# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_fma-414-1-2nd
_database_code_depnum_ccdc_archive 'CCDC 2239585'
loop_
_audit_author_name
_audit_author_address
'Masero F.'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
maserof@ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        
'Molybdenum bis(benzoylmethanate) dichloride pyridine'
_chemical_formula_moiety         'C35 H27 Cl2 Mo N O4'
_chemical_formula_sum            'C35 H27 Cl2 Mo N O4'
_chemical_formula_weight         692.41
_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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.6472(5)
_cell_length_b                   18.5664(6)
_cell_length_c                   11.5099(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.7610(10)
_cell_angle_gamma                90
_cell_volume                     3026.77(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      36.21
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0792 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.9241.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_recrystallization_method 
'from pyridine/pentane at - 35 degree Celsius.'
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            84193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5957
_reflns_number_total             6686
_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, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.046
_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)+(0.0163P)²+3.4154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0542
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36)
;
_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
Mo01 Mo 0.71665(2) 0.52919(2) 0.27391(2) 0.01003(4) Uani 1 1 d . . . . .
Cl1 Cl 0.62769(3) 0.43967(2) 0.34977(3) 0.01527(8) Uani 1 1 d . . . . .
Cl2 Cl 0.80447(3) 0.61736(2) 0.19447(4) 0.01692(8) Uani 1 1 d . . . . .
O1 O 0.81194(8) 0.53994(6) 0.44044(10) 0.0151(2) Uani 1 1 d . . . . .
O2 O 0.81259(8) 0.44680(6) 0.27410(10) 0.0136(2) Uani 1 1 d . . . . .
O3 O 0.58981(8) 0.57452(6) 0.18542(10) 0.0132(2) Uani 1 1 d . . . . .
O4 O 0.69162(8) 0.48400(6) 0.10511(10) 0.0135(2) Uani 1 1 d . . . . .
N2 N 0.67330(10) 0.61647(8) 0.38925(12) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.84351(13) 0.57248(9) 0.68249(15) 0.0185(3) Uani 1 1 d . . . . .
H1 H 0.787878 0.591766 0.630415 0.022 Uiso 1 1 calc R U . . .
C2 C 0.87287(14) 0.59639(10) 0.80033(16) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.836835 0.631497 0.829129 0.029 Uiso 1 1 calc R U . . .
C3 C 0.95475(14) 0.56909(10) 0.87617(16) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.974971 0.585870 0.956626 0.029 Uiso 1 1 calc R U . . .
C4 C 1.00718(13) 0.51741(10) 0.83494(15) 0.0202(4) Uani 1 1 d . . . . .
H4 H 1.063310 0.498932 0.887084 0.024 Uiso 1 1 calc R U . . .
C5 C 0.97773(12) 0.49264(9) 0.71754(15) 0.0154(3) Uani 1 1 d . . . . .
H5 H 1.013489 0.456925 0.689673 0.019 Uiso 1 1 calc R U . . .
C6 C 0.89555(12) 0.52011(9) 0.64017(14) 0.0137(3) Uani 1 1 d . . . . .
C7 C 0.86250(11) 0.49473(9) 0.51410(14) 0.0135(3) Uani 1 1 d . . . . .
C8 C 0.88637(12) 0.42731(9) 0.47930(15) 0.0157(3) Uani 1 1 d . . . . .
H8 H 0.916863 0.393454 0.538402 0.019 Uiso 1 1 calc R U . . .
C9 C 0.86584(11) 0.40898(8) 0.35802(14) 0.0129(3) Uani 1 1 d . . . . .
C10 C 0.90740(11) 0.34361(9) 0.31698(15) 0.0141(3) Uani 1 1 d . . . . .
C11 C 0.98549(12) 0.30836(9) 0.38969(16) 0.0187(3) Uani 1 1 d . . . . .
H11 H 1.013533 0.325984 0.468162 0.022 Uiso 1 1 calc R U . . .
C12 C 1.02224(13) 0.24774(10) 0.34780(17) 0.0227(4) Uani 1 1 d . . . . .
H12 H 1.074947 0.223683 0.398046 0.027 Uiso 1 1 calc R U . . .
C13 C 0.98241(13) 0.22199(10) 0.23279(17) 0.0236(4) Uani 1 1 d . . . . .
H13 H 1.007928 0.180560 0.204179 0.028 Uiso 1 1 calc R U . . .
C14 C 0.90512(13) 0.25709(10) 0.15981(17) 0.0231(4) Uani 1 1 d . . . . .
H14 H 0.877611 0.239630 0.081087 0.028 Uiso 1 1 calc R U . . .
C15 C 0.86810(12) 0.31745(9) 0.20153(16) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.815356 0.341315 0.151003 0.023 Uiso 1 1 calc R U . . .
C16 C 0.46962(12) 0.68879(9) 0.15660(14) 0.0154(3) Uani 1 1 d . . . . .
H16 H 0.505790 0.676387 0.234899 0.018 Uiso 1 1 calc R U . . .
C17 C 0.40609(13) 0.74514(9) 0.14166(15) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.400018 0.772028 0.209522 0.022 Uiso 1 1 calc R U . . .
C18 C 0.35107(12) 0.76273(9) 0.02813(16) 0.0187(3) Uani 1 1 d . . . . .
H18 H 0.307308 0.801415 0.018237 0.022 Uiso 1 1 calc R U . . .
C19 C 0.36033(12) 0.72356(10) -0.07063(15) 0.0192(4) Uani 1 1 d . . . . .
H19 H 0.322338 0.735257 -0.148301 0.023 Uiso 1 1 calc R U . . .
C20 C 0.42481(12) 0.66724(9) -0.05703(14) 0.0153(3) Uani 1 1 d . . . . .
H20 H 0.430629 0.640605 -0.125253 0.018 Uiso 1 1 calc R U . . .
C21 C 0.48107(11) 0.64980(8) 0.05699(14) 0.0125(3) Uani 1 1 d . . . . .
C22 C 0.55638(11) 0.59431(8) 0.07514(14) 0.0120(3) Uani 1 1 d . . . . .
C23 C 0.58914(12) 0.56690(9) -0.01890(14) 0.0150(3) Uani 1 1 d . . . . .
H23 H 0.568006 0.587280 -0.096859 0.018 Uiso 1 1 calc R U . . .
C24 C 0.65285(11) 0.50967(9) 0.00019(14) 0.0128(3) Uani 1 1 d . . . . .
C25 C 0.68014(12) 0.47300(9) -0.10086(14) 0.0139(3) Uani 1 1 d . . . . .
C26 C 0.62727(12) 0.48012(9) -0.22018(15) 0.0169(3) Uani 1 1 d . . . . .
H26 H 0.571572 0.508630 -0.238644 0.020 Uiso 1 1 calc R U . . .
C27 C 0.65635(13) 0.44548(10) -0.31135(15) 0.0205(4) Uani 1 1 d . . . . .
H27 H 0.620544 0.450473 -0.392285 0.025 Uiso 1 1 calc R U . . .
C28 C 0.73756(13) 0.40354(10) -0.28492(16) 0.0213(4) Uani 1 1 d . . . . .
H28 H 0.757059 0.379876 -0.347742 0.026 Uiso 1 1 calc R U . . .
C29 C 0.79025(13) 0.39615(10) -0.16690(16) 0.0215(4) Uani 1 1 d . . . . .
H29 H 0.845750 0.367411 -0.148881 0.026 Uiso 1 1 calc R U . . .
C30 C 0.76172(12) 0.43083(9) -0.07515(15) 0.0176(3) Uani 1 1 d . . . . .
H30 H 0.797949 0.425817 0.005591 0.021 Uiso 1 1 calc R U . . .
C31 C 0.60249(13) 0.60490(10) 0.44106(16) 0.0217(4) Uani 1 1 d . . . . .
H31 H 0.564582 0.563109 0.419219 0.026 Uiso 1 1 calc R U . . .
C32 C 0.58227(15) 0.65155(12) 0.52542(17) 0.0296(5) Uani 1 1 d . . . . .
H32 H 0.532521 0.641208 0.562079 0.036 Uiso 1 1 calc R U . . .
C33 C 0.63578(15) 0.71327(12) 0.55507(18) 0.0331(5) Uani 1 1 d . . . . .
H33 H 0.624590 0.745484 0.614067 0.040 Uiso 1 1 calc R U . . .
C34 C 0.70572(15) 0.72731(11) 0.49759(19) 0.0321(5) Uani 1 1 d . . . . .
H34 H 0.741172 0.770666 0.513313 0.039 Uiso 1 1 calc R U . . .
C36 C 0.72374(13) 0.67736(10) 0.41645(17) 0.0237(4) Uani 1 1 d . . . . .
H36 H 0.773338 0.686537 0.378967 0.028 Uiso 1 1 calc R U . . .


_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
Mo01 Cl1 2.4087(4) . ?
Mo01 Cl2 2.4021(4) . ?
Mo01 O1 2.0733(11) . ?
Mo01 O2 2.0768(11) . ?
Mo01 O3 2.0574(11) . ?
Mo01 O4 2.0615(11) . ?
Mo01 N2 2.2849(14) . ?
O1 C7 1.2853(19) . ?
O2 C9 1.2847(19) . ?
O3 C22 1.2920(19) . ?
O4 C24 1.2878(19) . ?
N2 C31 1.339(2) . ?
N2 C36 1.343(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(2) . ?
C1 C6 1.397(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(2) . ?
C6 C7 1.485(2) . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C9 C10 1.488(2) . ?
C10 C11 1.396(2) . ?
C10 C15 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.382(2) . ?
C16 C21 1.402(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(2) . ?
C21 C22 1.485(2) . ?
C22 C23 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(2) . ?
C24 C25 1.488(2) . ?
C25 C26 1.400(2) . ?
C25 C30 1.396(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.388(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C36 1.388(3) . ?
C36 H36 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
Cl2 Mo01 Cl1 178.885(15) . . ?
O1 Mo01 Cl1 91.73(3) . . ?
O1 Mo01 Cl2 89.23(3) . . ?
O1 Mo01 O2 76.94(4) . . ?
O1 Mo01 N2 67.41(5) . . ?
O2 Mo01 Cl1 85.40(3) . . ?
O2 Mo01 Cl2 94.27(3) . . ?
O2 Mo01 N2 144.08(5) . . ?
O3 Mo01 Cl1 87.60(3) . . ?
O3 Mo01 Cl2 92.09(3) . . ?
O3 Mo01 O1 136.77(4) . . ?
O3 Mo01 O2 145.82(4) . . ?
O3 Mo01 O4 77.21(4) . . ?
O3 Mo01 N2 69.39(5) . . ?
O4 Mo01 Cl1 94.48(3) . . ?
O4 Mo01 Cl2 84.40(3) . . ?
O4 Mo01 O1 145.75(5) . . ?
O4 Mo01 O2 70.07(4) . . ?
O4 Mo01 N2 145.81(5) . . ?
N2 Mo01 Cl1 91.30(4) . . ?
N2 Mo01 Cl2 89.59(4) . . ?
C7 O1 Mo01 133.32(10) . . ?
C9 O2 Mo01 133.19(10) . . ?
C22 O3 Mo01 132.15(10) . . ?
C24 O4 Mo01 131.54(10) . . ?
C31 N2 Mo01 120.43(12) . . ?
C31 N2 C36 118.28(15) . . ?
C36 N2 Mo01 120.96(12) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.18(16) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.09(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.20(16) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.06(16) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.17(16) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.29(15) . . ?
C1 C6 C7 119.38(15) . . ?
C5 C6 C7 121.33(15) . . ?
O1 C7 C6 115.28(14) . . ?
O1 C7 C8 123.00(15) . . ?
C8 C7 C6 121.72(15) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.28(15) . . ?
C9 C8 H8 119.9 . . ?
O2 C9 C8 123.68(15) . . ?
O2 C9 C10 115.24(14) . . ?
C8 C9 C10 121.07(14) . . ?
C11 C10 C9 122.08(15) . . ?
C15 C10 C9 118.94(15) . . ?
C15 C10 C11 118.98(15) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.23(16) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.35(17) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.67(16) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.11(17) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.66(16) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C21 120.43(15) . . ?
C21 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.42(16) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.63(16) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.54(16) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.04(15) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C22 118.86(14) . . ?
C20 C21 C16 118.91(15) . . ?
C20 C21 C22 122.13(14) . . ?
O3 C22 C21 114.68(14) . . ?
O3 C22 C23 122.84(15) . . ?
C23 C22 C21 122.47(14) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.47(15) . . ?
C24 C23 H23 119.8 . . ?
O4 C24 C23 123.19(15) . . ?
O4 C24 C25 114.94(14) . . ?
C23 C24 C25 121.87(14) . . ?
C26 C25 C24 122.13(15) . . ?
C30 C25 C24 118.49(15) . . ?
C30 C25 C26 119.37(15) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.90(16) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.34(16) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.09(16) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.90(17) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.39(16) . . ?
C29 C30 H30 119.8 . . ?
N2 C31 H31 118.7 . . ?
N2 C31 C32 122.62(19) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(2) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.86(18) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C36 119.2(2) . . ?
C36 C34 H34 120.4 . . ?
N2 C36 C34 122.10(19) . . ?
N2 C36 H36 119.0 . . ?
C34 C36 H36 119.0 . . ?

