# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_r-3
_database_code_depnum_ccdc_archive 'CCDC 2172332'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North, Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H90 Cr6 P6 S8'
_chemical_formula_sum            'C36 H90 Cr6 P6 S8'
_chemical_formula_weight         1277.37
_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'
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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.0970(4)
_cell_length_b                   17.0970(4)
_cell_length_c                   19.4378(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4920.6(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    15084
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      1.73
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Koziskova, J.; Hahn, F.; Richter, J.; Kozisek, J. Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II), Acta Chim. Slov., 2016, 9(2), 136-140.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.0360
1 -1 -1 0.0350
4 -1 4 0.2280
-4 1 -4 0.1970
0 6 -5 0.0820
0 -4 3 0.0600
0 -6 5 0.0600

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.774
_diffrn_reflns_theta_min         1.729
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 257 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.789
_reflns_d_resolution_low         11.778
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                1999
_reflns_number_total             2321
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+1.6831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          'OLEX solvent mask used'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.34125(13) 0.15088(14) 0.92423(12) 0.0332(4) Uani 1 1 d . . . . .
H1A H 0.3436 0.1117 0.9607 0.040 Uiso 1 1 calc R U . . .
H1B H 0.3913 0.1652 0.8918 0.040 Uiso 1 1 calc R U . . .
C2 C 0.35680(14) 0.23865(14) 0.95705(12) 0.0393(5) Uani 1 1 d . . . . .
H2A H 0.3665 0.2826 0.9209 0.059 Uiso 1 1 calc R U . . .
H2B H 0.4101 0.2630 0.9869 0.059 Uiso 1 1 calc R U . . .
H2C H 0.3038 0.2267 0.9844 0.059 Uiso 1 1 calc R U . . .
C3 C 0.24331(14) 0.16161(14) 0.80674(11) 0.0316(4) Uani 1 1 d . . . . .
H3A H 0.1902 0.1280 0.7764 0.038 Uiso 1 1 calc R U . . .
H3B H 0.2398 0.2134 0.8260 0.038 Uiso 1 1 calc R U . . .
C4 C 0.32798(18) 0.19879(17) 0.76249(13) 0.0473(6) Uani 1 1 d . . . . .
H4A H 0.3255 0.2375 0.7264 0.071 Uiso 1 1 calc R U . . .
H4B H 0.3315 0.1486 0.7413 0.071 Uiso 1 1 calc R U . . .
H4C H 0.3814 0.2342 0.7913 0.071 Uiso 1 1 calc R U . . .
C5 C 0.25012(14) -0.00010(14) 0.83777(12) 0.0342(5) Uani 1 1 d . . . . .
H5A H 0.3114 0.0286 0.8175 0.041 Uiso 1 1 calc R U . . .
H5B H 0.2470 -0.0424 0.8739 0.041 Uiso 1 1 calc R U . . .
C6 C 0.18185(17) -0.05365(16) 0.78224(13) 0.0459(6) Uani 1 1 d . . . . .
H6A H 0.1907 -0.0143 0.7429 0.069 Uiso 1 1 calc R U . . .
H6B H 0.1206 -0.0774 0.8005 0.069 Uiso 1 1 calc R U . . .
H6C H 0.1900 -0.1039 0.7675 0.069 Uiso 1 1 calc R U . . .
Cr1 Cr 0.10010(2) 0.03521(2) 0.94563(2) 0.01769(10) Uani 1 1 d . . . . .
P1 P 0.23397(3) 0.08738(3) 0.87786(3) 0.02372(13) Uani 1 1 d . . . . .
S1 S 0.06237(3) -0.11648(3) 0.95036(2) 0.01887(12) Uani 1 1 d . . . . .
S2 S 0.0000 0.0000 0.85277(4) 0.02194(17) 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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.527(3) . ?
C1 P1 1.834(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(3) . ?
C3 P1 1.829(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(3) . ?
C5 P1 1.8257(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Cr1 Cr1 2.5938(5) 12_557 ?
Cr1 Cr1 2.5938(5) 11_557 ?
Cr1 Cr1 2.6045(4) 2 ?
Cr1 Cr1 2.6045(5) 3 ?
Cr1 P1 2.3933(5) . ?
Cr1 S1 2.3431(5) 12_557 ?
Cr1 S1 2.3403(5) . ?
Cr1 S1 2.3303(5) 2 ?
Cr1 S2 2.3494(6) . ?
S1 Cr1 2.3303(5) 3 ?
S1 Cr1 2.3431(5) 11_557 ?
S2 Cr1 2.3494(6) 2 ?
S2 Cr1 2.3494(6) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C2 C1 P1 114.73(14) . . ?
P1 C1 H1A 108.6 . . ?
P1 C1 H1B 108.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
C4 C3 P1 116.84(16) . . ?
P1 C3 H3A 108.1 . . ?
P1 C3 H3B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C6 C5 P1 114.37(15) . . ?
P1 C5 H5A 108.7 . . ?
P1 C5 H5B 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cr1 Cr1 Cr1 90.0 11_557 2 ?
Cr1 Cr1 Cr1 59.862(7) 12_557 2 ?
Cr1 Cr1 Cr1 60.0 3 2 ?
Cr1 Cr1 Cr1 90.0 12_557 3 ?
Cr1 Cr1 Cr1 59.862(7) 11_557 3 ?
Cr1 Cr1 Cr1 60.273(14) 11_557 12_557 ?
P1 Cr1 Cr1 132.246(16) . 12_557 ?
P1 Cr1 Cr1 134.787(16) . 2 ?
P1 Cr1 Cr1 137.755(16) . 3 ?
P1 Cr1 Cr1 135.094(16) . 11_557 ?
S1 Cr1 Cr1 55.923(14) . 3 ?
S1 Cr1 Cr1 56.290(14) 2 2 ?
S1 Cr1 Cr1 56.421(12) . 11_557 ?
S1 Cr1 Cr1 56.319(15) 12_557 12_557 ?
S1 Cr1 Cr1 116.595(16) . 12_557 ?
S1 Cr1 Cr1 115.838(13) 12_557 3 ?
S1 Cr1 Cr1 116.238(14) 2 3 ?
S1 Cr1 Cr1 116.718(16) 2 11_557 ?
S1 Cr1 Cr1 115.871(14) . 2 ?
S1 Cr1 Cr1 116.083(13) 12_557 2 ?
S1 Cr1 Cr1 56.522(12) 2 12_557 ?
S1 Cr1 Cr1 56.053(15) 12_557 11_557 ?
S1 Cr1 P1 96.717(18) . . ?
S1 Cr1 P1 93.063(18) 12_557 . ?
S1 Cr1 P1 92.313(17) 2 . ?
S1 Cr1 S1 90.159(13) 2 12_557 ?
S1 Cr1 S1 89.914(13) . 12_557 ?
S1 Cr1 S1 170.953(19) 2 . ?
S1 Cr1 S2 170.57(2) 12_557 . ?
S1 Cr1 S2 89.102(13) . . ?
S1 Cr1 S2 89.345(13) 2 . ?
S2 Cr1 Cr1 116.136(13) . 12_557 ?
S2 Cr1 Cr1 56.338(11) . 2 ?
S2 Cr1 Cr1 56.338(11) . 3 ?
S2 Cr1 Cr1 116.136(13) . 11_557 ?
S2 Cr1 P1 96.370(19) . . ?
C1 P1 Cr1 115.92(7) . . ?
C3 P1 C1 104.25(10) . . ?
C3 P1 Cr1 114.21(7) . . ?
C5 P1 C1 100.29(10) . . ?
C5 P1 C3 104.44(10) . . ?
C5 P1 Cr1 115.96(7) . . ?
Cr1 S1 Cr1 67.786(16) 3 . ?
Cr1 S1 Cr1 67.422(16) 3 11_557 ?
Cr1 S1 Cr1 67.260(16) . 11_557 ?
Cr1 S2 Cr1 67.32(2) . 2 ?
Cr1 S2 Cr1 67.32(2) . 3 ?
Cr1 S2 Cr1 67.32(2) 2 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
C2 C1 P1 C3 64.36(18) . . . . ?
C2 C1 P1 C5 172.27(16) . . . . ?
C2 C1 P1 Cr1 -62.08(17) . . . . ?
C4 C3 P1 C1 51.24(19) . . . . ?
C4 C3 P1 C5 -53.57(19) . . . . ?
C4 C3 P1 Cr1 178.74(15) . . . . ?
C6 C5 P1 C1 -167.21(17) . . . . ?
C6 C5 P1 C3 -59.45(18) . . . . ?
C6 C5 P1 Cr1 67.16(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 342.0 109.0 ?
2 0.333 0.667 0.167 342.0 109.0 ?
3 0.667 0.333 0.833 342.0 109.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_r-3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2172334'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North, Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_r-3                 
;
PROBLEM: Hirshfeld Test Diff (M-X)  Se1      --Cr1      .       10.5 s.u.
RESPONSE: Probably reasoned by the applied absorption correction
;
_vrf_PLAT232_r-3_2               
;
PROBLEM: Hirshfeld Test Diff (M-X)  Se2      --Cr1      .       18.5 s.u.
RESPONSE: Probably reasoned by the applied absorption correction
;
_vrf_PLAT232_r-3_3               
;
PROBLEM: Hirshfeld Test Diff (M-X)  Se2      --Cr1_b    .       19.5 s.u.
RESPONSE: Probably reasoned by the applied absorption correction
;
_vrf_PLAT232_r-3_4               
;
PROBLEM: Hirshfeld Test Diff (M-X)  Se2      --Cr1_d    .       19.0 s.u.
RESPONSE: Probably reasoned by the applied absorption correction
;
_vrf_PLAT911_r-3                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: Probably hidden by the beamstop
;
_vrf_PLAT913_r-3                 
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          6 Note
RESPONSE: Probably hidden by the beamstop
;
# Added during the CSD deposition process: Thursday 12 May 2022 09:46 AM
# end Validation Reply Form

_audit_creation_date             2021-08-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H90 Cr6 P6 Se8'
_chemical_formula_sum            'C36 H90 Cr6 P6 Se8'
_chemical_formula_weight         1652.57
_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'
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'
Se Se -0.0929 2.2259 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.289(2)
_cell_length_b                   17.289(2)
_cell_length_c                   19.544(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5058.9(17)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    17083
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      1.71
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    5.414
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Koziskova, J.; Hahn, F.; Richter, J.; Kozisek, J. Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II), Acta Chim. Slov., 2016, 9(2), 136-140.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10660
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.744
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      180
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2 Drehanode'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker rotating anode'
_diffrn_source_current           150
_diffrn_source_power             7.500
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2129
_reflns_number_total             2377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.038
_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)+(0.0403P)²+0.0976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0657
_refine_special_details          'OLEX solvent mask used'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_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
Se1 Se 0.0000 0.0000 0.15356(2) 0.02543(10) Uani 1 3 d S T P . .
Se2 Se -0.11919(2) 0.06582(2) 0.05134(2) 0.02674(9) Uani 1 1 d . . . . .
Cr1 Cr -0.10084(2) -0.06469(2) 0.05550(2) 0.02222(10) Uani 1 1 d . . . . .
P1 P -0.23327(3) -0.14449(4) 0.12449(3) 0.02924(13) Uani 1 1 d . . . . .
C1 C -0.24293(16) -0.07975(16) 0.19491(11) 0.0368(5) Uani 1 1 d . . . . .
H1A H -0.1907 -0.0606 0.2253 0.044 Uiso 1 1 calc R U . . .
H1B H -0.2390 -0.0251 0.1753 0.044 Uiso 1 1 calc R U . . .
C2 C -0.3270(2) -0.1258(2) 0.23879(14) 0.0540(7) Uani 1 1 d . . . . .
H2A H -0.3794 -0.1415 0.2103 0.081 Uiso 1 1 calc R U . . .
H2B H -0.3233 -0.0854 0.2754 0.081 Uiso 1 1 calc R U . . .
H2C H -0.3322 -0.1802 0.2589 0.081 Uiso 1 1 calc R U . . .
C3 C -0.24897(17) -0.24653(16) 0.16622(12) 0.0421(5) Uani 1 1 d . . . . .
H3A H -0.3094 -0.2782 0.1867 0.051 Uiso 1 1 calc R U . . .
H3B H -0.2462 -0.2861 0.1309 0.051 Uiso 1 1 calc R U . . .
C4 C -0.1810(2) -0.23082(19) 0.22147(14) 0.0537(7) Uani 1 1 d . . . . .
H4A H -0.1206 -0.1930 0.2033 0.081 Uiso 1 1 calc R U . . .
H4B H -0.1881 -0.2882 0.2361 0.081 Uiso 1 1 calc R U . . .
H4C H -0.1904 -0.2011 0.2606 0.081 Uiso 1 1 calc R U . . .
C5 C -0.34082(15) -0.19023(16) 0.07995(12) 0.0402(5) Uani 1 1 d . . . . .
H5A H -0.3432 -0.2314 0.0437 0.048 Uiso 1 1 calc R U . . .
H5B H -0.3892 -0.2258 0.1130 0.048 Uiso 1 1 calc R U . . .
C6 C -0.35923(17) -0.12023(19) 0.04713(14) 0.0466(6) Uani 1 1 d . . . . .
H6A H -0.3095 -0.0815 0.0169 0.070 Uiso 1 1 calc R U . . .
H6B H -0.3653 -0.0841 0.0831 0.070 Uiso 1 1 calc R U . . .
H6C H -0.4146 -0.1505 0.0205 0.070 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
Se1 Cr1 2.4522(5) . ?
Se1 Cr1 2.4522(5) 2 ?
Se1 Cr1 2.4522(5) 3 ?
Se2 Cr1 2.4318(5) . ?
Se2 Cr1 2.4413(5) 3 ?
Se2 Cr1 2.4483(5) 11 ?
Cr1 Se2 2.4414(5) 2 ?
Cr1 Se2 2.4483(5) 12 ?
Cr1 Cr1 2.6498(6) 3 ?
Cr1 Cr1 2.6545(6) 11 ?
Cr1 Cr1 2.6498(6) 2 ?
Cr1 Cr1 2.6545(6) 12 ?
Cr1 P1 2.4092(6) . ?
P1 C1 1.834(2) . ?
P1 C3 1.836(2) . ?
P1 C5 1.836(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.537(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
Cr1 Se1 Cr1 65.406(17) . 2 ?
Cr1 Se1 Cr1 65.406(17) . 3 ?
Cr1 Se1 Cr1 65.404(17) 2 3 ?
Cr1 Se2 Cr1 65.879(14) . 3 ?
Cr1 Se2 Cr1 65.760(14) 3 11 ?
Cr1 Se2 Cr1 65.905(14) . 11 ?
Se1 Cr1 Cr1 117.316(14) . 12 ?
Se1 Cr1 Cr1 117.316(14) . 11 ?
Se1 Cr1 Cr1 57.298(8) . 3 ?
Se1 Cr1 Cr1 57.298(8) . 2 ?
Se2 Cr1 Se1 89.539(10) 2 . ?
Se2 Cr1 Se1 89.760(10) . . ?
Se2 Cr1 Se1 172.872(15) 12 . ?
Se2 Cr1 Se2 90.023(10) . 12 ?
Se2 Cr1 Se2 89.804(10) 2 12 ?
Se2 Cr1 Se2 172.951(15) . 2 ?
Se2 Cr1 Cr1 57.233(13) . 3 ?
Se2 Cr1 Cr1 56.750(16) 12 12 ?
Se2 Cr1 Cr1 57.245(10) 2 12 ?
Se2 Cr1 Cr1 116.768(11) 12 2 ?
Se2 Cr1 Cr1 56.991(16) 12 11 ?
Se2 Cr1 Cr1 56.888(13) 2 2 ?
Se2 Cr1 Cr1 116.850(13) 2 3 ?
Se2 Cr1 Cr1 117.071(14) 2 11 ?
Se2 Cr1 Cr1 117.187(14) . 12 ?
Se2 Cr1 Cr1 57.346(10) . 11 ?
Se2 Cr1 Cr1 116.995(11) 12 3 ?
Se2 Cr1 Cr1 117.195(13) . 2 ?
