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

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

data_xs0766a
_database_code_depnum_ccdc_archive 'CCDC 1537790'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H22 Ni S2 Se2'
_chemical_formula_sum            'C11 H22 Ni S2 Se2'
_chemical_formula_weight         435.03

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.2301(2)
_cell_length_b                   10.3586(2)
_cell_length_c                   10.5707(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.465(3)
_cell_angle_gamma                90
_cell_volume                     769.92(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7539
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.66

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.233
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            11826
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.792
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3544
_reflns_number_gt                3416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+0.0526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3544
_refine_ls_number_parameters     149
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.88840(7) 0.24313(4) 0.75038(5) 0.01280(11) Uani 1 1 d . . . . .
S1 S 1.12794(14) 0.19007(9) 0.90555(10) 0.0161(2) Uani 1 1 d . . . . .
S2 S 0.95499(13) 0.09349(8) 0.62423(9) 0.01240(19) Uani 1 1 d . . . . .
Se1 Se 0.78280(6) 0.37867(4) 0.88961(4) 0.02751(12) Uani 1 1 d . . . . .
Se2 Se 0.63053(5) 0.30609(4) 0.59208(4) 0.01894(10) Uani 1 1 d . . . . .
C1 C 0.9733(7) 0.3407(4) 1.0515(4) 0.0260(10) Uani 1 1 d . . . . .
H1A H 0.9767 0.4129 1.1132 0.031 Uiso 1 1 calc R U . . .
H1B H 0.9344 0.2619 1.0917 0.031 Uiso 1 1 calc R U . . .
C2 C 1.1708(6) 0.3207(4) 1.0293(4) 0.0208(8) Uani 1 1 d . . . . .
C3 C 1.3073(8) 0.2692(4) 1.1519(5) 0.0338(12) Uani 1 1 d . . . . .
H3A H 1.3188 0.3325 1.2222 0.051 Uiso 1 1 calc R U . . .
H3B H 1.4326 0.2543 1.1340 0.051 Uiso 1 1 calc R U . . .
H3C H 1.2578 0.1879 1.1781 0.051 Uiso 1 1 calc R U . . .
C4 C 1.2496(6) 0.4431(4) 0.9823(4) 0.0214(9) Uani 1 1 d . . . . .
H4A H 1.1647 0.4717 0.9008 0.032 Uiso 1 1 calc R U . . .
H4B H 1.3762 0.4257 0.9677 0.032 Uiso 1 1 calc R U . . .
H4C H 1.2587 0.5108 1.0482 0.032 Uiso 1 1 calc R U . . .
C5 C 1.3439(6) 0.1843(4) 0.8459(4) 0.0213(9) Uani 1 1 d . . . . .
H5A H 1.3606 0.2674 0.8036 0.026 Uiso 1 1 calc R U . . .
H5B H 1.4548 0.1718 0.9200 0.026 Uiso 1 1 calc R U . . .
C6 C 1.3361(6) 0.0745(4) 0.7484(4) 0.0200(9) Uani 1 1 d . . . . .
H6A H 1.4661 0.0594 0.7361 0.024 Uiso 1 1 calc R U . . .
H6B H 1.2952 -0.0052 0.7858 0.024 Uiso 1 1 calc R U . . .
C7 C 1.2043(5) 0.0979(4) 0.6167(4) 0.0156(8) Uani 1 1 d . . . . .
H7A H 1.2271 0.0313 0.5549 0.019 Uiso 1 1 calc R U . . .
H7B H 1.2331 0.1832 0.5835 0.019 Uiso 1 1 calc R U . . .
C8 C 0.8226(6) 0.1258(4) 0.4535(4) 0.0168(8) Uani 1 1 d . . . . .
C9 C 0.8151(7) 0.0006(4) 0.3771(4) 0.0237(9) Uani 1 1 d . . . . .
H9A H 0.7370 0.0131 0.2889 0.036 Uiso 1 1 calc R U . . .
H9B H 0.7593 -0.0677 0.4207 0.036 Uiso 1 1 calc R U . . .
H9C H 0.9442 -0.0244 0.3727 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9132(6) 0.2339(4) 0.3924(4) 0.0233(9) Uani 1 1 d . . . . .
H10A H 1.0397 0.2070 0.3840 0.035 Uiso 1 1 calc R U . . .
H10B H 0.9247 0.3109 0.4475 0.035 Uiso 1 1 calc R U . . .
H10C H 0.8336 0.2537 0.3061 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6261(5) 0.1616(4) 0.4713(4) 0.0191(8) Uani 1 1 d . . . . .
H11A H 0.5693 0.0853 0.5041 0.023 Uiso 1 1 calc R U . . .
H11B H 0.5440 0.1848 0.3856 0.023 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
Ni1 S1 2.1608(11) . ?
Ni1 S2 2.1707(10) . ?
Ni1 Se1 2.2898(6) . ?
Ni1 Se2 2.2910(6) . ?
S1 C5 1.816(4) . ?
S1 C2 1.857(4) . ?
S2 C7 1.824(4) . ?
S2 C8 1.866(4) . ?
Se1 C1 1.970(5) . ?
Se2 C11 1.963(4) . ?
C1 C2 1.515(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.520(6) . ?
C2 C3 1.531(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.527(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.513(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.515(6) . ?
C8 C11 1.521(6) . ?
C8 C9 1.522(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 0.9900 . ?
C11 H11B 0.9900 . ?

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
S1 Ni1 S2 91.80(4) . . ?
S1 Ni1 Se1 89.79(3) . . ?
S2 Ni1 Se1 170.94(4) . . ?
S1 Ni1 Se2 177.40(4) . . ?
S2 Ni1 Se2 90.79(3) . . ?
Se1 Ni1 Se2 87.62(2) . . ?
C5 S1 C2 104.62(19) . . ?
C5 S1 Ni1 110.29(14) . . ?
C2 S1 Ni1 108.79(14) . . ?
C7 S2 C8 104.05(18) . . ?
C7 S2 Ni1 111.83(13) . . ?
C8 S2 Ni1 109.20(13) . . ?
C1 Se1 Ni1 99.52(13) . . ?
C11 Se2 Ni1 98.36(12) . . ?
C2 C1 Se1 112.7(3) . . ?
C2 C1 H1A 109.0 . . ?
Se1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
Se1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C4 112.1(4) . . ?
C1 C2 C3 111.2(4) . . ?
C4 C2 C3 110.5(4) . . ?
C1 C2 S1 101.5(3) . . ?
C4 C2 S1 113.1(3) . . ?
C3 C2 S1 108.2(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 S1 111.1(3) . . ?
C6 C5 H5A 109.4 . . ?
S1 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
S1 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 114.7(3) . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 S2 111.9(3) . . ?
