# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_str1507
_database_code_depnum_ccdc_archive 'CCDC 1455624'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_audit_creation_date             2016-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H60 Cl3 Mo3 N3 P3 S4, B1 F4'
_chemical_formula_sum            'C51 H60 B Cl3 F4 Mo3 N3 P3 S4'
_chemical_formula_weight         1417.15
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H60 F6 N3 P4 Cl3 S4 Mo3'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   19.0728(2)
_cell_length_b                   19.0728(2)
_cell_length_c                   19.0728(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6938.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6850
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.3790
_cell_measurement_theta_min      3.8290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.1421
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.0933
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14383
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -97.00  -34.00   1.0000  116.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6603  -57.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00  -32.00   1.0000  116.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9103  -51.0000   48.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0024847000
_diffrn_orient_matrix_UB_12      0.0152801000
_diffrn_orient_matrix_UB_13      0.0337726000
_diffrn_orient_matrix_UB_21      0.0124442000
_diffrn_orient_matrix_UB_22      -0.0316281000
_diffrn_orient_matrix_UB_23      0.0152121000
_diffrn_orient_matrix_UB_31      0.0349723000
_diffrn_orient_matrix_UB_32      0.0122630000
_diffrn_orient_matrix_UB_33      -0.0029715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                3632
_reflns_number_total             3964
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 1526 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.07(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.158
_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)+(0.0977P)²+5.9961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1535
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C14(H14), C9(H9), C15(H15), C17(H17), C11(H11), C16(H16),
 C10(H10), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.45960(4) 0.10129(4) 0.01651(4) 0.0327(3) Uani 1 1 d . . . . .
P1 P 0.40830(12) 0.21962(13) 0.05121(13) 0.0363(5) Uani 1 1 d . . . . .
C6 C 0.4632(5) 0.2971(5) 0.0651(5) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.3591(6) 0.2852(6) -0.0686(6) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.4063 0.2913 -0.0791 0.059 Uiso 1 1 calc R . . . .
C7 C 0.4405(7) 0.3492(6) 0.1103(7) 0.065(3) Uani 1 1 d . . . . .
H7 H 0.4002 0.3430 0.1370 0.079 Uiso 1 1 calc R . . . .
C12 C 0.3403(5) 0.2530(5) -0.0065(5) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.3098(6) 0.3082(7) -0.1145(6) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.3238 0.3314 -0.1551 0.073 Uiso 1 1 calc R . . . .
C9 C 0.5393(7) 0.4208(6) 0.0790(7) 0.063(3) Uani 1 1 d . . . . .
H9 H 0.5663 0.4610 0.0849 0.075 Uiso 1 1 calc R . . . .
C15 C 0.2381(6) 0.2976(6) -0.1020(7) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.2045 0.3123 -0.1342 0.069 Uiso 1 1 calc R . . . .
C17 C 0.2685(6) 0.2421(5) 0.0074(6) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.2536 0.2199 0.0481 0.060 Uiso 1 1 calc R . . . .
C11 C 0.5239(5) 0.3071(5) 0.0256(5) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.5392 0.2721 -0.0048 0.053 Uiso 1 1 calc R . . . .
C16 C 0.2199(6) 0.2665(6) -0.0436(8) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.1724 0.2599 -0.0349 0.073 Uiso 1 1 calc R . . . .
C10 C 0.5613(5) 0.3688(6) 0.0315(7) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.6010 0.3760 0.0041 0.066 Uiso 1 1 calc R . . . .
C8 C 0.4805(8) 0.4135(7) 0.1154(8) 0.076(4) Uani 1 1 d . . . . .
H8 H 0.4650 0.4496 0.1443 0.092 Uiso 1 1 calc R . . . .
S1 S 0.51123(12) -0.01123(12) 0.01123(12) 0.0389(8) Uani 1 3 d S T P . .
S2 S 0.34355(12) 0.08531(12) -0.01136(12) 0.0348(5) Uani 1 1 d . . . . .
