# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_nelson_nmr_nicoddpp
_database_code_depnum_ccdc_archive 'CCDC 2103814'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

#------------------------------------------------
#----------  COMPOUND  3-CL  -------------------
#------------------------------------------------



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 Cl2 Fe N2 Ni2 P2'
_chemical_formula_weight         1055.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.6705(3)
_cell_length_b                   10.5061(2)
_cell_length_c                   19.7987(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.4215(13)
_cell_angle_gamma                90
_cell_volume                     4715.50(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5600
_cell_measurement_theta_min      4.5180
_cell_measurement_theta_max      73.0130


_exptl_crystal_description       slab
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.359
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.29606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9541
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.467
_diffrn_reflns_theta_max         73.171
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4646
_reflns_number_gt                4335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Chiller fail.
Last 10% of data was collected after sample warmed + recooled


 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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL
_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)+(0.0598P)²+2.1427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4646
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.93223(2) 0.28642(3) 0.25873(2) 0.01405(10) Uani 1 1 d . . . . .
Fe1 Fe 1.0000 -0.12001(4) 0.2500 0.01233(11) Uani 1 2 d S T P . .
Cl1 Cl 0.87653(2) 0.21705(4) 0.34320(2) 0.01869(11) Uani 1 1 d . . . . .
P1 P 0.90009(2) 0.13278(4) 0.19488(2) 0.01326(11) Uani 1 1 d . . . . .
N1 N 1.02271(7) 0.39409(15) 0.18198(8) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.96358(9) 0.37876(17) 0.18635(9) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.92703(9) 0.44108(19) 0.13876(10) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.8855 0.4300 0.1404 0.025 Uiso 1 1 calc R U . . .
C3 C 0.95138(10) 0.5181(2) 0.08977(10) 0.0252(4) Uani 1 1 d . . . . .
H3 H 0.9267 0.5616 0.0584 0.030 Uiso 1 1 calc R U . . .
C4 C 1.01203(10) 0.5314(2) 0.08665(10) 0.0245(4) Uani 1 1 d . . . . .
H4 H 1.0295 0.5838 0.0532 0.029 Uiso 1 1 calc R U . . .
C5 C 1.04646(9) 0.46719(19) 0.13294(10) 0.0204(4) Uani 1 1 d . . . . .
H5 H 1.0882 0.4744 0.1304 0.024 Uiso 1 1 calc R U . . .
C6 C 0.92051(8) 0.13226(17) 0.10612(9) 0.0159(4) Uani 1 1 d . . . . .
C7 C 0.97998(8) 0.14766(18) 0.09055(10) 0.0175(4) Uani 1 1 d . . . . .
H7 H 1.0084 0.1526 0.1259 0.021 Uiso 1 1 calc R U . . .
C8 C 0.99799(9) 0.1558(2) 0.02388(10) 0.0228(4) Uani 1 1 d . . . . .
H8 H 1.0385 0.1674 0.0137 0.027 Uiso 1 1 calc R U . . .
C9 C 0.95676(10) 0.1470(2) -0.02785(10) 0.0266(4) Uani 1 1 d . . . . .
H9 H 0.9691 0.1527 -0.0735 0.032 Uiso 1 1 calc R U . . .
C10 C 0.89772(11) 0.1301(2) -0.01322(11) 0.0300(5) Uani 1 1 d . . . . .
H10 H 0.8697 0.1228 -0.0489 0.036 Uiso 1 1 calc R U . . .
C11 C 0.87919(9) 0.1236(2) 0.05374(10) 0.0239(4) Uani 1 1 d . . . . .
H11 H 0.8385 0.1133 0.0637 0.029 Uiso 1 1 calc R U . . .
C12 C 0.81988(8) 0.11635(18) 0.19330(9) 0.0155(4) Uani 1 1 d . . . . .
C13 C 0.78545(9) 0.2243(2) 0.20349(11) 0.0221(4) Uani 1 1 d . . . . .
H13 H 0.8038 0.3048 0.2096 0.027 Uiso 1 1 calc R U . . .
C14 C 0.72441(9) 0.2146(2) 0.20466(12) 0.0274(5) Uani 1 1 d . . . . .
H14 H 0.7010 0.2885 0.2116 0.033 Uiso 1 1 calc R U . . .
C15 C 0.69748(8) 0.0969(2) 0.19575(11) 0.0256(4) Uani 1 1 d . . . . .
H15 H 0.6557 0.0900 0.1977 0.031 Uiso 1 1 calc R U . . .
C16 C 0.73132(9) -0.0103(2) 0.18402(11) 0.0238(4) Uani 1 1 d . . . . .
H16 H 0.7128 -0.0903 0.1767 0.029 Uiso 1 1 calc R U . . .
C17 C 0.79243(8) -0.00073(19) 0.18291(10) 0.0207(4) Uani 1 1 d . . . . .
H17 H 0.8156 -0.0745 0.1750 0.025 Uiso 1 1 calc R U . . .
C18 C 0.92303(7) -0.02296(18) 0.22433(9) 0.0148(3) Uani 1 1 d . . . . .
C19 C 0.93101(8) -0.13251(18) 0.18217(10) 0.0173(4) Uani 1 1 d . . . . .
H19 H 0.9343 -0.1318 0.1344 0.021 Uiso 1 1 calc R U . . .
C20 C 0.93317(8) -0.24244(19) 0.22409(10) 0.0195(4) Uani 1 1 d . . . . .
H20 H 0.9378 -0.3278 0.2092 0.023 Uiso 1 1 calc R U . . .
C21 C 0.92709(8) -0.20175(19) 0.29241(10) 0.0186(4) Uani 1 1 d . . . . .
H21 H 0.9271 -0.2556 0.3310 0.022 Uiso 1 1 calc R U . . .
C22 C 0.92111(7) -0.06703(19) 0.29306(9) 0.0165(4) Uani 1 1 d . . . . .
H22 H 0.9166 -0.0153 0.3320 0.020 Uiso 1 1 calc R U . . .
C23 C 0.75849(13) 0.5221(3) 0.10740(14) 0.0473(7) Uani 1 1 d . . . . .
H23 H 0.7380 0.4962 0.1468 0.057 Uiso 1 1 calc R U . . .
C24 C 0.76869(13) 0.4351(3) 0.05690(16) 0.0509(7) Uani 1 1 d . . . . .
H24 H 0.7557 0.3496 0.0614 0.061 Uiso 1 1 calc R U . . .
C25 C 0.79801(15) 0.4736(4) -0.00042(15) 0.0576(9) Uani 1 1 d . . . . .
H25 H 0.8055 0.4141 -0.0354 0.069 Uiso 1 1 calc R U . . .
C26 C 0.81635(13) 0.5969(4) -0.00709(15) 0.0561(9) Uani 1 1 d . . . . .
H26 H 0.8359 0.6231 -0.0470 0.067 Uiso 1 1 calc R U . . .
C27 C 0.80648(14) 0.6837(4) 0.04417(18) 0.0555(8) Uani 1 1 d . . . . .
H27 H 0.8196 0.7691 0.0399 0.067 Uiso 1 1 calc R U . . .
C28 C 0.77731(14) 0.6450(3) 0.10176(16) 0.0508(7) Uani 1 1 d . . . . .
H28 H 0.7704 0.7038 0.1373 0.061 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 C1 1.8748(19) . ?
Ni1 N1 1.9193(16) 2_755 ?
Ni1 P1 2.1726(5) . ?
Ni1 Cl1 2.2257(5) . ?
Fe1 C21 2.0482(18) 2_755 ?
Fe1 C21 2.0482(18) . ?
Fe1 C20 2.0499(19) 2_755 ?
Fe1 C20 2.0499(19) . ?
Fe1 C19 2.0583(18) . ?
Fe1 C19 2.0583(18) 2_755 ?
Fe1 C22 2.0633(17) 2_755 ?
Fe1 C22 2.0634(17) . ?
Fe1 C18 2.0808(18) . ?
Fe1 C18 2.0808(18) 2_755 ?
P1 C18 1.8119(19) . ?
P1 C6 1.8207(19) . ?
P1 C12 1.8267(18) . ?
N1 C5 1.353(3) . ?
N1 C1 1.353(3) . ?
N1 Ni1 1.9193(16) 2_755 ?
C1 C2 1.411(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C6 C11 1.395(3) . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 C17 1.393(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.434(3) . ?
C18 C22 1.438(3) . ?
C19 C20 1.423(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.426(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.422(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.364(5) . ?
C23 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 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
C1 Ni1 N1 87.67(7) . 2_755 ?
C1 Ni1 P1 93.85(6) . . ?
N1 Ni1 P1 165.56(5) 2_755 . ?
C1 Ni1 Cl1 164.62(6) . . ?
N1 Ni1 Cl1 92.05(5) 2_755 . ?
P1 Ni1 Cl1 90.24(2) . . ?
C21 Fe1 C21 130.42(11) 2_755 . ?
C21 Fe1 C20 40.74(8) 2_755 2_755 ?
C21 Fe1 C20 103.38(8) . 2_755 ?
C21 Fe1 C20 103.38(8) 2_755 . ?
C21 Fe1 C20 40.74(8) . . ?
C20 Fe1 C20 102.27(11) 2_755 . ?
C21 Fe1 C19 108.50(8) 2_755 . ?
C21 Fe1 C19 68.23(8) . . ?
C20 Fe1 C19 132.84(8) 2_755 . ?
C20 Fe1 C19 40.53(8) . . ?
C21 Fe1 C19 68.23(8) 2_755 2_755 ?
C21 Fe1 C19 108.51(8) . 2_755 ?
C20 Fe1 C19 40.53(8) 2_755 2_755 ?
C20 Fe1 C19 132.85(8) . 2_755 ?
C19 Fe1 C19 172.68(11) . 2_755 ?
C21 Fe1 C22 40.47(8) 2_755 2_755 ?
C21 Fe1 C22 170.76(8) . 2_755 ?
C20 Fe1 C22 68.37(8) 2_755 2_755 ?
C20 Fe1 C22 135.01(8) . 2_755 ?
C19 Fe1 C22 113.86(7) . 2_755 ?
C19 Fe1 C22 68.28(7) 2_755 2_755 ?
C21 Fe1 C22 170.76(8) 2_755 . ?
C21 Fe1 C22 40.46(8) . . ?
C20 Fe1 C22 135.01(8) 2_755 . ?
C20 Fe1 C22 68.37(8) . . ?
C19 Fe1 C22 68.28(7) . . ?
C19 Fe1 C22 113.86(7) 2_755 . ?
C22 Fe1 C22 148.70(11) 2_755 . ?
C21 Fe1 C18 141.54(7) 2_755 . ?
C21 Fe1 C18 68.15(7) . . ?
C20 Fe1 C18 170.26(8) 2_755 . ?
C20 Fe1 C18 68.25(7) . . ?
C19 Fe1 C18 40.54(7) . . ?
C19 Fe1 C18 145.34(8) 2_755 . ?
C22 Fe1 C18 119.65(7) 2_755 . ?
C22 Fe1 C18 40.62(7) . . ?
C21 Fe1 C18 68.15(7) 2_755 2_755 ?
C21 Fe1 C18 141.55(7) . 2_755 ?
C20 Fe1 C18 68.25(7) 2_755 2_755 ?
C20 Fe1 C18 170.26(8) . 2_755 ?
C19 Fe1 C18 145.34(8) . 2_755 ?
C19 Fe1 C18 40.54(7) 2_755 2_755 ?
C22 Fe1 C18 40.61(7) 2_755 2_755 ?
C22 Fe1 C18 119.65(7) . 2_755 ?
C18 Fe1 C18 121.32(10) . 2_755 ?
C18 P1 C6 103.50(8) . . ?
C18 P1 C12 101.74(8) . . ?
C6 P1 C12 104.08(9) . . ?
C18 P1 Ni1 112.92(6) . . ?
C6 P1 Ni1 118.51(6) . . ?
C12 P1 Ni1 114.19(6) . . ?
C5 N1 C1 120.87(16) . . ?
