0.70544(8) 0.0154(3) Uani 1 1 d . . . . .
C27 C 0.91687(10) 0.1671(2) 0.83175(8) 0.0151(3) Uani 1 1 d . . . . .
C28 C 0.79016(10) -0.1013(2) 0.80124(8) 0.0177(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.3891(4) . ?
Mo1 P2 2.3892(4) . ?
Mo1 C25 2.0326(16) . ?
Mo1 C26 2.0532(16) . ?
Mo1 C27 2.0507(16) . ?
Mo1 C28 2.0466(16) . ?
P1 F1 1.5744(10) . ?
P1 O1 1.5999(11) . ?
P1 O2 1.6124(11) . ?
P2 F2 1.5764(9) . ?
P2 O3 1.6035(11) . ?
P2 O4 1.6118(11) . ?
O1 C1 1.4081(17) . ?
O2 C12 1.4040(19) . ?
O3 C13 1.4092(18) . ?
O4 C24 1.4055(18) . ?
O5 C25 1.139(2) . ?
O6 C26 1.1333(19) . ?
O7 C27 1.136(2) . ?
O8 C28 1.137(2) . ?
C1 C2 1.379(2) . ?
C1 C6 1.389(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(2) . ?
C6 C7 1.478(2) . ?
C7 C8 1.400(2) . ?
C7 C12 1.396(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C13 C14 1.384(2) . ?
C13 C18 1.394(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(2) . ?
C18 C19 1.480(2) . ?
C19 C20 1.401(2) . ?
C19 C24 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(2) . ?

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
P2 Mo1 P1 89.700(14) . . ?
C25 Mo1 P1 91.32(4) . . ?
C25 Mo1 P2 89.71(4) . . ?
C25 Mo1 C26 87.92(6) . . ?
C25 Mo1 C27 177.64(6) . . ?
C25 Mo1 C28 91.22(6) . . ?
C26 Mo1 P1 176.57(4) . . ?
C26 Mo1 P2 93.65(4) . . ?
C27 Mo1 P1 89.45(4) . . ?
C27 Mo1 P2 88.06(4) . . ?
C27 Mo1 C26 91.44(6) . . ?
C28 Mo1 P1 86.52(4) . . ?
C28 Mo1 P2 176.13(4) . . ?
C28 Mo1 C26 90.15(6) . . ?
C28 Mo1 C27 91.06(6) . . ?
F1 P1 Mo1 116.66(4) . . ?
F1 P1 O1 101.77(6) . . ?
F1 P1 O2 94.83(6) . . ?
O1 P1 Mo1 114.16(4) . . ?
O1 P1 O2 102.39(6) . . ?
O2 P1 Mo1 123.39(4) . . ?
F2 P2 Mo1 116.06(4) . . ?
F2 P2 O3 101.44(6) . . ?
F2 P2 O4 93.86(5) . . ?
O3 P2 Mo1 115.96(4) . . ?
O3 P2 O4 102.51(6) . . ?
O4 P2 Mo1 122.98(4) . . ?
C1 O1 P1 123.21(10) . . ?
C12 O2 P1 119.02(10) . . ?
C13 O3 P2 122.65(9) . . ?
C24 O4 P2 119.04(9) . . ?
C2 C1 O1 117.11(14) . . ?
C2 C1 C6 122.90(14) . . ?
C6 C1 O1 119.76(13) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.18(15) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.65(15) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.18(15) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.52(15) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 116.56(15) . . ?
C1 C6 C7 122.56(14) . . ?
C5 C6 C7 120.87(14) . . ?
C8 C7 C6 121.11(14) . . ?
C12 C7 C6 121.74(14) . . ?
C12 C7 C8 117.12(15) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.97(16) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.45(16) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.94(16) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.03(16) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 O2 119.01(14) . . ?
C11 C12 O2 118.30(14) . . ?
C11 C12 C7 122.49(15) . . ?
C14 C13 O3 117.40(13) . . ?
C14 C13 C18 122.44(14) . . ?
C18 C13 O3 119.90(13) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.10(15) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.92(15) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.02(15) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.42(15) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 117.11(14) . . ?
C13 C18 C19 122.21(14) . . ?
C17 C18 C19 120.67(14) . . ?
C20 C19 C18 121.14(14) . . ?
C24 C19 C18 121.71(13) . . ?
C24 C19 C20 117.04(14) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.13(15) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.15(15) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.10(15) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.76(15) . . ?
C24 C23 H23 120.6 . . ?
C19 C24 O4 118.80(13) . . ?
C23 C24 O4 118.18(14) . . ?
C23 C24 C19 122.82(14) . . ?
O5 C25 Mo1 178.16(13) . . ?
O6 C26 Mo1 177.26(13) . . ?
O7 C27 Mo1 177.93(14) . . ?
O8 C28 Mo1 177.28(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 1898119'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H12 F2 Mo O8 P2'
_chemical_formula_sum            'C24 H12 F2 Mo O8 P2'
_chemical_formula_weight         624.22
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   43.6028(6)
_cell_length_b                   9.9809(2)
_cell_length_c                   10.58170(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4605.10(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7729
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.902
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0503 before and 0.0308 after correction. The Ratio of minimum to maximum transmission is 0.8790. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10131
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.913
_diffrn_reflns_theta_min         2.844
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                2601
_reflns_number_total             2624
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1145 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0145
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+3.2988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.000000 0.500000 0.08033(2) 0.01169(6) Uani 1 2 d S T P . .
P1 P 0.03867(2) 0.54087(6) 0.23496(5) 0.01103(11) Uani 1 1 d . . . . .
F1 F 0.03931(3) 0.68108(12) 0.30488(12) 0.0175(3) Uani 1 1 d . . . . .