Cl1 Cl 0.56649(12) 0.13997(13) 0.07753(13) 0.0437(6) Uani 1 1 d . . . . .
N1 N 0.4271(4) 0.0821(4) 0.1312(4) 0.0429(19) Uani 1 1 d . . . . .
H1 H 0.3797 0.0626 0.1278 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4640(6) 0.0342(6) 0.1795(5) 0.051(3) Uani 1 1 d . . . . .
H5A H 0.5144 0.0413 0.1771 0.061 Uiso 1 1 calc R . . . .
H5B H 0.4537 -0.0143 0.1684 0.061 Uiso 1 1 calc R . . . .
C4 C 0.4350(7) 0.0543(7) 0.2546(6) 0.067(3) Uani 1 1 d . . . . .
H4A H 0.4042 0.0177 0.2720 0.080 Uiso 1 1 calc R . . . .
H4B H 0.4733 0.0602 0.2874 0.080 Uiso 1 1 calc R . . . .
F1 F 0.2047(4) 0.2047(4) 0.2047(4) 0.073(3) Uani 1 3 d S T P . .
F2 F 0.1286(5) 0.2085(4) 0.1160(4) 0.082(2) Uani 1 1 d . . . . .
C1 C 0.3686(5) 0.1986(6) 0.1367(5) 0.046(2) Uani 1 1 d . . . . .
H1A H 0.3631 0.2408 0.1646 0.056 Uiso 1 1 calc R . . . .
H1B H 0.3229 0.1773 0.1303 0.056 Uiso 1 1 calc R . . . .
C2 C 0.4179(5) 0.1481(5) 0.1723(5) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.4638 0.1708 0.1766 0.053 Uiso 1 1 calc R . . . .
C3 C 0.3957(7) 0.1212(6) 0.2463(5) 0.057(3) Uani 1 1 d . . . . .
H3A H 0.4087 0.1545 0.2825 0.069 Uiso 1 1 calc R . . . .
H3B H 0.3455 0.1132 0.2485 0.069 Uiso 1 1 calc R . . . .
B1 B 0.1612(5) 0.1612(5) 0.1612(5) 0.025(3) Uani 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 2.7522(13) 5 ?
Mo1 Mo1 2.7522(13) 4_554 ?
Mo1 P1 2.547(2) . ?
Mo1 S1 2.363(3) . ?
Mo1 S2 2.277(2) 5 ?
Mo1 S2 2.297(2) . ?
Mo1 Cl1 2.461(2) . ?
Mo1 N1 2.302(8) . ?
P1 C6 1.831(9) . ?
P1 C12 1.817(10) . ?
P1 C1 1.842(10) . ?
C6 C7 1.385(15) . ?
C6 C11 1.394(14) . ?
C13 C12 1.382(14) . ?
C13 C14 1.357(16) . ?
C7 C8 1.446(17) . ?
C12 C17 1.409(14) . ?
C14 C15 1.403(17) . ?
C9 C10 1.407(17) . ?
C9 C8 1.327(18) . ?
C15 C16 1.309(18) . ?
C17 C16 1.421(17) . ?
C11 C10 1.381(14) . ?
S1 Mo1 2.363(3) 4_554 ?
S1 Mo1 2.363(3) 5 ?
S2 Mo1 2.277(2) 4_554 ?
N1 C5 1.477(12) . ?
N1 C2 1.494(13) . ?
C5 C4 1.583(15) . ?
C4 C3 1.489(19) . ?
F1 B1 1.44(2) . ?
F2 B1 1.393(8) . ?
C1 C2 1.507(14) . ?
C2 C3 1.561(14) . ?
B1 F2 1.393(8) 3 ?
B1 F2 1.393(8) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo1 Mo1 Mo1 60.0 4_554 5 ?
P1 Mo1 Mo1 137.51(6) . 5 ?
P1 Mo1 Mo1 131.58(6) . 4_554 ?
S1 Mo1 Mo1 54.39(5) . 5 ?
