# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_19163a
_database_code_depnum_ccdc_archive 'CCDC 2213181'
loop_
_audit_author_name
_audit_author_address
'Hamid R. Shahsavari'
;Institute for Advanced Studies in Basic Sciences (IASBS)
Iran
;
_audit_update_record             
;
2022-10-15 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
#_shelx_SHELXL_version_number      '2018/1' 
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 Cl2 Fe N2 P2 Pt2'
_chemical_formula_sum            'C44 H52 Cl2 Fe N2 P2 Pt2'
_chemical_formula_weight         1187.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   14.8443(4)
_cell_length_b                   12.8796(4)
_cell_length_c                   20.9625(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4007.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9720
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      38.62

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    7.570
_shelx_estimated_absorpt_T_min   0.297
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_process_details   
; 
 SADABS 2016/2 
;
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker Photon II cmos'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33429
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         28.694
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5176
_reflns_number_gt                4998
_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       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0330P)²+9.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5176
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_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
Pt1 Pt 0.55199(2) 0.30797(2) 0.40046(2) 0.01225(4) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.000000 0.500000 0.01232(10) Uani 1 2 d S . P . .
Cl1 Cl 0.69267(4) 0.29141(5) 0.45647(3) 0.01884(12) Uani 1 1 d . . . . .
P1 P 0.55818(4) 0.14340(5) 0.36347(3) 0.01358(13) Uani 1 1 d . . . . .
N1 N 0.54659(14) 0.46624(17) 0.42342(11) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.61433(18) 0.5208(2) 0.44907(13) 0.0185(5) Uani 1 1 d . . . . .
H1 H 0.668513 0.485697 0.459916 0.022 Uiso 1 1 calc R U . . .
C2 C 0.6081(2) 0.6268(2) 0.46039(14) 0.0215(5) Uani 1 1 d . . . . .
H2 H 0.657384 0.664385 0.477862 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5275(2) 0.6764(2) 0.44534(15) 0.0231(6) Uani 1 1 d . . . . .
H3 H 0.520828 0.748655 0.453022 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4580(2) 0.6208(2) 0.41947(14) 0.0202(5) Uani 1 1 d . . . . .
H4 H 0.402498 0.654160 0.409961 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4688(2) 0.5146(2) 0.40704(12) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.40149(18) 0.4464(2) 0.37815(12) 0.0161(5) Uani 1 1 d . . . . .
C7 C 0.31599(19) 0.4825(2) 0.36086(14) 0.0216(5) Uani 1 1 d . . . . .
H7 H 0.301289 0.553838 0.365885 0.026 Uiso 1 1 calc R U . . .
C8 C 0.25256(19) 0.4137(3) 0.33630(14) 0.0254(6) Uani 1 1 d . . . . .
H8 H 0.194745 0.437839 0.323735 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2746(2) 0.3095(2) 0.33035(15) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.230932 0.261928 0.314801 0.030 Uiso 1 1 calc R U . . .
C10 C 0.36021(19) 0.2737(2) 0.34692(13) 0.0206(5) Uani 1 1 d . . . . .
H10 H 0.373627 0.201999 0.342338 0.025 Uiso 1 1 calc R U . . .
C11 C 0.42700(18) 0.3409(2) 0.37017(12) 0.0154(5) Uani 1 1 d . . . . .
C12 C 0.67390(18) 0.0891(2) 0.36520(13) 0.0183(5) Uani 1 1 d . . . . .
H12 H 0.696684 0.097176 0.409812 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7358(2) 0.1541(2) 0.32195(15) 0.0251(6) Uani 1 1 d . . . . .
H13A H 0.721928 0.139359 0.277151 0.038 Uiso 1 1 d R U . . .
H13B H 0.798845 0.136234 0.330610 0.038 Uiso 1 1 d R U . . .
H13C H 0.726200 0.228042 0.330538 0.038 Uiso 1 1 d R U . . .
C14 C 0.6818(2) -0.0267(2) 0.34822(14) 0.0230(6) Uani 1 1 d . . . . .
H14A H 0.650122 -0.040041 0.308023 0.035 Uiso 1 1 d R U . . .