C5 N1 Ni1 124.10(14) . 2_755 ?
C1 N1 Ni1 114.44(13) . 2_755 ?
N1 C1 C2 118.63(17) . . ?
N1 C1 Ni1 119.45(14) . . ?
C2 C1 Ni1 121.75(15) . . ?
C3 C2 C1 120.31(19) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.52(19) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.67(19) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.96(19) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C11 119.22(18) . . ?
C7 C6 P1 117.77(14) . . ?
C11 C6 P1 122.93(15) . . ?
C8 C7 C6 120.61(18) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 119.87(19) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.18(19) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 119.86(19) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C13 C12 C17 119.37(17) . . ?
C13 C12 P1 118.66(15) . . ?
C17 C12 P1 121.97(14) . . ?
C14 C13 C12 120.18(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.00(19) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.14(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.90(19) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 120.38(18) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C22 107.29(16) . . ?
C19 C18 P1 125.08(14) . . ?
C22 C18 P1 125.76(14) . . ?
C19 C18 Fe1 68.89(10) . . ?
C22 C18 Fe1 69.04(10) . . ?
P1 C18 Fe1 139.40(10) . . ?
C20 C19 C18 108.41(17) . . ?
C20 C19 Fe1 69.42(11) . . ?
C18 C19 Fe1 70.58(10) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
Fe1 C19 H19 125.8 . . ?
C19 C20 C21 107.87(17) . . ?
C19 C20 Fe1 70.05(11) . . ?
C21 C20 Fe1 69.57(11) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 H20 126.1 . . ?
Fe1 C20 H20 125.9 . . ?
C22 C21 C20 108.46(17) . . ?
C22 C21 Fe1 70.34(10) . . ?
C20 C21 Fe1 69.70(11) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 H21 125.8 . . ?
Fe1 C21 H21 125.8 . . ?
C21 C22 C18 107.96(17) . . ?
C21 C22 Fe1 69.19(10) . . ?
C18 C22 Fe1 70.34(10) . . ?
C21 C22 H22 126.0 . . ?
C18 C22 H22 126.0 . . ?
Fe1 C22 H22 126.0 . . ?
C28 C23 C24 121.0(3) . . ?
C28 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 119.8(3) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?

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 N1 C1 C2 -0.2(3) . . . . ?
Ni1 N1 C1 C2 -171.75(14) 2_755 . . . ?
C5 N1 C1 Ni1 -175.59(14) . . . . ?
Ni1 N1 C1 Ni1 12.89(18) 2_755 . . . ?
N1 Ni1 C1 N1 52.14(13) 2_755 . . . ?
P1 Ni1 C1 N1 -113.49(14) . . . . ?
Cl1 Ni1 C1 N1 141.39(17) . . . . ?
N1 Ni1 C1 C2 -123.07(16) 2_755 . . . ?
P1 Ni1 C1 C2 71.31(15) . . . . ?
Cl1 Ni1 C1 C2 -33.8(3) . . . . ?
N1 C1 C2 C3 -1.3(3) . . . . ?
Ni1 C1 C2 C3 173.91(15) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C1 N1 C5 C4 1.6(3) . . . . ?
Ni1 N1 C5 C4 172.31(15) 2_755 . . . ?
C3 C4 C5 N1 -1.4(3) . . . . ?
C18 P1 C6 C7 -75.97(16) . . . . ?
C12 P1 C6 C7 178.01(15) . . . . ?
Ni1 P1 C6 C7 49.92(16) . . . . ?
C18 P1 C6 C11 107.30(17) . . . . ?
C12 P1 C6 C11 1.28(19) . . . . ?
Ni1 P1 C6 C11 -126.81(16) . . . . ?
C11 C6 C7 C8 0.8(3) . . . . ?
P1 C6 C7 C8 -176.10(15) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C6 -1.0(3) . . . . ?
C7 C6 C11 C10 0.1(3) . . . . ?
P1 C6 C11 C10 176.83(17) . . . . ?
C18 P1 C12 C13 150.99(16) . . . . ?
C6 P1 C12 C13 -101.68(16) . . . . ?
Ni1 P1 C12 C13 29.02(18) . . . . ?
C18 P1 C12 C17 -28.38(18) . . . . ?
C6 P1 C12 C17 78.96(17) . . . . ?
Ni1 P1 C12 C17 -150.35(14) . . . . ?
C17 C12 C13 C14 1.3(3) . . . . ?
P1 C12 C13 C14 -178.04(17) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C13 C12 C17 C16 -1.3(3) . . . . ?
P1 C12 C17 C16 178.09(16) . . . . ?
C6 P1 C18 C19 -23.01(17) . . . . ?
C12 P1 C18 C19 84.77(16) . . . . ?
Ni1 P1 C18 C19 -152.39(14) . . . . ?
C6 P1 C18 C22 174.59(15) . . . . ?
C12 P1 C18 C22 -77.62(16) . . . . ?
Ni1 P1 C18 C22 45.21(16) . . . . ?
C6 P1 C18 Fe1 75.21(16) . . . . ?
C12 P1 C18 Fe1 -177.01(14) . . . . ?
Ni1 P1 C18 Fe1 -54.17(16) . . . . ?
C22 C18 C19 C20 0.8(2) . . . . ?
P1 C18 C19 C20 -164.34(13) . . . . ?
Fe1 C18 C19 C20 59.32(13) . . . . ?
C22 C18 C19 Fe1 -58.56(12) . . . . ?
P1 C18 C19 Fe1 136.34(14) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
Fe1 C19 C20 C21 59.52(13) . . . . ?
C18 C19 C20 Fe1 -60.04(12) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
Fe1 C20 C21 C22 59.89(13) . . . . ?
C19 C20 C21 Fe1 -59.83(13) . . . . ?
C20 C21 C22 C18 0.4(2) . . . . ?
Fe1 C21 C22 C18 59.90(12) . . . . ?
C20 C21 C22 Fe1 -59.49(13) . . . . ?
C19 C18 C22 C21 -0.72(19) . . . . ?
P1 C18 C22 C21 164.26(14) . . . . ?
Fe1 C18 C22 C21 -59.18(12) . . . . ?
C19 C18 C22 Fe1 58.46(12) . . . . ?
P1 C18 C22 Fe1 -136.57(14) . . . . ?
C28 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C27 1.1(5) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C24 C23 C28 C27 0.8(5) . . . . ?
C26 C27 C28 C23 -0.1(5) . . . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.088


####################################################################### 
# 
# 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_nelson_ac_oct2020
_database_code_depnum_ccdc_archive 'CCDC 2103815'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H40 Br2 Cl4 Fe N2 Ni2 P2'
_chemical_formula_weight         1157.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.71540(10)
_cell_length_b                   17.1989(2)
_cell_length_c                   20.6947(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.5400(10)
_cell_angle_gamma                90
_cell_volume                     4504.60(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12934
_cell_measurement_theta_min      3.3730
_cell_measurement_theta_max      73.0610

_exptl_crystal_description       'fragment cut from large prism'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    8.733
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.14942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34815
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         73.105
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8918
_reflns_number_gt                7957
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL
_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)+(0.0815P)²+4.5018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8918
_refine_ls_number_parameters     542
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.017
_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 0.52900(4) 0.14740(3) 0.20561(3) 0.01062(13) Uani 1 1 d . . . . .
Ni2 Ni 0.30850(4) 0.11308(3) 0.24800(3) 0.01052(13) Uani 1 1 d . . . . .
Fe1 Fe 0.30224(4) 0.34110(3) 0.13615(2) 0.01002(13) Uani 1 1 d . . . . .
Br1 Br 0.59195(3) 0.16107(2) 0.10208(2) 0.01453(10) Uani 1 1 d . . . . .
Br2 Br 0.20194(3) 0.17782(2) 0.32053(2) 0.01550(10) Uani 1 1 d . . . . .
P1 P 0.55030(6) 0.27053(5) 0.22287(4) 0.01036(16) Uani 1 1 d . . . . .
P2 P 0.20317(6) 0.14455(5) 0.16259(4) 0.00983(16) Uani 1 1 d . . . . .
Cl1 Cl 0.18090(15) 0.08183(9) 0.50223(7) 0.0654(5) Uani 1 1 d . . . . .
Cl2 Cl 0.36371(13) 0.18194(10) 0.53067(8) 0.0606(4) Uani 1 1 d . . . . .
Cl3 Cl -0.1024(19) 0.0770(11) 0.3841(9) 0.0365(5) Uani 0.194(5) 1 d D . P A 1
Cl4 Cl -0.0636(10) 0.2271(5) 0.4310(4) 0.0537(6) Uani 0.194(5) 1 d D . P A 1
N1 N 0.4253(2) 0.10254(16) 0.31360(13) 0.0130(5) Uani 1 1 d . . . . .
N2 N 0.4746(2) 0.04461(16) 0.18833(13) 0.0121(5) Uani 1 1 d . . . . .
C1 C 0.5334(3) 0.30573(19) 0.30461(16) 0.0133(6) Uani 1 1 d . . . . .
C2 C 0.4343(3) 0.2990(2) 0.32749(17) 0.0177(7) Uani 1 1 d . . . . .
H2 H 0.376161 0.280294 0.299499 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4201(3) 0.3192(2) 0.39070(18) 0.0239(8) Uani 1 1 d . . . . .
H3 H 0.351992 0.315161 0.405681 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5046(3) 0.3455(2) 0.43240(19) 0.0262(8) Uani 1 1 d . . . . .
H4 H 0.494640 0.359248 0.475858 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6040(3) 0.3517(2) 0.41016(19) 0.0256(8) Uani 1 1 d . . . . .
H5 H 0.662417 0.369168 0.438532 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6179(3) 0.3320(2) 0.34613(18) 0.0202(7) Uani 1 1 d . . . . .
H6 H 0.685757 0.336737 0.330893 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6799(3) 0.3098(2) 0.20919(15) 0.0134(6) Uani 1 1 d . . . . .
C8 C 0.7691(3) 0.2654(2) 0.22673(18) 0.0198(7) Uani 1 1 d . . . . .
H8 H 0.761796 0.213270 0.240914 0.024 Uiso 1 1 calc R U . . .
C9 C 0.8692(3) 0.2968(3) 0.22361(19) 0.0262(8) Uani 1 1 d . . . . .
H9 H 0.930068 0.266179 0.235734 0.031 Uiso 1 1 calc R U . . .
C10 C 0.8805(3) 0.3723(3) 0.20305(19) 0.0278(9) Uani 1 1 d . . . . .
H10 H 0.949085 0.393869 0.201847 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7911(3) 0.4170(2) 0.1839(2) 0.0271(8) Uani 1 1 d . . . . .
H11 H 0.798535 0.468726 0.168852 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6912(3) 0.3853(2) 0.18715(18) 0.0198(7) Uani 1 1 d . . . . .
H12 H 0.630268 0.415479 0.174175 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4614(3) 0.33132(19) 0.17139(16) 0.0131(6) Uani 1 1 d . . . . .
C14 C 0.4162(3) 0.4023(2) 0.19215(17) 0.0150(6) Uani 1 1 d . . . . .
H14 H 0.411807 0.417600 0.235925 0.018 Uiso 1 1 calc R U . . .
C15 C 0.3790(3) 0.4460(2) 0.13632(18) 0.0179(7) Uani 1 1 d . . . . .
H15 H 0.346371 0.495673 0.136320 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3993(3) 0.4023(2) 0.08023(17) 0.0179(7) Uani 1 1 d . . . . .
H16 H 0.382917 0.417940 0.036373 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4480(3) 0.3316(2) 0.10150(16) 0.0143(6) Uani 1 1 d . . . . .
H17 H 0.468432 0.290972 0.074183 0.017 Uiso 1 1 calc R U . . .
C18 C 0.2009(2) 0.24755(19) 0.14348(16) 0.0120(6) Uani 1 1 d . . . . .
C19 C 0.1801(3) 0.3077(2) 0.18862(17) 0.0144(6) Uani 1 1 d . . . . .
