# Supplementary Information (SI) 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_SK206
_database_code_depnum_ccdc_archive 'CCDC 2327572'
loop_
_audit_author_name
_audit_author_address
'Dr Prem Lama'
;CSIR  Indian Institute of Petroleum, Dehradun 
India
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H37 F6 N2 Ni P3 S2'
_chemical_formula_weight         875.45

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'
F F 0.0171 0.0103 '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'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.947(11)
_cell_length_b                   17.836(16)
_cell_length_c                   15.552(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.15(2)
_cell_angle_gamma                90
_cell_volume                     4067(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3211
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.02

_exptl_crystal_description       ractangular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   0.5411
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.757
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33144
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.798
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7160
_reflns_number_gt                4732
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0998P)²+6.7501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7160
_refine_ls_number_parameters     487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2326
_refine_ls_wR_factor_gt          0.2061
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Ni1 Ni 0.74972(5) 0.52914(4) 0.51106(5) 0.0414(3) Uani 1 1 d . . . . .
S1 S 0.77595(12) 0.42988(9) 0.60287(11) 0.0563(5) Uani 1 1 d . . . . .
S2 S 0.72377(13) 0.43886(10) 0.40645(11) 0.0570(5) Uani 1 1 d . . . . .
P1 P 0.77072(10) 0.61265(9) 0.61803(11) 0.0426(4) Uani 1 1 d . . . . .
P2 P 0.72973(11) 0.62058(9) 0.41455(11) 0.0438(4) Uani 1 1 d . . . . .
P3 P 0.73773(14) 0.56613(13) 0.02059(17) 0.0743(6) Uani 1 1 d . . . . .
F1 F 0.7683(4) 0.5246(4) 0.1181(4) 0.138(2) Uani 1 1 d . . . . .
F2 F 0.7040(5) 0.6073(4) -0.0752(4) 0.162(3) Uani 1 1 d . . . . .
F3 F 0.6401(4) 0.5301(3) -0.0027(5) 0.130(2) Uani 1 1 d . . . . .
F4 F 0.7075(4) 0.6358(3) 0.0659(4) 0.1049(17) Uani 1 1 d . . . . .
F5 F 0.8336(4) 0.6005(4) 0.0483(6) 0.179(3) Uani 1 1 d . . . . .
F6 F 0.7672(4) 0.4972(3) -0.0238(5) 0.131(2) Uani 1 1 d . . . . .
N1 N 0.7522(3) 0.3055(3) 0.4961(4) 0.0537(14) Uani 1 1 d . . . . .
N2 N 0.9591(7) 0.2584(7) 0.3896(9) 0.164(5) Uani 1 1 d . . . . .
C1 C 0.6689(4) 0.6250(4) 0.6420(4) 0.0493(15) Uani 1 1 d . . . . .
C2 C 0.6455(5) 0.6927(5) 0.6652(7) 0.088(3) Uani 1 1 d . . . . .
H2 H 0.681564 0.735378 0.666452 0.105 Uiso 1 1 calc R U . . .
C3 C 0.5687(5) 0.7010(5) 0.6875(7) 0.098(3) Uani 1 1 d . . . . .
H3 H 0.553723 0.748706 0.704612 0.117 Uiso 1 1 calc R U . . .
C4 C 0.5168(5) 0.6415(5) 0.6846(6) 0.082(2) Uani 1 1 d . . . . .
H4 H 0.466618 0.646089 0.702695 0.098 Uiso 1 1 calc R U . . .
C5 C 0.5362(7) 0.5747(6) 0.6559(10) 0.141(5) Uani 1 1 d . . . . .
H5 H 0.496653 0.533363 0.649621 0.169 Uiso 1 1 calc R U . . .
C6 C 0.6132(6) 0.5651(5) 0.6351(8) 0.109(4) Uani 1 1 d . . . . .
H6 H 0.626732 0.517449 0.616454 0.131 Uiso 1 1 calc R U . . .
C7 C 0.8657(4) 0.5967(3) 0.7276(4) 0.0478(15) Uani 1 1 d . . . . .
C8 C 0.8574(5) 0.5919(4) 0.8123(4) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.799367 0.596882 0.815423 0.080 Uiso 1 1 calc R U . . .
C9 C 0.9359(6) 0.5797(5) 0.8942(5) 0.091(3) Uani 1 1 d . . . . .
H9 H 0.930912 0.578337 0.953110 0.110 Uiso 1 1 calc R U . . .
C10 C 1.0194(6) 0.5697(6) 0.8900(6) 0.093(3) Uani 1 1 d . . . . .
H10 H 1.072019 0.561069 0.945373 0.111 Uiso 1 1 calc R U . . .
C11 C 1.0259(5) 0.5724(6) 0.8058(7) 0.097(3) Uani 1 1 d . . . . .
H11 H 1.083361 0.563994 0.802523 0.116 Uiso 1 1 calc R U . . .
C12 C 0.9514(5) 0.5868(4) 0.7253(5) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.958282 0.590150 0.667407 0.084 Uiso 1 1 calc R U . . .
C13 C 0.7921(4) 0.7017(3) 0.5729(4) 0.0515(15) Uani 1 1 d . . . . .
H13A H 0.785197 0.743827 0.610986 0.062 Uiso 1 1 calc R U . . .
H13B H 0.854733 0.702823 0.574344 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7218(4) 0.7079(3) 0.4721(4) 0.0532(16) Uani 1 1 d . . . . .
H14A H 0.735615 0.751364 0.440236 0.064 Uiso 1 1 calc R U . . .
H14B H 0.659682 0.714246 0.470983 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6257(4) 0.6135(3) 0.3100(4) 0.0462(14) Uani 1 1 d . . . . .
C16 C 0.5438(5) 0.6216(4) 0.3192(5) 0.0664(19) Uani 1 1 d . . . . .
H16 H 0.543547 0.634282 0.378414 0.080 Uiso 1 1 calc R U . . .
C17 C 0.4619(5) 0.6115(5) 0.2439(6) 0.081(2) Uani 1 1 d . . . . .
H17 H 0.405904 0.616692 0.251545 0.097 Uiso 1 1 calc R U . . .
C18 C 0.4617(6) 0.5940(5) 0.1579(7) 0.089(3) Uani 1 1 d . . . . .
H18 H 0.405548 0.588018 0.105646 0.107 Uiso 1 1 calc R U . . .
C19 C 0.5427(6) 0.5850(5) 0.1473(5) 0.090(3) Uani 1 1 d . . . . .
H19 H 0.542488 0.571966 0.088017 0.108 Uiso 1 1 calc R U . . .
C20 C 0.6253(5) 0.5950(4) 0.2239(5) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.681278 0.588980 0.216586 0.085 Uiso 1 1 calc R U . . .
C21 C 0.8268(4) 0.6314(4) 0.3823(4) 0.0507(15) Uani 1 1 d . . . . .
C22 C 0.8456(6) 0.6973(5) 0.3494(7) 0.112(4) Uani 1 1 d . . . . .
H22 H 0.805253 0.738558 0.339839 0.135 Uiso 1 1 calc R U . . .
C23 C 0.9226(7) 0.7053(7) 0.3296(8) 0.134(5) Uani 1 1 d . . . . .
H23 H 0.934477 0.752359 0.308145 0.161 Uiso 1 1 calc R U . . .
C24 C 0.9800(6) 0.6493(6) 0.3398(6) 0.093(3) Uani 1 1 d . . . . .
H24 H 1.030839 0.654963 0.322927 0.112 Uiso 1 1 calc R U . . .
C25 C 0.9645(7) 0.5832(6) 0.3750(9) 0.130(5) Uani 1 1 d . . . . .
H25 H 1.006255 0.542833 0.385576 0.156 Uiso 1 1 calc R U . . .
C26 C 0.8878(6) 0.5749(5) 0.3952(8) 0.103(3) Uani 1 1 d . . . . .
H26 H 0.877539 0.528294 0.418963 0.124 Uiso 1 1 calc R U . . .
C27 C 0.7505(4) 0.3804(3) 0.5009(4) 0.0488(15) Uani 1 1 d . . . . .
C28 C 0.7736(5) 0.2595(4) 0.5805(5) 0.0656(19) Uani 1 1 d . . . . .
H28A H 0.804799 0.291055 0.636361 0.079 Uiso 1 1 calc R U . . .
H28B H 0.816148 0.219059 0.580512 0.079 Uiso 1 1 calc R U . . .
C29 C 0.6912(5) 0.2255(3) 0.5868(5) 0.0548(16) Uani 1 1 d D . . . .
C30 C 0.6099(6) 0.2632(5) 0.5640(8) 0.114(4) Uani 1 1 d . . . . .
H30 H 0.606253 0.312990 0.541193 0.136 Uiso 1 1 calc R U . . .
C31 C 0.5355(7) 0.2342(7) 0.5718(8) 0.122(4) Uani 1 1 d . . . . .
H31 H 0.481132 0.262862 0.554900 0.147 Uiso 1 1 calc R U . . .
C32 C 0.5393(8) 0.1658(9) 0.6029(8) 0.121(5) Uani 1 1 d . . . . .
H32 H 0.488073 0.145786 0.611742 0.145 Uiso 1 1 calc R U . . .
C33 C 0.6128(10) 0.1236(7) 0.6226(9) 0.135(5) Uani 1 1 d . . . . .
H33 H 0.611467 0.072929 0.640866 0.162 Uiso 1 1 calc R U . . .
C34 C 0.6931(7) 0.1521(4) 0.6172(7) 0.111(3) Uani 1 1 d D . . . .
H34 H 0.746449 0.122136 0.633729 0.133 Uiso 1 1 calc R U . . .
C35 C 0.7277(5) 0.2670(4) 0.4063(5) 0.0656(19) Uani 1 1 d . . . . .
H35A H 0.696350 0.302575 0.354832 0.079 Uiso 1 1 calc R U . . .
H35B H 0.684722 0.225681 0.402159 0.079 Uiso 1 1 calc R U . . .
C36 C 0.8107(5) 0.2353(4) 0.3949(5) 0.0603(18) Uani 1 1 d . . . . .
C37 C 0.8161(6) 0.1607(5) 0.3767(6) 0.086(3) Uani 1 1 d . . . . .
H37 H 0.769390 0.126476 0.373628 0.103 Uiso 1 1 calc R U . . .
C38 C 0.8948(9) 0.1371(7) 0.3627(7) 0.113(4) Uani 1 1 d . . . . .
H38 H 0.899319 0.085994 0.347672 0.136 Uiso 1 1 calc R U . . .
C39 C 0.9630(9) 0.1840(9) 0.3698(8) 0.124(5) Uani 1 1 d . . . . .
H39 H 1.014869 0.165304 0.361081 0.148 Uiso 1 1 calc R U . . .
C40 C 0.8803(7) 0.2802(6) 0.3975(9) 0.126(4) Uani 1 1 d . . . . .
H40 H 0.873616 0.332285 0.405809 0.151 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.154(2) . ?
Ni1 P1 2.159(2) . ?
Ni1 S1 2.209(2) . ?
Ni1 S2 2.209(2) . ?
S1 C27 1.718(6) . ?
S2 C27 1.714(6) . ?
P1 C7 1.802(6) . ?
P1 C1 1.816(6) . ?
P1 C13 1.822(6) . ?
P2 C15 1.814(6) . ?
P2 C21 1.815(6) . ?
P2 C14 1.825(6) . ?
P3 F5 1.543(5) . ?
P3 F2 1.555(7) . ?
P3 F6 1.571(5) . ?
P3 F1 1.583(6) . ?
P3 F3 1.589(5) . ?
P3 F4 1.594(5) . ?
N1 C27 1.338(8) . ?
N1 C35 1.465(8) . ?
N1 C28 1.470(8) . ?
N2 C40 1.367(11) . ?
N2 C39 1.368(16) . ?
C1 C2 1.354(9) . ?
C1 C6 1.367(10) . ?
C2 C3 1.406(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.335(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.350(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.377(8) . ?
C7 C12 1.393(9) . ?
C8 C9 1.409(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.531(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.376(9) . ?
C15 C16 1.377(9) . ?
C16 C17 1.381(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.359(10) . ?
C21 C22 1.362(10) . ?
C22 C23 1.385(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.322(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.485(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.378(10) . ?
C29 C34 1.388(2) . ?
C30 C31 1.343(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.305(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.323(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.410(14) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.513(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C40 1.355(11) . ?
C36 C37 1.370(10) . ?
C37 C38 1.419(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.343(15) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 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
P2 Ni1 P1 87.14(9) . . ?
P2 Ni1 S1 174.92(7) . . ?
P1 Ni1 S1 97.03(9) . . ?
P2 Ni1 S2 96.04(9) . . ?
P1 Ni1 S2 176.12(7) . . ?
S1 Ni1 S2 79.91(9) . . ?
C27 S1 Ni1 84.2(2) . . ?
C27 S2 Ni1 84.3(2) . . ?
C7 P1 C1 108.2(3) . . ?
C7 P1 C13 106.7(3) . . ?
C1 P1 C13 106.9(3) . . ?
C7 P1 Ni1 115.9(2) . . ?
C1 P1 Ni1 111.2(2) . . ?
C13 P1 Ni1 107.5(2) . . ?
C15 P2 C21 109.8(3) . . ?
C15 P2 C14 106.5(3) . . ?
C21 P2 C14 106.0(3) . . ?
C15 P2 Ni1 113.9(2) . . ?
C21 P2 Ni1 111.4(2) . . ?
C14 P2 Ni1 108.9(2) . . ?
F5 P3 F2 90.7(5) . . ?
F5 P3 F6 90.0(4) . . ?
F2 P3 F6 90.0(4) . . ?
F5 P3 F1 91.2(4) . . ?
F2 P3 F1 177.8(4) . . ?
F6 P3 F1 91.2(4) . . ?
F5 P3 F3 177.2(5) . . ?
F2 P3 F3 91.9(4) . . ?
F6 P3 F3 91.1(3) . . ?
F1 P3 F3 86.2(4) . . ?
F5 P3 F4 90.3(3) . . ?
F2 P3 F4 90.3(3) . . ?
F6 P3 F4 179.6(4) . . ?
F1 P3 F4 88.5(3) . . ?
F3 P3 F4 88.6(3) . . ?
C27 N1 C35 121.2(6) . . ?
C27 N1 C28 120.7(6) . . ?
C35 N1 C28 118.0(6) . . ?
C40 N2 C39 114.9(11) . . ?
C2 C1 C6 118.6(6) . . ?
C2 C1 P1 121.7(5) . . ?
C6 C1 P1 119.6(5) . . ?
C1 C2 C3 121.2(8) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.4(9) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.3(8) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C12 118.8(6) . . ?
C8 C7 P1 123.6(5) . . ?
C12 C7 P1 117.6(5) . . ?
C7 C8 C9 119.3(7) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.2(8) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.5(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 120.5(7) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 P1 106.6(4) . . ?
C14 C13 H13A 110.4 . . ?
P1 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
P1 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C13 C14 P2 106.0(4) . . ?
C13 C14 H14A 110.5 . . ?
P2 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
P2 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C20 C15 C16 118.9(6) . . ?
C20 C15 P2 122.8(5) . . ?
C16 C15 P2 118.1(5) . . ?
C15 C16 C17 121.2(7) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.6(8) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.2(7) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C26 C21 C22 116.4(7) . . ?
C26 C21 P2 121.3(5) . . ?
C22 C21 P2 122.3(6) . . ?
C21 C22 C23 121.2(8) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 121.9(9) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.4(8) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C26 120.0(9) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 122.1(8) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N1 C27 S2 124.3(5) . . ?
N1 C27 S1 124.2(5) . . ?
S2 C27 S1 111.5(3) . . ?
N1 C28 C29 112.8(6) . . ?
N1 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N1 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C34 116.1(7) . . ?
C30 C29 C28 123.4(6) . . ?
C34 C29 C28 120.5(7) . . ?
C31 C30 C29 124.4(10) . . ?
C31 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
C32 C31 C30 118.6(11) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C31 C32 C33 121.7(11) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 121.6(11) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C33 117.5(9) . . ?
C29 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
N1 C35 C36 111.7(6) . . ?
N1 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
N1 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C40 C36 C37 117.5(8) . . ?
C40 C36 C35 121.4(7) . . ?
C37 C36 C35 121.0(7) . . ?
C36 C37 C38 116.8(9) . . ?
C36 C37 H37 121.6 . . ?
C38 C37 H37 121.6 . . ?
C39 C38 C37 122.6(10) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 N2 121.1(10) . . ?
C38 C39 H39 119.5 . . ?
N2 C39 H39 119.5 . . ?
C36 C40 N2 126.9(10) . . ?
C36 C40 H40 116.6 . . ?
N2 C40 H40 116.6 . . ?

