# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_D-1
_database_code_depnum_ccdc_archive 'CCDC 1819353'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-04-23 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         'C40 H34 Fe Ni O2 P2 S2'
_chemical_formula_sum            'C40 H34 Fe Ni O2 P2 S2'
_chemical_formula_weight         787.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   17.5732(7)
_cell_length_b                   9.6424(3)
_cell_length_c                   21.3195(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.023(3)
_cell_angle_gamma                90
_cell_volume                     3592.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11724
_cell_measurement_theta_min      2.8590
_cell_measurement_theta_max      29.1030

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.168
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_T_min  0.53532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.720
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.94(13)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            30590
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         29.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8783
_reflns_number_gt                7694
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0274P)²+12.3720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8783
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_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
Ni Ni 0.31731(2) 0.50050(5) 0.58225(2) 0.01526(11) Uani 1 1 d . . . . .
Fe Fe 0.19167(3) 0.31506(5) 0.43096(2) 0.01905(12) Uani 1 1 d . . . . .
P1 P 0.21857(5) 0.35887(9) 0.58760(4) 0.01568(18) Uani 1 1 d . . . . .
P2 P 0.28617(5) 0.59189(9) 0.48867(4) 0.01629(18) Uani 1 1 d . . . . .
S1 S 0.37133(5) 0.42531(9) 0.67330(4) 0.02007(19) Uani 1 1 d . . . . .
S2 S 0.41446(5) 0.64142(9) 0.60022(4) 0.01927(18) Uani 1 1 d . . . . .
O1 O 0.47529(18) 0.4804(4) 0.81693(14) 0.0441(9) Uani 1 1 d . . . . .
O2 O 0.60283(16) 0.6958(3) 0.76767(14) 0.0341(7) Uani 1 1 d . . . . .
C1 C 0.15695(19) 0.3059(4) 0.51842(16) 0.0177(7) Uani 1 1 d . . . . .
C2 C 0.10652(19) 0.3930(4) 0.47869(17) 0.0200(7) Uani 1 1 d . . . . .
H2 H 0.0964 0.4935 0.4859 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0738(2) 0.3130(4) 0.42735(18) 0.0242(8) Uani 1 1 d . . . . .
H3 H 0.0374 0.3475 0.3916 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1028(2) 0.1760(4) 0.43448(18) 0.0234(8) Uani 1 1 d . . . . .
H4 H 0.0903 0.0975 0.4045 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1538(2) 0.1701(4) 0.49048(18) 0.0224(8) Uani 1 1 d . . . . .
H5 H 0.1827 0.0865 0.5074 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2285(2) 0.4555(4) 0.36900(18) 0.0249(8) Uani 1 1 d . . . . .
H6 H 0.1980 0.5338 0.3485 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2342(2) 0.3194(5) 0.34435(19) 0.0303(9) Uani 1 1 d . . . . .
H7 H 0.2068 0.2851 0.3038 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2817(2) 0.2391(4) 0.3873(2) 0.0314(9) Uani 1 1 d . . . . .
H8 H 0.2947 0.1390 0.3822 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3072(2) 0.3243(4) 0.43926(19) 0.0248(8) Uani 1 1 d . . . . .
H9 H 0.3420 0.2950 0.4770 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2736(2) 0.4593(4) 0.42927(17) 0.0193(7) Uani 1 1 d . . . . .
C11 C 0.1510(2) 0.4303(4) 0.63848(17) 0.0189(7) Uani 1 1 d . . . . .
C12 C 0.1747(2) 0.5339(4) 0.68146(17) 0.0226(7) Uani 1 1 d . . . . .
H12 H 0.2258 0.5672 0.6841 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1239(2) 0.5891(4) 0.72076(19) 0.0298(9) Uani 1 1 d . . . . .
H13 H 0.1401 0.6604 0.7499 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0500(2) 0.5400(5) 0.7172(2) 0.0316(9) Uani 1 1 d . . . . .
H14 H 0.0154 0.5772 0.7441 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0259(2) 0.4375(4) 0.6749(2) 0.0289(9) Uani 1 1 d . . . . .
H15 H -0.0250 0.4035 0.6732 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0755(2) 0.3835(4) 0.63475(18) 0.0233(8) Uani 1 1 d . . . . .
H16 H 0.0581 0.3146 0.6047 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2451(2) 0.1883(4) 0.62030(16) 0.0183(7) Uani 1 1 d . . . . .
C18 C 0.1979(2) 0.1139(4) 0.65642(18) 0.0232(8) Uani 1 1 d . . . . .
H18 H 0.1531 0.1559 0.6691 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2162(2) -0.0225(4) 0.67414(18) 0.0253(8) Uani 1 1 d . . . . .
H19 H 0.1838 -0.0730 0.6989 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2811(2) -0.0839(4) 0.65571(18) 0.0241(8) Uani 1 1 d . . . . .
H20 H 0.2932 -0.1769 0.6676 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3287(2) -0.0107(4) 0.62002(18) 0.0231(8) Uani 1 1 d . . . . .
H21 H 0.3734 -0.0534 0.6073 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3112(2) 0.1255(4) 0.60270(17) 0.0210(7) Uani 1 1 d . . . . .
H22 H 0.3444 0.1761 0.5787 0.025 Uiso 1 1 calc R U . . .
C23 C 0.20049(19) 0.6982(4) 0.48248(17) 0.0188(7) Uani 1 1 d . . . . .
C24 C 0.1679(2) 0.7272(4) 0.53826(18) 0.0208(7) Uani 1 1 d . . . . .
H24 H 0.1928 0.6972 0.5776 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0992(2) 0.7996(4) 0.5363(2) 0.0264(8) Uani 1 1 d . . . . .