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
Mo01 O1 C7 C6 -159.51(11) . . . . ?
Mo01 O1 C7 C8 21.5(2) . . . . ?
Mo01 O2 C9 C8 -15.4(2) . . . . ?
Mo01 O2 C9 C10 166.12(10) . . . . ?
Mo01 O3 C22 C21 -156.56(11) . . . . ?
Mo01 O3 C22 C23 22.4(2) . . . . ?
Mo01 O4 C24 C23 -23.7(2) . . . . ?
Mo01 O4 C24 C25 157.01(11) . . . . ?
Mo01 N2 C31 C32 170.45(14) . . . . ?
Mo01 N2 C36 C34 -172.24(14) . . . . ?
O1 C7 C8 C9 8.1(3) . . . . ?
O2 C9 C10 C11 161.82(15) . . . . ?
O2 C9 C10 C15 -17.1(2) . . . . ?
O3 C22 C23 C24 7.7(3) . . . . ?
O4 C24 C25 C26 162.37(15) . . . . ?
O4 C24 C25 C30 -18.3(2) . . . . ?
N2 C31 C32 C33 1.6(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C6 C7 O1 26.1(2) . . . . ?
C1 C6 C7 C8 -154.92(16) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C1 C6 C7 179.43(16) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C5 C6 C7 179.87(15) . . . . ?
C5 C6 C7 O1 -153.97(15) . . . . ?
C5 C6 C7 C8 25.0(2) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C6 C7 C8 C9 -170.81(15) . . . . ?
C7 C8 C9 O2 -11.0(3) . . . . ?
C7 C8 C9 C10 167.48(15) . . . . ?
C8 C9 C10 C11 -16.8(2) . . . . ?
C8 C9 C10 C15 164.35(16) . . . . ?
C9 C10 C11 C12 -179.77(16) . . . . ?
C9 C10 C15 C14 179.58(16) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C10 C15 C14 0.6(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C15 C10 C11 C12 -0.9(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C16 C21 C22 O3 16.3(2) . . . . ?
C16 C21 C22 C23 -162.73(16) . . . . ?
C17 C16 C21 C20 -2.2(2) . . . . ?
C17 C16 C21 C22 174.18(15) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C16 1.5(2) . . . . ?
C19 C20 C21 C22 -174.81(15) . . . . ?
C20 C21 C22 O3 -167.44(15) . . . . ?
C20 C21 C22 C23 13.6(2) . . . . ?
C21 C16 C17 C18 1.6(3) . . . . ?
C21 C22 C23 C24 -173.34(15) . . . . ?
C22 C23 C24 O4 -7.0(3) . . . . ?
C22 C23 C24 C25 172.20(15) . . . . ?
C23 C24 C25 C26 -16.9(2) . . . . ?
C23 C24 C25 C30 162.42(16) . . . . ?
C24 C25 C26 C27 179.23(16) . . . . ?
C24 C25 C30 C29 -179.43(16) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C25 C30 C29 -0.1(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 C25 0.2(3) . . . . ?
C30 C25 C26 C27 -0.1(2) . . . . ?
C31 N2 C36 C34 1.2(3) . . . . ?
C31 C32 C33 C34 1.7(3) . . . . ?
C32 C33 C34 C36 -3.4(3) . . . . ?
C33 C34 C36 N2 2.0(3) . . . . ?
C36 N2 C31 C32 -3.1(3) . . . . ?

_olex2_date_sample_data_collection 2021-03-24
_olex2_date_sample_submission    2021-03-24
_olex2_submission_original_sample_id FMA_414
_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_fma_377_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2240098'
loop_
_audit_author_name
_audit_author_address
'Masero F.'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
maserof@ethz.ch
mougel@inorg.chem.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        'Molybdenum bis(acetylacetonate) dichloride'
_chemical_formula_moiety         'C10 H14 Cl2 Mo O4'
_chemical_formula_sum            'C10 H14 Cl2 Mo O4'
_chemical_formula_weight         365.05
_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'
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'

_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                   7.2362(5)
_cell_length_b                   7.3583(5)
_cell_length_c                   7.9687(6)
_cell_angle_alpha                92.355(3)
_cell_angle_beta                 112.501(3)
_cell_angle_gamma                118.207(3)
_cell_volume                     332.36(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5512
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0605 before and 0.0470 after correction.
 The Ratio of minimum to maximum transmission is 0.89.

Final HKLF 4 output contains 21648 reflections, Rint = 0.1455
 (6569 with I > 3sig(I), Rint = 0.0793)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             182
_exptl_crystal_recrystallization_method 
'from acetonitrile at -35 degree Celsius'
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7118
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         2.876
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1473
_reflns_number_total             1496
_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, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.195
_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)+0.6511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0532
_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:
 C3(H3)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C)
;
_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 0.000000 0.500000 0.500000 0.01245(9) Uani 1 2 d S . P . .
Cl1 Cl 0.07275(10) 0.60109(9) 0.81500(8) 0.02117(13) Uani 1 1 d . . . . .
O1 O 0.3348(3) 0.7287(2) 0.5713(2) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.1245(3) 0.3070(2) 0.5732(2) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.5266(4) 0.7420(4) 0.6903(3) 0.0159(4) Uani 1 1 d . . . . .
C4 C 0.3355(4) 0.3607(4) 0.6908(3) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.5315(4) 0.5699(4) 0.7544(3) 0.0181(5) Uani 1 1 d . . . . .
H3 H 0.677916 0.596560 0.847671 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3657(4) 0.1831(4) 0.7535(4) 0.0228(5) Uani 1 1 d . . . . .
H5A H 0.380649 0.188737 0.881408 0.034 Uiso 1 1 calc R U . . .
H5B H 0.507983 0.199487 0.753029 0.034 Uiso 1 1 calc R U . . .
H5C H 0.228107 0.044874 0.667020 0.034 Uiso 1 1 calc R U . . .
C1 C 0.7494(4) 0.9560(4) 0.7548(4) 0.0231(5) Uani 1 1 d . . . . .
H1A H 0.737550 1.026507 0.652874 0.035 Uiso 1 1 calc R U . . .
H1B H 0.882810 0.936411 0.788547 0.035 Uiso 1 1 calc R U . . .
H1C H 0.773795 1.045047 0.865334 0.035 Uiso 1 1 calc R U . . .


_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 Cl1 2.3656(6) 2_566 ?
Mo1 Cl1 2.3656(6) . ?
Mo1 O1 2.0098(16) 2_566 ?
Mo1 O1 2.0098(16) . ?
Mo1 O2 2.0108(16) 2_566 ?
Mo1 O2 2.0108(16) . ?
O1 C2 1.301(3) . ?
O2 C4 1.292(3) . ?
C2 C3 1.395(3) . ?
C2 C1 1.497(3) . ?
C4 C3 1.400(3) . ?
C4 C5 1.498(3) . ?
C3 H3 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
Cl1 Mo1 Cl1 180.0 . 2_566 ?
O1 Mo1 Cl1 90.60(5) 2_566 . ?
O1 Mo1 Cl1 89.40(5) 2_566 2_566 ?
O1 Mo1 Cl1 90.60(5) . 2_566 ?
O1 Mo1 Cl1 89.40(5) . . ?
O1 Mo1 O1 180.0 2_566 . ?
O1 Mo1 O2 85.88(6) 2_566 2_566 ?
O1 Mo1 O2 85.88(6) . . ?
O1 Mo1 O2 94.12(6) . 2_566 ?
O1 Mo1 O2 94.12(6) 2_566 . ?
O2 Mo1 Cl1 90.77(5) . 2_566 ?
O2 Mo1 Cl1 89.23(5) 2_566 2_566 ?
O2 Mo1 Cl1 90.77(5) 2_566 . ?
O2 Mo1 Cl1 89.23(5) . . ?
O2 Mo1 O2 180.0 . 2_566 ?
C2 O1 Mo1 127.75(14) . . ?
C4 O2 Mo1 127.99(14) . . ?
O1 C2 C3 123.5(2) . . ?
O1 C2 C1 115.9(2) . . ?
C3 C2 C1 120.6(2) . . ?
O2 C4 C3 123.6(2) . . ?
O2 C4 C5 116.4(2) . . ?
C3 C4 C5 120.0(2) . . ?
C2 C3 C4 124.5(2) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
Mo1 O1 C2 C3 17.0(3) . . . . ?
Mo1 O1 C2 C1 -164.14(16) . . . . ?
Mo1 O2 C4 C3 -16.4(3) . . . . ?
Mo1 O2 C4 C5 165.81(16) . . . . ?
O1 C2 C3 C4 4.1(4) . . . . ?
O2 C4 C3 C2 -4.4(4) . . . . ?
C5 C4 C3 C2 173.3(2) . . . . ?
C1 C2 C3 C4 -174.8(2) . . . . ?

_olex2_date_sample_data_collection 2021-03-03
_olex2_date_sample_submission    2021-03-03
_olex2_submission_original_sample_id FMA_377
_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_fma_605_1
_database_code_depnum_ccdc_archive 'CCDC 2240100'
loop_
_audit_author_name
_audit_author_address
'Masero F.'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
maserof@ethz.ch
mougel@inorg.chem.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        molybdenum-bis(acac)-bis(triflate)
_chemical_formula_moiety         'C12 H14 F6 Mo O10 S2'
_chemical_formula_sum            'C12 H14 F6 Mo O10 S2'
_chemical_formula_weight         592.29
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         MoO12C10S2F6H14
_chemical_oxdiff_usercomment     'dark plate, DCM/Et2O'
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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.2697(3)
_cell_length_b                   12.9257(5)
_cell_length_c                   19.5683(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.611(3)
_cell_angle_gamma                90
_cell_volume                     2062.33(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3875
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      76.4840
_cell_measurement_theta_min      6.3910
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    8.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'from acetonitrile at -35 degree Celsius.'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7189
_diffrn_reflns_point_group_measured_fraction_full 0.601
_diffrn_reflns_point_group_measured_fraction_max 0.576
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.930
_diffrn_reflns_theta_min         4.584
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  -3.00   0.50    2.45    --  -47.39  91.00 115.00  142
  2  ω      7.00  52.00   0.50    2.45    --   47.39 -91.00   2.00   90
  3  ω    -77.00 -49.00   0.50    9.79    --  -91.75  91.00 115.00   56
  4  ω   -132.00-105.00   0.50    9.79    --  -91.75 -91.00   2.00   54
  5  ω     64.00  90.00   0.50    9.79    --  113.25 -91.00   2.00   52
  6  ω    103.00 178.00   0.50    9.79    --  113.25  91.00 115.00  150
  7  ω   -117.00 -73.00   0.50    2.45    --  -47.39-125.00-120.00   88
  8  ω   -117.00 -74.00   0.50    2.45    --  -47.39-125.00-180.00   86
  9  ω   -117.00 -77.00   0.50    2.45    --  -47.39-125.00  60.00   80
 10  ω   -119.00 -75.00   0.50    2.45    --  -47.39-125.00  90.00   88
 11  ω    -49.00 -23.00   0.50    9.79    --  -91.75  45.00 -90.00   52
 12  ω    103.00 153.00   0.50    9.79    --  113.25  45.00-150.00  100
 13  ω     55.00 102.00   0.50    9.79    --  113.25 -77.00   0.00   94
 14  ω     42.00  70.00   0.50    9.79    --  113.25 -61.00  60.00   56
 15  ω     43.00  69.00   0.50    9.79    --  113.25 -61.00 120.00   52
 16  ω     42.00  70.00   0.50    9.79    --  113.25 -61.00-150.00   56
 17  ω    141.00 178.00   0.50    9.79    --  113.25 125.00  60.00   74
 18  ω     52.00 105.00   0.50    9.79    --  113.25 -77.00  30.00  106
 19  ω    109.00 165.00   0.50    9.79    --  113.25  45.00-180.00  112
 20  ω     43.00  71.00   0.50    9.79    --  113.25 -61.00  90.00   56
 21  ω    113.00 152.00   0.50    9.79    --  113.25 125.00-180.00   78
 22  ω     51.00  92.00   0.50    9.79    --  113.25-125.00 150.00   82
 23  ω     96.00 125.00   0.50    9.79    --  113.25 125.00  60.00   58
 24  ω     43.00 100.00   0.50    9.79    --  113.25 -95.00-120.00  114
 25  ω     44.00  86.00   0.50    9.79    --  113.25-125.00   0.00   84
 26  ω     42.00  97.00   0.50    9.79    --  113.25 -77.00 150.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0713792000
_diffrn_orient_matrix_UB_12      -0.0561442000
_diffrn_orient_matrix_UB_13      -0.0577892000
_diffrn_orient_matrix_UB_21      -0.1119770000
_diffrn_orient_matrix_UB_22      -0.0932860000
_diffrn_orient_matrix_UB_23      0.0063743000
_diffrn_orient_matrix_UB_31      -0.1344606000
_diffrn_orient_matrix_UB_32      0.0483868000
_diffrn_orient_matrix_UB_33      -0.0547527000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?T
_reflns_Friedel_coverage         0.179
_reflns_Friedel_fraction_full    0.202
_reflns_Friedel_fraction_max     0.175
_reflns_number_gt                2516
_reflns_number_total             2598
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.009(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.065
_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)+(0.0602P)²+6.1475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1000
_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:
 C3(H3), C8(H8)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C)
;
_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 0.51190(4) 0.34700(4) 0.46446(3) 0.02449(15) Uani 1 1 d . . . . .
S1 S 0.1634(2) 0.46707(14) 0.39482(10) 0.0319(4) Uani 1 1 d . . . . .
S2 S 0.5658(2) 0.42678(14) 0.63024(9) 0.0302(4) Uani 1 1 d . . . . .
O3 O 0.5874(6) 0.4799(4) 0.4277(2) 0.0258(10) Uani 1 1 d . . . . .
F5 F 0.4317(7) 0.3751(4) 0.7369(2) 0.0454(12) Uani 1 1 d . . . . .
F3 F 0.0082(7) 0.4789(4) 0.2680(3) 0.0448(12) Uani 1 1 d . . . . .
O2 O 0.4515(6) 0.2196(4) 0.5101(2) 0.0262(10) Uani 1 1 d . . . . .
O4 O 0.5109(7) 0.2904(4) 0.3717(3) 0.0293(10) Uani 1 1 d . . . . .
O1 O 0.7383(7) 0.3071(4) 0.4996(3) 0.0306(11) Uani 1 1 d . . . . .
O6 O 0.4931(7) 0.4279(4) 0.5556(2) 0.0290(11) Uani 1 1 d . . . . .
O5 O 0.2649(7) 0.3823(5) 0.4317(3) 0.0315(11) Uani 1 1 d . . . . .
F2 F 0.2330(8) 0.3927(7) 0.2793(3) 0.0665(19) Uani 1 1 d . . . . .
F6 F 0.3726(9) 0.2734(5) 0.6502(3) 0.0580(16) Uani 1 1 d . . . . .
F1 F 0.0182(8) 0.3264(4) 0.3104(3) 0.0529(15) Uani 1 1 d . . . . .
F4 F 0.2584(8) 0.4226(6) 0.6487(3) 0.0648(19) Uani 1 1 d . . . . .
O7 O 0.2529(8) 0.5575(5) 0.3842(4) 0.0483(16) Uani 1 1 d . . . . .
O9 O 0.5847(9) 0.5285(5) 0.6569(3) 0.0478(16) Uani 1 1 d . . . . .
O10 O 0.6982(9) 0.3556(6) 0.6472(3) 0.0475(16) Uani 1 1 d . . . . .
C6 C 0.7019(12) 0.6050(6) 0.3636(4) 0.0388(18) Uani 1 1 d . . . . .
H6A H 0.611316 0.652987 0.366075 0.058 Uiso 1 1 calc R U . . .
H6B H 0.737555 0.612032 0.318505 0.058 Uiso 1 1 calc R U . . .
H6C H 0.793643 0.620981 0.400611 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6457(9) 0.4969(5) 0.3720(4) 0.0261(13) Uani 1 1 d . . . . .
C10 C 0.5721(11) 0.2514(6) 0.2620(4) 0.0329(16) Uani 1 1 d . . . . .
H10A H 0.640505 0.190899 0.276817 0.049 Uiso 1 1 calc R U . . .
H10B H 0.612814 0.285783 0.223609 0.049 Uiso 1 1 calc R U . . .
H10C H 0.458506 0.229238 0.246768 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5790(9) 0.3241(6) 0.3206(4) 0.0256(13) Uani 1 1 d . . . . .
O8 O 0.0135(8) 0.4779(6) 0.4209(3) 0.0458(15) Uani 1 1 d . . . . .
C5 C 0.4438(10) 0.0578(6) 0.5656(4) 0.0333(16) Uani 1 1 d . . . . .
H5A H 0.351137 0.087646 0.584151 0.050 Uiso 1 1 calc R U . . .
H5B H 0.515473 0.020721 0.602476 0.050 Uiso 1 1 calc R U . . .
H5C H 0.402612 0.009641 0.528005 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5372(10) 0.1414(5) 0.5386(4) 0.0273(14) Uani 1 1 d . . . . .
C2 C 0.8026(10) 0.2202(6) 0.5239(4) 0.0299(14) Uani 1 1 d . . . . .
C3 C 0.7077(11) 0.1405(6) 0.5438(5) 0.0362(17) Uani 1 1 d . . . . .
H3 H 0.763694 0.080084 0.562543 0.043 Uiso 1 1 calc R U . . .
C1 C 0.9841(11) 0.2140(8) 0.5309(5) 0.047(2) Uani 1 1 d . . . . .
H1A H 1.023362 0.268277 0.502830 0.071 Uiso 1 1 calc R U . . .
H1B H 1.015129 0.146081 0.514960 0.071 Uiso 1 1 calc R U . . .
H1C H 1.033490 0.223426 0.579655 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6456(9) 0.4210(6) 0.3201(4) 0.0300(14) Uani 1 1 d . . . . .
H8 H 0.696067 0.438707 0.281469 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3976(10) 0.3712(7) 0.6681(4) 0.0351(16) Uani 1 1 d . . . . .
C11 C 0.1017(11) 0.4123(7) 0.3085(4) 0.0394(18) 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 O3 2.002(5) . ?
Mo1 O2 1.977(5) . ?
Mo1 O4 1.955(5) . ?
Mo1 O1 1.953(5) . ?
Mo1 O6 2.095(5) . ?
Mo1 O5 2.087(5) . ?
S1 O5 1.491(6) . ?
S1 O7 1.417(7) . ?
S1 O8 1.423(7) . ?
S1 C11 1.823(9) . ?
S2 O6 1.484(5) . ?
S2 O9 1.413(6) . ?
S2 O10 1.426(7) . ?
S2 C12 1.828(9) . ?
O3 C7 1.281(9) . ?
F5 C12 1.330(9) . ?
F3 C11 1.328(9) . ?
O2 C4 1.305(9) . ?
O4 C9 1.302(9) . ?
O1 C2 1.299(9) . ?
F2 C11 1.333(10) . ?
F6 C12 1.318(10) . ?
F1 C11 1.311(11) . ?
F4 C12 1.329(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.490(10) . ?
C7 C8 1.413(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.475(10) . ?
C9 C8 1.369(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.476(10) . ?
C4 C3 1.397(11) . ?
C2 C3 1.389(12) . ?
C2 C1 1.486(12) . ?
C3 H3 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 H8 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
O3 Mo1 O6 87.1(2) . . ?
O3 Mo1 O5 92.9(2) . . ?
O2 Mo1 O3 174.0(2) . . ?
O2 Mo1 O6 88.3(2) . . ?
O2 Mo1 O5 90.7(2) . . ?
O4 Mo1 O3 86.6(2) . . ?
O4 Mo1 O2 98.4(2) . . ?
O4 Mo1 O6 170.8(2) . . ?
O4 Mo1 O5 86.8(2) . . ?
O1 Mo1 O3 90.8(2) . . ?
O1 Mo1 O2 85.5(2) . . ?
O1 Mo1 O4 94.8(2) . . ?
O1 Mo1 O6 92.0(2) . . ?
O1 Mo1 O5 176.1(2) . . ?
O5 Mo1 O6 86.8(2) . . ?
O5 S1 C11 102.1(4) . . ?
O7 S1 O5 114.3(4) . . ?
O7 S1 O8 118.6(4) . . ?
O7 S1 C11 104.9(5) . . ?
O8 S1 O5 110.6(4) . . ?
O8 S1 C11 104.2(4) . . ?
O6 S2 C12 101.1(3) . . ?
O9 S2 O6 110.8(4) . . ?
O9 S2 O10 118.8(5) . . ?
O9 S2 C12 105.1(4) . . ?
O10 S2 O6 113.8(3) . . ?
O10 S2 C12 105.0(4) . . ?
C7 O3 Mo1 129.6(5) . . ?
C4 O2 Mo1 132.7(5) . . ?
C9 O4 Mo1 130.8(5) . . ?
C2 O1 Mo1 131.8(5) . . ?
S2 O6 Mo1 139.2(3) . . ?
S1 O5 Mo1 138.8(3) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
O3 C7 C6 115.1(7) . . ?
O3 C7 C8 122.5(7) . . ?
C8 C7 C6 122.3(7) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
O4 C9 C10 114.7(6) . . ?
O4 C9 C8 122.5(7) . . ?
C8 C9 C10 122.7(7) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
O2 C4 C5 116.1(7) . . ?
O2 C4 C3 120.4(7) . . ?
C3 C4 C5 123.4(7) . . ?
O1 C2 C3 121.9(7) . . ?
O1 C2 C1 115.2(7) . . ?
C3 C2 C1 122.9(7) . . ?
C4 C3 H3 117.1 . . ?
C2 C3 C4 125.8(8) . . ?
C2 C3 H3 117.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C8 H8 117.2 . . ?
C9 C8 C7 125.6(7) . . ?
C9 C8 H8 117.2 . . ?
F5 C12 S2 110.4(6) . . ?
F6 C12 S2 111.4(6) . . ?
F6 C12 F5 107.6(7) . . ?
F6 C12 F4 108.3(8) . . ?
F4 C12 S2 111.6(6) . . ?
F4 C12 F5 107.3(7) . . ?
F3 C11 S1 110.2(6) . . ?
F3 C11 F2 107.5(7) . . ?
F2 C11 S1 110.4(6) . . ?
F1 C11 S1 111.7(6) . . ?
F1 C11 F3 108.0(7) . . ?
F1 C11 F2 108.8(8) . . ?