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
C7 P1 C1 C2 85.9(7) . . . . ?
C13 P1 C1 C2 -28.7(7) . . . . ?
Ni1 P1 C1 C2 -145.7(6) . . . . ?
C7 P1 C1 C6 -95.2(7) . . . . ?
C13 P1 C1 C6 150.3(7) . . . . ?
Ni1 P1 C1 C6 33.2(7) . . . . ?
C6 C1 C2 C3 3.8(13) . . . . ?
P1 C1 C2 C3 -177.2(7) . . . . ?
C1 C2 C3 C4 -1.0(15) . . . . ?
C2 C3 C4 C5 -3.2(16) . . . . ?
C3 C4 C5 C6 4.5(19) . . . . ?
C2 C1 C6 C5 -2.6(15) . . . . ?
P1 C1 C6 C5 178.4(9) . . . . ?
C4 C5 C6 C1 -1.6(19) . . . . ?
C1 P1 C7 C8 2.6(7) . . . . ?
C13 P1 C7 C8 117.3(6) . . . . ?
Ni1 P1 C7 C8 -123.1(6) . . . . ?
C1 P1 C7 C12 -179.0(5) . . . . ?
C13 P1 C7 C12 -64.3(6) . . . . ?
Ni1 P1 C7 C12 55.3(6) . . . . ?
C12 C7 C8 C9 2.0(11) . . . . ?
P1 C7 C8 C9 -179.7(6) . . . . ?
C7 C8 C9 C10 -2.4(14) . . . . ?
C8 C9 C10 C11 0.5(15) . . . . ?
C9 C10 C11 C12 1.8(16) . . . . ?
C10 C11 C12 C7 -2.3(15) . . . . ?
C8 C7 C12 C11 0.3(12) . . . . ?
P1 C7 C12 C11 -178.1(7) . . . . ?
C7 P1 C13 C14 169.3(4) . . . . ?
C1 P1 C13 C14 -75.1(5) . . . . ?
Ni1 P1 C13 C14 44.4(5) . . . . ?
P1 C13 C14 P2 -51.5(5) . . . . ?
C15 P2 C14 C13 162.3(4) . . . . ?
C21 P2 C14 C13 -80.9(5) . . . . ?
Ni1 P2 C14 C13 39.1(5) . . . . ?
C21 P2 C15 C20 19.0(7) . . . . ?
C14 P2 C15 C20 133.4(6) . . . . ?
Ni1 P2 C15 C20 -106.6(6) . . . . ?
C21 P2 C15 C16 -166.0(5) . . . . ?
C14 P2 C15 C16 -51.7(6) . . . . ?
Ni1 P2 C15 C16 68.4(6) . . . . ?
C20 C15 C16 C17 -0.1(11) . . . . ?
P2 C15 C16 C17 -175.3(6) . . . . ?
C15 C16 C17 C18 -0.7(12) . . . . ?
C16 C17 C18 C19 1.3(14) . . . . ?
C17 C18 C19 C20 -1.1(14) . . . . ?
C16 C15 C20 C19 0.3(11) . . . . ?
P2 C15 C20 C19 175.3(6) . . . . ?
C18 C19 C20 C15 0.3(13) . . . . ?
C15 P2 C21 C26 -108.4(7) . . . . ?
C14 P2 C21 C26 137.0(7) . . . . ?
Ni1 P2 C21 C26 18.6(8) . . . . ?
C15 P2 C21 C22 75.6(8) . . . . ?
C14 P2 C21 C22 -39.0(8) . . . . ?
Ni1 P2 C21 C22 -157.4(7) . . . . ?
C26 C21 C22 C23 0.6(15) . . . . ?
P2 C21 C22 C23 176.8(9) . . . . ?
C21 C22 C23 C24 1.5(19) . . . . ?
C22 C23 C24 C25 -3.2(19) . . . . ?
C23 C24 C25 C26 2.8(18) . . . . ?
C22 C21 C26 C25 -0.9(15) . . . . ?
P2 C21 C26 C25 -177.1(9) . . . . ?
C24 C25 C26 C21 -0.8(18) . . . . ?
C35 N1 C27 S2 -2.1(8) . . . . ?
C28 N1 C27 S2 -178.4(4) . . . . ?
C35 N1 C27 S1 178.6(4) . . . . ?
C28 N1 C27 S1 2.3(8) . . . . ?
Ni1 S2 C27 N1 -179.0(5) . . . . ?
Ni1 S2 C27 S1 0.4(3) . . . . ?
Ni1 S1 C27 N1 179.0(5) . . . . ?
Ni1 S1 C27 S2 -0.4(3) . . . . ?
C27 N1 C28 C29 102.3(7) . . . . ?
C35 N1 C28 C29 -74.2(7) . . . . ?
N1 C28 C29 C30 -41.0(11) . . . . ?
N1 C28 C29 C34 139.1(8) . . . . ?
C34 C29 C30 C31 1.9(16) . . . . ?
C28 C29 C30 C31 -178.0(10) . . . . ?
C29 C30 C31 C32 0.0(19) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C31 C32 C33 C34 5(2) . . . . ?
C30 C29 C34 C33 -0.6(14) . . . . ?
C28 C29 C34 C33 179.3(9) . . . . ?
C32 C33 C34 C29 -2.4(18) . . . . ?
C27 N1 C35 C36 106.5(7) . . . . ?
C28 N1 C35 C36 -77.1(7) . . . . ?
N1 C35 C36 C40 -59.1(11) . . . . ?
N1 C35 C36 C37 124.2(8) . . . . ?
C40 C36 C37 C38 0.3(13) . . . . ?
C35 C36 C37 C38 177.1(7) . . . . ?
C36 C37 C38 C39 2.3(15) . . . . ?
C37 C38 C39 N2 -1.3(19) . . . . ?
C40 N2 C39 C38 -2.3(19) . . . . ?
C37 C36 C40 N2 -4.3(17) . . . . ?
C35 C36 C40 N2 178.9(11) . . . . ?
C39 N2 C40 C36 5(2) . . . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_SK_293
_database_code_depnum_ccdc_archive 'CCDC 2327575'
loop_
_audit_author_name
_audit_author_address
'Dr Prem Lama'
;CSIR  Indian Institute of Petroleum, Dehradun 
India
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H42 F6 Fe N Ni P3 S2'
_chemical_formula_weight         1030.42

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
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'

