# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_0-NiL
_database_code_depnum_ccdc_archive 'CCDC 2271076'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-06-20 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H35 Fe N Ni O P2 S2'
_chemical_formula_weight         834.35

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                   10.7721(3)
_cell_length_b                   13.5889(4)
_cell_length_c                   13.8513(5)
_cell_angle_alpha                86.809(3)
_cell_angle_beta                 74.723(3)
_cell_angle_gamma                72.872(3)
_cell_volume                     1868.64(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8756
_cell_measurement_theta_min      3.4890
_cell_measurement_theta_max      30.2100

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_T_min  0.70196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.790
_oxdiff_exptl_absorpt_empirical_full_max 1.378
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(5)
_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            18799
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         30.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9604
_reflns_number_gt                7811
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 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)+(0.0371P)²+0.9121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         9604
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0878
_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
Ni Ni 0.47243(3) 0.22625(2) 0.42918(2) 0.01346(7) Uani 1 1 d . . . . .
P1 P 0.31514(5) 0.26825(4) 0.34760(4) 0.01344(12) Uani 1 1 d . . . . .
P2 P 0.65191(5) 0.21617(4) 0.30279(4) 0.01374(12) Uani 1 1 d . . . . .
S1 S 0.32148(5) 0.24223(5) 0.57305(4) 0.01776(12) Uani 1 1 d . . . . .
S2 S 0.59881(5) 0.18293(5) 0.53595(4) 0.02043(13) Uani 1 1 d . . . . .
Fe Fe 0.51326(3) 0.15437(3) 0.13017(2) 0.01569(8) Uani 1 1 d . . . . .
C1 C 0.6521(2) 0.20260(18) 0.17319(15) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.5862(2) 0.27814(18) 0.11287(16) 0.0169(4) Uani 1 1 d . . . . .
H2 H 0.532770 0.350723 0.134207 0.020 Uiso 1 1 calc R U . . .
C3 C 0.6101(2) 0.23248(19) 0.01702(17) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.574816 0.266913 -0.040016 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6899(2) 0.1298(2) 0.01740(17) 0.0217(5) Uani 1 1 d . . . . .
H4 H 0.719956 0.078723 -0.039394 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7174(2) 0.10948(19) 0.11262(17) 0.0205(5) Uani 1 1 d . . . . .
H5 H 0.771773 0.042766 0.133837 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3090(2) 0.2014(2) 0.15293(17) 0.0210(5) Uani 1 1 d . . . . .
H6 H 0.254129 0.268912 0.133570 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3635(2) 0.1089(2) 0.09386(18) 0.0261(6) Uani 1 1 d . . . . .
H7 H 0.355884 0.100842 0.024515 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4336(3) 0.0317(2) 0.14760(19) 0.0273(6) Uani 1 1 d . . . . .
H8 H 0.483764 -0.040558 0.123062 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4244(2) 0.07408(18) 0.24182(17) 0.0207(5) Uani 1 1 d . . . . .
H9 H 0.464374 0.036502 0.295666 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3474(2) 0.18009(17) 0.24564(16) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.1469(2) 0.26968(18) 0.42092(16) 0.0170(5) Uani 1 1 d . . . . .
C12 C 0.0948(2) 0.1891(2) 0.41490(17) 0.0227(5) Uani 1 1 d . . . . .
H12 H 0.146394 0.131820 0.371148 0.027 Uiso 1 1 calc R U . . .
C13 C -0.0335(2) 0.1921(2) 0.47304(19) 0.0278(6) Uani 1 1 d . . . . .
H13 H -0.069219 0.136853 0.468755 0.033 Uiso 1 1 calc R U . . .
C14 C -0.1086(2) 0.2751(2) 0.53687(18) 0.0260(6) Uani 1 1 d . . . . .
H14 H -0.196023 0.277105 0.576493 0.031 Uiso 1 1 calc R U . . .
C15 C -0.0566(2) 0.3551(2) 0.54292(18) 0.0248(5) Uani 1 1 d . . . . .
H15 H -0.108605 0.412175 0.586872 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0706(2) 0.35337(19) 0.48570(17) 0.0200(5) Uani 1 1 d . . . . .
H16 H 0.105690 0.408827 0.490488 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2834(2) 0.39643(17) 0.29376(16) 0.0156(4) Uani 1 1 d . . . . .
C18 C 0.1743(2) 0.43626(19) 0.25205(17) 0.0214(5) Uani 1 1 d . . . . .
H18 H 0.113493 0.397451 0.253701 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1544(3) 0.5317(2) 0.20843(19) 0.0277(6) Uani 1 1 d . . . . .
H19 H 0.080609 0.557854 0.179615 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2422(3) 0.5897(2) 0.20661(19) 0.0297(6) Uani 1 1 d . . . . .
H20 H 0.229455 0.654717 0.175451 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3480(2) 0.55220(19) 0.2504(2) 0.0275(6) Uani 1 1 d . . . . .
H21 H 0.407095 0.592068 0.250466 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3679(2) 0.45613(19) 0.29434(18) 0.0212(5) Uani 1 1 d . . . . .
H22 H 0.440040 0.431153 0.325029 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7979(2) 0.10763(18) 0.30714(16) 0.0164(4) Uani 1 1 d . . . . .
C24 C 0.7789(2) 0.01735(19) 0.35194(17) 0.0203(5) Uani 1 1 d . . . . .
H24 H 0.690856 0.014827 0.385507 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8881(2) -0.0693(2) 0.3479(2) 0.0271(5) Uani 1 1 d . . . . .
H25 H 0.874795 -0.130461 0.379745 0.033 Uiso 1 1 calc R U . . .
C26 C 1.0164(2) -0.0664(2) 0.2974(2) 0.0283(6) Uani 1 1 d . . . . .
H26 H 1.090823 -0.126002 0.293842 0.034 Uiso 1 1 calc R U . . .
C27 C 1.0364(2) 0.0226(2) 0.25245(19) 0.0261(6) Uani 1 1 d . . . . .
H27 H 1.124597 0.024275 0.218191 0.031 Uiso 1 1 calc R U . . .
C28 C 0.9280(2) 0.1097(2) 0.25703(17) 0.0220(5) Uani 1 1 d . . . . .
H28 H 0.942268 0.171054 0.226042 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7091(2) 0.33042(17) 0.30105(17) 0.0167(4) Uani 1 1 d . . . . .
C30 C 0.7897(2) 0.35921(19) 0.21452(18) 0.0211(5) Uani 1 1 d . . . . .
H30 H 0.813869 0.319984 0.154227 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8346(2) 0.4444(2) 0.21572(19) 0.0247(5) Uani 1 1 d . . . . .
H31 H 0.891518 0.462011 0.156685 0.030 Uiso 1 1 calc R U . . .
C32 C 0.7977(2) 0.5041(2) 0.3017(2) 0.0268(6) Uani 1 1 d . . . . .
H32 H 0.828293 0.562838 0.302057 0.032 Uiso 1 1 calc R U . . .
C33 C 0.7157(2) 0.4773(2) 0.3872(2) 0.0278(6) Uani 1 1 d . . . . .
H33 H 0.688686 0.518785 0.446348 0.033 Uiso 1 1 calc R U . . .
C34 C 0.6724(2) 0.39108(19) 0.38793(18) 0.0212(5) Uani 1 1 d . . . . .
H34 H 0.617448 0.372968 0.447757 0.025 Uiso 1 1 calc R U . . .
C35 C 0.4510(2) 0.21693(17) 0.63225(16) 0.0157(4) Uani 1 1 d . . . . .
C36 C 0.4426(2) 0.22472(17) 0.73188(16) 0.0164(4) Uani 1 1 d . . . . .
C37 C 0.5658(2) 0.20562(18) 0.75893(16) 0.0189(5) Uani 1 1 d . . . . .
N N 0.6650(2) 0.18920(18) 0.78145(15) 0.0271(5) Uani 1 1 d . . . . .
C38 C 0.3145(2) 0.24798(19) 0.81109(17) 0.0205(5) Uani 1 1 d . . . . .
C39 C 0.2203(3) 0.1962(2) 0.81312(19) 0.0281(6) Uani 1 1 d . . . . .
H39 H 0.239495 0.144592 0.763436 0.034 Uiso 1 1 calc R U . . .
C40 C 0.0984(3) 0.2182(2) 0.8863(2) 0.0364(7) Uani 1 1 d . . . . .
H40 H 0.034578 0.182655 0.886117 0.044 Uiso 1 1 calc R U . . .
C41 C 0.0716(3) 0.2930(3) 0.9596(2) 0.0375(7) Uani 1 1 d . . . . .
H41 H -0.011668 0.309173 1.009289 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1634(2) 0.3436(2) 0.96105(18) 0.0294(6) Uani 1 1 d . . . . .
H42 H 0.144612 0.393226 1.012561 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2850(2) 0.32250(19) 0.88708(17) 0.0207(5) Uani 1 1 d . . . . .
O O 0.38039(16) 0.37179(14) 0.88143(12) 0.0252(4) Uani 1 1 d . . . . .
C44 C 0.3574(3) 0.4452(2) 0.95893(19) 0.0306(6) Uani 1 1 d . . . . .
H44A H 0.434471 0.472696 0.947106 0.046 Uiso 1 1 calc R U . . .
H44B H 0.345975 0.411612 1.023825 0.046 Uiso 1 1 calc R U . . .
H44C H 0.275957 0.501573 0.959004 0.046 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 S1 2.1898(6) . ?
Ni P1 2.2003(6) . ?
Ni S2 2.2088(6) . ?
Ni P2 2.2156(6) . ?
P1 C10 1.799(2) . ?