O1 O 0.07306(3) 0.53854(15) 0.18120(15) 0.0127(3) Uani 1 1 d . . . . .
O2 O 0.04017(3) 0.44311(16) 0.35474(15) 0.0150(3) Uani 1 1 d . . . . .
O3 O 0.04929(5) 0.5543(2) -0.13454(19) 0.0360(5) Uani 1 1 d . . . . .
O4 O 0.01886(4) 0.19148(18) 0.09416(19) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.09887(5) 0.5188(2) 0.2572(2) 0.0111(4) Uani 1 1 d . . . . .
C2 C 0.12697(5) 0.5485(2) 0.2071(2) 0.0123(4) Uani 1 1 d . . . . .
H2 H 0.128651 0.587275 0.125369 0.015 Uiso 1 1 calc R . . . .
C3 C 0.15345(5) 0.5204(2) 0.2794(2) 0.0142(4) Uani 1 1 d . . . . .
H3 H 0.173129 0.537681 0.244488 0.017 Uiso 1 1 calc R . . . .
C4 C 0.15126(5) 0.4687(2) 0.3987(2) 0.0137(4) Uani 1 1 d . . . . .
H4 H 0.169373 0.451585 0.445859 0.016 Uiso 1 1 calc R . . . .
C5 C 0.12216(5) 0.4404(2) 0.4528(2) 0.0122(4) Uani 1 1 d . . . . .
C6 C 0.09543(5) 0.4645(2) 0.3790(2) 0.0113(4) Uani 1 1 d . . . . .
C7 C 0.06644(5) 0.4313(2) 0.4306(2) 0.0123(4) Uani 1 1 d . . . . .
C8 C 0.06321(5) 0.3825(2) 0.5496(2) 0.0158(4) Uani 1 1 d . . . . .
H8 H 0.043466 0.363315 0.582965 0.019 Uiso 1 1 calc R . . . .
C9 C 0.08986(5) 0.3607(2) 0.6228(2) 0.0159(4) Uani 1 1 d . . . . .
H9 H 0.087855 0.326370 0.706150 0.019 Uiso 1 1 calc R . . . .
C10 C 0.11844(5) 0.38801(19) 0.5766(2) 0.0147(4) Uani 1 1 d . . . . .
H10 H 0.135966 0.371731 0.627616 0.018 Uiso 1 1 calc R . . . .
C11 C 0.03167(5) 0.5362(3) -0.0576(2) 0.0211(5) Uani 1 1 d . . . . .
C12 C 0.01216(5) 0.3015(2) 0.0869(2) 0.0181(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.3846(6) . ?
Mo1 P1 2.3847(6) 2_565 ?
Mo1 C11 2.042(2) 2_565 ?
Mo1 C11 2.042(2) . ?
Mo1 C12 2.052(2) . ?
Mo1 C12 2.052(2) 2_565 ?
P1 F1 1.5832(13) . ?
P1 O1 1.6041(15) . ?
P1 O2 1.6008(16) . ?
O1 C1 1.397(2) . ?
O2 C7 1.404(2) . ?
O3 C11 1.134(3) . ?
O4 C12 1.139(3) . ?
C1 C2 1.368(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.414(3) . ?
C3 C4 1.367(3) . ?
C4 C5 1.420(3) . ?
C5 C6 1.424(3) . ?
C5 C10 1.419(3) . ?
C6 C7 1.416(3) . ?
C7 C8 1.358(3) . ?
C8 C9 1.413(3) . ?
C9 C10 1.366(3) . ?

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
P1 Mo1 P1 93.35(3) . 2_565 ?
C11 Mo1 P1 88.98(7) 2_565 2_565 ?
C11 Mo1 P1 88.98(7) . . ?
C11 Mo1 P1 177.56(7) 2_565 . ?
C11 Mo1 P1 177.56(7) . 2_565 ?
C11 Mo1 C11 88.70(13) . 2_565 ?
C11 Mo1 C12 91.15(10) . . ?
C11 Mo1 C12 91.61(10) . 2_565 ?
C11 Mo1 C12 91.15(10) 2_565 2_565 ?
C11 Mo1 C12 91.61(10) 2_565 . ?
C12 Mo1 P1 87.67(7) 2_565 2_565 ?
C12 Mo1 P1 87.67(7) . . ?
C12 Mo1 P1 89.68(6) 2_565 . ?
C12 Mo1 P1 89.68(6) . 2_565 ?
C12 Mo1 C12 176.15(14) . 2_565 ?
F1 P1 Mo1 118.96(5) . . ?
F1 P1 O1 99.33(8) . . ?
F1 P1 O2 99.67(8) . . ?
O1 P1 Mo1 114.53(6) . . ?
O2 P1 Mo1 117.90(6) . . ?
O2 P1 O1 103.52(8) . . ?
C1 O1 P1 123.43(14) . . ?
C7 O2 P1 122.50(13) . . ?
O1 C1 C6 119.74(18) . . ?
C2 C1 O1 117.87(19) . . ?
C2 C1 C6 122.34(19) . . ?
C1 C2 C3 118.6(2) . . ?
C4 C3 C2 121.18(19) . . ?
C3 C4 C5 120.7(2) . . ?
C4 C5 C6 118.43(19) . . ?
C10 C5 C4 123.21(19) . . ?
C10 C5 C6 118.36(19) . . ?
C1 C6 C5 118.73(18) . . ?
C1 C6 C7 122.62(19) . . ?
C7 C6 C5 118.65(19) . . ?
O2 C7 C6 119.21(19) . . ?
C8 C7 O2 118.43(19) . . ?
C8 C7 C6 122.3(2) . . ?
C7 C8 C9 118.6(2) . . ?
C10 C9 C8 121.5(2) . . ?
C9 C10 C5 120.6(2) . . ?
O3 C11 Mo1 179.0(3) . . ?