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
Mo1 O3 C7 C6 -175.4(5) . . . . ?
Mo1 O3 C7 C8 9.1(10) . . . . ?
Mo1 O2 C4 C5 -178.0(5) . . . . ?
Mo1 O2 C4 C3 3.5(11) . . . . ?
Mo1 O4 C9 C10 170.9(5) . . . . ?
Mo1 O4 C9 C8 -11.7(11) . . . . ?
Mo1 O1 C2 C3 -14.9(11) . . . . ?
Mo1 O1 C2 C1 167.0(6) . . . . ?
O3 C7 C8 C9 3.1(12) . . . . ?
O2 C4 C3 C2 3.4(13) . . . . ?
O4 C9 C8 C7 -2.0(12) . . . . ?
O1 C2 C3 C4 2.0(14) . . . . ?
O6 S2 C12 F5 -172.5(6) . . . . ?
O6 S2 C12 F6 68.0(6) . . . . ?
O6 S2 C12 F4 -53.2(7) . . . . ?
O5 S1 C11 F3 179.9(6) . . . . ?
O5 S1 C11 F2 -61.4(7) . . . . ?
O5 S1 C11 F1 59.8(6) . . . . ?
O7 S1 O5 Mo1 -9.2(7) . . . . ?
O7 S1 C11 F3 -60.7(7) . . . . ?
O7 S1 C11 F2 58.0(7) . . . . ?
O7 S1 C11 F1 179.3(6) . . . . ?
O9 S2 O6 Mo1 143.3(5) . . . . ?
O9 S2 C12 F5 -57.1(7) . . . . ?
O9 S2 C12 F6 -176.6(6) . . . . ?
O9 S2 C12 F4 62.2(7) . . . . ?
O10 S2 O6 Mo1 6.4(7) . . . . ?
O10 S2 C12 F5 68.9(7) . . . . ?
O10 S2 C12 F6 -50.6(7) . . . . ?
O10 S2 C12 F4 -171.8(6) . . . . ?
C6 C7 C8 C9 -172.1(7) . . . . ?
C10 C9 C8 C7 175.2(7) . . . . ?
O8 S1 O5 Mo1 -146.2(5) . . . . ?
O8 S1 C11 F3 64.7(7) . . . . ?
O8 S1 C11 F2 -176.6(7) . . . . ?
O8 S1 C11 F1 -55.4(7) . . . . ?
C5 C4 C3 C2 -175.0(8) . . . . ?
C1 C2 C3 C4 -180.0(8) . . . . ?
C12 S2 O6 Mo1 -105.7(6) . . . . ?
C11 S1 O5 Mo1 103.4(6) . . . . ?

_olex2_date_sample_data_collection 2022-02-07
_olex2_date_sample_submission    2022-02-07
_olex2_exptl_crystal_mounting_method 'in a glovebox.'
_olex2_submission_original_sample_id FMA_605_1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_twin4
_database_code_depnum_ccdc_archive 'CCDC 2240099'
loop_
_audit_author_name
_audit_author_address
'Masero F.'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
maserof@ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        
'Molybdenum bis(dipivaloylmethanate) dichloride'
_chemical_formula_moiety         '2(C11 H19 Cl Mo0.5 O2), C2 H3 N'
_chemical_formula_sum            'C24 H41 Cl2 Mo N O4'
_chemical_formula_weight         574.42
_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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9632(5)
_cell_length_b                   18.9755(7)
_cell_length_c                   13.6819(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.743(2)
_cell_angle_gamma                90
_cell_volume                     2843.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  100
_exptl_absorpt_correction_T_min  100
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0681 before and 0.0471 after correction.
 
For component 2:
 wR2(int) was 0.0713 before and 0.0576 after correction.
 The Ratio of minimum to maximum transmission is 0.90.