_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                   11.0237(11)
_cell_length_b                   14.7281(15)
_cell_length_c                   14.8606(16)
_cell_angle_alpha                69.673(3)
_cell_angle_beta                 87.511(3)
_cell_angle_gamma                89.058(3)
_cell_volume                     2260.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   0.6395
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.997
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28085
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7962
_reflns_number_gt                6700
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+1.3090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7962
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Ni1 Ni 0.41340(3) 0.26462(2) 0.29423(2) 0.01290(9) Uani 1 1 d . . . . .
Fe1 Fe 0.13225(3) 0.36021(3) 0.43535(3) 0.01479(10) Uani 1 1 d . . . . .
S1 S 0.43400(6) 0.19348(5) 0.18576(5) 0.01889(16) Uani 1 1 d . . . . .
S2 S 0.59186(6) 0.32254(5) 0.22354(5) 0.01878(16) Uani 1 1 d . . . . .
P1 P 0.23735(6) 0.19346(5) 0.34732(5) 0.01338(15) Uani 1 1 d . . . . .
P2 P 0.43340(6) 0.34568(5) 0.39301(5) 0.01266(15) Uani 1 1 d . . . . .
P3 P 0.91464(6) 0.28062(5) 0.81024(5) 0.01817(16) Uani 1 1 d . . . . .
F1 F 0.78136(14) 0.23354(13) 0.82380(11) 0.0285(4) Uani 1 1 d . . . . .
F2 F 1.04736(15) 0.32663(13) 0.79737(12) 0.0308(4) Uani 1 1 d . . . . .
F3 F 0.94516(15) 0.20847(13) 0.91567(11) 0.0332(4) Uani 1 1 d . . . . .
F4 F 0.86369(17) 0.35901(13) 0.85467(13) 0.0392(5) Uani 1 1 d . . . . .
F5 F 0.88345(15) 0.35218(11) 0.70523(11) 0.0263(4) Uani 1 1 d . . . . .
F6 F 0.96363(14) 0.20238(11) 0.76507(11) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.6531(2) 0.23924(16) 0.09239(16) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.5688(3) 0.0013(2) 0.1353(2) 0.0333(8) Uani 1 1 d . . . . .
H1 H 0.485816 0.019998 0.130931 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6005(3) -0.0943(2) 0.1858(2) 0.0410(9) Uani 1 1 d . . . . .
H2 H 0.538794 -0.140541 0.215643 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7212(3) -0.1224(2) 0.1928(2) 0.0364(8) Uani 1 1 d . . . . .
H3 H 0.742450 -0.187540 0.228019 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8100(3) -0.0556(2) 0.1485(2) 0.0363(8) Uani 1 1 d . . . . .
H4 H 0.892914 -0.074723 0.152524 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7795(3) 0.0394(2) 0.0981(2) 0.0315(7) Uani 1 1 d . . . . .
H5 H 0.841793 0.084803 0.067611 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6588(3) 0.0694(2) 0.0912(2) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.6269(3) 0.1739(2) 0.0380(2) 0.0227(6) Uani 1 1 d . . . . .
H7A H 0.673244 0.196477 -0.024282 0.027 Uiso 1 1 calc R U . . .
H7B H 0.539415 0.178263 0.024431 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7745(3) 0.2870(2) 0.0795(2) 0.0270(7) Uani 1 1 d . . . . .
H8A H 0.823570 0.269532 0.030487 0.032 Uiso 1 1 calc R U . . .
H8B H 0.816742 0.261304 0.140692 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7686(3) 0.3963(2) 0.0491(2) 0.0232(7) Uani 1 1 d . . . . .
C10 C 0.8527(3) 0.4444(2) 0.0824(2) 0.0347(8) Uani 1 1 d . . . . .
H10 H 0.912541 0.408574 0.124652 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8504(3) 0.5450(3) 0.0545(3) 0.0434(9) Uani 1 1 d . . . . .
H11 H 0.908993 0.577646 0.077150 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7621(3) 0.5976(3) -0.0066(3) 0.0407(9) Uani 1 1 d . . . . .
H12 H 0.759493 0.666152 -0.025030 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6779(3) 0.5498(2) -0.0404(2) 0.0347(8) Uani 1 1 d . . . . .
H13 H 0.617424 0.585301 -0.082154 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6825(3) 0.4497(2) -0.0127(2) 0.0272(7) Uani 1 1 d . . . . .
H14 H 0.625366 0.417145 -0.036749 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5732(2) 0.25004(18) 0.15617(19) 0.0169(6) Uani 1 1 d . . . . .
C16 C 0.1782(2) 0.13630(19) 0.26739(19) 0.0161(6) Uani 1 1 d . . . . .
C17 C 0.1078(3) 0.1903(2) 0.1919(2) 0.0226(6) Uani 1 1 d . . . . .
H17 H 0.078885 0.252242 0.189170 0.027 Uiso 1 1 calc R U . . .
C18 C 0.0792(3) 0.1544(2) 0.1203(2) 0.0306(7) Uani 1 1 d . . . . .
H18 H 0.032407 0.192307 0.068197 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1194(3) 0.0631(2) 0.1253(2) 0.0318(8) Uani 1 1 d . . . . .
H19 H 0.099434 0.038309 0.076715 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1880(3) 0.0082(2) 0.2004(2) 0.0288(7) Uani 1 1 d . . . . .
H20 H 0.214785 -0.054464 0.203676 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2179(3) 0.0443(2) 0.2712(2) 0.0213(6) Uani 1 1 d . . . . .
H21 H 0.265711 0.006282 0.322637 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2466(2) 0.09749(18) 0.46399(18) 0.0150(6) Uani 1 1 d . . . . .
C23 C 0.1441(3) 0.04687(19) 0.5140(2) 0.0209(6) Uani 1 1 d . . . . .
H23 H 0.067800 0.058525 0.484681 0.025 Uiso 1 1 calc R U . . .
C24 C 0.1525(3) -0.0201(2) 0.6060(2) 0.0266(7) Uani 1 1 d . . . . .
H24 H 0.082075 -0.053118 0.639890 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2644(3) -0.0387(2) 0.6483(2) 0.0268(7) Uani 1 1 d . . . . .
H25 H 0.270096 -0.084023 0.711673 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3671(3) 0.0082(2) 0.5991(2) 0.0238(7) Uani 1 1 d . . . . .
H26 H 0.443665 -0.006082 0.627786 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3586(2) 0.07625(19) 0.5074(2) 0.0195(6) Uani 1 1 d . . . . .
H27 H 0.429586 0.108701 0.473853 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1185(2) 0.27602(19) 0.35546(19) 0.0158(6) Uani 1 1 d . . . . .
C29 C 0.1180(2) 0.37573(19) 0.29497(19) 0.0169(6) Uani 1 1 d . . . . .
H29 H 0.175648 0.405867 0.244334 0.020 Uiso 1 1 calc R U . . .
C30 C 0.0168(2) 0.4222(2) 0.3233(2) 0.0199(6) Uani 1 1 d . . . . .
H30 H -0.004690 0.488531 0.295214 0.024 Uiso 1 1 calc R U . . .
C31 C -0.0460(2) 0.3518(2) 0.4008(2) 0.0218(6) Uani 1 1 d . . . . .
H31 H -0.117275 0.363235 0.433592 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0143(2) 0.2616(2) 0.4215(2) 0.0197(6) Uani 1 1 d . . . . .
H32 H -0.009391 0.202387 0.469976 0.024 Uiso 1 1 calc R U . . .
C33 C 0.3090(2) 0.36875(19) 0.46471(19) 0.0148(6) Uani 1 1 d . . . . .
C34 C 0.2471(2) 0.2952(2) 0.54330(19) 0.0186(6) Uani 1 1 d . . . . .
H34 H 0.267539 0.228385 0.567172 0.022 Uiso 1 1 calc R U . . .
C35 C 0.1507(2) 0.3396(2) 0.5788(2) 0.0229(6) Uani 1 1 d . . . . .
H35 H 0.095016 0.307675 0.630358 0.028 Uiso 1 1 calc R U . . .
C36 C 0.1516(2) 0.4392(2) 0.5245(2) 0.0221(6) Uani 1 1 d . . . . .
H36 H 0.096283 0.485719 0.533494 0.027 Uiso 1 1 calc R U . . .
C37 C 0.2479(2) 0.4591(2) 0.4542(2) 0.0186(6) Uani 1 1 d . . . . .
H37 H 0.268553 0.520712 0.408384 0.022 Uiso 1 1 calc R U . . .
C38 C 0.4941(2) 0.46527(18) 0.32376(19) 0.0149(6) Uani 1 1 d . . . . .
C39 C 0.4231(3) 0.53096(19) 0.2551(2) 0.0198(6) Uani 1 1 d . . . . .
H39 H 0.341263 0.515431 0.249028 0.024 Uiso 1 1 calc R U . . .
C40 C 0.4712(3) 0.6186(2) 0.1957(2) 0.0249(7) Uani 1 1 d . . . . .
H40 H 0.421615 0.663701 0.150423 0.030 Uiso 1 1 calc R U . . .
C41 C 0.5915(3) 0.6407(2) 0.2020(2) 0.0253(7) Uani 1 1 d . . . . .
H41 H 0.624923 0.700063 0.159959 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6627(3) 0.5761(2) 0.2695(2) 0.0240(7) Uani 1 1 d . . . . .
H42 H 0.745060 0.591609 0.273942 0.029 Uiso 1 1 calc R U . . .
C43 C 0.6154(2) 0.4891(2) 0.3308(2) 0.0190(6) Uani 1 1 d . . . . .
H43 H 0.664764 0.445564 0.377520 0.023 Uiso 1 1 calc R U . . .
C44 C 0.5470(2) 0.29006(18) 0.48124(18) 0.0145(6) Uani 1 1 d . . . . .
C45 C 0.6280(2) 0.22168(18) 0.46781(19) 0.0169(6) Uani 1 1 d . . . . .
H45 H 0.620699 0.200798 0.414575 0.020 Uiso 1 1 calc R U . . .
C46 C 0.7192(2) 0.18410(19) 0.5319(2) 0.0188(6) Uani 1 1 d . . . . .
H46 H 0.773752 0.137275 0.522515 0.023 Uiso 1 1 calc R U . . .
C47 C 0.7314(2) 0.21427(19) 0.6094(2) 0.0210(6) Uani 1 1 d . . . . .
H47 H 0.795586 0.189872 0.651934 0.025 Uiso 1 1 calc R U . . .
C48 C 0.6490(2) 0.2806(2) 0.6247(2) 0.0206(6) Uani 1 1 d . . . . .
H48 H 0.655693 0.300091 0.678913 0.025 Uiso 1 1 calc R U . . .
C49 C 0.5567(2) 0.31844(19) 0.56096(19) 0.0176(6) Uani 1 1 d . . . . .
H49 H 0.500532 0.363540 0.571751 0.021 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.2015(8) . ?
Ni1 S1 2.2094(7) . ?
Ni1 P2 2.2099(7) . ?
Ni1 S2 2.2258(8) . ?
Fe1 C28 2.003(3) . ?
Fe1 C33 2.030(3) . ?
Fe1 C29 2.031(3) . ?
Fe1 C32 2.033(3) . ?
Fe1 C34 2.040(3) . ?
Fe1 C37 2.049(3) . ?
Fe1 C36 2.063(3) . ?
Fe1 C35 2.065(3) . ?
Fe1 C31 2.069(3) . ?
Fe1 C30 2.078(3) . ?
S1 C15 1.724(3) . ?
S2 C15 1.718(3) . ?
P1 C28 1.801(3) . ?
P1 C22 1.823(3) . ?
P1 C16 1.823(3) . ?
P2 C33 1.800(3) . ?
P2 C44 1.822(3) . ?
P2 C38 1.825(3) . ?
P3 F2 1.5982(17) . ?
P3 F6 1.5985(16) . ?
P3 F5 1.5988(17) . ?
P3 F4 1.6001(18) . ?
P3 F3 1.6045(17) . ?
P3 F1 1.6097(17) . ?
N1 C15 1.314(3) . ?
N1 C7 1.494(3) . ?
N1 C8 1.496(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.393(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.509(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.383(4) . ?
C9 C14 1.383(4) . ?
C10 C11 1.393(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.388(4) . ?
C16 C21 1.401(4) . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.398(4) . ?
C22 C23 1.398(4) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.431(4) . ?
C28 C32 1.447(4) . ?
C29 C30 1.422(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.417(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.416(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.442(4) . ?
C33 C37 1.443(4) . ?
C34 C35 1.415(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.416(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.396(4) . ?
C38 C43 1.405(4) . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.395(4) . ?
C44 C49 1.395(4) . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(4) . ?
C48 H48 0.9500 . ?
C49 H49 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
