# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_s23gkk3_sq
_database_code_depnum_ccdc_archive 'CCDC 2326313'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-03-25 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         'C46 H38 Fe Ni O6 P2 S2 [+ solvent]'
_chemical_formula_sum            'C46 H38 Fe Ni O6 P2 S2'
_chemical_formula_weight         927.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

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

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

_cell_length_a                   9.1465(3)
_cell_length_b                   43.3899(11)
_cell_length_c                   11.3765(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.294(4)
_cell_angle_gamma                90
_cell_volume                     4442.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4393
_cell_measurement_theta_min      4.9200
_cell_measurement_theta_max      72.4400

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    5.082
_shelx_estimated_absorpt_T_min   0.273
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_T_min  0.57311
_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 0.463
_oxdiff_exptl_absorpt_empirical_full_max 3.096
_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            14356
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.075
_diffrn_reflns_theta_max         74.576
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.639
_diffrn_reflns_point_group_measured_fraction_full 0.673
_reflns_number_total             5815
_reflns_number_gt                5006
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.322
_reflns_Friedel_fraction_max     0.312
_reflns_Friedel_fraction_full    0.345

_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 voids contain traces of CH2CL2 and Ethanol. However, it was not
 possible to model them as they are disordered and sharing the same site.
 The PLATON program SQUEEZE was employed to squeeze out CH2Cl2 and ethanol
 with an approximate occupation of 10% each.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²] 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_abs_structure_details 
;
 Flack x determined using 1055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5815
_refine_ls_number_parameters     525
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.006
_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
Fe Fe 0.91743(12) 0.34072(2) 0.68118(10) 0.0224(2) Uani 1 1 d . . . . .
C1 C 0.8180(7) 0.32190(15) 0.5253(6) 0.0215(14) Uani 1 1 d . . . . .
C2 C 0.7801(9) 0.30531(16) 0.6256(7) 0.0281(16) Uani 1 1 d . . . . .
H2 H 0.682929 0.303098 0.643202 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9113(11) 0.29294(17) 0.6932(8) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.917506 0.280467 0.762594 0.047 Uiso 1 1 calc R U . . .
C4 C 1.0321(10) 0.30242(16) 0.6393(8) 0.0350(19) Uani 1 1 d . . . . .
H4 H 1.133820 0.297770 0.667618 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9755(8) 0.32013(16) 0.5351(7) 0.0267(15) Uani 1 1 d . . . . .
H5 H 1.032558 0.329124 0.482009 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8516(9) 0.36232(17) 0.8229(7) 0.0289(16) Uani 1 1 d . . . . .
H6 H 0.791713 0.353896 0.875031 0.035 Uiso 1 1 calc R U . . .
C7 C 1.0086(8) 0.36188(18) 0.8401(7) 0.0278(16) Uani 1 1 d . . . . .
H7 H 1.072850 0.352957 0.906199 0.033 Uiso 1 1 calc R U . . .
C8 C 1.0531(9) 0.37682(17) 0.7435(8) 0.0322(18) Uani 1 1 d . . . . .
H8 H 1.153404 0.379624 0.734334 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9287(9) 0.38712(17) 0.6617(8) 0.0325(18) Uani 1 1 d . . . . .
H9 H 0.929816 0.397873 0.589105 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7987(8) 0.37810(14) 0.7099(7) 0.0229(14) Uani 1 1 d . . . . .
Ni Ni 0.49612(12) 0.36478(2) 0.46525(11) 0.0198(3) Uani 1 1 d . . . . .
P1 P 0.60382(19) 0.38311(4) 0.64265(16) 0.0204(3) Uani 1 1 d . . . . .
P2 P 0.68333(19) 0.33910(4) 0.41017(16) 0.0200(3) Uani 1 1 d . . . . .
S1 S 0.37338(18) 0.35948(3) 0.27750(16) 0.0225(3) Uani 1 1 d . . . . .
S2 S 0.28521(19) 0.38256(4) 0.51352(16) 0.0243(4) Uani 1 1 d . . . . .
O1 O 0.3545(7) 0.30411(11) 0.4974(5) 0.0326(12) Uani 1 1 d . . . . .
O2 O 0.1605(9) 0.25489(14) 0.3126(6) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.1585(6) 0.30656(12) 0.0989(5) 0.0308(12) Uani 1 1 d . . . . .