O4 C12 Mo1 178.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3d
_database_code_depnum_ccdc_archive 'CCDC 1898121'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 F2 Mo O8 P2'
_chemical_formula_sum            'C30 H20 F2 Mo O8 P2'
_chemical_formula_weight         704.34
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0915(3)
_cell_length_b                   12.3578(5)
_cell_length_c                   13.8479(5)
_cell_angle_alpha                104.240(2)
_cell_angle_beta                 98.951(3)
_cell_angle_gamma                100.618(3)
_cell_volume                     1448.86(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5795
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.317
_cell_measurement_theta_min      2.332
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0790 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.7719. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.990
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5693
_reflns_number_total             6977
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.014
_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)+(0.0249P)²+0.6814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C9(H9), C2(H2), C15(H15), C11(H11), C25(H25), C22(H22),
 C18(H18), C23(H23), C10(H10), C24(H24), C3(H3), C16(H16), C4(H4), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.22459(2) 0.40434(2) 0.13470(2) 0.01662(6) Uani 1 1 d . . . . .
P2 P 0.27476(7) 0.23631(5) 0.17760(5) 0.01910(13) Uani 1 1 d . . . . .
P1 P 0.26168(7) 0.49563(5) 0.31409(4) 0.01780(13) Uani 1 1 d . . . . .
F2 F 0.39672(15) 0.25380(12) 0.27752(10) 0.0247(3) Uani 1 1 d . . . . .
F1 F 0.17231(15) 0.42433(12) 0.37561(10) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.42159(17) 0.52955(14) 0.39407(11) 0.0191(3) Uani 1 1 d . . . . .
O1 O 0.19891(18) 0.61026(14) 0.34253(12) 0.0221(4) Uani 1 1 d . . . . .
O3 O 0.34129(19) 0.15240(14) 0.09764(12) 0.0223(4) Uani 1 1 d . . . . .
O4 O 0.13110(19) 0.15797(14) 0.20090(13) 0.0241(4) Uani 1 1 d . . . . .
O6 O 0.1545(2) 0.27659(18) -0.10151(14) 0.0391(5) Uani 1 1 d . . . . .
O8 O 0.1586(2) 0.63102(17) 0.08973(16) 0.0439(5) Uani 1 1 d . . . . .
O7 O 0.5700(2) 0.4751(2) 0.10940(15) 0.0448(5) Uani 1 1 d . . . . .
O5 O -0.1267(2) 0.3200(2) 0.13423(17) 0.0498(6) Uani 1 1 d . . . . .
C13 C 0.5617(3) 0.5713(2) 0.36957(17) 0.0204(5) Uani 1 1 d . . . . .
C28 C 0.1810(3) 0.3230(2) -0.01690(19) 0.0239(5) Uani 1 1 d . . . . .
C1 C 0.2636(3) 0.6970(2) 0.43529(17) 0.0204(5) Uani 1 1 d . . . . .
C6 C 0.4022(3) 0.7708(2) 0.44179(18) 0.0210(5) Uani 1 1 d . . . . .
C12 C 0.6647(3) 0.5017(2) 0.36739(18) 0.0240(5) Uani 1 1 d . . . . .
H12 H 0.639605 0.430064 0.381889 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5949(3) 0.6785(2) 0.35242(17) 0.0208(5) Uani 1 1 d . . . . .
C5 C 0.4604(3) 0.8598(2) 0.53177(19) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.554673 0.912392 0.539023 0.029 Uiso 1 1 calc R . . . .
C27 C -0.0013(3) 0.3501(2) 0.13425(19) 0.0280(6) Uani 1 1 d . . . . .
C19 C 0.3560(3) -0.0338(2) 0.12103(17) 0.0232(5) Uani 1 1 d . . . . .
C14 C 0.4287(3) 0.0736(2) 0.11707(17) 0.0218(5) Uani 1 1 d . . . . .
C21 C 0.1534(3) -0.0274(2) 0.22295(18) 0.0225(5) Uani 1 1 d . . . . .
C9 C 0.7371(3) 0.7116(2) 0.32812(18) 0.0259(5) Uani 1 1 d . . . . .
H9 H 0.763621 0.783654 0.314680 0.031 Uiso 1 1 calc R . . . .
C26 C 0.1372(3) 0.0837(2) 0.26310(19) 0.0228(5) Uani 1 1 d . . . . .
C20 C 0.1859(3) -0.0661(2) 0.11756(18) 0.0261(5) Uani 1 1 d . . . . .
H20A H 0.131055 -0.029734 0.071616 0.031 Uiso 1 1 calc R . . . .
H20B H 0.147986 -0.150345 0.089963 0.031 Uiso 1 1 calc R . . . .
C30 C 0.1829(3) 0.5487(2) 0.10488(19) 0.0266(6) Uani 1 1 d . . . . .
C2 C 0.1840(3) 0.7072(2) 0.51294(18) 0.0236(5) Uani 1 1 d . . . . .
H2 H 0.089835 0.654708 0.505988 0.028 Uiso 1 1 calc R . . . .
C29 C 0.4497(3) 0.4522(2) 0.12371(18) 0.0269(6) Uani 1 1 d . . . . .
C15 C 0.5842(3) 0.1058(2) 0.12457(18) 0.0270(6) Uani 1 1 d . . . . .
H15 H 0.629882 0.180201 0.121704 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8045(3) 0.5373(2) 0.3439(2) 0.0300(6) Uani 1 1 d . . . . .
H11 H 0.876117 0.490153 0.341962 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1202(3) 0.1240(2) 0.36202(19) 0.0258(6) Uani 1 1 d . . . . .
H25 H 0.110729 0.200587 0.387265 0.031 Uiso 1 1 calc R . . . .