P1 Ni1 S1 91.67(3) . . ?
P1 Ni1 P2 100.50(3) . . ?
S1 Ni1 P2 167.69(3) . . ?
P1 Ni1 S2 170.26(3) . . ?
S1 Ni1 S2 78.60(3) . . ?
P2 Ni1 S2 89.23(3) . . ?
C28 Fe1 C33 109.41(10) . . ?
C28 Fe1 C29 41.54(10) . . ?
C33 Fe1 C29 110.09(11) . . ?
C28 Fe1 C32 42.01(10) . . ?
C33 Fe1 C32 139.22(11) . . ?
C29 Fe1 C32 69.36(11) . . ?
C28 Fe1 C34 108.61(11) . . ?
C33 Fe1 C34 41.49(10) . . ?
C29 Fe1 C34 137.63(11) . . ?
C32 Fe1 C34 110.29(11) . . ?
C28 Fe1 C37 140.07(11) . . ?
C33 Fe1 C37 41.44(10) . . ?
C29 Fe1 C37 112.61(11) . . ?
C32 Fe1 C37 177.84(11) . . ?
C34 Fe1 C37 68.96(11) . . ?
C28 Fe1 C36 176.19(11) . . ?
C33 Fe1 C36 68.61(10) . . ?
C29 Fe1 C36 141.94(11) . . ?
C32 Fe1 C36 137.58(11) . . ?
C34 Fe1 C36 67.70(11) . . ?
C37 Fe1 C36 40.29(11) . . ?
C28 Fe1 C35 136.59(11) . . ?
C33 Fe1 C35 68.89(11) . . ?
C29 Fe1 C35 177.76(11) . . ?
C32 Fe1 C35 109.99(12) . . ?
C34 Fe1 C35 40.33(10) . . ?
C37 Fe1 C35 68.07(11) . . ?
C36 Fe1 C35 39.88(11) . . ?
C28 Fe1 C31 69.11(11) . . ?
C33 Fe1 C31 178.07(11) . . ?
C29 Fe1 C31 67.98(11) . . ?
C32 Fe1 C31 40.37(11) . . ?
C34 Fe1 C31 139.89(11) . . ?
C37 Fe1 C31 139.07(11) . . ?
C36 Fe1 C31 112.94(11) . . ?
C35 Fe1 C31 113.02(11) . . ?
C28 Fe1 C30 69.19(11) . . ?
C33 Fe1 C30 138.59(11) . . ?
C29 Fe1 C30 40.49(10) . . ?
C32 Fe1 C30 68.29(11) . . ?
C34 Fe1 C30 177.79(11) . . ?
C37 Fe1 C30 112.52(11) . . ?
C36 Fe1 C30 114.51(11) . . ?
C35 Fe1 C30 141.51(11) . . ?
C31 Fe1 C30 39.95(11) . . ?
C15 S1 Ni1 86.13(9) . . ?
C15 S2 Ni1 85.74(9) . . ?
C28 P1 C22 108.38(12) . . ?
C28 P1 C16 103.77(12) . . ?
C22 P1 C16 105.72(12) . . ?
C28 P1 Ni1 113.49(9) . . ?
C22 P1 Ni1 112.47(9) . . ?
C16 P1 Ni1 112.37(9) . . ?
C33 P2 C44 103.07(12) . . ?
C33 P2 C38 104.63(12) . . ?
C44 P2 C38 104.80(12) . . ?
C33 P2 Ni1 123.22(9) . . ?
C44 P2 Ni1 111.30(9) . . ?
C38 P2 Ni1 108.26(8) . . ?
F2 P3 F6 90.29(9) . . ?
F2 P3 F5 90.06(9) . . ?
F6 P3 F5 89.65(9) . . ?
F2 P3 F4 90.42(10) . . ?
F6 P3 F4 179.12(10) . . ?
F5 P3 F4 89.83(10) . . ?
F2 P3 F3 90.29(9) . . ?
F6 P3 F3 90.31(9) . . ?
F5 P3 F3 179.64(10) . . ?
F4 P3 F3 90.20(10) . . ?
F2 P3 F1 179.56(11) . . ?
F6 P3 F1 89.54(9) . . ?
F5 P3 F1 90.34(9) . . ?
F4 P3 F1 89.76(10) . . ?
F3 P3 F1 89.30(9) . . ?
C15 N1 C7 120.4(2) . . ?
C15 N1 C8 119.6(2) . . ?
C7 N1 C8 119.8(2) . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 120.5(3) . . ?
C1 C6 C7 121.0(3) . . ?
N1 C7 C6 113.2(2) . . ?
N1 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C9 114.1(2) . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C8 119.4(3) . . ?
C14 C9 C8 121.7(3) . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 121.3(3) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N1 C15 S2 125.2(2) . . ?
N1 C15 S1 125.4(2) . . ?
S2 C15 S1 109.40(14) . . ?
C17 C16 C21 118.8(2) . . ?
C17 C16 P1 119.4(2) . . ?
C21 C16 P1 121.0(2) . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C27 C22 C23 118.4(2) . . ?
C27 C22 P1 119.3(2) . . ?
C23 C22 P1 122.2(2) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C32 106.9(2) . . ?
C29 C28 P1 122.5(2) . . ?
C32 C28 P1 130.4(2) . . ?
C29 C28 Fe1 70.26(15) . . ?
C32 C28 Fe1 70.10(15) . . ?
P1 C28 Fe1 122.08(14) . . ?
C30 C29 C28 108.7(2) . . ?
C30 C29 Fe1 71.51(16) . . ?
C28 C29 Fe1 68.20(15) . . ?
C30 C29 H29 125.7 . . ?
C28 C29 H29 125.7 . . ?
Fe1 C29 H29 126.2 . . ?
C31 C30 C29 107.7(2) . . ?
C31 C30 Fe1 69.71(16) . . ?
C29 C30 Fe1 67.99(15) . . ?
C31 C30 H30 126.1 . . ?
C29 C30 H30 126.1 . . ?
Fe1 C30 H30 127.7 . . ?
C32 C31 C30 109.1(2) . . ?
C32 C31 Fe1 68.45(15) . . ?
C30 C31 Fe1 70.33(15) . . ?
C32 C31 H31 125.4 . . ?
C30 C31 H31 125.4 . . ?
Fe1 C31 H31 127.4 . . ?
C31 C32 C28 107.6(2) . . ?
C31 C32 Fe1 71.18(16) . . ?
C28 C32 Fe1 67.89(15) . . ?
C31 C32 H32 126.2 . . ?
C28 C32 H32 126.2 . . ?
Fe1 C32 H32 126.3 . . ?
C34 C33 C37 106.7(2) . . ?
C34 C33 P2 124.5(2) . . ?
C37 C33 P2 128.8(2) . . ?
C34 C33 Fe1 69.63(15) . . ?
C37 C33 Fe1 69.99(14) . . ?
P2 C33 Fe1 123.07(13) . . ?
C35 C34 C33 108.4(2) . . ?
C35 C34 Fe1 70.78(16) . . ?
C33 C34 Fe1 68.89(15) . . ?
C35 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
Fe1 C34 H34 126.1 . . ?
C36 C35 C34 108.1(2) . . ?
C36 C35 Fe1 69.97(16) . . ?
C34 C35 Fe1 68.89(16) . . ?
C36 C35 H35 125.9 . . ?
C34 C35 H35 125.9 . . ?
Fe1 C35 H35 126.8 . . ?
C35 C36 C37 109.3(2) . . ?
C35 C36 Fe1 70.15(16) . . ?
C37 C36 Fe1 69.35(15) . . ?
C35 C36 H36 125.4 . . ?
C37 C36 H36 125.4 . . ?
Fe1 C36 H36 126.7 . . ?
C36 C37 C33 107.5(2) . . ?
C36 C37 Fe1 70.36(16) . . ?
C33 C37 Fe1 68.57(14) . . ?
C36 C37 H37 126.2 . . ?
C33 C37 H37 126.2 . . ?
Fe1 C37 H37 126.4 . . ?
C39 C38 C43 118.9(2) . . ?
C39 C38 P2 119.5(2) . . ?
C43 C38 P2 121.3(2) . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C45 C44 C49 119.4(2) . . ?
C45 C44 P2 120.4(2) . . ?
C49 C44 P2 120.1(2) . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.6(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 119.9(2) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(5) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C2 C1 C6 C7 -178.6(3) . . . . ?
C15 N1 C7 C6 -85.1(3) . . . . ?
C8 N1 C7 C6 90.4(3) . . . . ?
C5 C6 C7 N1 -74.8(3) . . . . ?
C1 C6 C7 N1 104.5(3) . . . . ?
C15 N1 C8 C9 -60.3(3) . . . . ?
C7 N1 C8 C9 124.2(3) . . . . ?
N1 C8 C9 C10 145.2(3) . . . . ?
N1 C8 C9 C14 -36.0(4) . . . . ?
C14 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 C11 179.1(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C10 C9 C14 C13 -1.1(4) . . . . ?
C8 C9 C14 C13 -179.9(3) . . . . ?
C12 C13 C14 C9 0.9(5) . . . . ?
C7 N1 C15 S2 179.91(19) . . . . ?
C8 N1 C15 S2 4.4(4) . . . . ?
C7 N1 C15 S1 0.2(4) . . . . ?
C8 N1 C15 S1 -175.3(2) . . . . ?
Ni1 S2 C15 N1 -176.6(2) . . . . ?
Ni1 S2 C15 S1 3.16(12) . . . . ?
Ni1 S1 C15 N1 176.5(2) . . . . ?
Ni1 S1 C15 S2 -3.18(12) . . . . ?
C28 P1 C16 C17 35.3(2) . . . . ?
C22 P1 C16 C17 149.3(2) . . . . ?
Ni1 P1 C16 C17 -87.7(2) . . . . ?
C28 P1 C16 C21 -154.9(2) . . . . ?
C22 P1 C16 C21 -40.9(2) . . . . ?
Ni1 P1 C16 C21 82.1(2) . . . . ?
C21 C16 C17 C18 -1.3(4) . . . . ?
P1 C16 C17 C18 168.7(2) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C16 0.4(4) . . . . ?
C17 C16 C21 C20 0.4(4) . . . . ?
P1 C16 C21 C20 -169.4(2) . . . . ?
C28 P1 C22 C27 -127.6(2) . . . . ?
C16 P1 C22 C27 121.7(2) . . . . ?
Ni1 P1 C22 C27 -1.3(2) . . . . ?
C28 P1 C22 C23 49.5(2) . . . . ?
C16 P1 C22 C23 -61.2(2) . . . . ?
Ni1 P1 C22 C23 175.78(19) . . . . ?
C27 C22 C23 C24 2.4(4) . . . . ?
P1 C22 C23 C24 -174.6(2) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C23 C22 C27 C26 -1.6(4) . . . . ?
P1 C22 C27 C26 175.6(2) . . . . ?
C22 P1 C28 C29 153.6(2) . . . . ?
C16 P1 C28 C29 -94.4(2) . . . . ?
Ni1 P1 C28 C29 27.9(2) . . . . ?
C22 P1 C28 C32 -22.6(3) . . . . ?
C16 P1 C28 C32 89.4(3) . . . . ?
Ni1 P1 C28 C32 -148.3(2) . . . . ?
C22 P1 C28 Fe1 67.75(18) . . . . ?
C16 P1 C28 Fe1 179.80(15) . . . . ?
Ni1 P1 C28 Fe1 -57.94(17) . . . . ?
C32 C28 C29 C30 0.5(3) . . . . ?
P1 C28 C29 C30 -176.43(19) . . . . ?
Fe1 C28 C29 C30 -60.30(18) . . . . ?
C32 C28 C29 Fe1 60.84(18) . . . . ?
P1 C28 C29 Fe1 -116.13(19) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
Fe1 C29 C30 C31 -58.56(19) . . . . ?
C28 C29 C30 Fe1 58.26(18) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
Fe1 C30 C31 C32 -57.55(19) . . . . ?
C29 C30 C31 Fe1 57.50(18) . . . . ?
C30 C31 C32 C28 0.4(3) . . . . ?
Fe1 C31 C32 C28 -58.30(18) . . . . ?
C30 C31 C32 Fe1 58.69(19) . . . . ?
C29 C28 C32 C31 -0.6(3) . . . . ?
P1 C28 C32 C31 176.1(2) . . . . ?
Fe1 C28 C32 C31 60.38(19) . . . . ?
C29 C28 C32 Fe1 -60.94(17) . . . . ?
P1 C28 C32 Fe1 115.7(2) . . . . ?
C44 P2 C33 C34 -59.0(2) . . . . ?
C38 P2 C33 C34 -168.4(2) . . . . ?
Ni1 P2 C33 C34 67.7(2) . . . . ?
C44 P2 C33 C37 124.3(2) . . . . ?
C38 P2 C33 C37 14.9(3) . . . . ?
Ni1 P2 C33 C37 -109.0(2) . . . . ?
C44 P2 C33 Fe1 -145.74(15) . . . . ?
C38 P2 C33 Fe1 104.89(17) . . . . ?
Ni1 P2 C33 Fe1 -19.0(2) . . . . ?
C37 C33 C34 C35 0.5(3) . . . . ?
P2 C33 C34 C35 -176.82(19) . . . . ?
Fe1 C33 C34 C35 -60.01(19) . . . . ?
C37 C33 C34 Fe1 60.48(17) . . . . ?
P2 C33 C34 Fe1 -116.8(2) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
Fe1 C34 C35 C36 -59.17(19) . . . . ?
C33 C34 C35 Fe1 58.83(18) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
Fe1 C35 C36 C37 -58.43(19) . . . . ?
C34 C35 C36 Fe1 58.50(19) . . . . ?
C35 C36 C37 C33 0.2(3) . . . . ?
Fe1 C36 C37 C33 -58.69(18) . . . . ?
C35 C36 C37 Fe1 58.92(19) . . . . ?
C34 C33 C37 C36 -0.4(3) . . . . ?
P2 C33 C37 C36 176.7(2) . . . . ?
Fe1 C33 C37 C36 59.81(18) . . . . ?
C34 C33 C37 Fe1 -60.25(18) . . . . ?
P2 C33 C37 Fe1 116.9(2) . . . . ?
C33 P2 C38 C39 -66.0(2) . . . . ?
C44 P2 C38 C39 -174.1(2) . . . . ?
Ni1 P2 C38 C39 67.1(2) . . . . ?
C33 P2 C38 C43 120.9(2) . . . . ?
C44 P2 C38 C43 12.8(2) . . . . ?
Ni1 P2 C38 C43 -106.1(2) . . . . ?
C43 C38 C39 C40 -0.7(4) . . . . ?
P2 C38 C39 C40 -174.0(2) . . . . ?
C38 C39 C40 C41 1.9(4) . . . . ?
C39 C40 C41 C42 -1.7(4) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C41 C42 C43 C38 0.8(4) . . . . ?
C39 C38 C43 C42 -0.6(4) . . . . ?
P2 C38 C43 C42 172.6(2) . . . . ?
C33 P2 C44 C45 149.0(2) . . . . ?
C38 P2 C44 C45 -101.8(2) . . . . ?
Ni1 P2 C44 C45 15.0(2) . . . . ?
C33 P2 C44 C49 -33.6(2) . . . . ?
C38 P2 C44 C49 75.6(2) . . . . ?
Ni1 P2 C44 C49 -167.57(18) . . . . ?
C49 C44 C45 C46 -1.6(4) . . . . ?
P2 C44 C45 C46 175.9(2) . . . . ?
C44 C45 C46 C47 -0.4(4) . . . . ?
C45 C46 C47 C48 2.0(4) . . . . ?
C46 C47 C48 C49 -1.8(4) . . . . ?
C47 C48 C49 C44 -0.2(4) . . . . ?
C45 C44 C49 C48 1.8(4) . . . . ?
P2 C44 C49 C48 -175.6(2) . . . . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_SK297
_database_code_depnum_ccdc_archive 'CCDC 2327574'
loop_
_audit_author_name
_audit_author_address
'Dr Prem Lama'
;CSIR  Indian Institute of Petroleum, Dehradun 
India
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 F6 N Ni P3 S2'
_chemical_formula_weight         874.46