P1 C11 1.824(2) . ?
P1 C17 1.829(2) . ?
P2 C1 1.814(2) . ?
P2 C23 1.824(2) . ?
P2 C29 1.828(2) . ?
S1 C35 1.739(2) . ?
S2 C35 1.745(2) . ?
Fe C10 2.015(2) . ?
Fe C1 2.028(2) . ?
Fe C2 2.034(2) . ?
Fe C9 2.036(2) . ?
Fe C6 2.044(2) . ?
Fe C5 2.052(2) . ?
Fe C8 2.064(2) . ?
Fe C3 2.068(2) . ?
Fe C7 2.070(2) . ?
Fe C4 2.071(2) . ?
C1 C2 1.429(3) . ?
C1 C5 1.443(3) . ?
C2 C3 1.425(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.407(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.421(3) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.421(3) . ?
C6 C10 1.440(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.402(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.423(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.431(3) . ?
C9 H9 1.0000 . ?
C11 C12 1.385(3) . ?
C11 C16 1.396(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.388(3) . ?
C17 C18 1.398(3) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 C34 1.397(3) . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.367(3) . ?
C36 C37 1.421(3) . ?
C36 C38 1.481(3) . ?
C37 N 1.148(3) . ?
C38 C39 1.388(3) . ?
C38 C43 1.410(3) . ?
C39 C40 1.394(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(3) . ?
C42 H42 0.9500 . ?
C43 O 1.367(3) . ?
O C44 1.429(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
S1 Ni P1 91.31(2) . . ?
S1 Ni S2 77.97(2) . . ?
P1 Ni S2 169.13(2) . . ?
S1 Ni P2 167.93(2) . . ?
P1 Ni P2 99.72(2) . . ?
S2 Ni P2 91.12(2) . . ?
C10 P1 C11 103.18(10) . . ?
C10 P1 C17 105.54(10) . . ?
C11 P1 C17 101.63(10) . . ?
C10 P1 Ni 112.86(8) . . ?
C11 P1 Ni 115.65(8) . . ?
C17 P1 Ni 116.43(7) . . ?
C1 P2 C23 98.98(10) . . ?
C1 P2 C29 102.55(10) . . ?
C23 P2 C29 105.01(10) . . ?
C1 P2 Ni 122.90(7) . . ?
C23 P2 Ni 114.61(8) . . ?
C29 P2 Ni 110.71(7) . . ?
C35 S1 Ni 88.47(7) . . ?
C35 S2 Ni 87.71(7) . . ?
C10 Fe C1 107.97(8) . . ?
C10 Fe C2 110.18(9) . . ?
C1 Fe C2 41.20(9) . . ?
C10 Fe C9 41.36(9) . . ?
C1 Fe C9 109.99(9) . . ?
C2 Fe C9 139.39(9) . . ?
C10 Fe C6 41.53(9) . . ?
C1 Fe C6 136.70(9) . . ?
C2 Fe C6 110.37(10) . . ?
C9 Fe C6 69.11(10) . . ?
C10 Fe C5 136.53(9) . . ?
C1 Fe C5 41.43(8) . . ?
C2 Fe C5 68.87(9) . . ?
C9 Fe C5 110.02(10) . . ?
C6 Fe C5 177.81(9) . . ?
C10 Fe C8 68.77(9) . . ?
C1 Fe C8 140.24(11) . . ?
C2 Fe C8 178.27(10) . . ?
C9 Fe C8 40.62(9) . . ?
C6 Fe C8 67.91(10) . . ?
C5 Fe C8 112.85(10) . . ?
C10 Fe C3 140.36(10) . . ?
C1 Fe C3 68.82(9) . . ?
C2 Fe C3 40.65(8) . . ?
C9 Fe C3 177.97(10) . . ?
C6 Fe C3 112.90(10) . . ?
C5 Fe C3 67.97(10) . . ?
C8 Fe C3 139.43(9) . . ?
C10 Fe C7 68.74(9) . . ?
C1 Fe C7 176.68(9) . . ?
C2 Fe C7 138.82(11) . . ?
C9 Fe C7 67.98(10) . . ?
C6 Fe C7 40.42(9) . . ?
C5 Fe C7 141.41(9) . . ?
C8 Fe C7 39.65(11) . . ?
C3 Fe C7 113.29(10) . . ?
C10 Fe C4 176.50(9) . . ?
C1 Fe C4 68.60(8) . . ?
C2 Fe C4 67.85(9) . . ?
C9 Fe C4 138.43(10) . . ?
C6 Fe C4 141.57(10) . . ?
C5 Fe C4 40.32(9) . . ?
C8 Fe C4 113.28(9) . . ?
C3 Fe C4 39.75(10) . . ?
C7 Fe C4 114.69(9) . . ?
C2 C1 C5 107.11(19) . . ?
C2 C1 P2 127.80(16) . . ?
C5 C1 P2 125.06(18) . . ?
C2 C1 Fe 69.64(12) . . ?
C5 C1 Fe 70.17(12) . . ?
P2 C1 Fe 123.80(11) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 Fe 70.94(13) . . ?
C1 C2 Fe 69.16(13) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 125.8 . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 Fe 70.26(14) . . ?
C2 C3 Fe 68.41(13) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.0 . . ?
C3 C4 C5 109.0(2) . . ?
C3 C4 Fe 69.99(12) . . ?
C5 C4 Fe 69.10(12) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Fe C4 H4 125.5 . . ?
C4 C5 C1 107.5(2) . . ?
C4 C5 Fe 70.58(13) . . ?
C1 C5 Fe 68.40(12) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.2 . . ?
C7 C6 C10 107.5(2) . . ?
C7 C6 Fe 70.78(13) . . ?
C10 C6 Fe 68.16(12) . . ?
C7 C6 H6 126.3 . . ?
C10 C6 H6 126.3 . . ?
Fe C6 H6 126.3 . . ?
C8 C7 C6 108.7(2) . . ?
C8 C7 Fe 69.95(14) . . ?
C6 C7 Fe 68.81(12) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 125.6 . . ?
C7 C8 C9 108.7(2) . . ?
C7 C8 Fe 70.39(14) . . ?
C9 C8 Fe 68.63(13) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 125.7 . . ?
C8 C9 C10 107.7(2) . . ?
C8 C9 Fe 70.76(14) . . ?
C10 C9 Fe 68.53(13) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe C9 H9 126.2 . . ?
C9 C10 C6 107.47(19) . . ?
C9 C10 P1 124.35(17) . . ?
C6 C10 P1 128.12(18) . . ?
C9 C10 Fe 70.11(12) . . ?
C6 C10 Fe 70.31(12) . . ?
P1 C10 Fe 122.65(11) . . ?
C12 C11 C16 119.6(2) . . ?
C12 C11 P1 121.51(17) . . ?
C16 C11 P1 118.86(17) . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.8(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 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C22 C17 C18 118.9(2) . . ?
C22 C17 P1 119.97(18) . . ?
C18 C17 P1 121.15(17) . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.6(2) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C28 119.1(2) . . ?
C24 C23 P2 119.44(16) . . ?
C28 C23 P2 121.07(19) . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 118.4(2) . . ?
C30 C29 P2 121.58(16) . . ?
C34 C29 P2 120.00(18) . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.1(2) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.9(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C29 120.3(2) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 S1 128.75(16) . . ?
C36 C35 S2 126.04(17) . . ?
S1 C35 S2 105.16(11) . . ?
C35 C36 C37 116.76(19) . . ?
C35 C36 C38 123.7(2) . . ?
C37 C36 C38 119.50(19) . . ?
N C37 C36 179.2(3) . . ?
C39 C38 C43 118.1(2) . . ?
C39 C38 C36 120.9(2) . . ?
C43 C38 C36 121.1(2) . . ?
C38 C39 C40 121.6(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C41 C40 C39 118.9(2) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
O C43 C42 123.9(2) . . ?
O C43 C38 115.83(19) . . ?
C42 C43 C38 120.3(2) . . ?
C43 O C44 117.89(18) . . ?
O C44 H44A 109.5 . . ?
O C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C23 P2 C1 C2 -161.80(19) . . . . ?
C29 P2 C1 C2 -54.1(2) . . . . ?
Ni P2 C1 C2 71.0(2) . . . . ?
C23 P2 C1 C5 20.5(2) . . . . ?
C29 P2 C1 C5 128.14(19) . . . . ?
Ni P2 C1 C5 -106.73(18) . . . . ?
C23 P2 C1 Fe 108.80(14) . . . . ?
C29 P2 C1 Fe -143.51(13) . . . . ?
Ni P2 C1 Fe -18.38(18) . . . . ?
C5 C1 C2 C3 0.1(2) . . . . ?
P2 C1 C2 C3 -177.95(16) . . . . ?
Fe C1 C2 C3 -60.36(15) . . . . ?
C5 C1 C2 Fe 60.48(15) . . . . ?
P2 C1 C2 Fe -117.59(17) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
Fe C2 C3 C4 -59.31(16) . . . . ?
C1 C2 C3 Fe 59.25(15) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
Fe C3 C4 C5 -58.19(16) . . . . ?
C2 C3 C4 Fe 58.16(15) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
Fe C4 C5 C1 -58.63(15) . . . . ?
C3 C4 C5 Fe 58.73(16) . . . . ?
C2 C1 C5 C4 -0.1(2) . . . . ?
P2 C1 C5 C4 178.00(16) . . . . ?
Fe C1 C5 C4 60.00(16) . . . . ?
C2 C1 C5 Fe -60.14(14) . . . . ?
P2 C1 C5 Fe 118.00(17) . . . . ?