O4 O 0.0092(7) 0.43876(13) 0.4825(7) 0.0477(17) Uani 1 1 d . . . . .
O5 O 0.1473(8) 0.48053(14) 0.2912(7) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.4262(7) 0.43137(12) 0.3158(6) 0.0450(16) Uani 1 1 d . . . . .
C11 C 0.5167(8) 0.36967(15) 0.7655(7) 0.0227(14) Uani 1 1 d . . . . .
C12 C 0.4374(8) 0.34190(16) 0.7516(7) 0.0249(15) Uani 1 1 d . . . . .
H12 H 0.425504 0.330834 0.678456 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3763(8) 0.33080(17) 0.8474(7) 0.0301(16) Uani 1 1 d . . . . .
H13 H 0.320494 0.312219 0.838865 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3965(10) 0.34678(19) 0.9558(7) 0.0319(17) Uani 1 1 d . . . . .
H14 H 0.354251 0.339134 1.020497 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4779(10) 0.37364(18) 0.9684(8) 0.0340(17) Uani 1 1 d . . . . .
H15 H 0.494068 0.384241 1.042656 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5358(9) 0.38521(17) 0.8738(7) 0.0293(16) Uani 1 1 d . . . . .
H16 H 0.589534 0.404057 0.882788 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5798(9) 0.42496(17) 0.6359(8) 0.0306(17) Uani 1 1 d . . . . .
C18 C 0.6710(10) 0.44231(17) 0.5732(8) 0.0349(19) Uani 1 1 d . . . . .
H18 H 0.749880 0.432575 0.543297 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6454(12) 0.47384(19) 0.5548(10) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.706270 0.485584 0.512148 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5311(11) 0.48778(18) 0.5991(10) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.512797 0.509143 0.585421 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4421(11) 0.47105(18) 0.6634(9) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.366088 0.481098 0.695998 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4650(10) 0.43977(17) 0.6796(9) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.402016 0.428202 0.720923 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7830(8) 0.36266(16) 0.3190(7) 0.0244(14) Uani 1 1 d . . . . .
C24 C 0.7490(9) 0.39383(17) 0.3064(7) 0.0296(16) Uani 1 1 d . . . . .
H24 H 0.677232 0.402572 0.347438 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8200(10) 0.41224(19) 0.2339(9) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.797255 0.433589 0.226306 0.051 Uiso 1 1 calc R U . . .
C26 C 0.9240(10) 0.3997(2) 0.1725(9) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.971149 0.412248 0.121979 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9583(9) 0.3687(2) 0.1854(8) 0.0365(19) Uani 1 1 d . . . . .
H27 H 1.030520 0.359958 0.144658 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8877(8) 0.35029(17) 0.2576(7) 0.0261(15) Uani 1 1 d . . . . .
H28 H 0.911117 0.328972 0.265232 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6311(8) 0.30522(15) 0.3159(7) 0.0226(14) Uani 1 1 d . . . . .
C30 C 0.5921(8) 0.30757(16) 0.1916(7) 0.0281(16) Uani 1 1 d . . . . .
H30 H 0.602351 0.326933 0.154905 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5396(9) 0.28297(17) 0.1207(8) 0.0319(17) Uani 1 1 d . . . . .
H31 H 0.516300 0.285247 0.036338 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5209(9) 0.25449(17) 0.1738(8) 0.0327(17) Uani 1 1 d . . . . .
H32 H 0.480042 0.237485 0.126418 0.039 Uiso 1 1 calc R U . . .
C33 C 0.5627(9) 0.25141(17) 0.2969(8) 0.0330(17) Uani 1 1 d . . . . .
H33 H 0.556026 0.231781 0.332613 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6137(9) 0.27622(17) 0.3682(7) 0.0280(16) Uani 1 1 d . . . . .
H34 H 0.637074 0.273837 0.452516 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2921(7) 0.32460(15) 0.2919(7) 0.0217(14) Uani 1 1 d . . . . .
C36 C 0.2979(8) 0.30355(15) 0.3927(7) 0.0249(15) Uani 1 1 d . . . . .
C37 C 0.2060(10) 0.28077(18) 0.3077(7) 0.0363(19) Uani 1 1 d . . . . .
C38 C 0.2081(8) 0.30405(16) 0.2132(7) 0.0254(15) Uani 1 1 d . . . . .
