# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mo_60325ba
_database_code_depnum_ccdc_archive 'CCDC 1538906'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H22 Cr O4 P2 S'
_chemical_formula_weight         616.49

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.833(5)
_cell_length_b                   21.330(6)
_cell_length_c                   7.869(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2825.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1773
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      22.89

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.629
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17126
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         27.070
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3171
_reflns_number_gt                2111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.7384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3171
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
Cr1 Cr 0.82094(3) 0.7500 0.20280(8) 0.02068(18) Uani 1 2 d S T P . .
P1 P 0.91202(4) 0.67621(3) 0.31713(9) 0.02157(18) Uani 1 1 d . . . . .
S1 S 1.07594(7) 0.7500 0.69214(15) 0.0414(3) Uani 1 2 d S T P . .
O1 O 0.71883(14) 0.64761(12) 0.0601(3) 0.0519(7) Uani 1 1 d . . . . .
O2 O 0.8966(2) 0.7500 -0.1462(4) 0.0529(10) Uani 1 2 d S T P . .
O3 O 0.7123(2) 0.7500 0.5094(4) 0.0531(10) Uani 1 2 d S T P . .
C1 C 0.75779(18) 0.68678(15) 0.1162(4) 0.0305(7) Uani 1 1 d . . . . .
C2 C 0.8726(3) 0.7500 -0.0108(6) 0.0298(10) Uani 1 2 d S T P . .
C3 C 0.7567(3) 0.7500 0.3980(6) 0.0315(10) Uani 1 2 d S T P . .
C4 C 0.97763(16) 0.71674(13) 0.4630(3) 0.0224(6) Uani 1 1 d . . . . .
C5 C 1.02882(17) 0.69230(15) 0.5829(3) 0.0291(7) Uani 1 1 d . . . . .
H5 H 1.0367 0.6488 0.6018 0.035 Uiso 1 1 calc R U . . .
C6 C 0.97803(16) 0.63858(13) 0.1632(3) 0.0244(6) Uani 1 1 d . . . . .
C7 C 0.94479(19) 0.60494(15) 0.0291(4) 0.0328(7) Uani 1 1 d . . . . .
H7 H 0.8887 0.6022 0.0183 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9935(2) 0.57545(16) -0.0885(4) 0.0378(8) Uani 1 1 d . . . . .
H8 H 0.9706 0.5518 -0.1784 0.045 Uiso 1 1 calc R U . . .
C9 C 1.0745(2) 0.58027(15) -0.0754(4) 0.0385(8) Uani 1 1 d . . . . .
H9 H 1.1076 0.5602 -0.1567 0.046 Uiso 1 1 calc R U . . .
C10 C 1.1077(2) 0.61383(17) 0.0541(4) 0.0431(9) Uani 1 1 d . . . . .
H10 H 1.1638 0.6169 0.0627 0.052 Uiso 1 1 calc R U . . .
C11 C 1.06010(18) 0.64337(16) 0.1731(4) 0.0365(8) Uani 1 1 d . . . . .
H11 H 1.0837 0.6670 0.2620 0.044 Uiso 1 1 calc R U . . .
C12 C 0.87646(17) 0.61029(14) 0.4468(4) 0.0268(7) Uani 1 1 d . . . . .
C13 C 0.82889(18) 0.62307(15) 0.5873(4) 0.0341(7) Uani 1 1 d . . . . .
H13 H 0.8174 0.6654 0.6160 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7981(2) 0.57517(17) 0.6857(4) 0.0405(8) Uani 1 1 d . . . . .
H14 H 0.7658 0.5848 0.7812 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8139(2) 0.51403(18) 0.6464(5) 0.0501(10) Uani 1 1 d . . . . .
H15 H 0.7916 0.4812 0.7125 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8620(3) 0.50042(17) 0.5110(5) 0.0595(11) Uani 1 1 d . . . . .
H16 H 0.8740 0.4580 0.4850 0.071 Uiso 1 1 calc R U . . .
C17 C 0.8935(2) 0.54821(15) 0.4113(4) 0.0467(9) Uani 1 1 d . . . . .
H17 H 0.9269 0.5381 0.3180 0.056 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
Cr1 C1 1.847(3) 7_575 ?
Cr1 C1 1.847(3) . ?
Cr1 C3 1.878(5) . ?
Cr1 C2 1.892(5) . ?
Cr1 P1 2.3743(9) . ?
Cr1 P1 2.3743(9) 7_575 ?
P1 C4 1.812(3) . ?
P1 C6 1.829(3) . ?
P1 C12 1.837(3) . ?
S1 C5 1.698(3) . ?
S1 C5 1.698(3) 7_575 ?
O1 C1 1.151(4) . ?
O2 C2 1.140(5) . ?
O3 C3 1.152(5) . ?
C4 C5 1.380(4) . ?
C4 C4 1.419(6) 7_575 ?
C6 C11 1.388(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.387(4) . ?
C8 C9 1.372(5) . ?
C9 C10 1.365(5) . ?
C10 C11 1.384(4) . ?
C12 C17 1.383(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.366(5) . ?
C15 C16 1.369(5) . ?
C16 C17 1.391(5) . ?