H14B H 0.654766 -0.068484 0.382266 0.035 Uiso 1 1 d R U . . .
H14C H 0.745451 -0.045224 0.343535 0.035 Uiso 1 1 d R U . . .
C15 C 0.5326(2) 0.1267(2) 0.27630(13) 0.0202(5) Uani 1 1 d . . . . .
H15 H 0.587589 0.092697 0.258225 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5253(2) 0.2301(2) 0.24072(13) 0.0230(6) Uani 1 1 d . . . . .
H16A H 0.573030 0.276969 0.255227 0.034 Uiso 1 1 d R U . . .
H16B H 0.466384 0.261497 0.249350 0.034 Uiso 1 1 d R U . . .
H16C H 0.531628 0.217938 0.194785 0.034 Uiso 1 1 d R U . . .
C17 C 0.4553(2) 0.0528(3) 0.25977(15) 0.0247(6) Uani 1 1 d . . . . .
H17A H 0.451237 0.045174 0.213344 0.037 Uiso 1 1 d R U . . .
H17B H 0.398581 0.081161 0.276184 0.037 Uiso 1 1 d R U . . .
H17C H 0.466537 -0.015175 0.279192 0.037 Uiso 1 1 d R U . . .
C18 C 0.48467(18) 0.0584(2) 0.40894(12) 0.0141(5) Uani 1 1 d . . . . .
C19 C 0.41609(17) 0.0987(2) 0.45096(12) 0.0153(5) Uani 1 1 d . . . . .
H19 H 0.405998 0.173707 0.461047 0.018 Uiso 1 1 calc R U . . .
C20 C 0.36614(17) 0.0149(2) 0.47588(13) 0.0180(5) Uani 1 1 d . . . . .
H20 H 0.314795 0.020412 0.506569 0.022 Uiso 1 1 calc R U . . .
C21 C 0.40165(19) -0.0794(2) 0.45024(13) 0.0194(5) Uani 1 1 d . . . . .
H21 H 0.379543 -0.151106 0.459652 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4744(2) -0.0529(2) 0.40907(13) 0.0165(5) Uani 1 1 d . . . . .
H22 H 0.512480 -0.103210 0.384674 0.020 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
Pt1 C11 2.007(3) . ?
Pt1 N1 2.096(2) . ?
Pt1 P1 2.2589(7) . ?
Pt1 Cl1 2.4051(6) . ?
Fe1 C19 2.055(2) 5_656 ?
Fe1 C19 2.055(2) . ?
Fe1 C20 2.059(3) 5_656 ?
Fe1 C20 2.059(3) . ?
Fe1 C22 2.060(3) . ?
Fe1 C22 2.060(3) 5_656 ?
Fe1 C18 2.064(3) 5_656 ?
Fe1 C18 2.064(3) . ?
Fe1 C21 2.065(3) . ?
Fe1 C21 2.065(3) 5_656 ?
P1 C18 1.816(3) . ?
P1 C12 1.855(3) . ?
P1 C15 1.878(3) . ?
N1 C1 1.339(3) . ?
N1 C5 1.356(3) . ?
C1 C2 1.390(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(4) . ?
C6 C7 1.400(4) . ?
C6 C11 1.419(4) . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(4) . ?
C10 H10 0.9500 . ?
C12 C14 1.537(4) . ?
C12 C13 1.539(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.531(4) . ?
C15 C17 1.531(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C22 1.442(4) . ?
C18 C19 1.443(4) . ?
C19 C20 1.410(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.428(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.424(4) . ?
C21 H21 1.0000 . ?
C22 H22 1.0000 . ?

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
C11 Pt1 N1 80.30(10) . . ?
C11 Pt1 P1 97.33(8) . . ?
N1 Pt1 P1 173.19(7) . . ?
C11 Pt1 Cl1 167.45(8) . . ?
N1 Pt1 Cl1 90.42(6) . . ?
P1 Pt1 Cl1 92.81(2) . . ?
C19 Fe1 C19 180.0 5_656 . ?
C19 Fe1 C20 40.09(10) 5_656 5_656 ?
C19 Fe1 C20 139.91(10) . 5_656 ?