C6 C7 H7A 109.2 . . ?
S2 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
S2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C10 C8 C11 112.4(3) . . ?
C10 C8 C9 111.7(3) . . ?
C11 C8 C9 110.7(3) . . ?
C10 C8 S2 111.7(3) . . ?
C11 C8 S2 102.0(3) . . ?
C9 C8 S2 107.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 Se2 113.1(3) . . ?
C8 C11 H11A 109.0 . . ?
Se2 C11 H11A 109.0 . . ?
C8 C11 H11B 109.0 . . ?
Se2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C1 C2 C4 65.4(4) . . . . ?
Se1 C1 C2 C3 -170.4(3) . . . . ?
Se1 C1 C2 S1 -55.5(3) . . . . ?
C5 S1 C2 C1 167.6(3) . . . . ?
Ni1 S1 C2 C1 49.7(3) . . . . ?
C5 S1 C2 C4 47.4(3) . . . . ?
Ni1 S1 C2 C4 -70.5(3) . . . . ?
C5 S1 C2 C3 -75.4(3) . . . . ?
Ni1 S1 C2 C3 166.8(3) . . . . ?
C2 S1 C5 C6 176.4(3) . . . . ?
Ni1 S1 C5 C6 -66.8(3) . . . . ?
S1 C5 C6 C7 73.3(4) . . . . ?
C5 C6 C7 S2 -70.2(4) . . . . ?
C8 S2 C7 C6 179.5(3) . . . . ?
Ni1 S2 C7 C6 61.8(3) . . . . ?
C7 S2 C8 C10 -43.2(3) . . . . ?
Ni1 S2 C8 C10 76.3(3) . . . . ?
C7 S2 C8 C11 -163.5(2) . . . . ?
Ni1 S2 C8 C11 -44.0(3) . . . . ?
C7 S2 C8 C9 79.9(3) . . . . ?
Ni1 S2 C8 C9 -160.6(2) . . . . ?
C10 C8 C11 Se2 -63.6(4) . . . . ?
C9 C8 C11 Se2 170.8(3) . . . . ?
S2 C8 C11 Se2 56.2(3) . . . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_xs0781a
_database_code_depnum_ccdc_archive 'CCDC 1537791'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H27 Fe Ni O S2 Se2, F6 P'
_chemical_formula_sum            'C17 H27 F6 Fe Ni O P S2 Se2'
_chemical_formula_weight         728.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   31.5009(7)
_cell_length_b                   31.5009(7)
_cell_length_c                   14.4145(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12387.3(6)
_cell_formula_units_Z            18
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5559
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      71.89

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             6480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    10.523
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            16503
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.805
_diffrn_reflns_theta_max         71.890
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5401
_reflns_number_gt                4525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+67.0697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5401
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24416(2) 0.00118(2) 0.24643(4) 0.02707(14) Uani 1 1 d . . . . .
Ni1 Ni 0.19143(2) 0.06002(2) 0.30575(5) 0.02616(15) Uani 1 1 d . . . . .
S1 S 0.19037(4) 0.11693(3) 0.21897(7) 0.0296(2) Uani 1 1 d . . . . .
S2 S 0.20913(4) 0.10618(3) 0.42878(7) 0.0295(2) Uani 1 1 d . . . . .
Se1 Se 0.17956(2) 0.01049(2) 0.18178(3) 0.03507(12) Uani 1 1 d . . . . .
Se2 Se 0.20025(2) 0.00103(2) 0.38276(3) 0.03087(11) Uani 1 1 d . . . . .
C1 C 0.20781(19) 0.06353(16) 0.0889(3) 0.0406(11) Uani 1 1 d . . . . .
H1A H 0.2436 0.0836 0.0987 0.049 Uiso 1 1 calc R U . . .
H1B H 0.2021 0.0491 0.0260 0.049 Uiso 1 1 calc R U . . .
C2 C 0.18508(18) 0.09598(16) 0.0959(3) 0.0397(10) Uani 1 1 d . . . . .
C3 C 0.13063(19) 0.06846(19) 0.0766(4) 0.0549(14) Uani 1 1 d . . . . .
H3A H 0.1246 0.0531 0.0153 0.082 Uiso 1 1 calc R U . . .
H3B H 0.1181 0.0913 0.0781 0.082 Uiso 1 1 calc R U . . .
H3C H 0.1139 0.0431 0.1240 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2125(2) 0.14024(18) 0.0310(3) 0.0517(13) Uani 1 1 d . . . . .
H4A H 0.2478 0.1556 0.0421 0.077 Uiso 1 1 calc R U . . .
H4B H 0.2018 0.1640 0.0432 0.077 Uiso 1 1 calc R U . . .
H4C H 0.2054 0.1293 -0.0336 0.077 Uiso 1 1 calc R U . . .
C5 C 0.25324(15) 0.16730(15) 0.2273(3) 0.0340(9) Uani 1 1 d . . . . .
H5A H 0.2761 0.1552 0.2134 0.041 Uiso 1 1 calc R U . . .
H5B H 0.2587 0.1927 0.1810 0.041 Uiso 1 1 calc R U . . .
C6 C 0.26366(16) 0.18958(15) 0.3237(3) 0.0361(10) Uani 1 1 d . . . . .
H6A H 0.2371 0.1962 0.3407 0.043 Uiso 1 1 calc R U . . .
H6B H 0.2945 0.2215 0.3214 0.043 Uiso 1 1 calc R U . . .
C7 C 0.26819(15) 0.15893(14) 0.4004(3) 0.0352(9) Uani 1 1 d . . . . .
H7A H 0.2822 0.1794 0.4565 0.042 Uiso 1 1 calc R U . . .
H7B H 0.2909 0.1476 0.3804 0.042 Uiso 1 1 calc R U . . .
C8 C 0.22332(17) 0.07456(16) 0.5234(3) 0.0360(10) Uani 1 1 d . . . . .
C9 C 0.2594(2) 0.11226(18) 0.5914(3) 0.0483(12) Uani 1 1 d . . . . .
H9A H 0.2638 0.0954 0.6444 0.072 Uiso 1 1 calc R U . . .
H9B H 0.2465 0.1331 0.6132 0.072 Uiso 1 1 calc R U . . .
H9C H 0.2909 0.1325 0.5605 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1742(2) 0.04256(19) 0.5709(3) 0.0520(13) Uani 1 1 d . . . . .
H10A H 0.1507 0.0196 0.5258 0.078 Uiso 1 1 calc R U . . .
H10B H 0.1620 0.0633 0.5962 0.078 Uiso 1 1 calc R U . . .
H10C H 0.1784 0.0242 0.6214 0.078 Uiso 1 1 calc R U . . .