C10 C6 C7 C8 0.2(3) . . . . ?
Fe C6 C7 C8 58.70(17) . . . . ?
C10 C6 C7 Fe -58.47(15) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
Fe C7 C8 C9 58.07(16) . . . . ?
C6 C7 C8 Fe -58.00(16) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
Fe C8 C9 C10 58.81(15) . . . . ?
C7 C8 C9 Fe -59.16(17) . . . . ?
C8 C9 C10 C6 0.5(2) . . . . ?
Fe C9 C10 C6 60.69(15) . . . . ?
C8 C9 C10 P1 -176.80(16) . . . . ?
Fe C9 C10 P1 -116.59(16) . . . . ?
C8 C9 C10 Fe -60.21(15) . . . . ?
C7 C6 C10 C9 -0.4(2) . . . . ?
Fe C6 C10 C9 -60.56(14) . . . . ?
C7 C6 C10 P1 176.71(16) . . . . ?
Fe C6 C10 P1 116.59(18) . . . . ?
C7 C6 C10 Fe 60.12(15) . . . . ?
C11 P1 C10 C9 -98.48(19) . . . . ?
C17 P1 C10 C9 155.26(18) . . . . ?
Ni P1 C10 C9 27.0(2) . . . . ?
C11 P1 C10 C6 84.8(2) . . . . ?
C17 P1 C10 C6 -21.5(2) . . . . ?
Ni P1 C10 C6 -149.66(17) . . . . ?
C11 P1 C10 Fe 174.48(14) . . . . ?
C17 P1 C10 Fe 68.21(15) . . . . ?
Ni P1 C10 Fe -60.00(15) . . . . ?
C10 P1 C11 C12 22.5(2) . . . . ?
C17 P1 C11 C12 131.7(2) . . . . ?
Ni P1 C11 C12 -101.2(2) . . . . ?
C10 P1 C11 C16 -158.62(19) . . . . ?
C17 P1 C11 C16 -49.4(2) . . . . ?
Ni P1 C11 C16 77.7(2) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
P1 C11 C12 C13 179.1(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
P1 C11 C16 C15 -179.14(19) . . . . ?
C10 P1 C17 C22 -117.84(18) . . . . ?
C11 P1 C17 C22 134.77(17) . . . . ?
Ni P1 C17 C22 8.21(19) . . . . ?
C10 P1 C17 C18 62.49(19) . . . . ?
C11 P1 C17 C18 -44.89(19) . . . . ?
Ni P1 C17 C18 -171.46(15) . . . . ?
C22 C17 C18 C19 2.7(3) . . . . ?
P1 C17 C18 C19 -177.67(17) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C22 1.2(4) . . . . ?
C18 C17 C22 C21 -2.7(3) . . . . ?
P1 C17 C22 C21 177.62(17) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C1 P2 C23 C24 -102.56(19) . . . . ?
C29 P2 C23 C24 151.76(18) . . . . ?
Ni P2 C23 C24 30.1(2) . . . . ?
C1 P2 C23 C28 70.60(19) . . . . ?
C29 P2 C23 C28 -35.1(2) . . . . ?
Ni P2 C23 C28 -156.77(16) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
P2 C23 C24 C25 174.02(18) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C23 -0.2(4) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
P2 C23 C28 C27 -173.24(18) . . . . ?
C1 P2 C29 C30 -26.3(2) . . . . ?
C23 P2 C29 C30 76.7(2) . . . . ?
Ni P2 C29 C30 -159.09(17) . . . . ?
C1 P2 C29 C34 153.82(19) . . . . ?
C23 P2 C29 C34 -103.16(19) . . . . ?
Ni P2 C29 C34 21.0(2) . . . . ?
C34 C29 C30 C31 1.6(3) . . . . ?
P2 C29 C30 C31 -178.29(19) . . . . ?
C29 C30 C31 C32 -1.8(4) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 C29 -1.2(4) . . . . ?
C30 C29 C34 C33 -0.1(3) . . . . ?
P2 C29 C34 C33 179.77(19) . . . . ?
Ni S1 C35 C36 170.7(2) . . . . ?
Ni S1 C35 S2 -7.16(10) . . . . ?
Ni S2 C35 C36 -170.8(2) . . . . ?
Ni S2 C35 S1 7.10(10) . . . . ?
S1 C35 C36 C37 -175.90(18) . . . . ?
S2 C35 C36 C37 1.5(3) . . . . ?
S1 C35 C36 C38 6.3(4) . . . . ?
S2 C35 C36 C38 -176.26(18) . . . . ?
C35 C36 C38 C39 47.2(4) . . . . ?
C37 C36 C38 C39 -130.5(3) . . . . ?
C35 C36 C38 C43 -133.4(3) . . . . ?
C37 C36 C38 C43 48.9(3) . . . . ?
C43 C38 C39 C40 1.5(4) . . . . ?
C36 C38 C39 C40 -179.1(3) . . . . ?
C38 C39 C40 C41 -0.8(5) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
C40 C41 C42 C43 1.6(5) . . . . ?
C41 C42 C43 O 178.0(3) . . . . ?
C41 C42 C43 C38 -0.8(4) . . . . ?
C39 C38 C43 O -179.6(2) . . . . ?
C36 C38 C43 O 1.0(3) . . . . ?
C39 C38 C43 C42 -0.7(4) . . . . ?
C36 C38 C43 C42 179.9(2) . . . . ?
C42 C43 O C44 3.5(4) . . . . ?
C38 C43 O C44 -177.7(2) . . . . ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.081


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane-methanol mixture (1:1 )'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-NiL
_database_code_depnum_ccdc_archive 'CCDC 2271078'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-06-20 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H35 Fe N Ni O P2 S2 [+solvent]'
_chemical_formula_sum            'C44 H35 Fe N Ni O P2 S2'
_chemical_formula_weight         834.35

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'
N N 0.0311 0.0180 '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'
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'

_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                   14.3705(2)
_cell_length_b                   17.2455(2)
_cell_length_c                   16.2961(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.3396(13)
_cell_angle_gamma                90
_cell_volume                     3959.77(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11651
_cell_measurement_theta_min      5.1160
_cell_measurement_theta_max      72.7300

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.547
_shelx_estimated_absorpt_T_min   0.287
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_T_min  0.44929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.699
_oxdiff_exptl_absorpt_empirical_full_max 1.753
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            27087
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.753
_diffrn_reflns_theta_max         73.001
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7810
_reflns_number_gt                6809
_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 1.171.42.56a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2019/2 (Sheldrick, 2019)
 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          
;the complex co-crystallised with traces of MeOH and possibly CH2Cl2 disordered
 over two sites. However,they could not be refined properly. Therefore the PLATON
 program squeeze was employed.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+9.6693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7810
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.62075(4) 0.38626(4) 0.31608(4) 0.02393(17) Uani 1 1 d . . . . .
P1 P 0.57597(7) 0.43411(6) 0.18873(6) 0.0268(2) Uani 1 1 d . . . . .
P2 P 0.74200(6) 0.46149(5) 0.36955(6) 0.0227(2) Uani 1 1 d . . . . .
S1 S 0.50132(7) 0.30534(6) 0.29047(7) 0.0320(2) Uani 1 1 d . . . . .
S2 S 0.64288(7) 0.31509(6) 0.43208(7) 0.0323(2) Uani 1 1 d . . . . .
Fe Fe 0.71527(4) 0.59079(3) 0.21422(4) 0.02529(16) Uani 1 1 d . . . . .
C1 C 0.7955(3) 0.5278(2) 0.3062(2) 0.0265(8) Uani 1 1 d . . . . .
C2 C 0.8126(3) 0.6090(2) 0.3217(3) 0.0323(9) Uani 1 1 d . . . . .
H2 H 0.801191 0.638176 0.371838 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8472(3) 0.6412(3) 0.2532(3) 0.0373(10) Uani 1 1 d . . . . .
H3 H 0.863293 0.696892 0.246316 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8514(3) 0.5807(3) 0.1946(3) 0.0363(10) Uani 1 1 d . . . . .
H4 H 0.871580 0.586633 0.139645 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8199(3) 0.5110(2) 0.2266(2) 0.0289(8) Uani 1 1 d . . . . .
H5 H 0.815650 0.459123 0.198681 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5790(3) 0.5947(2) 0.2311(3) 0.0290(8) Uani 1 1 d . . . . .
H6 H 0.557513 0.585930 0.285112 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6030(3) 0.6677(2) 0.1998(3) 0.0345(9) Uani 1 1 d . . . . .
H7 H 0.602840 0.718843 0.228719 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6301(3) 0.6550(3) 0.1217(3) 0.0361(10) Uani 1 1 d . . . . .
H8 H 0.652442 0.695597 0.086288 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6234(3) 0.5744(2) 0.1038(3) 0.0320(9) Uani 1 1 d . . . . .
H9 H 0.638574 0.548782 0.053000 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5922(3) 0.5357(2) 0.1720(2) 0.0282(8) Uani 1 1 d . . . . .
C11 C 0.4501(3) 0.4209(3) 0.1432(3) 0.0338(9) Uani 1 1 d . . . . .
C12 C 0.3862(3) 0.4782(3) 0.1523(3) 0.0453(11) Uani 1 1 d . . . . .
H12 H 0.408253 0.525718 0.178544 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2895(4) 0.4670(4) 0.1233(4) 0.0591(15) Uani 1 1 d . . . . .
H13 H 0.245651 0.506877 0.129123 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2575(4) 0.3972(4) 0.0860(4) 0.0572(15) Uani 1 1 d . . . . .
H14 H 0.191539 0.389474 0.065649 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3202(4) 0.3393(3) 0.0782(3) 0.0504(13) Uani 1 1 d . . . . .