C22 C 0.1490(3) -0.0983(2) 0.28684(19) 0.0251(5) Uani 1 1 d . . . . .
H22 H 0.159138 -0.174814 0.261964 0.030 Uiso 1 1 calc R . . . .
C18 C 0.4485(3) -0.1103(2) 0.13241(19) 0.0307(6) Uani 1 1 d . . . . .
H18 H 0.402932 -0.185021 0.134730 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4848(3) 0.7572(2) 0.35436(18) 0.0241(5) Uani 1 1 d . . . . .
H7A H 0.542598 0.834125 0.356214 0.029 Uiso 1 1 calc R . . . .
H7B H 0.407109 0.727857 0.289765 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1302(3) -0.0601(2) 0.3859(2) 0.0263(6) Uani 1 1 d . . . . .
H23 H 0.126339 -0.110475 0.427832 0.032 Uiso 1 1 calc R . . . .
C10 C 0.8399(3) 0.6415(2) 0.3233(2) 0.0304(6) Uani 1 1 d . . . . .
H10 H 0.935134 0.665352 0.305664 0.037 Uiso 1 1 calc R . . . .
C24 C 0.1171(3) 0.0517(2) 0.4237(2) 0.0274(6) Uani 1 1 d . . . . .
H24 H 0.106047 0.078535 0.492007 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2457(3) 0.7964(2) 0.60153(19) 0.0276(6) Uani 1 1 d . . . . .
H3 H 0.193494 0.805346 0.656280 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6733(3) 0.0283(3) 0.13637(19) 0.0335(7) Uani 1 1 d . . . . .
H16 H 0.780837 0.049152 0.141657 0.040 Uiso 1 1 calc R . . . .
C4 C 0.3825(3) 0.8723(2) 0.61050(19) 0.0279(6) Uani 1 1 d . . . . .
H4 H 0.423331 0.933516 0.671157 0.034 Uiso 1 1 calc R . . . .
C17 C 0.6048(3) -0.0795(3) 0.14037(19) 0.0355(7) Uani 1 1 d . . . . .
H17 H 0.665429 -0.132834 0.148651 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P2 2.3968(6) . ?
Mo1 P1 2.4037(6) . ?
Mo1 C28 2.032(2) . ?
Mo1 C27 2.038(3) . ?
Mo1 C30 2.015(3) . ?
Mo1 C29 2.063(3) . ?
P2 F2 1.5741(14) . ?
P2 O3 1.5943(16) . ?
P2 O4 1.6018(17) . ?
P1 F1 1.5758(14) . ?
P1 O2 1.6006(16) . ?
P1 O1 1.6065(16) . ?
O2 C13 1.408(3) . ?
O1 C1 1.414(3) . ?
O3 C14 1.414(3) . ?
O4 C26 1.408(3) . ?
O6 C28 1.136(3) . ?
O8 C30 1.140(3) . ?
O7 C29 1.139(3) . ?
O5 C27 1.132(3) . ?
C13 C12 1.382(3) . ?
C13 C8 1.390(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.380(3) . ?
C6 C5 1.396(3) . ?
C6 C7 1.512(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(3) . ?
C8 C9 1.400(3) . ?
C8 C7 1.518(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C19 C14 1.388(3) . ?
C19 C20 1.514(3) . ?
C19 C18 1.396(3) . ?
C14 C15 1.376(3) . ?
C21 C26 1.393(3) . ?
C21 C20 1.513(3) . ?
C21 C22 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C26 C25 1.381(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C10 H10 0.9500 . ?
C24 H24 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?

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
P2 Mo1 P1 87.83(2) . . ?
C28 Mo1 P2 91.75(7) . . ?
C28 Mo1 P1 176.79(7) . . ?
C28 Mo1 C27 89.27(10) . . ?
C28 Mo1 C29 86.40(10) . . ?
C27 Mo1 P2 89.93(8) . . ?
C27 Mo1 P1 87.54(7) . . ?
C27 Mo1 C29 175.67(10) . . ?
C30 Mo1 P2 177.59(7) . . ?
C30 Mo1 P1 89.77(7) . . ?
C30 Mo1 C28 90.63(10) . . ?
C30 Mo1 C27 89.76(10) . . ?
C30 Mo1 C29 90.56(10) . . ?
C29 Mo1 P2 89.93(7) . . ?
C29 Mo1 P1 96.78(7) . . ?
F2 P2 Mo1 117.80(6) . . ?
F2 P2 O3 99.76(8) . . ?
F2 P2 O4 99.67(9) . . ?
O3 P2 Mo1 116.39(6) . . ?
O3 P2 O4 106.42(9) . . ?
O4 P2 Mo1 114.50(7) . . ?
F1 P1 Mo1 115.71(6) . . ?
F1 P1 O2 94.75(8) . . ?
F1 P1 O1 99.45(8) . . ?
O2 P1 Mo1 124.92(6) . . ?
O2 P1 O1 102.40(9) . . ?
O1 P1 Mo1 115.13(6) . . ?
C13 O2 P1 122.40(14) . . ?
C1 O1 P1 121.12(14) . . ?
C14 O3 P2 127.35(14) . . ?
C26 O4 P2 126.25(15) . . ?
C12 C13 O2 116.2(2) . . ?
C12 C13 C8 122.6(2) . . ?
C8 C13 O2 121.1(2) . . ?
O6 C28 Mo1 178.9(2) . . ?
C6 C1 O1 117.8(2) . . ?
C2 C1 O1 118.9(2) . . ?
C2 C1 C6 123.3(2) . . ?
C1 C6 C5 117.1(2) . . ?
C1 C6 C7 121.5(2) . . ?
C5 C6 C7 121.4(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.3(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C8 C9 116.6(2) . . ?
C13 C8 C7 124.0(2) . . ?