H19 H 0.183565 0.302421 0.234475 0.017 Uiso 1 1 calc R U . . .
C20 C 0.1537(3) 0.3761(2) 0.15287(18) 0.0173(7) Uani 1 1 d . . . . .
H20 H 0.136125 0.424808 0.170584 0.021 Uiso 1 1 calc R U . . .
C21 C 0.1579(3) 0.3596(2) 0.08594(18) 0.0189(7) Uani 1 1 d . . . . .
H21 H 0.143494 0.395426 0.051289 0.023 Uiso 1 1 calc R U . . .
C22 C 0.1872(3) 0.2808(2) 0.07953(16) 0.0158(7) Uani 1 1 d . . . . .
H22 H 0.196260 0.254585 0.040039 0.019 Uiso 1 1 calc R U . . .
C23 C 0.2286(3) 0.09644(19) 0.08746(15) 0.0126(6) Uani 1 1 d . . . . .
C24 C 0.3226(3) 0.1124(2) 0.06055(17) 0.0184(7) Uani 1 1 d . . . . .
H24 H 0.365358 0.154703 0.076740 0.022 Uiso 1 1 calc R U . . .
C25 C 0.3545(3) 0.0672(2) 0.01028(18) 0.0230(8) Uani 1 1 d . . . . .
H25 H 0.419081 0.078138 -0.007481 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2912(3) 0.0057(2) -0.01382(18) 0.0260(8) Uani 1 1 d . . . . .
H26 H 0.312786 -0.025713 -0.047941 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1972(3) -0.0098(2) 0.01175(18) 0.0263(8) Uani 1 1 d . . . . .
H27 H 0.153928 -0.051408 -0.005273 0.032 Uiso 1 1 calc R U . . .
C28 C 0.1653(3) 0.0350(2) 0.06214(16) 0.0181(7) Uani 1 1 d . . . . .
H28 H 0.100424 0.023878 0.079459 0.022 Uiso 1 1 calc R U . . .
C29 C 0.0643(2) 0.12305(19) 0.16784(16) 0.0126(6) Uani 1 1 d . . . . .
C30 C -0.0147(3) 0.1574(2) 0.12539(17) 0.0162(7) Uani 1 1 d . . . . .
H30 H 0.003219 0.195925 0.095418 0.019 Uiso 1 1 calc R U . . .
C31 C -0.1194(3) 0.1351(2) 0.12718(18) 0.0199(7) Uani 1 1 d . . . . .
H31 H -0.173098 0.158770 0.098663 0.024 Uiso 1 1 calc R U . . .
C32 C -0.1455(3) 0.0788(2) 0.17020(19) 0.0222(8) Uani 1 1 d . . . . .
H32 H -0.217078 0.063240 0.170674 0.027 Uiso 1 1 calc R U . . .
C33 C -0.0686(3) 0.0449(2) 0.21255(19) 0.0246(8) Uani 1 1 d . . . . .
H33 H -0.087388 0.006306 0.242230 0.030 Uiso 1 1 calc R U . . .
C34 C 0.0371(3) 0.0672(2) 0.21183(17) 0.0185(7) Uani 1 1 d . . . . .
H34 H 0.090118 0.044248 0.241305 0.022 Uiso 1 1 calc R U . . .
C35 C 0.5188(3) 0.12615(19) 0.29371(16) 0.0128(6) Uani 1 1 d . . . . .
C36 C 0.6086(3) 0.1265(2) 0.33896(17) 0.0176(7) Uani 1 1 d . . . . .
H36 H 0.674078 0.144590 0.326114 0.021 Uiso 1 1 calc R U . . .
C37 C 0.6032(3) 0.1009(2) 0.40182(18) 0.0230(8) Uani 1 1 d . . . . .
H37 H 0.664650 0.099416 0.431783 0.028 Uiso 1 1 calc R U . . .
C38 C 0.5056(3) 0.0774(2) 0.42036(17) 0.0218(8) Uani 1 1 d . . . . .
H38 H 0.499286 0.059926 0.463355 0.026 Uiso 1 1 calc R U . . .
C39 C 0.4188(3) 0.0800(2) 0.37559(16) 0.0161(7) Uani 1 1 d . . . . .
H39 H 0.351986 0.065412 0.388613 0.019 Uiso 1 1 calc R U . . .
C40 C 0.3732(3) 0.03465(19) 0.20192(15) 0.0131(6) Uani 1 1 d . . . . .
C41 C 0.3222(3) -0.0362(2) 0.18632(16) 0.0168(7) Uani 1 1 d . . . . .
H41 H 0.250836 -0.043479 0.194881 0.020 Uiso 1 1 calc R U . . .
C42 C 0.3758(3) -0.0954(2) 0.15855(17) 0.0194(7) Uani 1 1 d . . . . .
H42 H 0.341939 -0.143723 0.148546 0.023 Uiso 1 1 calc R U . . .
C43 C 0.4795(3) -0.0837(2) 0.14537(17) 0.0196(7) Uani 1 1 d . . . . .
H43 H 0.517695 -0.123884 0.126472 0.023 Uiso 1 1 calc R U . . .
C44 C 0.5258(3) -0.0133(2) 0.16007(16) 0.0154(6) Uani 1 1 d . . . . .
H44 H 0.596290 -0.004804 0.150118 0.019 Uiso 1 1 calc R U . . .
C45 C 0.2281(5) 0.1772(3) 0.5123(3) 0.0517(14) Uani 1 1 d . . . . .
H45A H 0.208646 0.206696 0.471797 0.062 Uiso 1 1 calc R U . . .
H45B H 0.193246 0.202422 0.547510 0.062 Uiso 1 1 calc R U . . .
C46 C -0.070(4) 0.1691(14) 0.3629(12) 0.0481(19) Uani 0.194(5) 1 d D . P A 1
H46A H -0.123954 0.189497 0.329468 0.058 Uiso 0.194(5) 1 calc R U P A 1
H46B H -0.000914 0.168896 0.344604 0.058 Uiso 0.194(5) 1 calc R U P A 1
Cl3A Cl -0.1053(4) 0.0671(2) 0.39600(16) 0.0365(5) Uani 0.806(5) 1 d D U P A 2
Cl4A Cl -0.1236(2) 0.23345(10) 0.42316(10) 0.0537(6) Uani 0.806(5) 1 d D U P A
2
C46A C -0.0562(7) 0.1602(4) 0.3815(4) 0.0481(19) Uani 0.806(5) 1 d D U P A 2
H46C H -0.064757 0.170923 0.334316 0.058 Uiso 0.806(5) 1 calc R U P A 2
H46D H 0.020224 0.162010 0.396228 0.058 Uiso 0.806(5) 1 calc R U 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 C35 1.876(3) . ?
Ni1 N2 1.920(3) . ?
Ni1 P1 2.1603(10) . ?
Ni1 Br1 2.3701(6) . ?
Ni2 C40 1.886(3) . ?
Ni2 N1 1.922(3) . ?
Ni2 P2 2.1805(9) . ?
Ni2 Br2 2.3919(6) . ?
Fe1 C20 2.043(3) . ?
Fe1 C21 2.045(4) . ?
Fe1 C15 2.051(3) . ?
Fe1 C14 2.056(3) . ?
Fe1 C17 2.057(3) . ?
Fe1 C16 2.060(3) . ?
Fe1 C19 2.061(3) . ?
Fe1 C22 2.063(3) . ?
Fe1 C18 2.076(3) . ?
Fe1 C13 2.091(3) . ?
P1 C13 1.809(3) . ?
P1 C7 1.827(3) . ?
P1 C1 1.829(3) . ?
P2 C18 1.815(3) . ?
P2 C29 1.817(3) . ?
P2 C23 1.818(3) . ?
Cl1 C45 1.752(6) . ?
Cl2 C45 1.731(7) . ?
Cl3 C46 1.704(19) . ?
Cl4 C46 1.722(19) . ?
N1 C39 1.350(4) . ?
N1 C35 1.357(4) . ?
N2 C44 1.354(4) . ?
N2 C40 1.356(4) . ?
C1 C6 1.386(5) . ?
C1 C2 1.393(5) . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.387(5) . ?
C7 C12 1.389(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.433(5) . ?
C13 C17 1.440(5) . ?
C14 C15 1.420(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.427(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.417(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.435(4) . ?
C18 C22 1.437(4) . ?
C19 C20 1.413(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.420(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.415(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.394(5) . ?
C23 C28 1.399(5) . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.390(5) . ?
C29 C30 1.400(5) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.406(5) . ?
C36 C37 1.381(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.403(5) . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.367(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl3A C46A 1.756(7) . ?
Cl4A C46A 1.791(8) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 Ni1 N2 86.80(13) . . ?
C35 Ni1 P1 92.84(10) . . ?
N2 Ni1 P1 166.12(9) . . ?
C35 Ni1 Br1 163.51(11) . . ?
N2 Ni1 Br1 94.02(8) . . ?
P1 Ni1 Br1 90.24(3) . . ?
C40 Ni2 N1 86.83(13) . . ?
C40 Ni2 P2 91.79(10) . . ?
N1 Ni2 P2 165.58(9) . . ?
C40 Ni2 Br2 162.06(10) . . ?
N1 Ni2 Br2 92.68(8) . . ?
P2 Ni2 Br2 93.00(3) . . ?
C20 Fe1 C21 40.65(15) . . ?
C20 Fe1 C15 100.85(14) . . ?
C21 Fe1 C15 105.53(15) . . ?
C20 Fe1 C14 111.49(14) . . ?
C21 Fe1 C14 139.11(14) . . ?
C15 Fe1 C14 40.46(14) . . ?
C20 Fe1 C17 163.95(14) . . ?
C21 Fe1 C17 129.04(14) . . ?
C15 Fe1 C17 68.04(14) . . ?
C14 Fe1 C17 68.15(14) . . ?
C20 Fe1 C16 123.91(14) . . ?
C21 Fe1 C16 101.05(14) . . ?
C15 Fe1 C16 40.60(14) . . ?
C14 Fe1 C16 68.12(14) . . ?
C17 Fe1 C16 40.25(13) . . ?
C20 Fe1 C19 40.28(14) . . ?
C21 Fe1 C19 68.05(14) . . ?
C15 Fe1 C19 128.84(14) . . ?
C14 Fe1 C19 111.82(14) . . ?
C17 Fe1 C19 155.70(14) . . ?
C16 Fe1 C19 163.94(14) . . ?
C20 Fe1 C22 68.16(14) . . ?
C21 Fe1 C22 40.30(14) . . ?
C15 Fe1 C22 138.97(14) . . ?
C14 Fe1 C22 179.37(14) . . ?
C17 Fe1 C22 112.03(14) . . ?
C16 Fe1 C22 111.59(14) . . ?
C19 Fe1 C22 68.29(13) . . ?
C20 Fe1 C18 67.99(13) . . ?
C21 Fe1 C18 67.95(13) . . ?
C15 Fe1 C18 168.57(13) . . ?
C14 Fe1 C18 139.85(13) . . ?
C17 Fe1 C18 123.38(13) . . ?
C16 Fe1 C18 147.85(14) . . ?
C19 Fe1 C18 40.59(12) . . ?
C22 Fe1 C18 40.62(13) . . ?
C20 Fe1 C13 147.58(14) . . ?
C21 Fe1 C13 168.79(14) . . ?
C15 Fe1 C13 68.01(13) . . ?
C14 Fe1 C13 40.43(13) . . ?
C17 Fe1 C13 40.61(13) . . ?
C16 Fe1 C13 67.99(13) . . ?
C19 Fe1 C13 123.17(13) . . ?
C22 Fe1 C13 140.08(14) . . ?
C18 Fe1 C13 119.94(13) . . ?
C13 P1 C7 102.50(16) . . ?
C13 P1 C1 103.34(15) . . ?
C7 P1 C1 102.09(15) . . ?
C13 P1 Ni1 114.08(11) . . ?
C7 P1 Ni1 115.91(11) . . ?
C1 P1 Ni1 116.96(11) . . ?