Cr1 Cr1 Cr1 60.058(9) 3 11 ?
Cr1 Cr1 Cr1 60.0 3 2 ?
Cr1 Cr1 Cr1 60.057(9) 2 12 ?
Cr1 Cr1 Cr1 59.881(17) 11 12 ?
Cr1 Cr1 Cr1 90.0 3 12 ?
Cr1 Cr1 Cr1 90.0 2 11 ?
P1 Cr1 Se1 94.54(2) . . ?
P1 Cr1 Se2 92.59(2) . 12 ?
P1 Cr1 Se2 91.295(17) . . ?
P1 Cr1 Se2 95.752(17) . 2 ?
P1 Cr1 Cr1 137.327(18) . 2 ?
P1 Cr1 Cr1 134.332(18) . 3 ?
P1 Cr1 Cr1 135.571(18) . 12 ?
P1 Cr1 Cr1 132.669(18) . 11 ?
C1 P1 Cr1 114.90(8) . . ?
C1 P1 C3 103.79(11) . . ?
C1 P1 C5 103.71(11) . . ?
C3 P1 Cr1 116.13(8) . . ?
C5 P1 Cr1 116.69(8) . . ?
C5 P1 C3 99.52(12) . . ?
P1 C1 H1A 108.0 . . ?
P1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 P1 117.21(18) . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 108.6 . . ?
P1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 P1 114.51(18) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 108.5 . . ?
P1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 P1 114.99(17) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Cr1 P1 C1 C2 177.93(16) . . . . ?
Cr1 P1 C3 C4 67.2(2) . . . . ?
Cr1 P1 C5 C6 -63.39(19) . . . . ?
C1 P1 C3 C4 -59.9(2) . . . . ?
C1 P1 C5 C6 64.0(2) . . . . ?
C3 P1 C1 C2 -54.2(2) . . . . ?
C3 P1 C5 C6 170.87(18) . . . . ?
C5 P1 C1 C2 49.4(2) . . . . ?
C5 P1 C3 C4 -166.65(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 343.9 93.7 ?
2 0.333 0.667 0.167 343.9 93.7 ?
3 0.667 0.333 0.833 343.9 93.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Heat-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_i2a
_database_code_depnum_ccdc_archive 'CCDC 2172335'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North, Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_i2a                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.944 Why?
RESPONSE: By mistake we used the detector distance sufficient for Mo Kalpha radition
;
_vrf_PLAT913_i2a                 
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....        127 Note
RESPONSE: Slightly insufficient measurement strategy used
;
_vrf_PLAT051_i2a                 
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       1.46 %
RESPONSE: Disp values have been automaticaly included in the refinement process by the OLEX program
;
_vrf_PLAT911_i2a                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        314 Report
RESPONSE: Slightly insufficient measurement strategy used
;
# Added during the CSD deposition process: Thursday 12 May 2022 09:46 AM
# end Validation Reply Form

_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H90 Cr6 P6 Te8'
_chemical_formula_sum            'C36 H90 Cr6 P6 Te8'
_chemical_formula_weight         2041.69
_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 0.0021 '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'
Cr Cr 0.3128 0.7784 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1127 0.1202 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5872 2.0695 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.422(3)
_cell_length_b                   19.680(4)
_cell_length_c                   24.135(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.00(3)
_cell_angle_gamma                90
_cell_volume                     6186(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9182
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      1.47
_shelx_estimated_absorpt_T_max   0.580
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    6.781
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Koziskova, J.; Hahn, F.; Richter, J.; Kozisek, J. Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II), Acta Chim. Slov., 2016, 9(2), 136-140.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17437
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         32.637
_diffrn_reflns_theta_min         1.521
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2 ANKA'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.2 mm diameter, monocapillary'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_source                   'ANKA Synchrotron'
_diffrn_source_current           150
_diffrn_source_power             7.500
_diffrn_source_target            ?
_diffrn_source_type              Synchrotron
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6572
_reflns_number_total             6965
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+15.5690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C)
;
_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
Te1 Te 0.69754(2) 0.24008(2) 0.11134(2) 0.02143(6) Uani 1 1 d . . . . .
Te2 Te 0.50498(2) 0.22684(2) 0.20166(2) 0.02286(6) Uani 1 1 d . . . . .
Te3 Te 0.87591(2) 0.12297(2) 0.21416(2) 0.02102(6) Uani 1 1 d . . . . .
Te4 Te 0.68237(2) 0.11049(2) 0.30145(2) 0.02509(6) Uani 1 1 d . . . . .
Cr1 Cr 0.68641(3) 0.17036(2) 0.20378(2) 0.01981(10) Uani 1 1 d . . . . .
Cr2 Cr 0.85304(3) 0.25654(2) 0.20196(2) 0.01962(10) Uani 1 1 d . . . . .
Cr3 Cr 0.65429(3) 0.31241(2) 0.19491(2) 0.02010(10) Uani 1 1 d . . . . .
P1 P 0.61403(6) 0.07234(4) 0.14610(4) 0.02860(16) Uani 1 1 d . . . . .
P2 P 0.97980(6) 0.26391(4) 0.14442(4) 0.02677(16) Uani 1 1 d . . . . .
P3 P 0.54081(6) 0.38451(4) 0.12427(4) 0.02684(16) Uani 1 1 d . . . . .
C1 C 1.0998(2) 0.21544(18) 0.17137(16) 0.0342(7) Uani 1 1 d . . . . .
H1A H 1.1323 0.2321 0.2103 0.041 Uiso 1 1 calc R U . . .
H1B H 1.0813 0.1672 0.1749 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4565(3) 0.3395(2) 0.06372(15) 0.0406(8) Uani 1 1 d . . . . .
H2A H 0.5000 0.3106 0.0455 0.049 Uiso 1 1 calc R U . . .
H2B H 0.4110 0.3089 0.0790 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6754(3) 0.05222(17) 0.08769(14) 0.0363(7) Uani 1 1 d . . . . .
H3A H 0.6644 0.0912 0.0609 0.044 Uiso 1 1 calc R U . . .
H3B H 0.7503 0.0484 0.1041 0.044 Uiso 1 1 calc R U . . .
C4 C 1.0283(3) 0.34992(18) 0.13356(17) 0.0388(8) Uani 1 1 d . . . . .
H4A H 1.0697 0.3469 0.1048 0.047 Uiso 1 1 calc R U . . .
H4B H 0.9689 0.3798 0.1178 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4743(3) 0.0742(2) 0.11034(18) 0.0452(9) Uani 1 1 d . . . . .
H5A H 0.4546 0.0292 0.0927 0.054 Uiso 1 1 calc R U . . .
H5B H 0.4355 0.0811 0.1399 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4501(3) 0.44057(17) 0.14941(15) 0.0333(7) Uani 1 1 d . . . . .
H6A H 0.4890 0.4671 0.1825 0.040 Uiso 1 1 calc R U . . .
H6B H 0.4205 0.4732 0.1186 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9395(3) 0.2363(2) 0.06925(15) 0.0396(8) Uani 1 1 d . . . . .
H7A H 0.8779 0.2626 0.0502 0.047 Uiso 1 1 calc R U . . .
H7B H 0.9948 0.2477 0.0501 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6163(3) -0.01086(17) 0.18130(16) 0.0390(8) Uani 1 1 d . . . . .
H8A H 0.5813 -0.0064 0.2128 0.047 Uiso 1 1 calc R U . . .
H8B H 0.5765 -0.0436 0.1534 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3629(3) 0.4041(2) 0.16683(18) 0.0429(8) Uani 1 1 d . . . . .
H9A H 0.3209 0.3801 0.1338 0.064 Uiso 1 1 calc R U . . .
H9B H 0.3203 0.4373 0.1808 0.064 Uiso 1 1 calc R U . . .
H9C H 0.3911 0.3714 0.1972 0.064 Uiso 1 1 calc R U . . .
C10 C 1.1800(3) 0.2183(2) 0.1360(2) 0.0492(10) Uani 1 1 d . . . . .
H10A H 1.1502 0.2005 0.0976 0.074 Uiso 1 1 calc R U . . .
H10B H 1.2396 0.1908 0.1545 0.074 Uiso 1 1 calc R U . . .
H10C H 1.2015 0.2655 0.1331 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4415(3) 0.1280(2) 0.06493(19) 0.0524(10) Uani 1 1 d . . . . .
H11A H 0.4751 0.1197 0.0337 0.079 Uiso 1 1 calc R U . . .
H11B H 0.4614 0.1729 0.0815 0.079 Uiso 1 1 calc R U . . .
H11C H 0.3668 0.1262 0.0501 0.079 Uiso 1 1 calc R U . . .
C12 C 1.0936(3) 0.38273(19) 0.1873(2) 0.0481(10) Uani 1 1 d . . . . .
H12A H 1.1207 0.4261 0.1774 0.072 Uiso 1 1 calc R U . . .
H12B H 1.1507 0.3525 0.2045 0.072 Uiso 1 1 calc R U . . .
H12C H 1.0513 0.3907 0.2146 0.072 Uiso 1 1 calc R U . . .
C13 C 0.6395(4) -0.0126(2) 0.05301(18) 0.0527(10) Uani 1 1 d . . . . .
H13A H 0.6728 -0.0155 0.0212 0.079 Uiso 1 1 calc R U . . .
H13B H 0.5648 -0.0111 0.0381 0.079 Uiso 1 1 calc R U . . .
H13C H 0.6580 -0.0525 0.0777 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6014(3) 0.4500(2) 0.08786(18) 0.0442(9) Uani 1 1 d . . . . .
H14A H 0.5467 0.4803 0.0663 0.053 Uiso 1 1 calc R U . . .
H14B H 0.6475 0.4779 0.1174 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7236(3) -0.04012(18) 0.20544(18) 0.0457(9) Uani 1 1 d . . . . .
H15A H 0.7591 -0.0449 0.1746 0.069 Uiso 1 1 calc R U . . .
H15B H 0.7177 -0.0848 0.2224 0.069 Uiso 1 1 calc R U . . .
H15C H 0.7627 -0.0095 0.2348 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6631(3) 0.4235(3) 0.0469(2) 0.0576(12) Uani 1 1 d . . . . .
H16A H 0.6187 0.3956 0.0173 0.086 Uiso 1 1 calc R U . . .
H16B H 0.7207 0.3961 0.0680 0.086 Uiso 1 1 calc R U . . .
H16C H 0.6894 0.4620 0.0289 0.086 Uiso 1 1 calc R U . . .
C17 C 0.9152(3) 0.1618(2) 0.06050(17) 0.0481(10) Uani 1 1 d . . . . .
H17A H 0.8867 0.1529 0.0198 0.072 Uiso 1 1 calc R U . . .
H17B H 0.8650 0.1488 0.0821 0.072 Uiso 1 1 calc R U . . .
H17C H 0.9782 0.1352 0.0739 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3888(4) 0.3842(3) 0.01719(19) 0.0582(12) Uani 1 1 d . . . . .
H18A H 0.3515 0.3554 -0.0141 0.087 Uiso 1 1 calc R U . . .
H18B H 0.4322 0.4163 0.0026 0.087 Uiso 1 1 calc R U . . .
H18C H 0.3396 0.4094 0.0334 0.087 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
Te1 Cr1 2.6540(6) . ?
Te1 Cr2 2.6524(11) . ?
Te1 Cr3 2.6454(6) . ?
Te2 Cr1 2.6660(6) . ?
Te2 Cr2 2.6465(10) 7_655 ?
Te2 Cr3 2.6526(6) . ?
Te3 Cr1 2.6634(7) . ?
Te3 Cr2 2.6547(7) . ?
Te3 Cr3 2.6510(6) 7_655 ?
Te4 Cr1 2.6475(6) . ?
Te4 Cr2 2.6573(7) 7_655 ?
Te4 Cr3 2.6501(6) 7_655 ?
Cr1 Cr2 2.8158(7) . ?
Cr1 Cr2 2.8475(8) 7_655 ?
Cr1 Cr3 2.8287(8) . ?
Cr1 Cr3 2.8520(12) 7_655 ?
Cr1 P1 2.4390(10) . ?
Cr2 Te2 2.6465(10) 7_655 ?
Cr2 Te4 2.6573(7) 7_655 ?
Cr2 Cr1 2.8475(8) 7_655 ?
Cr2 Cr3 2.8573(8) 7_655 ?
Cr2 Cr3 2.8521(8) . ?
Cr2 P2 2.4469(11) . ?
Cr3 Te3 2.6511(6) 7_655 ?
Cr3 Te4 2.6501(6) 7_655 ?
Cr3 Cr1 2.8521(12) 7_655 ?
Cr3 Cr2 2.8574(8) 7_655 ?
Cr3 P3 2.4462(11) . ?
P1 C3 1.840(4) . ?
P1 C5 1.865(4) . ?
P1 C8 1.841(3) . ?
P2 C1 1.850(3) . ?
P2 C4 1.855(3) . ?
P2 C7 1.845(4) . ?
P3 C2 1.844(4) . ?
P3 C6 1.851(3) . ?
P3 C14 1.854(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C10 1.528(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C18 1.539(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C13 1.538(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C12 1.521(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C11 1.510(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C9 1.516(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C17 1.506(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C15 1.529(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C16 1.526(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Cr2 Te1 Cr1 64.10(2) . . ?
Cr3 Te1 Cr1 64.52(2) . . ?
Cr3 Te1 Cr2 65.14(2) . . ?
Cr2 Te2 Cr1 64.82(2) 7_655 . ?
Cr2 Te2 Cr3 65.26(2) 7_655 . ?
Cr3 Te2 Cr1 64.26(2) . . ?
Cr2 Te3 Cr1 63.940(15) . . ?
Cr3 Te3 Cr1 64.91(3) 7_655 . ?
Cr3 Te3 Cr2 65.169(16) 7_655 . ?
Cr1 Te4 Cr2 64.929(16) . 7_655 ?
Cr1 Te4 Cr3 65.14(3) . 7_655 ?
Cr3 Te4 Cr2 65.012(17) 7_655 7_655 ?
Te1 Cr1 Te2 90.30(3) . . ?
Te1 Cr1 Te3 90.76(3) . . ?
Te1 Cr1 Cr2 118.01(2) . 7_655 ?
Te1 Cr1 Cr2 57.92(3) . . ?
Te1 Cr1 Cr3 118.43(2) . 7_655 ?
Te1 Cr1 Cr3 57.592(15) . . ?
Te2 Cr1 Cr2 118.28(2) . . ?
Te2 Cr1 Cr2 57.26(3) . 7_655 ?
Te2 Cr1 Cr3 117.30(3) . 7_655 ?
Te2 Cr1 Cr3 57.640(14) . . ?
Te3 Cr1 Te2 174.19(2) . . ?
Te3 Cr1 Cr2 57.880(18) . . ?
Te3 Cr1 Cr2 117.37(3) . 7_655 ?
Te3 Cr1 Cr3 118.539(18) . . ?
Te3 Cr1 Cr3 57.33(2) . 7_655 ?
Te4 Cr1 Te1 174.853(19) . . ?
Te4 Cr1 Te2 89.27(3) . . ?
Te4 Cr1 Te3 89.16(3) . . ?
Te4 Cr1 Cr2 118.00(3) . . ?
Te4 Cr1 Cr2 57.701(19) . 7_655 ?
Te4 Cr1 Cr3 118.138(19) . . ?
Te4 Cr1 Cr3 57.47(2) . 7_655 ?
Cr2 Cr1 Cr2 90.58(3) . 7_655 ?
Cr2 Cr1 Cr3 60.54(2) . 7_655 ?
Cr2 Cr1 Cr3 60.06(2) 7_655 7_655 ?
Cr2 Cr1 Cr3 60.701(18) . . ?
Cr3 Cr1 Cr2 60.449(17) . 7_655 ?
Cr3 Cr1 Cr3 90.933(19) . 7_655 ?
P1 Cr1 Te1 91.42(3) . . ?
P1 Cr1 Te2 94.76(3) . . ?
P1 Cr1 Te3 90.92(3) . . ?
P1 Cr1 Te4 93.73(3) . . ?