C19 Fe1 C20 139.91(10) 5_656 . ?
C19 Fe1 C20 40.09(10) . . ?
C20 Fe1 C20 180.0 5_656 . ?
C19 Fe1 C22 111.71(11) 5_656 . ?
C19 Fe1 C22 68.29(11) . . ?
C20 Fe1 C22 111.98(11) 5_656 . ?
C20 Fe1 C22 68.02(11) . . ?
C19 Fe1 C22 68.29(10) 5_656 5_656 ?
C19 Fe1 C22 111.71(11) . 5_656 ?
C20 Fe1 C22 68.01(11) 5_656 5_656 ?
C20 Fe1 C22 111.98(11) . 5_656 ?
C22 Fe1 C22 180.00(5) . 5_656 ?
C19 Fe1 C18 41.00(10) 5_656 5_656 ?
C19 Fe1 C18 139.00(10) . 5_656 ?
C20 Fe1 C18 68.45(11) 5_656 5_656 ?
C20 Fe1 C18 111.55(11) . 5_656 ?
C22 Fe1 C18 139.07(10) . 5_656 ?
C22 Fe1 C18 40.93(10) 5_656 5_656 ?
C19 Fe1 C18 139.00(10) 5_656 . ?
C19 Fe1 C18 41.00(10) . . ?
C20 Fe1 C18 111.55(11) 5_656 . ?
C20 Fe1 C18 68.45(11) . . ?
C22 Fe1 C18 40.93(10) . . ?
C22 Fe1 C18 139.07(10) 5_656 . ?
C18 Fe1 C18 180.00(15) 5_656 . ?
C19 Fe1 C21 112.01(10) 5_656 . ?
C19 Fe1 C21 67.99(10) . . ?
C20 Fe1 C21 139.48(11) 5_656 . ?
C20 Fe1 C21 40.52(11) . . ?
C22 Fe1 C21 40.39(11) . . ?
C22 Fe1 C21 139.61(11) 5_656 . ?
C18 Fe1 C21 111.38(10) 5_656 . ?
C18 Fe1 C21 68.62(10) . . ?
C19 Fe1 C21 67.99(10) 5_656 5_656 ?
C19 Fe1 C21 112.01(10) . 5_656 ?
C20 Fe1 C21 40.52(11) 5_656 5_656 ?
C20 Fe1 C21 139.48(11) . 5_656 ?
C22 Fe1 C21 139.61(11) . 5_656 ?
C22 Fe1 C21 40.39(11) 5_656 5_656 ?
C18 Fe1 C21 68.62(10) 5_656 5_656 ?
C18 Fe1 C21 111.39(10) . 5_656 ?
C21 Fe1 C21 180.0 . 5_656 ?
C18 P1 C12 108.59(12) . . ?
C18 P1 C15 108.67(12) . . ?
C12 P1 C15 99.35(13) . . ?
C18 P1 Pt1 111.17(9) . . ?
C12 P1 Pt1 112.63(9) . . ?
C15 P1 Pt1 115.69(9) . . ?
C1 N1 C5 120.0(2) . . ?
C1 N1 Pt1 124.99(18) . . ?
C5 N1 Pt1 114.90(18) . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.9(3) . . ?
N1 C5 C6 114.2(2) . . ?
C4 C5 C6 125.8(3) . . ?
C7 C6 C11 122.0(3) . . ?
C7 C6 C5 121.8(2) . . ?
C11 C6 C5 116.2(2) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 116.3(2) . . ?
C10 C11 Pt1 129.2(2) . . ?
C6 C11 Pt1 114.32(19) . . ?
C14 C12 C13 110.2(2) . . ?
C14 C12 P1 115.57(19) . . ?
C13 C12 P1 109.67(19) . . ?
C14 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
P1 C12 H12 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 112.1(3) . . ?
C16 C15 P1 112.9(2) . . ?
C17 C15 P1 116.3(2) . . ?
C16 C15 H15 104.7 . . ?
C17 C15 H15 104.7 . . ?
P1 C15 H15 104.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 106.4(2) . . ?
C22 C18 P1 131.6(2) . . ?
C19 C18 P1 121.83(19) . . ?