C18 P2 C29 102.49(15) . . ?
C18 P2 C23 104.99(15) . . ?
C29 P2 C23 102.28(15) . . ?
C18 P2 Ni2 114.50(11) . . ?
C29 P2 Ni2 115.16(11) . . ?
C23 P2 Ni2 115.74(11) . . ?
C39 N1 C35 120.6(3) . . ?
C39 N1 Ni2 125.8(2) . . ?
C35 N1 Ni2 113.4(2) . . ?
C44 N2 C40 120.2(3) . . ?
C44 N2 Ni1 125.3(2) . . ?
C40 N2 Ni1 114.2(2) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 P1 121.9(3) . . ?
C2 C1 P1 118.5(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 P1 118.9(3) . . ?
C12 C7 P1 121.3(3) . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C17 106.7(3) . . ?
C14 C13 P1 124.2(3) . . ?
C17 C13 P1 126.9(3) . . ?
C14 C13 Fe1 68.47(19) . . ?
C17 C13 Fe1 68.43(19) . . ?
P1 C13 Fe1 141.30(18) . . ?
C15 C14 C13 108.6(3) . . ?
C15 C14 Fe1 69.59(19) . . ?
C13 C14 Fe1 71.10(19) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe1 C14 H14 125.2 . . ?
C14 C15 C16 108.2(3) . . ?
C14 C15 Fe1 69.95(19) . . ?
C16 C15 Fe1 70.04(19) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 H15 125.9 . . ?
Fe1 C15 H15 125.7 . . ?
C17 C16 C15 107.9(3) . . ?
C17 C16 Fe1 69.76(19) . . ?
C15 C16 Fe1 69.35(19) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Fe1 C16 H16 126.4 . . ?
C16 C17 C13 108.7(3) . . ?
C16 C17 Fe1 69.99(19) . . ?
C13 C17 Fe1 70.96(18) . . ?
C16 C17 H17 125.7 . . ?
C13 C17 H17 125.7 . . ?
Fe1 C17 H17 125.0 . . ?
C19 C18 C22 107.4(3) . . ?
C19 C18 P2 124.2(3) . . ?
C22 C18 P2 126.0(3) . . ?
C19 C18 Fe1 69.12(18) . . ?
C22 C18 Fe1 69.20(19) . . ?
P2 C18 Fe1 140.83(17) . . ?
C20 C19 C18 108.0(3) . . ?
C20 C19 Fe1 69.20(19) . . ?
C18 C19 Fe1 70.30(18) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe1 C19 H19 126.1 . . ?
C19 C20 C21 108.4(3) . . ?
C19 C20 Fe1 70.52(19) . . ?
C21 C20 Fe1 69.7(2) . . ?
C19 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
Fe1 C20 H20 125.5 . . ?
C22 C21 C20 108.5(3) . . ?
C22 C21 Fe1 70.6(2) . . ?
C20 C21 Fe1 69.6(2) . . ?
C22 C21 H21 125.7 . . ?
C20 C21 H21 125.7 . . ?
Fe1 C21 H21 125.7 . . ?
C21 C22 C18 107.7(3) . . ?
C21 C22 Fe1 69.1(2) . . ?
C18 C22 Fe1 70.19(19) . . ?
C21 C22 H22 126.1 . . ?
C18 C22 H22 126.1 . . ?
Fe1 C22 H22 126.1 . . ?
C24 C23 C28 118.9(3) . . ?
C24 C23 P2 118.8(3) . . ?
C28 C23 P2 121.4(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C34 C29 C30 119.6(3) . . ?
C34 C29 P2 119.0(3) . . ?
C30 C29 P2 121.3(3) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 119.8(3) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N1 C35 C36 118.6(3) . . ?
N1 C35 Ni1 119.9(2) . . ?
C36 C35 Ni1 121.2(3) . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 118.6(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
N1 C39 C38 122.2(3) . . ?
N1 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
N2 C40 C41 119.3(3) . . ?
N2 C40 Ni2 119.0(2) . . ?
C41 C40 Ni2 121.6(2) . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
N2 C44 C43 122.2(3) . . ?
N2 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
Cl2 C45 Cl1 113.1(3) . . ?
Cl2 C45 H45A 108.9 . . ?
Cl1 C45 H45A 108.9 . . ?
Cl2 C45 H45B 108.9 . . ?
Cl1 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
Cl3 C46 Cl4 108.7(16) . . ?
Cl3 C46 H46A 109.9 . . ?
Cl4 C46 H46A 109.9 . . ?
Cl3 C46 H46B 109.9 . . ?
Cl4 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
Cl3A C46A Cl4A 111.4(5) . . ?
Cl3A C46A H46C 109.3 . . ?
Cl4A C46A H46C 109.3 . . ?
Cl3A C46A H46D 109.3 . . ?
Cl4A C46A H46D 109.3 . . ?
H46C C46A H46D 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C6 -123.6(3) . . . . ?
C7 P1 C1 C6 -17.5(3) . . . . ?
Ni1 P1 C1 C6 110.1(3) . . . . ?
C13 P1 C1 C2 62.4(3) . . . . ?
C7 P1 C1 C2 168.6(3) . . . . ?
Ni1 P1 C1 C2 -63.8(3) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
P1 C1 C2 C3 175.0(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
P1 C1 C6 C5 -174.0(3) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C13 P1 C7 C8 -162.8(3) . . . . ?
C1 P1 C7 C8 90.4(3) . . . . ?
Ni1 P1 C7 C8 -37.9(3) . . . . ?
C13 P1 C7 C12 23.0(3) . . . . ?
C1 P1 C7 C12 -83.8(3) . . . . ?
Ni1 P1 C7 C12 147.9(2) . . . . ?
C12 C7 C8 C9 1.4(5) . . . . ?
P1 C7 C8 C9 -172.9(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C8 C7 C12 C11 -1.4(5) . . . . ?
P1 C7 C12 C11 172.8(3) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C7 P1 C13 C14 -90.3(3) . . . . ?
C1 P1 C13 C14 15.6(3) . . . . ?
Ni1 P1 C13 C14 143.6(2) . . . . ?
C7 P1 C13 C17 70.2(3) . . . . ?
C1 P1 C13 C17 176.0(3) . . . . ?
Ni1 P1 C13 C17 -56.0(3) . . . . ?
C7 P1 C13 Fe1 171.8(3) . . . . ?
C1 P1 C13 Fe1 -82.4(3) . . . . ?
Ni1 P1 C13 Fe1 45.7(3) . . . . ?
C17 C13 C14 C15 -1.8(4) . . . . ?
P1 C13 C14 C15 162.0(2) . . . . ?
Fe1 C13 C14 C15 -59.7(2) . . . . ?
C17 C13 C14 Fe1 58.0(2) . . . . ?
P1 C13 C14 Fe1 -138.3(3) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
Fe1 C14 C15 C16 -59.9(2) . . . . ?
C13 C14 C15 Fe1 60.7(2) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
Fe1 C15 C16 C17 -59.3(2) . . . . ?
C14 C15 C16 Fe1 59.8(2) . . . . ?
C15 C16 C17 C13 -1.6(4) . . . . ?
Fe1 C16 C17 C13 -60.7(2) . . . . ?
C15 C16 C17 Fe1 59.1(2) . . . . ?
C14 C13 C17 C16 2.1(4) . . . . ?
P1 C13 C17 C16 -161.1(3) . . . . ?
Fe1 C13 C17 C16 60.1(2) . . . . ?
C14 C13 C17 Fe1 -58.0(2) . . . . ?
P1 C13 C17 Fe1 138.8(3) . . . . ?
C29 P2 C18 C19 71.6(3) . . . . ?
C23 P2 C18 C19 178.2(3) . . . . ?
Ni2 P2 C18 C19 -53.8(3) . . . . ?
C29 P2 C18 C22 -88.4(3) . . . . ?
C23 P2 C18 C22 18.2(3) . . . . ?
Ni2 P2 C18 C22 146.2(3) . . . . ?
C29 P2 C18 Fe1 170.3(3) . . . . ?
C23 P2 C18 Fe1 -83.1(3) . . . . ?
Ni2 P2 C18 Fe1 44.9(3) . . . . ?
C22 C18 C19 C20 0.4(4) . . . . ?
P2 C18 C19 C20 -162.8(2) . . . . ?
Fe1 C18 C19 C20 59.2(2) . . . . ?
C22 C18 C19 Fe1 -58.8(2) . . . . ?
P2 C18 C19 Fe1 138.1(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
Fe1 C19 C20 C21 59.7(2) . . . . ?
C18 C19 C20 Fe1 -59.8(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
Fe1 C20 C21 C22 60.1(2) . . . . ?
C19 C20 C21 Fe1 -60.2(2) . . . . ?
C20 C21 C22 C18 0.3(4) . . . . ?
Fe1 C21 C22 C18 59.8(2) . . . . ?
C20 C21 C22 Fe1 -59.5(2) . . . . ?
C19 C18 C22 C21 -0.4(4) . . . . ?
P2 C18 C22 C21 162.3(2) . . . . ?
Fe1 C18 C22 C21 -59.2(2) . . . . ?
C19 C18 C22 Fe1 58.7(2) . . . . ?
P2 C18 C22 Fe1 -138.5(3) . . . . ?
C18 P2 C23 C24 61.2(3) . . . . ?
C29 P2 C23 C24 167.9(3) . . . . ?
Ni2 P2 C23 C24 -66.1(3) . . . . ?
C18 P2 C23 C28 -129.5(3) . . . . ?
C29 P2 C23 C28 -22.8(3) . . . . ?
Ni2 P2 C23 C28 103.2(3) . . . . ?
C28 C23 C24 C25 -1.4(5) . . . . ?
P2 C23 C24 C25 168.2(3) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C26 C27 C28 C23 0.0(6) . . . . ?
C24 C23 C28 C27 1.0(5) . . . . ?
P2 C23 C28 C27 -168.3(3) . . . . ?
C18 P2 C29 C34 -146.6(3) . . . . ?
C23 P2 C29 C34 104.8(3) . . . . ?
Ni2 P2 C29 C34 -21.6(3) . . . . ?
C18 P2 C29 C30 38.1(3) . . . . ?
C23 P2 C29 C30 -70.5(3) . . . . ?
Ni2 P2 C29 C30 163.1(2) . . . . ?
C34 C29 C30 C31 -0.5(5) . . . . ?
P2 C29 C30 C31 174.8(3) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C30 C29 C34 C33 1.1(5) . . . . ?
P2 C29 C34 C33 -174.3(3) . . . . ?
C32 C33 C34 C29 -0.7(6) . . . . ?
C39 N1 C35 C36 0.1(5) . . . . ?
Ni2 N1 C35 C36 175.5(2) . . . . ?
C39 N1 C35 Ni1 173.7(2) . . . . ?
Ni2 N1 C35 Ni1 -10.9(3) . . . . ?
N2 Ni1 C35 N1 -54.6(3) . . . . ?
P1 Ni1 C35 N1 111.6(3) . . . . ?
Br1 Ni1 C35 N1 -147.9(3) . . . . ?
N2 Ni1 C35 C36 118.9(3) . . . . ?
P1 Ni1 C35 C36 -75.0(3) . . . . ?
Br1 Ni1 C35 C36 25.5(6) . . . . ?
N1 C35 C36 C37 2.2(5) . . . . ?
Ni1 C35 C36 C37 -171.4(3) . . . . ?
C35 C36 C37 C38 -2.4(6) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C35 N1 C39 C38 -2.1(5) . . . . ?
Ni2 N1 C39 C38 -176.8(3) . . . . ?
C37 C38 C39 N1 1.8(6) . . . . ?
C44 N2 C40 C41 0.0(5) . . . . ?
Ni1 N2 C40 C41 174.9(2) . . . . ?
C44 N2 C40 Ni2 174.6(2) . . . . ?
Ni1 N2 C40 Ni2 -10.5(3) . . . . ?
N1 Ni2 C40 N2 -55.1(3) . . . . ?
P2 Ni2 C40 N2 110.6(2) . . . . ?