H15 H 0.297500 0.291212 0.053710 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4171(3) 0.3505(3) 0.1061(3) 0.0418(11) Uani 1 1 d . . . . .
H16 H 0.460630 0.310478 0.099883 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6379(3) 0.3828(2) 0.1173(3) 0.0312(9) Uani 1 1 d . . . . .
C18 C 0.6115(4) 0.3902(3) 0.0314(3) 0.0396(10) Uani 1 1 d . . . . .
H18 H 0.558897 0.421989 0.008297 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6618(4) 0.3513(3) -0.0222(3) 0.0507(13) Uani 1 1 d . . . . .
H19 H 0.643340 0.357194 -0.081085 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7382(4) 0.3045(3) 0.0113(3) 0.0504(13) Uani 1 1 d . . . . .
H20 H 0.773570 0.279117 -0.024318 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7624(4) 0.2952(3) 0.0976(3) 0.0464(12) Uani 1 1 d . . . . .
H21 H 0.813803 0.262141 0.120791 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7126(3) 0.3335(2) 0.1505(3) 0.0342(9) Uani 1 1 d . . . . .
H22 H 0.729601 0.326050 0.209349 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7092(3) 0.5250(2) 0.4484(2) 0.0267(8) Uani 1 1 d . . . . .
C24 C 0.6142(3) 0.5348(2) 0.4521(3) 0.0330(9) Uani 1 1 d . . . . .
H24 H 0.566687 0.508492 0.413199 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5883(3) 0.5829(3) 0.5123(3) 0.0414(11) Uani 1 1 d . . . . .
H25 H 0.523075 0.590163 0.513681 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6575(4) 0.6203(3) 0.5706(3) 0.0429(11) Uani 1 1 d . . . . .
H26 H 0.639733 0.651935 0.612685 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7519(3) 0.6112(3) 0.5669(3) 0.0372(10) Uani 1 1 d . . . . .
H27 H 0.799117 0.637500 0.606014 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7785(3) 0.5640(2) 0.5066(3) 0.0306(8) Uani 1 1 d . . . . .
H28 H 0.843699 0.557995 0.504681 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8441(3) 0.4074(2) 0.4262(2) 0.0247(8) Uani 1 1 d . . . . .
C30 C 0.8542(3) 0.3914(2) 0.5114(3) 0.0355(9) Uani 1 1 d . . . . .
H30 H 0.807479 0.408906 0.541011 0.043 Uiso 1 1 calc R U . . .
C31 C 0.9328(4) 0.3496(3) 0.5533(3) 0.0449(12) Uani 1 1 d . . . . .
H31 H 0.940654 0.340150 0.611734 0.054 Uiso 1 1 calc R U . . .
C32 C 0.9994(3) 0.3219(3) 0.5091(3) 0.0418(11) Uani 1 1 d . . . . .
H32 H 1.052852 0.293444 0.537322 0.050 Uiso 1 1 calc R U . . .
C33 C 0.9881(3) 0.3356(2) 0.4244(3) 0.0370(10) Uani 1 1 d . . . . .
H33 H 1.033028 0.315772 0.394166 0.044 Uiso 1 1 calc R U . . .
C34 C 0.9109(3) 0.3786(2) 0.3831(3) 0.0311(9) Uani 1 1 d . . . . .
H34 H 0.903852 0.388270 0.324787 0.037 Uiso 1 1 calc R U . . .
C35 C 0.5387(3) 0.2658(2) 0.3898(3) 0.0341(9) Uani 1 1 d . . . . .
C36 C 0.4918(3) 0.2093(3) 0.4252(3) 0.0397(10) Uani 1 1 d . . . . .
C37 C 0.4123(4) 0.1760(3) 0.3701(3) 0.0428(11) Uani 1 1 d . . . . .
C38 C 0.5129(3) 0.1800(3) 0.5140(3) 0.0426(11) Uani 1 1 d . . . . .
C39 C 0.4924(4) 0.1046(3) 0.5319(3) 0.0482(12) Uani 1 1 d . . . . .
H39 H 0.464625 0.071421 0.487288 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5111(4) 0.0748(3) 0.6144(3) 0.0484(12) Uani 1 1 d . . . . .
H40 H 0.497288 0.022249 0.624555 0.058 Uiso 1 1 calc R U . . .
C41 C 0.5496(4) 0.1228(3) 0.6799(3) 0.0492(12) Uani 1 1 d . . . . .
C42 C 0.5764(4) 0.0189(3) 0.7772(4) 0.0567(14) Uani 1 1 d . . . . .
H42A H 0.621542 -0.005583 0.747312 0.085 Uiso 1 1 calc R U . . .
H42B H 0.513358 -0.003928 0.758413 0.085 Uiso 1 1 calc R U . . .
H42C H 0.597147 0.010251 0.837519 0.085 Uiso 1 1 calc R U . . .
C43 C 0.5679(5) 0.2003(3) 0.6638(4) 0.0563(14) Uani 1 1 d . . . . .
H43 H 0.593678 0.234077 0.708496 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5483(4) 0.2276(3) 0.5822(3) 0.0511(12) Uani 1 1 d . . . . .
H44 H 0.559395 0.280760 0.572434 0.061 Uiso 1 1 calc R U . . .
N1 N 0.3487(4) 0.1470(4) 0.3290(3) 0.0717(15) Uani 1 1 d . . . . .
O1 O 0.5724(3) 0.0995(2) 0.7606(2) 0.0638(11) 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
Ni S1 2.1875(11) . ?
Ni P1 2.2085(11) . ?
Ni P2 2.2094(11) . ?
Ni S2 2.2236(12) . ?
P1 C10 1.795(4) . ?
P1 C17 1.827(4) . ?
P1 C11 1.829(4) . ?
P2 C1 1.810(4) . ?
P2 C23 1.820(4) . ?
P2 C29 1.829(4) . ?
S1 C35 1.741(5) . ?
S2 C35 1.742(4) . ?
Fe C10 2.006(4) . ?
Fe C5 2.019(4) . ?
Fe C1 2.019(4) . ?
Fe C9 2.031(4) . ?
Fe C6 2.032(4) . ?
Fe C2 2.039(4) . ?
Fe C4 2.050(4) . ?
Fe C7 2.066(4) . ?
Fe C8 2.067(4) . ?
Fe C3 2.068(4) . ?
C1 C2 1.437(5) . ?
C1 C5 1.438(6) . ?
C2 C3 1.421(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.422(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.419(6) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.427(6) . ?
C6 C10 1.439(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.419(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.419(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.441(6) . ?
C9 H9 1.0000 . ?
C11 C12 1.377(7) . ?
C11 C16 1.398(6) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.382(6) . ?
C17 C22 1.393(6) . ?
C18 C19 1.408(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.388(6) . ?
C23 C28 1.404(6) . ?
C24 C25 1.391(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.388(6) . ?
C29 C30 1.394(6) . ?
C30 C31 1.401(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.374(6) . ?
C36 C37 1.428(7) . ?
C36 C38 1.506(7) . ?
C37 N1 1.138(7) . ?
C38 C39 1.377(7) . ?
C38 C44 1.395(7) . ?
C39 C40 1.414(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(8) . ?
C40 H40 0.9500 . ?
C41 O1 1.353(6) . ?
C41 C43 1.396(8) . ?
C42 O1 1.416(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.385(8) . ?
C43 H43 0.9500 . ?
C44 H44 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
S1 Ni P1 89.22(4) . . ?
S1 Ni P2 168.00(5) . . ?
P1 Ni P2 102.28(4) . . ?
S1 Ni S2 77.63(4) . . ?
P1 Ni S2 166.34(5) . . ?
P2 Ni S2 91.09(4) . . ?
C10 P1 C17 106.38(19) . . ?
C10 P1 C11 101.99(19) . . ?
C17 P1 C11 104.4(2) . . ?
C10 P1 Ni 118.99(13) . . ?
C17 P1 Ni 109.22(14) . . ?
C11 P1 Ni 114.62(15) . . ?
C1 P2 C23 102.77(18) . . ?
C1 P2 C29 102.80(17) . . ?
C23 P2 C29 104.13(18) . . ?
C1 P2 Ni 122.43(13) . . ?
C23 P2 Ni 109.77(13) . . ?
C29 P2 Ni 113.07(12) . . ?
C35 S1 Ni 89.18(14) . . ?
C35 S2 Ni 87.99(16) . . ?
C10 Fe C5 107.48(16) . . ?
C10 Fe C1 109.62(16) . . ?
C5 Fe C1 41.71(16) . . ?
C10 Fe C9 41.82(17) . . ?
C5 Fe C9 109.60(17) . . ?
C1 Fe C9 139.41(17) . . ?
C10 Fe C6 41.75(16) . . ?
C5 Fe C6 136.71(16) . . ?
C1 Fe C6 110.03(16) . . ?
C9 Fe C6 69.41(17) . . ?
C10 Fe C2 140.98(17) . . ?
C5 Fe C2 69.38(17) . . ?
C1 Fe C2 41.46(15) . . ?
C9 Fe C2 177.08(19) . . ?
C6 Fe C2 113.28(18) . . ?
C10 Fe C4 135.24(18) . . ?
C5 Fe C4 40.82(16) . . ?
C1 Fe C4 69.31(16) . . ?
C9 Fe C4 108.92(19) . . ?
C6 Fe C4 176.82(18) . . ?
C2 Fe C4 68.45(19) . . ?
C10 Fe C7 69.47(17) . . ?
C5 Fe C7 176.94(17) . . ?
C1 Fe C7 138.55(17) . . ?