C39 C 0.0829(10) 0.27950(18) 0.0390(8) 0.0360(18) Uani 1 1 d . . . . .
H39A H 0.128244 0.260497 0.077653 0.043 Uiso 1 1 calc R U . . .
H39B H 0.095172 0.279235 -0.045697 0.043 Uiso 1 1 calc R U . . .
C40 C -0.0776(10) 0.2803(2) 0.0457(9) 0.046(2) Uani 1 1 d . . . . .
H40A H -0.120663 0.299778 0.012717 0.068 Uiso 1 1 calc R U . . .
H40B H -0.089797 0.278441 0.129264 0.068 Uiso 1 1 calc R U . . .
H40C H -0.128270 0.263065 -0.000453 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2423(9) 0.41558(17) 0.4349(7) 0.0293(16) Uani 1 1 d . . . . .
C42 C 0.1158(9) 0.43723(17) 0.4338(8) 0.0321(18) Uani 1 1 d . . . . .
C43 C 0.1821(10) 0.45683(18) 0.3453(9) 0.038(2) Uani 1 1 d . . . . .
C44 C 0.3035(9) 0.43420(16) 0.3571(8) 0.0332(18) Uani 1 1 d . . . . .
C45 C 0.4696(14) 0.4588(2) 0.2515(13) 0.072(4) Uani 1 1 d . . . . .
H45A H 0.432040 0.477792 0.284380 0.087 Uiso 1 1 calc R U . . .
H45B H 0.579262 0.460229 0.262760 0.087 Uiso 1 1 calc R U . . .
C46 C 0.408(2) 0.4563(4) 0.1245(14) 0.127(8) Uani 1 1 d . . . . .
H46A H 0.428675 0.475261 0.083567 0.191 Uiso 1 1 calc R U . . .
H46B H 0.300057 0.453266 0.114067 0.191 Uiso 1 1 calc R U . . .
H46C H 0.453008 0.438736 0.090451 0.191 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
Fe C10 2.011(7) . ?
Fe C2 2.013(7) . ?
Fe C1 2.016(7) . ?
Fe C9 2.030(7) . ?
Fe C5 2.038(7) . ?
Fe C8 2.045(7) . ?
Fe C6 2.046(8) . ?
Fe C4 2.066(8) . ?
Fe C7 2.066(7) . ?
Fe C3 2.079(7) . ?
C1 C5 1.427(9) . ?
C1 C2 1.443(10) . ?
C1 P2 1.793(7) . ?
C2 C3 1.411(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(11) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.414(10) . ?
C6 C10 1.460(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.450(11) . ?
C9 H9 0.9500 . ?
C10 P1 1.823(7) . ?
Ni P2 2.225(2) . ?
Ni P1 2.229(2) . ?
Ni S2 2.236(2) . ?
Ni S1 2.240(2) . ?
P1 C11 1.824(8) . ?
P1 C17 1.829(8) . ?
P2 C23 1.814(8) . ?
P2 C29 1.832(7) . ?
S1 C35 1.707(6) . ?
S2 C41 1.697(8) . ?
O1 C36 1.211(9) . ?
O2 C37 1.202(10) . ?
O3 C38 1.304(9) . ?
O3 C39 1.467(8) . ?
O4 C42 1.206(10) . ?
O5 C43 1.212(10) . ?
O6 C44 1.298(10) . ?
O6 C45 1.489(10) . ?
C11 C16 1.388(10) . ?
C11 C12 1.401(10) . ?
C12 C13 1.397(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.395(11) . ?
C17 C18 1.409(12) . ?
C18 C19 1.397(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.389(10) . ?
C23 C28 1.390(10) . ?
C24 C25 1.390(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(11) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.399(11) . ?
C29 C34 1.413(10) . ?
C30 C31 1.372(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C38 1.393(10) . ?
C35 C36 1.460(10) . ?
C36 C37 1.526(10) . ?
C37 C38 1.477(11) . ?
C39 C40 1.484(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.387(11) . ?
C41 C42 1.489(10) . ?
C42 C43 1.524(12) . ?
C43 C44 1.470(11) . ?
C45 C46 1.458(19) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
C10 Fe C2 110.0(3) . . ?
C10 Fe C1 107.3(3) . . ?
C2 Fe C1 42.0(3) . . ?
C10 Fe C9 42.0(3) . . ?
C2 Fe C9 139.8(3) . . ?