C11 C 0.24467(16) 0.04518(16) 0.4797(3) 0.0346(9) Uani 1 1 d . . . . .
H11A H 0.2494 0.0257 0.5281 0.042 Uiso 1 1 calc R U . . .
H11B H 0.2770 0.0679 0.4521 0.042 Uiso 1 1 calc R U . . .
C12 C 0.28808(15) 0.06312(15) 0.2533(3) 0.0321(9) Uani 1 1 d . . . . .
C13 C 0.29093(17) -0.02727(16) 0.2663(3) 0.0375(10) Uani 1 1 d . . . . .
H13 H 0.3178 -0.0144 0.3082 0.045 Uiso 1 1 calc R U . . .
C14 C 0.24205(17) -0.06453(16) 0.2855(3) 0.0375(10) Uani 1 1 d . . . . .
H14 H 0.2306 -0.0813 0.3429 0.045 Uiso 1 1 calc R U . . .
C15 C 0.21338(16) -0.07246(15) 0.2054(3) 0.0364(10) Uani 1 1 d . . . . .
H15 H 0.1793 -0.0951 0.1995 0.044 Uiso 1 1 calc R U . . .
C16 C 0.24473(17) -0.04038(16) 0.1346(3) 0.0387(10) Uani 1 1 d . . . . .
H16 H 0.2353 -0.0380 0.0731 0.046 Uiso 1 1 calc R U . . .
C17 C 0.29208(17) -0.01292(17) 0.1721(3) 0.0401(10) Uani 1 1 d . . . . .
H17 H 0.3202 0.0112 0.1401 0.048 Uiso 1 1 calc R U . . .
O1 O 0.31922(11) 0.10392(11) 0.2564(2) 0.0443(8) Uani 1 1 d . . . . .
P1 P 0.27771(4) -0.11137(4) 0.52224(8) 0.0365(2) Uani 1 1 d . . . . .
F1 F 0.30436(9) -0.09692(11) 0.42401(18) 0.0478(7) Uani 1 1 d . . . . .
F2 F 0.26777(9) -0.06625(9) 0.51571(19) 0.0407(6) Uani 1 1 d . . . . .
F3 F 0.24986(14) -0.12655(13) 0.6198(2) 0.0683(10) Uani 1 1 d . . . . .
F4 F 0.28762(12) -0.15631(12) 0.5280(2) 0.0614(9) Uani 1 1 d . . . . .
F5 F 0.22652(9) -0.14521(10) 0.4715(2) 0.0497(7) Uani 1 1 d . . . . .
F6 F 0.32853(12) -0.07702(14) 0.5730(2) 0.0718(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C12 1.741(4) . ?
Fe1 C17 2.072(4) . ?
Fe1 C16 2.083(4) . ?
Fe1 C13 2.092(4) . ?
Fe1 C15 2.103(4) . ?
Fe1 C14 2.114(4) . ?
Fe1 Se1 2.3859(7) . ?
Fe1 Se2 2.4018(8) . ?
Ni1 S2 2.1817(12) . ?
Ni1 S1 2.1996(11) . ?
Ni1 Se1 2.2768(8) . ?
Ni1 Se2 2.2978(7) . ?
S1 C5 1.820(4) . ?
S1 C2 1.871(4) . ?
S2 C7 1.816(4) . ?
S2 C8 1.870(4) . ?
Se1 C1 1.972(4) . ?
Se2 C11 1.974(4) . ?
C1 C2 1.516(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.511(7) . ?
C2 C4 1.536(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.517(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.521(6) . ?
C8 C10 1.523(6) . ?
C8 C11 1.526(5) . ?
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 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.164(5) . ?
C13 C14 1.421(6) . ?
C13 C17 1.425(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.428(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
P1 F1 1.592(3) . ?
P1 F6 1.593(3) . ?
P1 F4 1.597(3) . ?
P1 F5 1.598(3) . ?
P1 F3 1.598(3) . ?
P1 F2 1.604(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
C12 Fe1 C17 90.80(19) . . ?
C12 Fe1 C16 119.80(19) . . ?
C17 Fe1 C16 39.55(17) . . ?
C12 Fe1 C13 97.89(18) . . ?
C17 Fe1 C13 40.02(17) . . ?
C16 Fe1 C13 66.86(17) . . ?
C12 Fe1 C15 157.22(18) . . ?
C17 Fe1 C15 66.52(18) . . ?
C16 Fe1 C15 39.89(17) . . ?
C13 Fe1 C15 66.47(17) . . ?
C12 Fe1 C14 134.47(19) . . ?
C17 Fe1 C14 66.26(18) . . ?
C16 Fe1 C14 66.20(17) . . ?
C13 Fe1 C14 39.47(17) . . ?
C15 Fe1 C14 39.05(17) . . ?
C12 Fe1 Se1 97.65(13) . . ?
C17 Fe1 Se1 125.59(14) . . ?
C16 Fe1 Se1 92.92(12) . . ?
C13 Fe1 Se1 158.86(13) . . ?
C15 Fe1 Se1 94.27(12) . . ?
C14 Fe1 Se1 127.83(13) . . ?
C12 Fe1 Se2 95.15(14) . . ?
C17 Fe1 Se2 154.56(13) . . ?
C16 Fe1 Se2 144.89(14) . . ?
C13 Fe1 Se2 114.56(13) . . ?
C15 Fe1 Se2 106.30(13) . . ?
C14 Fe1 Se2 92.52(12) . . ?
Se1 Fe1 Se2 78.11(2) . . ?
S2 Ni1 S1 91.27(4) . . ?
S2 Ni1 Se1 173.92(4) . . ?
S1 Ni1 Se1 92.75(4) . . ?
S2 Ni1 Se2 93.00(4) . . ?
S1 Ni1 Se2 172.33(4) . . ?
Se1 Ni1 Se2 82.52(3) . . ?
C5 S1 C2 103.7(2) . . ?
C5 S1 Ni1 102.69(13) . . ?
C2 S1 Ni1 106.66(14) . . ?
C7 S2 C8 104.1(2) . . ?
C7 S2 Ni1 103.32(15) . . ?
C8 S2 Ni1 106.69(14) . . ?
C1 Se1 Ni1 95.86(12) . . ?
C1 Se1 Fe1 108.54(15) . . ?
Ni1 Se1 Fe1 85.40(3) . . ?
C11 Se2 Ni1 95.85(12) . . ?
C11 Se2 Fe1 111.89(13) . . ?
Ni1 Se2 Fe1 84.58(3) . . ?
C2 C1 Se1 111.2(3) . . ?
C2 C1 H1A 109.4 . . ?
Se1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
Se1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C1 112.6(4) . . ?
C3 C2 C4 111.7(4) . . ?