H25 H 0.0776 0.8207 0.5742 0.032 Uiso 1 1 calc R U . . .
C26 C 0.0629(2) 0.8405(4) 0.4790(2) 0.0280(9) Uani 1 1 d . . . . .
H26 H 0.0148 0.8860 0.4772 0.034 Uiso 1 1 calc R U . . .
C27 C 0.0959(2) 0.8156(4) 0.4236(2) 0.0278(9) Uani 1 1 d . . . . .
H27 H 0.0707 0.8453 0.3843 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1651(2) 0.7482(4) 0.42564(18) 0.0219(7) Uani 1 1 d . . . . .
H28 H 0.1888 0.7357 0.3880 0.026 Uiso 1 1 calc R U . . .
C29 C 0.3582(2) 0.7056(4) 0.46083(16) 0.0189(7) Uani 1 1 d . . . . .
C30 C 0.4220(2) 0.6477(4) 0.4377(2) 0.0292(9) Uani 1 1 d . . . . .
H30 H 0.4263 0.5499 0.4343 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4794(2) 0.7327(5) 0.4196(2) 0.0364(10) Uani 1 1 d . . . . .
H31 H 0.5224 0.6930 0.4029 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4743(2) 0.8743(5) 0.4258(2) 0.0370(10) Uani 1 1 d . . . . .
H32 H 0.5138 0.9322 0.4134 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4117(2) 0.9322(5) 0.4502(2) 0.0357(10) Uani 1 1 d . . . . .
H33 H 0.4085 1.0299 0.4548 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3538(2) 0.8481(4) 0.46779(19) 0.0261(8) Uani 1 1 d . . . . .
H34 H 0.3110 0.8882 0.4847 0.031 Uiso 1 1 calc R U . . .
C35 C 0.43840(19) 0.5602(3) 0.67243(17) 0.0175(7) Uani 1 1 d . . . . .
C36 C 0.4959(2) 0.5830(4) 0.71875(17) 0.0206(7) Uani 1 1 d . . . . .
C37 C 0.5085(2) 0.4771(4) 0.77077(18) 0.0260(8) Uani 1 1 d . . . . .
C38 C 0.5660(3) 0.3677(5) 0.7609(2) 0.0450(12) Uani 1 1 d . . . . .
H38A H 0.5682 0.3009 0.7957 0.067 Uiso 1 1 calc R U . . .
H38B H 0.6164 0.4105 0.7596 0.067 Uiso 1 1 calc R U . . .
H38C H 0.5511 0.3198 0.7210 0.067 Uiso 1 1 calc R U . . .
C39 C 0.5520(2) 0.6953(4) 0.72340(18) 0.0245(8) Uani 1 1 d . . . . .
C40 C 0.5465(2) 0.8111(4) 0.6770(2) 0.0293(9) Uani 1 1 d . . . . .
H40A H 0.5868 0.8792 0.6890 0.044 Uiso 1 1 calc R U . . .
H40B H 0.4963 0.8557 0.6764 0.044 Uiso 1 1 calc R U . . .
H40C H 0.5527 0.7746 0.6349 0.044 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
Ni S2 2.1841(10) . ?
Ni S1 2.1928(10) . ?
Ni P2 2.1971(10) . ?
Ni P1 2.2206(10) . ?
Fe C10 2.005(4) . ?
Fe C9 2.020(4) . ?
Fe C1 2.024(4) . ?
Fe C2 2.040(4) . ?
Fe C6 2.044(4) . ?
Fe C5 2.045(4) . ?
Fe C8 2.053(4) . ?
Fe C7 2.064(4) . ?
Fe C3 2.064(4) . ?
Fe C4 2.065(4) . ?
P1 C1 1.809(4) . ?
P1 C11 1.826(4) . ?
P1 C17 1.828(4) . ?
P2 C10 1.797(4) . ?
P2 C23 1.815(4) . ?
P2 C29 1.820(4) . ?
S1 C35 1.757(4) . ?
S2 C35 1.739(4) . ?
O1 C37 1.196(5) . ?
O2 C39 1.230(5) . ?
C1 C2 1.432(5) . ?
C1 C5 1.437(5) . ?
C2 C3 1.411(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.418(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.416(5) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.421(6) . ?
C6 C10 1.438(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.405(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.414(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.435(5) . ?
C9 H9 1.0000 . ?
C11 C12 1.390(5) . ?
C11 C16 1.395(5) . ?
C12 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 C22 1.395(5) . ?
C18 C19 1.396(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.389(5) . ?
C23 C24 1.401(5) . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.385(5) . ?
C29 C30 1.388(5) . ?
C30 C31 1.385(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.355(5) . ?
C36 C39 1.461(5) . ?
C36 C37 1.506(5) . ?
C37 C38 1.490(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.488(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
S2 Ni S1 78.03(4) . . ?
S2 Ni P2 91.46(4) . . ?
S1 Ni P2 168.51(4) . . ?
S2 Ni P1 166.97(4) . . ?
S1 Ni P1 91.10(4) . . ?
P2 Ni P1 99.89(4) . . ?
C10 Fe C9 41.77(15) . . ?
C10 Fe C1 109.47(14) . . ?
C9 Fe C1 108.57(15) . . ?
C10 Fe C2 108.61(14) . . ?
C9 Fe C2 136.28(15) . . ?
C1 Fe C2 41.27(14) . . ?
C10 Fe C6 41.60(14) . . ?
C9 Fe C6 69.16(16) . . ?
C1 Fe C6 140.43(15) . . ?
C2 Fe C6 112.13(16) . . ?
C10 Fe C5 140.01(15) . . ?