C1 Fe C9 109.2(3) . . ?
C10 Fe C5 135.5(3) . . ?
C2 Fe C5 69.4(3) . . ?
C1 Fe C5 41.2(3) . . ?
C9 Fe C5 108.6(3) . . ?
C10 Fe C8 68.7(3) . . ?
C2 Fe C8 177.7(4) . . ?
C1 Fe C8 140.0(3) . . ?
C9 Fe C8 40.4(3) . . ?
C5 Fe C8 112.8(3) . . ?
C10 Fe C6 42.2(3) . . ?
C2 Fe C6 110.0(3) . . ?
C1 Fe C6 136.8(3) . . ?
C9 Fe C6 70.1(3) . . ?
C5 Fe C6 177.5(3) . . ?
C8 Fe C6 67.8(3) . . ?
C10 Fe C4 176.0(3) . . ?
C2 Fe C4 68.2(3) . . ?
C1 Fe C4 68.8(3) . . ?
C9 Fe C4 137.3(4) . . ?
C5 Fe C4 40.8(3) . . ?
C8 Fe C4 113.2(3) . . ?
C6 Fe C4 141.6(3) . . ?
C10 Fe C7 69.2(3) . . ?
C2 Fe C7 138.2(3) . . ?
C1 Fe C7 176.5(3) . . ?
C9 Fe C7 68.6(3) . . ?
C5 Fe C7 141.7(3) . . ?
C8 Fe C7 39.7(3) . . ?
C6 Fe C7 40.2(3) . . ?
C4 Fe C7 114.7(3) . . ?
C10 Fe C3 140.5(4) . . ?
C2 Fe C3 40.3(3) . . ?
C1 Fe C3 68.9(3) . . ?
C9 Fe C3 177.0(4) . . ?
C5 Fe C3 68.3(3) . . ?
C8 Fe C3 139.7(4) . . ?
C6 Fe C3 112.9(4) . . ?
C4 Fe C3 40.0(4) . . ?
C7 Fe C3 113.4(3) . . ?
C5 C1 C2 107.0(6) . . ?
C5 C1 P2 129.2(6) . . ?
C2 C1 P2 123.7(5) . . ?
C5 C1 Fe 70.3(4) . . ?
C2 C1 Fe 68.9(4) . . ?
P2 C1 Fe 128.1(4) . . ?
C3 C2 C1 108.7(7) . . ?
C3 C2 Fe 72.4(4) . . ?
C1 C2 Fe 69.1(4) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 124.5 . . ?
C2 C3 C4 107.8(7) . . ?
C2 C3 Fe 67.3(4) . . ?
C4 C3 Fe 69.5(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe C3 H3 128.6 . . ?
C3 C4 C5 108.7(7) . . ?
C3 C4 Fe 70.5(5) . . ?
C5 C4 Fe 68.6(4) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 126.8 . . ?
C1 C5 C4 107.8(7) . . ?
C1 C5 Fe 68.5(4) . . ?
C4 C5 Fe 70.7(4) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe C5 H5 126.3 . . ?
C7 C6 C10 107.3(7) . . ?
C7 C6 Fe 70.7(4) . . ?
C10 C6 Fe 67.6(4) . . ?
C7 C6 H6 126.4 . . ?
C10 C6 H6 126.4 . . ?
Fe C6 H6 126.9 . . ?
C8 C7 C6 108.4(7) . . ?
C8 C7 Fe 69.3(4) . . ?
C6 C7 Fe 69.1(4) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 127.4 . . ?
C7 C8 C9 110.7(7) . . ?
C7 C8 Fe 71.0(4) . . ?
C9 C8 Fe 69.2(4) . . ?
C7 C8 H8 124.7 . . ?
C9 C8 H8 124.7 . . ?
Fe C8 H8 126.8 . . ?
C8 C9 C10 106.5(7) . . ?
C8 C9 Fe 70.3(4) . . ?
C10 C9 Fe 68.3(4) . . ?
C8 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
Fe C9 H9 126.2 . . ?
C9 C10 C6 107.1(6) . . ?
C9 C10 P1 128.0(6) . . ?
C6 C10 P1 124.8(5) . . ?
C9 C10 Fe 69.7(4) . . ?
C6 C10 Fe 70.2(4) . . ?
P1 C10 Fe 122.9(4) . . ?