C1 C2 C4 109.3(4) . . ?
C3 C2 S1 104.6(3) . . ?
C1 C2 S1 108.2(3) . . ?
C4 C2 S1 110.3(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 S1 110.7(3) . . ?
C6 C5 H5A 109.5 . . ?
S1 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 116.1(3) . . ?
C5 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C6 C7 S2 111.5(3) . . ?
C6 C7 H7A 109.3 . . ?
S2 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
S2 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C10 109.9(4) . . ?
C9 C8 C11 110.9(4) . . ?
C10 C8 C11 113.2(4) . . ?
C9 C8 S2 109.8(3) . . ?
C10 C8 S2 104.3(3) . . ?
C11 C8 S2 108.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 Se2 110.3(3) . . ?
C8 C11 H11A 109.6 . . ?
Se2 C11 H11A 109.6 . . ?
C8 C11 H11B 109.6 . . ?
Se2 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O1 C12 Fe1 176.5(4) . . ?
C14 C13 C17 107.0(4) . . ?
C14 C13 Fe1 71.1(2) . . ?
C17 C13 Fe1 69.2(2) . . ?
C14 C13 H13 126.5 . . ?
C17 C13 H13 126.5 . . ?
Fe1 C13 H13 124.8 . . ?
C15 C14 C13 108.7(4) . . ?
C15 C14 Fe1 70.0(2) . . ?
C13 C14 Fe1 69.4(2) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe1 C14 H14 126.5 . . ?
C14 C15 C16 107.8(4) . . ?
C14 C15 Fe1 70.9(2) . . ?
C16 C15 Fe1 69.3(2) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Fe1 C15 H15 125.3 . . ?
C17 C16 C15 107.8(4) . . ?
C17 C16 Fe1 69.8(2) . . ?
C15 C16 Fe1 70.8(2) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Fe1 C16 H16 124.9 . . ?
C16 C17 C13 108.7(4) . . ?
C16 C17 Fe1 70.6(2) . . ?
C13 C17 Fe1 70.7(2) . . ?
C16 C17 H17 125.7 . . ?
C13 C17 H17 125.7 . . ?
Fe1 C17 H17 124.6 . . ?
F1 P1 F6 90.40(18) . . ?
F1 P1 F4 89.47(16) . . ?
F6 P1 F4 90.17(18) . . ?
F1 P1 F5 89.72(15) . . ?
F6 P1 F5 179.15(17) . . ?
F4 P1 F5 90.68(17) . . ?
F1 P1 F3 178.8(2) . . ?
F6 P1 F3 90.8(2) . . ?
F4 P1 F3 90.61(16) . . ?
F5 P1 F3 89.05(18) . . ?
F1 P1 F2 90.18(15) . . ?
F6 P1 F2 90.01(16) . . ?
F4 P1 F2 179.61(17) . . ?
F5 P1 F2 89.15(14) . . ?
F3 P1 F2 89.74(15) . . ?

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
Se1 C1 C2 C3 -62.2(5) . . . . ?
Se1 C1 C2 C4 173.0(3) . . . . ?
Se1 C1 C2 S1 52.9(4) . . . . ?
C5 S1 C2 C3 -159.5(3) . . . . ?
Ni1 S1 C2 C3 92.5(3) . . . . ?
C5 S1 C2 C1 80.3(4) . . . . ?
Ni1 S1 C2 C1 -27.7(4) . . . . ?
C5 S1 C2 C4 -39.2(4) . . . . ?
Ni1 S1 C2 C4 -147.2(3) . . . . ?
C2 S1 C5 C6 178.9(3) . . . . ?
Ni1 S1 C5 C6 -70.2(3) . . . . ?
S1 C5 C6 C7 72.4(4) . . . . ?
C5 C6 C7 S2 -71.6(4) . . . . ?
C8 S2 C7 C6 -179.8(3) . . . . ?
Ni1 S2 C7 C6 68.9(3) . . . . ?
C7 S2 C8 C9 42.3(4) . . . . ?
Ni1 S2 C8 C9 151.2(3) . . . . ?
C7 S2 C8 C10 160.1(3) . . . . ?
Ni1 S2 C8 C10 -91.1(3) . . . . ?
C7 S2 C8 C11 -79.0(3) . . . . ?
Ni1 S2 C8 C11 29.9(3) . . . . ?
C9 C8 C11 Se2 -174.5(3) . . . . ?
C10 C8 C11 Se2 61.4(4) . . . . ?
S2 C8 C11 Se2 -53.8(3) . . . . ?
C17 C13 C14 C15 -1.0(5) . . . . ?
Fe1 C13 C14 C15 59.2(3) . . . . ?
C17 C13 C14 Fe1 -60.2(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
Fe1 C14 C15 C16 59.7(3) . . . . ?
C13 C14 C15 Fe1 -58.8(3) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
Fe1 C15 C16 C17 60.3(3) . . . . ?
C14 C15 C16 Fe1 -60.8(3) . . . . ?
C15 C16 C17 C13 -0.1(5) . . . . ?
Fe1 C16 C17 C13 60.8(3) . . . . ?
C15 C16 C17 Fe1 -60.9(3) . . . . ?
C14 C13 C17 C16 0.7(5) . . . . ?
Fe1 C13 C17 C16 -60.7(3) . . . . ?