C9 Fe C5 111.42(16) . . ?
C1 Fe C5 41.36(14) . . ?
C2 Fe C5 68.82(15) . . ?
C6 Fe C5 178.07(15) . . ?
C10 Fe C8 69.53(16) . . ?
C9 Fe C8 40.62(16) . . ?
C1 Fe C8 136.36(16) . . ?
C2 Fe C8 176.76(16) . . ?
C6 Fe C8 68.40(17) . . ?
C5 Fe C8 110.75(17) . . ?
C10 Fe C7 68.99(15) . . ?
C9 Fe C7 67.84(16) . . ?
C1 Fe C7 176.12(16) . . ?
C2 Fe C7 142.41(17) . . ?
C6 Fe C7 40.47(16) . . ?
C5 Fe C7 137.82(16) . . ?
C8 Fe C7 39.90(18) . . ?
C10 Fe C3 136.51(15) . . ?
C9 Fe C3 176.50(16) . . ?
C1 Fe C3 68.63(14) . . ?
C2 Fe C3 40.22(15) . . ?
C6 Fe C3 111.49(16) . . ?
C5 Fe C3 68.04(15) . . ?
C8 Fe C3 142.88(16) . . ?
C7 Fe C3 115.02(16) . . ?
C10 Fe C4 176.43(15) . . ?
C9 Fe C4 141.42(16) . . ?
C1 Fe C4 68.66(14) . . ?
C2 Fe C4 67.93(15) . . ?
C6 Fe C4 138.19(15) . . ?
C5 Fe C4 40.31(14) . . ?
C8 Fe C4 113.97(16) . . ?
C7 Fe C4 113.07(16) . . ?
C3 Fe C4 40.18(15) . . ?
C1 P1 C11 102.69(16) . . ?
C1 P1 C17 99.45(16) . . ?
C11 P1 C17 105.61(16) . . ?
C1 P1 Ni 122.39(12) . . ?
C11 P1 Ni 111.05(12) . . ?
C17 P1 Ni 113.78(12) . . ?
C10 P2 C23 108.12(17) . . ?
C10 P2 C29 103.71(16) . . ?
C23 P2 C29 103.67(17) . . ?
C10 P2 Ni 110.79(12) . . ?
C23 P2 Ni 114.73(12) . . ?
C29 P2 Ni 114.97(12) . . ?
C35 S1 Ni 88.54(12) . . ?
C35 S2 Ni 89.26(12) . . ?
C2 C1 C5 107.1(3) . . ?
C2 C1 P1 126.7(3) . . ?
C5 C1 P1 126.1(3) . . ?
C2 C1 Fe 70.0(2) . . ?
C5 C1 Fe 70.1(2) . . ?
P1 C1 Fe 121.76(18) . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 Fe 70.8(2) . . ?
C1 C2 Fe 68.8(2) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 125.8 . . ?
C2 C3 C4 108.3(3) . . ?
C2 C3 Fe 68.9(2) . . ?
C4 C3 Fe 69.9(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 125.9 . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 Fe 69.1(2) . . ?
C3 C4 Fe 69.9(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 125.8 . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 Fe 70.6(2) . . ?
C1 C5 Fe 68.5(2) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 107.5(4) . . ?
C7 C6 Fe 70.5(2) . . ?
C10 C6 Fe 67.8(2) . . ?
C7 C6 H6 126.3 . . ?
C10 C6 H6 126.3 . . ?
Fe C6 H6 126.3 . . ?
C8 C7 C6 109.2(4) . . ?
C8 C7 Fe 69.6(2) . . ?
C6 C7 Fe 69.0(2) . . ?
C8 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
Fe C7 H7 125.4 . . ?
C7 C8 C9 107.9(4) . . ?
C7 C8 Fe 70.5(2) . . ?
C9 C8 Fe 68.4(2) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.0 . . ?
C8 C9 C10 108.6(4) . . ?
C8 C9 Fe 70.9(2) . . ?
C10 C9 Fe 68.5(2) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 125.7 . . ?
C9 C10 C6 106.8(3) . . ?
C9 C10 P2 121.5(3) . . ?
C6 C10 P2 131.5(3) . . ?
C9 C10 Fe 69.7(2) . . ?
C6 C10 Fe 70.7(2) . . ?
P2 C10 Fe 121.09(18) . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 119.6(3) . . ?
C16 C11 P1 121.2(3) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.1(3) . . ?
C18 C17 P1 122.2(3) . . ?
C22 C17 P1 118.3(3) . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 119.0(3) . . ?
C28 C23 P2 123.5(3) . . ?
C24 C23 P2 117.5(3) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 119.5(3) . . ?
C34 C29 P2 121.0(3) . . ?
C30 C29 P2 119.3(3) . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 S2 131.7(3) . . ?
C36 C35 S1 124.2(3) . . ?
S2 C35 S1 104.04(19) . . ?
C35 C36 C39 128.0(3) . . ?
C35 C36 C37 117.9(3) . . ?
C39 C36 C37 114.0(3) . . ?
O1 C37 C38 122.1(4) . . ?
O1 C37 C36 122.8(4) . . ?
C38 C37 C36 115.2(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 C36 119.0(4) . . ?
O2 C39 C40 120.0(4) . . ?
C36 C39 C40 121.0(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C11 P1 C1 C2 59.1(3) . . . . ?
C17 P1 C1 C2 167.6(3) . . . . ?
Ni P1 C1 C2 -66.3(3) . . . . ?
C11 P1 C1 C5 -125.8(3) . . . . ?
C17 P1 C1 C5 -17.3(4) . . . . ?
Ni P1 C1 C5 108.8(3) . . . . ?