C9 Fe C7 68.37(17) . . ?
C6 Fe C7 40.73(17) . . ?
C2 Fe C7 112.77(18) . . ?
C4 Fe C7 141.63(18) . . ?
C10 Fe C8 69.37(17) . . ?
C5 Fe C8 139.52(18) . . ?
C1 Fe C8 178.46(18) . . ?
C9 Fe C8 40.50(17) . . ?
C6 Fe C8 68.43(18) . . ?
C2 Fe C8 138.75(17) . . ?
C4 Fe C8 112.22(18) . . ?
C7 Fe C8 40.16(18) . . ?
C10 Fe C3 175.60(18) . . ?
C5 Fe C3 68.65(17) . . ?
C1 Fe C3 69.08(16) . . ?
C9 Fe C3 136.67(18) . . ?
C6 Fe C3 142.58(18) . . ?
C2 Fe C3 40.46(18) . . ?
C4 Fe C3 40.41(19) . . ?
C7 Fe C3 114.41(18) . . ?
C8 Fe C3 112.02(18) . . ?
C2 C1 C5 107.0(4) . . ?
C2 C1 P2 126.3(3) . . ?
C5 C1 P2 126.4(3) . . ?
C2 C1 Fe 70.0(2) . . ?
C5 C1 Fe 69.1(2) . . ?
P2 C1 Fe 121.23(19) . . ?
C3 C2 C1 108.4(4) . . ?
C3 C2 Fe 70.9(2) . . ?
C1 C2 Fe 68.5(2) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 125.8 . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 Fe 68.7(2) . . ?
C4 C3 Fe 69.1(2) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe C3 H3 126.0 . . ?
C5 C4 C3 108.4(4) . . ?
C5 C4 Fe 68.4(2) . . ?
C3 C4 Fe 70.5(3) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 125.8 . . ?
C4 C5 C1 108.2(4) . . ?
C4 C5 Fe 70.8(2) . . ?
C1 C5 Fe 69.2(2) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 125.9 . . ?
C7 C6 C10 108.2(4) . . ?
C7 C6 Fe 70.9(2) . . ?
C10 C6 Fe 68.2(2) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe C6 H6 125.9 . . ?
C8 C7 C6 108.2(4) . . ?
C8 C7 Fe 69.9(2) . . ?
C6 C7 Fe 68.3(2) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.4(4) . . ?
C9 C8 Fe 68.4(2) . . ?
C7 C8 Fe 69.9(2) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 125.8 . . ?
C8 C9 C10 108.3(4) . . ?
C8 C9 Fe 71.1(2) . . ?
C10 C9 Fe 68.2(2) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 125.8 . . ?
C6 C10 C9 106.9(4) . . ?
C6 C10 P1 123.4(3) . . ?
C9 C10 P1 129.7(3) . . ?
C6 C10 Fe 70.1(2) . . ?
C9 C10 Fe 70.0(2) . . ?
P1 C10 Fe 122.9(2) . . ?
C12 C11 C16 119.5(4) . . ?
C12 C11 P1 119.7(3) . . ?
C16 C11 P1 120.5(4) . . ?
C11 C12 C13 120.5(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.7(5) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C18 C17 C22 119.1(4) . . ?
C18 C17 P1 122.0(3) . . ?
C22 C17 P1 118.9(3) . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 119.1(4) . . ?
C24 C23 P2 119.8(3) . . ?
C28 C23 P2 121.2(3) . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C34 C29 C30 119.2(4) . . ?
C34 C29 P2 119.5(3) . . ?
C30 C29 P2 121.3(3) . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.6(4) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 S1 125.5(4) . . ?
C36 C35 S2 129.3(4) . . ?
S1 C35 S2 105.1(2) . . ?
C35 C36 C37 114.7(5) . . ?
C35 C36 C38 128.2(4) . . ?
C37 C36 C38 117.0(4) . . ?
N1 C37 C36 176.8(6) . . ?
C39 C38 C44 116.4(5) . . ?
C39 C38 C36 120.7(5) . . ?
C44 C38 C36 122.8(4) . . ?
C38 C39 C40 122.4(5) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C40 C39 119.4(5) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
O1 C41 C40 123.9(5) . . ?
O1 C41 C43 116.7(5) . . ?
C40 C41 C43 119.4(5) . . ?
O1 C42 H42A 109.5 . . ?
O1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C41 119.7(5) . . ?
C44 C43 H43 120.1 . . ?
C41 C43 H43 120.1 . . ?
C43 C44 C38 122.6(5) . . ?
C43 C44 H44 118.7 . . ?
C38 C44 H44 118.7 . . ?
C41 O1 C42 118.1(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
C23 P2 C1 C2 4.3(4) . . . . ?
C29 P2 C1 C2 -103.7(4) . . . . ?
Ni P2 C1 C2 128.0(3) . . . . ?
C23 P2 C1 C5 -168.8(3) . . . . ?
C29 P2 C1 C5 83.2(4) . . . . ?
Ni P2 C1 C5 -45.1(4) . . . . ?
C23 P2 C1 Fe -82.8(3) . . . . ?
C29 P2 C1 Fe 169.2(2) . . . . ?
Ni P2 C1 Fe 40.9(3) . . . . ?
C5 C1 C2 C3 -0.3(4) . . . . ?
P2 C1 C2 C3 -174.5(3) . . . . ?
Fe C1 C2 C3 -59.8(3) . . . . ?
C5 C1 C2 Fe 59.5(3) . . . . ?
P2 C1 C2 Fe -114.7(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
Fe C2 C3 C4 -58.0(3) . . . . ?
C1 C2 C3 Fe 58.4(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
Fe C3 C4 C5 -58.0(3) . . . . ?
C2 C3 C4 Fe 57.8(3) . . . . ?
C3 C4 C5 C1 0.1(5) . . . . ?
Fe C4 C5 C1 -59.2(3) . . . . ?
C3 C4 C5 Fe 59.3(3) . . . . ?
C2 C1 C5 C4 0.1(4) . . . . ?
P2 C1 C5 C4 174.4(3) . . . . ?
Fe C1 C5 C4 60.2(3) . . . . ?
C2 C1 C5 Fe -60.1(3) . . . . ?
P2 C1 C5 Fe 114.1(3) . . . . ?
C10 C6 C7 C8 0.6(5) . . . . ?
Fe C6 C7 C8 58.7(3) . . . . ?
C10 C6 C7 Fe -58.2(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
Fe C7 C8 C9 57.6(3) . . . . ?
C6 C7 C8 Fe -57.7(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
Fe C8 C9 C10 58.2(3) . . . . ?
C7 C8 C9 Fe -58.5(3) . . . . ?
C7 C6 C10 C9 -0.8(4) . . . . ?
Fe C6 C10 C9 -60.7(3) . . . . ?
C7 C6 C10 P1 176.8(3) . . . . ?
Fe C6 C10 P1 116.9(3) . . . . ?
C7 C6 C10 Fe 59.9(3) . . . . ?
C8 C9 C10 C6 0.7(4) . . . . ?
Fe C9 C10 C6 60.7(3) . . . . ?
C8 C9 C10 P1 -176.6(3) . . . . ?
Fe C9 C10 P1 -116.6(3) . . . . ?
C8 C9 C10 Fe -60.0(3) . . . . ?
C17 P1 C10 C6 -161.3(3) . . . . ?
C11 P1 C10 C6 89.6(3) . . . . ?
Ni P1 C10 C6 -37.6(4) . . . . ?
C17 P1 C10 C9 15.7(4) . . . . ?
C11 P1 C10 C9 -93.4(4) . . . . ?
Ni P1 C10 C9 139.4(3) . . . . ?
C17 P1 C10 Fe -74.8(3) . . . . ?
C11 P1 C10 Fe 176.2(2) . . . . ?
Ni P1 C10 Fe 48.9(3) . . . . ?
C10 P1 C11 C12 -37.2(4) . . . . ?
C17 P1 C11 C12 -147.8(4) . . . . ?
Ni P1 C11 C12 92.8(4) . . . . ?
C10 P1 C11 C16 148.7(4) . . . . ?
C17 P1 C11 C16 38.1(4) . . . . ?
Ni P1 C11 C16 -81.3(4) . . . . ?
C16 C11 C12 C13 -1.3(8) . . . . ?
P1 C11 C12 C13 -175.4(4) . . . . ?
C11 C12 C13 C14 0.8(9) . . . . ?
C12 C13 C14 C15 0.6(9) . . . . ?
C13 C14 C15 C16 -1.4(9) . . . . ?
C14 C15 C16 C11 0.9(8) . . . . ?
C12 C11 C16 C15 0.4(7) . . . . ?
P1 C11 C16 C15 174.5(4) . . . . ?
C10 P1 C17 C18 -62.5(4) . . . . ?
C11 P1 C17 C18 44.9(4) . . . . ?
Ni P1 C17 C18 167.9(3) . . . . ?
C10 P1 C17 C22 118.8(3) . . . . ?
C11 P1 C17 C22 -133.8(3) . . . . ?
Ni P1 C17 C22 -10.8(4) . . . . ?
C22 C17 C18 C19 -2.7(7) . . . . ?
P1 C17 C18 C19 178.6(4) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 C21 1.7(8) . . . . ?
C19 C20 C21 C22 -1.5(8) . . . . ?
C20 C21 C22 C17 -0.7(7) . . . . ?
C18 C17 C22 C21 2.8(7) . . . . ?
P1 C17 C22 C21 -178.4(4) . . . . ?
C1 P2 C23 C24 115.9(3) . . . . ?
C29 P2 C23 C24 -137.2(3) . . . . ?