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'
F F 0.0171 0.0103 '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'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.1692(9)
_cell_length_b                   18.0945(8)
_cell_length_c                   15.4262(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.540(6)
_cell_angle_gamma                90
_cell_volume                     4137.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    13868
_cell_measurement_theta_max      26.6690
_cell_measurement_theta_min      2.6770

_exptl_crystal_description       ractangular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34651
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.610
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             6948
_reflns_number_gt                4101
_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 1.171.42.83a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6948
_refine_ls_number_parameters     497
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2898
_refine_ls_wR_factor_gt          0.2267
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.74901(3) 0.52728(3) 0.50548(3) 0.0514(3) Uani 1 1 d . . . . .
S1 S 0.71830(10) 0.43578(7) 0.40232(8) 0.0650(4) Uani 1 1 d . . . . .
S2 S 0.77847(9) 0.43114(7) 0.60179(8) 0.0646(4) Uani 1 1 d . . . . .
P1 P 0.72834(9) 0.61613(7) 0.40507(8) 0.0532(4) Uani 1 1 d . . . . .
P2 P 0.77195(8) 0.61213(7) 0.61152(8) 0.0530(4) Uani 1 1 d . . . . .
P3 P 0.74370(12) 0.57598(10) 1.00785(12) 0.0879(6) Uani 1 1 d . . . . .
F1 F 0.7093(4) 0.6397(2) 1.0551(4) 0.160(2) Uani 1 1 d . . . . .
F2 F 0.7695(5) 0.5124(3) 0.9572(5) 0.192(3) Uani 1 1 d . . . . .
F3 F 0.7664(4) 0.5282(3) 1.0988(5) 0.198(3) Uani 1 1 d . . . . .
F4 F 0.6496(4) 0.5398(4) 0.9858(6) 0.228(3) Uani 1 1 d . . . . .
F5A F 0.7056(11) 0.6191(5) 0.9160(5) 0.194(6) Uani 0.768(17) 1 d . . P A 1
F5B F 0.7928(16) 0.6337(9) 0.9649(18) 0.089(8) Uani 0.232(17) 1 d . U P A 2
F6 F 0.8360(5) 0.6064(6) 1.0446(7) 0.292(5) Uani 1 1 d . . . . .
N1 N 0.74923(19) 0.3075(3) 0.4978(2) 0.0611(12) Uani 1 1 d . . . . .
C1 C 0.8251(3) 0.6271(3) 0.3761(3) 0.0635(13) Uani 1 1 d . . . . .
C2 C 0.8472(5) 0.6937(4) 0.3474(6) 0.129(3) Uani 1 1 d . . . . .
H2 H 0.809979 0.734300 0.341073 0.155 Uiso 1 1 calc R U . . .
C3 C 0.9220(5) 0.7020(5) 0.3281(7) 0.139(4) Uani 1 1 d . . . . .
H3 H 0.933443 0.747540 0.307112 0.167 Uiso 1 1 calc R U . . .
C4 C 0.9793(5) 0.6457(4) 0.3388(5) 0.099(2) Uani 1 1 d . . . . .
H4 H 1.029138 0.651075 0.323661 0.119 Uiso 1 1 calc R U . . .
C5 C 0.9622(5) 0.5800(5) 0.3726(8) 0.151(4) Uani 1 1 d . . . . .
H5 H 1.002361 0.541022 0.382534 0.181 Uiso 1 1 calc R U . . .
C6 C 0.8863(5) 0.5702(4) 0.3925(7) 0.125(3) Uani 1 1 d . . . . .
H6 H 0.876790 0.525460 0.416785 0.150 Uiso 1 1 calc R U . . .
C7 C 0.6288(3) 0.6082(3) 0.2993(3) 0.0623(13) Uani 1 1 d . . . . .
C8 C 0.6284(4) 0.5965(3) 0.2103(4) 0.0821(17) Uani 1 1 d . . . . .
H8 H 0.682851 0.594188 0.203259 0.099 Uiso 1 1 calc R U . . .
C9 C 0.5471(6) 0.5881(4) 0.1305(5) 0.109(2) Uani 1 1 d . . . . .
H9 H 0.548015 0.581678 0.071090 0.131 Uiso 1 1 calc R U . . .
C10 C 0.4678(5) 0.5893(4) 0.1399(5) 0.108(2) Uani 1 1 d . . . . .
H10 H 0.413954 0.582736 0.087376 0.130 Uiso 1 1 calc R U . . .
C11 C 0.4672(5) 0.6006(4) 0.2292(6) 0.123(3) Uani 1 1 d . . . . .
H11 H 0.412639 0.602041 0.236198 0.147 Uiso 1 1 calc R U . . .
C12 C 0.5454(4) 0.6093(4) 0.3053(4) 0.0877(18) Uani 1 1 d . . . . .
H12 H 0.543380 0.616254 0.364220 0.105 Uiso 1 1 calc R U . . .
C13 C 0.7187(4) 0.7035(3) 0.4606(4) 0.0674(14) Uani 1 1 d . . . . .
H13A H 0.729995 0.745010 0.427094 0.081 Uiso 1 1 calc R U . . .
H13B H 0.658722 0.708655 0.459931 0.081 Uiso 1 1 calc R U . . .
C14 C 0.7902(3) 0.7005(2) 0.5633(4) 0.0656(14) Uani 1 1 d . . . . .
H14A H 0.782459 0.741556 0.599878 0.079 Uiso 1 1 calc R U . . .
H14B H 0.850575 0.702745 0.564421 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8687(3) 0.5985(3) 0.7212(3) 0.0628(13) Uani 1 1 d . . . . .
C16 C 0.9518(4) 0.5874(4) 0.7163(4) 0.097(2) Uani 1 1 d . . . . .
H16 H 0.956180 0.588636 0.658065 0.116 Uiso 1 1 calc R U . . .
C17 C 1.0271(4) 0.5747(5) 0.7970(6) 0.124(3) Uani 1 1 d . . . . .
H17 H 1.082223 0.566605 0.792795 0.149 Uiso 1 1 calc R U . . .
C18 C 1.0225(6) 0.5738(4) 0.8835(5) 0.117(3) Uani 1 1 d . . . . .
H18 H 1.074118 0.565196 0.937840 0.140 Uiso 1 1 calc R U . . .
C19 C 0.9433(5) 0.5853(5) 0.8897(4) 0.110(2) Uani 1 1 d . . . . .
H19 H 0.940528 0.586315 0.948771 0.132 Uiso 1 1 calc R U . . .
C20 C 0.8653(4) 0.5957(3) 0.8088(4) 0.0780(16) Uani 1 1 d . . . . .
H20 H 0.810179 0.600766 0.813920 0.094 Uiso 1 1 calc R U . . .
C21 C 0.6739(3) 0.6253(3) 0.6385(3) 0.0596(13) Uani 1 1 d . . . . .
C22 C 0.6477(4) 0.6934(4) 0.6592(6) 0.107(3) Uani 1 1 d . . . . .
H22 H 0.682234 0.734772 0.660363 0.128 Uiso 1 1 calc R U . . .
C23 C 0.5727(5) 0.7016(4) 0.6780(6) 0.113(3) Uani 1 1 d . . . . .
H23 H 0.557715 0.748170 0.692725 0.136 Uiso 1 1 calc R U . . .
C24 C 0.5202(5) 0.6437(4) 0.6757(5) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.470203 0.649359 0.690469 0.114 Uiso 1 1 calc R U . . .
C25 C 0.5416(5) 0.5772(4) 0.6514(8) 0.161(4) Uani 1 1 d . . . . .
H25 H 0.504711 0.536960 0.648189 0.194 Uiso 1 1 calc R U . . .
C26 C 0.6175(5) 0.5668(4) 0.6308(7) 0.140(4) Uani 1 1 d . . . . .
H26 H 0.629612 0.520634 0.612133 0.167 Uiso 1 1 calc R U . . .
C27 C 0.7489(2) 0.3795(3) 0.4998(2) 0.0547(14) Uani 1 1 d . . . . .
C28 C 0.7219(3) 0.2662(3) 0.4070(4) 0.0699(15) Uani 1 1 d . . . . .
H28A H 0.691979 0.300054 0.355046 0.084 Uiso 1 1 calc R U . . .
H28B H 0.678817 0.228326 0.404986 0.084 Uiso 1 1 calc R U . . .
C29 C 0.7996(4) 0.2306(3) 0.3931(4) 0.0655(14) Uani 1 1 d . . . . .
C30 C 0.8684(5) 0.2726(4) 0.3898(7) 0.130(3) Uani 1 1 d . . . . .
H30 H 0.869118 0.323460 0.398420 0.155 Uiso 1 1 calc R U . . .
C31 C 0.9377(7) 0.2377(7) 0.3732(8) 0.169(4) Uani 1 1 d . . . . .
H31 H 0.983796 0.266227 0.369015 0.203 Uiso 1 1 calc R U . . .
C32 C 0.9397(7) 0.1631(7) 0.3631(6) 0.133(4) Uani 1 1 d . . . . .
H32 H 0.987695 0.140760 0.354505 0.160 Uiso 1 1 calc R U . . .
C33 C 0.8719(6) 0.1226(5) 0.3656(5) 0.118(3) Uani 1 1 d . . . . .
H33 H 0.871499 0.071747 0.356623 0.141 Uiso 1 1 calc R U . . .
C34 C 0.8017(4) 0.1558(4) 0.3815(4) 0.0861(18) Uani 1 1 d . . . . .
H34 H 0.755385 0.126686 0.384299 0.103 Uiso 1 1 calc R U . . .
C35 C 0.7777(4) 0.2621(3) 0.5855(4) 0.0732(16) Uani 1 1 d . . . . .
H35A H 0.807101 0.293872 0.639876 0.088 Uiso 1 1 calc R U . . .
H35B H 0.821424 0.225664 0.584759 0.088 Uiso 1 1 calc R U . . .
C36 C 0.7005(4) 0.2234(3) 0.5960(4) 0.0646(14) Uani 1 1 d . . . . .
C37 C 0.7046(4) 0.1492(3) 0.6143(4) 0.0829(17) Uani 1 1 d . . . . .
H37 H 0.754609 0.122574 0.616702 0.099 Uiso 1 1 calc R U . . .
C38 C 0.6359(6) 0.1126(4) 0.6294(5) 0.111(2) Uani 1 1 d . . . . .
H38 H 0.641709 0.062591 0.644366 0.133 Uiso 1 1 calc R U . . .
C39 C 0.5618(6) 0.1489(5) 0.6226(5) 0.111(3) Uani 1 1 d . . . . .
H39 H 0.514747 0.124204 0.630446 0.133 Uiso 1 1 calc R U . . .
C40 C 0.5563(6) 0.2211(6) 0.6045(8) 0.157(4) Uani 1 1 d . . . . .
H40 H 0.505172 0.246607 0.601226 0.189 Uiso 1 1 calc R U . . .
C41 C 0.6254(5) 0.2606(4) 0.5899(7) 0.134(3) Uani 1 1 d . . . . .
H41 H 0.619416 0.310897 0.576442 0.161 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1638(13) . ?
Ni1 P2 2.1647(13) . ?
Ni1 S1 2.2110(13) . ?
Ni1 S2 2.2126(13) . ?
S1 C27 1.718(5) . ?
S2 C27 1.725(4) . ?
P1 C7 1.782(5) . ?
P1 C1 1.801(5) . ?
P1 C13 1.834(5) . ?
P2 C15 1.805(5) . ?
P2 C21 1.809(5) . ?
P2 C14 1.837(5) . ?
P3 F6 1.475(6) . ?
P3 F5A 1.517(7) . ?
P3 F2 1.539(5) . ?
P3 F3 1.562(6) . ?
P3 F4 1.564(6) . ?
P3 F1 1.579(5) . ?
P3 F5B 1.606(18) . ?
N1 C27 1.303(8) . ?
N1 C28 1.490(6) . ?
N1 C35 1.490(6) . ?
C1 C2 1.380(8) . ?
C1 C6 1.380(8) . ?
C2 C3 1.363(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.343(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.387(7) . ?
C7 C12 1.389(7) . ?
C8 C9 1.405(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.346(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.348(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.546(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.375(7) . ?
C15 C16 1.390(7) . ?
C16 C17 1.369(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.337(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.370(8) . ?
C21 C22 1.381(7) . ?
C22 C23 1.363(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.339(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.346(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.501(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.365(8) . ?
C29 C34 1.367(8) . ?
C30 C31 1.395(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.360(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.333(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.496(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C41 1.359(8) . ?
C36 C37 1.367(7) . ?
C37 C38 1.390(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.333(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.332(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.418(11) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?