Final HKLF 4 output contains 85510 reflections, Rint = 0.0915
 (38738 with I > 3sig(I), Rint = 0.0529)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'from acetonitrile at -35 degree Celsius.'
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5259
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4735
_reflns_number_total             5259
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.190
_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)+29.1152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7764(15)
 0.2236(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C6B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C4B(H4B)
4.b Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C1A(H1AA,H1AB,H1AC), C7A(H7AA,H7AB,H7AC), C10A(H10A,H10B,
 H10C), C11A(H11A,H11B,H11C), C9A(H9AA,H9AB,H9AC), C11B(H11D,H11E,H11F),
 C10B(H10D,H10E,H10F), C8B(H8BA,H8BB,H8BC), C1B(H1BA,H1BB,H1BC), C7B(H7BA,H7BB,
 H7BC), C9B(H9BA,H9BB,H9BC), C12(H12A,H12B,H12C)
;
_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
Mo1A Mo 1.000000 0.500000 0.500000 0.01130(18) Uani 1 2 d S . P . .
Cl1A Cl 1.15878(15) 0.56624(9) 0.43187(12) 0.0175(3) Uani 1 1 d . . . . .
O1A O 0.8771(4) 0.5649(2) 0.4348(3) 0.0135(9) Uani 1 1 d . . . . .
O2A O 0.9808(4) 0.4444(2) 0.3763(3) 0.0141(10) Uani 1 1 d . . . . .
C2A C 0.7856(6) 0.6437(3) 0.3210(5) 0.0124(13) Uani 1 1 d . . . . .
C8A C 0.8760(7) 0.7037(4) 0.3403(6) 0.0233(16) Uani 1 1 d . . . . .
H8AA H 0.909287 0.700977 0.407984 0.035 Uiso 1 1 calc R U . . .
H8AB H 0.834241 0.748951 0.329962 0.035 Uiso 1 1 calc R U . . .
H8AC H 0.942738 0.699824 0.295416 0.035 Uiso 1 1 calc R U . . .
C1A C 0.7320(8) 0.6473(4) 0.2157(5) 0.0276(18) Uani 1 1 d . U . . .
H1AA H 0.798547 0.648503 0.170324 0.041 Uiso 1 1 calc R U . . .
H1AB H 0.682361 0.690038 0.207287 0.041 Uiso 1 1 calc R U . . .
H1AC H 0.680913 0.605791 0.201977 0.041 Uiso 1 1 calc R U . . .
C4A C 0.8923(6) 0.5305(3) 0.2700(5) 0.0107(13) Uani 1 1 d . . . . .
H4A H 0.877730 0.544400 0.203756 0.013 Uiso 1 1 calc R U . . .
C7A C 0.9563(10) 0.4429(5) 0.1062(5) 0.045(3) Uani 1 1 d . . . . .
H7AA H 0.868084 0.449941 0.095734 0.067 Uiso 1 1 calc R U . . .
H7AB H 0.984536 0.409012 0.058106 0.067 Uiso 1 1 calc R U . . .
H7AC H 0.998555 0.487899 0.098457 0.067 Uiso 1 1 calc R U . . .
C10A C 1.1223(6) 0.4003(4) 0.2215(5) 0.0207(15) Uani 1 1 d . . . . .
H10A H 1.166662 0.445064 0.219098 0.031 Uiso 1 1 calc R U . . .
H10B H 1.147360 0.369587 0.168511 0.031 Uiso 1 1 calc R U . . .
H10C H 1.140857 0.377308 0.284622 0.031 Uiso 1 1 calc R U . . .
C5A C 0.9506(6) 0.4655(3) 0.2888(5) 0.0134(13) Uani 1 1 d . . . . .
C11A C 0.9157(8) 0.3453(4) 0.2229(7) 0.036(2) Uani 1 1 d . . . . .
H11A H 0.933629 0.327266 0.289176 0.053 Uiso 1 1 calc R U . . .
H11B H 0.941906 0.310713 0.174993 0.053 Uiso 1 1 calc R U . . .
H11C H 0.827668 0.353421 0.213190 0.053 Uiso 1 1 calc R U . . .
C6A C 0.9840(7) 0.4144(3) 0.2095(5) 0.0176(15) Uani 1 1 d . . . . .
C3A C 0.8548(6) 0.5757(3) 0.3429(5) 0.0132(13) Uani 1 1 d . . . . .
C9A C 0.6810(6) 0.6503(4) 0.3918(5) 0.0186(15) Uani 1 1 d . . . . .
H9AA H 0.623780 0.611060 0.380913 0.028 Uiso 1 1 calc R U . . .
H9AB H 0.638037 0.694988 0.379983 0.028 Uiso 1 1 calc R U . . .
H9AC H 0.714676 0.648978 0.459386 0.028 Uiso 1 1 calc R U . . .
Mo1B Mo 0.500000 0.500000 0.000000 0.01207(18) Uani 1 2 d S . P . .
Cl1B Cl 0.69563(14) 0.55273(9) -0.00463(12) 0.0179(3) Uani 1 1 d . . . . .
O2B O 0.5348(4) 0.4685(2) 0.1371(3) 0.0113(9) Uani 1 1 d . . . . .
O1B O 0.4304(4) 0.5868(2) 0.0613(3) 0.0124(9) Uani 1 1 d . . . . .
C3B C 0.3795(6) 0.5909(3) 0.1449(5) 0.0148(14) Uani 1 1 d . . . . .
C2B C 0.2984(7) 0.6556(3) 0.1589(5) 0.0170(14) Uani 1 1 d . . . . .
C11B C 0.4589(7) 0.3562(4) 0.2581(5) 0.0205(15) Uani 1 1 d . . . . .
H11D H 0.373632 0.356942 0.233213 0.031 Uiso 1 1 calc R U . . .
H11E H 0.468785 0.321205 0.310514 0.031 Uiso 1 1 calc R U . . .
H11F H 0.511782 0.343926 0.204906 0.031 Uiso 1 1 calc R U . . .
C10B C 0.6300(6) 0.4317(4) 0.3290(5) 0.0247(17) Uani 1 1 d . . . . .
H10D H 0.678480 0.423760 0.271632 0.037 Uiso 1 1 calc R U . . .
H10E H 0.648594 0.394956 0.377786 0.037 Uiso 1 1 calc R U . . .
H10F H 0.650151 0.477969 0.357234 0.037 Uiso 1 1 calc R U . . .
C5B C 0.4713(6) 0.4820(3) 0.2129(4) 0.0118(13) Uani 1 1 d . . . . .
C4B C 0.3944(6) 0.5393(3) 0.2176(5) 0.0115(13) Uani 1 1 d . . . . .
H4B H 0.348240 0.544107 0.274272 0.014 Uiso 1 1 calc R U . . .
C8B C 0.3127(8) 0.7080(4) 0.0757(6) 0.033(2) Uani 1 1 d . . . . .
H8BA H 0.397845 0.723649 0.075303 0.049 Uiso 1 1 calc R U . . .
H8BB H 0.259655 0.748799 0.085216 0.049 Uiso 1 1 calc R U . . .
H8BC H 0.289668 0.685327 0.013189 0.049 Uiso 1 1 calc R U . . .
C1B C 0.3331(7) 0.6910(4) 0.2567(6) 0.0262(17) Uani 1 1 d . . . . .
H1BA H 0.314781 0.659120 0.310411 0.039 Uiso 1 1 calc R U . . .
H1BB H 0.286232 0.734650 0.262560 0.039 Uiso 1 1 calc R U . . .
H1BC H 0.420576 0.701943 0.259840 0.039 Uiso 1 1 calc R U . . .
C7B C 0.4198(7) 0.4465(4) 0.3865(5) 0.0186(15) Uani 1 1 d . . . . .
H7BA H 0.440415 0.493973 0.410080 0.028 Uiso 1 1 calc R U . . .
H7BB H 0.438388 0.412219 0.438682 0.028 Uiso 1 1 calc R U . . .
H7BC H 0.332541 0.444331 0.367386 0.028 Uiso 1 1 calc R U . . .
C9B C 0.1671(7) 0.6298(4) 0.1585(5) 0.0244(16) Uani 1 1 d . . . . .
H9BA H 0.147214 0.604513 0.097343 0.037 Uiso 1 1 calc R U . . .
H9BB H 0.112176 0.670212 0.163767 0.037 Uiso 1 1 calc R U . . .
H9BC H 0.157391 0.598065 0.214074 0.037 Uiso 1 1 calc R U . . .
C6B C 0.4944(6) 0.4293(3) 0.2983(4) 0.0120(13) Uani 1 1 d . U . . .
N1 N 0.4242(7) 0.7546(5) 0.5096(6) 0.0496(19) Uani 1 1 d . . . . .
C12 C 0.1884(7) 0.7530(4) 0.4883(6) 0.0322(17) Uani 1 1 d . . . . .
H12A H 0.164191 0.742735 0.419935 0.048 Uiso 1 1 calc R U . . .
H12B H 0.156240 0.799211 0.506266 0.048 Uiso 1 1 calc R U . . .
H12C H 0.155530 0.716733 0.530656 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3207(8) 0.7537(4) 0.5003(5) 0.0311(17) 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
Mo1A Cl1A 2.3737(16) 3_766 ?
Mo1A Cl1A 2.3736(16) . ?
Mo1A O1A 2.004(4) . ?
Mo1A O1A 2.004(4) 3_766 ?
Mo1A O2A 1.997(4) 3_766 ?
Mo1A O2A 1.997(4) . ?
O1A C3A 1.285(8) . ?
O2A C5A 1.291(8) . ?
C2A C8A 1.525(9) . ?
C2A C1A 1.531(9) . ?
C2A C3A 1.519(9) . ?
C2A C9A 1.541(9) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.407(9) . ?
C4A C3A 1.392(9) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7A C6A 1.530(10) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10A C6A 1.541(10) . ?
C5A C6A 1.514(9) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11A C6A 1.526(10) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
Mo1B Cl1B 2.3702(16) . ?
Mo1B Cl1B 2.3702(16) 3_665 ?
Mo1B O2B 1.988(4) 3_665 ?
Mo1B O2B 1.988(4) . ?
Mo1B O1B 2.015(4) 3_665 ?
Mo1B O1B 2.015(4) . ?
O2B C5B 1.302(7) . ?
O1B C3B 1.299(8) . ?
C3B C2B 1.533(9) . ?
C3B C4B 1.400(9) . ?
C2B C8B 1.526(9) . ?
C2B C1B 1.529(10) . ?
C2B C9B 1.520(10) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C11B C6B 1.534(9) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C10B C6B 1.527(9) . ?
C5B C4B 1.379(9) . ?
C5B C6B 1.550(8) . ?
C4B H4B 0.9500 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C7B C6B 1.525(8) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
N1 C11 1.136(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.451(11) . ?

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
Cl1A Mo1A Cl1A 180.0 . 3_766 ?
O1A Mo1A Cl1A 89.41(13) . . ?
O1A Mo1A Cl1A 89.41(13) 3_766 3_766 ?
O1A Mo1A Cl1A 90.59(13) . 3_766 ?
O1A Mo1A Cl1A 90.59(13) 3_766 . ?
O1A Mo1A O1A 180.0 3_766 . ?
O2A Mo1A Cl1A 89.78(13) 3_766 3_766 ?
O2A Mo1A Cl1A 90.22(13) . 3_766 ?
O2A Mo1A Cl1A 89.78(13) . . ?
O2A Mo1A Cl1A 90.22(13) 3_766 . ?
O2A Mo1A O1A 84.60(17) . . ?
O2A Mo1A O1A 84.61(17) 3_766 3_766 ?
O2A Mo1A O1A 95.39(17) 3_766 . ?
O2A Mo1A O1A 95.39(17) . 3_766 ?
O2A Mo1A O2A 180.0(3) 3_766 . ?
C3A O1A Mo1A 128.7(4) . . ?
C5A O2A Mo1A 129.4(4) . . ?
C8A C2A C1A 110.2(6) . . ?
C8A C2A C9A 109.1(6) . . ?
C1A C2A C9A 108.9(6) . . ?
C3A C2A C8A 106.6(5) . . ?
C3A C2A C1A 112.9(5) . . ?
C3A C2A C9A 108.9(5) . . ?
C2A C8A H8AA 109.5 . . ?
C2A C8A H8AB 109.5 . . ?
C2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C5A C4A H4A 118.1 . . ?
C3A C4A H4A 118.1 . . ?
C3A C4A C5A 123.8(6) . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C6A C10A H10A 109.5 . . ?
C6A C10A H10B 109.5 . . ?
C6A C10A H10C 109.5 . . ?
O2A C5A C4A 122.4(6) . . ?
O2A C5A C6A 114.0(6) . . ?
C4A C5A C6A 123.6(6) . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C6A C11A H11A 109.5 . . ?
C6A C11A H11B 109.5 . . ?
C6A C11A H11C 109.5 . . ?
C7A C6A C10A 108.1(6) . . ?
C5A C6A C7A 113.1(6) . . ?
C5A C6A C10A 107.7(5) . . ?
C5A C6A C11A 109.1(6) . . ?
C11A C6A C7A 109.8(7) . . ?
C11A C6A C10A 108.9(6) . . ?
O1A C3A C2A 113.4(5) . . ?
O1A C3A C4A 123.6(6) . . ?
C4A C3A C2A 122.9(6) . . ?
C2A C9A H9AA 109.5 . . ?
C2A C9A H9AB 109.5 . . ?
C2A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Cl1B Mo1B Cl1B 180.0 . 3_665 ?
O2B Mo1B Cl1B 88.89(13) . 3_665 ?
O2B Mo1B Cl1B 88.89(13) 3_665 . ?
O2B Mo1B Cl1B 91.11(13) 3_665 3_665 ?
O2B Mo1B Cl1B 91.11(13) . . ?
O2B Mo1B O2B 180.0 3_665 . ?
O2B Mo1B O1B 95.02(17) 3_665 . ?
O2B Mo1B O1B 84.99(17) 3_665 3_665 ?
O2B Mo1B O1B 95.01(17) . 3_665 ?
O2B Mo1B O1B 84.99(17) . . ?
O1B Mo1B Cl1B 88.44(13) . 3_665 ?
O1B Mo1B Cl1B 91.56(13) 3_665 3_665 ?
O1B Mo1B Cl1B 88.45(13) 3_665 . ?
O1B Mo1B Cl1B 91.55(13) . . ?
O1B Mo1B O1B 180.0 . 3_665 ?
C5B O2B Mo1B 127.4(4) . . ?
C3B O1B Mo1B 127.0(4) . . ?
O1B C3B C2B 115.7(6) . . ?
O1B C3B C4B 123.0(6) . . ?
C4B C3B C2B 121.3(6) . . ?
C8B C2B C3B 110.4(5) . . ?
C8B C2B C1B 109.6(6) . . ?
C1B C2B C3B 109.9(6) . . ?
C9B C2B C3B 107.2(6) . . ?
C9B C2B C8B 109.8(6) . . ?
C9B C2B C1B 109.9(6) . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C6B C11B H11D 109.5 . . ?
C6B C11B H11E 109.5 . . ?
C6B C11B H11F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C6B C10B H10D 109.5 . . ?
C6B C10B H10E 109.5 . . ?
C6B C10B H10F 109.5 . . ?
O2B C5B C4B 122.9(6) . . ?
O2B C5B C6B 113.5(5) . . ?
C4B C5B C6B 123.5(6) . . ?
C3B C4B H4B 117.7 . . ?
C5B C4B C3B 124.7(6) . . ?
C5B C4B H4B 117.7 . . ?
C2B C8B H8BA 109.5 . . ?
C2B C8B H8BB 109.5 . . ?
C2B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
C2B C9B H9BA 109.5 . . ?
C2B C9B H9BB 109.5 . . ?
C2B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C11B C6B C5B 106.5(5) . . ?
C10B C6B C11B 110.6(6) . . ?
C10B C6B C5B 108.0(5) . . ?
C7B C6B C11B 109.9(5) . . ?
C7B C6B C10B 109.2(6) . . ?
C7B C6B C5B 112.6(5) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
N1 C11 C12 179.7(10) . . ?

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
Mo1A O1A C3A C2A -161.8(4) . . . . ?
Mo1A O1A C3A C4A 16.9(9) . . . . ?
Mo1A O2A C5A C4A -18.4(9) . . . . ?
Mo1A O2A C5A C6A 161.4(4) . . . . ?
O2A C5A C6A C7A -175.6(7) . . . . ?
O2A C5A C6A C10A -56.1(7) . . . . ?
O2A C5A C6A C11A 61.9(8) . . . . ?
C8A C2A C3A O1A 73.1(7) . . . . ?
C8A C2A C3A C4A -105.6(7) . . . . ?
C1A C2A C3A O1A -165.7(6) . . . . ?
C1A C2A C3A C4A 15.6(9) . . . . ?
C4A C5A C6A C7A 4.2(10) . . . . ?
C4A C5A C6A C10A 123.6(7) . . . . ?
C4A C5A C6A C11A -118.3(7) . . . . ?
C5A C4A C3A O1A 5.0(10) . . . . ?
C5A C4A C3A C2A -176.4(6) . . . . ?
C3A C4A C5A O2A -4.4(10) . . . . ?
C3A C4A C5A C6A 175.9(6) . . . . ?
C9A C2A C3A O1A -44.6(7) . . . . ?
C9A C2A C3A C4A 136.7(6) . . . . ?
Mo1B O2B C5B C4B -23.2(9) . . . . ?
Mo1B O2B C5B C6B 158.9(4) . . . . ?
Mo1B O1B C3B C2B -160.7(4) . . . . ?
Mo1B O1B C3B C4B 17.9(9) . . . . ?
O2B C5B C4B C3B -3.1(10) . . . . ?
O2B C5B C6B C11B -59.9(7) . . . . ?
O2B C5B C6B C10B 59.0(7) . . . . ?
O2B C5B C6B C7B 179.6(5) . . . . ?
O1B C3B C2B C8B -9.4(9) . . . . ?
O1B C3B C2B C1B -130.5(6) . . . . ?
O1B C3B C2B C9B 110.1(6) . . . . ?
O1B C3B C4B C5B 5.6(10) . . . . ?
C2B C3B C4B C5B -175.9(6) . . . . ?
C4B C3B C2B C8B 171.9(7) . . . . ?
C4B C3B C2B C1B 50.9(8) . . . . ?
C4B C3B C2B C9B -68.6(8) . . . . ?
C4B C5B C6B C11B 122.3(6) . . . . ?
C4B C5B C6B C10B -118.8(7) . . . . ?
C4B C5B C6B C7B 1.8(9) . . . . ?
C6B C5B C4B C3B 174.5(6) . . . . ?