S1 Mo1 Mo1 54.39(5) . 4_554 ?
S1 Mo1 P1 167.32(9) . . ?
S1 Mo1 Cl1 86.97(8) . . ?
S2 Mo1 Mo1 98.25(6) 5 4_554 ?
S2 Mo1 Mo1 52.68(6) . 4_554 ?
S2 Mo1 Mo1 97.77(6) . 5 ?
S2 Mo1 Mo1 53.33(6) 5 5 ?
S2 Mo1 P1 84.59(8) 5 . ?
S2 Mo1 P1 78.91(8) . . ?
S2 Mo1 S1 106.37(7) 5 . ?
S2 Mo1 S1 105.73(8) . . ?
S2 Mo1 S2 95.65(12) 5 . ?
S2 Mo1 Cl1 161.39(9) . . ?
S2 Mo1 Cl1 93.63(9) 5 . ?
S2 Mo1 N1 86.5(2) . . ?
S2 Mo1 N1 161.6(2) 5 . ?
Cl1 Mo1 Mo1 100.71(7) . 5 ?
Cl1 Mo1 Mo1 141.34(6) . 4_554 ?
Cl1 Mo1 P1 85.97(8) . . ?
N1 Mo1 Mo1 97.5(2) . 4_554 ?
N1 Mo1 Mo1 144.5(2) . 5 ?
N1 Mo1 P1 77.9(2) . . ?
N1 Mo1 S1 90.5(2) . . ?
N1 Mo1 Cl1 79.7(2) . . ?
C6 P1 Mo1 122.2(3) . . ?
C6 P1 C1 106.4(5) . . ?
C12 P1 Mo1 115.3(3) . . ?
C12 P1 C6 102.3(4) . . ?
C12 P1 C1 108.6(5) . . ?
C1 P1 Mo1 101.2(4) . . ?
C7 C6 P1 119.4(8) . . ?
C7 C6 C11 119.9(9) . . ?
C11 C6 P1 120.4(7) . . ?
C14 C13 C12 121.1(11) . . ?
C6 C7 C8 119.0(11) . . ?
C13 C12 P1 119.3(8) . . ?
C13 C12 C17 118.6(9) . . ?
C17 C12 P1 121.8(8) . . ?
C13 C14 C15 121.2(11) . . ?
C8 C9 C10 121.0(11) . . ?
C16 C15 C14 117.9(11) . . ?
C12 C17 C16 117.2(11) . . ?
C10 C11 C6 120.1(10) . . ?
C15 C16 C17 123.9(11) . . ?
C11 C10 C9 119.9(10) . . ?
C9 C8 C7 120.0(12) . . ?
Mo1 S1 Mo1 71.22(11) 4_554 5 ?
Mo1 S1 Mo1 71.22(11) 4_554 . ?
Mo1 S1 Mo1 71.22(11) 5 . ?
Mo1 S2 Mo1 73.99(8) 4_554 . ?
C5 N1 Mo1 124.2(7) . . ?
C5 N1 C2 104.5(7) . . ?
C2 N1 Mo1 113.4(6) . . ?
N1 C5 C4 104.4(9) . . ?
C3 C4 C5 106.7(9) . . ?
C2 C1 P1 106.3(7) . . ?
N1 C2 C1 112.0(8) . . ?
N1 C2 C3 103.3(8) . . ?
C1 C2 C3 116.6(9) . . ?
C4 C3 C2 103.9(9) . . ?
F2 B1 F1 103.9(7) . . ?
F2 B1 F1 103.9(7) 3 . ?
F2 B1 F1 103.9(7) 2 . ?
F2 B1 F2 114.4(6) 3 2 ?
F2 B1 F2 114.4(6) . 2 ?