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
P1 Ni1 P2 86.84(6) . . ?
P1 Ni1 S1 96.61(5) . . ?
P2 Ni1 S1 175.13(5) . . ?
P1 Ni1 S2 174.36(5) . . ?
P2 Ni1 S2 97.13(5) . . ?
S1 Ni1 S2 79.68(6) . . ?
C27 S1 Ni1 84.87(18) . . ?
C27 S2 Ni1 84.65(18) . . ?
C7 P1 C1 109.7(2) . . ?
C7 P1 C13 106.4(2) . . ?
C1 P1 C13 105.4(2) . . ?
C7 P1 Ni1 114.88(17) . . ?
C1 P1 Ni1 111.00(18) . . ?
C13 P1 Ni1 108.88(17) . . ?
C15 P2 C21 108.2(2) . . ?
C15 P2 C14 106.2(2) . . ?
C21 P2 C14 106.0(2) . . ?
C15 P2 Ni1 115.77(17) . . ?
C21 P2 Ni1 111.46(17) . . ?
C14 P2 Ni1 108.58(16) . . ?
F6 P3 F5A 98.0(8) . . ?
F6 P3 F2 92.0(4) . . ?
F5A P3 F2 90.1(4) . . ?
F6 P3 F3 91.3(5) . . ?
F5A P3 F3 170.5(7) . . ?
F2 P3 F3 91.6(4) . . ?
F6 P3 F4 170.7(5) . . ?
F5A P3 F4 90.8(7) . . ?
F2 P3 F4 90.8(3) . . ?
F3 P3 F4 79.8(4) . . ?
F6 P3 F1 92.3(5) . . ?
F5A P3 F1 88.2(4) . . ?
F2 P3 F1 175.6(4) . . ?
F3 P3 F1 89.4(3) . . ?
F4 P3 F1 85.1(3) . . ?
F6 P3 F5B 47.5(10) . . ?
F2 P3 F5B 89.9(6) . . ?
F3 P3 F5B 138.9(10) . . ?
F4 P3 F5B 141.3(10) . . ?
F1 P3 F5B 92.2(6) . . ?
C27 N1 C28 121.4(4) . . ?
C27 N1 C35 122.1(4) . . ?
C28 N1 C35 116.5(5) . . ?
C2 C1 C6 116.9(5) . . ?
C2 C1 P1 122.6(4) . . ?
C6 C1 P1 120.1(5) . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.1(6) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 121.7(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 119.7(7) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 116.6(5) . . ?
C8 C7 P1 124.3(4) . . ?
C12 C7 P1 118.9(4) . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.2(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.4(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 122.6(6) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
C14 C13 P1 106.3(3) . . ?
C14 C13 H13A 110.5 . . ?
P1 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
P1 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 P2 105.6(3) . . ?
C13 C14 H14A 110.6 . . ?
P2 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
P2 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C20 C15 C16 117.8(5) . . ?
C20 C15 P2 124.5(4) . . ?
C16 C15 P2 117.6(4) . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.6(7) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.7(6) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C26 C21 C22 117.0(5) . . ?
C26 C21 P2 119.5(4) . . ?
C22 C21 P2 123.2(4) . . ?
C23 C22 C21 121.8(6) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.5(6) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C26 122.0(7) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 119.4(7) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N1 C27 S1 125.0(3) . . ?
N1 C27 S2 124.2(3) . . ?
S1 C27 S2 110.8(3) . . ?
N1 C28 C29 113.5(4) . . ?
N1 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N1 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C34 118.9(6) . . ?
C30 C29 C28 120.5(6) . . ?
C34 C29 C28 120.6(6) . . ?
C29 C30 C31 118.8(8) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 121.8(10) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C33 C32 C31 119.0(10) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 120.5(9) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 121.0(7) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N1 C35 C36 112.8(4) . . ?
N1 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
N1 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C41 C36 C37 117.9(6) . . ?
C41 C36 C35 121.4(6) . . ?
C37 C36 C35 120.6(5) . . ?
C36 C37 C38 121.8(7) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C39 C38 C37 120.4(8) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 118.8(8) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 122.5(8) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C36 C41 C40 118.6(8) . . ?
C36 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?

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
C7 P1 C1 C2 79.1(6) . . . . ?
C13 P1 C1 C2 -35.1(6) . . . . ?
Ni1 P1 C1 C2 -152.8(5) . . . . ?
C7 P1 C1 C6 -108.5(6) . . . . ?
C13 P1 C1 C6 137.3(6) . . . . ?
Ni1 P1 C1 C6 19.6(6) . . . . ?
C6 C1 C2 C3 5.5(12) . . . . ?
P1 C1 C2 C3 178.2(7) . . . . ?
C1 C2 C3 C4 -1.9(15) . . . . ?
C2 C3 C4 C5 -2.0(15) . . . . ?
C3 C4 C5 C6 2.3(15) . . . . ?
C2 C1 C6 C5 -5.2(12) . . . . ?
P1 C1 C6 C5 -178.0(7) . . . . ?
C4 C5 C6 C1 1.5(15) . . . . ?
C1 P1 C7 C8 12.6(6) . . . . ?
C13 P1 C7 C8 126.2(5) . . . . ?
Ni1 P1 C7 C8 -113.3(5) . . . . ?
C1 P1 C7 C12 -171.5(4) . . . . ?
C13 P1 C7 C12 -57.9(5) . . . . ?
Ni1 P1 C7 C12 62.6(5) . . . . ?
C12 C7 C8 C9 1.6(9) . . . . ?
P1 C7 C8 C9 177.6(5) . . . . ?
C7 C8 C9 C10 -1.8(11) . . . . ?
C8 C9 C10 C11 1.3(11) . . . . ?
C9 C10 C11 C12 -0.7(12) . . . . ?
C10 C11 C12 C7 0.6(12) . . . . ?
C8 C7 C12 C11 -1.0(9) . . . . ?
P1 C7 C12 C11 -177.2(6) . . . . ?
C7 P1 C13 C14 165.0(4) . . . . ?
C1 P1 C13 C14 -78.5(4) . . . . ?
Ni1 P1 C13 C14 40.7(4) . . . . ?
P1 C13 C14 P2 -51.1(4) . . . . ?
C15 P2 C14 C13 168.0(3) . . . . ?
C21 P2 C14 C13 -77.0(4) . . . . ?
Ni1 P2 C14 C13 42.9(4) . . . . ?
C21 P2 C15 C20 2.6(5) . . . . ?
C14 P2 C15 C20 116.1(5) . . . . ?
Ni1 P2 C15 C20 -123.3(4) . . . . ?
C21 P2 C15 C16 -179.9(4) . . . . ?
C14 P2 C15 C16 -66.4(5) . . . . ?
Ni1 P2 C15 C16 54.2(5) . . . . ?
C20 C15 C16 C17 -0.5(9) . . . . ?
P2 C15 C16 C17 -178.1(6) . . . . ?
C15 C16 C17 C18 -1.0(12) . . . . ?
C16 C17 C18 C19 0.1(13) . . . . ?
C17 C18 C19 C20 2.2(13) . . . . ?
C16 C15 C20 C19 2.8(9) . . . . ?
P2 C15 C20 C19 -179.8(5) . . . . ?
C18 C19 C20 C15 -3.7(11) . . . . ?
C15 P2 C21 C26 -98.3(6) . . . . ?
C14 P2 C21 C26 148.1(6) . . . . ?
Ni1 P2 C21 C26 30.1(6) . . . . ?
C15 P2 C21 C22 87.4(5) . . . . ?
C14 P2 C21 C22 -26.2(6) . . . . ?
Ni1 P2 C21 C22 -144.2(5) . . . . ?
C26 C21 C22 C23 4.6(11) . . . . ?
P2 C21 C22 C23 179.1(6) . . . . ?
C21 C22 C23 C24 -1.1(13) . . . . ?
C22 C23 C24 C25 -2.0(14) . . . . ?
C23 C24 C25 C26 1.4(16) . . . . ?
C22 C21 C26 C25 -5.1(13) . . . . ?
P2 C21 C26 C25 -179.7(8) . . . . ?
C24 C25 C26 C21 2.2(16) . . . . ?
C28 N1 C27 S1 -0.1(5) . . . . ?
C35 N1 C27 S1 179.2(3) . . . . ?
C28 N1 C27 S2 179.4(3) . . . . ?
C35 N1 C27 S2 -1.3(5) . . . . ?
Ni1 S1 C27 N1 -179.8(3) . . . . ?
Ni1 S1 C27 S2 0.69(16) . . . . ?
Ni1 S2 C27 N1 179.8(3) . . . . ?
Ni1 S2 C27 S1 -0.69(16) . . . . ?
C27 N1 C28 C29 107.6(5) . . . . ?
C35 N1 C28 C29 -71.7(5) . . . . ?
N1 C28 C29 C30 -60.8(8) . . . . ?
N1 C28 C29 C34 120.6(6) . . . . ?
C34 C29 C30 C31 1.0(12) . . . . ?
C28 C29 C30 C31 -177.6(8) . . . . ?
C29 C30 C31 C32 -1.9(16) . . . . ?
C30 C31 C32 C33 2.5(16) . . . . ?
C31 C32 C33 C34 -2.1(14) . . . . ?
C30 C29 C34 C33 -0.7(10) . . . . ?
C28 C29 C34 C33 177.9(5) . . . . ?
C32 C33 C34 C29 1.3(11) . . . . ?
C27 N1 C35 C36 108.5(5) . . . . ?
C28 N1 C35 C36 -72.1(5) . . . . ?
N1 C35 C36 C41 -52.2(8) . . . . ?
N1 C35 C36 C37 129.3(6) . . . . ?
C41 C36 C37 C38 -2.0(10) . . . . ?
C35 C36 C37 C38 176.5(6) . . . . ?
C36 C37 C38 C39 2.7(11) . . . . ?
C37 C38 C39 C40 -2.3(13) . . . . ?
C38 C39 C40 C41 1.5(16) . . . . ?
C37 C36 C41 C40 1.1(13) . . . . ?
C35 C36 C41 C40 -177.4(8) . . . . ?
C39 C40 C41 C36 -0.9(16) . . . . ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.115



# start Validation Reply Form
_vrf_PLAT029_SK297               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Why?  
RESPONSE: This is due to the incomplete coverage of diffraction pattern
and missing reflection at higher theta values for room temperature data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2327573'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;CSIR Indian Institute of Petroleum Nanocatalysis Area, LSP Division, Dehradun
India
;
_audit_update_record             
;
2024-08-22 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H41 F6 Fe N2 Ni P3 S2'
_chemical_formula_weight         1031.42

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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'

_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                   13.8633(4)
_cell_length_b                   14.1680(4)
_cell_length_c                   14.6572(4)
_cell_angle_alpha                81.3010(10)
_cell_angle_beta                 61.9520(10)
_cell_angle_gamma                63.9890(10)
_cell_volume                     2277.94(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.31