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
C1 Cr1 C1 93.77(19) 7_575 . ?
C1 Cr1 C3 88.29(13) 7_575 . ?
C1 Cr1 C3 88.29(13) . . ?
C1 Cr1 C2 86.38(13) 7_575 . ?
C1 Cr1 C2 86.38(13) . . ?
C3 Cr1 C2 172.20(19) . . ?
C1 Cr1 P1 174.40(10) 7_575 . ?
C1 Cr1 P1 91.57(10) . . ?
C3 Cr1 P1 93.55(11) . . ?
C2 Cr1 P1 92.29(10) . . ?
C1 Cr1 P1 91.57(10) 7_575 7_575 ?
C1 Cr1 P1 174.41(10) . 7_575 ?
C3 Cr1 P1 93.55(11) . 7_575 ?
C2 Cr1 P1 92.29(10) . 7_575 ?
P1 Cr1 P1 83.05(4) . 7_575 ?
C4 P1 C6 104.98(13) . . ?
C4 P1 C12 102.24(12) . . ?
C6 P1 C12 103.29(13) . . ?
C4 P1 Cr1 108.49(9) . . ?
C6 P1 Cr1 115.60(9) . . ?
C12 P1 Cr1 120.49(10) . . ?
C5 S1 C5 92.9(2) . 7_575 ?
O1 C1 Cr1 179.0(3) . . ?
O2 C2 Cr1 173.4(4) . . ?
O3 C3 Cr1 174.7(4) . . ?
C5 C4 C4 112.20(18) . 7_575 ?
C5 C4 P1 129.3(2) . . ?
C4 C4 P1 118.49(9) 7_575 . ?
C4 C5 S1 111.4(2) . . ?
C11 C6 C7 118.7(3) . . ?
C11 C6 P1 122.3(2) . . ?
C7 C6 P1 118.9(2) . . ?
C8 C7 C6 120.1(3) . . ?
C9 C8 C7 120.2(3) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C11 120.5(3) . . ?
C10 C11 C6 120.3(3) . . ?
C17 C12 C13 117.8(3) . . ?
C17 C12 P1 123.6(2) . . ?
C13 C12 P1 118.6(2) . . ?
C14 C13 C12 121.0(3) . . ?
C15 C14 C13 120.4(3) . . ?
C14 C15 C16 119.6(3) . . ?
C15 C16 C17 120.6(3) . . ?
C12 C17 C16 120.6(3) . . ?