F2 B1 F2 114.4(6) . 3 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 19 19 0.0368 -1.0067 18.9771 18.9635 0.9329 -0.3243 0.1412
20 16 7 0.0586 19.9641 15.9796 6.9730 0.4301 -0.1509 0.8734
-21 7 16 0.0457 -20.9725 6.9928 15.9826 0.6987 -0.2390 -0.6952
23 12 -7 0.0679 22.9654 11.9774 -7.0055 -0.1106 -0.1996 0.9709
-2 -18 20 0.0487 -2.0059 -17.9498 19.9788 0.4054 0.8467 -0.3496
18 -20 0 0.0394 17.9702 -19.9558 0.0004 -0.3496 0.8548 0.3837
-17 -21 2 0.0423 -16.9732 -20.9620 2.0142 -0.2101 0.4824 -0.8566
-17 21 0 0.0671 -16.9718 20.9541 -0.0014 0.3623 -0.8740 -0.3366
5 26 -2 0.0617 4.9930 25.9488 -2.0108 0.3162 -0.7892 0.4988
1 -17 -21 0.0580 1.0076 -16.9826 -20.9614 -0.9699 0.2308 -0.1107
19 -7 -18 0.0650 18.9767 -6.9949 -17.9787 -0.7612 0.1839 0.6313
-19 -16 -10 0.0612 -18.9644 -15.9816 -9.9690 -0.5338 0.1178 -0.8296
1 18 -20 0.0435 1.0075 17.9495 -19.9784 -0.4030 -0.8591 0.3147
-19 9 -17 0.0594 -18.9610 8.9640 -16.9695 -0.3890 -0.7776 -0.5028
-15 -5 22 0.0399 -14.9852 -4.9774 21.9761 0.7034 0.3052 -0.6504
14 6 22 0.0438 13.9672 6.0091 21.9577 0.7987 0.3178 0.4969

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_date_sample_data_collection 2013-05-16
_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_exp_2437
_database_code_depnum_ccdc_archive 'CCDC 1455733'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_audit_creation_date             2016-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H60 Cl3 Mo3 N3 P3 S4, 3(C7 H8), B1 F4'
_chemical_formula_sum            'C72 H84 B Cl3 F4 Mo3 N3 P3 S4'
_chemical_formula_weight         1693.55
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H60 B F4 N2 P3 S4 Mo3'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   19.5506(3)
_cell_length_b                   19.5506(3)
_cell_length_c                   19.5506(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7472.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11928
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      28.6730
_cell_measurement_theta_min      3.7580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.2206
_exptl_crystal_size_mid          0.1854
_exptl_crystal_size_min          0.1613
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.325
_diffrn_reflns_theta_min         2.947
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   44.00  107.20   0.8000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6814  178.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   24.40   0.8000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6814   38.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -63.00    3.40   0.8000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6814  -57.0000   30.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0167313000
_diffrn_orient_matrix_UB_12      -0.0038858000
_diffrn_orient_matrix_UB_13      -0.0319648000
_diffrn_orient_matrix_UB_21      -0.0227694000
_diffrn_orient_matrix_UB_22      -0.0268418000
_diffrn_orient_matrix_UB_23      -0.0086640000
_diffrn_orient_matrix_UB_31      -0.0227391000
_diffrn_orient_matrix_UB_32      0.0241002000
_diffrn_orient_matrix_UB_33      -0.0148365000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                5337
_reflns_number_total             6384
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 2230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.164
_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)+(0.0391P)²+17.1998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B), C15(H15A,H15B), C2AA(H2AA,H2AB)
2.c Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C1AA(H1AA), C5(H5), C5AA(H5AA), C9(H9), C12(H12), C16(H16),
 C17(H17), C3AA(H3AA), C4AA(H4AA), C4(H4), C6AA(H6AA), C6(H6), C8(H8), C10(H10)
2.d Idealised Me refined as rotating group:
 C7AA(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.96799(3) -0.90958(3) -0.02471(3) 0.02159(13) Uani 1 1 d . . . . .
S2 S -1.01862(8) -1.01862(8) -0.01862(8) 0.0246(5) Uani 1 3 d S T P . .
Cl3 Cl -1.07582(8) -0.86926(9) -0.07818(9) 0.0310(4) Uani 1 1 d . . . . .