C22 C18 Fe1 69.36(14) . . ?
C19 C18 Fe1 69.17(14) . . ?
P1 C18 Fe1 129.70(14) . . ?
C20 C19 C18 108.7(2) . . ?
C20 C19 Fe1 70.10(15) . . ?
C18 C19 Fe1 69.83(14) . . ?
C20 C19 H19 125.6 . . ?
C18 C19 H19 125.6 . . ?
Fe1 C19 H19 125.6 . . ?
C19 C20 C21 108.5(2) . . ?
C19 C20 Fe1 69.81(15) . . ?
C21 C20 Fe1 69.96(15) . . ?
C19 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
Fe1 C20 H20 125.7 . . ?
C22 C21 C20 107.7(2) . . ?
C22 C21 Fe1 69.60(15) . . ?
C20 C21 Fe1 69.51(15) . . ?
C22 C21 H21 126.1 . . ?
C20 C21 H21 126.1 . . ?
Fe1 C21 H21 126.1 . . ?
C21 C22 C18 108.6(2) . . ?
C21 C22 Fe1 70.01(15) . . ?
C18 C22 Fe1 69.71(14) . . ?
C21 C22 H22 125.7 . . ?
C18 C22 H22 125.7 . . ?
Fe1 C22 H22 125.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.5(4) . . . . ?
Pt1 N1 C1 C2 176.8(2) . . . . ?
N1 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C1 N1 C5 C4 -2.7(4) . . . . ?
Pt1 N1 C5 C4 -179.3(2) . . . . ?
C1 N1 C5 C6 178.6(2) . . . . ?
Pt1 N1 C5 C6 1.9(3) . . . . ?
C3 C4 C5 N1 3.1(4) . . . . ?
C3 C4 C5 C6 -178.3(3) . . . . ?
N1 C5 C6 C7 177.3(2) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
N1 C5 C6 C11 -1.2(3) . . . . ?
C4 C5 C6 C11 -179.8(3) . . . . ?
C11 C6 C7 C8 1.4(4) . . . . ?
C5 C6 C7 C8 -176.9(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C6 2.3(4) . . . . ?
C9 C10 C11 Pt1 177.1(2) . . . . ?
C7 C6 C11 C10 -3.1(4) . . . . ?
C5 C6 C11 C10 175.4(2) . . . . ?
C7 C6 C11 Pt1 -178.6(2) . . . . ?
C5 C6 C11 Pt1 -0.2(3) . . . . ?
C18 P1 C12 C14 49.5(2) . . . . ?
C15 P1 C12 C14 -63.9(2) . . . . ?
Pt1 P1 C12 C14 173.09(17) . . . . ?
C18 P1 C12 C13 174.8(2) . . . . ?
C15 P1 C12 C13 61.4(2) . . . . ?
Pt1 P1 C12 C13 -61.6(2) . . . . ?
C18 P1 C15 C16 134.6(2) . . . . ?
C12 P1 C15 C16 -112.0(2) . . . . ?
Pt1 P1 C15 C16 8.8(2) . . . . ?
C18 P1 C15 C17 3.0(3) . . . . ?
C12 P1 C15 C17 116.4(2) . . . . ?
Pt1 P1 C15 C17 -122.8(2) . . . . ?
C12 P1 C18 C22 -46.4(3) . . . . ?
C15 P1 C18 C22 60.8(3) . . . . ?
Pt1 P1 C18 C22 -170.8(2) . . . . ?
C12 P1 C18 C19 139.1(2) . . . . ?
C15 P1 C18 C19 -113.7(2) . . . . ?
Pt1 P1 C18 C19 14.7(2) . . . . ?
C12 P1 C18 Fe1 50.8(2) . . . . ?
C15 P1 C18 Fe1 157.90(16) . . . . ?
Pt1 P1 C18 Fe1 -73.67(18) . . . . ?
C22 C18 C19 C20 0.2(3) . . . . ?
P1 C18 C19 C20 175.88(19) . . . . ?
Fe1 C18 C19 C20 -59.49(18) . . . . ?
C22 C18 C19 Fe1 59.67(17) . . . . ?