C11 P1 C1 Fe 146.7(2) . . . . ?
C17 P1 C1 Fe -104.8(2) . . . . ?
Ni P1 C1 Fe 21.3(3) . . . . ?
C5 C1 C2 C3 -0.6(4) . . . . ?
P1 C1 C2 C3 175.3(3) . . . . ?
Fe C1 C2 C3 60.0(3) . . . . ?
C5 C1 C2 Fe -60.6(2) . . . . ?
P1 C1 C2 Fe 115.3(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
Fe C2 C3 C4 59.1(3) . . . . ?
C1 C2 C3 Fe -58.7(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
Fe C3 C4 C5 58.5(3) . . . . ?
C2 C3 C4 Fe -58.4(3) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
Fe C4 C5 C1 58.6(3) . . . . ?
C3 C4 C5 Fe -59.0(3) . . . . ?
C2 C1 C5 C4 0.6(4) . . . . ?
P1 C1 C5 C4 -175.3(3) . . . . ?
Fe C1 C5 C4 -59.9(3) . . . . ?
C2 C1 C5 Fe 60.5(2) . . . . ?
P1 C1 C5 Fe -115.4(3) . . . . ?
C10 C6 C7 C8 -0.3(4) . . . . ?
Fe C6 C7 C8 -58.1(3) . . . . ?
C10 C6 C7 Fe 57.8(2) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
Fe C7 C8 C9 -58.4(3) . . . . ?
C6 C7 C8 Fe 57.7(3) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
Fe C8 C9 C10 -58.3(3) . . . . ?
C7 C8 C9 Fe 59.6(3) . . . . ?
C8 C9 C10 C6 -1.5(4) . . . . ?
Fe C9 C10 C6 -61.3(2) . . . . ?
C8 C9 C10 P2 174.6(3) . . . . ?
Fe C9 C10 P2 114.8(3) . . . . ?
C8 C9 C10 Fe 59.8(3) . . . . ?
C7 C6 C10 C9 1.1(4) . . . . ?
Fe C6 C10 C9 60.7(2) . . . . ?
C7 C6 C10 P2 -174.4(3) . . . . ?
Fe C6 C10 P2 -114.8(3) . . . . ?
C7 C6 C10 Fe -59.6(3) . . . . ?
C23 P2 C10 C9 -147.7(3) . . . . ?
C29 P2 C10 C9 102.7(3) . . . . ?
Ni P2 C10 C9 -21.2(3) . . . . ?
C23 P2 C10 C6 27.2(4) . . . . ?
C29 P2 C10 C6 -82.4(4) . . . . ?
Ni P2 C10 C6 153.7(3) . . . . ?
C23 P2 C10 Fe -63.8(2) . . . . ?
C29 P2 C10 Fe -173.4(2) . . . . ?
Ni P2 C10 Fe 62.7(2) . . . . ?
C1 P1 C11 C12 -151.4(3) . . . . ?
C17 P1 C11 C12 104.9(3) . . . . ?
Ni P1 C11 C12 -18.9(3) . . . . ?
C1 P1 C11 C16 28.2(3) . . . . ?
C17 P1 C11 C16 -75.5(3) . . . . ?
Ni P1 C11 C16 160.7(3) . . . . ?
C16 C11 C12 C13 0.7(6) . . . . ?
P1 C11 C12 C13 -179.8(3) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 C11 1.9(6) . . . . ?
C12 C11 C16 C15 -1.8(6) . . . . ?
P1 C11 C16 C15 178.6(3) . . . . ?
C1 P1 C17 C18 -81.6(3) . . . . ?
C11 P1 C17 C18 24.6(3) . . . . ?
Ni P1 C17 C18 146.6(3) . . . . ?
C1 P1 C17 C22 91.6(3) . . . . ?
C11 P1 C17 C22 -162.3(3) . . . . ?
Ni P1 C17 C22 -40.2(3) . . . . ?
C22 C17 C18 C19 -0.7(5) . . . . ?
P1 C17 C18 C19 172.4(3) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C21 C22 C17 -1.0(6) . . . . ?
C18 C17 C22 C21 1.2(5) . . . . ?
P1 C17 C22 C21 -172.1(3) . . . . ?
C10 P2 C23 C28 -46.1(3) . . . . ?
C29 P2 C23 C28 63.6(3) . . . . ?
Ni P2 C23 C28 -170.3(3) . . . . ?
C10 P2 C23 C24 132.1(3) . . . . ?
C29 P2 C23 C24 -118.2(3) . . . . ?
Ni P2 C23 C24 7.9(3) . . . . ?
C28 C23 C24 C25 2.9(5) . . . . ?
P2 C23 C24 C25 -175.4(3) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C24 C25 C26 C27 -3.0(6) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
C26 C27 C28 C23 3.3(6) . . . . ?
C24 C23 C28 C27 -5.1(5) . . . . ?
P2 C23 C28 C27 173.1(3) . . . . ?
C10 P2 C29 C34 141.9(3) . . . . ?
C23 P2 C29 C34 29.0(4) . . . . ?
Ni P2 C29 C34 -97.0(3) . . . . ?
C10 P2 C29 C30 -44.2(3) . . . . ?
C23 P2 C29 C30 -157.0(3) . . . . ?
Ni P2 C29 C30 76.9(3) . . . . ?
C34 C29 C30 C31 -2.4(6) . . . . ?
P2 C29 C30 C31 -176.4(3) . . . . ?
C29 C30 C31 C32 1.5(7) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C32 C33 C34 C29 -0.3(7) . . . . ?
C30 C29 C34 C33 1.8(6) . . . . ?
P2 C29 C34 C33 175.7(3) . . . . ?