Ni P2 C23 C24 -15.9(4) . . . . ?
C1 P2 C23 C28 -64.8(4) . . . . ?
C29 P2 C23 C28 42.2(4) . . . . ?
Ni P2 C23 C28 163.5(3) . . . . ?
C28 C23 C24 C25 0.3(6) . . . . ?
P2 C23 C24 C25 179.7(3) . . . . ?
C23 C24 C25 C26 -1.4(7) . . . . ?
C24 C25 C26 C27 1.8(7) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C26 C27 C28 C23 0.1(7) . . . . ?
C24 C23 C28 C27 0.3(6) . . . . ?
P2 C23 C28 C27 -179.1(3) . . . . ?
C1 P2 C29 C34 -46.3(3) . . . . ?
C23 P2 C29 C34 -153.3(3) . . . . ?
Ni P2 C29 C34 87.7(3) . . . . ?
C1 P2 C29 C30 136.6(3) . . . . ?
C23 P2 C29 C30 29.7(4) . . . . ?
Ni P2 C29 C30 -89.4(3) . . . . ?
C34 C29 C30 C31 2.7(6) . . . . ?
P2 C29 C30 C31 179.8(3) . . . . ?
C29 C30 C31 C32 -2.0(7) . . . . ?
C30 C31 C32 C33 0.1(7) . . . . ?
C31 C32 C33 C34 1.3(7) . . . . ?
C30 C29 C34 C33 -1.3(6) . . . . ?
P2 C29 C34 C33 -178.5(3) . . . . ?
C32 C33 C34 C29 -0.6(6) . . . . ?
Ni S1 C35 C36 175.6(4) . . . . ?
Ni S1 C35 S2 -2.74(18) . . . . ?
Ni S2 C35 C36 -175.5(4) . . . . ?
Ni S2 C35 S1 2.70(18) . . . . ?
S1 C35 C36 C37 7.5(6) . . . . ?
S2 C35 C36 C37 -174.6(4) . . . . ?
S1 C35 C36 C38 -171.3(4) . . . . ?
S2 C35 C36 C38 6.6(7) . . . . ?
C35 C36 C38 C39 -150.1(5) . . . . ?
C37 C36 C38 C39 31.1(7) . . . . ?
C35 C36 C38 C44 33.8(7) . . . . ?
C37 C36 C38 C44 -145.0(5) . . . . ?
C44 C38 C39 C40 -3.7(8) . . . . ?
C36 C38 C39 C40 180.0(5) . . . . ?
C38 C39 C40 C41 1.3(9) . . . . ?
C39 C40 C41 O1 -178.3(5) . . . . ?
C39 C40 C41 C43 1.1(9) . . . . ?
O1 C41 C43 C44 178.6(5) . . . . ?
C40 C41 C43 C44 -0.8(9) . . . . ?
C41 C43 C44 C38 -1.8(9) . . . . ?
C39 C38 C44 C43 4.0(8) . . . . ?
C36 C38 C44 C43 -179.8(5) . . . . ?
C40 C41 O1 C42 14.2(9) . . . . ?
C43 C41 O1 C42 -165.2(5) . . . . ?

_refine_diff_density_max         2.001
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.089



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane-methanol mixture (1:1 )'
####################################################################### 
# 
# 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_m-NiL
_database_code_depnum_ccdc_archive 'CCDC 2271077'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-06-20 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C44 H35 Fe N Ni O P2 S2), C H4 O'
_chemical_formula_sum            'C89 H74 Fe2 N2 Ni2 O3 P4 S4'
_chemical_formula_weight         1700.74

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      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                   13.9440(4)
_cell_length_b                   14.0630(4)
_cell_length_c                   19.8997(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.471(3)
_cell_angle_gamma                90
_cell_volume                     3778.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8645
_cell_measurement_theta_min      3.2140
_cell_measurement_theta_max      27.0050

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   0.574
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_T_min  0.95273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.904
_oxdiff_exptl_absorpt_empirical_full_max 1.110
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(5)
_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            34840
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8580
_reflns_number_gt                6483
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 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          
;
 the asymmetric unit contains one Ni-complex and half a solvent
 molecule of MeOH which is disordered about a centre of inversion.
It has been refined with bond lengths and ASP restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+7.5460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8580
_refine_ls_number_parameters     490
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.024
_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
Ni Ni 0.30309(3) 0.55804(3) 0.52471(2) 0.01728(10) Uani 1 1 d . . . . .
P1 P 0.34786(6) 0.66426(6) 0.60794(4) 0.01757(18) Uani 1 1 d . . . . .
P2 P 0.22304(6) 0.65351(6) 0.43991(4) 0.01612(17) Uani 1 1 d . . . . .
S1 S 0.37152(6) 0.44216(6) 0.59477(4) 0.02197(18) Uani 1 1 d . . . . .
S2 S 0.26574(7) 0.43170(6) 0.45745(5) 0.0290(2) Uani 1 1 d . . . . .
Fe Fe 0.36462(3) 0.84760(3) 0.50514(2) 0.01838(11) Uani 1 1 d . . . . .
C1 C 0.2463(2) 0.7811(2) 0.44212(16) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.3031(2) 0.8289(2) 0.40101(16) 0.0213(7) Uani 1 1 d . . . . .
H2 H 0.335786 0.798312 0.367158 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3054(2) 0.9271(2) 0.41771(17) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.341028 0.977524 0.398021 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2519(2) 0.9414(2) 0.46801(18) 0.0255(8) Uani 1 1 d . . . . .
H4 H 0.242274 1.003757 0.489621 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2148(2) 0.8521(2) 0.48385(17) 0.0195(7) Uani 1 1 d . . . . .
H5 H 0.173696 0.840894 0.517682 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4809(2) 0.7583(2) 0.54014(17) 0.0227(7) Uani 1 1 d . . . . .
H6 H 0.496359 0.700153 0.515889 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5172(2) 0.8512(3) 0.53421(18) 0.0266(8) Uani 1 1 d . . . . .
H7 H 0.561128 0.870100 0.503731 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4777(2) 0.9133(3) 0.57616(18) 0.0253(8) Uani 1 1 d . . . . .
H8 H 0.489437 0.983424 0.580757 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4171(2) 0.8592(2) 0.60989(16) 0.0217(7) Uani 1 1 d . . . . .
H9 H 0.379796 0.884300 0.643012 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4178(2) 0.7627(2) 0.58691(16) 0.0197(7) Uani 1 1 d . . . . .
C11 C 0.4268(2) 0.6228(2) 0.69009(17) 0.0212(7) Uani 1 1 d . . . . .
C12 C 0.5277(3) 0.6422(2) 0.70850(18) 0.0272(8) Uani 1 1 d . . . . .
H12 H 0.556789 0.677440 0.677960 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5859(3) 0.6102(3) 0.7712(2) 0.0353(9) Uani 1 1 d . . . . .
H13 H 0.654913 0.623382 0.783405 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5448(3) 0.5595(3) 0.81594(19) 0.0349(9) Uani 1 1 d . . . . .
H14 H 0.585264 0.538036 0.859034 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4442(3) 0.5395(3) 0.79820(18) 0.0316(9) Uani 1 1 d . . . . .
H15 H 0.415682 0.505002 0.829380 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3852(3) 0.5699(2) 0.73507(18) 0.0261(8) Uani 1 1 d . . . . .
H16 H 0.316606 0.554817 0.722438 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2441(2) 0.7155(2) 0.63675(16) 0.0199(7) Uani 1 1 d . . . . .
C18 C 0.2582(3) 0.7710(2) 0.69687(18) 0.0268(8) Uani 1 1 d . . . . .
H18 H 0.323319 0.783835 0.723894 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1770(3) 0.8075(3) 0.7170(2) 0.0340(9) Uani 1 1 d . . . . .
H19 H 0.186837 0.844942 0.757902 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0820(3) 0.7893(3) 0.6778(2) 0.0373(10) Uani 1 1 d . . . . .
H20 H 0.026730 0.815109 0.691345 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0674(3) 0.7340(3) 0.6192(2) 0.0329(9) Uani 1 1 d . . . . .
H21 H 0.002084 0.721464 0.592464 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1478(2) 0.6965(2) 0.59900(18) 0.0248(7) Uani 1 1 d . . . . .
H22 H 0.136960 0.657305 0.558916 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2489(2) 0.6260(2) 0.35678(16) 0.0189(7) Uani 1 1 d . . . . .
C24 C 0.3442(2) 0.5990(2) 0.35508(17) 0.0230(7) Uani 1 1 d . . . . .
H24 H 0.391805 0.585192 0.397185 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3702(3) 0.5921(3) 0.29277(19) 0.0310(8) Uani 1 1 d . . . . .
H25 H 0.435747 0.574595 0.292208 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3007(3) 0.6108(3) 0.23086(19) 0.0330(9) Uani 1 1 d . . . . .
H26 H 0.319127 0.607189 0.188065 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2055(3) 0.6344(3) 0.23159(18) 0.0318(9) Uani 1 1 d . . . . .
H27 H 0.157513 0.644880 0.189090 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1789(2) 0.6431(2) 0.29419(17) 0.0255(8) Uani 1 1 d . . . . .
H28 H 0.113136 0.660615 0.294392 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0874(2) 0.6465(2) 0.42087(16) 0.0196(7) Uani 1 1 d . . . . .
C30 C 0.0284(2) 0.7247(3) 0.39843(19) 0.0282(8) Uani 1 1 d . . . . .
H30 H 0.058421 0.784716 0.395574 0.034 Uiso 1 1 calc R U . . .
C31 C -0.0740(2) 0.7172(3) 0.3800(2) 0.0331(9) Uani 1 1 d . . . . .