Br2 Ni2 C40 N2 -144.0(2) . . . . ?
N1 Ni2 C40 C41 119.4(3) . . . . ?
P2 Ni2 C40 C41 -75.0(3) . . . . ?
Br2 Ni2 C40 C41 30.5(5) . . . . ?
N2 C40 C41 C42 1.2(5) . . . . ?
Ni2 C40 C41 C42 -173.3(3) . . . . ?
C40 C41 C42 C43 -1.0(5) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C40 N2 C44 C43 -1.3(5) . . . . ?
Ni1 N2 C44 C43 -175.7(3) . . . . ?
C42 C43 C44 N2 1.5(5) . . . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.134


####################################################################### 
# 
# 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_nelson_megan_ni_2plus
_database_code_depnum_ccdc_archive 'CCDC 2103817'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;



#----------------------------------------------------------
#------------  COMPOUND 10  ---------------------------------
#-----------------------------------------------------------




_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 F3 Fe N Ni O3 P2 S'
_chemical_formula_weight         840.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.7001(2)
_cell_length_b                   12.7903(2)
_cell_length_c                   14.1264(2)
_cell_angle_alpha                93.421(1)
_cell_angle_beta                 114.030(1)
_cell_angle_gamma                116.413(2)
_cell_volume                     1793.83(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24102
_cell_measurement_theta_min      3.5570
_cell_measurement_theta_max      71.2640


_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    5.763
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.46946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro source tube'
_diffrn_measurement_device_type  'Oxford Diffraction Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31389
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.585
_diffrn_reflns_theta_max         71.401
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6934
_reflns_number_gt                6767
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WINGX'
_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)+(0.0367P)²+1.3898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6934
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 -0.28010(3) 0.36940(3) 0.08784(2) 0.01524(8) Uani 1 1 d . . . . .
Fe1 Fe 0.12489(3) 0.56107(2) 0.28945(2) 0.01409(7) Uani 1 1 d . . . . .
P1 P -0.15260(4) 0.56725(4) 0.14426(4) 0.01583(10) Uani 1 1 d . . . . .
P2 P -0.16957(4) 0.30294(4) 0.20615(3) 0.01402(9) Uani 1 1 d . . . . .
S1 S 0.24793(5) 0.08086(4) 0.35541(4) 0.02688(11) Uani 1 1 d . . . . .
F1 F 0.48316(13) 0.27362(12) 0.41533(12) 0.0440(3) Uani 1 1 d . . . . .
F2 F 0.42376(15) 0.25875(15) 0.53871(11) 0.0537(4) Uani 1 1 d . . . . .
F3 F 0.33287(18) 0.31330(14) 0.40423(15) 0.0632(5) Uani 1 1 d . . . . .
O1 O 0.3141(2) 0.01452(16) 0.40086(16) 0.0570(5) Uani 1 1 d . . . . .
O2 O 0.22089(15) 0.07775(14) 0.24665(12) 0.0342(3) Uani 1 1 d . . . . .
O3 O 0.14376(18) 0.06264(19) 0.37952(17) 0.0640(6) Uani 1 1 d . . . . .
N1 N -0.41560(16) 0.33323(15) -0.04982(13) 0.0171(4) Uani 0.49(2) 1 d . . P A 1
C35A C -0.41560(16) 0.33323(15) -0.04982(13) 0.0171(4) Uani 0.51(2) 1 d . . P A
2
C1 C 0.01820(18) 0.61752(16) 0.17853(14) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.14328(19) 0.72229(17) 0.26038(15) 0.0213(4) Uani 1 1 d . . . . .
H2 H 0.152881 0.786975 0.306335 0.026 Uiso 1 1 calc R U . . .
C3 C 0.24958(19) 0.71121(18) 0.25980(16) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.342858 0.767751 0.305550 0.029 Uiso 1 1 calc R U . . .
C4 C 0.19342(19) 0.60172(19) 0.17959(16) 0.0235(4) Uani 1 1 d . . . . .
H4 H 0.242496 0.572681 0.162506 0.028 Uiso 1 1 calc R U . . .
C5 C 0.05073(18) 0.54300(17) 0.12921(15) 0.0194(4) Uani 1 1 d . . . . .
H5 H -0.011942 0.467838 0.072920 0.023 Uiso 1 1 calc R U . . .
C6 C 0.00221(17) 0.40624(15) 0.31036(14) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.04922(17) 0.51168(16) 0.39297(14) 0.0162(3) Uani 1 1 d . . . . .
H7 H -0.005613 0.535817 0.405961 0.019 Uiso 1 1 calc R U . . .
C8 C 0.19220(18) 0.57374(16) 0.45199(14) 0.0185(4) Uani 1 1 d . . . . .
H8 H 0.249300 0.646248 0.511333 0.022 Uiso 1 1 calc R U . . .
C9 C 0.23455(18) 0.50820(16) 0.40654(14) 0.0188(4) Uani 1 1 d . . . . .
H9 H 0.325059 0.529958 0.430037 0.023 Uiso 1 1 calc R U . . .
C10 C 0.11892(17) 0.40485(16) 0.32023(14) 0.0171(3) Uani 1 1 d . . . . .
H10 H 0.118585 0.345147 0.276556 0.021 Uiso 1 1 calc R U . . .
C11 C -0.21188(17) 0.63404(15) 0.03889(14) 0.0164(3) Uani 1 1 d . . . . .
C12 C -0.14851(19) 0.67798(17) -0.02215(15) 0.0208(4) Uani 1 1 d . . . . .
H12 H -0.066266 0.681389 -0.004786 0.025 Uiso 1 1 calc R U . . .
C13 C -0.2051(2) 0.71709(18) -0.10878(16) 0.0245(4) Uani 1 1 d . . . . .
H13 H -0.160970 0.747787 -0.149898 0.029 Uiso 1 1 calc R U . . .
C14 C -0.3258(2) 0.71131(18) -0.13515(15) 0.0236(4) Uani 1 1 d . . . . .
H14 H -0.365164 0.736713 -0.194975 0.028 Uiso 1 1 calc R U . . .
C15 C -0.38879(19) 0.66839(18) -0.07394(16) 0.0241(4) Uani 1 1 d . . . . .
H15 H -0.471077 0.664989 -0.091564 0.029 Uiso 1 1 calc R U . . .
C16 C -0.33222(19) 0.63027(17) 0.01308(16) 0.0213(4) Uani 1 1 d . . . . .
H16 H -0.375499 0.601567 0.055148 0.026 Uiso 1 1 calc R U . . .
C17 C -0.15180(18) 0.64155(18) 0.25833(15) 0.0198(4) Uani 1 1 d . . . . .
C18 C -0.2261(2) 0.5705(2) 0.30439(17) 0.0268(4) Uani 1 1 d . . . . .
H18 H -0.276068 0.483985 0.276340 0.032 Uiso 1 1 calc R U . . .
C19 C -0.2271(2) 0.6263(2) 0.39135(18) 0.0339(5) Uani 1 1 d . . . . .
H19 H -0.279316 0.577967 0.421571 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1520(2) 0.7523(2) 0.43399(16) 0.0341(5) Uani 1 1 d . . . . .
H20 H -0.150293 0.790052 0.495014 0.041 Uiso 1 1 calc R U . . .
C21 C -0.0792(2) 0.8235(2) 0.38772(17) 0.0312(5) Uani 1 1 d . . . . .
H21 H -0.028521 0.909991 0.416608 0.037 Uiso 1 1 calc R U . . .
C22 C -0.08037(19) 0.76857(19) 0.29923(16) 0.0243(4) Uani 1 1 d . . . . .
H22 H -0.032409 0.817566 0.266472 0.029 Uiso 1 1 calc R U . . .
C23 C -0.25263(17) 0.22228(15) 0.28005(14) 0.0165(3) Uani 1 1 d . . . . .
C24 C -0.39105(18) 0.17367(16) 0.23732(15) 0.0194(4) Uani 1 1 d . . . . .
H24 H -0.439935 0.185741 0.171687 0.023 Uiso 1 1 calc R U . . .
C25 C -0.45758(19) 0.10793(17) 0.29006(16) 0.0227(4) Uani 1 1 d . . . . .
H25 H -0.551427 0.075688 0.260748 0.027 Uiso 1 1 calc R U . . .
C26 C -0.3865(2) 0.08943(17) 0.38587(16) 0.0236(4) Uani 1 1 d . . . . .
H26 H -0.432004 0.043736 0.421588 0.028 Uiso 1 1 calc R U . . .
C27 C -0.24915(19) 0.13766(17) 0.42929(15) 0.0221(4) Uani 1 1 d . . . . .
H27 H -0.200945 0.124481 0.494483 0.027 Uiso 1 1 calc R U . . .
C28 C -0.18183(18) 0.20518(16) 0.37774(15) 0.0194(4) Uani 1 1 d . . . . .
H28 H -0.087382 0.239884 0.408910 0.023 Uiso 1 1 calc R U . . .
C29 C -0.15638(17) 0.19182(16) 0.13121(15) 0.0178(3) Uani 1 1 d . . . . .
C30 C -0.18918(18) 0.18214(18) 0.02271(16) 0.0231(4) Uani 1 1 d . . . . .
H30 H -0.218596 0.232986 -0.011493 0.028 Uiso 1 1 calc R U . . .
C31 C -0.1793(2) 0.0989(2) -0.03573(18) 0.0307(5) Uani 1 1 d . . . . .
H31 H -0.201699 0.093027 -0.109501 0.037 Uiso 1 1 calc R U . . .
C32 C -0.1367(2) 0.02498(19) 0.01365(19) 0.0342(5) Uani 1 1 d . . . . .
H32 H -0.130913 -0.032548 -0.026585 0.041 Uiso 1 1 calc R U . . .
C33 C -0.1023(2) 0.03392(18) 0.1218(2) 0.0329(5) Uani 1 1 d . . . . .
H33 H -0.072265 -0.016877 0.155302 0.040 Uiso 1 1 calc R U . . .
C34 C -0.11174(19) 0.11714(17) 0.18127(17) 0.0240(4) Uani 1 1 d . . . . .
H34 H -0.088082 0.123288 0.255262 0.029 Uiso 1 1 calc R U . . .
C35 C -0.43575(17) 0.23220(15) -0.02377(14) 0.0207(4) Uani 0.49(2) 1 d . . P A
1
N1A N -0.43575(17) 0.23220(15) -0.02377(14) 0.0207(4) Uani 0.51(2) 1 d . . P A
2
C36 C -0.5351(2) 0.11963(18) -0.09371(17) 0.0303(4) Uani 1 1 d . . . . .
H36 H -0.549303 0.047527 -0.072445 0.036 Uiso 1 1 calc R U . A 1
C37 C -0.6149(2) 0.1154(2) -0.19783(17) 0.0327(5) Uani 1 1 d . . . . .
H37 H -0.685657 0.038742 -0.250008 0.039 Uiso 1 1 calc R U . . .
C38 C -0.5923(2) 0.2223(2) -0.22643(16) 0.0291(4) Uani 1 1 d . . . . .
H38 H -0.646451 0.218105 -0.298465 0.035 Uiso 1 1 calc R U . . .
C39 C -0.49131(19) 0.33505(19) -0.15086(15) 0.0236(4) Uani 1 1 d . . . . .
H39 H -0.475611 0.409342 -0.168266 0.028 Uiso 1 1 calc R U . A 1
C40 C 0.3791(2) 0.23831(19) 0.43293(17) 0.0300(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C35A 1.8481(16) . ?
Ni1 N1 1.8481(16) . ?
Ni1 N1A 1.8757(17) . ?
Ni1 C35 1.8757(17) . ?
Ni1 P1 2.1735(5) . ?
Ni1 P2 2.1924(5) . ?
Fe1 C5 2.0180(18) . ?
Fe1 C1 2.0220(17) . ?
Fe1 C6 2.0338(17) . ?
Fe1 C7 2.0435(17) . ?
Fe1 C10 2.0452(17) . ?