P1 C18 C19 Fe1 -124.63(19) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
Fe1 C19 C20 C21 -59.47(18) . . . . ?
C18 C19 C20 Fe1 59.32(18) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
Fe1 C20 C21 C22 -59.32(18) . . . . ?
C19 C20 C21 Fe1 59.37(18) . . . . ?
C20 C21 C22 C18 0.1(3) . . . . ?
Fe1 C21 C22 C18 -59.21(18) . . . . ?
C20 C21 C22 Fe1 59.27(18) . . . . ?
C19 C18 C22 C21 -0.1(3) . . . . ?
P1 C18 C22 C21 -175.3(2) . . . . ?
Fe1 C18 C22 C21 59.40(18) . . . . ?
C19 C18 C22 Fe1 -59.54(17) . . . . ?
P1 C18 C22 Fe1 125.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl1 0.95 2.53 3.178(3) 125.7 . yes
C2 H2 Cl1 0.95 2.80 3.639(3) 148.0 8_765 yes
C12 H12 Cl1 1.00 2.69 3.245(3) 115.5 . yes
C13 H13C Cl1 0.98 2.81 3.390(3) 118.8 . yes

_refine_diff_density_max         1.330
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2213182'
loop_
_audit_author_name
_audit_author_address
'Hamid R. Shahsavari'
;Institute for Advanced Studies in Basic Sciences (IASBS)
Iran
;
_audit_update_record             
;
2022-10-15 deposited with the CCDC.	2022-11-29 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         'C56 H68 Cl4 Fe N2 P2 Pt2'
_chemical_formula_sum            'C56 H68 Cl4 Fe N2 P2 Pt2'
_chemical_formula_weight         1418.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   9.0061(8)
_cell_length_b                   30.535(3)
_cell_length_c                   10.3235(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.756(3)
_cell_angle_gamma                90
_cell_volume                     2671.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      40.22

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    5.790
_shelx_estimated_absorpt_T_min   0.251
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3317
_exptl_absorpt_correction_T_max  0.5699
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker Photon II cmos'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45950
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6599
_reflns_number_gt                6295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0121P)²+4.2632P] 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         6599
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0540
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.009
_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
Pt1 Pt 0.54538(2) 0.65001(2) 0.49955(2) 0.01463(4) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.02222(12) Uani 1 2 d S . P . .
Cl1 Cl 0.55060(8) 0.63489(2) 0.72918(6) 0.02275(13) Uani 1 1 d . . . . .
P1 P 0.72037(7) 0.59606(2) 0.50629(7) 0.01571(12) Uani 1 1 d . . . . .
N1 N 0.4063(3) 0.70553(8) 0.4936(2) 0.0234(5) Uani 1 1 d . . . . .
C1 C 0.3633(5) 0.72058(11) 0.5971(4) 0.0373(8) Uani 1 1 d . . . . .
H1 H 0.392209 0.704472 0.680673 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2777(6) 0.75900(12) 0.5864(4) 0.0508(11) Uani 1 1 d . . . . .
H2 H 0.245727 0.768663 0.660409 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2402(5) 0.78278(12) 0.4668(4) 0.0469(10) Uani 1 1 d . . . . .
H3 H 0.183772 0.809527 0.457985 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2845(4) 0.76776(10) 0.3598(4) 0.0354(7) Uani 1 1 d . . . . .
H4 H 0.259088 0.784032 0.276685 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3672(3) 0.72839(9) 0.3742(3) 0.0247(6) Uani 1 1 d . . . . .
C6 C 0.4081(3) 0.70628(9) 0.2647(3) 0.0231(5) Uani 1 1 d . . . . .
C7 C 0.3557(4) 0.72188(12) 0.1297(3) 0.0337(7) Uani 1 1 d . . . . .
H7 H 0.304058 0.749444 0.109389 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3788(4) 0.69723(13) 0.0250(3) 0.0379(8) Uani 1 1 d . . . . .
H8 H 0.346086 0.708125 -0.066542 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4498(4) 0.65672(12) 0.0558(3) 0.0348(7) Uani 1 1 d . . . . .
H9 H 0.461488 0.639090 -0.015909 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5045(4) 0.64133(10) 0.1908(3) 0.0258(6) Uani 1 1 d . . . . .