P1 Cr1 Cr2 132.51(3) . . ?
P1 Cr1 Cr2 136.90(3) . 7_655 ?
P1 Cr1 Cr3 134.09(3) . 7_655 ?
P1 Cr1 Cr3 134.92(3) . . ?
Te1 Cr2 Te3 90.989(15) . . ?
Te1 Cr2 Te4 89.746(15) . 7_655 ?
Te1 Cr2 Cr1 117.33(2) . 7_655 ?
Te1 Cr2 Cr1 57.978(19) . . ?
Te1 Cr2 Cr3 57.31(2) . . ?
Te1 Cr2 Cr3 118.30(2) . 7_655 ?
Te2 Cr2 Te1 174.50(2) 7_655 . ?
Te2 Cr2 Te3 89.171(15) 7_655 . ?
Te2 Cr2 Te4 89.480(15) 7_655 7_655 ?
Te2 Cr2 Cr1 57.920(18) 7_655 7_655 ?
Te2 Cr2 Cr1 117.80(2) 7_655 . ?
Te2 Cr2 Cr3 117.96(3) 7_655 . ?
Te2 Cr2 Cr3 57.473(19) 7_655 7_655 ?
Te3 Cr2 Te4 173.49(2) . 7_655 ?
Te3 Cr2 Cr1 116.77(2) . 7_655 ?
Te3 Cr2 Cr1 58.181(16) . . ?
Te3 Cr2 Cr3 57.353(14) . 7_655 ?
Te3 Cr2 Cr3 118.013(19) . . ?
Te4 Cr2 Cr1 57.371(15) 7_655 7_655 ?
Te4 Cr2 Cr1 117.18(2) 7_655 . ?
Te4 Cr2 Cr3 57.372(13) 7_655 . ?
Te4 Cr2 Cr3 116.81(2) 7_655 7_655 ?
Cr1 Cr2 Cr1 89.42(3) . 7_655 ?
Cr1 Cr2 Cr3 59.45(2) 7_655 7_655 ?
Cr1 Cr2 Cr3 60.36(3) . 7_655 ?
Cr1 Cr2 Cr3 59.87(2) . . ?
Cr1 Cr2 Cr3 60.05(3) 7_655 . ?
Cr3 Cr2 Cr3 90.35(3) . 7_655 ?
P2 Cr2 Te1 93.20(3) . . ?
P2 Cr2 Te2 92.29(3) . 7_655 ?
P2 Cr2 Te3 92.53(2) . . ?
P2 Cr2 Te4 93.89(2) . 7_655 ?
P2 Cr2 Cr1 135.12(3) . . ?
P2 Cr2 Cr1 135.46(3) . 7_655 ?
P2 Cr2 Cr3 135.40(3) . . ?
P2 Cr2 Cr3 134.25(3) . 7_655 ?
Te1 Cr3 Te2 90.78(2) . . ?
Te1 Cr3 Te3 174.27(2) . 7_655 ?
Te1 Cr3 Te4 90.05(2) . 7_655 ?
Te1 Cr3 Cr1 57.886(15) . . ?
Te1 Cr3 Cr1 117.41(2) . 7_655 ?
Te1 Cr3 Cr2 57.55(3) . . ?
Te1 Cr3 Cr2 117.96(2) . 7_655 ?
Te2 Cr3 Cr1 58.099(16) . . ?
Te2 Cr3 Cr1 116.34(2) . 7_655 ?
Te2 Cr3 Cr2 117.47(2) . . ?
Te2 Cr3 Cr2 57.27(3) . 7_655 ?
Te3 Cr3 Te2 89.12(2) 7_655 . ?
Te3 Cr3 Cr1 117.54(2) 7_655 . ?
Te3 Cr3 Cr1 57.752(19) 7_655 7_655 ?
Te3 Cr3 Cr2 117.63(3) 7_655 . ?
Te3 Cr3 Cr2 57.473(18) 7_655 7_655 ?
Te4 Cr3 Te2 173.06(2) 7_655 . ?
Te4 Cr3 Te3 89.37(3) 7_655 7_655 ?
Te4 Cr3 Cr1 57.38(2) 7_655 7_655 ?
Te4 Cr3 Cr1 116.98(2) 7_655 . ?
Te4 Cr3 Cr2 57.616(19) 7_655 . ?
Te4 Cr3 Cr2 116.47(3) 7_655 7_655 ?
Cr1 Cr3 Cr1 89.068(19) . 7_655 ?
Cr1 Cr3 Cr2 59.10(2) 7_655 7_655 ?
Cr1 Cr3 Cr2 60.102(17) . 7_655 ?
Cr1 Cr3 Cr2 59.425(16) . . ?
Cr1 Cr3 Cr2 59.89(2) 7_655 . ?
Cr2 Cr3 Cr2 89.65(3) . 7_655 ?
P3 Cr3 Te1 89.72(3) . . ?
P3 Cr3 Te2 93.37(3) . . ?
P3 Cr3 Te3 96.01(3) . 7_655 ?
P3 Cr3 Te4 93.53(3) . 7_655 ?
P3 Cr3 Cr1 137.71(3) . 7_655 ?
P3 Cr3 Cr1 133.14(3) . . ?
P3 Cr3 Cr2 132.91(3) . . ?
P3 Cr3 Cr2 137.37(3) . 7_655 ?
C3 P1 Cr1 114.65(11) . . ?
C3 P1 C5 103.67(18) . . ?
C3 P1 C8 101.63(17) . . ?
C5 P1 Cr1 117.75(12) . . ?
C8 P1 Cr1 118.69(12) . . ?
C8 P1 C5 97.67(18) . . ?
C1 P2 Cr2 115.83(12) . . ?
C1 P2 C4 102.39(16) . . ?
C4 P2 Cr2 116.78(12) . . ?
C7 P2 Cr2 117.51(13) . . ?
C7 P2 C1 102.54(17) . . ?
C7 P2 C4 99.16(18) . . ?
C2 P3 Cr3 115.65(13) . . ?
C2 P3 C6 102.70(17) . . ?
C2 P3 C14 102.3(2) . . ?
C6 P3 Cr3 117.73(12) . . ?
C6 P3 C14 98.05(16) . . ?
C14 P3 Cr3 117.56(13) . . ?
P2 C1 H1A 108.0 . . ?
P2 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C10 C1 P2 117.1(3) . . ?
C10 C1 H1A 108.0 . . ?
C10 C1 H1B 108.0 . . ?
P3 C2 H2A 108.2 . . ?
P3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C18 C2 P3 116.4(3) . . ?
C18 C2 H2A 108.2 . . ?
C18 C2 H2B 108.2 . . ?
P1 C3 H3A 108.0 . . ?
P1 C3 H3B 108.0 . . ?
H3A C3 H3B 107.3 . . ?
C13 C3 P1 117.1(3) . . ?
C13 C3 H3A 108.0 . . ?
C13 C3 H3B 108.0 . . ?
P2 C4 H4A 108.6 . . ?
P2 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C12 C4 P2 114.6(3) . . ?
C12 C4 H4A 108.6 . . ?
C12 C4 H4B 108.6 . . ?
P1 C5 H5A 108.4 . . ?
P1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C11 C5 P1 115.7(3) . . ?
C11 C5 H5A 108.4 . . ?
C11 C5 H5B 108.4 . . ?
P3 C6 H6A 108.5 . . ?
P3 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C9 C6 P3 115.0(2) . . ?
C9 C6 H6A 108.5 . . ?
C9 C6 H6B 108.5 . . ?
P2 C7 H7A 108.5 . . ?
P2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C17 C7 P2 115.3(3) . . ?
C17 C7 H7A 108.5 . . ?
C17 C7 H7B 108.5 . . ?
P1 C8 H8A 108.6 . . ?
P1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C15 C8 P1 114.8(2) . . ?
C15 C8 H8A 108.6 . . ?
C15 C8 H8B 108.6 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 108.3 . . ?
P3 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C16 C14 P3 116.1(3) . . ?
C16 C14 H14A 108.3 . . ?
C16 C14 H14B 108.3 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Cr1 P1 C3 C13 174.9(3) . . . . ?
Cr1 P1 C5 C11 65.1(3) . . . . ?
Cr1 P1 C8 C15 -65.6(3) . . . . ?
Cr2 P2 C1 C10 179.3(3) . . . . ?
Cr2 P2 C4 C12 67.5(3) . . . . ?
Cr2 P2 C7 C17 -65.6(3) . . . . ?
Cr3 P3 C2 C18 -176.8(3) . . . . ?
Cr3 P3 C6 C9 -70.2(3) . . . . ?
Cr3 P3 C14 C16 68.4(4) . . . . ?
C1 P2 C4 C12 -60.1(3) . . . . ?
C1 P2 C7 C17 62.7(3) . . . . ?
C2 P3 C6 C9 58.1(3) . . . . ?
C2 P3 C14 C16 -59.5(4) . . . . ?
C3 P1 C5 C11 -62.7(3) . . . . ?
C3 P1 C8 C15 61.2(3) . . . . ?
C4 P2 C1 C10 -52.5(3) . . . . ?
C4 P2 C7 C17 167.6(3) . . . . ?
C5 P1 C3 C13 -55.4(3) . . . . ?
C5 P1 C8 C15 166.9(3) . . . . ?
C6 P3 C2 C18 53.6(3) . . . . ?
C6 P3 C14 C16 -164.4(3) . . . . ?
C7 P2 C1 C10 50.0(3) . . . . ?
C7 P2 C4 C12 -165.2(3) . . . . ?
C8 P1 C3 C13 45.6(3) . . . . ?
C8 P1 C5 C11 -166.7(3) . . . . ?
C14 P3 C2 C18 -47.7(3) . . . . ?
C14 P3 C6 C9 162.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2172333'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North, Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT042_p-1                 
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: The asymmetric unit contains two independent halfs of the complete cluster molecule
;
# Added during the CSD deposition process: Thursday 12 May 2022 09:46 AM
# end Validation Reply Form

_audit_creation_date             2021-08-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C18 H45 Cr3 P3 S4)'
_chemical_formula_sum            'C36 H90 Cr6 P6 S8'
_chemical_formula_weight         1277.37
_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'
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'
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      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                   11.7892(4)
_cell_length_b                   12.6230(5)
_cell_length_c                   20.2222(7)
_cell_angle_alpha                88.924(3)
_cell_angle_beta                 87.547(3)
_cell_angle_gamma                72.177(3)
_cell_volume                     2862.26(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48794
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      35.25
_cell_measurement_theta_min      1.97
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Koziskova, J.; Hahn, F.; Richter, J.; Kozisek, J. Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II), Acta Chim. Slov., 2016, 9(2), 136-140.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65054
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.344
_diffrn_reflns_theta_min         1.977
_diffrn_ambient_temperature      180.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Mo'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17188
_reflns_number_total             23669
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         23669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0744
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,
 H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B),
 C21(H21A,H21B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B),
  C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cr1 Cr 0.60942(2) 0.43119(2) 0.93451(2) 0.01762(4) Uani 1 1 d . . . . .
Cr2 Cr 0.41880(2) 0.39966(2) 0.98882(2) 0.01718(4) Uani 1 1 d . . . . .
Cr3 Cr 0.58970(2) 0.40962(2) 1.06106(2) 0.01711(4) Uani 1 1 d . . . . .
S1 S 0.44416(3) 0.42976(3) 0.87537(2) 0.01919(7) Uani 1 1 d . . . . .
S2 S 0.41066(3) 0.38781(3) 1.10384(2) 0.02025(7) Uani 1 1 d . . . . .
S3 S 0.75262(3) 0.44580(3) 1.00680(2) 0.01961(7) Uani 1 1 d . . . . .
S4 S 0.60658(3) 0.26500(3) 0.98690(2) 0.01961(7) Uani 1 1 d . . . . .
P1 P 0.74894(3) 0.34461(4) 0.84546(2) 0.02392(8) Uani 1 1 d . . . . .
P2 P 0.30789(3) 0.26911(3) 0.97693(2) 0.02239(8) Uani 1 1 d . . . . .
P3 P 0.71599(4) 0.29273(3) 1.14165(2) 0.02238(8) Uani 1 1 d . . . . .
C1 C 0.71122(15) 0.23476(15) 0.80170(8) 0.0329(4) Uani 1 1 d . . . . .
H1A H 0.7087 0.1758 0.8342 0.040 Uiso 1 1 calc R U . . .
H1B H 0.6298 0.2666 0.7852 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7941(2) 0.1802(2) 0.74351(10) 0.0521(6) Uani 1 1 d . . . . .
H2A H 0.8064 0.2380 0.7136 0.078 Uiso 1 1 calc R U . . .
H2B H 0.7582 0.1326 0.7196 0.078 Uiso 1 1 calc R U . . .
H2C H 0.8710 0.1351 0.7601 0.078 Uiso 1 1 calc R U . . .
C3 C 0.76707(15) 0.43997(16) 0.77883(8) 0.0347(4) Uani 1 1 d . . . . .
H3A H 0.7878 0.5025 0.7985 0.042 Uiso 1 1 calc R U . . .
H3B H 0.8344 0.3999 0.7488 0.042 Uiso 1 1 calc R U . . .
C4 C 0.65592(18) 0.48686(18) 0.73842(8) 0.0424(5) Uani 1 1 d . . . . .
H4A H 0.6649 0.5484 0.7106 0.064 Uiso 1 1 calc R U . . .
H4B H 0.5858 0.5140 0.7684 0.064 Uiso 1 1 calc R U . . .
H4C H 0.6458 0.4282 0.7103 0.064 Uiso 1 1 calc R U . . .
C5 C 0.90444(15) 0.28003(16) 0.86658(9) 0.0365(4) Uani 1 1 d . . . . .
H5A H 0.9529 0.2547 0.8254 0.044 Uiso 1 1 calc R U . . .
H5B H 0.9341 0.3367 0.8869 0.044 Uiso 1 1 calc R U . . .
C6 C 0.92249(18) 0.18097(17) 0.91418(10) 0.0465(5) Uani 1 1 d . . . . .
H6A H 0.8949 0.1237 0.8941 0.070 Uiso 1 1 calc R U . . .
H6B H 0.8768 0.2057 0.9557 0.070 Uiso 1 1 calc R U . . .
H6C H 1.0073 0.1501 0.9233 0.070 Uiso 1 1 calc R U . . .
C7 C 0.31789(16) 0.20783(14) 0.89481(8) 0.0319(4) Uani 1 1 d . . . . .
H7A H 0.2643 0.1609 0.8945 0.038 Uiso 1 1 calc R U . . .
H7B H 0.2895 0.2683 0.8620 0.038 Uiso 1 1 calc R U . . .
C8 C 0.44330(17) 0.13764(15) 0.87402(8) 0.0381(4) Uani 1 1 d . . . . .
H8A H 0.4442 0.1127 0.8284 0.057 Uiso 1 1 calc R U . . .
H8B H 0.4687 0.0728 0.9034 0.057 Uiso 1 1 calc R U . . .
H8C H 0.4979 0.1822 0.8769 0.057 Uiso 1 1 calc R U . . .
C9 C 0.14575(15) 0.32583(15) 0.98947(9) 0.0361(4) Uani 1 1 d . . . . .
H9A H 0.1163 0.3895 0.9588 0.043 Uiso 1 1 calc R U . . .
H9B H 0.1093 0.2681 0.9776 0.043 Uiso 1 1 calc R U . . .
C10 C 0.10382(17) 0.36460(18) 1.05957(10) 0.0474(5) Uani 1 1 d . . . . .
H10A H 0.0171 0.3989 1.0613 0.071 Uiso 1 1 calc R U . . .
H10B H 0.1423 0.4192 1.0727 0.071 Uiso 1 1 calc R U . . .
H10C H 0.1250 0.3007 1.0899 0.071 Uiso 1 1 calc R U . . .
C11 C 0.34884(15) 0.14789(13) 1.03270(8) 0.0292(3) Uani 1 1 d . . . . .
H11A H 0.4344 0.1077 1.0241 0.035 Uiso 1 1 calc R U . . .
H11B H 0.3398 0.1756 1.0787 0.035 Uiso 1 1 calc R U . . .