Fe1 C2 2.0558(18) . ?
Fe1 C9 2.0562(17) . ?
Fe1 C4 2.0566(18) . ?
Fe1 C8 2.0646(18) . ?
Fe1 C3 2.0740(19) . ?
P1 C1 1.7944(18) . ?
P1 C17 1.8152(18) . ?
P1 C11 1.8230(17) . ?
P2 C6 1.8055(18) . ?
P2 C23 1.8233(18) . ?
P2 C29 1.8291(18) . ?
S1 O3 1.4223(17) . ?
S1 O2 1.4250(15) . ?
S1 O1 1.4485(19) . ?
S1 C40 1.815(2) . ?
F1 C40 1.328(2) . ?
F2 C40 1.324(3) . ?
F3 C40 1.335(3) . ?
N1 C35 1.308(2) . ?
N1 C39 1.367(2) . ?
C35A N1A 1.308(2) . ?
C35A C39 1.367(2) . ?
C1 C5 1.439(3) . ?
C1 C2 1.443(3) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.437(2) . ?
C6 C10 1.440(2) . ?
C7 C8 1.424(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.388(2) . ?
C11 C16 1.396(2) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.395(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.400(2) . ?
C23 C28 1.400(2) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.396(3) . ?
C29 C34 1.403(3) . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.356(3) . ?
N1A C36 1.356(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 H39 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
C35A Ni1 N1A 41.11(7) . . ?
N1 Ni1 C35 41.11(7) . . ?
C35A Ni1 P1 105.60(5) . . ?
N1 Ni1 P1 105.60(5) . . ?
N1A Ni1 P1 146.68(5) . . ?
C35 Ni1 P1 146.68(5) . . ?
C35A Ni1 P2 147.15(5) . . ?
N1 Ni1 P2 147.15(5) . . ?
N1A Ni1 P2 107.38(5) . . ?
C35 Ni1 P2 107.38(5) . . ?
P1 Ni1 P2 105.62(2) . . ?
C5 Fe1 C1 41.73(7) . . ?
C5 Fe1 C6 108.76(7) . . ?
C1 Fe1 C6 111.45(7) . . ?
C5 Fe1 C7 136.93(7) . . ?
C1 Fe1 C7 110.48(7) . . ?
C6 Fe1 C7 41.28(7) . . ?
C5 Fe1 C10 110.76(7) . . ?
C1 Fe1 C10 141.03(7) . . ?
C6 Fe1 C10 41.33(7) . . ?
C7 Fe1 C10 68.95(7) . . ?
C5 Fe1 C2 69.52(8) . . ?
C1 Fe1 C2 41.43(7) . . ?
C6 Fe1 C2 142.28(7) . . ?
C7 Fe1 C2 113.51(7) . . ?
C10 Fe1 C2 176.34(7) . . ?
C5 Fe1 C9 140.25(7) . . ?
C1 Fe1 C9 177.96(7) . . ?
C6 Fe1 C9 68.90(7) . . ?
C7 Fe1 C9 68.36(7) . . ?
C10 Fe1 C9 40.47(7) . . ?
C2 Fe1 C9 137.17(7) . . ?
C5 Fe1 C4 40.92(7) . . ?
C1 Fe1 C4 69.21(7) . . ?
C6 Fe1 C4 135.81(8) . . ?
C7 Fe1 C4 176.97(7) . . ?
C10 Fe1 C4 109.28(7) . . ?
C2 Fe1 C4 68.39(8) . . ?
C9 Fe1 C4 112.04(7) . . ?
C5 Fe1 C8 177.42(7) . . ?
C1 Fe1 C8 137.69(7) . . ?
C6 Fe1 C8 68.88(7) . . ?
C7 Fe1 C8 40.56(7) . . ?
C10 Fe1 C8 68.26(7) . . ?
C2 Fe1 C8 111.62(7) . . ?
C9 Fe1 C8 40.37(7) . . ?
C4 Fe1 C8 141.55(7) . . ?
C5 Fe1 C3 68.52(8) . . ?
C1 Fe1 C3 68.71(7) . . ?
C6 Fe1 C3 175.97(7) . . ?
C7 Fe1 C3 142.71(8) . . ?
C10 Fe1 C3 136.17(7) . . ?
C2 Fe1 C3 40.28(7) . . ?
C9 Fe1 C3 111.10(7) . . ?
C4 Fe1 C3 40.22(8) . . ?
C8 Fe1 C3 113.90(8) . . ?
C1 P1 C17 108.28(9) . . ?
C1 P1 C11 106.29(8) . . ?
C17 P1 C11 103.59(8) . . ?
C1 P1 Ni1 112.51(6) . . ?
C17 P1 Ni1 114.81(6) . . ?
C11 P1 Ni1 110.67(6) . . ?
C6 P2 C23 103.94(8) . . ?
C6 P2 C29 102.97(8) . . ?
C23 P2 C29 105.80(8) . . ?
C6 P2 Ni1 120.62(6) . . ?
C23 P2 Ni1 114.59(6) . . ?
C29 P2 Ni1 107.47(6) . . ?
O3 S1 O2 116.97(12) . . ?
O3 S1 O1 114.43(14) . . ?
O2 S1 O1 113.31(11) . . ?
O3 S1 C40 103.63(10) . . ?
O2 S1 C40 103.76(10) . . ?
O1 S1 C40 102.35(11) . . ?
C35 N1 C39 123.04(17) . . ?
C35 N1 Ni1 70.58(10) . . ?
C39 N1 Ni1 165.07(15) . . ?
N1A C35A C39 123.04(17) . . ?
N1A C35A Ni1 70.58(10) . . ?
C39 C35A Ni1 165.07(15) . . ?
C5 C1 C2 107.43(15) . . ?
C5 C1 P1 121.16(14) . . ?
C2 C1 P1 131.11(14) . . ?
C5 C1 Fe1 68.99(10) . . ?
C2 C1 Fe1 70.54(10) . . ?
P1 C1 Fe1 120.70(9) . . ?
C3 C2 C1 107.61(17) . . ?
C3 C2 Fe1 70.55(11) . . ?
C1 C2 Fe1 68.03(10) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 126.8 . . ?
C4 C3 C2 108.80(17) . . ?
C4 C3 Fe1 69.23(11) . . ?
C2 C3 Fe1 69.17(10) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe1 C3 H3 127.6 . . ?
C3 C4 C5 108.16(17) . . ?
C3 C4 Fe1 70.55(11) . . ?
C5 C4 Fe1 68.09(10) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 108.00(17) . . ?
C4 C5 Fe1 71.00(11) . . ?
C1 C5 Fe1 69.29(10) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 125.3 . . ?
C7 C6 C10 107.12(15) . . ?
C7 C6 P2 126.33(13) . . ?
C10 C6 P2 126.33(13) . . ?
C7 C6 Fe1 69.72(10) . . ?
C10 C6 Fe1 69.76(10) . . ?
P2 C6 Fe1 121.54(9) . . ?
C8 C7 C6 108.20(15) . . ?
C8 C7 Fe1 70.52(10) . . ?
C6 C7 Fe1 69.00(10) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.05(16) . . ?
C9 C8 Fe1 69.50(10) . . ?
C7 C8 Fe1 68.92(10) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 127.2 . . ?
C10 C9 C8 108.53(15) . . ?
C10 C9 Fe1 69.34(10) . . ?
C8 C9 Fe1 70.13(10) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 108.09(15) . . ?
C9 C10 Fe1 70.18(10) . . ?
C6 C10 Fe1 68.91(9) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.5 . . ?
C12 C11 C16 119.38(16) . . ?
C12 C11 P1 122.43(13) . . ?
C16 C11 P1 117.94(13) . . ?
C11 C12 C13 120.22(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.16(17) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.75(17) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.33(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.14(17) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 119.47(18) . . ?
C22 C17 P1 121.06(14) . . ?
C18 C17 P1 119.46(15) . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.10(19) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.15(19) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 118.92(16) . . ?
C24 C23 P2 119.49(14) . . ?
C28 C23 P2 121.57(13) . . ?
C25 C24 C23 120.59(17) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.88(17) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.05(17) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.25(17) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.28(17) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 119.20(17) . . ?
C30 C29 P2 119.60(14) . . ?
C34 C29 P2 121.19(14) . . ?
C31 C30 C29 120.67(19) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.49(18) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 119.60(19) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
N1 C35 C36 123.24(17) . . ?
N1 C35 Ni1 68.32(10) . . ?
C36 C35 Ni1 167.44(15) . . ?
C35A N1A C36 123.24(17) . . ?
C35A N1A Ni1 68.32(10) . . ?
C36 N1A Ni1 167.44(15) . . ?
N1A C36 C37 116.45(19) . . ?
C35 C36 C37 116.45(19) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 H36 121.8 . . ?
C36 C37 C38 120.50(19) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.59(18) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C35A C39 C38 116.15(18) . . ?
N1 C39 C38 116.15(18) . . ?
N1 C39 H39 121.9 . . ?
C38 C39 H39 121.9 . . ?
F2 C40 F1 108.36(18) . . ?
F2 C40 F3 106.11(18) . . ?
F1 C40 F3 106.51(19) . . ?
F2 C40 S1 113.09(16) . . ?
F1 C40 S1 111.90(14) . . ?
F3 C40 S1 110.49(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Ni1 N1 C35 -178.17(9) . . . . ?
P2 Ni1 N1 C35 20.40(15) . . . . ?
C35 Ni1 N1 C39 -157.1(6) . . . . ?
P1 Ni1 N1 C39 24.7(5) . . . . ?
P2 Ni1 N1 C39 -136.7(5) . . . . ?
P1 Ni1 C35A N1A -178.17(9) . . . . ?
P2 Ni1 C35A N1A 20.40(15) . . . . ?
N1A Ni1 C35A C39 -157.1(6) . . . . ?
P1 Ni1 C35A C39 24.7(5) . . . . ?
P2 Ni1 C35A C39 -136.7(5) . . . . ?
C17 P1 C1 C5 154.03(14) . . . . ?
C11 P1 C1 C5 -95.21(15) . . . . ?
Ni1 P1 C1 C5 26.07(16) . . . . ?
C17 P1 C1 C2 -18.82(19) . . . . ?
C11 P1 C1 C2 91.94(18) . . . . ?
Ni1 P1 C1 C2 -146.78(15) . . . . ?
C17 P1 C1 Fe1 71.41(12) . . . . ?
C11 P1 C1 Fe1 -177.84(10) . . . . ?
Ni1 P1 C1 Fe1 -56.56(11) . . . . ?
C5 C1 C2 C3 0.3(2) . . . . ?
P1 C1 C2 C3 173.91(14) . . . . ?
Fe1 C1 C2 C3 59.69(12) . . . . ?
C5 C1 C2 Fe1 -59.36(12) . . . . ?
P1 C1 C2 Fe1 114.22(16) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
Fe1 C2 C3 C4 57.97(13) . . . . ?
C1 C2 C3 Fe1 -58.11(12) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
Fe1 C3 C4 C5 57.83(13) . . . . ?
C2 C3 C4 Fe1 -57.94(13) . . . . ?
C3 C4 C5 C1 0.3(2) . . . . ?
Fe1 C4 C5 C1 59.66(12) . . . . ?
C3 C4 C5 Fe1 -59.36(13) . . . . ?
C2 C1 C5 C4 -0.4(2) . . . . ?
P1 C1 C5 C4 -174.74(13) . . . . ?
Fe1 C1 C5 C4 -60.74(12) . . . . ?
C2 C1 C5 Fe1 60.35(12) . . . . ?
P1 C1 C5 Fe1 -114.01(12) . . . . ?
C23 P2 C6 C7 -69.63(16) . . . . ?
C29 P2 C6 C7 -179.82(15) . . . . ?
Ni1 P2 C6 C7 60.55(17) . . . . ?
C23 P2 C6 C10 116.44(15) . . . . ?
C29 P2 C6 C10 6.25(17) . . . . ?
Ni1 P2 C6 C10 -113.38(14) . . . . ?