H10 H 0.552970 0.613306 0.209031 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4902(3) 0.66608(9) 0.3010(3) 0.0188(5) Uani 1 1 d . . . . .
C12 C 0.8452(3) 0.58477(8) 0.6854(3) 0.0221(5) Uani 1 1 d . . . . .
H12 H 0.770233 0.580220 0.736902 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9423(4) 0.62565(10) 0.7503(3) 0.0307(6) Uani 1 1 d . . . . .
H13A H 1.027051 0.630206 0.710726 0.037 Uiso 1 1 calc R U . . .
H13B H 0.873373 0.651819 0.729691 0.037 Uiso 1 1 calc R U . . .
C14 C 1.0149(4) 0.61958(11) 0.9065(4) 0.0380(7) Uani 1 1 d . . . . .
H14A H 1.078242 0.645707 0.947978 0.046 Uiso 1 1 calc R U . . .
H14B H 0.929844 0.616464 0.946556 0.046 Uiso 1 1 calc R U . . .
C15 C 1.1193(4) 0.57910(12) 0.9395(4) 0.0386(8) Uani 1 1 d . . . . .
H15A H 1.209754 0.583468 0.906877 0.046 Uiso 1 1 calc R U . . .
H15B H 1.161532 0.574794 1.040482 0.046 Uiso 1 1 calc R U . . .
C16 C 1.0285(4) 0.53871(11) 0.8720(3) 0.0343(7) Uani 1 1 d . . . . .
H16A H 0.945365 0.532561 0.912379 0.041 Uiso 1 1 calc R U . . .
H16B H 1.100989 0.513296 0.891400 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9523(4) 0.54417(9) 0.7163(3) 0.0267(6) Uani 1 1 d . . . . .
H17A H 0.889426 0.517818 0.676483 0.032 Uiso 1 1 calc R U . . .
H17B H 1.035249 0.547566 0.673970 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8424(9) 0.6073(3) 0.3919(8) 0.0182(14) Uani 0.607(8) 1 d . . P A 1
H18 H 0.767971 0.605032 0.295100 0.022 Uiso 0.607(8) 1 calc R U P A 1
C19 C 0.911(3) 0.6535(9) 0.407(3) 0.021(2) Uani 0.607(8) 1 d . . P A 1
H19A H 0.826667 0.675119 0.399895 0.026 Uiso 0.607(8) 1 calc R U P A 1
H19B H 0.993425 0.656726 0.498319 0.026 Uiso 0.607(8) 1 calc R U P A 1
C20 C 0.9819(6) 0.66210(15) 0.2938(6) 0.0257(12) Uani 0.607(8) 1 d . . P A 1
H20A H 1.028612 0.691806 0.305950 0.031 Uiso 0.607(8) 1 calc R U P A 1
H20B H 0.897171 0.661047 0.202876 0.031 Uiso 0.607(8) 1 calc R U P A 1
C21 C 1.1077(9) 0.6288(3) 0.2970(10) 0.0233(15) Uani 0.607(8) 1 d . . P A 1
H21A H 1.144404 0.633549 0.217913 0.028 Uiso 0.607(8) 1 calc R U P A 1
H21B H 1.199226 0.632233 0.382744 0.028 Uiso 0.607(8) 1 calc R U P A 1
C22 C 1.044(2) 0.5854(6) 0.2907(17) 0.029(5) Uani 0.607(8) 1 d . . P A 1
H22A H 1.129194 0.564069 0.296618 0.035 Uiso 0.607(8) 1 calc R U P A 1
H22B H 0.961118 0.581468 0.199892 0.035 Uiso 0.607(8) 1 calc R U P A 1
C23 C 0.9734(6) 0.57421(14) 0.4041(5) 0.0215(11) Uani 0.607(8) 1 d . . P A 1
H23A H 0.930225 0.544084 0.391220 0.026 Uiso 0.607(8) 1 calc R U P A 1
H23B H 1.055683 0.576168 0.496200 0.026 Uiso 0.607(8) 1 calc R U P A 1
C18' C 0.8832(14) 0.6064(4) 0.4420(12) 0.017(2) Uani 0.393(8) 1 d . . P A 2
H18' H 0.981118 0.597941 0.518771 0.020 Uiso 0.393(8) 1 calc R U P A 2