C12 C 0.28033(19) 0.06466(16) 1.02865(10) 0.0433(4) Uani 1 1 d . . . . .
H12A H 0.2907 0.0336 0.9839 0.065 Uiso 1 1 calc R U . . .
H12B H 0.1955 0.1019 1.0386 0.065 Uiso 1 1 calc R U . . .
H12C H 0.3105 0.0046 1.0608 0.065 Uiso 1 1 calc R U . . .
C13 C 0.85252(15) 0.19828(14) 1.10372(8) 0.0315(3) Uani 1 1 d . . . . .
H13A H 0.8289 0.1535 1.0703 0.038 Uiso 1 1 calc R U . . .
H13B H 0.8955 0.2442 1.0796 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9400(2) 0.11842(19) 1.14831(10) 0.0538(6) Uani 1 1 d . . . . .
H14A H 1.0096 0.0750 1.1217 0.081 Uiso 1 1 calc R U . . .
H14B H 0.9014 0.0681 1.1704 0.081 Uiso 1 1 calc R U . . .
H14C H 0.9657 0.1607 1.1817 0.081 Uiso 1 1 calc R U . . .
C15 C 0.65209(17) 0.20283(15) 1.19299(8) 0.0355(4) Uani 1 1 d . . . . .
H15A H 0.7093 0.1665 1.2271 0.043 Uiso 1 1 calc R U . . .
H15B H 0.5786 0.2495 1.2161 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6221(2) 0.11356(18) 1.15442(11) 0.0506(5) Uani 1 1 d . . . . .
H16A H 0.5676 0.1485 1.1195 0.076 Uiso 1 1 calc R U . . .
H16B H 0.5840 0.0716 1.1844 0.076 Uiso 1 1 calc R U . . .
H16C H 0.6955 0.0629 1.1345 0.076 Uiso 1 1 calc R U . . .
C17 C 0.76701(15) 0.36416(14) 1.20695(7) 0.0291(3) Uani 1 1 d . . . . .
H17A H 0.6962 0.4150 1.2303 0.035 Uiso 1 1 calc R U . . .
H17B H 0.8094 0.3079 1.2395 0.035 Uiso 1 1 calc R U . . .
C18 C 0.84916(17) 0.43114(17) 1.18319(9) 0.0410(4) Uani 1 1 d . . . . .
H18A H 0.8093 0.4857 1.1499 0.062 Uiso 1 1 calc R U . . .
H18B H 0.9231 0.3808 1.1637 0.062 Uiso 1 1 calc R U . . .
H18C H 0.8678 0.4700 1.2208 0.062 Uiso 1 1 calc R U . . .
Cr4 Cr 0.58759(2) 0.91567(2) 0.43285(2) 0.01491(4) Uani 1 1 d . . . . .
Cr5 Cr 0.41332(2) 0.90327(2) 0.51054(2) 0.01482(4) Uani 1 1 d . . . . .
Cr6 Cr 0.60670(2) 0.91842(2) 0.55923(2) 0.01506(4) Uani 1 1 d . . . . .
S5 S 0.40445(3) 0.90927(3) 0.39514(2) 0.01769(6) Uani 1 1 d . . . . .
S6 S 0.43912(3) 0.91628(3) 0.62415(2) 0.01748(6) Uani 1 1 d . . . . .
S7 S 0.75331(3) 0.93813(3) 0.48326(2) 0.01691(6) Uani 1 1 d . . . . .
S8 S 0.59601(3) 0.76298(3) 0.50165(2) 0.01681(6) Uani 1 1 d . . . . .
P4 P 0.71358(3) 0.80465(3) 0.34646(2) 0.02059(7) Uani 1 1 d . . . . .
P5 P 0.30303(3) 0.77114(3) 0.52543(2) 0.01957(7) Uani 1 1 d . . . . .
P6 P 0.74853(3) 0.81255(3) 0.63744(2) 0.01977(7) Uani 1 1 d . . . . .
C19 C 0.84548(14) 0.69946(14) 0.37735(7) 0.0281(3) Uani 1 1 d . . . . .
H19A H 0.8885 0.7377 0.4047 0.034 Uiso 1 1 calc R U . . .
H19B H 0.8179 0.6482 0.4069 0.034 Uiso 1 1 calc R U . . .
C20 C 0.93425(19) 0.62968(19) 0.32618(10) 0.0531(6) Uani 1 1 d . . . . .
H20A H 0.8949 0.5872 0.3003 0.080 Uiso 1 1 calc R U . . .
H20B H 1.0013 0.5782 0.3487 0.080 Uiso 1 1 calc R U . . .
H20C H 0.9637 0.6787 0.2966 0.080 Uiso 1 1 calc R U . . .
C21 C 0.77482(15) 0.88105(14) 0.28380(7) 0.0298(3) Uani 1 1 d . . . . .
H21A H 0.8182 0.8284 0.2489 0.036 Uiso 1 1 calc R U . . .
H21B H 0.7079 0.9374 0.2629 0.036 Uiso 1 1 calc R U . . .
C22 C 0.85907(15) 0.93950(16) 0.31038(9) 0.0365(4) Uani 1 1 d . . . . .
H22A H 0.8847 0.9813 0.2745 0.055 Uiso 1 1 calc R U . . .
H22B H 0.9290 0.8840 0.3281 0.055 Uiso 1 1 calc R U . . .
H22C H 0.8177 0.9908 0.3457 0.055 Uiso 1 1 calc R U . . .
C23 C 0.60833(19) 0.63407(17) 0.32945(9) 0.0426(5) Uani 1 1 d . . . . .
H23A H 0.5647 0.6021 0.2994 0.064 Uiso 1 1 calc R U . . .
H23B H 0.5569 0.6648 0.3683 0.064 Uiso 1 1 calc R U . . .
H23C H 0.6795 0.5760 0.3436 0.064 Uiso 1 1 calc R U . . .
C24 C 0.64522(16) 0.72603(15) 0.29397(8) 0.0322(4) Uani 1 1 d . . . . .
H24A H 0.5739 0.7785 0.2743 0.039 Uiso 1 1 calc R U . . .
H24B H 0.7024 0.6928 0.2572 0.039 Uiso 1 1 calc R U . . .
C25 C 0.14110(13) 0.82558(14) 0.51781(8) 0.0272(3) Uani 1 1 d . . . . .
H25A H 0.1055 0.7666 0.5314 0.033 Uiso 1 1 calc R U . . .
H25B H 0.1092 0.8883 0.5489 0.033 Uiso 1 1 calc R U . . .
C26 C 0.10163(15) 0.86559(17) 0.44845(9) 0.0381(4) Uani 1 1 d . . . . .
H26A H 0.1247 0.8023 0.4181 0.057 Uiso 1 1 calc R U . . .
H26B H 0.1400 0.9210 0.4334 0.057 Uiso 1 1 calc R U . . .
H26C H 0.0148 0.8992 0.4493 0.057 Uiso 1 1 calc R U . . .
C27 C 0.34798(15) 0.65339(14) 0.46816(8) 0.0301(3) Uani 1 1 d . . . . .
H27A H 0.3400 0.6835 0.4224 0.036 Uiso 1 1 calc R U . . .
H27B H 0.4336 0.6139 0.4739 0.036 Uiso 1 1 calc R U . . .
C28 C 0.28014(19) 0.56839(16) 0.47474(11) 0.0471(5) Uani 1 1 d . . . . .
H28A H 0.3142 0.5082 0.4430 0.071 Uiso 1 1 calc R U . . .
H28B H 0.1960 0.6046 0.4657 0.071 Uiso 1 1 calc R U . . .
H28C H 0.2865 0.5377 0.5198 0.071 Uiso 1 1 calc R U . . .
C29 C 0.31093(14) 0.70478(14) 0.60752(8) 0.0279(3) Uani 1 1 d . . . . .
H29A H 0.2814 0.7635 0.6414 0.034 Uiso 1 1 calc R U . . .
H29B H 0.2570 0.6581 0.6095 0.034 Uiso 1 1 calc R U . . .
C30 C 0.43554(16) 0.63265(15) 0.62496(9) 0.0355(4) Uani 1 1 d . . . . .
H30A H 0.4617 0.5687 0.5952 0.053 Uiso 1 1 calc R U . . .
H30B H 0.4340 0.6063 0.6708 0.053 Uiso 1 1 calc R U . . .
H30C H 0.4911 0.6766 0.6201 0.053 Uiso 1 1 calc R U . . .
C31 C 0.81401(14) 0.66326(13) 0.62097(7) 0.0271(3) Uani 1 1 d . . . . .
H31A H 0.8600 0.6275 0.6596 0.033 Uiso 1 1 calc R U . . .
H31B H 0.7487 0.6302 0.6164 0.033 Uiso 1 1 calc R U . . .
C32 C 0.89575(15) 0.63676(15) 0.55901(8) 0.0337(4) Uani 1 1 d . . . . .
H32A H 0.8543 0.6791 0.5214 0.050 Uiso 1 1 calc R U . . .
H32B H 0.9174 0.5570 0.5498 0.050 Uiso 1 1 calc R U . . .
H32C H 0.9681 0.6572 0.5661 0.050 Uiso 1 1 calc R U . . .
C33 C 0.69503(15) 0.80802(15) 0.72390(7) 0.0311(4) Uani 1 1 d . . . . .
H33A H 0.6238 0.7820 0.7248 0.037 Uiso 1 1 calc R U . . .
H33B H 0.7576 0.7527 0.7484 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6631(2) 0.91865(18) 0.75954(9) 0.0480(5) Uani 1 1 d . . . . .
H34A H 0.6016 0.9743 0.7355 0.072 Uiso 1 1 calc R U . . .
H34B H 0.7342 0.9430 0.7616 0.072 Uiso 1 1 calc R U . . .
H34C H 0.6328 0.9101 0.8046 0.072 Uiso 1 1 calc R U . . .
C35 C 0.87815(13) 0.86199(14) 0.64320(7) 0.0264(3) Uani 1 1 d . . . . .
H35A H 0.9129 0.8642 0.5979 0.032 Uiso 1 1 calc R U . . .
H35B H 0.8499 0.9394 0.6596 0.032 Uiso 1 1 calc R U . . .
C36 C 0.97764(16) 0.79516(18) 0.68717(9) 0.0422(5) Uani 1 1 d . . . . .
H36A H 1.0124 0.7201 0.6692 0.063 Uiso 1 1 calc R U . . .
H36B H 0.9449 0.7904 0.7321 0.063 Uiso 1 1 calc R U . . .
H36C H 1.0395 0.8321 0.6884 0.063 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 Cr2 2.5951(3) . ?
Cr1 Cr2 2.5922(3) 2_667 ?
Cr1 Cr3 2.5803(3) 2_667 ?
Cr1 Cr3 2.5766(3) . ?
Cr1 S1 2.3342(4) . ?
Cr1 S2 2.3444(4) 2_667 ?
Cr1 S3 2.3309(4) . ?
Cr1 S4 2.3412(4) . ?
Cr1 P1 2.4212(4) . ?
Cr2 Cr1 2.5922(3) 2_667 ?
Cr2 Cr3 2.5736(3) . ?
Cr2 Cr3 2.5677(3) 2_667 ?
Cr2 S1 2.3399(4) . ?
Cr2 S2 2.3279(4) . ?
Cr2 S3 2.3400(4) 2_667 ?
Cr2 S4 2.3416(4) . ?
Cr2 P2 2.4174(5) . ?
Cr3 Cr1 2.5803(3) 2_667 ?
Cr3 Cr2 2.5678(3) 2_667 ?
Cr3 S1 2.3413(4) 2_667 ?
Cr3 S2 2.3388(4) . ?
Cr3 S3 2.3323(4) . ?
Cr3 S4 2.3401(4) . ?
Cr3 P3 2.4129(4) . ?
S1 Cr3 2.3413(4) 2_667 ?
S2 Cr1 2.3444(4) 2_667 ?
S3 Cr2 2.3400(4) 2_667 ?
P1 C1 1.8333(17) . ?
P1 C3 1.8390(17) . ?
P1 C5 1.8294(17) . ?
P2 C7 1.8292(15) . ?
P2 C9 1.8325(17) . ?
P2 C11 1.8373(16) . ?
P3 C13 1.8315(17) . ?
P3 C15 1.8291(17) . ?
P3 C17 1.8339(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.518(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cr4 Cr5 2.5740(3) . ?
Cr4 Cr5 2.5722(3) 2_676 ?
Cr4 Cr6 2.5770(3) . ?
Cr4 Cr6 2.5890(3) 2_676 ?
Cr4 S5 2.3451(4) . ?
Cr4 S6 2.3362(4) 2_676 ?
Cr4 S7 2.3360(4) . ?
Cr4 S8 2.3355(4) . ?
Cr4 P4 2.4120(4) . ?
Cr5 Cr4 2.5722(3) 2_676 ?
Cr5 Cr6 2.5825(3) . ?
Cr5 Cr6 2.5877(3) 2_676 ?
Cr5 S5 2.3392(4) . ?
Cr5 S6 2.3456(4) . ?
Cr5 S7 2.3374(4) 2_676 ?
Cr5 S8 2.3347(4) . ?
Cr5 P5 2.4163(4) . ?
Cr6 Cr4 2.5890(3) 2_676 ?
Cr6 Cr5 2.5878(3) 2_676 ?
Cr6 S5 2.3430(4) 2_676 ?
Cr6 S6 2.3317(4) . ?
Cr6 S7 2.3305(4) . ?
Cr6 S8 2.3390(4) . ?
Cr6 P6 2.4213(4) . ?
S5 Cr6 2.3431(4) 2_676 ?
S6 Cr4 2.3361(4) 2_676 ?
S7 Cr5 2.3374(4) 2_676 ?
P4 C19 1.8329(15) . ?
P4 C21 1.8327(16) . ?
P4 C24 1.8340(16) . ?
P5 C25 1.8325(15) . ?
P5 C27 1.8334(16) . ?
P5 C29 1.8384(15) . ?
P6 C31 1.8356(16) . ?
P6 C33 1.8390(15) . ?
P6 C35 1.8275(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.523(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.517(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.525(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.518(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.528(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
Cr2 Cr1 Cr2 89.659(10) 2_667 . ?
Cr3 Cr1 Cr2 59.675(9) 2_667 2_667 ?
Cr3 Cr1 Cr2 59.574(9) . 2_667 ?
Cr3 Cr1 Cr2 59.685(9) . . ?
Cr3 Cr1 Cr2 59.488(9) 2_667 . ?
Cr3 Cr1 Cr3 88.975(10) . 2_667 ?
S1 Cr1 Cr2 56.378(11) . . ?
S1 Cr1 Cr2 116.259(13) . 2_667 ?
S1 Cr1 Cr3 115.987(13) . . ?
S1 Cr1 Cr3 56.637(11) . 2_667 ?
S1 Cr1 S2 89.876(15) . 2_667 ?
S1 Cr1 S4 89.502(15) . . ?
S1 Cr1 P1 93.019(14) . . ?
S2 Cr1 Cr2 55.996(11) 2_667 2_667 ?
S2 Cr1 Cr2 115.879(13) 2_667 . ?
S2 Cr1 Cr3 56.464(11) 2_667 2_667 ?
S2 Cr1 Cr3 115.483(13) 2_667 . ?
S2 Cr1 P1 93.618(16) 2_667 . ?
S3 Cr1 Cr2 116.118(13) . . ?
S3 Cr1 Cr2 56.459(11) . 2_667 ?
S3 Cr1 Cr3 116.042(13) . 2_667 ?
S3 Cr1 Cr3 56.484(11) . . ?
S3 Cr1 S1 170.957(16) . . ?
S3 Cr1 S2 89.533(15) . 2_667 ?
S3 Cr1 S4 89.581(14) . . ?
S3 Cr1 P1 96.025(15) . . ?
S4 Cr1 Cr2 116.098(13) . 2_667 ?
S4 Cr1 Cr2 56.353(11) . . ?
S4 Cr1 Cr3 115.758(13) . 2_667 ?
S4 Cr1 Cr3 56.585(11) . . ?
S4 Cr1 S2 170.417(16) . 2_667 ?