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
C6 P1 C4 C5 -70.0(3) . . . . ?
C12 P1 C4 C5 37.6(3) . . . . ?
Cr1 P1 C4 C5 165.9(2) . . . . ?
C6 P1 C4 C4 111.81(10) . . . 7_575 ?
C12 P1 C4 C4 -140.64(10) . . . 7_575 ?
Cr1 P1 C4 C4 -12.32(8) . . . 7_575 ?
C4 C4 C5 S1 -0.2(2) 7_575 . . . ?
P1 C4 C5 S1 -178.51(17) . . . . ?
C5 S1 C5 C4 0.3(3) 7_575 . . . ?
C4 P1 C6 C11 0.8(3) . . . . ?
C12 P1 C6 C11 -106.0(3) . . . . ?
Cr1 P1 C6 C11 120.3(2) . . . . ?
C4 P1 C6 C7 -177.9(2) . . . . ?
C12 P1 C6 C7 75.3(3) . . . . ?
Cr1 P1 C6 C7 -58.4(3) . . . . ?
C11 C6 C7 C8 1.9(5) . . . . ?
P1 C6 C7 C8 -179.4(2) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C6 0.8(5) . . . . ?
C7 C6 C11 C10 -1.6(5) . . . . ?
P1 C6 C11 C10 179.7(3) . . . . ?
C4 P1 C12 C17 -114.8(3) . . . . ?
C6 P1 C12 C17 -5.9(3) . . . . ?
Cr1 P1 C12 C17 124.9(3) . . . . ?
C4 P1 C12 C13 66.1(3) . . . . ?
C6 P1 C12 C13 175.0(2) . . . . ?
Cr1 P1 C12 C13 -54.2(3) . . . . ?
C17 C12 C13 C14 -1.5(5) . . . . ?
P1 C12 C13 C14 177.6(2) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 1.6(5) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C13 C12 C17 C16 1.7(5) . . . . ?
P1 C12 C17 C16 -177.4(3) . . . . ?
C15 C16 C17 C12 -0.2(6) . . . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_a60106c
_database_code_depnum_ccdc_archive 'CCDC 1538907'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H22 Cr O4 P2 S'
_chemical_formula_weight         616.49

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'
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'
Cr Cr 0.3209 0.6236 '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'

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

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.801(7)
_cell_length_b                   21.284(9)
_cell_length_c                   7.993(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2858(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    719
_cell_measurement_theta_min      2.424
_cell_measurement_theta_max      25.359