P4 P -0.92253(9) -0.79577(9) -0.06949(9) 0.0258(4) Uani 1 1 d . . . . .
S1 S -0.99698(9) -0.85506(8) 0.07508(8) 0.0256(3) Uani 1 1 d . . . . .
N1 N -0.9399(3) -0.9370(3) -0.1352(3) 0.0275(12) Uani 1 1 d . . . . .
H1 H -0.9113 -0.9777 -0.1294 0.033 Uiso 1 1 calc R . . . .
C1 C -0.9673(4) -0.7139(3) -0.0673(4) 0.0299(14) Uani 1 1 d . . . . .
C2 C -0.8991(4) -0.9095(4) -0.2496(4) 0.0401(18) Uani 1 1 d . . . . .
H2A H -0.9168 -0.8718 -0.2766 0.048 Uiso 1 1 calc R . . . .
H2B H -0.8550 -0.9229 -0.2678 0.048 Uiso 1 1 calc R . . . .
C0AA C -1.0309(5) -0.5875(4) -0.0687(4) 0.0462(19) Uani 1 1 d . . . . .
H0AA H -1.0527 -0.5452 -0.0694 0.055 Uiso 1 1 calc R . . . .
C1AA C -1.0573(5) -0.6395(4) -0.0310(5) 0.051(2) Uani 1 1 d . . . . .
H1AA H -1.0970 -0.6325 -0.0058 0.061 Uiso 1 1 calc R . . . .
C5 C -0.8350(4) -0.7474(4) 0.0298(5) 0.045(2) Uani 1 1 d . . . . .
H5 H -0.8748 -0.7391 0.0546 0.054 Uiso 1 1 calc R . . . .
C7 C -0.8387(4) -0.7725(4) -0.0371(4) 0.0350(16) Uani 1 1 d . . . . .
C5AA C -0.9402(4) -0.6596(4) -0.1056(4) 0.0406(18) Uani 1 1 d . . . . .
H5AA H -0.9005 -0.6660 -0.1309 0.049 Uiso 1 1 calc R . . . .
C9 C -0.9724(5) -0.5970(4) -0.1057(4) 0.0470(19) Uani 1 1 d . . . . .
H9 H -0.9542 -0.5611 -0.1310 0.056 Uiso 1 1 calc R . . . .
C11 C -0.8926(4) -0.8883(4) -0.1728(3) 0.0284(14) Uani 1 1 d . . . . .
H11 H -0.8454 -0.8948 -0.1572 0.034 Uiso 1 1 calc R . . . .
C12 C -1.0254(4) -0.7033(4) -0.0296(4) 0.0404(17) Uani 1 1 d . . . . .
H12 H -1.0435 -0.7385 -0.0033 0.048 Uiso 1 1 calc R . . . .
C13 C -0.9486(5) -0.9693(5) -0.2506(4) 0.049(2) Uani 1 1 d . . . . .
H13A H -0.9242 -1.0125 -0.2496 0.058 Uiso 1 1 calc R . . . .
H13B H -0.9772 -0.9680 -0.2911 0.058 Uiso 1 1 calc R . . . .
C15 C -0.9146(4) -0.8145(4) -0.1614(4) 0.0330(16) Uani 1 1 d . . . . .
H15A H -0.9581 -0.8066 -0.1837 0.040 Uiso 1 1 calc R . . . .
H15B H -0.8811 -0.7840 -0.1816 0.040 Uiso 1 1 calc R . . . .
C16 C -0.7792(4) -0.7864(4) -0.0731(5) 0.0398(18) Uani 1 1 d . . . . .
H16 H -0.7814 -0.8040 -0.1172 0.048 Uiso 1 1 calc R . . . .
C17 C -0.7162(5) -0.7738(5) -0.0428(6) 0.055(3) Uani 1 1 d . . . . .
H17 H -0.6760 -0.7830 -0.0664 0.066 Uiso 1 1 calc R . . . .