C14 C13 C17 Fe1 61.4(3) . . . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_xs0717a
_database_code_depnum_ccdc_archive 'CCDC 1537792'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H29 Fe Ni O S2 Se2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C23 H31 Cl2 F6 Fe Ni O P S2 Se2'
_chemical_formula_weight         875.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.32665(13)
_cell_length_b                   22.8030(2)
_cell_length_c                   13.72057(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.9916(13)
_cell_angle_gamma                90
_cell_volume                     3105.87(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12084
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      72.06

_exptl_crystal_description       lath
_exptl_crystal_colour            'dark brown/black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    11.004
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            20451
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         71.895
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6094
_reflns_number_gt                5655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+2.5519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6094
_refine_ls_number_parameters     405
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.74433(4) 0.17149(2) 0.78767(3) 0.01632(10) Uani 0.9585(6) 1 d D U P A
1
S1 S 0.86339(6) 0.16004(3) 0.94481(5) 0.01626(13) Uani 0.9585(6) 1 d D U P A 1
S2 S 0.61094(7) 0.09738(3) 0.78836(5) 0.01862(14) Uani 0.9585(6) 1 d D U P A 1
C13 C 0.9294(3) 0.27006(12) 0.9241(2) 0.0218(5) Uani 0.9585(6) 1 d D U P A 1
H13A H 0.9939 0.3031 0.9346 0.026 Uiso 0.9585(6) 1 calc R U P A 1
H13B H 0.8606 0.2793 0.9598 0.026 Uiso 0.9585(6) 1 calc R U P A 1
Se1 Se 0.84199(3) 0.26045(2) 0.77865(2) 0.01757(8) Uani 0.9585(6) 1 d D U P A 1
C12 C 0.4588(3) 0.15089(12) 0.6242(2) 0.0230(6) Uani 0.9585(6) 1 d D U P A 1
H12A H 0.4071 0.1665 0.6695 0.028 Uiso 0.9585(6) 1 calc R U P A 1
H12B H 0.3989 0.1508 0.5540 0.028 Uiso 0.9585(6) 1 calc R U P A 1
Se2 Se 0.61545(3) 0.20148(2) 0.63150(2) 0.01843(8) Uani 0.9585(6) 1 d D U P A 1
Fe1' Fe 0.60945(4) 0.28971(2) 0.72451(3) 0.01663(10) Uani 0.9585(6) 1 d D U P A
1
C22 C 0.5534(3) 0.25670(13) 0.8226(2) 0.0237(6) Uani 0.9585(6) 1 d D U P A 1
O1 O 0.5093(2) 0.23835(10) 0.88337(17) 0.0333(5) Uani 0.9585(6) 1 d D U P A 1
Ni1' Ni 0.6705(8) 0.1714(4) 0.8473(7) 0.01632(10) Uani 0.0415(6) 1 d D U P A 2
S1' S 0.8883(10) 0.1532(3) 0.8856(8) 0.01626(13) Uani 0.0415(6) 1 d D U P A 2
S2' S 0.5759(12) 0.0865(5) 0.7992(7) 0.01862(14) Uani 0.0415(6) 1 d D U P A 2
C13' C 0.9294(3) 0.27006(12) 0.9241(2) 0.0218(5) Uani 0.0415(6) 1 d D U P A 2
H13C H 0.9590 0.2816 0.8640 0.026 Uiso 0.0415(6) 1 calc R U P A 2
H13D H 0.9577 0.3016 0.9752 0.026 Uiso 0.0415(6) 1 calc R U P A 2
Se1' Se 0.7335(6) 0.2664(3) 0.8841(5) 0.0216(14) Uani 0.0415(6) 1 d D U P A 2
C12' C 0.438(4) 0.1492(9) 0.654(2) 0.0230(6) Uani 0.0415(6) 1 d D U P A 2
H12C H 0.3403 0.1408 0.6381 0.028 Uiso 0.0415(6) 1 calc R U P A 2
H12D H 0.4512 0.1687 0.5930 0.028 Uiso 0.0415(6) 1 calc R U P A 2
Se2' Se 0.4698(6) 0.2135(3) 0.7607(5) 0.0174(14) Uani 0.0415(6) 1 d D U P A 2
Fe1 Fe 0.60945(4) 0.28971(2) 0.72451(3) 0.01663(10) Uani 0.0415(6) 1 d D U P A
2
C22' C 0.698(4) 0.2472(17) 0.655(3) 0.020(3) Uani 0.0415(6) 1 d D U P A 2
O1' O 0.764(4) 0.223(2) 0.613(3) 0.026(7) Uani 0.0415(6) 1 d D U P A 2
C1 C 0.8806(3) 0.03193(12) 1.0990(2) 0.0230(5) Uani 1 1 d . . . . .
H1 H 0.9544 0.0505 1.1458 0.028 Uiso 1 1 calc R U . . .
C2 C 0.8007(3) -0.00689(12) 1.1343(2) 0.0257(6) Uani 1 1 d . . . . .
H2 H 0.8200 -0.0149 1.2048 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6926(3) -0.03398(12) 1.0666(2) 0.0276(6) Uani 1 1 d . . . . .
H3 H 0.6379 -0.0608 1.0905 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6644(3) -0.02180(12) 0.9638(2) 0.0256(6) Uani 1 1 d . . . . .
H4 H 0.5894 -0.0400 0.9177 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7453(3) 0.01690(11) 0.9272(2) 0.0200(5) Uani 1 1 d . . . . .
C6 C 0.8543(3) 0.04418(11) 0.9954(2) 0.0189(5) Uani 1 1 d . . . . .
C7 C 0.9448(3) 0.08755(11) 0.9627(2) 0.0219(5) Uani 1 1 d D . . . .
H7A H 0.9615 0.0744 0.8985 0.026 Uiso 1 1 calc R U . A 1
H7B H 1.0326 0.0900 1.0150 0.026 Uiso 1 1 calc R U . A 1
C8 C 0.7081(3) 0.02887(11) 0.8147(2) 0.0229(5) Uani 1 1 d D . . . .
H8A H 0.6537 -0.0040 0.7775 0.028 Uiso 1 1 calc R U . A 1
H8B H 0.7907 0.0324 0.7919 0.028 Uiso 1 1 calc R U . A 1
C9 C 0.5042(3) 0.08845(12) 0.6556(2) 0.0243(6) Uani 1 1 d D . . . .
C10 C 0.3843(3) 0.04924(13) 0.6565(2) 0.0328(7) Uani 1 1 d . . . . .
H10A H 0.3324 0.0674 0.6985 0.049 Uiso 1 1 calc R U . . .
H10B H 0.4171 0.0108 0.6845 0.049 Uiso 1 1 calc R U . . .
H10C H 0.3266 0.0445 0.5871 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5857(3) 0.06220(13) 0.5879(2) 0.0302(6) Uani 1 1 d . . . . .
H11A H 0.5315 0.0632 0.5170 0.045 Uiso 1 1 calc R U . . .
H11B H 0.6094 0.0215 0.6082 0.045 Uiso 1 1 calc R U . . .
H11C H 0.6681 0.0851 0.5954 0.045 Uiso 1 1 calc R U . . .
C14 C 1.0037(3) 0.21394(11) 0.9678(2) 0.0195(5) Uani 1 1 d D . . . .
C15 C 1.1121(3) 0.19667(12) 0.9175(2) 0.0245(5) Uani 1 1 d . . . . .
H15A H 1.0706 0.1885 0.8456 0.037 Uiso 1 1 calc R U . . .
H15B H 1.1589 0.1615 0.9506 0.037 Uiso 1 1 calc R U . . .
H15C H 1.1768 0.2289 0.9241 0.037 Uiso 1 1 calc R U . . .
C16 C 1.0632(3) 0.22015(13) 1.0832(2) 0.0266(6) Uani 1 1 d . . . . .
H16A H 1.1340 0.2501 1.0974 0.040 Uiso 1 1 calc R U . . .
H16B H 1.1015 0.1825 1.1117 0.040 Uiso 1 1 calc R U . . .