_olex2_date_sample_data_collection 2021-03-14
_olex2_date_sample_submission    2021-03-14
_olex2_submission_original_sample_id FMA_408
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7764(15)
2 0.2236(15)

####################################################################### 
# 
# 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_fma_479-firsttry
_database_code_depnum_ccdc_archive 'CCDC 2240101'
loop_
_audit_author_name
_audit_author_address
'Masero F.'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
maserof@ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        
'Molybdenum bis(pivaloylmethanate) bis(triflate)'
_chemical_formula_moiety         'C24 H38 F6 Mo O10 S2'
_chemical_formula_sum            'C24 H38 F6 Mo O10 S2'
_chemical_formula_weight         760.60
_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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.835(3)
_cell_length_b                   16.573(4)
_cell_length_c                   18.382(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.369(4)
_cell_angle_gamma                90
_cell_volume                     3280.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      52.388
_cell_measurement_theta_min      4.842
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_recrystallization_method 
'from acetonitrile at -35 degree Celsius'
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.194
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5411
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2770
_reflns_number_total             3253
_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, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.096
_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)+(0.0411P)²+18.6454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1206
_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:
 C4(H4)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C)
;
_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 0.500000 0.28890(3) 0.750000 0.01452(15) Uani 1 2 d S T P . .
S1 S 0.58881(9) 0.18099(6) 0.61279(6) 0.0214(2) Uani 1 1 d . . . . .
F1 F 0.8098(3) 0.13609(19) 0.66808(18) 0.0496(8) Uani 1 1 d . . . . .
F2 F 0.8011(3) 0.1829(2) 0.55906(16) 0.0464(8) Uani 1 1 d . . . . .
F3 F 0.7909(2) 0.26351(17) 0.65013(16) 0.0388(7) Uani 1 1 d . . . . .
O1 O 0.3359(2) 0.29248(16) 0.69016(14) 0.0169(6) Uani 1 1 d . . . . .
O2 O 0.4307(2) 0.37041(16) 0.81062(14) 0.0171(6) Uani 1 1 d . . . . .
O3 O 0.5636(2) 0.19478(15) 0.68976(15) 0.0172(6) Uani 1 1 d . . . . .
O4 O 0.5420(3) 0.2442(2) 0.56461(16) 0.0331(8) Uani 1 1 d . . . . .
O5 O 0.5657(3) 0.0997(2) 0.59074(19) 0.0414(9) Uani 1 1 d . . . . .
C1 C 0.3228(5) 0.4423(3) 0.9268(3) 0.0384(12) Uani 1 1 d . . . . .
H1A H 0.245487 0.413655 0.924311 0.058 Uiso 1 1 calc R U . . .
H1B H 0.326643 0.481258 0.965647 0.058 Uiso 1 1 calc R U . . .
H1C H 0.390410 0.404957 0.935973 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3322(4) 0.4856(3) 0.8541(2) 0.0260(10) Uani 1 1 d . . . . .
C3 C 0.3385(4) 0.4212(2) 0.7953(2) 0.0209(9) Uani 1 1 d . . . . .
C4 C 0.2551(4) 0.4141(2) 0.7328(2) 0.0216(9) Uani 1 1 d . . . . .
H4 H 0.196138 0.454551 0.722976 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2545(4) 0.3494(2) 0.6834(2) 0.0206(9) Uani 1 1 d . . . . .
C6 C 0.1584(4) 0.3409(2) 0.6169(2) 0.0204(9) Uani 1 1 d . . . . .
C7 C 0.1185(5) 0.2527(3) 0.6108(3) 0.0353(11) Uani 1 1 d . . . . .
H7A H 0.188733 0.219717 0.603136 0.053 Uiso 1 1 calc R U . . .
H7B H 0.055322 0.246422 0.570207 0.053 Uiso 1 1 calc R U . . .
H7C H 0.086208 0.236421 0.655077 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4525(4) 0.5350(3) 0.8585(3) 0.0333(11) Uani 1 1 d . . . . .
H8A H 0.522571 0.499438 0.867018 0.050 Uiso 1 1 calc R U . . .
H8B H 0.454024 0.573030 0.898011 0.050 Uiso 1 1 calc R U . . .
H8C H 0.456275 0.563431 0.813327 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2195(4) 0.5420(3) 0.8365(3) 0.0301(10) Uani 1 1 d . . . . .
H9A H 0.225104 0.568267 0.790408 0.045 Uiso 1 1 calc R U . . .
H9B H 0.218927 0.581916 0.874315 0.045 Uiso 1 1 calc R U . . .
H9C H 0.144315 0.510980 0.833764 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2236(5) 0.3655(4) 0.5510(3) 0.0504(15) Uani 1 1 d . . . . .
H10A H 0.254544 0.419542 0.557683 0.076 Uiso 1 1 calc R U . . .
H10B H 0.165862 0.362943 0.507495 0.076 Uiso 1 1 calc R U . . .
H10C H 0.291595 0.329367 0.546243 0.076 Uiso 1 1 calc R U . . .
C11 C 0.0427(4) 0.3931(3) 0.6216(3) 0.0372(12) Uani 1 1 d . . . . .
H11A H 0.006223 0.379844 0.665324 0.056 Uiso 1 1 calc R U . . .
H11B H -0.016290 0.383054 0.579647 0.056 Uiso 1 1 calc R U . . .
H11C H 0.065856 0.449016 0.622711 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7576(4) 0.1919(3) 0.6233(3) 0.0269(10) 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 O1 1.985(3) . ?
Mo1 O1 1.985(3) 2_656 ?
Mo1 O2 1.954(3) 2_656 ?
Mo1 O2 1.954(3) . ?
Mo1 O3 2.075(3) . ?
Mo1 O3 2.075(3) 2_656 ?
S1 O3 1.488(3) . ?
S1 O4 1.427(3) . ?
S1 O5 1.420(3) . ?
S1 C12 1.827(5) . ?
F1 C12 1.324(5) . ?
F2 C12 1.327(5) . ?
F3 C12 1.320(5) . ?
O1 C5 1.288(5) . ?
O2 C3 1.312(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.530(6) . ?
C2 C3 1.528(6) . ?
C2 C8 1.534(6) . ?
C2 C9 1.543(6) . ?
C3 C4 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(6) . ?
C5 C6 1.522(6) . ?
C6 C7 1.525(6) . ?
C6 C10 1.525(6) . ?
C6 C11 1.533(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
O1 Mo1 O1 176.57(15) 2_656 . ?
O1 Mo1 O3 89.32(11) 2_656 . ?
O1 Mo1 O3 89.32(11) . 2_656 ?
O1 Mo1 O3 93.27(11) . . ?
O1 Mo1 O3 93.27(11) 2_656 2_656 ?
O2 Mo1 O1 85.30(11) . . ?
O2 Mo1 O1 92.32(11) 2_656 . ?
O2 Mo1 O1 92.32(11) . 2_656 ?
O2 Mo1 O1 85.30(11) 2_656 2_656 ?
O2 Mo1 O2 92.49(16) 2_656 . ?
O2 Mo1 O3 92.52(11) 2_656 . ?
O2 Mo1 O3 174.83(10) 2_656 2_656 ?
O2 Mo1 O3 174.83(11) . . ?
O2 Mo1 O3 92.52(11) . 2_656 ?
O3 Mo1 O3 82.49(14) . 2_656 ?
O3 S1 C12 99.88(18) . . ?
O4 S1 O3 112.79(18) . . ?
O4 S1 C12 106.0(2) . . ?
O5 S1 O3 111.83(18) . . ?
O5 S1 O4 118.6(2) . . ?
O5 S1 C12 105.5(2) . . ?
C5 O1 Mo1 129.5(3) . . ?
C3 O2 Mo1 130.7(2) . . ?
S1 O3 Mo1 136.87(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C8 110.0(4) . . ?
C1 C2 C9 109.9(4) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 C8 107.8(3) . . ?
C3 C2 C9 111.8(4) . . ?
C8 C2 C9 109.7(4) . . ?
O2 C3 C2 112.9(4) . . ?
O2 C3 C4 122.4(4) . . ?
C4 C3 C2 124.7(4) . . ?
C3 C4 H4 118.1 . . ?
C3 C4 C5 123.8(4) . . ?
C5 C4 H4 118.1 . . ?
O1 C5 C4 122.9(4) . . ?
O1 C5 C6 114.2(3) . . ?
C4 C5 C6 123.0(4) . . ?
C5 C6 C7 108.2(3) . . ?
C5 C6 C10 106.1(4) . . ?
C5 C6 C11 113.2(4) . . ?
C7 C6 C10 110.5(4) . . ?
C7 C6 C11 108.5(4) . . ?
C10 C6 C11 110.3(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F1 C12 S1 110.5(3) . . ?
F1 C12 F2 107.8(3) . . ?
F2 C12 S1 110.2(3) . . ?
F3 C12 S1 111.0(3) . . ?
F3 C12 F1 108.4(4) . . ?
F3 C12 F2 109.0(4) . . ?

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
Mo1 O1 C5 C4 -16.6(5) . . . . ?
Mo1 O1 C5 C6 163.0(2) . . . . ?
Mo1 O2 C3 C2 -168.5(2) . . . . ?
Mo1 O2 C3 C4 13.2(5) . . . . ?
O1 C5 C6 C7 42.6(5) . . . . ?
O1 C5 C6 C10 -75.9(5) . . . . ?
O1 C5 C6 C11 163.0(4) . . . . ?
O2 C3 C4 C5 5.3(6) . . . . ?
O3 S1 C12 F1 62.0(3) . . . . ?
O3 S1 C12 F2 -179.1(3) . . . . ?
O3 S1 C12 F3 -58.3(3) . . . . ?
O4 S1 O3 Mo1 -10.8(3) . . . . ?
O4 S1 C12 F1 179.3(3) . . . . ?
O4 S1 C12 F2 -61.8(3) . . . . ?
O4 S1 C12 F3 59.0(4) . . . . ?
O5 S1 O3 Mo1 -147.5(3) . . . . ?
O5 S1 C12 F1 -54.1(4) . . . . ?
O5 S1 C12 F2 64.8(3) . . . . ?
O5 S1 C12 F3 -174.4(3) . . . . ?
C1 C2 C3 O2 -56.6(5) . . . . ?
C1 C2 C3 C4 121.7(5) . . . . ?
C2 C3 C4 C5 -172.8(4) . . . . ?
C3 C4 C5 O1 -3.4(6) . . . . ?
C3 C4 C5 C6 177.1(4) . . . . ?
C4 C5 C6 C7 -137.8(4) . . . . ?
C4 C5 C6 C10 103.6(5) . . . . ?
C4 C5 C6 C11 -17.5(6) . . . . ?
C8 C2 C3 O2 62.1(5) . . . . ?
C8 C2 C3 C4 -119.7(4) . . . . ?
C9 C2 C3 O2 -177.3(3) . . . . ?
C9 C2 C3 C4 1.0(6) . . . . ?
C12 S1 O3 Mo1 101.3(3) . . . . ?