C3AA C -0.7712(5) -0.7349(5) 0.0587(6) 0.059(3) Uani 1 1 d . . . . .
H3AA H -0.7681 -0.7177 0.1029 0.071 Uiso 1 1 calc R . . . .
C4AA C -0.7138(5) -0.7477(5) 0.0225(7) 0.064(3) Uani 1 1 d . . . . .
H4AA H -0.6714 -0.7386 0.0422 0.077 Uiso 1 1 calc R . . . .
C2AA C -0.9912(4) -0.9600(5) -0.1861(4) 0.0421(19) Uani 1 1 d . . . . .
H2AA H -1.0265 -0.9258 -0.1928 0.051 Uiso 1 1 calc R . . . .
H2AB H -1.0124 -1.0027 -0.1723 0.051 Uiso 1 1 calc R . . . .
C3 C -1.0153(7) -0.7023(7) -0.2941(7) 0.078(3) Uiso 1 1 d . . . . .
C4 C -1.0126(8) -0.7687(8) -0.3270(8) 0.094(4) Uiso 1 1 d . . . . .
H4 H -0.9825 -0.7790 -0.3624 0.113 Uiso 1 1 calc R . . . .
C6AA C -1.0600(7) -0.6905(8) -0.2434(7) 0.086(4) Uiso 1 1 d . . . . .
H6AA H -1.0603 -0.6477 -0.2228 0.103 Uiso 1 1 calc R . . . .
C6 C -1.0989(9) -0.8043(9) -0.2523(8) 0.102(5) Uiso 1 1 d . . . . .
H6 H -1.1251 -0.8407 -0.2366 0.122 Uiso 1 1 calc R . . . .
C8 C -1.0585(8) -0.8147(8) -0.3012(8) 0.095(4) Uiso 1 1 d . . . . .
H8 H -1.0600 -0.8576 -0.3217 0.114 Uiso 1 1 calc R . . . .
C10 C -1.1066(9) -0.7404(9) -0.2200(9) 0.107(5) Uiso 1 1 d . . . . .
H10 H -1.1393 -0.7319 -0.1865 0.129 Uiso 1 1 calc R . . . .
C7AA C -0.9688(10) -0.6541(10) -0.3188(9) 0.125(6) Uiso 1 1 d . . . . .
H7AA H -0.9926 -0.6208 -0.3459 0.188 Uiso 1 1 calc GR . . . .
H7AB H -0.9350 -0.6766 -0.3465 0.188 Uiso 1 1 calc GR . . . .
H7AC H -0.9468 -0.6317 -0.2811 0.188 Uiso 1 1 calc GR . . . .
F1 F -0.8125(3) -0.7705(3) -0.3094(3) 0.0745(19) Uani 1 1 d . . . . .
F2 F -0.7297(4) -0.7703(4) -0.2297(4) 0.086(4) Uani 1 3 d S T P . .
B3 B -0.7707(6) -0.7293(6) -0.2707(6) 0.044(4) Uani 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 2.7569(9) 2_456 ?
Mo1 Mo1 2.7569(9) 3_546 ?
Mo1 S2 2.354(2) . ?
Mo1 Cl3 2.4817(17) . ?
Mo1 P4 2.5509(18) . ?
Mo1 S1 2.2941(17) . ?
Mo1 S1 2.2931(17) 3_546 ?
Mo1 N1 2.292(5) . ?
S2 Mo1 2.354(2) 3_546 ?
S2 Mo1 2.354(2) 2_456 ?
P4 C1 1.824(7) . ?
P4 C7 1.815(8) . ?
P4 C15 1.840(8) . ?
S1 Mo1 2.2930(17) 2_456 ?
N1 C11 1.517(9) . ?
N1 C2AA 1.483(9) . ?
C1 C5AA 1.403(10) . ?
C1 C12 1.369(11) . ?
C2 C11 1.562(10) . ?
C2 C13 1.519(13) . ?
C0AA C1AA 1.359(12) . ?
C0AA C9 1.366(12) . ?