H31 H -0.113411 0.771671 0.364112 0.040 Uiso 1 1 calc R U . . .
C32 C -0.1181(3) 0.6317(3) 0.3846(2) 0.0368(10) Uani 1 1 d . . . . .
H32 H -0.188262 0.626460 0.372706 0.044 Uiso 1 1 calc R U . . .
C33 C -0.0605(3) 0.5542(3) 0.4064(3) 0.0677(17) Uani 1 1 d . . . . .
H33 H -0.091105 0.494413 0.408850 0.081 Uiso 1 1 calc R U . . .
C34 C 0.0422(3) 0.5605(3) 0.4251(3) 0.0498(13) Uani 1 1 d . . . . .
H34 H 0.081127 0.505605 0.440799 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3138(2) 0.3621(2) 0.53051(16) 0.0216(7) Uani 1 1 d . . . . .
C36 C 0.3001(2) 0.2667(2) 0.53663(17) 0.0231(7) Uani 1 1 d . . . . .
C37 C 0.2327(3) 0.2194(3) 0.4796(2) 0.0330(9) Uani 1 1 d . . . . .
N N 0.1780(3) 0.1807(3) 0.43448(19) 0.0476(9) Uani 1 1 d . . . . .
C38 C 0.3427(3) 0.2064(2) 0.59725(19) 0.0267(8) Uani 1 1 d . . . . .
C39 C 0.2871(3) 0.1310(3) 0.6150(2) 0.0339(9) Uani 1 1 d . . . . .
H39 H 0.221437 0.119241 0.588368 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3293(3) 0.0737(3) 0.6719(2) 0.0366(9) Uani 1 1 d . . . . .
H40 H 0.291102 0.023634 0.684143 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4250(3) 0.0878(3) 0.7110(2) 0.0362(9) Uani 1 1 d . . . . .
H41 H 0.453078 0.048054 0.749521 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4791(3) 0.1618(3) 0.69241(19) 0.0322(9) Uani 1 1 d . . . . .
O1 O 0.5755(2) 0.1836(2) 0.72603(14) 0.0436(7) Uani 1 1 d . . . . .
C43 C 0.6254(3) 0.1257(3) 0.7842(2) 0.0499(12) Uani 1 1 d . . . . .
H43A H 0.628060 0.059699 0.768920 0.075 Uiso 1 1 calc R U . . .
H43B H 0.589014 0.128428 0.820448 0.075 Uiso 1 1 calc R U . . .
H43C H 0.692820 0.149524 0.802782 0.075 Uiso 1 1 calc R U . . .
C44 C 0.4379(2) 0.2200(2) 0.63703(19) 0.0271(8) Uani 1 1 d . . . . .
H44 H 0.476094 0.270916 0.625969 0.033 Uiso 1 1 calc R U . . .
O2 O 0.500(3) 0.4758(18) 0.9912(19) 0.156(9) Uani 0.5 1 d D U P A -1
H2A H 0.506064 0.449090 0.954641 0.234 Uiso 0.5 1 calc R U P A -1
C51 C 0.4473(12) 0.5561(12) 0.9750(8) 0.106(5) Uani 0.5 1 d D U P A -1
H51A H 0.427788 0.579542 1.016045 0.159 Uiso 0.5 1 calc R U P A -1
H51B H 0.387975 0.543087 0.937842 0.159 Uiso 0.5 1 calc R U P A -1
H51C H 0.487660 0.604381 0.959379 0.159 Uiso 0.5 1 calc R U P A -1


_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 S1 2.2013(9) . ?
Ni P1 2.2017(9) . ?
Ni S2 2.2070(10) . ?
Ni P2 2.2259(9) . ?
P1 C10 1.802(3) . ?
P1 C11 1.824(3) . ?
P1 C17 1.832(3) . ?
P2 C23 1.820(3) . ?
P2 C1 1.822(3) . ?
P2 C29 1.837(3) . ?
S1 C35 1.743(3) . ?
S2 C35 1.742(3) . ?
Fe C10 2.005(3) . ?
Fe C5 2.026(3) . ?
Fe C6 2.032(3) . ?
Fe C1 2.034(3) . ?
Fe C9 2.036(3) . ?
Fe C4 2.044(3) . ?
Fe C2 2.052(3) . ?
Fe C8 2.055(3) . ?
Fe C3 2.059(3) . ?
Fe C7 2.061(3) . ?
C1 C5 1.436(4) . ?
C1 C2 1.440(4) . ?
C2 C3 1.419(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.405(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.423(5) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.416(5) . ?
C6 C10 1.433(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.412(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.424(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.433(5) . ?
C9 H9 1.0000 . ?
C11 C12 1.390(5) . ?
C11 C16 1.397(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.391(4) . ?
C17 C18 1.401(5) . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 C28 1.398(4) . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.375(5) . ?
C29 C30 1.380(5) . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.364(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.360(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.365(5) . ?
C36 C37 1.442(5) . ?
C36 C38 1.473(5) . ?
C37 N 1.159(5) . ?
C38 C44 1.379(5) . ?
C38 C39 1.410(5) . ?
C39 C40 1.395(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(5) . ?
C41 H41 0.9500 . ?
C42 O1 1.378(4) . ?
C42 C44 1.378(5) . ?
O1 C43 1.445(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
O2 C51 1.345(18) . ?
O2 H2A 0.8400 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
S1 Ni P1 91.68(3) . . ?
S1 Ni S2 77.72(3) . . ?
P1 Ni S2 169.10(4) . . ?
S1 Ni P2 169.30(4) . . ?
P1 Ni P2 98.93(3) . . ?
S2 Ni P2 91.62(3) . . ?
C10 P1 C11 102.32(15) . . ?
C10 P1 C17 106.62(15) . . ?
C11 P1 C17 101.09(15) . . ?
C10 P1 Ni 114.50(11) . . ?
C11 P1 Ni 116.84(11) . . ?
C17 P1 Ni 113.87(11) . . ?
C23 P2 C1 99.03(15) . . ?
C23 P2 C29 103.21(14) . . ?
C1 P2 C29 103.07(14) . . ?
C23 P2 Ni 112.65(11) . . ?
C1 P2 Ni 121.54(10) . . ?
C29 P2 Ni 114.79(11) . . ?
C35 S1 Ni 88.06(11) . . ?
C35 S2 Ni 87.89(12) . . ?
C10 Fe C5 109.95(13) . . ?
C10 Fe C6 41.60(13) . . ?
C5 Fe C6 141.63(13) . . ?
C10 Fe C1 107.76(13) . . ?
C5 Fe C1 41.43(13) . . ?
C6 Fe C1 112.47(13) . . ?
C10 Fe C9 41.54(13) . . ?
C5 Fe C9 107.42(13) . . ?
C6 Fe C9 69.33(13) . . ?
C1 Fe C9 134.17(13) . . ?
C10 Fe C4 140.60(14) . . ?
C5 Fe C4 40.92(13) . . ?
C6 Fe C4 177.31(14) . . ?
C1 Fe C4 69.00(13) . . ?
C9 Fe C4 111.42(14) . . ?
C10 Fe C2 136.05(14) . . ?
C5 Fe C2 69.14(13) . . ?
C6 Fe C2 111.31(14) . . ?
C1 Fe C2 41.27(12) . . ?
C9 Fe C2 175.44(13) . . ?
C4 Fe C2 68.16(14) . . ?
C10 Fe C8 69.21(13) . . ?
C5 Fe C8 134.72(14) . . ?
C6 Fe C8 68.44(14) . . ?
C1 Fe C8 174.67(13) . . ?
C9 Fe C8 40.74(13) . . ?
C4 Fe C8 110.32(14) . . ?
C2 Fe C8 143.82(13) . . ?
C10 Fe C3 176.24(13) . . ?
C5 Fe C3 68.38(13) . . ?
C6 Fe C3 137.94(14) . . ?
C1 Fe C3 68.69(12) . . ?
C9 Fe C3 141.90(14) . . ?
C4 Fe C3 40.04(14) . . ?
C2 Fe C3 40.38(13) . . ?
C8 Fe C3 114.43(14) . . ?
C10 Fe C7 68.91(13) . . ?
C5 Fe C7 174.82(14) . . ?
C6 Fe C7 40.46(13) . . ?
C1 Fe C7 143.68(14) . . ?
C9 Fe C7 68.23(13) . . ?
C4 Fe C7 137.11(14) . . ?
C2 Fe C7 115.35(13) . . ?
C8 Fe C7 40.11(14) . . ?
C3 Fe C7 113.07(14) . . ?
C5 C1 C2 107.1(3) . . ?
C5 C1 P2 128.4(2) . . ?
C2 C1 P2 124.5(2) . . ?
C5 C1 Fe 68.99(17) . . ?
C2 C1 Fe 70.04(17) . . ?
P2 C1 Fe 125.45(16) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 Fe 70.10(19) . . ?
C1 C2 Fe 68.68(17) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.1 . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 Fe 69.39(19) . . ?
C2 C3 Fe 69.53(18) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe C3 H3 125.6 . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 Fe 70.57(19) . . ?
C5 C4 Fe 68.85(18) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 125.7 . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 Fe 70.23(18) . . ?
C1 C5 Fe 69.58(17) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 107.7(3) . . ?
C7 C6 Fe 70.89(19) . . ?
C10 C6 Fe 68.20(17) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe C6 H6 126.1 . . ?
C8 C7 C6 108.8(3) . . ?
C8 C7 Fe 69.72(18) . . ?
C6 C7 Fe 68.65(17) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 125.6 . . ?
C7 C8 C9 108.3(3) . . ?