C9 C8 C7 119.4(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
O5 C27 Mo1 179.8(3) . . ?
C14 C19 C20 122.2(2) . . ?
C14 C19 C18 116.7(2) . . ?
C18 C19 C20 121.0(2) . . ?
C19 C14 O3 120.0(2) . . ?
C15 C14 O3 117.1(2) . . ?
C15 C14 C19 122.8(2) . . ?
C26 C21 C20 121.5(2) . . ?
C22 C21 C26 116.8(2) . . ?
C22 C21 C20 121.6(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C21 C26 O4 120.0(2) . . ?
C25 C26 O4 117.4(2) . . ?
C25 C26 C21 122.6(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 C19 110.7(2) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O8 C30 Mo1 178.7(2) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(2) . . ?
C3 C2 H2 121.0 . . ?
O7 C29 Mo1 174.5(2) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.2(2) . . ?
C24 C25 H25 120.4 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C6 C7 C8 116.2(2) . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 1898123'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 F4 O8 P4 Pt, C6 H5 Cl'
_chemical_formula_sum            'C46 H29 Cl F4 O8 P4 Pt'
_chemical_formula_weight         1140.11
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   15.2985(4)
_cell_length_b                   15.2985(4)
_cell_length_c                   8.8050(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2060.76(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2923
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.334
_exptl_absorpt_coefficient_mu    3.701
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0995 before and 0.0610 after correction. The Ratio of minimum to maximum transmission is 0.7406. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18431
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.881
_diffrn_reflns_theta_min         1.883
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1935
_reflns_number_total             2476
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.7301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          
;
The chlorobenzene was disordered across a symmetry element.  The occupancies
were fixed at 0.25.  Restraints and constraints were applied to maintain
sensible geometric and thermal parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-Cl1 \\sim C16-Cl1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C11) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(Cl1) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl1(0.25) C11(0.25) C12(0.25) H12(0.25) C13(0.25) H13(0.25)
 C14(0.25) H14(0.25) C15(0.25) H15(0.25) C16(0.25) H16(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C3(H3), C8(H8), C10(H10), C4(H4), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16)
5.b Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.250000 0.750000 0.000000 0.02244(10) Uani 1 4 d S T P . .
P1 P 0.33940(8) 0.83265(8) 0.13933(14) 0.0231(3) Uani 1 1 d . . . . .
F1 F 0.31512(18) 0.93154(18) 0.1656(3) 0.0323(7) Uani 1 1 d . . . . .
Cl1 Cl 0.7307(10) 0.749(5) 0.5037(9) 0.082(4) Uani 0.25 1 d D U . A -1
O1 O 0.3548(2) 0.8034(2) 0.3113(3) 0.0278(8) Uani 1 1 d . . . . .
O2 O 0.4372(2) 0.8462(2) 0.0779(3) 0.0278(8) Uani 1 1 d . . . . .
C1 C 0.4221(3) 0.8392(3) 0.4004(5) 0.0272(12) Uani 1 1 d . . . . .
C7 C 0.5025(3) 0.8842(3) 0.1701(6) 0.0283(11) Uani 1 1 d . . . . .
C6 C 0.4948(3) 0.8769(3) 0.3282(6) 0.0267(11) Uani 1 1 d . . . . .
C2 C 0.4146(4) 0.8330(4) 0.5532(6) 0.0337(13) Uani 1 1 d . . . . .
H2 H 0.364383 0.807408 0.598611 0.040 Uiso 1 1 calc R . . . .
C9 C 0.6398(4) 0.9550(4) 0.1946(7) 0.0483(16) Uani 1 1 d . . . . .
H9 H 0.689016 0.982014 0.148389 0.058 Uiso 1 1 calc R . . . .
C3 C 0.4833(4) 0.8656(4) 0.6425(7) 0.0435(16) Uani 1 1 d . . . . .
H3 H 0.479222 0.861515 0.749965 0.052 Uiso 1 1 calc R . . . .
C5 C 0.5638(4) 0.9097(4) 0.4213(7) 0.0370(14) Uani 1 1 d . . . . .
C8 C 0.5718(4) 0.9225(4) 0.1029(6) 0.0402(14) Uani 1 1 d . . . . .
H8 H 0.574605 0.927557 -0.004573 0.048 Uiso 1 1 calc R . . . .
C10 C 0.6360(4) 0.9482(4) 0.3488(7) 0.0460(15) Uani 1 1 d . . . . .
H10 H 0.683077 0.969809 0.408345 0.055 Uiso 1 1 calc R . . . .
C4 C 0.5545(4) 0.9022(4) 0.5810(7) 0.0467(17) Uani 1 1 d . . . . .
H4 H 0.599497 0.923594 0.645393 0.056 Uiso 1 1 calc R . . . .
C11 C 0.7487(10) 0.750(4) 0.6942(11) 0.067(3) Uani 0.25 1 d . U . A -1
C12 C 0.8338(9) 0.750(3) 0.7493(14) 0.066(3) Uani 0.25 1 d DG U . A -1
H12 H 0.881695 0.750078 0.680501 0.079 Uiso 0.25 1 calc R . . A -1
C13 C 0.8490(9) 0.751(2) 0.9049(15) 0.065(3) Uani 0.25 1 d G U . A -1
H13 H 0.907163 0.751539 0.942536 0.078 Uiso 0.25 1 calc R . . A -1
C14 C 0.7789(10) 0.752(3) 1.0055(12) 0.067(3) Uani 0.25 1 d G U . A -1
H14 H 0.789284 0.752096 1.111881 0.080 Uiso 0.25 1 calc R . . A -1
C15 C 0.6938(9) 0.751(3) 0.9504(14) 0.067(3) Uani 0.25 1 d G U . A -1
H15 H 0.645936 0.751191 1.019193 0.081 Uiso 0.25 1 calc R . . A -1
C16 C 0.6787(9) 0.750(3) 0.7948(15) 0.067(3) Uani 0.25 1 d DG U . A -1
H16 H 0.620465 0.749730 0.757158 0.081 Uiso 0.25 1 calc R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pt1 P1 2.2303(12) . ?