H16C H 0.9919 0.2318 1.1139 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5543(3) 0.37376(12) 0.7560(2) 0.0261(6) Uani 1 1 d . . . . .
H17 H 0.5546 0.3876 0.8214 0.031 Uiso 1 1 calc R U . A 1
C18 C 0.4446(3) 0.34552(12) 0.6855(2) 0.0267(6) Uani 1 1 d . . . . .
H18 H 0.3591 0.3372 0.6955 0.032 Uiso 1 1 calc R U . A 1
C19 C 0.4859(3) 0.33207(12) 0.5978(2) 0.0264(6) Uani 1 1 d . . . . .
H19 H 0.4328 0.3132 0.5384 0.032 Uiso 1 1 calc R U . A 1
C20 C 0.6207(3) 0.35171(12) 0.6143(2) 0.0261(6) Uani 1 1 d . . . . .
H20 H 0.6737 0.3482 0.5679 0.031 Uiso 1 1 calc R U . A 1
C21 C 0.6624(3) 0.37751(12) 0.7119(2) 0.0262(6) Uani 1 1 d . . . . .
H21 H 0.7482 0.3944 0.7423 0.031 Uiso 1 1 calc R U . A 1
P1 P 0.17904(6) 0.39301(3) 0.83458(5) 0.01946(14) Uani 1 1 d . . . . .
F1 F 0.2145(2) 0.32619(8) 0.81858(14) 0.0369(4) Uani 1 1 d . . . . .
F2 F 0.18318(16) 0.40804(7) 0.72044(12) 0.0251(3) Uani 1 1 d . . . . .
F3 F 0.33606(17) 0.40797(10) 0.87461(14) 0.0382(4) Uani 1 1 d . . . . .
F4 F 0.17526(18) 0.37782(9) 0.94803(13) 0.0363(4) Uani 1 1 d . . . . .
F5 F 0.1432(2) 0.45988(8) 0.84955(17) 0.0424(5) Uani 1 1 d . . . . .
F6 F 0.02207(16) 0.37841(9) 0.79370(13) 0.0342(4) Uani 1 1 d . . . . .
C1S C 0.9864(3) 0.43374(13) 1.0696(2) 0.0307(6) Uani 1 1 d . . . . .
H1S1 H 1.0712 0.4273 1.0509 0.037 Uiso 1 1 calc R U . . .
H1S2 H 0.9889 0.4738 1.0980 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.84878(8) 0.42792(4) 0.96034(6) 0.03718(17) Uani 1 1 d . . . . .
Cl2 Cl 0.97495(10) 0.38228(4) 1.16247(7) 0.0507(2) 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
Ni1 S2 2.1820(8) . ?
Ni1 S1 2.1835(7) . ?
Ni1 Se1 2.2837(5) . ?
Ni1 Se2 2.2933(5) . ?
S1 C7 1.840(3) . ?
S1 C14 1.859(3) . ?
S2 C8 1.838(3) . ?
S2 C9 1.863(3) . ?
C13 C14 1.527(3) . ?
C13 Se1 1.963(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
Se1 Fe1' 2.4043(5) . ?
C12 C9 1.524(4) . ?
C12 Se2 1.967(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
Se2 Fe1' 2.3923(5) . ?
Fe1' C22 1.773(3) . ?
Fe1' C18 2.074(3) . ?
Fe1' C17 2.079(3) . ?
Fe1' C19 2.089(3) . ?
Fe1' C21 2.095(3) . ?
Fe1' C20 2.097(3) . ?
C22 O1 1.134(4) . ?
Ni1' S2' 2.187(13) . ?
Ni1' S1' 2.204(12) . ?
Ni1' Se1' 2.277(10) . ?
Ni1' Se2' 2.297(10) . ?
S1' C7 1.832(8) . ?
S1' C14 1.967(8) . ?
S2' C8 1.864(9) . ?
S2' C9 1.906(9) . ?
C13' C14 1.527(3) . ?
C13' Se1' 1.946(7) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
Se1' Fe1 2.275(6) . ?
C12' C9 1.542(10) . ?
C12' Se2' 2.035(16) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
Se2' Fe1 2.396(6) . ?
Fe1 C22' 1.782(17) . ?
Fe1 C18 2.074(3) . ?
Fe1 C17 2.079(3) . ?
Fe1 C19 2.089(3) . ?
Fe1 C21 2.095(3) . ?
Fe1 C20 2.097(3) . ?
C22' O1' 1.142(18) . ?
C1 C2 1.385(4) . ?
C1 C6 1.400(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 C8 1.509(4) . ?
C6 C7 1.512(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(4) . ?
C9 C11 1.535(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 C15 1.520(4) . ?
C14 C16 1.538(4) . ?
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 C21 1.412(4) . ?
C17 C18 1.425(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.416(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.417(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
P1 F5 1.5956(19) . ?
P1 F1 1.5962(18) . ?
P1 F6 1.5975(17) . ?
P1 F3 1.5989(17) . ?
P1 F4 1.6056(18) . ?
P1 F2 1.6152(16) . ?
C1S Cl2 1.759(3) . ?
C1S Cl1 1.764(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?

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
S2 Ni1 S1 95.02(3) . . ?
S2 Ni1 Se1 167.66(3) . . ?
S1 Ni1 Se1 91.31(2) . . ?
S2 Ni1 Se2 91.74(2) . . ?
S1 Ni1 Se2 169.19(3) . . ?
Se1 Ni1 Se2 80.550(17) . . ?
C7 S1 C14 105.37(12) . . ?
C7 S1 Ni1 110.58(9) . . ?
C14 S1 Ni1 106.79(8) . . ?
C8 S2 C9 104.10(12) . . ?
C8 S2 Ni1 110.37(10) . . ?
C9 S2 Ni1 106.53(9) . . ?
C14 C13 Se1 110.26(18) . . ?
C14 C13 H13A 109.6 . . ?
Se1 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
Se1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 Se1 Ni1 97.49(8) . . ?
C13 Se1 Fe1' 115.05(8) . . ?
Ni1 Se1 Fe1' 81.074(17) . . ?
C9 C12 Se2 110.40(18) . . ?
C9 C12 H12A 109.6 . . ?
Se2 C12 H12A 109.6 . . ?
C9 C12 H12B 109.6 . . ?
Se2 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 Se2 Ni1 97.49(8) . . ?
C12 Se2 Fe1' 112.26(9) . . ?
Ni1 Se2 Fe1' 81.139(17) . . ?
C22 Fe1' C18 92.31(12) . . ?
C22 Fe1' C17 93.90(12) . . ?
C18 Fe1' C17 40.14(12) . . ?
C22 Fe1' C19 125.18(13) . . ?
C18 Fe1' C19 39.78(11) . . ?