C1AA C12 1.395(11) . ?
C5 C7 1.398(12) . ?
C5 C3AA 1.392(12) . ?
C7 C16 1.386(11) . ?
C5AA C9 1.376(11) . ?
C11 C15 1.522(10) . ?
C13 C2AA 1.522(11) . ?
C16 C17 1.389(12) . ?
C17 C4AA 1.375(16) . ?
C3AA C4AA 1.350(16) . ?
C3 C4 1.450(18) . ?
C3 C6AA 1.342(18) . ?
C3 C7AA 1.39(2) . ?
C4 C8 1.37(2) . ?
C6AA C10 1.41(2) . ?
C6 C8 1.26(2) . ?
C6 C10 1.41(2) . ?
F1 B3 1.374(8) . ?
F2 B3 1.39(2) . ?
B3 F1 1.374(8) 5_434 ?
B3 F1 1.374(8) 4_345 ?

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
Mo1 Mo1 Mo1 60.0 2_456 3_546 ?
S2 Mo1 Mo1 54.15(4) . 3_546 ?
S2 Mo1 Mo1 54.15(4) . 2_456 ?
S2 Mo1 Cl3 87.23(6) . . ?
S2 Mo1 P4 162.55(6) . . ?
Cl3 Mo1 Mo1 141.32(4) . 3_546 ?
Cl3 Mo1 Mo1 97.69(5) . 2_456 ?
Cl3 Mo1 P4 82.78(6) . . ?
P4 Mo1 Mo1 134.90(5) . 3_546 ?
P4 Mo1 Mo1 141.41(5) . 2_456 ?
S1 Mo1 Mo1 53.08(4) 3_546 3_546 ?
S1 Mo1 Mo1 98.03(4) . 3_546 ?
S1 Mo1 Mo1 53.04(5) . 2_456 ?
S1 Mo1 Mo1 98.05(4) 3_546 2_456 ?
S1 Mo1 S2 105.90(6) . . ?
S1 Mo1 S2 105.93(5) 3_546 . ?
S1 Mo1 Cl3 163.55(6) 3_546 . ?
S1 Mo1 Cl3 90.04(6) . . ?
S1 Mo1 P4 81.94(6) 3_546 . ?
S1 Mo1 P4 88.44(6) . . ?
S1 Mo1 S1 95.61(9) 3_546 . ?
N1 Mo1 Mo1 140.25(15) . 2_456 ?
N1 Mo1 Mo1 95.10(15) . 3_546 ?
N1 Mo1 S2 86.36(15) . . ?
N1 Mo1 Cl3 83.15(15) . . ?
N1 Mo1 P4 78.30(15) . . ?
N1 Mo1 S1 165.73(15) . . ?
N1 Mo1 S1 87.79(15) . 3_546 ?
Mo1 S2 Mo1 71.70(7) . 2_456 ?
Mo1 S2 Mo1 71.70(7) 3_546 2_456 ?
Mo1 S2 Mo1 71.70(7) . 3_546 ?
C1 P4 Mo1 126.1(2) . . ?
C1 P4 C15 103.8(3) . . ?
C7 P4 Mo1 114.4(2) . . ?
C7 P4 C1 101.8(3) . . ?
C7 P4 C15 108.3(4) . . ?
C15 P4 Mo1 101.0(2) . . ?
Mo1 S1 Mo1 73.89(5) 2_456 . ?
C11 N1 Mo1 117.1(4) . . ?
C2AA N1 Mo1 122.8(4) . . ?
C2AA N1 C11 106.1(5) . . ?
C5AA C1 P4 118.0(6) . . ?
C12 C1 P4 122.9(5) . . ?
C12 C1 C5AA 119.0(7) . . ?
C13 C2 C11 105.6(6) . . ?
C1AA C0AA C9 120.2(8) . . ?
C0AA C1AA C12 120.7(8) . . ?
C3AA C5 C7 119.1(9) . . ?
C5 C7 P4 117.4(6) . . ?