Pt1 P1 2.2303(12) 2_565 ?
Pt1 P1 2.2303(12) 7_565 ?
Pt1 P1 2.2303(12) 8_665 ?
P1 F1 1.575(3) . ?
P1 O1 1.596(3) . ?
P1 O2 1.604(3) . ?
Cl1 C11 1.700(12) . ?
O1 C1 1.406(6) . ?
O2 C7 1.412(6) . ?
C1 C6 1.405(7) . ?
C1 C2 1.354(7) . ?
C7 C6 1.401(7) . ?
C7 C8 1.348(7) . ?
C6 C5 1.428(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.408(8) . ?
C9 C10 1.363(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.339(9) . ?
C5 C10 1.405(8) . ?
C5 C4 1.418(7) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?

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
P1 Pt1 P1 107.61(3) . 7_565 ?
P1 Pt1 P1 107.61(3) 7_565 2_565 ?
P1 Pt1 P1 113.26(6) . 2_565 ?
P1 Pt1 P1 107.61(3) 2_565 8_665 ?
P1 Pt1 P1 107.61(3) . 8_665 ?
P1 Pt1 P1 113.25(6) 7_565 8_665 ?
F1 P1 Pt1 118.74(12) . . ?
F1 P1 O1 99.47(17) . . ?
F1 P1 O2 98.34(18) . . ?
O1 P1 Pt1 116.97(13) . . ?
O1 P1 O2 102.61(18) . . ?
O2 P1 Pt1 117.37(13) . . ?
C1 O1 P1 121.9(3) . . ?
C7 O2 P1 121.3(3) . . ?
C6 C1 O1 119.1(4) . . ?
C2 C1 O1 117.8(5) . . ?
C2 C1 C6 123.1(5) . . ?
C6 C7 O2 118.6(4) . . ?
C8 C7 O2 118.9(5) . . ?
C8 C7 C6 122.5(5) . . ?
C1 C6 C5 118.0(5) . . ?
C7 C6 C1 123.3(5) . . ?
C7 C6 C5 118.7(5) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.9(6) . . ?
C3 C2 H2 121.1 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(6) . . ?
C4 C3 H3 119.0 . . ?
C10 C5 C6 117.9(6) . . ?
C10 C5 C4 124.3(6) . . ?
C4 C5 C6 117.8(6) . . ?
C7 C8 C9 118.9(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C9 C10 C5 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C12 C11 Cl1 119.7(7) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 Cl1 120.3(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?

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
Pt1 P1 O1 C1 167.1(3) . . . . ?
Pt1 P1 O2 C7 -168.8(3) . . . . ?
P1 O1 C1 C6 -22.4(6) . . . . ?
P1 O1 C1 C2 159.5(4) . . . . ?
P1 O2 C7 C6 26.4(6) . . . . ?
P1 O2 C7 C8 -156.6(4) . . . . ?
F1 P1 O1 C1 -63.8(4) . . . . ?
F1 P1 O2 C7 62.7(4) . . . . ?
Cl1 C11 C12 C13 180(5) . . . . ?
Cl1 C11 C16 C15 -180(5) . . . . ?
O1 P1 O2 C7 -39.1(4) . . . . ?
O1 C1 C6 C7 2.7(8) . . . . ?
O1 C1 C6 C5 -177.6(5) . . . . ?
O1 C1 C2 C3 177.6(5) . . . . ?
O2 P1 O1 C1 37.1(4) . . . . ?
O2 C7 C6 C1 -4.7(8) . . . . ?
O2 C7 C6 C5 175.5(5) . . . . ?
O2 C7 C8 C9 -175.6(5) . . . . ?
C1 C6 C5 C10 -179.4(5) . . . . ?
C1 C6 C5 C4 -0.2(9) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C7 C6 C5 C10 0.4(8) . . . . ?
C7 C6 C5 C4 179.6(6) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
C6 C7 C8 C9 1.3(9) . . . . ?
C6 C5 C10 C9 0.7(9) . . . . ?
C6 C5 C4 C3 0.1(11) . . . . ?
C2 C1 C6 C7 -179.4(6) . . . . ?
C2 C1 C6 C5 0.3(9) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C8 C7 C6 C1 178.4(5) . . . . ?
C8 C7 C6 C5 -1.4(8) . . . . ?
C8 C9 C10 C5 -0.9(10) . . . . ?
C10 C9 C8 C7 -0.2(10) . . . . ?
C10 C5 C4 C3 179.3(6) . . . . ?
C4 C5 C10 C9 -178.5(7) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3e
_database_code_depnum_ccdc_archive 'CCDC 1898122'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 Mo O10 P2'
_chemical_formula_sum            'C26 H18 Mo O10 P2'
_chemical_formula_weight         648.28
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2570(2)
_cell_length_b                   11.6685(3)
_cell_length_c                   14.7840(4)
_cell_angle_alpha                69.9560(10)
_cell_angle_beta                 76.9430(10)
_cell_angle_gamma                83.4250(10)
_cell_volume                     1302.45(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0566 before and 0.0381 after correction. The Ratio of minimum to maximum transmission is 0.8362. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24212
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.967
_diffrn_reflns_theta_min         1.496
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5682
_reflns_number_total             6269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.022
_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)+(0.0263P)²+0.6962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C17(H17), C24(H24), C8(H8), C6(H6), C19(H19), C18(H18), C25(H25),
 C14(H14), C13(H13), C7(H7), C12(H12)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.91696(2) 0.18276(2) 0.80441(2) 0.01449(4) Uani 1 1 d . . . . .