C23 P2 C6 Fe1 -156.57(9) . . . . ?
C29 P2 C6 Fe1 93.24(11) . . . . ?
Ni1 P2 C6 Fe1 -26.39(12) . . . . ?
C10 C6 C7 C8 0.17(19) . . . . ?
P2 C6 C7 C8 -174.71(13) . . . . ?
Fe1 C6 C7 C8 -59.84(12) . . . . ?
C10 C6 C7 Fe1 60.02(12) . . . . ?
P2 C6 C7 Fe1 -114.87(14) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
Fe1 C7 C8 C9 -58.64(12) . . . . ?
C6 C7 C8 Fe1 58.90(12) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
Fe1 C8 C9 C10 -58.89(12) . . . . ?
C7 C8 C9 Fe1 58.28(12) . . . . ?
C8 C9 C10 C6 0.7(2) . . . . ?
Fe1 C9 C10 C6 -58.66(12) . . . . ?
C8 C9 C10 Fe1 59.37(12) . . . . ?
C7 C6 C10 C9 -0.54(19) . . . . ?
P2 C6 C10 C9 174.35(13) . . . . ?
Fe1 C6 C10 C9 59.45(12) . . . . ?
C7 C6 C10 Fe1 -60.00(11) . . . . ?
P2 C6 C10 Fe1 114.89(14) . . . . ?
C1 P1 C11 C12 18.69(17) . . . . ?
C17 P1 C11 C12 132.69(15) . . . . ?
Ni1 P1 C11 C12 -103.77(15) . . . . ?
C1 P1 C11 C16 -167.12(14) . . . . ?
C17 P1 C11 C16 -53.11(16) . . . . ?
Ni1 P1 C11 C16 70.43(15) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
P1 C11 C12 C13 173.66(15) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
P1 C11 C16 C15 -173.37(15) . . . . ?
C1 P1 C17 C22 56.91(17) . . . . ?
C11 P1 C17 C22 -55.66(17) . . . . ?
Ni1 P1 C17 C22 -176.45(13) . . . . ?
C1 P1 C17 C18 -124.44(15) . . . . ?
C11 P1 C17 C18 122.99(15) . . . . ?
Ni1 P1 C17 C18 2.21(17) . . . . ?
C22 C17 C18 C19 -0.9(3) . . . . ?
P1 C17 C18 C19 -179.57(15) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 C19 C20 C21 2.2(3) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C21 C22 C17 -1.7(3) . . . . ?
C18 C17 C22 C21 2.4(3) . . . . ?
P1 C17 C22 C21 -178.90(14) . . . . ?
C6 P2 C23 C24 153.84(14) . . . . ?
C29 P2 C23 C24 -98.06(15) . . . . ?
Ni1 P2 C23 C24 20.14(16) . . . . ?
C6 P2 C23 C28 -27.62(16) . . . . ?
C29 P2 C23 C28 80.48(16) . . . . ?
Ni1 P2 C23 C28 -161.31(13) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
P2 C23 C24 C25 177.62(14) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C23 -1.7(3) . . . . ?
C24 C23 C28 C27 2.0(3) . . . . ?
P2 C23 C28 C27 -176.53(14) . . . . ?
C6 P2 C29 C30 -116.14(15) . . . . ?
C23 P2 C29 C30 135.07(15) . . . . ?
Ni1 P2 C29 C30 12.21(15) . . . . ?
C6 P2 C29 C34 62.84(16) . . . . ?
C23 P2 C29 C34 -45.96(17) . . . . ?
Ni1 P2 C29 C34 -168.81(13) . . . . ?
C34 C29 C30 C31 0.6(3) . . . . ?
P2 C29 C30 C31 179.64(14) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C29 0.1(3) . . . . ?
C30 C29 C34 C33 -0.7(3) . . . . ?
P2 C29 C34 C33 -179.68(15) . . . . ?
C39 N1 C35 C36 -1.3(3) . . . . ?
Ni1 N1 C35 C36 -174.4(2) . . . . ?
C39 N1 C35 Ni1 173.14(18) . . . . ?
P1 Ni1 C35 N1 3.21(16) . . . . ?
P2 Ni1 C35 N1 -168.57(9) . . . . ?
N1 Ni1 C35 C36 158.1(8) . . . . ?
P1 Ni1 C35 C36 161.3(7) . . . . ?
P2 Ni1 C35 C36 -10.5(7) . . . . ?
C39 C35A N1A C36 -1.3(3) . . . . ?
Ni1 C35A N1A C36 -174.4(2) . . . . ?
C39 C35A N1A Ni1 173.14(18) . . . . ?
P1 Ni1 N1A C35A 3.21(16) . . . . ?
P2 Ni1 N1A C35A -168.57(9) . . . . ?
C35A Ni1 N1A C36 158.1(8) . . . . ?
P1 Ni1 N1A C36 161.3(7) . . . . ?
P2 Ni1 N1A C36 -10.5(7) . . . . ?
C35A N1A C36 C37 1.6(3) . . . . ?
Ni1 N1A C36 C37 -153.9(6) . . . . ?
N1 C35 C36 C37 1.6(3) . . . . ?
Ni1 C35 C36 C37 -153.9(6) . . . . ?
N1A C36 C37 C38 -0.3(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
N1A C35A C39 C38 -0.4(3) . . . . ?
Ni1 C35A C39 C38 153.7(5) . . . . ?
C35 N1 C39 C38 -0.4(3) . . . . ?
Ni1 N1 C39 C38 153.7(5) . . . . ?
C37 C38 C39 C35A 1.6(3) . . . . ?
C37 C38 C39 N1 1.6(3) . . . . ?
O3 S1 C40 F2 60.65(19) . . . . ?
O2 S1 C40 F2 -176.68(15) . . . . ?
O1 S1 C40 F2 -58.60(18) . . . . ?
O3 S1 C40 F1 -176.64(18) . . . . ?
O2 S1 C40 F1 -53.96(18) . . . . ?
O1 S1 C40 F1 64.11(19) . . . . ?
O3 S1 C40 F3 -58.1(2) . . . . ?
O2 S1 C40 F3 64.55(17) . . . . ?
O1 S1 C40 F3 -177.38(17) . . . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.054




#===END








####################################################################### 
# 
# 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_1clquin_nidimer
_database_code_depnum_ccdc_archive 'CCDC 2103816'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 Cl2 Fe N2 Ni2 P2'
_chemical_formula_weight         998.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.0991(3)
_cell_length_b                   10.33270(10)
_cell_length_c                   18.9251(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.3800(10)
_cell_angle_gamma                90
_cell_volume                     4333.63(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18200
_cell_measurement_theta_min      2.4150
_cell_measurement_theta_max      72.5400

_exptl_crystal_description       'plate fragment'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    5.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.37498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microsource tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32177
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.989
_diffrn_reflns_theta_max         72.764
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4296
_reflns_number_gt                4059
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WINGX'
_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)+(0.0683P)²+7.4687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4296
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.43688(2) 0.81440(4) 0.76453(2) 0.01785(13) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.40314(5) 0.750000 0.01968(15) Uani 1 2 d S T P . .
P1 P 0.38604(3) 0.65892(6) 0.69617(3) 0.01851(15) Uani 1 1 d . . . . .
Cl1 Cl 0.40952(2) 0.74328(6) 0.86217(3) 0.02207(14) Uani 1 1 d . . . . .
N1 N 0.50134(9) 0.9211(2) 0.67379(11) 0.0194(4) Uani 1 1 d . . . . .
C1 C 0.44627(11) 0.9093(2) 0.68267(13) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.51107(11) 0.9939(2) 0.61704(14) 0.0226(5) Uani 1 1 d . . . . .
H2 H 0.550893 0.999431 0.612407 0.027 Uiso 1 1 calc R U . . .
C3 C 0.46609(12) 1.0579(3) 0.56755(14) 0.0249(5) Uani 1 1 d . . . . .
H3 H 0.474415 1.107452 0.529261 0.030 Uiso 1 1 calc R U . . .
C4 C 0.40656(11) 1.0496(2) 0.57398(13) 0.0236(5) Uani 1 1 d . . . . .
C5 C 0.35731(13) 1.1143(3) 0.52450(15) 0.0311(6) Uani 1 1 d . . . . .
H5 H 0.363588 1.164012 0.485065 0.037 Uiso 1 1 calc R U . . .
C6 C 0.30095(13) 1.1050(3) 0.53371(16) 0.0342(6) Uani 1 1 d . . . . .
H6 H 0.267897 1.145426 0.499237 0.041 Uiso 1 1 calc R U . . .
C7 C 0.29105(12) 1.0365(3) 0.59327(16) 0.0315(6) Uani 1 1 d . . . . .
H7 H 0.251900 1.034402 0.600198 0.038 Uiso 1 1 calc R U . . .
C8 C 0.33788(11) 0.9728(3) 0.64151(15) 0.0257(5) Uani 1 1 d . . . . .
H8 H 0.330810 0.925807 0.681428 0.031 Uiso 1 1 calc R U . . .
C9 C 0.39665(11) 0.9762(2) 0.63244(13) 0.0218(5) Uani 1 1 d . . . . .
C10 C 0.41755(10) 0.5003(2) 0.72531(14) 0.0210(5) Uani 1 1 d . . . . .
C11 C 0.41492(11) 0.3909(3) 0.67769(16) 0.0267(5) Uani 1 1 d . . . . .
H11 H 0.405610 0.393548 0.625506 0.032 Uiso 1 1 calc R U . . .
C12 C 0.42861(12) 0.2782(3) 0.72200(17) 0.0293(6) Uani 1 1 d . . . . .
H12 H 0.429639 0.192281 0.704580 0.035 Uiso 1 1 calc R U . . .
C13 C 0.44056(12) 0.3160(3) 0.79714(16) 0.0277(6) Uani 1 1 d . . . . .
H13 H 0.451101 0.259497 0.838381 0.033 Uiso 1 1 calc R U . . .
C14 C 0.43405(11) 0.4523(3) 0.79998(14) 0.0233(5) Uani 1 1 d . . . . .
H14 H 0.439565 0.502956 0.843281 0.028 Uiso 1 1 calc R U . . .
C15 C 0.38274(11) 0.6621(2) 0.59894(13) 0.0209(5) Uani 1 1 d . . . . .
C16 C 0.43730(11) 0.6510(3) 0.58059(14) 0.0245(5) Uani 1 1 d . . . . .
H16 H 0.473928 0.638060 0.618300 0.029 Uiso 1 1 calc R U . . .
C17 C 0.43802(12) 0.6587(3) 0.50803(16) 0.0317(6) Uani 1 1 d . . . . .
H17 H 0.475030 0.649678 0.495908 0.038 Uiso 1 1 calc R U . . .
C18 C 0.38499(14) 0.6794(3) 0.45291(16) 0.0358(7) Uani 1 1 d . . . . .
H18 H 0.385564 0.684485 0.402987 0.043 Uiso 1 1 calc R U . . .
C19 C 0.33132(13) 0.6926(3) 0.47053(15) 0.0327(6) Uani 1 1 d . . . . .
H19 H 0.295051 0.708079 0.432651 0.039 Uiso 1 1 calc R U . . .
C20 C 0.32983(12) 0.6836(3) 0.54308(15) 0.0265(5) Uani 1 1 d . . . . .
H20 H 0.292573 0.692030 0.554635 0.032 Uiso 1 1 calc R U . . .
C21 C 0.30735(11) 0.6342(3) 0.69618(13) 0.0217(5) Uani 1 1 d . . . . .
C22 C 0.27883(11) 0.7208(3) 0.73144(14) 0.0246(5) Uani 1 1 d . . . . .
H22 H 0.300400 0.793612 0.756248 0.030 Uiso 1 1 calc R U . . .
C23 C 0.21904(12) 0.7023(3) 0.73090(15) 0.0279(6) Uani 1 1 d . . . . .
H23 H 0.199791 0.762785 0.754609 0.034 Uiso 1 1 calc R U . . .