_olex2_date_sample_data_collection 2021-06-01
_olex2_date_sample_submission    2021-06-01
_olex2_submission_original_sample_id FMA_479
_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_fma_681_2_old
_database_code_depnum_ccdc_archive 'CCDC 2240102'
loop_
_audit_author_name
_audit_author_address
'Masero F.'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
maserof@ethz.ch
mougel@inorg.chem.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        
'molybdenum oxo bis(dipivaloylmethanate) triflate'
_chemical_formula_moiety         'C23 H38 F3 Mo O8 S'
_chemical_formula_sum            'C23 H38 F3 Mo O8 S'
_chemical_formula_weight         627.53
_chemical_absolute_configuration ?
_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 0.0181 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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.0456(2)
_cell_length_b                   17.89060(10)
_cell_length_c                   17.08060(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5820.00(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23400
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7560
_cell_measurement_theta_min      2.4690
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    4.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'from acetonitrile at -35 degree celsius'
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31035
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.158
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    104.00 178.00   0.50    0.78    --  111.50  30.00   0.00  148
  2  ω    127.00 174.00   0.50    0.78    --  111.50  30.00 -60.00   94
  3  ω     99.00 170.00   0.50    0.78    --  111.50  61.00  30.00  142
  4  ω    124.00 178.00   0.50    0.78    --  111.50  15.00 120.00  108
  5  ω     42.00  85.00   0.50    0.78    --  111.50-125.00 120.00   86
  6  ω     41.00  69.00   0.50    0.78    --  111.50 -61.00 150.00   56
  7  ω     38.00  64.00   0.50    0.20    --   49.56-130.00  17.00   52
  8  ω     48.00 111.00   0.50    0.78    --  111.50-125.00-180.00  126
  9  ω     49.00  95.00   0.50    0.78    --  111.50 -77.00 -90.00   92
 10  ω     41.00  66.00   0.50    0.78    --  111.50 -61.00 -60.00   50
 11  ω     42.00  67.00   0.50    0.78    --  111.50 -59.00  74.00   50
 12  ω    -26.00  23.00   0.50    0.20    --  -49.56  19.00-150.00   98
 13  ω    -49.00 -23.00   0.50    0.78    --  -90.00  61.00  30.00   52
 14  ω    -27.00  11.00   0.50    0.20    --  -49.56  19.00 120.00   76
 15  ω   -130.00-104.00   0.50    0.78    --  -90.00 -59.00  74.00   52
 16  ω   -117.00 -73.00   0.50    0.20    --  -49.56-125.00  30.00   88
 17  ω   -140.00-115.00   0.50    0.78    --  -90.00-130.00  17.00   50
 18  ω   -116.00 -73.00   0.50    0.20    --  -49.56-125.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.593
_reflns_Friedel_fraction_full    0.682
_reflns_Friedel_fraction_max     0.625
_reflns_number_gt                10006
_reflns_number_total             10297
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.464(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10297
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.120
_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)+(0.0386P)²+3.4084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.536(9)
 0.464(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 S003-O8BB \\sim S003-O8BA \\sim S003-O7BB \\sim S003-O7BA
 with sigma of 0.02
 F1AB-C23A \\sim F1AA-C23A \\sim F3AB-C23A \\sim F3AA-C23A \\sim F2AB-C23A
\\sim F2AA-C23A
 with sigma of 0.02
 S004-O8AA \\sim S004-O8AB \\sim S004-O7AA \\sim S004-O7AB
 with sigma of 0.02
 F2BA-C23B \\sim F2BB-C23B \\sim F1BB-C23B \\sim F3BA-C23B \\sim F1BA-C23B
\\sim F3BB-C23B
 with sigma of 0.02
4. Rigid bond restraints
 S003, C23B, F1BB, F2BB, F3BB, O7BB, O8BB, F1BA, F2BA, F3BA, O7BA, O8BA
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 S004, C23A, F1AB, F2AB, F3AB, O7AB, O8AB, F1AA, F2AA, F3AA, O7AA, O8AA
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
Uanis(O7BA) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O8BB) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O8AA) \\sim Ueq, Uanis(O8AB) \\sim Ueq, Uanis(O7AA) \\sim Ueq,
Uanis(O7AB) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F1AA) \\sim Ueq, Uanis(F1AB) \\sim Ueq, Uanis(F2AA) \\sim Ueq,
Uanis(F2AB) \\sim Ueq, Uanis(F3AA) \\sim Ueq, Uanis(F3AB) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 S004, C23A, F1AB, F2AB, F3AB, O7AB, O8AB, F1AA, F2AA, F3AA, O7AA, O8AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S003, C23B, F1BB, F2BB, F3BB, O7BB, O8BB, F1BA, F2BA, F3BA, O7BA, O8BA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(F1BB)=Sof(F2BB)=Sof(F3BB)=Sof(O7BB)=Sof(O8BB)=1-FVAR(1)
 Sof(F1BA)=Sof(F2BA)=Sof(F3BA)=Sof(O7BA)=Sof(O8BA)=FVAR(1)
 Sof(F1AB)=Sof(F2AB)=Sof(F3AB)=Sof(O7AB)=Sof(O8AB)=1-FVAR(2)
 Sof(F1AA)=Sof(F2AA)=Sof(F3AA)=Sof(O7AA)=Sof(O8AA)=FVAR(2)
8.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C15A(H15A), C4B(H4B), C15B(H15B)
8.b Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C),
 C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C21A(H21A,
 H21B,H21C), C22A(H22A,H22B,H22C), C1B(H1BA,H1BB,H1BC), C7B(H7BA,H7BB,H7BC),
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C11B(H11D,H11E,
 H11F), C12B(H12D,H12E,H12F), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F),
 C20B(H20D,H20E,H20F), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F)
;
_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
Mo1A Mo 0.55529(2) 0.79132(2) 0.37145(2) 0.01624(8) Uani 1 1 d . . . . .
S004 S 0.62597(8) 0.97477(6) 0.40832(9) 0.0378(3) Uani 1 1 d D U . . .
O1A O 0.51731(19) 0.71214(18) 0.3441(2) 0.0293(7) Uani 1 1 d . . . . .
O2A O 0.54765(15) 0.77738(17) 0.48900(19) 0.0206(6) Uani 1 1 d . . . . .
O3A O 0.65528(14) 0.75629(15) 0.38286(18) 0.0193(6) Uani 1 1 d . . . . .
O4A O 0.47157(14) 0.85980(15) 0.36361(19) 0.0198(6) Uani 1 1 d . . . . .
O5A O 0.58474(16) 0.83354(18) 0.26806(19) 0.0223(6) Uani 1 1 d . . . . .
O6A O 0.60505(18) 0.89753(16) 0.4174(2) 0.0258(7) Uani 1 1 d . . . . .
C1A C 0.6313(4) 0.7743(6) 0.6834(4) 0.072(3) Uani 1 1 d . . . . .
H1AA H 0.660869 0.729498 0.681609 0.108 Uiso 1 1 calc R U . . .
H1AB H 0.611897 0.780178 0.736186 0.108 Uiso 1 1 calc R U . . .
H1AC H 0.659650 0.818277 0.670226 0.108 Uiso 1 1 calc R U . . .
C2A C 0.5716(3) 0.7665(3) 0.6247(3) 0.0327(11) Uani 1 1 d . . . . .
C3A C 0.5972(2) 0.7680(2) 0.5399(3) 0.0205(8) Uani 1 1 d . . . . .
C4A C 0.6676(2) 0.7578(3) 0.5208(3) 0.0226(9) Uani 1 1 d . . . . .
H4A H 0.700479 0.755155 0.562517 0.027 Uiso 1 1 calc R U . . .
C5A C 0.6933(2) 0.7513(2) 0.4446(3) 0.0180(8) Uani 1 1 d . . . . .
C6A C 0.7715(2) 0.7396(2) 0.4272(3) 0.0208(8) Uani 1 1 d . . . . .
C7A C 0.8114(2) 0.7079(3) 0.4972(3) 0.0260(9) Uani 1 1 d . . . . .
H7AA H 0.807264 0.742331 0.541608 0.039 Uiso 1 1 calc R U . . .
H7AB H 0.861009 0.701830 0.483406 0.039 Uiso 1 1 calc R U . . .
H7AC H 0.791517 0.659298 0.511505 0.039 Uiso 1 1 calc R U . . .
C8A C 0.5195(3) 0.8304(3) 0.6374(3) 0.0334(11) Uani 1 1 d . . . . .
H8AA H 0.542662 0.878264 0.626799 0.050 Uiso 1 1 calc R U . . .
H8AB H 0.502786 0.829657 0.691678 0.050 Uiso 1 1 calc R U . . .
H8AC H 0.479489 0.824314 0.601832 0.050 Uiso 1 1 calc R U . . .
C9A C 0.5332(4) 0.6910(4) 0.6351(5) 0.056(2) Uani 1 1 d . . . . .
H9AA H 0.496131 0.686543 0.595627 0.084 Uiso 1 1 calc R U . . .
H9AB H 0.512377 0.688683 0.687525 0.084 Uiso 1 1 calc R U . . .
H9AC H 0.566803 0.649953 0.628790 0.084 Uiso 1 1 calc R U . . .
C10A C 0.7995(3) 0.8177(3) 0.4053(3) 0.0301(10) Uani 1 1 d . . . . .
H10A H 0.773071 0.837160 0.360526 0.045 Uiso 1 1 calc R U . . .
H10B H 0.849350 0.814005 0.391444 0.045 Uiso 1 1 calc R U . . .
H10C H 0.794022 0.851505 0.450007 0.045 Uiso 1 1 calc R U . . .
C11A C 0.7792(2) 0.6872(3) 0.3567(3) 0.0286(10) Uani 1 1 d . . . . .
H11A H 0.758141 0.638608 0.369116 0.043 Uiso 1 1 calc R U . . .
H11B H 0.829083 0.680429 0.344575 0.043 Uiso 1 1 calc R U . . .
H11C H 0.755238 0.708928 0.311297 0.043 Uiso 1 1 calc R U . . .
C12A C 0.3790(3) 1.0215(3) 0.2770(3) 0.0364(12) Uani 1 1 d . . . . .
H12A H 0.417556 1.056687 0.286042 0.055 Uiso 1 1 calc R U . . .
H12B H 0.334249 1.045617 0.289952 0.055 Uiso 1 1 calc R U . . .
H12C H 0.378654 1.006384 0.221848 0.055 Uiso 1 1 calc R U . . .
C13A C 0.3890(2) 0.9523(2) 0.3289(3) 0.0219(9) Uani 1 1 d . . . . .
C14A C 0.4590(2) 0.9131(2) 0.3144(3) 0.0182(8) Uani 1 1 d . . . . .
C15A C 0.5028(2) 0.9316(2) 0.2524(3) 0.0226(8) Uani 1 1 d . . . . .
H15A H 0.491234 0.974516 0.222312 0.027 Uiso 1 1 calc R U . . .
C16A C 0.5628(2) 0.8915(2) 0.2310(3) 0.0209(8) Uani 1 1 d . . . . .
C17A C 0.6052(2) 0.9113(3) 0.1579(3) 0.0288(10) Uani 1 1 d . . . . .
C18A C 0.6045(4) 0.9947(3) 0.1422(4) 0.0519(17) Uani 1 1 d . . . . .
H18A H 0.634743 1.005857 0.097291 0.078 Uiso 1 1 calc R U . . .
H18B H 0.621952 1.021341 0.188461 0.078 Uiso 1 1 calc R U . . .
H18C H 0.556430 1.010848 0.130843 0.078 Uiso 1 1 calc R U . . .
C19A C 0.3318(2) 0.8950(3) 0.3118(3) 0.0344(11) Uani 1 1 d . . . . .
H19A H 0.335257 0.878859 0.257106 0.052 Uiso 1 1 calc R U . . .
H19B H 0.285667 0.917638 0.320910 0.052 Uiso 1 1 calc R U . . .
H19C H 0.337753 0.851786 0.346361 0.052 Uiso 1 1 calc R U . . .
C20A C 0.3865(3) 0.9769(3) 0.4157(3) 0.0293(10) Uani 1 1 d . . . . .
H20A H 0.393245 0.933164 0.449427 0.044 Uiso 1 1 calc R U . . .
H20B H 0.340795 0.999658 0.426903 0.044 Uiso 1 1 calc R U . . .
H20C H 0.423826 1.013337 0.425682 0.044 Uiso 1 1 calc R U . . .
C21A C 0.5708(3) 0.8696(4) 0.0899(3) 0.0390(13) Uani 1 1 d . . . . .
H21A H 0.568566 0.816083 0.102052 0.059 Uiso 1 1 calc R U . . .
H21B H 0.598525 0.877060 0.042191 0.059 Uiso 1 1 calc R U . . .
H21C H 0.523156 0.888806 0.081744 0.059 Uiso 1 1 calc R U . . .
C22A C 0.6810(3) 0.8831(4) 0.1687(4) 0.0514(17) Uani 1 1 d . . . . .
H22A H 0.680301 0.829636 0.181392 0.077 Uiso 1 1 calc R U . . .
H22B H 0.703473 0.910682 0.211468 0.077 Uiso 1 1 calc R U . . .
H22C H 0.707451 0.890900 0.120202 0.077 Uiso 1 1 calc R U . . .
C23A C 0.6561(4) 0.9983(3) 0.5043(4) 0.0468(12) Uani 1 1 d D U . . .
F1AB F 0.5915(11) 1.0065(12) 0.5426(14) 0.086(5) Uani 0.367(18) 1 d D U P A 2
F2AB F 0.687(2) 1.0639(13) 0.501(3) 0.067(6) Uani 0.367(18) 1 d D U P A 2
F3AB F 0.6824(17) 0.9497(10) 0.5507(15) 0.099(6) Uani 0.367(18) 1 d D U P A 2
O7AB O 0.7020(8) 0.9694(10) 0.3788(15) 0.070(4) Uani 0.367(18) 1 d D U P A 2
O8AB O 0.5873(9) 1.0282(7) 0.3714(11) 0.049(3) Uani 0.367(18) 1 d D U P A 2
Mo1B Mo 0.57980(2) 0.30698(2) 0.64912(2) 0.01756(8) Uani 1 1 d . . . . .
S003 S 0.66302(6) 0.47369(7) 0.57691(9) 0.0339(3) Uani 1 1 d D U . . .
O1B O 0.55404(18) 0.22794(19) 0.6914(2) 0.0303(7) Uani 1 1 d . . . . .
O2B O 0.56350(17) 0.27866(19) 0.53572(19) 0.0236(6) Uani 1 1 d . . . . .
O3B O 0.68126(16) 0.27953(19) 0.63220(18) 0.0238(7) Uani 1 1 d . . . . .
O4B O 0.48874(14) 0.36368(15) 0.6537(2) 0.0205(6) Uani 1 1 d . . . . .
O5B O 0.60864(16) 0.36563(16) 0.74389(18) 0.0205(6) Uani 1 1 d . . . . .
O6B O 0.61227(17) 0.41328(19) 0.5884(2) 0.0297(7) Uani 1 1 d . . . . .
C1B C 0.5549(6) 0.3274(4) 0.3759(5) 0.083(3) Uani 1 1 d . . . . .
H1BA H 0.522288 0.348378 0.414373 0.124 Uiso 1 1 calc R U . . .
H1BB H 0.531751 0.324424 0.324721 0.124 Uiso 1 1 calc R U . . .
H1BC H 0.596437 0.359533 0.371876 0.124 Uiso 1 1 calc R U . . .
C2B C 0.5771(3) 0.2496(3) 0.4016(3) 0.0258(9) Uani 1 1 d . . . . .
C3B C 0.6087(3) 0.2586(2) 0.4835(2) 0.0207(8) Uani 1 1 d . . . . .
C4B C 0.6795(2) 0.2470(3) 0.4980(3) 0.0230(9) Uani 1 1 d . . . . .
H4B H 0.707929 0.231535 0.455267 0.028 Uiso 1 1 calc R U . . .
C5B C 0.7124(2) 0.2561(2) 0.5702(3) 0.0191(8) Uani 1 1 d . . . . .
C6B C 0.7895(2) 0.2363(2) 0.5844(3) 0.0215(8) Uani 1 1 d . . . . .
C7B C 0.8270(3) 0.2120(3) 0.5100(3) 0.0320(11) Uani 1 1 d . . . . .
H7BA H 0.820919 0.250308 0.469618 0.048 Uiso 1 1 calc R U . . .
H7BB H 0.806995 0.164641 0.491666 0.048 Uiso 1 1 calc R U . . .
H7BC H 0.877093 0.205295 0.520922 0.048 Uiso 1 1 calc R U . . .
C8B C 0.5122(3) 0.1994(3) 0.4078(3) 0.0356(12) Uani 1 1 d . . . . .
H8BA H 0.525939 0.150500 0.428610 0.053 Uiso 1 1 calc R U . . .
H8BB H 0.491318 0.193022 0.355778 0.053 Uiso 1 1 calc R U . . .
H8BC H 0.477861 0.222577 0.442927 0.053 Uiso 1 1 calc R U . . .
C9B C 0.6273(3) 0.2144(4) 0.3429(3) 0.0453(15) Uani 1 1 d . . . . .
H9BA H 0.669942 0.244828 0.339274 0.068 Uiso 1 1 calc R U . . .
H9BB H 0.604615 0.211963 0.291447 0.068 Uiso 1 1 calc R U . . .
H9BC H 0.639536 0.163863 0.360178 0.068 Uiso 1 1 calc R U . . .
C10B C 0.8254(3) 0.3050(3) 0.6206(3) 0.0290(10) Uani 1 1 d . . . . .
H10D H 0.823927 0.346594 0.583315 0.044 Uiso 1 1 calc R U . . .
H10E H 0.874383 0.292936 0.632858 0.044 Uiso 1 1 calc R U . . .
H10F H 0.800807 0.319278 0.668727 0.044 Uiso 1 1 calc R U . . .
C11B C 0.7903(2) 0.1717(2) 0.6440(4) 0.0282(9) Uani 1 1 d . . . . .
H11D H 0.839004 0.158044 0.655946 0.042 Uiso 1 1 calc R U . . .
H11E H 0.765879 0.128371 0.621830 0.042 Uiso 1 1 calc R U . . .
H11F H 0.766605 0.187458 0.692169 0.042 Uiso 1 1 calc R U . . .
C12B C 0.3958(3) 0.4686(3) 0.5905(3) 0.0290(10) Uani 1 1 d . . . . .
H12D H 0.427572 0.510258 0.579055 0.044 Uiso 1 1 calc R U . . .
H12E H 0.347716 0.482565 0.576172 0.044 Uiso 1 1 calc R U . . .
H12F H 0.410118 0.424611 0.560296 0.044 Uiso 1 1 calc R U . . .
C13B C 0.3988(2) 0.4504(2) 0.6782(3) 0.0215(8) Uani 1 1 d . . . . .
C14B C 0.4717(2) 0.4205(2) 0.6958(2) 0.0188(8) Uani 1 1 d . . . . .
C15B C 0.5149(2) 0.4517(2) 0.7536(3) 0.0217(8) Uani 1 1 d . . . . .
H15B H 0.498955 0.495823 0.778949 0.026 Uiso 1 1 calc R U . . .
C16B C 0.5796(2) 0.4226(2) 0.7764(3) 0.0195(8) Uani 1 1 d . . . . .
C17B C 0.6213(2) 0.4541(3) 0.8455(3) 0.0244(9) Uani 1 1 d . . . . .
C18B C 0.6983(3) 0.4649(4) 0.8192(4) 0.0437(15) Uani 1 1 d . . . . .
H18D H 0.700203 0.501697 0.776706 0.066 Uiso 1 1 calc R U . . .
H18E H 0.717275 0.417145 0.800641 0.066 Uiso 1 1 calc R U . . .
H18F H 0.726370 0.482764 0.863504 0.066 Uiso 1 1 calc R U . . .
C19B C 0.3791(3) 0.5207(3) 0.7242(3) 0.0305(10) Uani 1 1 d . . . . .
H19D H 0.377947 0.509022 0.780290 0.046 Uiso 1 1 calc R U . . .
H19E H 0.332731 0.538186 0.707467 0.046 Uiso 1 1 calc R U . . .
H19F H 0.414020 0.559815 0.714487 0.046 Uiso 1 1 calc R U . . .
C20B C 0.3465(2) 0.3874(3) 0.6970(3) 0.0296(10) Uani 1 1 d . . . . .
H20D H 0.358325 0.342953 0.666240 0.044 Uiso 1 1 calc R U . . .
H20E H 0.298820 0.403796 0.683980 0.044 Uiso 1 1 calc R U . . .
H20F H 0.349043 0.375379 0.752945 0.044 Uiso 1 1 calc R U . . .
C21B C 0.5925(3) 0.5288(3) 0.8743(4) 0.0316(10) Uani 1 1 d . . . . .
H21D H 0.590780 0.564282 0.830655 0.047 Uiso 1 1 calc R U . . .
H21E H 0.623158 0.548524 0.915523 0.047 Uiso 1 1 calc R U . . .
H21F H 0.545099 0.521595 0.895344 0.047 Uiso 1 1 calc R U . . .
C22B C 0.6170(4) 0.3969(3) 0.9103(3) 0.0447(15) Uani 1 1 d . . . . .
H22D H 0.642441 0.415378 0.956276 0.067 Uiso 1 1 calc R U . . .
H22E H 0.638026 0.349894 0.892639 0.067 Uiso 1 1 calc R U . . .
H22F H 0.567671 0.388467 0.924134 0.067 Uiso 1 1 calc R U . . .
C23B C 0.6252(3) 0.5224(3) 0.4937(4) 0.0427(11) Uani 1 1 d D U . . .
F1BB F 0.6444(13) 0.4718(10) 0.4352(9) 0.091(5) Uani 0.45(2) 1 d D U P B 2
F2BB F 0.6583(16) 0.5852(15) 0.475(2) 0.077(6) Uani 0.45(2) 1 d D U P B 2
F3BB F 0.5610(8) 0.5378(16) 0.4941(13) 0.082(5) Uani 0.45(2) 1 d D U P B 2
O7BB O 0.6446(11) 0.5295(7) 0.6394(7) 0.048(3) Uani 0.45(2) 1 d D U P B 2
O8BB O 0.7309(6) 0.4521(8) 0.5744(13) 0.053(3) Uani 0.45(2) 1 d D U P B 2
F1AA F 0.6147(8) 0.9808(10) 0.5616(6) 0.096(4) Uani 0.633(18) 1 d D U P A 1
F1BA F 0.6051(10) 0.4840(6) 0.4337(6) 0.070(4) Uani 0.55(2) 1 d D U P B 1
F2AA F 0.6717(13) 1.0697(8) 0.5157(15) 0.081(5) Uani 0.633(18) 1 d D U P A 1
F2BA F 0.6698(14) 0.5765(12) 0.4741(16) 0.075(5) Uani 0.55(2) 1 d D U P B 1
F3AA F 0.7150(5) 0.9577(5) 0.5175(7) 0.065(3) Uani 0.633(18) 1 d D U P A 1
F3BA F 0.5638(7) 0.5526(11) 0.5214(10) 0.069(4) Uani 0.55(2) 1 d D U P B 1
O7AA O 0.6787(6) 0.9898(6) 0.3540(5) 0.060(2) Uani 0.633(18) 1 d D U P A 1
O7BA O 0.6742(9) 0.5270(8) 0.6338(9) 0.063(3) Uani 0.55(2) 1 d D U P B 1
O8AA O 0.5622(5) 1.0220(4) 0.4047(7) 0.051(2) Uani 0.633(18) 1 d D U P A 1
O8BA O 0.7257(6) 0.4460(7) 0.5339(10) 0.057(3) Uani 0.55(2) 1 d D U P B 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
Mo1A O1A 1.658(3) . ?
Mo1A O2A 2.028(3) . ?
Mo1A O3A 2.014(3) . ?
Mo1A O4A 2.015(3) . ?
Mo1A O5A 2.001(3) . ?
Mo1A O6A 2.264(3) . ?
S004 O6A 1.447(3) . ?
S004 C23A 1.787(6) . ?
S004 O7AB 1.537(14) . ?
S004 O8AB 1.361(11) . ?
S004 O7AA 1.394(8) . ?
S004 O8AA 1.481(8) . ?
O2A C3A 1.295(5) . ?
O3A C5A 1.283(5) . ?
O4A C14A 1.294(5) . ?
O5A C16A 1.284(5) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.522(9) . ?
C2A C3A 1.529(6) . ?
C2A C8A 1.530(7) . ?
C2A C9A 1.547(9) . ?
C3A C4A 1.392(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.394(6) . ?
C5A C6A 1.534(6) . ?
C6A C7A 1.526(6) . ?
C6A C10A 1.541(6) . ?
C6A C11A 1.534(7) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12A C13A 1.534(6) . ?
C13A C14A 1.527(6) . ?
C13A C19A 1.524(7) . ?
C13A C20A 1.547(6) . ?
C14A C15A 1.389(6) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.398(6) . ?
C16A C17A 1.528(6) . ?
C17A C18A 1.517(7) . ?
C17A C21A 1.529(8) . ?
C17A C22A 1.540(7) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A F1AB 1.402(15) . ?
C23A F2AB 1.320(16) . ?
C23A F3AB 1.276(13) . ?
C23A F1AA 1.295(11) . ?
C23A F2AA 1.326(12) . ?
C23A F3AA 1.353(9) . ?
Mo1B O1B 1.662(4) . ?
Mo1B O2B 2.026(3) . ?
Mo1B O3B 2.015(3) . ?
Mo1B O4B 2.011(3) . ?
Mo1B O5B 2.006(3) . ?
Mo1B O6B 2.253(3) . ?
S003 O6B 1.463(3) . ?
S003 C23B 1.816(6) . ?
S003 O7BB 1.503(11) . ?
S003 O8BB 1.350(11) . ?
S003 O7BA 1.378(12) . ?
S003 O8BA 1.487(9) . ?
O2B C3B 1.290(6) . ?
O3B C5B 1.283(5) . ?
O4B C14B 1.287(5) . ?
O5B C16B 1.286(5) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C2B 1.519(8) . ?
C2B C3B 1.532(6) . ?
C2B C8B 1.531(7) . ?
C2B C9B 1.520(8) . ?
C3B C4B 1.387(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.392(6) . ?
C5B C6B 1.531(6) . ?
C6B C7B 1.521(7) . ?
C6B C10B 1.536(6) . ?
C6B C11B 1.541(6) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C12B C13B 1.533(7) . ?
C13B C14B 1.518(6) . ?
C13B C19B 1.530(6) . ?
C13B C20B 1.538(6) . ?
C14B C15B 1.401(6) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.394(6) . ?
C16B C17B 1.529(6) . ?
C17B C18B 1.548(7) . ?
C17B C21B 1.527(6) . ?
C17B C22B 1.509(7) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B F1BB 1.397(13) . ?
C23B F2BB 1.326(15) . ?
C23B F3BB 1.253(15) . ?
C23B F1BA 1.293(10) . ?
C23B F2BA 1.331(13) . ?
C23B F3BA 1.373(12) . ?