C17 Fe1' C19 66.87(11) . . ?
C22 Fe1' C21 128.00(12) . . ?
C18 Fe1' C21 66.84(11) . . ?
C17 Fe1' C21 39.53(11) . . ?
C19 Fe1' C21 66.60(12) . . ?
C22 Fe1' C20 158.21(12) . . ?
C18 Fe1' C20 66.71(11) . . ?
C17 Fe1' C20 66.49(11) . . ?
C19 Fe1' C20 39.67(12) . . ?
C21 Fe1' C20 39.51(12) . . ?
C22 Fe1' Se2 96.31(9) . . ?
C18 Fe1' Se2 121.22(9) . . ?
C17 Fe1' Se2 159.27(8) . . ?
C19 Fe1' Se2 92.55(8) . . ?
C21 Fe1' Se2 135.54(8) . . ?
C20 Fe1' Se2 99.64(8) . . ?
C22 Fe1' Se1 98.90(9) . . ?
C18 Fe1' Se1 158.25(8) . . ?
C17 Fe1' Se1 119.94(9) . . ?
C19 Fe1' Se1 135.62(9) . . ?
C21 Fe1' Se1 91.68(8) . . ?
C20 Fe1' Se1 99.25(8) . . ?
Se2 Fe1' Se1 76.174(15) . . ?
O1 C22 Fe1' 174.8(3) . . ?
S2' Ni1' S1' 104.3(5) . . ?
S2' Ni1' Se1' 170.2(5) . . ?
S1' Ni1' Se1' 85.2(4) . . ?
S2' Ni1' Se2' 87.1(4) . . ?
S1' Ni1' Se2' 156.8(6) . . ?
Se1' Ni1' Se2' 83.1(4) . . ?
C7 S1' C14 101.4(4) . . ?
C7 S1' Ni1' 115.7(6) . . ?
C14 S1' Ni1' 114.9(5) . . ?
C8 S2' C9 101.4(5) . . ?
C8 S2' Ni1' 109.7(6) . . ?
C9 S2' Ni1' 107.7(6) . . ?
C14 C13' Se1' 116.4(3) . . ?
C14 C13' H13C 108.2 . . ?
Se1' C13' H13C 108.2 . . ?
C14 C13' H13D 108.2 . . ?
Se1' C13' H13D 108.2 . . ?
H13C C13' H13D 107.3 . . ?
C13' Se1' Fe1 121.8(3) . . ?
C13' Se1' Ni1' 108.4(4) . . ?
Fe1 Se1' Ni1' 87.6(3) . . ?
C9 C12' Se2' 130.9(13) . . ?
C9 C12' H12C 104.5 . . ?
Se2' C12' H12C 104.5 . . ?
C9 C12' H12D 104.5 . . ?
Se2' C12' H12D 104.5 . . ?
H12C C12' H12D 105.7 . . ?
C12' Se2' Ni1' 90.8(7) . . ?
C12' Se2' Fe1 111.1(15) . . ?
Ni1' Se2' Fe1 84.3(3) . . ?
C22' Fe1 C18 134.5(14) . . ?
C22' Fe1 C17 145.5(14) . . ?
C18 Fe1 C17 40.14(12) . . ?
C22' Fe1 C19 95.1(14) . . ?
C18 Fe1 C19 39.78(11) . . ?
C17 Fe1 C19 66.87(11) . . ?
C22' Fe1 C21 106.9(14) . . ?
C18 Fe1 C21 66.84(11) . . ?
C17 Fe1 C21 39.53(11) . . ?
C19 Fe1 C21 66.60(12) . . ?
C22' Fe1 C20 80.8(14) . . ?
C18 Fe1 C20 66.71(11) . . ?
C17 Fe1 C20 66.49(11) . . ?
C19 Fe1 C20 39.67(12) . . ?
C21 Fe1 C20 39.51(12) . . ?
C22' Fe1 Se1' 98.9(14) . . ?
C18 Fe1 Se1' 126.63(19) . . ?
C17 Fe1 Se1' 97.43(18) . . ?
C19 Fe1 Se1' 164.27(18) . . ?
C21 Fe1 Se1' 102.26(17) . . ?
C20 Fe1 Se1' 136.35(18) . . ?
C22' Fe1 Se2' 98.3(14) . . ?
C18 Fe1 Se2' 90.01(16) . . ?
C17 Fe1 Se2' 114.22(17) . . ?
C19 Fe1 Se2' 104.08(17) . . ?
C21 Fe1 Se2' 153.60(16) . . ?
C20 Fe1 Se2' 142.63(17) . . ?
Se1' Fe1 Se2' 80.9(2) . . ?
O1' C22' Fe1 174(4) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 C8 122.4(2) . . ?
C4 C5 C8 118.1(2) . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C7 122.9(2) . . ?
C1 C6 C7 118.0(2) . . ?
C6 C7 S1' 125.5(4) . . ?
C6 C7 S1 109.26(17) . . ?
C6 C7 H7A 109.8 . . ?
S1 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
S1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C5 C8 S2 109.06(18) . . ?
C5 C8 S2' 102.5(4) . . ?
C5 C8 H8A 109.9 . . ?
S2 C8 H8A 109.9 . . ?
C5 C8 H8B 109.9 . . ?
S2 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C12 C9 C10 111.2(2) . . ?
C12 C9 C11 111.8(2) . . ?
C10 C9 C11 110.9(2) . . ?
C10 C9 C12' 99.6(18) . . ?
C11 C9 C12' 131.1(18) . . ?
C12 C9 S2 103.16(18) . . ?
C10 C9 S2 108.5(2) . . ?
C11 C9 S2 111.04(19) . . ?
C10 C9 S2' 93.6(5) . . ?
C11 C9 S2' 119.7(4) . . ?
C12' C9 S2' 94.6(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C14 C13' 113.1(2) . . ?
C15 C14 C13 113.1(2) . . ?
C15 C14 C16 110.8(2) . . ?
C13' C14 C16 110.0(2) . . ?
C13 C14 C16 110.0(2) . . ?
C15 C14 S1 112.87(19) . . ?
C13 C14 S1 101.74(17) . . ?
C16 C14 S1 107.88(18) . . ?
C15 C14 S1' 87.9(4) . . ?
C13' C14 S1' 101.9(3) . . ?
C16 C14 S1' 131.4(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C17 C18 108.1(3) . . ?
C21 C17 Fe1' 70.87(16) . . ?
C18 C17 Fe1' 69.76(15) . . ?
C21 C17 Fe1 70.87(16) . . ?
C18 C17 Fe1 69.76(15) . . ?
C21 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe1' C17 H17 125.0 . . ?
C19 C18 C17 107.8(3) . . ?