S4 Cr1 P1 95.965(16) . . ?
P1 Cr1 Cr2 135.228(15) . 2_667 ?
P1 Cr1 Cr2 135.042(14) . . ?
P1 Cr1 Cr3 133.550(14) . 2_667 ?
P1 Cr1 Cr3 137.474(15) . . ?
Cr1 Cr2 Cr1 90.342(10) 2_667 . ?
Cr3 Cr2 Cr1 59.932(9) . 2_667 ?
Cr3 Cr2 Cr1 59.911(9) 2_667 2_667 ?
Cr3 Cr2 Cr1 59.800(8) . . ?
Cr3 Cr2 Cr1 59.968(9) 2_667 . ?
Cr3 Cr2 Cr3 89.317(10) 2_667 . ?
S1 Cr2 Cr1 116.614(14) . 2_667 ?
S1 Cr2 Cr1 56.170(11) . . ?
S1 Cr2 Cr3 115.894(13) . . ?
S1 Cr2 Cr3 56.762(11) . 2_667 ?
S1 Cr2 S4 89.354(14) . . ?
S1 Cr2 P2 95.825(15) . . ?
S2 Cr2 Cr1 116.500(13) . . ?
S2 Cr2 Cr1 56.606(11) . 2_667 ?
S2 Cr2 Cr3 116.429(13) . 2_667 ?
S2 Cr2 Cr3 56.735(11) . . ?
S2 Cr2 S1 171.326(16) . . ?
S2 Cr2 S3 89.713(15) . 2_667 ?
S2 Cr2 S4 89.508(15) . . ?
S2 Cr2 P2 92.843(15) . . ?
S3 Cr2 Cr1 56.122(11) 2_667 2_667 ?
S3 Cr2 Cr1 116.430(13) 2_667 . ?
S3 Cr2 Cr3 56.519(11) 2_667 2_667 ?
S3 Cr2 Cr3 115.962(13) 2_667 . ?
S3 Cr2 S1 90.073(14) 2_667 . ?
S3 Cr2 S4 171.042(16) 2_667 . ?
S3 Cr2 P2 93.557(15) 2_667 . ?
S4 Cr2 Cr1 56.337(11) . . ?
S4 Cr2 Cr1 116.514(13) . 2_667 ?
S4 Cr2 Cr3 56.624(11) . . ?
S4 Cr2 Cr3 116.221(13) . 2_667 ?
S4 Cr2 P2 95.395(16) . . ?
P2 Cr2 Cr1 133.129(14) . 2_667 ?
P2 Cr2 Cr1 136.528(14) . . ?
P2 Cr2 Cr3 135.108(14) . . ?
P2 Cr2 Cr3 135.526(14) . 2_667 ?
Cr1 Cr3 Cr1 91.025(10) . 2_667 ?
Cr2 Cr3 Cr1 60.544(9) 2_667 2_667 ?
Cr2 Cr3 Cr1 60.515(8) . . ?
Cr2 Cr3 Cr1 60.515(9) 2_667 . ?
Cr2 Cr3 Cr1 60.392(9) . 2_667 ?
Cr2 Cr3 Cr2 90.682(10) 2_667 . ?
S1 Cr3 Cr1 117.166(13) 2_667 . ?
S1 Cr3 Cr1 56.373(11) 2_667 2_667 ?
S1 Cr3 Cr2 56.711(11) 2_667 2_667 ?
S1 Cr3 Cr2 116.712(14) 2_667 . ?
S1 Cr3 P3 93.104(15) 2_667 . ?
S2 Cr3 Cr1 56.669(12) . 2_667 ?
S2 Cr3 Cr1 116.809(13) . . ?
S2 Cr3 Cr2 56.328(11) . . ?
S2 Cr3 Cr2 117.137(14) . 2_667 ?
S2 Cr3 S1 89.835(15) . 2_667 ?
S2 Cr3 S4 89.280(15) . . ?
S2 Cr3 P3 96.338(15) . . ?
S3 Cr3 Cr1 56.432(11) . . ?
S3 Cr3 Cr1 117.292(14) . 2_667 ?
S3 Cr3 Cr2 116.895(13) . . ?
S3 Cr3 Cr2 56.806(11) . 2_667 ?
S3 Cr3 S1 90.227(15) . 2_667 ?
S3 Cr3 S2 172.086(16) . . ?
S3 Cr3 S4 89.573(14) . . ?
S3 Cr3 P3 91.561(15) . . ?
S4 Cr3 Cr1 56.625(11) . . ?
S4 Cr3 Cr1 117.031(13) . 2_667 ?
S4 Cr3 Cr2 56.681(11) . . ?
S4 Cr3 Cr2 117.079(13) . 2_667 ?
S4 Cr3 S1 172.103(16) . 2_667 ?
S4 Cr3 P3 94.793(15) . . ?
P3 Cr3 Cr1 135.452(14) . 2_667 ?
P3 Cr3 Cr1 133.437(14) . . ?
P3 Cr3 Cr2 132.332(14) . 2_667 ?
P3 Cr3 Cr2 136.969(14) . . ?
Cr1 S1 Cr2 67.451(12) . . ?
Cr1 S1 Cr3 66.990(12) . 2_667 ?
Cr2 S1 Cr3 66.530(12) . 2_667 ?
Cr2 S2 Cr1 67.395(12) . 2_667 ?
Cr2 S2 Cr3 66.937(12) . . ?
Cr3 S2 Cr1 66.867(12) . 2_667 ?
Cr1 S3 Cr2 67.418(12) . 2_667 ?
Cr1 S3 Cr3 67.084(12) . . ?
Cr3 S3 Cr2 66.676(12) . 2_667 ?
Cr1 S4 Cr2 67.309(13) . . ?
Cr3 S4 Cr1 66.790(12) . . ?
Cr3 S4 Cr2 66.695(12) . . ?
C1 P1 Cr1 114.84(5) . . ?
C1 P1 C3 103.61(8) . . ?
C3 P1 Cr1 114.87(6) . . ?
C5 P1 Cr1 117.15(6) . . ?
C5 P1 C1 103.88(9) . . ?
C5 P1 C3 100.52(8) . . ?
C7 P2 Cr2 115.68(6) . . ?
C7 P2 C9 100.50(8) . . ?
C7 P2 C11 103.75(8) . . ?
C9 P2 Cr2 115.83(6) . . ?
C9 P2 C11 103.93(8) . . ?
C11 P2 Cr2 115.22(5) . . ?
C13 P3 Cr3 112.40(5) . . ?
C13 P3 C17 104.94(8) . . ?
C15 P3 Cr3 117.21(6) . . ?
C15 P3 C13 104.71(9) . . ?
C15 P3 C17 99.41(8) . . ?
C17 P3 Cr3 116.49(6) . . ?
P1 C1 H1A 108.1 . . ?
P1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 P1 116.90(13) . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 108.8 . . ?
P1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 P1 113.59(12) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 108.9 . . ?
P1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 P1 113.58(13) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C7 H7A 108.9 . . ?
P2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 P2 113.38(11) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 H9A 108.6 . . ?
P2 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 P2 114.61(13) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 107.9 . . ?
P2 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C12 C11 P2 117.59(12) . . ?
C12 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13A 107.7 . . ?
P3 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C14 C13 P3 118.37(13) . . ?
C14 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 108.8 . . ?
P3 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 P3 113.83(13) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P3 C17 H17A 108.5 . . ?
P3 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 P3 115.12(11) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cr5 Cr4 Cr5 90.094(10) 2_676 . ?
Cr5 Cr4 Cr6 60.340(8) 2_676 . ?
Cr5 Cr4 Cr6 60.179(8) . . ?
Cr5 Cr4 Cr6 60.159(9) . 2_676 ?
Cr5 Cr4 Cr6 60.044(8) 2_676 2_676 ?
Cr6 Cr4 Cr6 90.531(10) . 2_676 ?
S5 Cr4 Cr5 116.423(13) . 2_676 ?
S5 Cr4 Cr5 56.559(10) . . ?
S5 Cr4 Cr6 56.442(11) . 2_676 ?
S5 Cr4 Cr6 116.687(13) . . ?
S5 Cr4 P4 97.480(15) . . ?
S6 Cr4 Cr5 56.849(11) 2_676 2_676 ?
S6 Cr4 Cr5 116.347(13) 2_676 . ?
S6 Cr4 Cr6 56.233(11) 2_676 2_676 ?
S6 Cr4 Cr6 117.124(13) 2_676 . ?
S6 Cr4 S5 89.149(14) 2_676 . ?
S6 Cr4 P4 94.237(14) 2_676 . ?
S7 Cr4 Cr5 56.634(11) . 2_676 ?
S7 Cr4 Cr5 116.484(12) . . ?
S7 Cr4 Cr6 56.378(10) . . ?
S7 Cr4 Cr6 116.618(13) . 2_676 ?
S7 Cr4 S5 171.472(15) . . ?
S7 Cr4 S6 90.243(14) . 2_676 ?
S7 Cr4 P4 91.048(14) . . ?
S8 Cr4 Cr5 116.870(12) . 2_676 ?
S8 Cr4 Cr5 56.541(11) . . ?
S8 Cr4 Cr6 56.610(11) . . ?
S8 Cr4 Cr6 116.656(13) . 2_676 ?
S8 Cr4 S5 89.523(14) . . ?
S8 Cr4 S6 171.755(15) . 2_676 ?
S8 Cr4 S7 89.864(14) . . ?
S8 Cr4 P4 94.004(15) . . ?
P4 Cr4 Cr5 132.693(14) . 2_676 ?
P4 Cr4 Cr5 137.123(14) . . ?
P4 Cr4 Cr6 137.094(13) . 2_676 ?
P4 Cr4 Cr6 132.291(14) . . ?
Cr4 Cr5 Cr4 89.908(10) 2_676 . ?
Cr4 Cr5 Cr6 59.924(9) 2_676 2_676 ?
Cr4 Cr5 Cr6 59.968(8) . . ?
Cr4 Cr5 Cr6 60.300(9) 2_676 . ?
Cr4 Cr5 Cr6 60.208(9) . 2_676 ?
Cr6 Cr5 Cr6 90.438(10) . 2_676 ?
S5 Cr5 Cr4 116.382(13) . 2_676 ?
S5 Cr5 Cr4 56.779(10) . . ?
S5 Cr5 Cr6 56.521(11) . 2_676 ?
S5 Cr5 Cr6 116.696(12) . . ?
S5 Cr5 S6 171.277(16) . . ?
S5 Cr5 P5 94.743(14) . . ?
S6 Cr5 Cr4 116.118(13) . . ?
S6 Cr5 Cr4 56.498(11) . 2_676 ?
S6 Cr5 Cr6 116.356(13) . 2_676 ?
S6 Cr5 Cr6 56.230(10) . . ?
S6 Cr5 P5 93.978(14) . . ?
S7 Cr5 Cr4 116.352(13) 2_676 . ?
S7 Cr5 Cr4 56.582(11) 2_676 2_676 ?
S7 Cr5 Cr6 116.822(13) 2_676 . ?
S7 Cr5 Cr6 56.207(11) 2_676 2_676 ?
S7 Cr5 S5 89.341(14) 2_676 . ?
S7 Cr5 S6 89.978(14) 2_676 . ?
S7 Cr5 P5 95.746(14) 2_676 . ?
S8 Cr5 Cr4 116.762(13) . 2_676 ?
S8 Cr5 Cr4 56.568(11) . . ?
S8 Cr5 Cr6 56.537(11) . . ?
S8 Cr5 Cr6 116.733(13) . 2_676 ?
S8 Cr5 S5 89.685(14) . . ?
S8 Cr5 S6 89.718(14) . . ?
S8 Cr5 S7 171.585(15) . 2_676 ?
S8 Cr5 P5 92.665(14) . . ?
P5 Cr5 Cr4 134.413(14) . . ?
P5 Cr5 Cr4 135.646(13) . 2_676 ?
P5 Cr5 Cr6 133.331(13) . . ?
P5 Cr5 Cr6 136.225(13) . 2_676 ?
Cr4 Cr6 Cr4 89.469(10) . 2_676 ?
Cr4 Cr6 Cr5 59.738(8) . 2_676 ?
Cr4 Cr6 Cr5 59.852(8) . . ?
Cr5 Cr6 Cr4 59.634(9) 2_676 2_676 ?
Cr5 Cr6 Cr4 59.653(8) . 2_676 ?
Cr5 Cr6 Cr5 89.560(10) . 2_676 ?
S5 Cr6 Cr4 116.056(13) 2_676 . ?
S5 Cr6 Cr4 56.518(11) 2_676 2_676 ?
S5 Cr6 Cr5 56.381(11) 2_676 2_676 ?
S5 Cr6 Cr5 116.108(13) 2_676 . ?
S5 Cr6 P6 94.058(14) 2_676 . ?
S6 Cr6 Cr4 116.516(12) . . ?
S6 Cr6 Cr4 56.395(11) . 2_676 ?
S6 Cr6 Cr5 115.985(13) . 2_676 ?
S6 Cr6 Cr5 56.745(10) . . ?
S6 Cr6 S5 89.309(14) . 2_676 ?
S6 Cr6 S8 89.954(14) . . ?
S6 Cr6 P6 94.776(14) . . ?
S7 Cr6 Cr4 56.582(10) . . ?
S7 Cr6 Cr4 116.032(13) . 2_676 ?
S7 Cr6 Cr5 116.361(12) . . ?
S7 Cr6 Cr5 56.460(11) . 2_676 ?
S7 Cr6 S5 89.415(14) . 2_676 ?
S7 Cr6 S6 171.145(15) . . ?
S7 Cr6 S8 89.912(14) . . ?
S7 Cr6 P6 94.055(14) . . ?
S8 Cr6 Cr4 115.958(12) . 2_676 ?
S8 Cr6 Cr4 56.479(11) . . ?
S8 Cr6 Cr5 56.379(10) . . ?
S8 Cr6 Cr5 116.137(12) . 2_676 ?
S8 Cr6 S5 170.837(15) . 2_676 ?
S8 Cr6 P6 95.104(15) . . ?
P6 Cr6 Cr4 135.248(13) . 2_676 ?
P6 Cr6 Cr4 135.276(14) . . ?
P6 Cr6 Cr5 134.613(14) . 2_676 ?
P6 Cr6 Cr5 135.827(14) . . ?
Cr5 S5 Cr4 66.662(11) . . ?
Cr5 S5 Cr6 67.099(12) . 2_676 ?
Cr6 S5 Cr4 67.041(12) 2_676 . ?
Cr4 S6 Cr5 66.652(12) 2_676 . ?
Cr6 S6 Cr4 67.373(12) . 2_676 ?
Cr6 S6 Cr5 67.025(11) . . ?
Cr4 S7 Cr5 66.785(12) . 2_676 ?
Cr6 S7 Cr4 67.039(11) . . ?
Cr6 S7 Cr5 67.335(12) . 2_676 ?
Cr4 S8 Cr6 66.911(12) . . ?
Cr5 S8 Cr4 66.891(12) . . ?
Cr5 S8 Cr6 67.084(12) . . ?
C19 P4 Cr4 113.45(5) . . ?
C19 P4 C24 104.13(8) . . ?
C21 P4 Cr4 115.89(6) . . ?
C21 P4 C19 103.88(8) . . ?
C21 P4 C24 100.90(8) . . ?
C24 P4 Cr4 116.82(6) . . ?
C25 P5 Cr5 116.61(5) . . ?
C25 P5 C27 103.67(8) . . ?
C25 P5 C29 100.47(7) . . ?
C27 P5 Cr5 114.85(5) . . ?
C27 P5 C29 103.76(8) . . ?
C29 P5 Cr5 115.52(5) . . ?
C31 P6 Cr6 116.49(5) . . ?
C31 P6 C33 100.34(8) . . ?
C33 P6 Cr6 117.45(6) . . ?
C35 P6 Cr6 112.97(5) . . ?
C35 P6 C31 103.71(8) . . ?
C35 P6 C33 103.98(8) . . ?
P4 C19 H19A 108.0 . . ?
P4 C19 H19B 108.0 . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 P4 117.31(12) . . ?