Ni S2 C35 C36 -179.8(4) . . . . ?
Ni S2 C35 S1 3.11(15) . . . . ?
Ni S1 C35 C36 179.6(3) . . . . ?
Ni S1 C35 S2 -3.10(15) . . . . ?
S2 C35 C36 C39 6.4(6) . . . . ?
S1 C35 C36 C39 -177.1(3) . . . . ?
S2 C35 C36 C37 -169.5(3) . . . . ?
S1 C35 C36 C37 7.0(5) . . . . ?
C35 C36 C37 O1 -86.9(5) . . . . ?
C39 C36 C37 O1 96.6(5) . . . . ?
C35 C36 C37 C38 93.5(4) . . . . ?
C39 C36 C37 C38 -83.0(4) . . . . ?
C35 C36 C39 O2 -176.5(4) . . . . ?
C37 C36 C39 O2 -0.5(5) . . . . ?
C35 C36 C39 C40 6.0(6) . . . . ?
C37 C36 C39 C40 -178.0(4) . . . . ?

_refine_diff_density_max         1.998
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.130


_exptl_crystal_recrystallization_method 'filtered and concentrated from CH2Cl2'
####################################################################### 
# 
# 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_D-2
_database_code_depnum_ccdc_archive 'CCDC 1819354'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H29 Fe N Ni O2 P2 S2'
_chemical_formula_sum            'C36 H29 Fe N Ni O2 P2 S2'
_chemical_formula_weight         748.22

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.6461(4)
_cell_length_b                   11.3737(4)
_cell_length_c                   13.8985(5)
_cell_angle_alpha                88.555(3)
_cell_angle_beta                 75.444(3)
_cell_angle_gamma                77.432(3)
_cell_volume                     1589.09(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8762
_cell_measurement_theta_min      3.6180
_cell_measurement_theta_max      29.3170

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.317
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_T_min  0.91642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.894
_oxdiff_exptl_absorpt_empirical_full_max 1.166
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            23385
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.494
_diffrn_reflns_theta_max         30.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8325
_reflns_number_gt                6798
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0379P)²+1.5791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8325
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Ni Ni 0.43887(3) 0.58218(3) 0.23232(2) 0.01598(8) Uani 1 1 d . . . . .
Fe Fe 0.27833(3) 0.93470(3) 0.16753(2) 0.01587(8) Uani 1 1 d . . . . .
P1 P 0.53160(6) 0.74022(6) 0.23021(5) 0.01604(13) Uani 1 1 d . . . . .
P2 P 0.22911(6) 0.67693(6) 0.27311(4) 0.01555(13) Uani 1 1 d . . . . .
S1 S 0.63566(6) 0.45568(6) 0.18883(6) 0.02872(16) Uani 1 1 d . . . . .
S2 S 0.38500(6) 0.40606(6) 0.24034(5) 0.02383(14) Uani 1 1 d . . . . .
N N 0.7349(2) 0.1635(2) 0.20905(17) 0.0265(5) Uani 1 1 d . . . . .
O1 O 0.82096(19) 0.22390(19) 0.18095(16) 0.0363(5) Uani 1 1 d . . . . .
O2 O 0.7641(2) 0.05540(18) 0.22510(18) 0.0408(5) Uani 1 1 d . . . . .
C1 C 0.4435(2) 0.8939(2) 0.22000(18) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.4683(2) 0.9632(2) 0.13183(18) 0.0194(5) Uani 1 1 d . . . . .
H2 H 0.537591 0.936135 0.068627 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3752(2) 1.0760(2) 0.14949(19) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.367176 1.141480 0.100564 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2934(2) 1.0783(2) 0.24809(19) 0.0214(5) Uani 1 1 d . . . . .
H4 H 0.218415 1.145809 0.280517 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3352(2) 0.9667(2) 0.29181(18) 0.0188(5) Uani 1 1 d . . . . .
H5 H 0.295547 0.943018 0.360679 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1914(2) 0.7927(2) 0.18777(18) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.2680(2) 0.7925(2) 0.08648(18) 0.0205(5) Uani 1 1 d . . . . .
H7 H 0.344723 0.727521 0.052162 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2152(3) 0.9015(3) 0.04372(19) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.250362 0.927396 -0.025298 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1067(3) 0.9687(2) 0.1168(2) 0.0247(5) Uani 1 1 d . . . . .
H9 H 0.052754 1.050121 0.108202 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0908(2) 0.9022(2) 0.20538(19) 0.0213(5) Uani 1 1 d . . . . .
H10 H 0.022328 0.927917 0.269257 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6767(2) 0.7302(2) 0.12517(18) 0.0174(5) Uani 1 1 d . . . . .
C12 C 0.6815(2) 0.6712(2) 0.03744(19) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.611081 0.634134 0.033409 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7891(3) 0.6664(2) -0.0442(2) 0.0253(6) Uani 1 1 d . . . . .
H13 H 0.792738 0.625135 -0.103776 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8912(3) 0.7217(3) -0.0391(2) 0.0261(6) Uani 1 1 d . . . . .
H14 H 0.965110 0.718015 -0.094866 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8852(2) 0.7817(2) 0.0470(2) 0.0246(5) Uani 1 1 d . . . . .
H15 H 0.954756 0.820388 0.050063 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7796(2) 0.7865(2) 0.12890(19) 0.0214(5) Uani 1 1 d . . . . .
H16 H 0.776738 0.828135 0.188051 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5914(2) 0.7497(2) 0.34157(18) 0.0194(5) Uani 1 1 d . . . . .
C18 C 0.6069(3) 0.8594(3) 0.3755(2) 0.0270(6) Uani 1 1 d . . . . .