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   0.6673
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.990
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28352
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8015
_reflns_number_gt                7113
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0554P)²+6.4060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8015
_refine_ls_number_parameters     566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Ni1 Ni 0.60116(3) 0.23019(3) 0.35877(3) 0.01279(12) Uani 1 1 d . . . . .
Fe1 Fe 0.94876(4) 0.11784(4) 0.33251(4) 0.01812(13) Uani 1 1 d . . . . .
S1 S 0.51587(7) 0.29925(7) 0.25296(6) 0.01778(19) Uani 1 1 d . . . . .
S2 S 0.41516(7) 0.33296(6) 0.46831(6) 0.01713(18) Uani 1 1 d . . . . .
P1 P 0.77085(7) 0.12831(6) 0.22878(6) 0.01335(18) Uani 1 1 d . . . . .
P2 P 0.65342(7) 0.19493(6) 0.48519(6) 0.01377(18) Uani 1 1 d . . . . .
P3 P 0.2206(2) 0.31638(15) 0.12732(12) 0.0738(6) Uani 1 1 d . . . . .
N1 N 0.2877(2) 0.4449(2) 0.3665(2) 0.0192(6) Uani 1 1 d . . . . .
N2 N 0.0588(3) 0.2980(3) 0.5774(3) 0.0414(9) Uani 1 1 d . . . . .
C1 C 0.9474(3) -0.0133(3) 0.2942(3) 0.0216(7) Uani 1 1 d . . . . .
H1 H 0.898939 -0.047762 0.339780 0.026 Uiso 1 1 calc R U . . .
C2 C 1.0658(3) -0.0359(3) 0.2757(3) 0.0301(9) Uani 1 1 d . . . . .
H2 H 1.110388 -0.088661 0.306587 0.036 Uiso 1 1 calc R U . . .
C3 C 1.1062(3) 0.0331(3) 0.2035(3) 0.0293(9) Uani 1 1 d . . . . .
H3 H 1.182208 0.035031 0.178176 0.035 Uiso 1 1 calc R U . . .
C4 C 1.0137(3) 0.0991(3) 0.1754(3) 0.0231(8) Uani 1 1 d . . . . .
H4 H 1.017263 0.152408 0.127722 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9140(3) 0.0711(3) 0.2316(3) 0.0163(7) Uani 1 1 d . . . . .
C6 C 0.8369(3) 0.2710(3) 0.3841(3) 0.0224(8) Uani 1 1 d . . . . .
H6 H 0.796775 0.323061 0.349502 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9519(3) 0.2484(3) 0.3746(3) 0.0312(9) Uani 1 1 d . . . . .
H7 H 1.002094 0.282565 0.332400 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9785(3) 0.1662(3) 0.4390(3) 0.0313(9) Uani 1 1 d . . . . .
H8 H 1.049666 0.136131 0.447615 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8816(3) 0.1364(3) 0.4884(3) 0.0250(8) Uani 1 1 d . . . . .
H9 H 0.876662 0.082738 0.535588 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7918(3) 0.2012(3) 0.4551(3) 0.0182(7) Uani 1 1 d . . . . .
C11 C 0.7946(3) 0.2022(3) 0.1124(2) 0.0160(7) Uani 1 1 d . . . . .
C12 C 0.8070(3) 0.2944(3) 0.1128(3) 0.0253(8) Uani 1 1 d . . . . .
H12 H 0.811173 0.313630 0.169742 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8133(4) 0.3585(3) 0.0303(3) 0.0309(9) Uani 1 1 d . . . . .
H13 H 0.822653 0.420951 0.030592 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8060(3) 0.3312(3) -0.0521(3) 0.0278(8) Uani 1 1 d . . . . .
H14 H 0.809455 0.375235 -0.108209 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7936(3) 0.2399(3) -0.0527(3) 0.0270(8) Uani 1 1 d . . . . .
H15 H 0.788748 0.221218 -0.109485 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7883(3) 0.1750(3) 0.0290(3) 0.0211(7) Uani 1 1 d . . . . .
H16 H 0.780251 0.112056 0.027756 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7629(3) 0.0151(3) 0.1938(2) 0.0170(7) Uani 1 1 d . . . . .
C18 C 0.8686(3) -0.0716(3) 0.1347(3) 0.0210(7) Uani 1 1 d . . . . .
H18 H 0.944754 -0.075080 0.119310 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8621(4) -0.1526(3) 0.0984(3) 0.0264(8) Uani 1 1 d . . . . .
H19 H 0.933949 -0.211919 0.059143 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7525(4) -0.1475(3) 0.1191(3) 0.0298(9) Uani 1 1 d . . . . .
H20 H 0.748883 -0.201905 0.091825 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6476(4) -0.0636(3) 0.1793(3) 0.0314(9) Uani 1 1 d . . . . .
H21 H 0.571892 -0.061381 0.194836 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6521(3) 0.0179(3) 0.2175(3) 0.0245(8) Uani 1 1 d . . . . .
H22 H 0.579650 0.075160 0.259593 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6631(3) 0.0689(3) 0.5396(3) 0.0189(7) Uani 1 1 d . . . . .
C24 C 0.6779(3) 0.0438(3) 0.6291(3) 0.0271(8) Uani 1 1 d . . . . .
H24 H 0.684562 0.092132 0.661729 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6830(3) -0.0522(3) 0.6707(3) 0.0364(10) Uani 1 1 d . . . . .
H25 H 0.694251 -0.069898 0.731227 0.044 Uiso 1 1 calc R U . . .
C26 C 0.6717(3) -0.1214(3) 0.6243(4) 0.0418(12) Uani 1 1 d . . . . .
H26 H 0.675194 -0.186821 0.653207 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6552(4) -0.0972(3) 0.5361(4) 0.0389(11) Uani 1 1 d . . . . .
H27 H 0.647030 -0.145600 0.504960 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6507(3) -0.0010(3) 0.4930(3) 0.0254(8) Uani 1 1 d . . . . .
H28 H 0.639295 0.016448 0.432505 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5395(3) 0.2897(3) 0.5955(2) 0.0162(7) Uani 1 1 d . . . . .
C30 C 0.5395(3) 0.3880(3) 0.5975(3) 0.0224(8) Uani 1 1 d . . . . .
H30 H 0.606018 0.401322 0.547106 0.027 Uiso 1 1 calc R U . . .
C31 C 0.4423(4) 0.4663(3) 0.6730(3) 0.0283(8) Uani 1 1 d . . . . .
H31 H 0.443055 0.532618 0.675122 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3443(4) 0.4475(3) 0.7453(3) 0.0311(9) Uani 1 1 d . . . . .
H32 H 0.277310 0.501619 0.796043 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3433(3) 0.3501(3) 0.7440(3) 0.0278(8) Uani 1 1 d . . . . .
H33 H 0.276153 0.337407 0.794156 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4402(3) 0.2721(3) 0.6698(3) 0.0202(7) Uani 1 1 d . . . . .
H34 H 0.439400 0.205509 0.669008 0.024 Uiso 1 1 calc R U . . .
C35 C 0.3890(3) 0.3698(3) 0.3623(3) 0.0164(7) Uani 1 1 d . . . . .
C36 C 0.2794(3) 0.4855(3) 0.2699(3) 0.0231(8) Uani 1 1 d . . . . .
H36A H 0.193798 0.518926 0.284056 0.028 Uiso 1 1 calc R U . . .
H36B H 0.322871 0.426187 0.217245 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3328(3) 0.5652(3) 0.2279(3) 0.0253(8) Uani 1 1 d . . . . .
C38 C 0.4427(4) 0.5399(3) 0.1402(3) 0.0352(10) Uani 1 1 d . . . . .
H38 H 0.485071 0.472990 0.103489 0.042 Uiso 1 1 calc R U . . .
C39 C 0.4900(4) 0.6153(4) 0.1069(4) 0.0393(6) Uani 1 1 d . . . . .
H39 H 0.564472 0.600362 0.046361 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4281(4) 0.7109(4) 0.1622(4) 0.0393(6) Uani 1 1 d . . . . .
H40 H 0.462319 0.760474 0.139719 0.047 Uiso 1 1 calc R U . . .
C41 C 0.3209(4) 0.7370(4) 0.2471(4) 0.0393(6) Uani 1 1 d . . . . .
H41 H 0.278950 0.803976 0.283682 0.047 Uiso 1 1 calc R U . . .
C42 C 0.2756(3) 0.6648(3) 0.2780(3) 0.0269(8) Uani 1 1 d . . . . .
H42 H 0.199832 0.682718 0.337701 0.032 Uiso 1 1 calc R U . . .
C43 C 0.1891(3) 0.5009(3) 0.4673(3) 0.0233(8) Uani 1 1 d . . . . .
H43A H 0.124963 0.560856 0.455567 0.028 Uiso 1 1 calc R U . . .
H43B H 0.220512 0.529765 0.499268 0.028 Uiso 1 1 calc R U . . .
C44 C 0.1353(3) 0.4305(3) 0.5418(3) 0.0202(7) Uani 1 1 d . . . . .
C45 C 0.1117(3) 0.4340(3) 0.6448(3) 0.0289(9) Uani 1 1 d . . . . .
H45 H 0.129177 0.480642 0.668391 0.035 Uiso 1 1 calc R U . . .
C46 C 0.0629(4) 0.3699(3) 0.7131(3) 0.0337(9) Uani 1 1 d . . . . .
H46 H 0.046003 0.373039 0.783655 0.040 Uiso 1 1 calc R U . . .
C47 C 0.0389(3) 0.3012(3) 0.6786(3) 0.0289(9) Uani 1 1 d . . . . .
H47 H 0.008170 0.255483 0.725254 0.035 Uiso 1 1 calc R U . . .
C48 C 0.1077(3) 0.3626(3) 0.5100(3) 0.0240(8) Uani 1 1 d . . . . .
H48 H 0.122696 0.360339 0.439961 0.029 Uiso 1 1 calc R U . . .
F1 F 0.242340 0.196620 0.136479 0.152(3) Uani 1 1 d . . . A 1
F2A F 0.3581(4) 0.2844(3) 0.1131(3) 0.0625(10) Uani 0.8 1 d . . P A 1
F3 F 0.1987(3) 0.4359(3) 0.1193(2) 0.0664(9) Uani 1 1 d . . . . .
F4A F 0.0772(7) 0.3667(5) 0.1490(5) 0.101(2) Uani 0.8 1 d . . P A 1
F5A F 0.2796(5) 0.3006(4) 0.0051(3) 0.0815(16) Uani 0.8 1 d . . P A 1
F6A F 0.1752(4) 0.3248(3) 0.2474(3) 0.0549(10) Uani 0.8 1 d . . P A 1
F2B F 0.329(2) 0.2843(19) 0.051(2) 0.102(7) Uiso 0.2 1 d . . P A 2
F4B F 0.1133(14) 0.3127(14) 0.1376(13) 0.041(4) Uiso 0.2 1 d . . P A 2
F5B F 0.182529 0.350780 0.024240 0.102(7) Uiso 0.2 1 d . . P A 2
F6B F 0.1635(13) 0.2453(12) 0.1064(11) 0.042(3) Uiso 0.2 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S2 2.2063(9) . ?
Ni1 P2 2.2076(9) . ?
Ni1 P1 2.2105(9) . ?
Ni1 S1 2.2386(9) . ?
Fe1 C10 2.017(3) . ?
Fe1 C5 2.026(3) . ?
Fe1 C9 2.031(4) . ?
Fe1 C6 2.031(4) . ?
Fe1 C1 2.031(4) . ?
Fe1 C4 2.052(3) . ?
Fe1 C7 2.060(4) . ?
Fe1 C2 2.062(4) . ?
Fe1 C8 2.063(4) . ?
Fe1 C3 2.071(4) . ?
S1 C35 1.718(3) . ?
S2 C35 1.713(3) . ?
P1 C5 1.804(3) . ?
P1 C17 1.818(3) . ?
P1 C11 1.829(3) . ?
P2 C10 1.795(3) . ?
P2 C23 1.817(3) . ?
P2 C29 1.818(3) . ?
P3 F2B 1.30(2) . ?
P3 F4B 1.447(16) . ?
P3 F6A 1.569(3) . ?
P3 F3 1.580(3) . ?
P3 F1 1.5839(16) . ?
P3 F5A 1.584(4) . ?
P3 F6B 1.660(14) . ?
P3 F2A 1.667(5) . ?
P3 F4A 1.672(7) . ?
P3 F5B 1.7611(19) . ?
N1 C35 1.318(4) . ?
N1 C43 1.478(4) . ?
N1 C36 1.483(4) . ?
N2 C47 1.380(6) . ?
N2 C48 1.383(5) . ?
C1 C2 1.419(5) . ?
C1 C5 1.438(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.434(5) . ?
C4 H4 0.9500 . ?
C6 C7 1.422(5) . ?
C6 C10 1.438(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.438(5) . ?
C9 H9 0.9500 . ?
C11 C16 1.388(5) . ?
C11 C12 1.391(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.390(5) . ?
C17 C18 1.398(5) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C28 1.394(5) . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.397(5) . ?
C29 C34 1.398(5) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C37 1.515(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.386(5) . ?
C37 C42 1.394(6) . ?
C38 C39 1.401(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.345(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.343(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.517(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C48 1.384(5) . ?
C44 C45 1.390(5) . ?
C45 C46 1.383(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 P2 90.07(3) . . ?
S2 Ni1 P1 168.34(4) . . ?
P2 Ni1 P1 101.09(3) . . ?
S2 Ni1 S1 78.25(3) . . ?
P2 Ni1 S1 167.07(4) . . ?
P1 Ni1 S1 90.93(3) . . ?
C10 Fe1 C5 109.22(13) . . ?
C10 Fe1 C9 41.61(14) . . ?
C5 Fe1 C9 137.81(14) . . ?
C10 Fe1 C6 41.62(14) . . ?
C5 Fe1 C6 110.92(14) . . ?
C9 Fe1 C6 69.28(16) . . ?
C10 Fe1 C1 110.65(14) . . ?
C5 Fe1 C1 41.52(14) . . ?
C9 Fe1 C1 110.37(16) . . ?
C6 Fe1 C1 140.30(14) . . ?
C10 Fe1 C4 137.61(14) . . ?
C5 Fe1 C4 41.18(13) . . ?
C9 Fe1 C4 178.94(14) . . ?
C6 Fe1 C4 110.56(15) . . ?
C1 Fe1 C4 69.04(15) . . ?
C10 Fe1 C7 69.22(14) . . ?
C5 Fe1 C7 140.23(16) . . ?
C9 Fe1 C7 68.31(16) . . ?
C6 Fe1 C7 40.67(15) . . ?
C1 Fe1 C7 178.25(16) . . ?
C4 Fe1 C7 112.30(16) . . ?
C10 Fe1 C2 140.28(16) . . ?
C5 Fe1 C2 68.73(14) . . ?
C9 Fe1 C2 112.30(16) . . ?
C6 Fe1 C2 178.09(16) . . ?
C1 Fe1 C2 40.58(15) . . ?
C4 Fe1 C2 67.88(16) . . ?
C7 Fe1 C2 138.52(16) . . ?
C10 Fe1 C8 69.00(14) . . ?
C5 Fe1 C8 178.12(14) . . ?
C9 Fe1 C8 40.41(15) . . ?
C6 Fe1 C8 68.26(16) . . ?
C1 Fe1 C8 138.13(16) . . ?
C4 Fe1 C8 140.60(15) . . ?
C7 Fe1 C8 40.12(17) . . ?
C2 Fe1 C8 112.16(16) . . ?
C10 Fe1 C3 177.76(14) . . ?
C5 Fe1 C3 68.63(14) . . ?
C9 Fe1 C3 140.48(15) . . ?
C6 Fe1 C3 138.06(16) . . ?
C1 Fe1 C3 68.29(15) . . ?
C4 Fe1 C3 40.29(15) . . ?
C7 Fe1 C3 111.90(16) . . ?
C2 Fe1 C3 40.03(17) . . ?
C8 Fe1 C3 113.15(15) . . ?
C35 S1 Ni1 85.41(12) . . ?
C35 S2 Ni1 86.56(11) . . ?
C5 P1 C17 102.74(15) . . ?
C5 P1 C11 104.75(15) . . ?
C17 P1 C11 103.62(15) . . ?
C5 P1 Ni1 122.80(11) . . ?
C17 P1 Ni1 112.75(11) . . ?
C11 P1 Ni1 108.37(11) . . ?
C10 P2 C23 106.53(16) . . ?
C10 P2 C29 104.86(15) . . ?
C23 P2 C29 103.45(15) . . ?
C10 P2 Ni1 115.62(11) . . ?
C23 P2 Ni1 115.07(12) . . ?
C29 P2 Ni1 110.16(11) . . ?
F2B P3 F4B 130.8(14) . . ?
F2B P3 F3 93.4(11) . . ?
F4B P3 F3 106.5(7) . . ?
F6A P3 F3 91.52(19) . . ?
F6A P3 F1 87.94(16) . . ?
F3 P3 F1 179.46(16) . . ?
F6A P3 F5A 174.2(3) . . ?
F3 P3 F5A 90.5(2) . . ?
F1 P3 F5A 89.99(18) . . ?
F2B P3 F6B 103.4(13) . . ?
F4B P3 F6B 33.8(7) . . ?
F3 P3 F6B 135.0(5) . . ?
F6A P3 F2A 87.4(2) . . ?
F3 P3 F2A 89.3(2) . . ?
F1 P3 F2A 90.62(18) . . ?
F5A P3 F2A 87.2(3) . . ?
F6A P3 F4A 88.9(3) . . ?
F3 P3 F4A 82.7(3) . . ?
F1 P3 F4A 97.3(2) . . ?
F5A P3 F4A 96.7(3) . . ?
F2A P3 F4A 171.1(3) . . ?
F2B P3 F5B 81.5(13) . . ?
F4B P3 F5B 60.1(7) . . ?
F3 P3 F5B 78.47(14) . . ?
F6B P3 F5B 63.6(5) . . ?
C35 N1 C43 119.4(3) . . ?
C35 N1 C36 120.4(3) . . ?
C43 N1 C36 119.4(3) . . ?
C47 N2 C48 118.4(4) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 Fe1 70.9(2) . . ?
C5 C1 Fe1 69.03(19) . . ?
C2 C1 H1 126.2 . . ?
C5 C1 H1 126.2 . . ?
Fe1 C1 H1 125.5 . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 Fe1 70.3(2) . . ?
C1 C2 Fe1 68.6(2) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 127.0 . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 Fe1 69.6(2) . . ?
C4 C3 Fe1 69.1(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe1 70.6(2) . . ?
C5 C4 Fe1 68.44(19) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 107.3(3) . . ?
C4 C5 P1 128.3(3) . . ?
C1 C5 P1 124.4(3) . . ?
C4 C5 Fe1 70.38(19) . . ?
C1 C5 Fe1 69.44(19) . . ?
P1 C5 Fe1 125.03(17) . . ?
C7 C6 C10 108.1(3) . . ?
C7 C6 Fe1 70.8(2) . . ?
C10 C6 Fe1 68.67(19) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 126.2 . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 Fe1 70.0(2) . . ?
C6 C7 Fe1 68.6(2) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 127.0 . . ?
C9 C8 C7 108.6(3) . . ?
C9 C8 Fe1 68.6(2) . . ?
C7 C8 Fe1 69.8(2) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 127.5 . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 71.0(2) . . ?
C10 C9 Fe1 68.68(19) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 106.8(3) . . ?
C9 C10 P2 128.8(3) . . ?
C6 C10 P2 124.3(3) . . ?
C9 C10 Fe1 69.7(2) . . ?
C6 C10 Fe1 69.71(19) . . ?
P2 C10 Fe1 122.34(17) . . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 P1 122.0(3) . . ?
C12 C11 P1 118.4(3) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.0(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C22 C17 C18 119.3(3) . . ?
C22 C17 P1 120.2(3) . . ?
C18 C17 P1 120.2(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.8(3) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C28 120.1(3) . . ?
C24 C23 P2 120.7(3) . . ?
C28 C23 P2 119.1(3) . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.4(4) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C34 119.0(3) . . ?
C30 C29 P2 120.2(3) . . ?
C34 C29 P2 119.9(3) . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C29 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
N1 C35 S2 123.6(3) . . ?
N1 C35 S1 126.7(3) . . ?
S2 C35 S1 109.64(18) . . ?
N1 C36 C37 111.1(3) . . ?
N1 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
N1 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C42 117.7(4) . . ?
C38 C37 C36 120.9(4) . . ?
C42 C37 C36 121.4(3) . . ?
C37 C38 C39 118.5(4) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 122.6(4) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C42 C41 C40 117.4(5) . . ?
C42 C41 H41 121.3 . . ?
C40 C41 H41 121.3 . . ?
C41 C42 C37 124.1(4) . . ?
C41 C42 H42 118.0 . . ?
C37 C42 H42 118.0 . . ?
N1 C43 C44 112.7(3) . . ?
N1 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
N1 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C48 C44 C45 118.6(3) . . ?
C48 C44 C43 121.5(3) . . ?
C45 C44 C43 119.9(3) . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
N2 C47 C46 121.0(4) . . ?
N2 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
N2 C48 C44 121.9(4) . . ?
N2 C48 H48 119.1 . . ?
C44 C48 H48 119.1 . . ?