C24 C 0.18783(11) 0.5958(3) 0.69580(15) 0.0299(6) Uani 1 1 d . . . . .
H24 H 0.147183 0.582195 0.695943 0.036 Uiso 1 1 calc R U . . .
C25 C 0.21577(12) 0.5083(3) 0.66023(15) 0.0283(6) Uani 1 1 d . . . . .
H25 H 0.194038 0.435435 0.635700 0.034 Uiso 1 1 calc R U . . .
C26 C 0.27498(11) 0.5269(3) 0.66045(14) 0.0253(5) Uani 1 1 d . . . . .
H26 H 0.293879 0.466591 0.636215 0.030 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 C1 1.897(2) . ?
Ni1 N1 1.917(2) 2_656 ?
Ni1 P1 2.1855(7) . ?
Ni1 Cl1 2.2389(7) . ?
Fe1 C12 2.043(3) . ?
Fe1 C12 2.043(3) 2_656 ?
Fe1 C13 2.045(2) 2_656 ?
Fe1 C13 2.045(3) . ?
Fe1 C11 2.058(3) . ?
Fe1 C11 2.058(3) 2_656 ?
Fe1 C14 2.070(2) 2_656 ?
Fe1 C14 2.070(2) . ?
Fe1 C10 2.086(2) 2_656 ?
Fe1 C10 2.086(2) . ?
P1 C10 1.815(3) . ?
P1 C15 1.820(2) . ?
P1 C21 1.836(2) . ?
N1 C1 1.335(3) . ?
N1 C2 1.381(3) . ?
C1 C9 1.442(3) . ?
C2 C3 1.359(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.413(4) . ?
C4 C5 1.420(4) . ?
C5 C6 1.365(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.436(4) . ?
C10 C14 1.444(4) . ?
C11 C12 1.417(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.425(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.390(3) . ?
C15 C16 1.403(3) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 H26 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
C1 Ni1 N1 87.89(9) . 2_656 ?
C1 Ni1 P1 93.59(7) . . ?
N1 Ni1 P1 165.15(7) 2_656 . ?
C1 Ni1 Cl1 165.38(8) . . ?
N1 Ni1 Cl1 91.21(6) 2_656 . ?
P1 Ni1 Cl1 91.01(3) . . ?
C12 Fe1 C12 101.64(16) . 2_656 ?
C12 Fe1 C13 101.59(11) . 2_656 ?
C12 Fe1 C13 40.79(12) 2_656 2_656 ?
C12 Fe1 C13 40.79(12) . . ?
C12 Fe1 C13 101.59(11) 2_656 . ?
C13 Fe1 C13 127.77(15) 2_656 . ?
C12 Fe1 C11 40.43(11) . . ?
C12 Fe1 C11 133.10(11) 2_656 . ?
C13 Fe1 C11 108.39(11) 2_656 . ?
C13 Fe1 C11 68.29(11) . . ?
C12 Fe1 C11 133.10(11) . 2_656 ?
C12 Fe1 C11 40.43(11) 2_656 2_656 ?
C13 Fe1 C11 68.29(11) 2_656 2_656 ?
C13 Fe1 C11 108.40(11) . 2_656 ?
C11 Fe1 C11 172.93(16) . 2_656 ?
C12 Fe1 C14 132.90(11) . 2_656 ?
C12 Fe1 C14 68.25(10) 2_656 2_656 ?
C13 Fe1 C14 40.34(10) 2_656 2_656 ?
C13 Fe1 C14 168.06(11) . 2_656 ?
C11 Fe1 C14 113.52(10) . 2_656 ?
C11 Fe1 C14 68.36(10) 2_656 2_656 ?
C12 Fe1 C14 68.25(10) . . ?
C12 Fe1 C14 132.90(11) 2_656 . ?
C13 Fe1 C14 168.06(11) 2_656 . ?
C13 Fe1 C14 40.33(10) . . ?
C11 Fe1 C14 68.36(10) . . ?
C11 Fe1 C14 113.52(10) 2_656 . ?
C14 Fe1 C14 151.58(15) 2_656 . ?
C12 Fe1 C10 168.93(10) . 2_656 ?
C12 Fe1 C10 68.08(10) 2_656 2_656 ?
C13 Fe1 C10 68.08(10) 2_656 2_656 ?
C13 Fe1 C10 142.85(11) . 2_656 ?
C11 Fe1 C10 144.99(11) . 2_656 ?
C11 Fe1 C10 40.56(10) 2_656 2_656 ?
C14 Fe1 C10 40.65(10) 2_656 2_656 ?
C14 Fe1 C10 121.50(10) . 2_656 ?
C12 Fe1 C10 68.08(10) . . ?
C12 Fe1 C10 168.93(10) 2_656 . ?
C13 Fe1 C10 142.85(11) 2_656 . ?
C13 Fe1 C10 68.08(10) . . ?
C11 Fe1 C10 40.56(10) . . ?
C11 Fe1 C10 144.99(11) 2_656 . ?
C14 Fe1 C10 121.50(10) 2_656 . ?
C14 Fe1 C10 40.65(10) . . ?
C10 Fe1 C10 122.47(14) 2_656 . ?
C10 P1 C15 102.86(11) . . ?
C10 P1 C21 100.75(11) . . ?
C15 P1 C21 104.09(11) . . ?
C10 P1 Ni1 112.42(8) . . ?
C15 P1 Ni1 116.57(8) . . ?
C21 P1 Ni1 117.97(9) . . ?
C1 N1 C2 121.2(2) . . ?
C1 N1 Ni1 116.30(16) . 2_656 ?
C2 N1 Ni1 122.03(16) . 2_656 ?
N1 C1 C9 118.8(2) . . ?
N1 C1 Ni1 118.85(17) . . ?
C9 C1 Ni1 122.22(18) . . ?
C3 C2 N1 122.7(2) . . ?
C3 C2 H2 118.6 . . ?
N1 C2 H2 118.6 . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C9 C4 C3 118.4(2) . . ?
C9 C4 C5 119.5(2) . . ?
C3 C4 C5 122.1(2) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 118.7(2) . . ?
C4 C9 C1 120.0(2) . . ?
C8 C9 C1 121.3(2) . . ?
C11 C10 C14 107.3(2) . . ?
C11 C10 P1 125.3(2) . . ?
C14 C10 P1 125.45(19) . . ?
C11 C10 Fe1 68.67(14) . . ?
C14 C10 Fe1 69.10(13) . . ?
P1 C10 Fe1 139.93(13) . . ?
C12 C11 C10 108.2(2) . . ?
C12 C11 Fe1 69.22(15) . . ?
C10 C11 Fe1 70.77(14) . . ?
C12 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
Fe1 C11 H11 125.7 . . ?
C11 C12 C13 108.3(2) . . ?
C11 C12 Fe1 70.35(15) . . ?
C13 C12 Fe1 69.69(15) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
Fe1 C12 H12 125.7 . . ?
C14 C13 C12 108.5(2) . . ?
C14 C13 Fe1 70.79(14) . . ?
C12 C13 Fe1 69.52(15) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Fe1 C13 H13 125.5 . . ?
C13 C14 C10 107.8(2) . . ?
C13 C14 Fe1 68.87(14) . . ?
C10 C14 Fe1 70.25(13) . . ?
C13 C14 H14 126.1 . . ?
C10 C14 H14 126.1 . . ?
Fe1 C14 H14 126.3 . . ?
C20 C15 C16 118.9(2) . . ?
C20 C15 P1 123.30(19) . . ?
C16 C15 P1 117.66(18) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 P1 120.96(19) . . ?
C26 C21 P1 120.28(19) . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C9 -1.1(3) . . . . ?
Ni1 N1 C1 C9 -173.24(17) 2_656 . . . ?
C2 N1 C1 Ni1 -177.09(17) . . . . ?
Ni1 N1 C1 Ni1 10.8(2) 2_656 . . . ?
N1 Ni1 C1 N1 52.71(17) 2_656 . . . ?
P1 Ni1 C1 N1 -112.49(18) . . . . ?
Cl1 Ni1 C1 N1 139.4(2) . . . . ?
N1 Ni1 C1 C9 -123.1(2) 2_656 . . . ?
P1 Ni1 C1 C9 71.65(19) . . . . ?
Cl1 Ni1 C1 C9 -36.5(4) . . . . ?
C1 N1 C2 C3 0.4(4) . . . . ?
Ni1 N1 C2 C3 172.1(2) 2_656 . . . ?
N1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C9 0.8(4) . . . . ?
C2 C3 C4 C5 179.7(3) . . . . ?
C9 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C4 C5 C6 C7 2.6(4) . . . . ?
C5 C6 C7 C8 -3.0(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C3 C4 C9 C8 176.8(2) . . . . ?
C5 C4 C9 C8 -2.1(4) . . . . ?
C3 C4 C9 C1 -1.5(4) . . . . ?
C5 C4 C9 C1 179.5(2) . . . . ?
C7 C8 C9 C4 1.8(4) . . . . ?
C7 C8 C9 C1 -179.9(2) . . . . ?
N1 C1 C9 C4 1.7(3) . . . . ?
Ni1 C1 C9 C4 177.54(18) . . . . ?
N1 C1 C9 C8 -176.6(2) . . . . ?
Ni1 C1 C9 C8 -0.8(3) . . . . ?
C15 P1 C10 C11 -23.3(2) . . . . ?
C21 P1 C10 C11 84.0(2) . . . . ?
Ni1 P1 C10 C11 -149.52(18) . . . . ?
C15 P1 C10 C14 174.8(2) . . . . ?
C21 P1 C10 C14 -77.9(2) . . . . ?
Ni1 P1 C10 C14 48.6(2) . . . . ?
C15 P1 C10 Fe1 75.3(2) . . . . ?
C21 P1 C10 Fe1 -177.4(2) . . . . ?
Ni1 P1 C10 Fe1 -50.9(2) . . . . ?
C14 C10 C11 C12 0.8(3) . . . . ?
P1 C10 C11 C12 -163.78(18) . . . . ?
Fe1 C10 C11 C12 59.32(17) . . . . ?
C14 C10 C11 Fe1 -58.50(16) . . . . ?
P1 C10 C11 Fe1 136.89(18) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
Fe1 C11 C12 C13 59.59(18) . . . . ?
C10 C11 C12 Fe1 -60.30(17) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
Fe1 C12 C13 C14 60.32(18) . . . . ?
C11 C12 C13 Fe1 -60.01(18) . . . . ?
C12 C13 C14 C10 0.2(3) . . . . ?
Fe1 C13 C14 C10 59.73(16) . . . . ?
C12 C13 C14 Fe1 -59.53(18) . . . . ?
C11 C10 C14 C13 -0.6(3) . . . . ?
P1 C10 C14 C13 163.95(18) . . . . ?
Fe1 C10 C14 C13 -58.86(17) . . . . ?
C11 C10 C14 Fe1 58.23(16) . . . . ?
P1 C10 C14 Fe1 -137.19(18) . . . . ?
C10 P1 C15 C20 123.0(2) . . . . ?
C21 P1 C15 C20 18.3(3) . . . . ?
Ni1 P1 C15 C20 -113.5(2) . . . . ?
C10 P1 C15 C16 -61.4(2) . . . . ?
C21 P1 C15 C16 -166.1(2) . . . . ?
Ni1 P1 C15 C16 62.1(2) . . . . ?
C20 C15 C16 C17 -1.3(4) . . . . ?
P1 C15 C16 C17 -177.1(2) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C15 0.6(5) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
P1 C15 C20 C19 176.0(2) . . . . ?
C10 P1 C21 C22 130.2(2) . . . . ?
C15 P1 C21 C22 -123.5(2) . . . . ?
Ni1 P1 C21 C22 7.5(2) . . . . ?
C10 P1 C21 C26 -49.7(2) . . . . ?
C15 P1 C21 C26 56.6(2) . . . . ?
Ni1 P1 C21 C26 -172.43(17) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
P1 C21 C22 C23 179.5(2) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
P1 C21 C26 C25 -179.8(2) . . . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.080