C19' C 0.901(5) 0.6566(15) 0.418(4) 0.021(2) Uani 0.393(8) 1 d . . P A 2
H19C H 0.810063 0.666993 0.339123 0.026 Uiso 0.393(8) 1 calc R U P A 2
H19D H 0.904290 0.673428 0.500487 0.026 Uiso 0.393(8) 1 calc R U P A 2
C20' C 1.0553(9) 0.6635(2) 0.3868(9) 0.0271(19) Uani 0.393(8) 1 d . . P A 2
H20C H 1.065814 0.694939 0.367539 0.032 Uiso 0.393(8) 1 calc R U P A 2
H20D H 1.145984 0.655430 0.469015 0.032 Uiso 0.393(8) 1 calc R U P A 2
C21' C 1.0596(16) 0.6372(5) 0.2681(17) 0.033(3) Uani 0.393(8) 1 d . . P A 2
H21C H 1.161722 0.642297 0.254131 0.040 Uiso 0.393(8) 1 calc R U P A 2
H21D H 0.974901 0.647477 0.184528 0.040 Uiso 0.393(8) 1 calc R U P A 2
C22' C 1.037(3) 0.5831(9) 0.286(3) 0.027(7) Uani 0.393(8) 1 d . . P A 2
H22C H 1.028666 0.567213 0.200330 0.033 Uiso 0.393(8) 1 calc R U P A 2
H22D H 1.127201 0.571010 0.362433 0.033 Uiso 0.393(8) 1 calc R U P A 2
C23' C 0.8858(9) 0.5797(2) 0.3180(9) 0.0222(19) Uani 0.393(8) 1 d . . P A 2
H23C H 0.867225 0.548583 0.334338 0.027 Uiso 0.393(8) 1 calc R U P A 2
H23D H 0.797440 0.589511 0.236270 0.027 Uiso 0.393(8) 1 calc R U P A 2
C24 C 0.6222(3) 0.54595(8) 0.4294(3) 0.0179(5) Uani 1 1 d . . . . .
C25 C 0.4585(3) 0.54565(9) 0.3461(3) 0.0230(5) Uani 1 1 d . . . . .
H25 H 0.384283 0.571015 0.330616 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4201(4) 0.50293(10) 0.2890(3) 0.0331(7) Uani 1 1 d . . . . .
H26 H 0.313973 0.493138 0.226814 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5568(5) 0.47671(9) 0.3363(3) 0.0343(8) Uani 1 1 d . . . . .
H27 H 0.564042 0.445144 0.313237 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6820(4) 0.50255(8) 0.4225(3) 0.0248(6) Uani 1 1 d . . . . .
H28 H 0.792547 0.492395 0.470624 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
Pt1 C11 2.000(3) . ?
Pt1 N1 2.096(2) . ?
Pt1 P1 2.2646(6) . ?
Pt1 Cl1 2.3999(7) . ?
Fe1 C25 2.051(3) . ?
Fe1 C25 2.051(3) 3_666 ?
Fe1 C26 2.052(3) . ?
Fe1 C26 2.052(3) 3_666 ?
Fe1 C27 2.052(3) 3_666 ?
Fe1 C27 2.052(3) . ?
Fe1 C28 2.054(3) 3_666 ?
Fe1 C28 2.054(3) . ?
Fe1 C24 2.062(2) 3_666 ?
Fe1 C24 2.062(2) . ?
P1 C24 1.811(3) . ?
P1 C18' 1.830(12) . ?
P1 C12 1.843(3) . ?
P1 C18 1.897(8) . ?
N1 C1 1.335(4) . ?
N1 C5 1.355(4) . ?
C1 C2 1.387(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.467(4) . ?
C6 C7 1.395(4) . ?
C6 C11 1.416(4) . ?
C7 C8 1.389(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(4) . ?
C10 H10 0.9500 . ?
C12 C17 1.537(4) . ?
C12 C13 1.542(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.533(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.513(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.529(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.525(9) . ?