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10156
_diffrn_reflns_av_unetI/netI     0.1130
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3150
_reflns_number_gt                1779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0331P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3150
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_restrained_S_all      0.830
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cr1 Cr 0.17093(3) 0.2500 0.70565(7) 0.02809(17) Uani 1 2 d S T P A .
P1 P 0.08031(4) 0.32350(3) 0.82031(9) 0.02826(18) Uani 1 1 d . . . . .
O1 O 0.27091(11) 0.35429(9) 0.5644(3) 0.0642(7) Uani 1 1 d . . . . .
O2 O 0.28023(17) 0.2500 1.0068(4) 0.0609(9) Uani 1 2 d S T P A .
O3 O 0.09220(18) 0.2500 0.3663(4) 0.0633(9) Uani 1 2 d S T P A .
C1 C 0.01503(13) 0.28220(10) 0.9629(3) 0.0265(6) Uani 0.5 1 d . . P A 1
S1 S -0.04591(7) 0.31138(5) 1.10396(15) 0.0451(3) Uani 0.5 1 d . . P A 1
C3 C -0.0770(2) 0.2500 1.1711(5) 0.0641(14) Uani 0.5 2 d S T P A 1
H3 H -0.1157 0.2500 1.2545 0.077 Uiso 0.5 2 calc R U P A 1
C1' C 0.01503(13) 0.28220(10) 0.9629(3) 0.0265(6) Uani 0.5 1 d . . P A 2
C2' C -0.04591(7) 0.31138(5) 1.10396(15) 0.0451(3) Uani 0.5 1 d . . P A 2
H2' H -0.0575 0.3527 1.1330 0.054 Uiso 0.5 1 calc R U P A 2
C3' C -0.0770(2) 0.2500 1.1711(5) 0.0641(14) Uani 0.5 2 d S T P A 2
H3' H -0.1157 0.2500 1.2545 0.077 Uiso 0.5 2 calc R U P A 2
C4 C 0.01394(14) 0.36216(10) 0.6705(3) 0.0285(6) Uani 1 1 d . . . . .
C5 C 0.04677(16) 0.39530(11) 0.5372(3) 0.0396(7) Uani 1 1 d . . . . .
H5 H 0.1018 0.3978 0.5265 0.047 Uiso 1 1 calc R U . . .
C6 C -0.00130(18) 0.42439(12) 0.4210(3) 0.0456(7) Uani 1 1 d . . . . .
H6 H 0.0214 0.4470 0.3335 0.055 Uiso 1 1 calc R U . . .
C7 C -0.08265(18) 0.42008(12) 0.4340(4) 0.0466(8) Uani 1 1 d . . . . .
H7 H -0.1151 0.4399 0.3560 0.056 Uiso 1 1 calc R U . . .
C8 C -0.11539(17) 0.38669(13) 0.5616(4) 0.0503(8) Uani 1 1 d . . . . .
H8 H -0.1705 0.3836 0.5693 0.060 Uiso 1 1 calc R U . . .
C9 C -0.06848(14) 0.35730(12) 0.6800(4) 0.0434(7) Uani 1 1 d . . . . .
H9 H -0.0919 0.3343 0.7658 0.052 Uiso 1 1 calc R U . . .
C10 C 0.11746(14) 0.38866(11) 0.9504(3) 0.0305(6) Uani 1 1 d . . . . .
C11 C 0.16127(15) 0.37504(12) 1.0905(3) 0.0418(7) Uani 1 1 d . . . . .
H11 H 0.1690 0.3333 1.1205 0.050 Uiso 1 1 calc R U . . .
C12 C 0.19418(16) 0.42194(14) 1.1881(4) 0.0490(8) Uani 1 1 d . . . . .
H12 H 0.2239 0.4116 1.2824 0.059 Uiso 1 1 calc R U . . .
C13 C 0.18293(19) 0.48340(15) 1.1456(4) 0.0625(9) Uani 1 1 d . . . . .
H13 H 0.2056 0.5151 1.2099 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1385(2) 0.49803(14) 1.0093(5) 0.0756(11) Uani 1 1 d . . . . .
H14 H 0.1302 0.5399 0.9813 0.091 Uiso 1 1 calc R U . . .
C15 C 0.1053(2) 0.45118(12) 0.9113(4) 0.0603(9) Uani 1 1 d . . . . .
H15 H 0.0746 0.4619 0.8187 0.072 Uiso 1 1 calc R U . . .
C16 C 0.23320(15) 0.31387(12) 0.6193(3) 0.0378(7) Uani 1 1 d . . . . .
C17 C 0.2360(2) 0.2500 0.8977(5) 0.0374(10) Uani 1 2 d S T P . .
C18 C 0.1175(2) 0.2500 0.4977(5) 0.0348(9) Uani 1 2 d S T P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C16 1.849(3) . ?
Cr1 C16 1.849(3) 7_565 ?
Cr1 C17 1.885(4) . ?
Cr1 C18 1.889(4) . ?
Cr1 P1 2.3675(10) 7_565 ?
Cr1 P1 2.3676(10) . ?
P1 C1 1.810(2) . ?
P1 C4 1.831(2) . ?
P1 C10 1.842(3) . ?
O1 C16 1.155(3) . ?
O2 C17 1.145(4) . ?
O3 C18 1.133(4) . ?
C1 C1 1.371(4) 7_565 ?
C1 S1 1.645(2) . ?
S1 C3 1.506(2) . ?
C3 S1 1.506(2) 7_565 ?
C4 C9 1.391(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.378(3) . ?
C6 C7 1.374(4) . ?
C7 C8 1.359(4) . ?
C8 C9 1.381(4) . ?
C10 C11 1.371(3) . ?
C10 C15 1.382(3) . ?
C11 C12 1.382(3) . ?
C12 C13 1.365(4) . ?
C13 C14 1.358(4) . ?
C14 C15 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Cr1 C16 94.64(16) . 7_565 ?
C16 Cr1 C17 88.61(11) . . ?
C16 Cr1 C17 88.61(11) 7_565 . ?
C16 Cr1 C18 86.58(11) . . ?
C16 Cr1 C18 86.58(11) 7_565 . ?
C17 Cr1 C18 172.90(16) . . ?
C16 Cr1 P1 173.80(8) . 7_565 ?
C16 Cr1 P1 91.29(8) 7_565 7_565 ?
C17 Cr1 P1 93.33(9) . 7_565 ?
C18 Cr1 P1 92.00(9) . 7_565 ?
C16 Cr1 P1 91.30(8) . . ?
C16 Cr1 P1 173.80(8) 7_565 . ?
C17 Cr1 P1 93.33(9) . . ?
C18 Cr1 P1 92.00(9) . . ?
P1 Cr1 P1 82.72(5) 7_565 . ?
C1 P1 C4 105.13(11) . . ?
C1 P1 C10 102.44(11) . . ?
C4 P1 C10 103.72(11) . . ?
C1 P1 Cr1 108.22(8) . . ?
C4 P1 Cr1 115.81(8) . . ?
C10 P1 Cr1 119.86(9) . . ?
C1 C1 S1 112.19(9) 7_565 . ?
C1 C1 P1 119.06(7) 7_565 . ?
S1 C1 P1 128.73(14) . . ?
C3 S1 C1 97.64(17) . . ?
S1 C3 S1 120.3(3) . 7_565 ?
C9 C4 C5 118.3(2) . . ?
C9 C4 P1 122.5(2) . . ?
C5 C4 P1 119.13(19) . . ?
C6 C5 C4 120.8(3) . . ?
C7 C6 C5 120.1(3) . . ?
C8 C7 C6 119.6(3) . . ?
C7 C8 C9 121.3(3) . . ?
C8 C9 C4 119.8(3) . . ?
C11 C10 C15 117.9(2) . . ?
C11 C10 P1 118.92(19) . . ?
C15 C10 P1 123.2(2) . . ?
C10 C11 C12 121.5(2) . . ?
C13 C12 C11 119.8(3) . . ?
C14 C13 C12 119.7(3) . . ?
C13 C14 C15 120.7(3) . . ?
C10 C15 C14 120.4(3) . . ?
O1 C16 Cr1 178.8(2) . . ?
O2 C17 Cr1 175.1(4) . . ?
O3 C18 Cr1 173.7(3) . . ?