P2 P 0.75414(5) 0.37059(4) 0.79580(3) 0.01589(9) Uani 1 1 d . . . . .
P1 P 0.78088(5) 0.14129(4) 0.69019(3) 0.01685(9) Uani 1 1 d . . . . .
O9 O 0.57836(14) 0.36014(10) 0.87151(8) 0.0173(2) Uani 1 1 d . . . . .
O8 O 0.84841(14) 0.46787(10) 0.82004(9) 0.0191(2) Uani 1 1 d . . . . .
O5 O 0.85695(15) 0.02805(10) 0.65350(8) 0.0195(2) Uani 1 1 d . . . . .
O10 O 0.68756(15) 0.45382(11) 0.69908(8) 0.0208(3) Uani 1 1 d . . . . .
O6 O 0.78695(16) 0.25162(11) 0.58676(9) 0.0222(3) Uani 1 1 d . . . . .
O7 O 0.59080(15) 0.10363(11) 0.72165(9) 0.0235(3) Uani 1 1 d . . . . .
O4 O 1.13794(17) -0.06017(12) 0.81917(10) 0.0319(3) Uani 1 1 d . . . . .
O1 O 1.18568(17) 0.33949(12) 0.62899(10) 0.0305(3) Uani 1 1 d . . . . .
O3 O 0.66729(18) 0.03110(14) 0.99552(11) 0.0358(3) Uani 1 1 d . . . . .
O2 O 1.08783(19) 0.22360(13) 0.96089(11) 0.0354(3) Uani 1 1 d . . . . .
C5 C 0.8002(2) 0.01000(16) 0.57706(12) 0.0192(3) Uani 1 1 d . . . . .
C16 C 0.7595(2) 0.57158(15) 0.83539(12) 0.0184(3) Uani 1 1 d . . . . .
C22 C 0.4928(2) 0.46709(14) 0.88223(11) 0.0170(3) Uani 1 1 d . . . . .
C4 C 1.0582(2) 0.02704(16) 0.81279(12) 0.0200(3) Uani 1 1 d . . . . .
C21 C 0.5851(2) 0.56961(14) 0.86590(11) 0.0173(3) Uani 1 1 d . . . . .
C23 C 0.3245(2) 0.46668(16) 0.91180(12) 0.0214(3) Uani 1 1 d . . . . .
H23 H 0.265434 0.396958 0.921122 0.026 Uiso 1 1 calc R . . . .
C10 C 0.7451(2) 0.11223(16) 0.50495(12) 0.0199(3) Uani 1 1 d . . . . .
C17 C 0.8467(2) 0.66984(16) 0.82310(13) 0.0227(4) Uani 1 1 d . . . . .
H17 H 0.964350 0.669025 0.802423 0.027 Uiso 1 1 calc R . . . .
C11 C 0.7374(2) 0.23166(16) 0.50887(13) 0.0227(4) Uani 1 1 d . . . . .
C24 C 0.2393(2) 0.57185(17) 0.92838(13) 0.0254(4) Uani 1 1 d . . . . .
H24 H 0.121654 0.572537 0.949160 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4973(2) 0.67460(15) 0.88369(12) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.6978(2) -0.02687(19) 0.42334(13) 0.0290(4) Uani 1 1 d . . . . .
H8 H 0.661996 -0.041161 0.371558 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8053(3) -0.10468(17) 0.57293(13) 0.0267(4) Uani 1 1 d . . . . .
H6 H 0.844070 -0.171971 0.622038 0.032 Uiso 1 1 calc R . . . .
C3 C 0.7509(2) 0.08545(16) 0.92469(13) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.6941(2) 0.09348(18) 0.42553(13) 0.0248(4) Uani 1 1 d . . . . .
C19 C 0.5898(3) 0.77623(16) 0.87061(13) 0.0264(4) Uani 1 1 d . . . . .
H19 H 0.533538 0.847179 0.882082 0.032 Uiso 1 1 calc R . . . .
C18 C 0.7583(3) 0.77310(16) 0.84182(13) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.817911 0.841918 0.834103 0.032 Uiso 1 1 calc R . . . .
C25 C 0.3226(2) 0.67230(17) 0.91511(13) 0.0249(4) Uani 1 1 d . . . . .
H25 H 0.262503 0.741792 0.927148 0.030 Uiso 1 1 calc R . . . .
C2 C 1.0282(2) 0.21120(15) 0.90263(13) 0.0216(3) Uani 1 1 d . . . . .
C14 C 0.6413(3) 0.1963(2) 0.35265(14) 0.0323(4) Uani 1 1 d . . . . .
H14 H 0.607692 0.185497 0.298817 0.039 Uiso 1 1 calc R . . . .
C1 C 1.0886(2) 0.28233(15) 0.69101(13) 0.0200(3) Uani 1 1 d . . . . .
C26 C 0.8008(3) 0.51749(17) 0.61125(13) 0.0299(4) Uani 1 1 d . . . . .
H26A H 0.737699 0.570737 0.562793 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.870133 0.458273 0.584198 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.871968 0.566931 0.626817 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.6378(3) 0.3104(2) 0.35833(15) 0.0371(5) Uani 1 1 d . . . . .
H13 H 0.602639 0.378188 0.308153 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4658(2) 0.17691(19) 0.76382(16) 0.0314(4) Uani 1 1 d . . . . .
H15A H 0.466984 0.261066 0.718611 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.488655 0.175756 0.826349 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.356198 0.143966 0.775302 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.7523(3) -0.12268(18) 0.49470(14) 0.0306(4) Uani 1 1 d . . . . .
H7 H 0.754683 -0.202913 0.491721 0.037 Uiso 1 1 calc R . . . .