P2 Ni P1 101.30(8) . . ?
P2 Ni S2 169.58(8) . . ?
P1 Ni S2 85.15(8) . . ?
P2 Ni S1 87.70(7) . . ?
P1 Ni S1 164.85(7) . . ?
S2 Ni S1 87.84(8) . . ?
C10 P1 C11 99.7(3) . . ?
C10 P1 C17 103.7(3) . . ?
C11 P1 C17 106.5(4) . . ?
C10 P1 Ni 125.3(3) . . ?
C11 P1 Ni 113.4(2) . . ?
C17 P1 Ni 106.6(3) . . ?
C1 P2 C23 107.6(3) . . ?
C1 P2 C29 99.6(3) . . ?
C23 P2 C29 102.9(3) . . ?
C1 P2 Ni 117.8(2) . . ?
C23 P2 Ni 111.7(2) . . ?
C29 P2 Ni 115.7(2) . . ?
C35 S1 Ni 98.7(3) . . ?
C41 S2 Ni 106.9(3) . . ?
C38 O3 C39 116.6(6) . . ?
C44 O6 C45 115.2(7) . . ?
C16 C11 C12 119.9(7) . . ?
C16 C11 P1 121.5(6) . . ?
C12 C11 P1 118.5(5) . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 120.6(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.7(8) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.8(7) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C17 C18 119.0(7) . . ?
C22 C17 P1 122.3(6) . . ?
C18 C17 P1 118.3(6) . . ?
C19 C18 C17 120.0(9) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.5(9) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.1(8) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.5(9) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C17 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 119.0(7) . . ?
C24 C23 P2 118.8(6) . . ?
C28 C23 P2 122.1(5) . . ?
C23 C24 C25 120.1(8) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.4(8) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.1(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.8(7) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C34 117.6(7) . . ?
C30 C29 P2 121.7(5) . . ?
C34 C29 P2 120.3(6) . . ?
C31 C30 C29 122.5(7) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 C32 119.3(8) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 119.1(7) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 121.4(7) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C29 119.9(7) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C38 C35 C36 92.5(6) . . ?
C38 C35 S1 134.9(6) . . ?
C36 C35 S1 132.4(6) . . ?
O1 C36 C35 135.2(7) . . ?
O1 C36 C37 136.6(7) . . ?
C35 C36 C37 88.2(6) . . ?
O2 C37 C38 136.2(8) . . ?
O2 C37 C36 137.0(8) . . ?
C38 C37 C36 86.6(6) . . ?
O3 C38 C35 129.9(7) . . ?
O3 C38 C37 137.3(7) . . ?
C35 C38 C37 92.7(6) . . ?
O3 C39 C40 110.3(7) . . ?
O3 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O3 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
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 . . ?
C44 C41 C42 91.6(7) . . ?
C44 C41 S2 138.3(6) . . ?
C42 C41 S2 130.0(6) . . ?
O4 C42 C41 136.2(8) . . ?
O4 C42 C43 136.2(7) . . ?
C41 C42 C43 87.5(6) . . ?
O5 C43 C44 137.6(9) . . ?
O5 C43 C42 135.2(8) . . ?
C44 C43 C42 87.1(6) . . ?
O6 C44 C41 130.5(7) . . ?
O6 C44 C43 135.9(7) . . ?
C41 C44 C43 93.6(7) . . ?
C46 C45 O6 109.6(11) . . ?
C46 C45 H45A 109.7 . . ?
O6 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
O6 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C5 C1 C2 C3 -1.7(8) . . . . ?
P2 C1 C2 C3 175.6(5) . . . . ?
Fe C1 C2 C3 -61.9(5) . . . . ?
C5 C1 C2 Fe 60.2(5) . . . . ?
P2 C1 C2 Fe -122.6(5) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
Fe C2 C3 C4 -57.8(6) . . . . ?
C1 C2 C3 Fe 59.8(5) . . . . ?
C2 C3 C4 C5 -1.6(9) . . . . ?
Fe C3 C4 C5 -58.1(5) . . . . ?
C2 C3 C4 Fe 56.5(5) . . . . ?
C2 C1 C5 C4 0.6(8) . . . . ?
P2 C1 C5 C4 -176.4(5) . . . . ?
Fe C1 C5 C4 60.0(5) . . . . ?
C2 C1 C5 Fe -59.4(5) . . . . ?