H18 H 0.589212 0.930329 0.339191 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6482(3) 0.8647(3) 0.4624(2) 0.0361(7) Uani 1 1 d . . . . .
H19 H 0.659871 0.938885 0.484739 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6724(3) 0.7618(3) 0.5164(2) 0.0381(7) Uani 1 1 d . . . . .
H20 H 0.698622 0.765949 0.576475 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6584(3) 0.6535(3) 0.4829(2) 0.0348(7) Uani 1 1 d . . . . .
H21 H 0.676310 0.582880 0.519539 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6185(3) 0.6471(3) 0.3963(2) 0.0262(6) Uani 1 1 d . . . . .
H22 H 0.609373 0.571904 0.373864 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1747(2) 0.7449(2) 0.39837(18) 0.0190(5) Uani 1 1 d . . . . .
C24 C 0.2657(3) 0.7301(3) 0.45676(19) 0.0252(6) Uani 1 1 d . . . . .
H24 H 0.353828 0.685143 0.430756 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2292(3) 0.7805(3) 0.5525(2) 0.0342(7) Uani 1 1 d . . . . .
H25 H 0.291893 0.770232 0.591753 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1011(4) 0.8453(3) 0.5900(2) 0.0398(8) Uani 1 1 d . . . . .
H26 H 0.076076 0.881956 0.654695 0.048 Uiso 1 1 calc R U . . .
C27 C 0.0088(3) 0.8574(3) 0.5338(2) 0.0378(7) Uani 1 1 d . . . . .
H27 H -0.079672 0.901171 0.560690 0.045 Uiso 1 1 calc R U . . .
C28 C 0.0442(3) 0.8061(2) 0.4389(2) 0.0276(6) Uani 1 1 d . . . . .
H28 H -0.020355 0.812723 0.401506 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1070(2) 0.5858(2) 0.27755(18) 0.0185(5) Uani 1 1 d . . . . .
C30 C 0.0806(3) 0.5094(2) 0.3567(2) 0.0251(5) Uani 1 1 d . . . . .
H30 H 0.125333 0.506294 0.408199 0.030 Uiso 1 1 calc R U . . .
C31 C -0.0101(3) 0.4384(3) 0.3604(2) 0.0288(6) Uani 1 1 d . . . . .
H31 H -0.027805 0.386621 0.414479 0.035 Uiso 1 1 calc R U . . .
C32 C -0.0754(3) 0.4424(2) 0.2857(2) 0.0276(6) Uani 1 1 d . . . . .
H32 H -0.137426 0.392957 0.288319 0.033 Uiso 1 1 calc R U . . .
C33 C -0.0504(3) 0.5182(2) 0.2073(2) 0.0267(6) Uani 1 1 d . . . . .
H33 H -0.096060 0.521629 0.156325 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0412(2) 0.5891(2) 0.2029(2) 0.0221(5) Uani 1 1 d . . . . .
H34 H 0.059168 0.640228 0.148405 0.026 Uiso 1 1 calc R U . . .
C35 C 0.5567(2) 0.3417(2) 0.21613(17) 0.0197(5) Uani 1 1 d . . . . .
C36 C 0.5994(3) 0.2193(2) 0.2242(2) 0.0268(6) Uani 1 1 d . . . . .
H36 H 0.535185 0.170902 0.240555 0.032 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
Ni S2 2.1932(7) . ?
Ni P2 2.1947(6) . ?
Ni S1 2.2182(7) . ?
Ni P1 2.2275(7) . ?
Fe C6 2.010(2) . ?
Fe C1 2.028(2) . ?
Fe C7 2.031(2) . ?
Fe C5 2.033(2) . ?
Fe C10 2.045(2) . ?
Fe C2 2.052(2) . ?
Fe C4 2.060(2) . ?
Fe C8 2.069(3) . ?
Fe C3 2.069(2) . ?
Fe C9 2.076(2) . ?
P1 C1 1.815(2) . ?
P1 C11 1.824(2) . ?
P1 C17 1.829(2) . ?
P2 C6 1.798(2) . ?
P2 C29 1.820(2) . ?
P2 C23 1.825(2) . ?
S1 C35 1.679(3) . ?
S2 C35 1.764(2) . ?
N O2 1.230(3) . ?
N O1 1.242(3) . ?
N C36 1.409(3) . ?
C1 C5 1.435(3) . ?
C1 C2 1.439(3) . ?
C2 C3 1.425(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.425(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.424(4) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.435(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.426(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.419(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.421(4) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.391(3) . ?
C11 C16 1.396(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.394(4) . ?
C17 C18 1.402(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.392(3) . ?
C23 C24 1.394(4) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.385(3) . ?
C29 C30 1.396(4) . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni P2 91.74(3) . . ?
S2 Ni S1 77.51(3) . . ?
P2 Ni S1 169.11(3) . . ?
S2 Ni P1 168.44(3) . . ?
P2 Ni P1 98.75(3) . . ?
S1 Ni P1 92.11(3) . . ?
C6 Fe C1 108.25(9) . . ?
C6 Fe C7 41.71(10) . . ?
C1 Fe C7 109.96(10) . . ?
C6 Fe C5 109.65(10) . . ?
C1 Fe C5 41.39(9) . . ?
C7 Fe C5 139.09(10) . . ?
C6 Fe C10 41.45(9) . . ?
C1 Fe C10 137.19(10) . . ?
C7 Fe C10 69.21(10) . . ?
C5 Fe C10 110.24(10) . . ?
C6 Fe C2 137.25(10) . . ?
C1 Fe C2 41.30(10) . . ?
C7 Fe C2 110.40(10) . . ?