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
C4 P1 C1 C1 112.47(8) . . . 7_565 ?
C10 P1 C1 C1 -139.40(9) . . . 7_565 ?
Cr1 P1 C1 C1 -11.85(7) . . . 7_565 ?
C4 P1 C1 S1 -69.49(19) . . . . ?
C10 P1 C1 S1 38.65(19) . . . . ?
Cr1 P1 C1 S1 166.19(14) . . . . ?
C1 C1 S1 C3 -1.00(18) 7_565 . . . ?
P1 C1 S1 C3 -179.2(2) . . . . ?
C1 S1 C3 S1 1.9(3) . . . 7_565 ?
C1 P1 C4 C9 0.5(2) . . . . ?
C10 P1 C4 C9 -106.7(2) . . . . ?
Cr1 P1 C4 C9 119.9(2) . . . . ?
C1 P1 C4 C5 -176.38(19) . . . . ?
C10 P1 C4 C5 76.4(2) . . . . ?
Cr1 P1 C4 C5 -57.0(2) . . . . ?
C9 C4 C5 C6 2.2(4) . . . . ?
P1 C4 C5 C6 179.3(2) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C4 0.6(4) . . . . ?
C5 C4 C9 C8 -2.0(4) . . . . ?
P1 C4 C9 C8 -178.9(2) . . . . ?
C1 P1 C10 C11 62.4(2) . . . . ?
C4 P1 C10 C11 171.6(2) . . . . ?
Cr1 P1 C10 C11 -57.3(2) . . . . ?
C1 P1 C10 C15 -119.5(3) . . . . ?
C4 P1 C10 C15 -10.3(3) . . . . ?
Cr1 P1 C10 C15 120.8(2) . . . . ?
C15 C10 C11 C12 -1.6(4) . . . . ?
P1 C10 C11 C12 176.6(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C11 C10 C15 C14 1.7(5) . . . . ?
P1 C10 C15 C14 -176.4(3) . . . . ?
C13 C14 C15 C10 -0.5(6) . . . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-2