C20 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P4 C21 H21A 108.6 . . ?
P4 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 P4 114.48(11) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
P4 C24 H24A 108.6 . . ?
P4 C24 H24B 108.6 . . ?
C23 C24 P4 114.73(12) . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
P5 C25 H25A 108.6 . . ?
P5 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 P5 114.45(11) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P5 C27 H27A 108.0 . . ?
P5 C27 H27B 108.0 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 P5 117.03(12) . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P5 C29 H29A 108.7 . . ?
P5 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 P5 114.31(11) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P6 C31 H31A 108.7 . . ?
P6 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 P6 114.22(11) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P6 C33 H33A 108.7 . . ?
P6 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 P6 114.38(12) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P6 C35 H35A 108.0 . . ?
P6 C35 H35B 108.0 . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 P6 117.09(12) . . ?
C36 C35 H35A 108.0 . . ?
C36 C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Cr1 P1 C1 C2 177.94(14) . . . . ?
Cr1 P1 C3 C4 -67.51(15) . . . . ?
Cr1 P1 C5 C6 64.10(15) . . . . ?
Cr2 P2 C7 C8 63.20(14) . . . . ?
Cr2 P2 C9 C10 -65.77(15) . . . . ?
Cr2 P2 C11 C12 178.57(12) . . . . ?
Cr3 P3 C13 C14 -179.18(14) . . . . ?
Cr3 P3 C15 C16 65.15(16) . . . . ?
Cr3 P3 C17 C18 -64.98(14) . . . . ?
C1 P1 C3 C4 58.56(15) . . . . ?
C1 P1 C5 C6 -63.72(15) . . . . ?
C3 P1 C1 C2 51.85(17) . . . . ?
C3 P1 C5 C6 -170.73(14) . . . . ?
C5 P1 C1 C2 -52.82(18) . . . . ?
C5 P1 C3 C4 165.79(14) . . . . ?
C7 P2 C9 C10 168.82(14) . . . . ?
C7 P2 C11 C12 -53.96(16) . . . . ?
C9 P2 C7 C8 -171.28(13) . . . . ?
C9 P2 C11 C12 50.76(16) . . . . ?
C11 P2 C7 C8 -63.98(14) . . . . ?
C11 P2 C9 C10 61.66(16) . . . . ?
C13 P3 C15 C16 -60.15(16) . . . . ?
C13 P3 C17 C18 60.02(15) . . . . ?
C15 P3 C13 C14 -50.90(17) . . . . ?
C15 P3 C17 C18 168.11(14) . . . . ?
C17 P3 C13 C14 53.28(18) . . . . ?
C17 P3 C15 C16 -168.44(15) . . . . ?
Cr4 P4 C19 C20 -176.54(14) . . . . ?
Cr4 P4 C21 C22 63.75(14) . . . . ?
Cr4 P4 C24 C23 -65.99(15) . . . . ?
Cr5 P5 C25 C26 66.67(13) . . . . ?
Cr5 P5 C27 C28 -179.17(13) . . . . ?
Cr5 P5 C29 C30 -63.68(14) . . . . ?
Cr6 P6 C31 C32 67.21(13) . . . . ?
Cr6 P6 C33 C34 -67.50(15) . . . . ?
Cr6 P6 C35 C36 -175.36(12) . . . . ?
C19 P4 C21 C22 -61.39(14) . . . . ?
C19 P4 C24 C23 59.96(15) . . . . ?
C21 P4 C19 C20 -49.85(17) . . . . ?
C21 P4 C24 C23 167.45(14) . . . . ?
C24 P4 C19 C20 55.40(17) . . . . ?
C24 P4 C21 C22 -169.07(13) . . . . ?
C25 P5 C27 C28 -50.80(16) . . . . ?
C25 P5 C29 C30 169.94(13) . . . . ?
C27 P5 C25 C26 -60.61(14) . . . . ?
C27 P5 C29 C30 62.92(14) . . . . ?
C29 P5 C25 C26 -167.69(13) . . . . ?
C29 P5 C27 C28 53.80(16) . . . . ?
C31 P6 C33 C34 165.21(14) . . . . ?
C31 P6 C35 C36 -48.33(14) . . . . ?
C33 P6 C31 C32 -164.87(12) . . . . ?
C33 P6 C35 C36 56.22(15) . . . . ?
C35 P6 C31 C32 -57.57(13) . . . . ?
C35 P6 C33 C34 58.13(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_p-1-180k
_database_code_depnum_ccdc_archive 'CCDC 2172336'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North, Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_p-1-180k            
;
PROBLEM: Hirshfeld Test Diff (M-X)  Se7      --Cr5      .       11.5 s.u.
RESPONSE: Probably reasoned by the applied absorption correction
;
_vrf_PLAT232_p-1-180k_2          
;
PROBLEM: Hirshfeld Test Diff (M-X)  Se7      --Cr6      .       11.2 s.u.
RESPONSE: Probably reasoned by the applied absorption correction
;
_vrf_PLAT232_p-1-180k_3          
;
PROBLEM: Hirshfeld Test Diff (M-X)  Se7      --Cr4_b    .       13.2 s.u.
RESPONSE: Probably reasoned by the applied absorption correction
;
_vrf_PLAT042_p-1-180k            
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: the asymmetric unit contains two independent halfs of the complete cluster molecule
;
_vrf_PLAT341_p-1-180k            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00772 Ang.
RESPONSE: not serious
;
_vrf_PLAT906_p-1-180k            
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.236 Check
RESPONSE: no clear explanation
;
_vrf_PLAT911_p-1-180k            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: Probably obscured by the beamstop
;
_vrf_PLAT972_p-1-180k            
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From Se5            -1.69 eA-3
RESPONSE: Probably reasoned by the applied absorption correction
;
# Added during the CSD deposition process: Thursday 12 May 2022 09:56 AM
# end Validation Reply Form

_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C18 H45 Cr3 P3 Se4)'
_chemical_formula_sum            'C36 H90 Cr6 P6 Se8'
_chemical_formula_weight         1652.57
_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'
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'
Se Se -0.0929 2.2259 '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                   11.9406(5)
_cell_length_b                   12.7868(5)
_cell_length_c                   20.2165(8)
_cell_angle_alpha                88.733(3)
_cell_angle_beta                 87.029(3)
_cell_angle_gamma                71.591(3)
_cell_volume                     2924.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18816
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      1.68
_shelx_estimated_absorpt_T_max   0.316
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    6.243
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Koziskova, J.; Hahn, F.; Richter, J.; Kozisek, J. Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II), Acta Chim. Slov., 2016, 9(2), 136-140.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28731
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.796
_diffrn_reflns_theta_min         1.678
_diffrn_ambient_temperature      180
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9978
_reflns_number_total             12345
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         12345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,
 H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B),
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B),
  C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_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
C1 C 0.7153(4) 0.2280(4) 0.8035(2) 0.0257(10) Uani 1 1 d . . . . .
H1A H 0.7121 0.1730 0.8383 0.031 Uiso 1 1 calc R U . . .
H1B H 0.6351 0.2577 0.7864 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7987(5) 0.1673(5) 0.7470(3) 0.0446(15) Uani 1 1 d . . . . .
H2A H 0.8081 0.2207 0.7134 0.067 Uiso 1 1 calc R U . . .
H2B H 0.7657 0.1150 0.7271 0.067 Uiso 1 1 calc R U . . .
H2C H 0.8759 0.1273 0.7643 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7644(4) 0.4291(4) 0.7723(3) 0.0311(11) Uani 1 1 d . . . . .
H3A H 0.7852 0.4924 0.7892 0.037 Uiso 1 1 calc R U . . .
H3B H 0.8308 0.3868 0.7425 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6547(5) 0.4733(5) 0.7322(3) 0.0378(13) Uani 1 1 d . . . . .
H4A H 0.6669 0.5265 0.6992 0.057 Uiso 1 1 calc R U . . .
H4B H 0.5865 0.5096 0.7618 0.057 Uiso 1 1 calc R U . . .
H4C H 0.6400 0.4121 0.7096 0.057 Uiso 1 1 calc R U . . .
C5 C 0.9045(4) 0.2798(4) 0.8620(3) 0.0282(11) Uani 1 1 d . . . . .
H5A H 0.9514 0.2529 0.8204 0.034 Uiso 1 1 calc R U . . .
H5B H 0.9325 0.3382 0.8798 0.034 Uiso 1 1 calc R U . . .
C6 C 0.9278(5) 0.1843(5) 0.9119(3) 0.0395(13) Uani 1 1 d . . . . .
H6A H 0.9009 0.1258 0.8947 0.059 Uiso 1 1 calc R U . . .
H6B H 0.8848 0.2108 0.9540 0.059 Uiso 1 1 calc R U . . .
H6C H 1.0127 0.1553 0.9191 0.059 Uiso 1 1 calc R U . . .
C7 C 0.8554(4) 0.1944(4) 1.1034(2) 0.0251(10) Uani 1 1 d . . . . .
H7A H 0.8329 0.1503 1.0699 0.030 Uiso 1 1 calc R U . . .
H7B H 0.8984 0.2396 1.0795 0.030 Uiso 1 1 calc R U . . .
C8 C 0.9404(5) 0.1152(5) 1.1488(3) 0.0445(15) Uani 1 1 d . . . . .
H8A H 1.0112 0.0728 1.1229 0.067 Uiso 1 1 calc R U . . .
H8B H 0.9021 0.0648 1.1699 0.067 Uiso 1 1 calc R U . . .
H8C H 0.9629 0.1570 1.1830 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7698(4) 0.3563(4) 1.2079(2) 0.0209(9) Uani 1 1 d . . . . .
H9A H 0.6997 0.4071 1.2315 0.025 Uiso 1 1 calc R U . . .
H9B H 0.8106 0.2993 1.2400 0.025 Uiso 1 1 calc R U . . .
C10 C 0.8526(4) 0.4212(4) 1.1856(3) 0.0296(11) Uani 1 1 d . . . . .
H10A H 0.8136 0.4781 1.1537 0.044 Uiso 1 1 calc R U . . .
H10B H 0.9251 0.3711 1.1648 0.044 Uiso 1 1 calc R U . . .
H10C H 0.8723 0.4560 1.2241 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6563(4) 0.1986(4) 1.1936(3) 0.0278(11) Uani 1 1 d . . . . .
H11A H 0.7136 0.1621 1.2272 0.033 Uiso 1 1 calc R U . . .
H11B H 0.5835 0.2447 1.2174 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6268(5) 0.1107(5) 1.1554(3) 0.0425(15) Uani 1 1 d . . . . .
H12A H 0.5717 0.1458 1.1212 0.064 Uiso 1 1 calc R U . . .
H12B H 0.5903 0.0688 1.1858 0.064 Uiso 1 1 calc R U . . .
H12C H 0.6994 0.0608 1.1345 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3185(4) 0.2067(4) 0.8955(2) 0.0254(10) Uani 1 1 d . . . . .
H13A H 0.2649 0.1614 0.8960 0.031 Uiso 1 1 calc R U . . .
H13B H 0.2904 0.2665 0.8626 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4424(5) 0.1351(4) 0.8737(3) 0.0327(12) Uani 1 1 d . . . . .
H14A H 0.4426 0.1115 0.8279 0.049 Uiso 1 1 calc R U . . .
H14B H 0.4670 0.0702 0.9027 0.049 Uiso 1 1 calc R U . . .
H14C H 0.4975 0.1776 0.8765 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3513(4) 0.1484(4) 1.0337(2) 0.0245(10) Uani 1 1 d . . . . .
H15A H 0.4361 0.1081 1.0248 0.029 Uiso 1 1 calc R U . . .
H15B H 0.3422 0.1758 1.0797 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2823(5) 0.0661(4) 1.0297(3) 0.0375(13) Uani 1 1 d . . . . .
H16A H 0.2919 0.0363 0.9848 0.056 Uiso 1 1 calc R U . . .
H16B H 0.1984 0.1036 1.0405 0.056 Uiso 1 1 calc R U . . .
H16C H 0.3126 0.0058 1.0613 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1480(4) 0.3232(4) 0.9913(3) 0.0302(11) Uani 1 1 d . . . . .
H17A H 0.1176 0.3869 0.9612 0.036 Uiso 1 1 calc R U . . .
H17B H 0.1133 0.2659 0.9791 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1065(4) 0.3592(5) 1.0606(3) 0.0386(14) Uani 1 1 d . . . . .
H18A H 0.0206 0.3946 1.0625 0.058 Uiso 1 1 calc R U . . .
H18B H 0.1450 0.4117 1.0746 0.058 Uiso 1 1 calc R U . . .
H18C H 0.1265 0.2949 1.0902 0.058 Uiso 1 1 calc R U . . .
Cr1 Cr 0.61161(5) 0.42938(5) 0.93192(3) 0.01176(13) Uani 1 1 d . . . . .
Cr2 Cr 0.59216(5) 0.40681(5) 1.06288(3) 0.01122(13) Uani 1 1 d . . . . .
Cr3 Cr 0.41753(5) 0.39760(5) 0.98908(3) 0.01146(13) Uani 1 1 d . . . . .
P1 P 0.74894(9) 0.34030(9) 0.84274(6) 0.0189(2) Uani 1 1 d . . . . .
P2 P 0.71866(9) 0.28861(9) 1.14193(5) 0.0157(2) Uani 1 1 d . . . . .
P3 P 0.30935(9) 0.26824(9) 0.97756(6) 0.0166(2) Uani 1 1 d . . . . .
Se1 Se 0.61183(3) 0.25566(3) 0.98600(2) 0.01441(9) Uani 1 1 d . . . . .
Se2 Se 0.76201(3) 0.44269(3) 1.00578(2) 0.01504(9) Uani 1 1 d . . . . .
Se3 Se 0.40786(4) 0.38425(3) 1.10986(2) 0.01671(9) Uani 1 1 d . . . . .
Se4 Se 0.44190(3) 0.42808(3) 0.86972(2) 0.01515(9) Uani 1 1 d . . . . .
C19 C 0.3474(4) 0.6560(4) 0.4667(2) 0.0238(10) Uani 1 1 d . . . . .
H19A H 0.3415 0.6860 0.4210 0.029 Uiso 1 1 calc R U . . .
H19B H 0.4318 0.6153 0.4731 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2781(5) 0.5734(4) 0.4727(3) 0.0406(14) Uani 1 1 d . . . . .
H20A H 0.3069 0.5178 0.4379 0.061 Uiso 1 1 calc R U . . .
H20B H 0.1940 0.6124 0.4677 0.061 Uiso 1 1 calc R U . . .
H20C H 0.2892 0.5374 0.5162 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3061(4) 0.7053(4) 0.6058(2) 0.0221(9) Uani 1 1 d . . . . .
H21A H 0.2757 0.7631 0.6398 0.026 Uiso 1 1 calc R U . . .
H21B H 0.2522 0.6601 0.6068 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4288(4) 0.6318(4) 0.6241(3) 0.0299(11) Uani 1 1 d . . . . .
H22A H 0.4569 0.5703 0.5930 0.045 Uiso 1 1 calc R U . . .
H22B H 0.4244 0.6029 0.6692 0.045 Uiso 1 1 calc R U . . .
H22C H 0.4836 0.6750 0.6219 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1417(4) 0.8271(4) 0.5156(3) 0.0225(10) Uani 1 1 d . . . . .
H23A H 0.1062 0.7689 0.5286 0.027 Uiso 1 1 calc R U . . .
H23B H 0.1089 0.8890 0.5469 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1047(4) 0.8676(5) 0.4464(3) 0.0337(12) Uani 1 1 d . . . . .
H24A H 0.1294 0.8054 0.4156 0.051 Uiso 1 1 calc R U . . .
H24B H 0.1422 0.9229 0.4321 0.051 Uiso 1 1 calc R U . . .
H24C H 0.0186 0.9007 0.4467 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6505(5) 0.7216(4) 0.2928(2) 0.0270(10) Uani 1 1 d . . . . .
H25A H 0.5805 0.7738 0.2727 0.032 Uiso 1 1 calc R U . . .