C5 Fe C2 68.95(10) . . ?
C10 Fe C2 178.38(10) . . ?
C6 Fe C4 139.30(10) . . ?
C1 Fe C4 69.09(10) . . ?
C7 Fe C4 178.67(10) . . ?
C5 Fe C4 40.72(10) . . ?
C10 Fe C4 112.12(10) . . ?
C2 Fe C4 68.27(10) . . ?
C6 Fe C8 69.16(10) . . ?
C1 Fe C8 139.89(10) . . ?
C7 Fe C8 40.69(10) . . ?
C5 Fe C8 178.32(10) . . ?
C10 Fe C8 68.08(10) . . ?
C2 Fe C8 112.73(10) . . ?
C4 Fe C8 139.55(11) . . ?
C6 Fe C3 177.20(10) . . ?
C1 Fe C3 68.95(10) . . ?
C7 Fe C3 138.57(10) . . ?
C5 Fe C3 68.44(10) . . ?
C10 Fe C3 140.81(10) . . ?
C2 Fe C3 40.44(10) . . ?
C4 Fe C3 40.37(10) . . ?
C8 Fe C3 112.80(10) . . ?
C6 Fe C9 68.94(10) . . ?
C1 Fe C9 177.17(10) . . ?
C7 Fe C9 68.33(10) . . ?
C5 Fe C9 138.58(10) . . ?
C10 Fe C9 40.33(10) . . ?
C2 Fe C9 141.16(10) . . ?
C4 Fe C9 112.66(10) . . ?
C8 Fe C9 40.06(11) . . ?
C3 Fe C9 113.85(10) . . ?
C1 P1 C11 100.52(11) . . ?
C1 P1 C17 102.65(11) . . ?
C11 P1 C17 105.81(11) . . ?
C1 P1 Ni 122.85(8) . . ?
C11 P1 Ni 111.69(8) . . ?
C17 P1 Ni 111.59(9) . . ?
C6 P2 C29 103.85(11) . . ?
C6 P2 C23 108.04(11) . . ?
C29 P2 C23 101.28(11) . . ?
C6 P2 Ni 112.42(8) . . ?
C29 P2 Ni 116.60(8) . . ?
C23 P2 Ni 113.57(8) . . ?
C35 S1 Ni 88.16(8) . . ?
C35 S2 Ni 86.88(9) . . ?
O2 N O1 122.0(2) . . ?
O2 N C36 118.3(2) . . ?
O1 N C36 119.8(2) . . ?
C5 C1 C2 107.2(2) . . ?
C5 C1 P1 128.62(19) . . ?
C2 C1 P1 124.14(18) . . ?
C5 C1 Fe 69.51(13) . . ?
C2 C1 Fe 70.26(13) . . ?
P1 C1 Fe 122.91(12) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 Fe 70.41(14) . . ?
C1 C2 Fe 68.44(13) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 Fe 69.46(14) . . ?
C2 C3 Fe 69.15(14) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 125.9 . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 Fe 68.65(13) . . ?
C3 C4 Fe 70.17(14) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 125.9 . . ?
C4 C5 C1 108.3(2) . . ?
C4 C5 Fe 70.63(14) . . ?
C1 C5 Fe 69.10(13) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 125.8 . . ?
C10 C6 C7 107.3(2) . . ?
C10 C6 P2 129.15(19) . . ?
C7 C6 P2 123.42(18) . . ?
C10 C6 Fe 70.59(14) . . ?
C7 C6 Fe 69.95(14) . . ?
P2 C6 Fe 121.86(12) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 Fe 71.06(14) . . ?
C6 C7 Fe 68.34(13) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 126.1 . . ?
C9 C8 C7 108.3(2) . . ?
C9 C8 Fe 70.25(14) . . ?
C7 C8 Fe 68.24(14) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 125.8 . . ?
C8 C9 C10 108.3(2) . . ?
C8 C9 Fe 69.70(14) . . ?
C10 C9 Fe 68.67(14) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 125.8 . . ?
C9 C10 C6 108.2(2) . . ?
C9 C10 Fe 71.00(14) . . ?
C6 C10 Fe 67.96(13) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 125.9 . . ?
C12 C11 C16 119.1(2) . . ?
C12 C11 P1 119.41(18) . . ?
C16 C11 P1 121.37(18) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 118.7(2) . . ?
C22 C17 P1 119.88(19) . . ?
C18 C17 P1 121.4(2) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C28 C23 C24 119.1(2) . . ?
C28 C23 P2 122.2(2) . . ?
C24 C23 P2 118.65(19) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C34 C29 C30 119.2(2) . . ?
C34 C29 P2 121.34(19) . . ?
C30 C29 P2 119.45(19) . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 S1 133.5(2) . . ?
C36 C35 S2 119.8(2) . . ?
S1 C35 S2 106.63(13) . . ?
C35 C36 N 122.4(2) . . ?
C35 C36 H36 118.8 . . ?
N C36 H36 118.8 . . ?

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
C11 P1 C1 C5 -165.9(2) . . . . ?
C17 P1 C1 C5 -56.9(2) . . . . ?
Ni P1 C1 C5 69.5(2) . . . . ?
C11 P1 C1 C2 17.7(2) . . . . ?
C17 P1 C1 C2 126.7(2) . . . . ?
Ni P1 C1 C2 -106.85(19) . . . . ?
C11 P1 C1 Fe 105.01(15) . . . . ?
C17 P1 C1 Fe -145.98(14) . . . . ?
Ni P1 C1 Fe -19.56(18) . . . . ?
C5 C1 C2 C3 -0.6(3) . . . . ?