C16 C7 P4 122.1(6) . . ?
C16 C7 C5 120.0(8) . . ?
C9 C5AA C1 120.2(8) . . ?
C0AA C9 C5AA 120.2(8) . . ?
N1 C11 C2 104.5(6) . . ?
N1 C11 C15 110.6(5) . . ?
C15 C11 C2 111.6(6) . . ?
C1 C12 C1AA 119.8(8) . . ?
C2 C13 C2AA 104.2(7) . . ?
C11 C15 P4 110.9(5) . . ?
C7 C16 C17 119.6(9) . . ?
C4AA C17 C16 119.5(9) . . ?
C4AA C3AA C5 120.0(10) . . ?
C3AA C4AA C17 121.7(9) . . ?
N1 C2AA C13 102.9(6) . . ?
C6AA C3 C4 120.3(14) . . ?
C6AA C3 C7AA 124.4(15) . . ?
C7AA C3 C4 115.3(14) . . ?
C8 C4 C3 113.7(14) . . ?
C3 C6AA C10 122.9(15) . . ?
C8 C6 C10 123.6(18) . . ?
C6 C8 C4 125.9(18) . . ?
C6 C10 C6AA 113.5(16) . . ?
F1 B3 F1 110.2(8) . 5_434 ?
F1 B3 F1 110.2(8) 5_434 4_345 ?
F1 B3 F1 110.2(8) . 4_345 ?
F1 B3 F2 108.7(8) . . ?
F1 B3 F2 108.7(8) 4_345 . ?
F1 B3 F2 108.7(8) 5_434 . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-18 4 20 0.0853 -17.9991 4.0007 19.9999 -0.9560 0.1292 0.2090
-2 13 -24 0.0833 -2.0003 12.9998 -24.0000 0.6832 -0.0955 0.7149
17 -18 11 0.0481 16.9996 -18.0003 11.0000 0.0028 0.0008 -0.9836
17 -3 -21 0.0925 16.9991 -3.0007 -20.9999 0.9673 -0.1246 -0.1473
-14 8 22 0.0810 -13.9992 8.0007 22.0001 -0.9685 -0.0866 0.1847
-6 11 -24 0.0884 -6.0002 10.9998 -24.0001 0.6240 0.0493 0.7576
13 -6 -24 0.0967 12.9992 -6.0007 -24.0001 1.0080 0.0730 -0.0841
-2 15 23 0.0783 -1.9995 15.0006 23.0005 -0.8270 -0.5564 0.0657
-14 7 -23 0.0916 -13.9999 6.9999 -23.0004 0.4738 0.3302 0.8283
7 -20 -17 0.0795 6.9994 -20.0006 -17.0005 0.7382 0.5248 -0.3890
20 17 9 0.0843 19.9997 17.0000 9.0009 -0.0192 -0.9897 -0.1786
-24 -1 -13 0.1056 -23.9995 -0.9999 -13.0007 0.0179 0.6859 0.7145
-19 -18 -9 0.0953 -18.9997 -18.0001 -9.0009 0.0398 0.9938 0.1318
23 9 12 0.0712 22.9996 8.9999 12.0008 -0.0338 -0.8692 -0.4841
15 15 -18 0.0818 14.9994 14.9996 -17.9995 0.7680 -0.5882 0.2875
22 9 -14 0.0765 21.9992 8.9995 -13.9994 0.7806 -0.6212 -0.0756
-24 -6 13 0.0983 -23.9991 -5.9995 12.9995 -0.7937 0.5949 0.2083
-9 -18 -19 0.0865 -9.0002 -18.0004 -19.0008 0.5267 0.8527 0.0527
12 14 20 0.0648 12.0001 14.0003 20.0008 -0.4929 -0.8223 -0.2322
-9 26 2 0.1341 -8.9995 26.0005 2.0004 -0.3156 -0.5103 0.8016

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_date_sample_data_collection 2014-01-15
_olex2_submission_special_instructions 'No special instructions were received'