H25B H 0.7082 0.6878 0.2563 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6132(5) 0.6319(4) 0.3281(3) 0.0358(12) Uani 1 1 d . . . . .
H26A H 0.5772 0.5960 0.2968 0.054 Uiso 1 1 calc R U . . .
H26B H 0.5556 0.6642 0.3643 0.054 Uiso 1 1 calc R U . . .
H26C H 0.6825 0.5773 0.3462 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8467(4) 0.6939(4) 0.3754(2) 0.0213(9) Uani 1 1 d . . . . .
H27A H 0.8916 0.7311 0.4008 0.026 Uiso 1 1 calc R U . . .
H27B H 0.8189 0.6458 0.4067 0.026 Uiso 1 1 calc R U . . .
C28 C 0.9315(5) 0.6207(5) 0.3239(3) 0.0459(16) Uani 1 1 d . . . . .
H28A H 0.9564 0.6669 0.2907 0.069 Uiso 1 1 calc R U . . .
H28B H 0.8917 0.5754 0.3022 0.069 Uiso 1 1 calc R U . . .
H28C H 1.0009 0.5728 0.3456 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7792(4) 0.8715(4) 0.2805(2) 0.0243(10) Uani 1 1 d . . . . .
H29A H 0.8222 0.8175 0.2462 0.029 Uiso 1 1 calc R U . . .
H29B H 0.7135 0.9273 0.2591 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8636(4) 0.9287(4) 0.3057(3) 0.0318(12) Uani 1 1 d . . . . .
H30A H 0.8898 0.9681 0.2690 0.048 Uiso 1 1 calc R U . . .
H30B H 0.9323 0.8735 0.3239 0.048 Uiso 1 1 calc R U . . .
H30C H 0.8226 0.9813 0.3404 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3045(4) 1.1993(4) 0.2749(2) 0.0287(11) Uani 1 1 d . . . . .
H31A H 0.2417 1.2543 0.2509 0.034 Uiso 1 1 calc R U . . .
H31B H 0.3736 1.2264 0.2747 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3400(6) 1.0907(5) 0.2373(3) 0.0434(14) Uani 1 1 d . . . . .
H32A H 0.3693 1.1018 0.1924 0.065 Uiso 1 1 calc R U . . .
H32B H 0.2713 1.0650 0.2350 0.065 Uiso 1 1 calc R U . . .
H32C H 0.4024 1.0355 0.2604 0.065 Uiso 1 1 calc R U . . .
C33 C 0.1828(4) 1.3378(4) 0.3790(2) 0.0237(10) Uani 1 1 d . . . . .
H33A H 0.2465 1.3709 0.3841 0.028 Uiso 1 1 calc R U . . .
H33B H 0.1382 1.3736 0.3402 0.028 Uiso 1 1 calc R U . . .
C34 C 0.1004(4) 1.3640(4) 0.4399(3) 0.0303(11) Uani 1 1 d . . . . .
H34A H 0.0302 1.3426 0.4326 0.046 Uiso 1 1 calc R U . . .
H34B H 0.0766 1.4433 0.4487 0.046 Uiso 1 1 calc R U . . .
H34C H 0.1410 1.3232 0.4780 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1243(4) 1.1407(4) 0.3543(2) 0.0218(9) Uani 1 1 d . . . . .
H35A H 0.1539 1.0642 0.3375 0.026 Uiso 1 1 calc R U . . .
H35B H 0.0885 1.1378 0.3993 0.026 Uiso 1 1 calc R U . . .
C36 C 0.0274(5) 1.2075(5) 0.3100(3) 0.0393(13) Uani 1 1 d . . . . .
H36A H 0.0603 1.2088 0.2647 0.059 Uiso 1 1 calc R U . . .
H36B H -0.0049 1.2831 0.3267 0.059 Uiso 1 1 calc R U . . .
H36C H -0.0358 1.1737 0.3102 0.059 Uiso 1 1 calc R U . . .
Cr4 Cr 0.41078(5) 0.90177(5) 0.51080(3) 0.00977(12) Uani 1 1 d . . . . .
Cr5 Cr 0.59056(5) 0.91284(5) 0.43046(3) 0.00972(12) Uani 1 1 d . . . . .
Cr6 Cr 0.39169(5) 1.08453(5) 0.43876(3) 0.00984(13) Uani 1 1 d . . . . .
P4 P 0.30151(9) 0.77202(8) 0.52428(6) 0.0148(2) Uani 1 1 d . . . . .
P5 P 0.71664(9) 0.79967(9) 0.34478(5) 0.0151(2) Uani 1 1 d . . . . .
P6 P 0.25100(9) 1.19048(9) 0.36126(5) 0.0156(2) Uani 1 1 d . . . . .
Se5 Se 0.40258(3) 0.90751(3) 0.38964(2) 0.01373(9) Uani 1 1 d . . . . .
Se6 Se 0.59917(3) 0.75343(3) 0.50166(2) 0.01248(9) Uani 1 1 d . . . . .
Se7 Se 0.56527(3) 1.08599(3) 0.36988(2) 0.01515(9) Uani 1 1 d . . . . .
Se8 Se 0.23686(3) 1.06652(3) 0.51786(2) 0.01275(9) 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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(7) . ?
C1 P1 1.817(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(7) . ?
C3 P1 1.840(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.533(8) . ?
C5 P1 1.831(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(7) . ?
C7 P2 1.841(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(6) . ?
C9 P2 1.835(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(8) . ?
C11 P2 1.838(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(7) . ?
C13 P3 1.834(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.533(6) . ?
C15 P3 1.840(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.495(8) . ?
C17 P3 1.838(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cr1 Cr2 2.6630(9) . ?
Cr1 Cr2 2.6614(9) 2_667 ?
Cr1 Cr3 2.6773(8) . ?
Cr1 Cr3 2.6794(9) 2_667 ?
Cr1 P1 2.4168(13) . ?
Cr1 Se1 2.4534(7) . ?
Cr1 Se2 2.4425(8) . ?
Cr1 Se3 2.4552(7) 2_667 ?
Cr1 Se4 2.4443(7) . ?
Cr2 Cr1 2.6613(9) 2_667 ?
Cr2 Cr3 2.6619(8) 2_667 ?
Cr2 Cr3 2.6596(9) . ?
Cr2 P2 2.4128(12) . ?
Cr2 Se1 2.4525(7) . ?
Cr2 Se2 2.4450(7) . ?
Cr2 Se3 2.4495(7) . ?
Cr2 Se4 2.4509(7) 2_667 ?
Cr3 Cr1 2.6793(9) 2_667 ?
Cr3 Cr2 2.6618(8) 2_667 ?
Cr3 P3 2.4200(12) . ?
Cr3 Se1 2.4518(7) . ?
Cr3 Se2 2.4491(7) 2_667 ?
Cr3 Se3 2.4434(8) . ?
Cr3 Se4 2.4529(7) . ?
Se2 Cr3 2.4491(7) 2_667 ?
Se3 Cr1 2.4552(7) 2_667 ?
Se4 Cr2 2.4509(7) 2_667 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.533(6) . ?
C19 P4 1.831(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.529(7) . ?
C21 P4 1.834(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(7) . ?
C23 P4 1.830(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(7) . ?
C25 P5 1.831(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.524(6) . ?
C27 P5 1.833(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.532(7) . ?
C29 P5 1.836(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(8) . ?
C31 P6 1.842(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.512(6) . ?
C33 P6 1.836(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.524(6) . ?
C35 P6 1.829(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cr4 Cr5 2.6621(8) . ?
Cr4 Cr5 2.6699(9) 2_676 ?
Cr4 Cr6 2.6742(9) 2_676 ?
Cr4 Cr6 2.6798(8) . ?
Cr4 P4 2.4165(11) . ?
Cr4 Se5 2.4550(7) . ?
Cr4 Se6 2.4433(7) . ?
Cr4 Se7 2.4579(8) 2_676 ?
Cr4 Se8 2.4476(7) . ?
Cr5 Cr4 2.6698(9) 2_676 ?
Cr5 Cr6 2.6650(9) 2_676 ?
Cr5 Cr6 2.6774(8) . ?
Cr5 P5 2.4135(12) . ?
Cr5 Se5 2.4525(7) . ?
Cr5 Se6 2.4477(7) . ?
Cr5 Se7 2.4473(7) . ?
Cr5 Se8 2.4468(7) 2_676 ?
Cr6 Cr4 2.6742(9) 2_676 ?
Cr6 Cr5 2.6651(9) 2_676 ?
Cr6 P6 2.4196(12) . ?
Cr6 Se5 2.4550(7) . ?
Cr6 Se6 2.4540(7) 2_676 ?
Cr6 Se7 2.4412(7) . ?
Cr6 Se8 2.4442(7) . ?
Se6 Cr6 2.4540(7) 2_676 ?
Se7 Cr4 2.4578(8) 2_676 ?
Se8 Cr5 2.4468(7) 2_676 ?

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
H1A C1 H1B 107.2 . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
C2 C1 P1 117.9(4) . . ?
P1 C1 H1A 107.8 . . ?
P1 C1 H1B 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C4 C3 P1 114.7(3) . . ?
P1 C3 H3A 108.6 . . ?
P1 C3 H3B 108.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C6 C5 P1 114.1(3) . . ?
P1 C5 H5A 108.7 . . ?
P1 C5 H5B 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C8 C7 P2 117.3(4) . . ?
P2 C7 H7A 108.0 . . ?
P2 C7 H7B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C10 C9 P2 115.9(3) . . ?
P2 C9 H9A 108.3 . . ?
P2 C9 H9B 108.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C12 C11 P2 114.3(4) . . ?
P2 C11 H11A 108.7 . . ?
P2 C11 H11B 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C14 C13 P3 113.8(4) . . ?
P3 C13 H13A 108.8 . . ?
P3 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C16 C15 P3 116.7(4) . . ?
P3 C15 H15A 108.1 . . ?
P3 C15 H15B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C18 C17 P3 114.9(4) . . ?
P3 C17 H17A 108.6 . . ?
P3 C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cr2 Cr1 Cr2 89.24(3) 2_667 . ?
Cr2 Cr1 Cr3 59.73(2) 2_667 2_667 ?
Cr2 Cr1 Cr3 59.74(2) . . ?
Cr2 Cr1 Cr3 59.81(2) 2_667 . ?
Cr2 Cr1 Cr3 59.77(2) . 2_667 ?
Cr3 Cr1 Cr3 89.94(3) . 2_667 ?
P1 Cr1 Cr2 133.84(4) . 2_667 ?
P1 Cr1 Cr2 136.90(4) . . ?
P1 Cr1 Cr3 136.01(4) . 2_667 ?
P1 Cr1 Cr3 134.01(4) . . ?
P1 Cr1 Se1 94.20(4) . . ?
P1 Cr1 Se2 95.68(4) . . ?
P1 Cr1 Se3 93.66(4) . 2_667 ?
P1 Cr1 Se4 91.96(4) . . ?
Se1 Cr1 Cr2 57.11(2) . . ?
Se1 Cr1 Cr2 116.64(3) . 2_667 ?
Se1 Cr1 Cr3 56.89(2) . . ?
Se1 Cr1 Cr3 116.84(3) . 2_667 ?
Se1 Cr1 Se3 172.14(3) . 2_667 ?
Se2 Cr1 Cr2 116.57(3) . 2_667 ?
Se2 Cr1 Cr2 57.03(2) . . ?
Se2 Cr1 Cr3 116.73(3) . . ?
Se2 Cr1 Cr3 56.91(2) . 2_667 ?
Se2 Cr1 Se1 89.69(2) . . ?
Se2 Cr1 Se3 89.57(2) . 2_667 ?
Se2 Cr1 Se4 172.36(3) . . ?
Se3 Cr1 Cr2 116.34(3) 2_667 . ?
Se3 Cr1 Cr2 57.04(2) 2_667 2_667 ?
Se3 Cr1 Cr3 116.80(3) 2_667 . ?
Se3 Cr1 Cr3 56.63(2) 2_667 2_667 ?
Se4 Cr1 Cr2 116.69(3) . . ?
Se4 Cr1 Cr2 57.19(2) . 2_667 ?
Se4 Cr1 Cr3 57.01(2) . . ?
Se4 Cr1 Cr3 116.88(3) . 2_667 ?
Se4 Cr1 Se1 89.76(2) . . ?
Se4 Cr1 Se3 89.93(2) . 2_667 ?
Cr1 Cr2 Cr1 90.76(3) 2_667 . ?
Cr1 Cr2 Cr3 60.39(2) 2_667 2_667 ?
Cr3 Cr2 Cr1 60.40(2) . . ?
Cr3 Cr2 Cr1 60.47(2) . 2_667 ?
Cr3 Cr2 Cr1 60.42(2) 2_667 . ?
Cr3 Cr2 Cr3 90.70(3) . 2_667 ?
P2 Cr2 Cr1 136.21(4) . 2_667 ?
P2 Cr2 Cr1 132.96(4) . . ?
P2 Cr2 Cr3 132.67(4) . 2_667 ?
P2 Cr2 Cr3 136.58(4) . . ?
P2 Cr2 Se1 93.49(3) . . ?
P2 Cr2 Se2 90.89(3) . . ?
P2 Cr2 Se3 95.90(3) . . ?
P2 Cr2 Se4 93.14(4) . 2_667 ?
Se1 Cr2 Cr1 57.14(2) . . ?
Se1 Cr2 Cr1 117.58(3) . 2_667 ?
Se1 Cr2 Cr3 117.52(3) . 2_667 ?
Se1 Cr2 Cr3 57.15(2) . . ?
Se2 Cr2 Cr1 117.47(3) . 2_667 ?
Se2 Cr2 Cr1 56.94(2) . . ?
Se2 Cr2 Cr3 57.12(2) . 2_667 ?
Se2 Cr2 Cr3 117.30(3) . . ?
Se2 Cr2 Se1 89.65(2) . . ?
Se2 Cr2 Se3 173.21(3) . . ?
Se2 Cr2 Se4 90.08(2) . 2_667 ?
Se3 Cr2 Cr1 117.33(3) . . ?
Se3 Cr2 Cr1 57.24(2) . 2_667 ?
Se3 Cr2 Cr3 56.96(2) . . ?
Se3 Cr2 Cr3 117.58(3) . 2_667 ?
Se3 Cr2 Se1 89.58(2) . . ?
Se3 Cr2 Se4 89.90(2) . 2_667 ?
Se4 Cr2 Cr1 56.95(2) 2_667 2_667 ?
Se4 Cr2 Cr1 117.54(3) 2_667 . ?
Se4 Cr2 Cr3 117.38(3) 2_667 . ?
Se4 Cr2 Cr3 57.16(2) 2_667 2_667 ?
Se4 Cr2 Se1 173.36(3) 2_667 . ?
Cr1 Cr3 Cr1 90.06(3) . 2_667 ?
Cr2 Cr3 Cr1 59.81(2) 2_667 2_667 ?
Cr2 Cr3 Cr1 59.87(2) . . ?
Cr2 Cr3 Cr1 59.80(2) . 2_667 ?
Cr2 Cr3 Cr1 59.80(2) 2_667 . ?
Cr2 Cr3 Cr2 89.30(3) . 2_667 ?
P3 Cr3 Cr1 136.29(4) . . ?
P3 Cr3 Cr1 133.64(4) . 2_667 ?
P3 Cr3 Cr2 135.03(4) . . ?
P3 Cr3 Cr2 135.64(4) . 2_667 ?
P3 Cr3 Se1 94.49(3) . . ?
P3 Cr3 Se2 93.30(3) . 2_667 ?
P3 Cr3 Se3 92.50(3) . . ?
P3 Cr3 Se4 95.08(4) . . ?
Se1 Cr3 Cr1 56.95(2) . . ?
Se1 Cr3 Cr1 116.93(3) . 2_667 ?
Se1 Cr3 Cr2 116.68(3) . 2_667 ?
Se1 Cr3 Cr2 57.17(2) . . ?
Se1 Cr3 Se4 89.60(2) . . ?
Se2 Cr3 Cr1 116.73(3) 2_667 . ?
Se2 Cr3 Cr1 56.67(2) 2_667 2_667 ?