C7 C8 Fe 70.16(19) . . ?
C9 C8 Fe 68.90(18) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 125.9 . . ?
C8 C9 C10 107.6(3) . . ?
C8 C9 Fe 70.37(19) . . ?
C10 C9 Fe 68.07(18) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe C9 H9 126.2 . . ?
C9 C10 C6 107.6(3) . . ?
C9 C10 P1 127.3(2) . . ?
C6 C10 P1 125.0(3) . . ?
C9 C10 Fe 70.39(18) . . ?
C6 C10 Fe 70.20(18) . . ?
P1 C10 Fe 122.29(16) . . ?
C12 C11 C16 119.4(3) . . ?
C12 C11 P1 121.2(3) . . ?
C16 C11 P1 119.4(2) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C17 C18 118.6(3) . . ?
C22 C17 P1 119.1(3) . . ?
C18 C17 P1 122.2(2) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 119.0(3) . . ?
C24 C23 P2 119.2(2) . . ?
C28 C23 P2 121.4(2) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C34 C29 C30 118.4(3) . . ?
C34 C29 P2 119.9(3) . . ?
C30 C29 P2 121.6(2) . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 119.7(4) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 S2 126.4(3) . . ?
C36 C35 S1 128.2(3) . . ?
S2 C35 S1 105.07(18) . . ?
C35 C36 C37 117.5(3) . . ?
C35 C36 C38 127.0(3) . . ?
C37 C36 C38 115.4(3) . . ?
N C37 C36 179.0(5) . . ?
C44 C38 C39 118.2(3) . . ?
C44 C38 C36 121.6(3) . . ?
C39 C38 C36 120.2(3) . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 121.8(4) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 118.0(4) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
O1 C42 C44 114.7(3) . . ?
O1 C42 C41 124.5(3) . . ?
C44 C42 C41 120.9(4) . . ?
C42 O1 C43 118.6(3) . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 C38 121.7(3) . . ?
C42 C44 H44 119.1 . . ?
C38 C44 H44 119.1 . . ?
C51 O2 H2A 109.5 . . ?
O2 C51 H51A 109.5 . . ?
O2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
C23 P2 C1 C5 161.5(3) . . . . ?
C29 P2 C1 C5 55.6(3) . . . . ?
Ni P2 C1 C5 -74.7(3) . . . . ?
C23 P2 C1 C2 -19.4(3) . . . . ?
C29 P2 C1 C2 -125.3(3) . . . . ?
Ni P2 C1 C2 104.3(2) . . . . ?
C23 P2 C1 Fe -108.3(2) . . . . ?
C29 P2 C1 Fe 145.76(19) . . . . ?
Ni P2 C1 Fe 15.4(2) . . . . ?
C5 C1 C2 C3 -0.2(3) . . . . ?
P2 C1 C2 C3 -179.4(2) . . . . ?
Fe C1 C2 C3 -59.4(2) . . . . ?
C5 C1 C2 Fe 59.3(2) . . . . ?
P2 C1 C2 Fe -119.9(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
Fe C2 C3 C4 -58.4(2) . . . . ?
C1 C2 C3 Fe 58.5(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
Fe C3 C4 C5 -58.5(2) . . . . ?
C2 C3 C4 Fe 58.5(2) . . . . ?
C3 C4 C5 C1 -0.1(3) . . . . ?
Fe C4 C5 C1 -59.7(2) . . . . ?
C3 C4 C5 Fe 59.6(2) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
P2 C1 C5 C4 179.3(2) . . . . ?
Fe C1 C5 C4 60.1(2) . . . . ?
C2 C1 C5 Fe -59.9(2) . . . . ?
P2 C1 C5 Fe 119.2(2) . . . . ?
C10 C6 C7 C8 -0.2(4) . . . . ?
Fe C6 C7 C8 58.3(2) . . . . ?
C10 C6 C7 Fe -58.4(2) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
Fe C7 C8 C9 58.5(2) . . . . ?
C6 C7 C8 Fe -57.6(2) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
Fe C8 C9 C10 58.0(2) . . . . ?
C7 C8 C9 Fe -59.3(2) . . . . ?
C8 C9 C10 C6 1.2(3) . . . . ?
Fe C9 C10 C6 60.6(2) . . . . ?
C8 C9 C10 P1 -175.7(2) . . . . ?
Fe C9 C10 P1 -116.2(3) . . . . ?
C8 C9 C10 Fe -59.5(2) . . . . ?
C7 C6 C10 C9 -0.6(3) . . . . ?
Fe C6 C10 C9 -60.8(2) . . . . ?
C7 C6 C10 P1 176.3(2) . . . . ?
Fe C6 C10 P1 116.2(2) . . . . ?
C7 C6 C10 Fe 60.1(2) . . . . ?
C11 P1 C10 C9 -85.4(3) . . . . ?
C17 P1 C10 C9 20.3(3) . . . . ?
Ni P1 C10 C9 147.1(2) . . . . ?
C11 P1 C10 C6 98.2(3) . . . . ?
C17 P1 C10 C6 -156.1(3) . . . . ?
Ni P1 C10 C6 -29.2(3) . . . . ?
C11 P1 C10 Fe -174.45(19) . . . . ?
C17 P1 C10 Fe -68.7(2) . . . . ?
Ni P1 C10 Fe 58.1(2) . . . . ?
C10 P1 C11 C12 -22.6(3) . . . . ?
C17 P1 C11 C12 -132.6(3) . . . . ?
Ni P1 C11 C12 103.3(3) . . . . ?
C10 P1 C11 C16 157.9(3) . . . . ?
C17 P1 C11 C16 48.0(3) . . . . ?
Ni P1 C11 C16 -76.2(3) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
P1 C11 C12 C13 179.8(3) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C11 -1.6(5) . . . . ?
C12 C11 C16 C15 1.7(5) . . . . ?
P1 C11 C16 C15 -178.8(3) . . . . ?
C10 P1 C17 C22 117.7(3) . . . . ?
C11 P1 C17 C22 -135.7(3) . . . . ?
Ni P1 C17 C22 -9.6(3) . . . . ?
C10 P1 C17 C18 -64.3(3) . . . . ?
C11 P1 C17 C18 42.3(3) . . . . ?
Ni P1 C17 C18 168.4(2) . . . . ?
C22 C17 C18 C19 -1.2(5) . . . . ?
P1 C17 C18 C19 -179.3(3) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C20 C21 C22 C17 -1.2(6) . . . . ?
C18 C17 C22 C21 1.9(5) . . . . ?
P1 C17 C22 C21 -180.0(3) . . . . ?
C1 P2 C23 C24 91.8(3) . . . . ?
C29 P2 C23 C24 -162.4(3) . . . . ?
Ni P2 C23 C24 -38.0(3) . . . . ?
C1 P2 C23 C28 -79.8(3) . . . . ?
C29 P2 C23 C28 26.0(3) . . . . ?
Ni P2 C23 C28 150.4(2) . . . . ?
C28 C23 C24 C25 2.0(5) . . . . ?
P2 C23 C24 C25 -169.8(3) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C25 C26 C27 -1.2(6) . . . . ?
C25 C26 C27 C28 2.3(6) . . . . ?
C26 C27 C28 C23 -1.2(6) . . . . ?
C24 C23 C28 C27 -1.0(5) . . . . ?
P2 C23 C28 C27 170.7(3) . . . . ?
C23 P2 C29 C34 86.8(3) . . . . ?
C1 P2 C29 C34 -170.5(3) . . . . ?
Ni P2 C29 C34 -36.2(4) . . . . ?
C23 P2 C29 C30 -89.5(3) . . . . ?
C1 P2 C29 C30 13.2(3) . . . . ?
Ni P2 C29 C30 147.5(3) . . . . ?
C34 C29 C30 C31 -0.5(6) . . . . ?
P2 C29 C30 C31 175.8(3) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C31 C32 C33 -1.0(6) . . . . ?
C31 C32 C33 C34 1.1(8) . . . . ?
C30 C29 C34 C33 0.6(7) . . . . ?
P2 C29 C34 C33 -175.9(4) . . . . ?
C32 C33 C34 C29 -0.8(8) . . . . ?
Ni S2 C35 C36 164.8(3) . . . . ?
Ni S2 C35 S1 -9.60(14) . . . . ?
Ni S1 C35 C36 -164.7(3) . . . . ?
Ni S1 C35 S2 9.63(14) . . . . ?
S2 C35 C36 C37 -5.6(5) . . . . ?
S1 C35 C36 C37 167.5(3) . . . . ?
S2 C35 C36 C38 178.0(3) . . . . ?
S1 C35 C36 C38 -8.9(5) . . . . ?
C35 C36 C38 C44 -37.8(5) . . . . ?
C37 C36 C38 C44 145.7(3) . . . . ?
C35 C36 C38 C39 143.8(4) . . . . ?
C37 C36 C38 C39 -32.6(5) . . . . ?
C44 C38 C39 C40 0.6(5) . . . . ?
C36 C38 C39 C40 179.0(3) . . . . ?
C38 C39 C40 C41 -1.1(6) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
C40 C41 C42 O1 -179.3(3) . . . . ?
C40 C41 C42 C44 0.7(6) . . . . ?
C44 C42 O1 C43 -179.2(3) . . . . ?
C41 C42 O1 C43 0.8(6) . . . . ?
O1 C42 C44 C38 178.8(3) . . . . ?
C41 C42 C44 C38 -1.2(6) . . . . ?
C39 C38 C44 C42 0.5(5) . . . . ?
C36 C38 C44 C42 -177.8(3) . . . . ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.090


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane-methanol mixture (1:1 )'