P1 C1 C2 C3 176.39(17) . . . . ?
Fe C1 C2 C3 59.38(17) . . . . ?
C5 C1 C2 Fe -60.00(16) . . . . ?
P1 C1 C2 Fe 117.01(18) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
Fe C2 C3 C4 58.66(17) . . . . ?
C1 C2 C3 Fe -58.17(16) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
Fe C3 C4 C5 58.29(16) . . . . ?
C2 C3 C4 Fe -58.47(17) . . . . ?
C3 C4 C5 C1 -0.2(3) . . . . ?
Fe C4 C5 C1 59.03(16) . . . . ?
C3 C4 C5 Fe -59.23(17) . . . . ?
C2 C1 C5 C4 0.5(3) . . . . ?
P1 C1 C5 C4 -176.32(18) . . . . ?
Fe C1 C5 C4 -59.97(16) . . . . ?
C2 C1 C5 Fe 60.48(16) . . . . ?
P1 C1 C5 Fe -116.35(19) . . . . ?
C29 P2 C6 C10 81.2(2) . . . . ?
C23 P2 C6 C10 -25.8(3) . . . . ?
Ni P2 C6 C10 -151.9(2) . . . . ?
C29 P2 C6 C7 -102.9(2) . . . . ?
C23 P2 C6 C7 150.09(19) . . . . ?
Ni P2 C6 C7 24.0(2) . . . . ?
C29 P2 C6 Fe 171.30(13) . . . . ?
C23 P2 C6 Fe 64.31(16) . . . . ?
Ni P2 C6 Fe -61.80(15) . . . . ?
C10 C6 C7 C8 0.7(3) . . . . ?
P2 C6 C7 C8 -175.98(17) . . . . ?
Fe C6 C7 C8 -60.36(17) . . . . ?
C10 C6 C7 Fe 61.03(16) . . . . ?
P2 C6 C7 Fe -115.62(18) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
Fe C7 C8 C9 -58.96(17) . . . . ?
C6 C7 C8 Fe 58.66(16) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
Fe C8 C9 C10 -57.91(17) . . . . ?
C7 C8 C9 Fe 57.73(17) . . . . ?
C8 C9 C10 C6 0.6(3) . . . . ?
Fe C9 C10 C6 -57.95(16) . . . . ?
C8 C9 C10 Fe 58.54(18) . . . . ?
C7 C6 C10 C9 -0.8(3) . . . . ?
P2 C6 C10 C9 175.61(18) . . . . ?
Fe C6 C10 C9 59.84(17) . . . . ?
C7 C6 C10 Fe -60.61(16) . . . . ?
P2 C6 C10 Fe 115.8(2) . . . . ?
C1 P1 C11 C12 -101.5(2) . . . . ?
C17 P1 C11 C12 152.0(2) . . . . ?
Ni P1 C11 C12 30.4(2) . . . . ?
C1 P1 C11 C16 74.7(2) . . . . ?
C17 P1 C11 C16 -31.8(2) . . . . ?
Ni P1 C11 C16 -153.39(18) . . . . ?
C16 C11 C12 C13 1.5(4) . . . . ?
P1 C11 C12 C13 177.8(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
P1 C11 C16 C15 -177.2(2) . . . . ?
C1 P1 C17 C22 155.4(2) . . . . ?
C11 P1 C17 C22 -99.7(2) . . . . ?
Ni P1 C17 C22 22.0(2) . . . . ?
C1 P1 C17 C18 -22.5(2) . . . . ?
C11 P1 C17 C18 82.4(2) . . . . ?
Ni P1 C17 C18 -155.90(19) . . . . ?
C22 C17 C18 C19 -0.2(4) . . . . ?
P1 C17 C18 C19 177.8(2) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C17 -0.1(4) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
P1 C17 C22 C21 -177.3(2) . . . . ?
C6 P2 C23 C28 56.3(2) . . . . ?
C29 P2 C23 C28 -52.5(2) . . . . ?
Ni P2 C23 C28 -178.27(19) . . . . ?
C6 P2 C23 C24 -126.6(2) . . . . ?
C29 P2 C23 C24 124.7(2) . . . . ?
Ni P2 C23 C24 -1.1(2) . . . . ?
C28 C23 C24 C25 -3.0(4) . . . . ?
P2 C23 C24 C25 179.8(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 1.8(5) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C26 C27 C28 C23 -1.8(4) . . . . ?
C24 C23 C28 C27 3.8(4) . . . . ?
P2 C23 C28 C27 -179.1(2) . . . . ?
C6 P2 C29 C34 19.8(2) . . . . ?
C23 P2 C29 C34 131.8(2) . . . . ?
Ni P2 C29 C34 -104.4(2) . . . . ?
C6 P2 C29 C30 -161.4(2) . . . . ?
C23 P2 C29 C30 -49.4(2) . . . . ?
Ni P2 C29 C30 74.3(2) . . . . ?
C34 C29 C30 C31 -0.2(4) . . . . ?
P2 C29 C30 C31 -179.0(2) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C29 -0.9(4) . . . . ?
C30 C29 C34 C33 0.6(4) . . . . ?
P2 C29 C34 C33 179.4(2) . . . . ?
Ni S1 C35 C36 -170.6(3) . . . . ?
Ni S1 C35 S2 7.76(11) . . . . ?
Ni S2 C35 C36 170.8(2) . . . . ?
Ni S2 C35 S1 -7.85(11) . . . . ?
S1 C35 C36 N 0.3(4) . . . . ?
S2 C35 C36 N -177.8(2) . . . . ?
O2 N C36 C35 174.5(2) . . . . ?
O1 N C36 C35 -4.9(4) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.083


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Et2O'