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
O1A Mo1A O2A 98.18(16) . . ?
O1A Mo1A O3A 100.02(15) . . ?
O1A Mo1A O4A 98.95(15) . . ?
O1A Mo1A O5A 101.33(16) . . ?
O1A Mo1A O6A 176.03(16) . . ?
O2A Mo1A O6A 77.87(13) . . ?
O3A Mo1A O2A 86.20(12) . . ?
O3A Mo1A O4A 160.67(11) . . ?
O3A Mo1A O6A 80.32(12) . . ?
O4A Mo1A O2A 94.80(13) . . ?
O4A Mo1A O6A 81.02(12) . . ?
O5A Mo1A O2A 160.07(13) . . ?
O5A Mo1A O3A 86.44(12) . . ?
O5A Mo1A O4A 86.20(12) . . ?
O5A Mo1A O6A 82.64(13) . . ?
O6A S004 C23A 102.4(2) . . ?
O6A S004 O7AB 103.6(7) . . ?
O6A S004 O8AA 108.9(4) . . ?
O7AB S004 C23A 90.7(10) . . ?
O8AB S004 O6A 124.9(7) . . ?
O8AB S004 C23A 115.7(7) . . ?
O8AB S004 O7AB 113.7(11) . . ?
O7AA S004 O6A 117.0(5) . . ?
O7AA S004 C23A 109.5(5) . . ?
O7AA S004 O8AA 117.0(6) . . ?
O8AA S004 C23A 99.7(5) . . ?
C3A O2A Mo1A 129.0(3) . . ?
C5A O3A Mo1A 129.4(3) . . ?
C14A O4A Mo1A 129.6(3) . . ?
C16A O5A Mo1A 130.4(3) . . ?
S004 O6A Mo1A 151.6(2) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C1A C2A C3A 112.6(4) . . ?
C1A C2A C8A 108.9(5) . . ?
C1A C2A C9A 111.0(6) . . ?
C3A C2A C8A 109.2(4) . . ?
C3A C2A C9A 105.9(5) . . ?
C8A C2A C9A 109.2(5) . . ?
O2A C3A C2A 114.0(4) . . ?
O2A C3A C4A 124.1(4) . . ?
C4A C3A C2A 121.8(4) . . ?
C3A C4A H4A 117.7 . . ?
C3A C4A C5A 124.6(4) . . ?
C5A C4A H4A 117.7 . . ?
O3A C5A C4A 124.3(4) . . ?
O3A C5A C6A 113.4(4) . . ?
C4A C5A C6A 122.2(4) . . ?
C5A C6A C10A 105.1(3) . . ?
C5A C6A C11A 109.2(4) . . ?
C7A C6A C5A 112.5(4) . . ?
C7A C6A C10A 110.8(4) . . ?
C7A C6A C11A 109.9(4) . . ?
C11A C6A C10A 109.3(4) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A C8A H8AA 109.5 . . ?
C2A C8A H8AB 109.5 . . ?
C2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2A C9A H9AA 109.5 . . ?
C2A C9A H9AB 109.5 . . ?
C2A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6A C10A H10A 109.5 . . ?
C6A C10A H10B 109.5 . . ?
C6A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C6A C11A H11A 109.5 . . ?
C6A C11A H11B 109.5 . . ?
C6A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C13A C12A H12A 109.5 . . ?
C13A C12A H12B 109.5 . . ?
C13A C12A H12C 109.5 . . ?
C12A C13A C20A 108.7(4) . . ?
C14A C13A C12A 112.7(4) . . ?
C14A C13A C20A 108.2(4) . . ?
C19A C13A C12A 110.0(4) . . ?
C19A C13A C14A 106.5(4) . . ?
C19A C13A C20A 110.6(4) . . ?
O4A C14A C13A 113.3(4) . . ?
O4A C14A C15A 124.1(4) . . ?
C15A C14A C13A 122.6(4) . . ?
C14A C15A H15A 117.7 . . ?
C14A C15A C16A 124.6(4) . . ?
C16A C15A H15A 117.7 . . ?
O5A C16A C15A 123.5(4) . . ?
O5A C16A C17A 114.7(4) . . ?
C15A C16A C17A 121.7(4) . . ?
C16A C17A C21A 106.3(4) . . ?
C16A C17A C22A 108.7(4) . . ?
C18A C17A C16A 111.6(4) . . ?
C18A C17A C21A 110.0(5) . . ?
C18A C17A C22A 110.6(5) . . ?
C21A C17A C22A 109.5(5) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C13A C19A H19A 109.5 . . ?
C13A C19A H19B 109.5 . . ?
C13A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C13A C20A H20A 109.5 . . ?
C13A C20A H20B 109.5 . . ?
C13A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17A C21A H21A 109.5 . . ?
C17A C21A H21B 109.5 . . ?
C17A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C17A C22A H22A 109.5 . . ?
C17A C22A H22B 109.5 . . ?
C17A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
F1AB C23A S004 99.8(12) . . ?
F2AB C23A S004 108(2) . . ?
F2AB C23A F1AB 109.0(19) . . ?
F3AB C23A S004 122.3(11) . . ?
F3AB C23A F1AB 97.3(17) . . ?
F3AB C23A F2AB 117(2) . . ?
F1AA C23A S004 116.1(7) . . ?
F1AA C23A F2AA 104.9(12) . . ?
F1AA C23A F3AA 104.4(9) . . ?
F2AA C23A S004 115.6(12) . . ?
F2AA C23A F3AA 107.9(13) . . ?
F3AA C23A S004 107.0(6) . . ?
O1B Mo1B O2B 99.06(16) . . ?
O1B Mo1B O3B 97.93(16) . . ?
O1B Mo1B O4B 99.09(15) . . ?
O1B Mo1B O5B 100.08(16) . . ?
O1B Mo1B O6B 178.07(16) . . ?
O2B Mo1B O6B 79.22(14) . . ?
O3B Mo1B O2B 87.07(13) . . ?
O3B Mo1B O6B 82.90(14) . . ?
O4B Mo1B O2B 91.77(13) . . ?
O4B Mo1B O3B 162.91(13) . . ?
O4B Mo1B O6B 80.13(13) . . ?
O5B Mo1B O2B 160.80(14) . . ?
O5B Mo1B O3B 88.89(13) . . ?
O5B Mo1B O4B 86.63(12) . . ?
O5B Mo1B O6B 81.66(13) . . ?
O6B S003 C23B 101.4(2) . . ?
O6B S003 O7BB 104.0(7) . . ?
O6B S003 O8BA 110.5(5) . . ?
O7BB S003 C23B 98.3(6) . . ?
O8BB S003 O6B 115.2(6) . . ?
O8BB S003 C23B 119.5(9) . . ?
O8BB S003 O7BB 115.9(8) . . ?
O7BA S003 O6B 121.3(8) . . ?
O7BA S003 C23B 106.3(7) . . ?
O7BA S003 O8BA 117.0(8) . . ?
O8BA S003 C23B 95.3(6) . . ?
C3B O2B Mo1B 128.9(3) . . ?
C5B O3B Mo1B 129.8(3) . . ?
C14B O4B Mo1B 129.6(3) . . ?
C16B O5B Mo1B 130.2(3) . . ?
S003 O6B Mo1B 150.1(2) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
C1B C2B C3B 106.1(4) . . ?
C1B C2B C8B 109.4(6) . . ?
C1B C2B C9B 111.3(6) . . ?
C8B C2B C3B 108.4(4) . . ?
C9B C2B C3B 113.5(4) . . ?
C9B C2B C8B 108.1(4) . . ?
O2B C3B C2B 113.5(4) . . ?
O2B C3B C4B 124.6(4) . . ?
C4B C3B C2B 122.0(4) . . ?
C3B C4B H4B 117.4 . . ?
C3B C4B C5B 125.2(4) . . ?
C5B C4B H4B 117.4 . . ?
O3B C5B C4B 124.2(4) . . ?
O3B C5B C6B 112.8(4) . . ?
C4B C5B C6B 122.9(4) . . ?
C5B C6B C10B 107.8(3) . . ?
C5B C6B C11B 106.7(3) . . ?
C7B C6B C5B 112.6(4) . . ?
C7B C6B C10B 110.9(4) . . ?
C7B C6B C11B 109.4(4) . . ?
C10B C6B C11B 109.3(4) . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C2B C8B H8BA 109.5 . . ?
C2B C8B H8BB 109.5 . . ?
C2B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C2B C9B H9BA 109.5 . . ?
C2B C9B H9BB 109.5 . . ?
C2B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C6B C10B H10D 109.5 . . ?
C6B C10B H10E 109.5 . . ?
C6B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C6B C11B H11D 109.5 . . ?
C6B C11B H11E 109.5 . . ?
C6B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C13B C12B H12D 109.5 . . ?
C13B C12B H12E 109.5 . . ?
C13B C12B H12F 109.5 . . ?
C12B C13B C20B 109.6(4) . . ?
C14B C13B C12B 107.6(4) . . ?
C14B C13B C19B 114.3(4) . . ?
C14B C13B C20B 107.0(4) . . ?
C19B C13B C12B 108.6(4) . . ?
C19B C13B C20B 109.6(4) . . ?
O4B C14B C13B 113.5(4) . . ?
O4B C14B C15B 124.1(4) . . ?
C15B C14B C13B 122.4(4) . . ?
C14B C15B H15B 117.7 . . ?
C16B C15B C14B 124.6(4) . . ?
C16B C15B H15B 117.7 . . ?
O5B C16B C15B 123.8(4) . . ?
O5B C16B C17B 113.7(4) . . ?
C15B C16B C17B 122.5(4) . . ?
C16B C17B C18B 108.3(4) . . ?
C21B C17B C16B 112.7(4) . . ?
C21B C17B C18B 108.9(4) . . ?
C22B C17B C16B 106.8(4) . . ?
C22B C17B C18B 110.4(5) . . ?
C22B C17B C21B 109.7(4) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C13B C19B H19D 109.5 . . ?
C13B C19B H19E 109.5 . . ?
C13B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C13B C20B H20D 109.5 . . ?
C13B C20B H20E 109.5 . . ?
C13B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C17B C21B H21D 109.5 . . ?
C17B C21B H21E 109.5 . . ?
C17B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C17B C22B H22D 109.5 . . ?
C17B C22B H22E 109.5 . . ?
C17B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
F1BB C23B S003 98.4(11) . . ?
F2BB C23B S003 113.7(16) . . ?
F2BB C23B F1BB 105(2) . . ?
F3BB C23B S003 119.3(11) . . ?
F3BB C23B F1BB 113.6(13) . . ?
F3BB C23B F2BB 106(2) . . ?
F1BA C23B S003 119.0(6) . . ?
F1BA C23B F2BA 112.0(15) . . ?
F1BA C23B F3BA 103.3(10) . . ?
F2BA C23B S003 107.1(12) . . ?
F2BA C23B F3BA 110.1(17) . . ?
F3BA C23B S003 105.0(8) . . ?