P2 C1 C5 Fe 123.6(6) . . . . ?
C3 C4 C5 C1 0.6(8) . . . . ?
Fe C4 C5 C1 -58.7(5) . . . . ?
C3 C4 C5 Fe 59.3(6) . . . . ?
C10 C6 C7 C8 0.4(8) . . . . ?
Fe C6 C7 C8 58.3(5) . . . . ?
C10 C6 C7 Fe -57.9(5) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
Fe C7 C8 C9 57.9(6) . . . . ?
C6 C7 C8 Fe -58.2(5) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
Fe C8 C9 C10 58.9(5) . . . . ?
C7 C8 C9 Fe -58.9(6) . . . . ?
C8 C9 C10 C6 0.2(8) . . . . ?
Fe C9 C10 C6 60.5(5) . . . . ?
C8 C9 C10 P1 -176.8(5) . . . . ?
Fe C9 C10 P1 -116.5(6) . . . . ?
C8 C9 C10 Fe -60.3(5) . . . . ?
C7 C6 C10 C9 -0.4(8) . . . . ?
Fe C6 C10 C9 -60.2(5) . . . . ?
C7 C6 C10 P1 176.8(5) . . . . ?
Fe C6 C10 P1 117.0(5) . . . . ?
C7 C6 C10 Fe 59.8(5) . . . . ?
C9 C10 P1 C11 -174.3(7) . . . . ?
C6 C10 P1 C11 9.2(7) . . . . ?
Fe C10 P1 C11 96.8(5) . . . . ?
C9 C10 P1 C17 -64.5(7) . . . . ?
C6 C10 P1 C17 118.9(6) . . . . ?
Fe C10 P1 C17 -153.5(4) . . . . ?
C9 C10 P1 Ni 57.8(7) . . . . ?
C6 C10 P1 Ni -118.8(6) . . . . ?
Fe C10 P1 Ni -31.2(6) . . . . ?
C5 C1 P2 C23 -13.0(7) . . . . ?
C2 C1 P2 C23 170.4(6) . . . . ?
Fe C1 P2 C23 81.9(5) . . . . ?
C5 C1 P2 C29 93.9(7) . . . . ?
C2 C1 P2 C29 -82.7(6) . . . . ?
Fe C1 P2 C29 -171.2(5) . . . . ?
C5 C1 P2 Ni -140.3(6) . . . . ?
C2 C1 P2 Ni 43.1(6) . . . . ?
Fe C1 P2 Ni -45.4(5) . . . . ?
C10 P1 C11 C16 64.5(7) . . . . ?
C17 P1 C11 C16 -43.0(7) . . . . ?
Ni P1 C11 C16 -160.0(5) . . . . ?
C10 P1 C11 C12 -111.1(6) . . . . ?
C17 P1 C11 C12 141.3(6) . . . . ?
Ni P1 C11 C12 24.4(6) . . . . ?
C16 C11 C12 C13 1.4(11) . . . . ?
P1 C11 C12 C13 177.1(6) . . . . ?
C11 C12 C13 C14 -1.3(11) . . . . ?
C12 C13 C14 C15 -0.3(12) . . . . ?
C13 C14 C15 C16 1.8(13) . . . . ?
C14 C15 C16 C11 -1.7(13) . . . . ?
C12 C11 C16 C15 0.1(12) . . . . ?
P1 C11 C16 C15 -175.5(6) . . . . ?
C10 P1 C17 C22 -129.3(7) . . . . ?
C11 P1 C17 C22 -24.6(8) . . . . ?
Ni P1 C17 C22 96.7(7) . . . . ?
C10 P1 C17 C18 57.5(7) . . . . ?
C11 P1 C17 C18 162.2(6) . . . . ?
Ni P1 C17 C18 -76.4(7) . . . . ?
C22 C17 C18 C19 -0.4(13) . . . . ?
P1 C17 C18 C19 173.0(7) . . . . ?
C17 C18 C19 C20 0.4(15) . . . . ?
C18 C19 C20 C21 1.0(16) . . . . ?
C19 C20 C21 C22 -2.4(16) . . . . ?
C20 C21 C22 C17 2.3(15) . . . . ?
C18 C17 C22 C21 -1.0(14) . . . . ?
P1 C17 C22 C21 -174.1(7) . . . . ?
C1 P2 C23 C24 -122.3(6) . . . . ?