C12 C 0.6858(3) 0.32991(18) 0.43800(14) 0.0322(4) Uani 1 1 d . . . . .
H12 H 0.682167 0.409774 0.441915 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P2 2.4163(4) . ?
Mo1 P1 2.4270(4) . ?
Mo1 C4 2.0258(17) . ?
Mo1 C3 2.0500(18) . ?
Mo1 C2 2.0165(18) . ?
Mo1 C1 2.0341(18) . ?
P2 O9 1.6085(12) . ?
P2 O8 1.6218(12) . ?
P2 O10 1.6034(12) . ?
P1 O5 1.6069(12) . ?
P1 O6 1.6213(12) . ?
P1 O7 1.6002(13) . ?
O9 C22 1.4016(19) . ?
O8 C16 1.4014(19) . ?
O5 C5 1.4019(19) . ?
O10 C26 1.436(2) . ?
O6 C11 1.402(2) . ?
O7 C15 1.435(2) . ?
O4 C4 1.134(2) . ?
O1 C1 1.140(2) . ?
O3 C3 1.137(2) . ?
O2 C2 1.139(2) . ?
C5 C10 1.411(2) . ?
C5 C6 1.356(2) . ?
C16 C21 1.409(2) . ?
C16 C17 1.361(2) . ?
C22 C21 1.413(2) . ?
C22 C23 1.359(2) . ?
C21 C20 1.424(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(2) . ?
C10 C11 1.408(2) . ?
C10 C9 1.423(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.413(3) . ?
C11 C12 1.364(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(3) . ?
C20 C19 1.418(3) . ?
C20 C25 1.412(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(3) . ?
C8 C7 1.362(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(3) . ?
C9 C14 1.413(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.360(3) . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.359(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.418(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?

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
P2 Mo1 P1 92.391(15) . . ?
C4 Mo1 P2 178.45(5) . . ?
C4 Mo1 P1 89.03(5) . . ?
C4 Mo1 C3 88.73(7) . . ?
C4 Mo1 C1 91.58(7) . . ?
C3 Mo1 P2 91.81(5) . . ?
C3 Mo1 P1 92.96(5) . . ?
C2 Mo1 P2 88.88(5) . . ?
C2 Mo1 P1 177.97(5) . . ?
C2 Mo1 C4 89.72(7) . . ?
C2 Mo1 C3 85.42(7) . . ?
C2 Mo1 C1 90.92(7) . . ?
C1 Mo1 P2 87.79(5) . . ?
C1 Mo1 P1 90.71(5) . . ?
C1 Mo1 C3 176.33(7) . . ?
O9 P2 Mo1 116.66(4) . . ?
O9 P2 O8 102.55(6) . . ?
O8 P2 Mo1 112.58(4) . . ?
O10 P2 Mo1 122.75(5) . . ?
O10 P2 O9 96.96(6) . . ?
O10 P2 O8 102.34(6) . . ?
O5 P1 Mo1 116.46(5) . . ?
O5 P1 O6 101.63(6) . . ?
O6 P1 Mo1 114.19(5) . . ?
O7 P1 Mo1 120.86(5) . . ?
O7 P1 O5 97.20(7) . . ?
O7 P1 O6 103.52(7) . . ?
C22 O9 P2 119.04(10) . . ?
C16 O8 P2 119.34(10) . . ?
C5 O5 P1 119.25(10) . . ?
C26 O10 P2 120.95(12) . . ?
C11 O6 P1 119.55(11) . . ?
C15 O7 P1 119.95(12) . . ?
O5 C5 C10 118.97(15) . . ?
C6 C5 O5 118.95(15) . . ?
C6 C5 C10 122.04(16) . . ?
O8 C16 C21 119.44(14) . . ?
C17 C16 O8 118.22(16) . . ?
C17 C16 C21 122.30(16) . . ?
O9 C22 C21 118.85(15) . . ?
C23 C22 O9 118.66(15) . . ?
C23 C22 C21 122.44(15) . . ?
O4 C4 Mo1 178.66(15) . . ?
C16 C21 C22 123.19(15) . . ?
C16 C21 C20 118.68(16) . . ?
C22 C21 C20 118.10(16) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.71(17) . . ?
C24 C23 H23 120.6 . . ?
C5 C10 C9 118.53(16) . . ?
C11 C10 C5 122.66(15) . . ?
C11 C10 C9 118.81(16) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.49(18) . . ?
C18 C17 H17 120.8 . . ?
O6 C11 C10 119.49(15) . . ?
C12 C11 O6 118.42(16) . . ?
C12 C11 C10 122.07(17) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.14(17) . . ?
C25 C24 H24 119.4 . . ?
C19 C20 C21 118.37(17) . . ?
C25 C20 C21 118.72(16) . . ?
C25 C20 C19 122.91(16) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.69(17) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.07(17) . . ?
C7 C6 H6 120.5 . . ?
O3 C3 Mo1 174.87(16) . . ?
C8 C9 C10 118.59(17) . . ?
C8 C9 C14 123.04(17) . . ?
C14 C9 C10 118.37(17) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.64(17) . . ?
C18 C19 H19 119.7 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.52(17) . . ?
C19 C18 H18 119.2 . . ?
C24 C25 C20 120.89(16) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
O2 C2 Mo1 177.34(16) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.05(18) . . ?
C13 C14 H14 119.5 . . ?
O1 C1 Mo1 178.28(15) . . ?
O10 C26 H26A 109.5 . . ?
O10 C26 H26B 109.5 . . ?
O10 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.04(18) . . ?
C12 C13 H13 119.5 . . ?
O7 C15 H15A 109.5 . . ?
O7 C15 H15B 109.5 . . ?
O7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C7 C6 121.07(18) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C11 C12 C13 118.64(19) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