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
Mo1A O2A C3A C2A 174.7(3) . . . . ?
Mo1A O2A C3A C4A -7.1(7) . . . . ?
Mo1A O3A C5A C4A 11.7(6) . . . . ?
Mo1A O3A C5A C6A -166.5(3) . . . . ?
Mo1A O4A C14A C13A -179.6(3) . . . . ?
Mo1A O4A C14A C15A 2.8(6) . . . . ?
Mo1A O5A C16A C15A -11.0(7) . . . . ?
Mo1A O5A C16A C17A 172.4(3) . . . . ?
O2A C3A C4A C5A -4.6(8) . . . . ?
O3A C5A C6A C7A -160.5(4) . . . . ?
O3A C5A C6A C10A 78.9(5) . . . . ?
O3A C5A C6A C11A -38.3(5) . . . . ?
O4A C14A C15A C16A 5.6(7) . . . . ?
O5A C16A C17A C18A -149.9(5) . . . . ?
O5A C16A C17A C21A 90.2(5) . . . . ?
O5A C16A C17A C22A -27.6(6) . . . . ?
O6A S004 C23A F1AB -76.3(10) . . . . ?
O6A S004 C23A F2AB 170(2) . . . . ?
O6A S004 C23A F3AB 29(2) . . . . ?
O6A S004 C23A F1AA -49.1(11) . . . . ?
O6A S004 C23A F2AA -172.7(13) . . . . ?
O6A S004 C23A F3AA 67.0(7) . . . . ?
C1A C2A C3A O2A -166.2(6) . . . . ?
C1A C2A C3A C4A 15.5(8) . . . . ?
C2A C3A C4A C5A 173.5(5) . . . . ?
C3A C4A C5A O3A 2.3(7) . . . . ?
C3A C4A C5A C6A -179.6(4) . . . . ?
C4A C5A C6A C7A 21.2(6) . . . . ?
C4A C5A C6A C10A -99.4(5) . . . . ?
C4A C5A C6A C11A 143.4(4) . . . . ?
C8A C2A C3A O2A -45.1(6) . . . . ?
C8A C2A C3A C4A 136.6(5) . . . . ?
C9A C2A C3A O2A 72.4(5) . . . . ?
C9A C2A C3A C4A -105.9(6) . . . . ?
C12A C13A C14A O4A 172.7(4) . . . . ?
C12A C13A C14A C15A -9.7(6) . . . . ?
C13A C14A C15A C16A -171.7(4) . . . . ?
C14A C15A C16A O5A -1.5(7) . . . . ?
C14A C15A C16A C17A 174.8(4) . . . . ?
C15A C16A C17A C18A 33.5(7) . . . . ?
C15A C16A C17A C21A -86.5(6) . . . . ?
C15A C16A C17A C22A 155.7(5) . . . . ?
C19A C13A C14A O4A -66.5(5) . . . . ?
C19A C13A C14A C15A 111.1(5) . . . . ?
C20A C13A C14A O4A 52.4(5) . . . . ?
C20A C13A C14A C15A -129.9(4) . . . . ?
C23A S004 O6A Mo1A 173.5(5) . . . . ?
O7AB S004 O6A Mo1A -92.7(11) . . . . ?
O7AB S004 C23A F1AB 179.6(11) . . . . ?
O7AB S004 C23A F2AB 66(2) . . . . ?
O7AB S004 C23A F3AB -75.3(19) . . . . ?
O8AB S004 O6A Mo1A 39.5(12) . . . . ?
O8AB S004 C23A F1AB 62.7(12) . . . . ?
O8AB S004 C23A F2AB -51(2) . . . . ?
O8AB S004 C23A F3AB 167.9(19) . . . . ?
Mo1B O2B C3B C2B -173.8(3) . . . . ?
Mo1B O2B C3B C4B 5.2(7) . . . . ?
Mo1B O3B C5B C4B 2.1(7) . . . . ?
Mo1B O3B C5B C6B -175.8(3) . . . . ?
Mo1B O4B C14B C13B 176.2(3) . . . . ?
Mo1B O4B C14B C15B -4.8(6) . . . . ?
Mo1B O5B C16B C15B 6.2(7) . . . . ?
Mo1B O5B C16B C17B -176.3(3) . . . . ?
O2B C3B C4B C5B -0.9(7) . . . . ?
O3B C5B C6B C7B -177.4(4) . . . . ?
O3B C5B C6B C10B -54.8(5) . . . . ?
O3B C5B C6B C11B 62.5(5) . . . . ?
O4B C14B C15B C16B -4.4(7) . . . . ?
O5B C16B C17B C18B 49.9(6) . . . . ?
O5B C16B C17B C21B 170.4(4) . . . . ?
O5B C16B C17B C22B -69.1(5) . . . . ?
O6B S003 C23B F1BB -75.8(8) . . . . ?
O6B S003 C23B F2BB 174(2) . . . . ?
O6B S003 C23B F3BB 47.4(16) . . . . ?
O6B S003 C23B F1BA -47.7(11) . . . . ?
O6B S003 C23B F2BA -175.9(15) . . . . ?
O6B S003 C23B F3BA 67.1(10) . . . . ?
C1B C2B C3B O2B 66.5(7) . . . . ?
C1B C2B C3B C4B -112.5(7) . . . . ?
C2B C3B C4B C5B 178.0(4) . . . . ?
C3B C4B C5B O3B -2.9(7) . . . . ?
C3B C4B C5B C6B 174.8(4) . . . . ?
C4B C5B C6B C7B 4.7(6) . . . . ?
C4B C5B C6B C10B 127.3(5) . . . . ?
C4B C5B C6B C11B -115.4(5) . . . . ?
C8B C2B C3B O2B -50.9(5) . . . . ?
C8B C2B C3B C4B 130.0(5) . . . . ?
C9B C2B C3B O2B -171.0(4) . . . . ?
C9B C2B C3B C4B 10.0(7) . . . . ?
C12B C13B C14B O4B -56.0(5) . . . . ?
C12B C13B C14B C15B 125.1(4) . . . . ?
C13B C14B C15B C16B 174.4(4) . . . . ?
C14B C15B C16B O5B 3.8(7) . . . . ?
C14B C15B C16B C17B -173.5(4) . . . . ?
C15B C16B C17B C18B -132.6(5) . . . . ?
C15B C16B C17B C21B -12.0(6) . . . . ?
C15B C16B C17B C22B 108.4(5) . . . . ?
C19B C13B C14B O4B -176.7(4) . . . . ?
C19B C13B C14B C15B 4.4(6) . . . . ?
C20B C13B C14B O4B 61.8(5) . . . . ?
C20B C13B C14B C15B -117.1(5) . . . . ?
C23B S003 O6B Mo1B 173.1(5) . . . . ?
O7BB S003 O6B Mo1B -85.4(8) . . . . ?
O7BB S003 C23B F1BB 178.1(9) . . . . ?
O7BB S003 C23B F2BB 68(2) . . . . ?
O7BB S003 C23B F3BB -58.7(15) . . . . ?
O8BB S003 O6B Mo1B 42.5(11) . . . . ?
O8BB S003 C23B F1BB 52.0(10) . . . . ?
O8BB S003 C23B F2BB -58(2) . . . . ?
O8BB S003 C23B F3BB 175.2(16) . . . . ?
O7AA S004 O6A Mo1A -66.8(7) . . . . ?
O7AA S004 C23A F1AA -173.9(10) . . . . ?
O7AA S004 C23A F2AA 62.4(14) . . . . ?
O7AA S004 C23A F3AA -57.8(7) . . . . ?
O7BA S003 O6B Mo1B -69.7(10) . . . . ?
O7BA S003 C23B F1BA -175.4(10) . . . . ?
O7BA S003 C23B F2BA 56.4(16) . . . . ?
O7BA S003 C23B F3BA -60.6(11) . . . . ?
O8AA S004 O6A Mo1A 68.6(7) . . . . ?
O8AA S004 C23A F1AA 62.8(10) . . . . ?
O8AA S004 C23A F2AA -60.8(14) . . . . ?
O8AA S004 C23A F3AA 179.0(7) . . . . ?
O8BA S003 O6B Mo1B 72.9(9) . . . . ?
O8BA S003 C23B F1BA 64.5(10) . . . . ?
O8BA S003 C23B F2BA -63.7(15) . . . . ?
O8BA S003 C23B F3BA 179.3(11) . . . . ?

_olex2_date_sample_data_collection 2022-05-30
_olex2_date_sample_submission    2022-05-30
_olex2_submission_original_sample_id FMA_681
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.536(9)
2 0.464(9)