C29 P2 C23 C24 133.1(6) . . . . ?
Ni P2 C23 C24 8.4(7) . . . . ?
C1 P2 C23 C28 60.3(7) . . . . ?
C29 P2 C23 C28 -44.3(7) . . . . ?
Ni P2 C23 C28 -169.0(5) . . . . ?
C28 C23 C24 C25 -0.4(12) . . . . ?
P2 C23 C24 C25 -177.8(7) . . . . ?
C23 C24 C25 C26 0.7(14) . . . . ?
C24 C25 C26 C27 -1.0(15) . . . . ?
C25 C26 C27 C28 1.0(14) . . . . ?
C26 C27 C28 C23 -0.7(13) . . . . ?
C24 C23 C28 C27 0.4(11) . . . . ?
P2 C23 C28 C27 177.8(6) . . . . ?
C1 P2 C29 C30 -146.4(6) . . . . ?
C23 P2 C29 C30 -35.8(7) . . . . ?
Ni P2 C29 C30 86.3(6) . . . . ?
C1 P2 C29 C34 40.4(6) . . . . ?
C23 P2 C29 C34 151.1(6) . . . . ?
Ni P2 C29 C34 -86.9(6) . . . . ?
C34 C29 C30 C31 -0.5(11) . . . . ?
P2 C29 C30 C31 -173.9(6) . . . . ?
C29 C30 C31 C32 1.4(12) . . . . ?
C30 C31 C32 C33 -3.1(12) . . . . ?
C31 C32 C33 C34 4.0(12) . . . . ?
C32 C33 C34 C29 -3.1(12) . . . . ?
C30 C29 C34 C33 1.3(11) . . . . ?
P2 C29 C34 C33 174.7(6) . . . . ?
Ni S1 C35 C38 -173.4(7) . . . . ?
Ni S1 C35 C36 -0.6(7) . . . . ?
C38 C35 C36 O1 178.6(9) . . . . ?
S1 C35 C36 O1 3.7(14) . . . . ?
C38 C35 C36 C37 0.0(6) . . . . ?
S1 C35 C36 C37 -174.9(7) . . . . ?
O1 C36 C37 O2 -2.9(19) . . . . ?
C35 C36 C37 O2 175.7(13) . . . . ?
O1 C36 C37 C38 -178.6(9) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C39 O3 C38 C35 175.1(8) . . . . ?
C39 O3 C38 C37 -2.9(13) . . . . ?
C36 C35 C38 O3 -178.7(7) . . . . ?
S1 C35 C38 O3 -4.0(13) . . . . ?
C36 C35 C38 C37 0.0(6) . . . . ?
S1 C35 C38 C37 174.7(7) . . . . ?
O2 C37 C38 O3 2.7(19) . . . . ?
C36 C37 C38 O3 178.5(9) . . . . ?
O2 C37 C38 C35 -175.7(12) . . . . ?
C36 C37 C38 C35 0.0(6) . . . . ?
C38 O3 C39 C40 87.7(9) . . . . ?
Ni S2 C41 C44 -3.7(10) . . . . ?
Ni S2 C41 C42 -178.8(7) . . . . ?
C44 C41 C42 O4 -177.5(11) . . . . ?
S2 C41 C42 O4 -0.8(16) . . . . ?
C44 C41 C42 C43 1.7(7) . . . . ?
S2 C41 C42 C43 178.5(7) . . . . ?
O4 C42 C43 O5 -2(2) . . . . ?
C41 C42 C43 O5 178.6(12) . . . . ?
O4 C42 C43 C44 177.6(11) . . . . ?
C41 C42 C43 C44 -1.7(6) . . . . ?
C45 O6 C44 C41 -169.2(10) . . . . ?
C45 O6 C44 C43 9.1(16) . . . . ?
C42 C41 C44 O6 177.0(9) . . . . ?
S2 C41 C44 O6 0.7(17) . . . . ?
C42 C41 C44 C43 -1.8(7) . . . . ?
S2 C41 C44 C43 -178.1(8) . . . . ?
O5 C43 C44 O6 3(2) . . . . ?
C42 C43 C44 O6 -176.9(11) . . . . ?
O5 C43 C44 C41 -178.5(13) . . . . ?
C42 C43 C44 C41 1.8(7) . . . . ?
C44 O6 C45 C46 -91.0(13) . . . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.112