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 0.4(4) . . . . ?
Fe1 C1 C2 C3 -59.0(3) . . . . ?
C5 C1 C2 Fe1 59.5(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
Fe1 C2 C3 C4 -58.5(3) . . . . ?
C1 C2 C3 Fe1 58.0(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
Fe1 C3 C4 C5 -58.3(2) . . . . ?
C2 C3 C4 Fe1 58.8(3) . . . . ?
C3 C4 C5 C1 -0.2(4) . . . . ?
Fe1 C4 C5 C1 -59.9(2) . . . . ?
C3 C4 C5 P1 179.4(3) . . . . ?
Fe1 C4 C5 P1 119.7(3) . . . . ?
C3 C4 C5 Fe1 59.7(2) . . . . ?
C2 C1 C5 C4 -0.1(4) . . . . ?
Fe1 C1 C5 C4 60.5(2) . . . . ?
C2 C1 C5 P1 -179.7(3) . . . . ?
Fe1 C1 C5 P1 -119.1(3) . . . . ?
C2 C1 C5 Fe1 -60.6(2) . . . . ?
C17 P1 C5 C4 124.2(3) . . . . ?
C11 P1 C5 C4 16.2(3) . . . . ?
Ni1 P1 C5 C4 -107.7(3) . . . . ?
C17 P1 C5 C1 -56.3(3) . . . . ?
C11 P1 C5 C1 -164.3(3) . . . . ?
Ni1 P1 C5 C1 71.8(3) . . . . ?
C17 P1 C5 Fe1 -144.0(2) . . . . ?
C11 P1 C5 Fe1 108.0(2) . . . . ?
Ni1 P1 C5 Fe1 -15.9(3) . . . . ?
C10 C6 C7 C8 -0.3(4) . . . . ?
Fe1 C6 C7 C8 -59.0(3) . . . . ?
C10 C6 C7 Fe1 58.7(2) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
Fe1 C7 C8 C9 -57.7(3) . . . . ?
C6 C7 C8 Fe1 58.1(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
Fe1 C8 C9 C10 -58.8(2) . . . . ?
C7 C8 C9 Fe1 58.5(3) . . . . ?
C8 C9 C10 C6 0.1(4) . . . . ?
Fe1 C9 C10 C6 -60.1(2) . . . . ?
C8 C9 C10 P2 176.0(3) . . . . ?
Fe1 C9 C10 P2 115.8(3) . . . . ?
C8 C9 C10 Fe1 60.2(3) . . . . ?
C7 C6 C10 C9 0.2(4) . . . . ?
Fe1 C6 C10 C9 60.1(2) . . . . ?
C7 C6 C10 P2 -176.0(3) . . . . ?
Fe1 C6 C10 P2 -116.0(3) . . . . ?
C7 C6 C10 Fe1 -60.0(2) . . . . ?
C23 P2 C10 C9 -14.6(4) . . . . ?
C29 P2 C10 C9 94.7(3) . . . . ?
Ni1 P2 C10 C9 -143.8(3) . . . . ?
C23 P2 C10 C6 160.7(3) . . . . ?
C29 P2 C10 C6 -90.1(3) . . . . ?
Ni1 P2 C10 C6 31.4(3) . . . . ?
C23 P2 C10 Fe1 74.4(2) . . . . ?
C29 P2 C10 Fe1 -176.33(19) . . . . ?
Ni1 P2 C10 Fe1 -54.8(2) . . . . ?
C5 P1 C11 C16 115.2(3) . . . . ?
C17 P1 C11 C16 7.9(3) . . . . ?
Ni1 P1 C11 C16 -112.1(3) . . . . ?
C5 P1 C11 C12 -71.5(3) . . . . ?
C17 P1 C11 C12 -178.9(3) . . . . ?
Ni1 P1 C11 C12 61.1(3) . . . . ?
C16 C11 C12 C13 -0.2(5) . . . . ?
P1 C11 C12 C13 -173.6(3) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C12 C11 C16 C15 -0.3(5) . . . . ?
P1 C11 C16 C15 172.9(3) . . . . ?
C14 C15 C16 C11 0.4(5) . . . . ?
C5 P1 C17 C22 157.8(3) . . . . ?
C11 P1 C17 C22 -93.4(3) . . . . ?
Ni1 P1 C17 C22 23.6(3) . . . . ?
C5 P1 C17 C18 -28.1(3) . . . . ?
C11 P1 C17 C18 80.8(3) . . . . ?
Ni1 P1 C17 C18 -162.3(2) . . . . ?
C22 C17 C18 C19 1.4(5) . . . . ?
P1 C17 C18 C19 -172.8(3) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 -2.4(6) . . . . ?
C19 C20 C21 C22 1.6(6) . . . . ?
C18 C17 C22 C21 -2.2(5) . . . . ?
P1 C17 C22 C21 172.0(3) . . . . ?
C20 C21 C22 C17 0.7(6) . . . . ?
C10 P2 C23 C24 59.8(3) . . . . ?
C29 P2 C23 C24 -50.4(3) . . . . ?
Ni1 P2 C23 C24 -170.6(2) . . . . ?
C10 P2 C23 C28 -122.7(3) . . . . ?
C29 P2 C23 C28 127.0(3) . . . . ?
Ni1 P2 C23 C28 6.8(3) . . . . ?
C28 C23 C24 C25 1.4(5) . . . . ?
P2 C23 C24 C25 178.8(3) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C24 C23 C28 C27 -1.0(5) . . . . ?
P2 C23 C28 C27 -178.5(3) . . . . ?
C26 C27 C28 C23 0.1(6) . . . . ?
C10 P2 C29 C30 42.8(3) . . . . ?
C23 P2 C29 C30 154.2(3) . . . . ?
Ni1 P2 C29 C30 -82.3(3) . . . . ?
C10 P2 C29 C34 -148.3(3) . . . . ?
C23 P2 C29 C34 -36.8(3) . . . . ?
Ni1 P2 C29 C34 86.7(3) . . . . ?
C34 C29 C30 C31 0.6(5) . . . . ?
P2 C29 C30 C31 169.7(3) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C30 C31 C32 C33 1.2(6) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C29 0.0(6) . . . . ?
C30 C29 C34 C33 0.0(5) . . . . ?
P2 C29 C34 C33 -169.1(3) . . . . ?
C43 N1 C35 S2 -0.8(4) . . . . ?
C36 N1 C35 S2 168.9(3) . . . . ?
C43 N1 C35 S1 -177.1(3) . . . . ?
C36 N1 C35 S1 -7.4(5) . . . . ?
Ni1 S2 C35 N1 -173.6(3) . . . . ?
Ni1 S2 C35 S1 3.28(15) . . . . ?
Ni1 S1 C35 N1 173.6(3) . . . . ?
Ni1 S1 C35 S2 -3.24(15) . . . . ?
C35 N1 C36 C37 -81.0(4) . . . . ?
C43 N1 C36 C37 88.7(4) . . . . ?
N1 C36 C37 C38 107.0(4) . . . . ?
N1 C36 C37 C42 -70.7(4) . . . . ?
C42 C37 C38 C39 0.0(6) . . . . ?
C36 C37 C38 C39 -177.7(3) . . . . ?
C37 C38 C39 C40 1.1(6) . . . . ?
C38 C39 C40 C41 -1.6(7) . . . . ?
C39 C40 C41 C42 1.0(6) . . . . ?
C40 C41 C42 C37 0.2(6) . . . . ?
C38 C37 C42 C41 -0.7(6) . . . . ?
C36 C37 C42 C41 177.1(4) . . . . ?
C35 N1 C43 C44 -66.7(4) . . . . ?
C36 N1 C43 C44 123.5(3) . . . . ?
N1 C43 C44 C48 -45.0(4) . . . . ?
N1 C43 C44 C45 135.5(3) . . . . ?
C48 C44 C45 C46 0.7(5) . . . . ?
C43 C44 C45 C46 -179.8(3) . . . . ?
C44 C45 C46 C47 0.8(6) . . . . ?
C48 N2 C47 C46 2.3(6) . . . . ?
C45 C46 C47 N2 -2.3(6) . . . . ?
C47 N2 C48 C44 -0.8(5) . . . . ?
C45 C44 C48 N2 -0.7(5) . . . . ?
C43 C44 C48 N2 179.9(3) . . . . ?

_refine_diff_density_max         1.395
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.092