Se2 Cr3 Cr2 116.40(3) 2_667 . ?
Se2 Cr3 Cr2 56.98(2) 2_667 2_667 ?
Se2 Cr3 Se1 172.20(3) 2_667 . ?
Se2 Cr3 Se4 89.94(2) 2_667 . ?
Se3 Cr3 Cr1 117.02(3) . . ?
Se3 Cr3 Cr1 57.05(2) . 2_667 ?
Se3 Cr3 Cr2 57.19(2) . . ?
Se3 Cr3 Cr2 116.80(3) . 2_667 ?
Se3 Cr3 Se1 89.74(2) . . ?
Se3 Cr3 Se2 89.70(2) . 2_667 ?
Se3 Cr3 Se4 172.42(3) . . ?
Se4 Cr3 Cr1 56.70(2) . . ?
Se4 Cr3 Cr1 116.86(3) . 2_667 ?
Se4 Cr3 Cr2 57.09(2) . 2_667 ?
Se4 Cr3 Cr2 116.51(3) . . ?
C1 P1 C3 103.1(2) . . ?
C1 P1 C5 103.4(2) . . ?
C1 P1 Cr1 114.98(15) . . ?
C3 P1 Cr1 116.01(17) . . ?
C5 P1 C3 99.7(2) . . ?
C5 P1 Cr1 117.41(17) . . ?
C7 P2 Cr2 113.12(16) . . ?
C9 P2 C7 104.3(2) . . ?
C9 P2 C11 98.8(2) . . ?
C9 P2 Cr2 116.95(15) . . ?
C11 P2 C7 104.4(2) . . ?
C11 P2 Cr2 117.32(16) . . ?
C13 P3 C15 103.7(2) . . ?
C13 P3 C17 100.0(2) . . ?
C13 P3 Cr3 116.55(15) . . ?
C15 P3 Cr3 114.86(16) . . ?
C17 P3 C15 103.3(2) . . ?
C17 P3 Cr3 116.30(16) . . ?
Cr2 Se1 Cr1 65.75(2) . . ?
Cr3 Se1 Cr1 66.16(2) . . ?
Cr3 Se1 Cr2 65.68(2) . . ?
Cr1 Se2 Cr2 66.03(2) . . ?
Cr1 Se2 Cr3 66.43(2) . 2_667 ?
Cr2 Se2 Cr3 65.90(2) . 2_667 ?
Cr2 Se3 Cr1 65.72(2) . 2_667 ?
Cr3 Se3 Cr1 66.32(2) . 2_667 ?
Cr3 Se3 Cr2 65.85(2) . . ?
Cr1 Se4 Cr2 65.87(2) . 2_667 ?
Cr1 Se4 Cr3 66.28(2) . . ?
Cr2 Se4 Cr3 65.75(2) 2_667 . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C20 C19 P4 116.5(3) . . ?
P4 C19 H19A 108.2 . . ?
P4 C19 H19B 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C22 C21 P4 114.6(3) . . ?
P4 C21 H21A 108.6 . . ?
P4 C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C24 C23 P4 114.6(3) . . ?
P4 C23 H23A 108.6 . . ?
P4 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C26 C25 P5 115.2(4) . . ?
P5 C25 H25A 108.5 . . ?
P5 C25 H25B 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C28 C27 P5 117.0(4) . . ?
P5 C27 H27A 108.0 . . ?
P5 C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C30 C29 P5 114.5(3) . . ?
P5 C29 H29A 108.6 . . ?
P5 C29 H29B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C32 C31 P6 114.5(3) . . ?
P6 C31 H31A 108.6 . . ?
P6 C31 H31B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C34 C33 P6 115.3(3) . . ?
P6 C33 H33A 108.5 . . ?
P6 C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C36 C35 P6 116.6(3) . . ?
P6 C35 H35A 108.2 . . ?
P6 C35 H35B 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cr5 Cr4 Cr5 89.75(3) . 2_676 ?
Cr5 Cr4 Cr6 60.16(2) . . ?
Cr5 Cr4 Cr6 60.13(2) 2_676 2_676 ?
Cr5 Cr4 Cr6 59.92(2) . 2_676 ?
Cr5 Cr4 Cr6 59.76(2) 2_676 . ?
Cr6 Cr4 Cr6 90.23(3) 2_676 . ?
P4 Cr4 Cr5 133.90(4) . . ?
P4 Cr4 Cr5 136.33(4) . 2_676 ?
P4 Cr4 Cr6 135.99(4) . . ?
P4 Cr4 Cr6 133.77(4) . 2_676 ?
P4 Cr4 Se5 93.73(4) . . ?
P4 Cr4 Se6 91.90(3) . . ?
P4 Cr4 Se7 94.21(4) . 2_676 ?
P4 Cr4 Se8 95.41(3) . . ?
Se5 Cr4 Cr5 116.62(3) . 2_676 ?
Se5 Cr4 Cr5 57.10(2) . . ?
Se5 Cr4 Cr6 116.98(3) . 2_676 ?
Se5 Cr4 Cr6 56.92(2) . . ?
Se5 Cr4 Se7 172.06(3) . 2_676 ?
Se6 Cr4 Cr5 57.10(2) . . ?
Se6 Cr4 Cr5 117.17(3) . 2_676 ?
Se6 Cr4 Cr6 57.10(2) . 2_676 ?
Se6 Cr4 Cr6 117.23(3) . . ?
Se6 Cr4 Se5 89.79(2) . . ?
Se6 Cr4 Se7 89.83(2) . 2_676 ?
Se6 Cr4 Se8 172.68(3) . . ?
Se7 Cr4 Cr5 56.83(2) 2_676 2_676 ?
Se7 Cr4 Cr5 116.47(3) 2_676 . ?
Se7 Cr4 Cr6 56.62(2) 2_676 2_676 ?
Se7 Cr4 Cr6 116.54(3) 2_676 . ?
Se8 Cr4 Cr5 56.93(2) . 2_676 ?
Se8 Cr4 Cr5 116.83(3) . . ?
Se8 Cr4 Cr6 56.722(19) . . ?
Se8 Cr4 Cr6 117.02(3) . 2_676 ?
Se8 Cr4 Se5 89.58(2) . . ?
Se8 Cr4 Se7 89.78(2) . 2_676 ?
Cr4 Cr5 Cr4 90.25(3) . 2_676 ?
Cr4 Cr5 Cr6 60.01(2) 2_676 . ?
Cr4 Cr5 Cr6 60.25(2) . . ?
Cr4 Cr5 Cr6 60.26(2) . 2_676 ?
Cr6 Cr5 Cr4 60.31(2) 2_676 2_676 ?
Cr6 Cr5 Cr6 90.47(3) 2_676 . ?
P5 Cr5 Cr4 136.41(4) . . ?
P5 Cr5 Cr4 133.20(4) . 2_676 ?
P5 Cr5 Cr6 131.81(4) . 2_676 ?
P5 Cr5 Cr6 137.66(4) . . ?
P5 Cr5 Se5 96.71(4) . . ?
P5 Cr5 Se6 92.62(3) . . ?
P5 Cr5 Se7 94.47(3) . . ?
P5 Cr5 Se8 90.51(3) . 2_676 ?
Se5 Cr5 Cr4 116.96(3) . 2_676 ?
Se5 Cr5 Cr4 57.19(2) . . ?
Se5 Cr5 Cr6 117.41(3) . 2_676 ?
Se5 Cr5 Cr6 56.98(2) . . ?
Se6 Cr5 Cr4 117.43(3) . 2_676 ?
Se6 Cr5 Cr4 56.95(2) . . ?
Se6 Cr5 Cr6 117.16(3) . . ?
Se6 Cr5 Cr6 57.18(2) . 2_676 ?
Se6 Cr5 Se5 89.75(2) . . ?
Se7 Cr5 Cr4 57.21(2) . 2_676 ?
Se7 Cr5 Cr4 116.90(3) . . ?
Se7 Cr5 Cr6 56.68(2) . . ?
Se7 Cr5 Cr6 117.47(3) . 2_676 ?
Se7 Cr5 Se5 89.13(2) . . ?
Se7 Cr5 Se6 172.90(3) . . ?
Se8 Cr5 Cr4 56.95(2) 2_676 2_676 ?
Se8 Cr5 Cr4 117.14(3) 2_676 . ?
Se8 Cr5 Cr6 116.93(3) 2_676 . ?
Se8 Cr5 Cr6 56.94(2) 2_676 2_676 ?
Se8 Cr5 Se5 172.78(3) 2_676 . ?
Se8 Cr5 Se6 90.18(2) 2_676 . ?
Se8 Cr5 Se7 90.05(2) 2_676 . ?
Cr4 Cr6 Cr4 89.78(3) 2_676 . ?
Cr4 Cr6 Cr5 59.85(2) 2_676 . ?
Cr5 Cr6 Cr4 59.81(2) 2_676 2_676 ?
Cr5 Cr6 Cr4 59.94(2) 2_676 . ?
Cr5 Cr6 Cr4 59.59(2) . . ?
Cr5 Cr6 Cr5 89.53(3) 2_676 . ?
P6 Cr6 Cr4 134.12(4) . . ?
P6 Cr6 Cr4 136.10(4) . 2_676 ?
P6 Cr6 Cr5 135.58(4) . . ?
P6 Cr6 Cr5 134.88(4) . 2_676 ?
P6 Cr6 Se5 93.36(4) . . ?
P6 Cr6 Se6 94.49(3) . 2_676 ?
P6 Cr6 Se7 94.73(3) . . ?
P6 Cr6 Se8 93.04(3) . . ?
Se5 Cr6 Cr4 116.71(3) . 2_676 ?
Se5 Cr6 Cr4 56.92(2) . . ?
Se5 Cr6 Cr5 116.80(3) . 2_676 ?
Se5 Cr6 Cr5 56.89(2) . . ?
Se6 Cr6 Cr4 116.83(3) 2_676 . ?
Se6 Cr6 Cr4 56.71(2) 2_676 2_676 ?
Se6 Cr6 Cr5 116.51(3) 2_676 . ?
Se6 Cr6 Cr5 56.95(2) 2_676 2_676 ?
Se6 Cr6 Se5 172.15(3) 2_676 . ?
Se7 Cr6 Cr4 116.46(3) . . ?
Se7 Cr6 Cr4 57.21(2) . 2_676 ?
Se7 Cr6 Cr5 56.90(2) . . ?
Se7 Cr6 Cr5 116.96(3) . 2_676 ?
Se7 Cr6 Se5 89.21(2) . . ?
Se7 Cr6 Se6 89.97(2) . 2_676 ?
Se7 Cr6 Se8 172.20(3) . . ?
Se8 Cr6 Cr4 56.84(2) . . ?
Se8 Cr6 Cr4 116.79(3) . 2_676 ?
Se8 Cr6 Cr5 57.03(2) . 2_676 ?
Se8 Cr6 Cr5 116.38(3) . . ?
Se8 Cr6 Se5 89.66(2) . . ?
Se8 Cr6 Se6 90.10(2) . 2_676 ?
C19 P4 C21 103.5(2) . . ?
C19 P4 Cr4 115.06(14) . . ?
C21 P4 Cr4 115.98(15) . . ?
C23 P4 C19 103.4(2) . . ?
C23 P4 C21 100.3(2) . . ?
C23 P4 Cr4 116.60(14) . . ?
C25 P5 C27 103.3(2) . . ?
C25 P5 C29 100.0(2) . . ?
C25 P5 Cr5 117.24(16) . . ?
C27 P5 C29 103.5(2) . . ?
C27 P5 Cr5 114.17(15) . . ?
C29 P5 Cr5 116.56(16) . . ?
C31 P6 Cr6 117.72(17) . . ?
C33 P6 C31 99.7(2) . . ?
C33 P6 Cr6 116.64(16) . . ?
C35 P6 C31 104.1(2) . . ?
C35 P6 C33 103.6(2) . . ?
C35 P6 Cr6 113.18(15) . . ?
Cr5 Se5 Cr4 65.70(2) . . ?
Cr5 Se5 Cr6 66.13(2) . . ?
Cr6 Se5 Cr4 66.16(2) . . ?
Cr4 Se6 Cr5 65.95(2) . . ?
Cr4 Se6 Cr6 66.19(2) . 2_676 ?
Cr5 Se6 Cr6 65.87(2) . 2_676 ?
Cr5 Se7 Cr4 65.95(2) . 2_676 ?
Cr6 Se7 Cr4 66.17(2) . 2_676 ?
Cr6 Se7 Cr5 66.42(2) . . ?
Cr5 Se8 Cr4 66.12(2) 2_676 . ?
Cr6 Se8 Cr4 66.44(2) . . ?
Cr6 Se8 Cr5 66.03(2) . 2_676 ?

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
C2 C1 P1 C3 53.1(5) . . . . ?
C2 C1 P1 C5 -50.4(5) . . . . ?
C2 C1 P1 Cr1 -179.7(4) . . . . ?
C4 C3 P1 C1 59.8(4) . . . . ?
C4 C3 P1 C5 166.2(4) . . . . ?
C4 C3 P1 Cr1 -66.7(4) . . . . ?
C6 C5 P1 C1 -63.8(4) . . . . ?
C6 C5 P1 C3 -169.9(4) . . . . ?
C6 C5 P1 Cr1 63.9(4) . . . . ?
C8 C7 P2 C9 52.7(5) . . . . ?
C8 C7 P2 C11 -50.5(5) . . . . ?
C8 C7 P2 Cr2 -179.2(4) . . . . ?
C10 C9 P2 C7 59.6(4) . . . . ?
C10 C9 P2 C11 167.0(4) . . . . ?
C10 C9 P2 Cr2 -66.2(4) . . . . ?
C12 C11 P2 C7 -60.6(4) . . . . ?
C12 C11 P2 C9 -167.9(4) . . . . ?
C12 C11 P2 Cr2 65.5(4) . . . . ?
C14 C13 P3 C15 -63.4(4) . . . . ?
C14 C13 P3 C17 -169.9(4) . . . . ?
C14 C13 P3 Cr3 63.9(4) . . . . ?
C16 C15 P3 C13 -53.6(4) . . . . ?
C16 C15 P3 C17 50.4(5) . . . . ?
C16 C15 P3 Cr3 178.1(3) . . . . ?
C18 C17 P3 C13 167.5(4) . . . . ?
C18 C17 P3 C15 60.7(4) . . . . ?
C18 C17 P3 Cr3 -66.1(4) . . . . ?
C20 C19 P4 C21 53.9(5) . . . . ?
C20 C19 P4 C23 -50.3(5) . . . . ?
C20 C19 P4 Cr4 -178.6(4) . . . . ?
C22 C21 P4 C19 63.0(4) . . . . ?
C22 C21 P4 C23 169.6(4) . . . . ?
C22 C21 P4 Cr4 -63.9(4) . . . . ?
C24 C23 P4 C19 -60.8(4) . . . . ?
C24 C23 P4 C21 -167.4(4) . . . . ?
C24 C23 P4 Cr4 66.5(4) . . . . ?
C26 C25 P5 C27 60.3(4) . . . . ?
C26 C25 P5 C29 166.9(4) . . . . ?
C26 C25 P5 Cr5 -66.2(4) . . . . ?
C28 C27 P5 C25 52.7(5) . . . . ?
C28 C27 P5 C29 -51.2(5) . . . . ?
C28 C27 P5 Cr5 -178.9(4) . . . . ?
C30 C29 P5 C25 -168.6(4) . . . . ?
C30 C29 P5 C27 -62.2(4) . . . . ?
C30 C29 P5 Cr5 64.0(4) . . . . ?
C32 C31 P6 C33 -165.4(4) . . . . ?
C32 C31 P6 C35 -58.7(4) . . . . ?
C32 C31 P6 Cr6 67.5(4) . . . . ?
C34 C33 P6 C31 164.5(4) . . . . ?
C34 C33 P6 C35 57.4(4) . . . . ?
C34 C33 P6 Cr6 -67.6(4) . . . . ?
C36 C35 P6 C31 -55.0(4) . . . . ?
C36 C35 P6 C33 48.8(4) . . . . ?
C36 C35 P6 Cr6 176.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