C19 C18 Fe1' 70.66(15) . . ?
C17 C18 Fe1' 70.10(16) . . ?
C19 C18 Fe1 70.66(15) . . ?
C17 C18 Fe1 70.10(16) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Fe1' C18 H18 124.7 . . ?
C18 C19 C20 107.9(3) . . ?
C18 C19 Fe1 69.56(16) . . ?
C20 C19 Fe1 70.49(15) . . ?
C18 C19 Fe1' 69.56(16) . . ?
C20 C19 Fe1' 70.49(15) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe1' C19 H19 125.5 . . ?
C21 C20 C19 108.1(2) . . ?
C21 C20 Fe1' 70.17(15) . . ?
C19 C20 Fe1' 69.85(15) . . ?
C21 C20 Fe1 70.17(15) . . ?
C19 C20 Fe1 69.85(15) . . ?
C21 C20 H20 125.9 . . ?
C19 C20 H20 125.9 . . ?
Fe1' C20 H20 125.6 . . ?
C17 C21 C20 108.1(3) . . ?
C17 C21 Fe1 69.60(16) . . ?
C20 C21 Fe1 70.31(16) . . ?
C17 C21 Fe1' 69.60(16) . . ?
C20 C21 Fe1' 70.31(16) . . ?
C17 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
Fe1' C21 H21 125.7 . . ?
F5 P1 F1 179.51(12) . . ?
F5 P1 F6 89.74(11) . . ?
F1 P1 F6 90.10(11) . . ?
F5 P1 F3 90.05(11) . . ?
F1 P1 F3 90.10(11) . . ?
F6 P1 F3 179.48(12) . . ?
F5 P1 F4 90.73(11) . . ?
F1 P1 F4 89.73(11) . . ?
F6 P1 F4 90.12(9) . . ?
F3 P1 F4 90.36(10) . . ?
F5 P1 F2 89.48(10) . . ?
F1 P1 F2 90.05(9) . . ?
F6 P1 F2 89.95(9) . . ?
F3 P1 F2 89.57(9) . . ?
F4 P1 F2 179.77(12) . . ?
Cl2 C1S Cl1 111.48(17) . . ?
Cl2 C1S H1S1 109.3 . . ?
Cl1 C1S H1S1 109.3 . . ?
Cl2 C1S H1S2 109.3 . . ?
Cl1 C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 C8 -179.2(2) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C8 C5 C6 C1 178.5(2) . . . . ?
C4 C5 C6 C7 -178.6(2) . . . . ?
C8 C5 C6 C7 -0.5(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 C7 179.3(2) . . . . ?
C5 C6 C7 S1' 53.4(6) . . . . ?
C1 C6 C7 S1' -125.6(5) . . . . ?
C5 C6 C7 S1 81.1(3) . . . . ?
C1 C6 C7 S1 -97.8(2) . . . . ?
C14 S1' C7 C6 129.0(4) . . . . ?
Ni1' S1' C7 C6 3.9(8) . . . . ?
C14 S1 C7 C6 153.04(18) . . . . ?
Ni1 S1 C7 C6 -91.92(18) . . . . ?
C6 C5 C8 S2 -80.9(3) . . . . ?
C4 C5 C8 S2 97.2(2) . . . . ?
C6 C5 C8 S2' -95.3(5) . . . . ?
C4 C5 C8 S2' 82.8(5) . . . . ?
C9 S2 C8 C5 -152.96(19) . . . . ?
Ni1 S2 C8 C5 93.08(18) . . . . ?
C9 S2' C8 C5 -168.0(5) . . . . ?
Ni1' S2' C8 C5 78.2(6) . . . . ?
Se2 C12 C9 C10 176.6(2) . . . . ?
Se2 C12 C9 C11 -58.9(3) . . . . ?
Se2 C12 C9 S2 60.4(2) . . . . ?
Se2' C12' C9 C10 112(3) . . . . ?
Se2' C12' C9 C11 -119(3) . . . . ?
Se2' C12' C9 S2' 17(4) . . . . ?
C8 S2 C9 C12 -163.05(19) . . . . ?
Ni1 S2 C9 C12 -46.37(19) . . . . ?
C8 S2 C9 C10 78.9(2) . . . . ?
Ni1 S2 C9 C10 -164.39(18) . . . . ?
C8 S2 C9 C11 -43.2(2) . . . . ?
Ni1 S2 C9 C11 73.5(2) . . . . ?
Se1' C13' C14 C15 129.6(3) . . . . ?
Se1' C13' C14 C16 -105.9(3) . . . . ?
Se1' C13' C14 S1' 36.8(5) . . . . ?
Se1 C13 C14 C15 59.6(2) . . . . ?
Se1 C13 C14 C16 -175.88(18) . . . . ?
Se1 C13 C14 S1 -61.71(18) . . . . ?
C7 S1 C14 C15 43.7(2) . . . . ?
Ni1 S1 C14 C15 -73.91(19) . . . . ?
C7 S1 C14 C13 165.22(17) . . . . ?
Ni1 S1 C14 C13 47.59(17) . . . . ?
C7 S1 C14 C16 -79.1(2) . . . . ?
Ni1 S1 C14 C16 163.32(16) . . . . ?
C21 C17 C18 C19 -0.1(3) . . . . ?
Fe1' C17 C18 C19 -60.91(19) . . . . ?
Fe1 C17 C18 C19 -60.91(19) . . . . ?
C21 C17 C18 Fe1' 60.79(19) . . . . ?
C21 C17 C18 Fe1 60.79(19) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
Fe1' C18 C19 C20 -60.32(19) . . . . ?
Fe1 C18 C19 C20 -60.32(19) . . . . ?
C17 C18 C19 Fe1 60.55(19) . . . . ?
C17 C18 C19 Fe1' 60.55(19) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
Fe1 C19 C20 C21 -59.99(19) . . . . ?
Fe1' C19 C20 C21 -59.99(19) . . . . ?
C18 C19 C20 Fe1' 59.73(19) . . . . ?
C18 C19 C20 Fe1 59.73(19) . . . . ?
C18 C17 C21 C20 0.0(3) . . . . ?
Fe1' C17 C21 C20 60.05(19) . . . . ?
Fe1 C17 C21 C20 60.05(19) . . . . ?
C18 C17 C21 Fe1 -60.09(19) . . . . ?
C18 C17 C21 Fe1' -60.09(19) . . . . ?
C19 C20 C21 C17 0.2(3) . . . . ?
Fe1' C20 C21 C17 -59.60(19) . . . . ?
Fe1 C20 C21 C17 -59.60(19) . . . . ?
C19 C20 C21 Fe1 59.78(19) . . . . ?
C19 C20 C21 Fe1' 59.78(19) . . . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.084