C18 C19 1.53(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.53(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.515(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.44(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.549(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C18' C23' 1.524(14) . ?
C18' C19' 1.57(5) . ?
C18' H18' 1.0000 . ?
C19' C20' 1.54(5) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C21' 1.48(2) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' C22' 1.68(3) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' C23' 1.51(3) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24 C25 1.434(4) . ?
C24 C28 1.441(3) . ?
C25 C26 1.425(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.411(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.417(4) . ?
C27 H27 1.0000 . ?
C28 H28 1.0000 . ?

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
C11 Pt1 N1 80.35(10) . . ?
C11 Pt1 P1 98.01(8) . . ?
N1 Pt1 P1 172.70(7) . . ?
C11 Pt1 Cl1 167.05(7) . . ?
N1 Pt1 Cl1 89.81(7) . . ?
P1 Pt1 Cl1 92.79(2) . . ?
C25 Fe1 C25 180.00(11) . 3_666 ?
C25 Fe1 C26 40.65(11) . . ?
C25 Fe1 C26 139.35(11) 3_666 . ?
C25 Fe1 C26 139.35(11) . 3_666 ?
C25 Fe1 C26 40.65(11) 3_666 3_666 ?
C26 Fe1 C26 180.0(2) . 3_666 ?
C25 Fe1 C27 111.82(12) . 3_666 ?
C25 Fe1 C27 68.18(12) 3_666 3_666 ?
C26 Fe1 C27 139.78(14) . 3_666 ?
C26 Fe1 C27 40.21(14) 3_666 3_666 ?
C25 Fe1 C27 68.17(12) . . ?
C25 Fe1 C27 111.83(12) 3_666 . ?
C26 Fe1 C27 40.22(14) . . ?
C26 Fe1 C27 139.79(14) 3_666 . ?
C27 Fe1 C27 180.0 3_666 . ?
C25 Fe1 C28 111.54(12) . 3_666 ?
C25 Fe1 C28 68.46(12) 3_666 3_666 ?
C26 Fe1 C28 112.03(13) . 3_666 ?
C26 Fe1 C28 67.97(13) 3_666 3_666 ?
C27 Fe1 C28 40.38(12) 3_666 3_666 ?
C27 Fe1 C28 139.62(12) . 3_666 ?
C25 Fe1 C28 68.46(12) . . ?
C25 Fe1 C28 111.54(12) 3_666 . ?
C26 Fe1 C28 67.97(13) . . ?
C26 Fe1 C28 112.03(13) 3_666 . ?
C27 Fe1 C28 139.62(12) 3_666 . ?
C27 Fe1 C28 40.38(12) . . ?
C28 Fe1 C28 180.0 3_666 . ?
C25 Fe1 C24 139.19(11) . 3_666 ?
C25 Fe1 C24 40.81(11) 3_666 3_666 ?
C26 Fe1 C24 111.53(10) . 3_666 ?
C26 Fe1 C24 68.47(10) 3_666 3_666 ?
C27 Fe1 C24 68.49(10) 3_666 3_666 ?
C27 Fe1 C24 111.51(10) . 3_666 ?
C28 Fe1 C24 40.99(10) 3_666 3_666 ?
C28 Fe1 C24 139.01(10) . 3_666 ?
C25 Fe1 C24 40.81(11) . . ?
C25 Fe1 C24 139.19(11) 3_666 . ?
C26 Fe1 C24 68.47(10) . . ?
C26 Fe1 C24 111.53(10) 3_666 . ?
C27 Fe1 C24 111.51(10) 3_666 . ?
C27 Fe1 C24 68.49(10) . . ?
C28 Fe1 C24 139.01(10) 3_666 . ?
C28 Fe1 C24 40.99(10) . . ?
C24 Fe1 C24 180.0 3_666 . ?
C24 P1 C18' 108.6(4) . . ?
C24 P1 C12 108.87(12) . . ?
C18' P1 C12 96.0(4) . . ?
C24 P1 C18 100.4(3) . . ?
C12 P1 C18 111.9(3) . . ?
C24 P1 Pt1 111.69(9) . . ?
C18' P1 Pt1 119.9(4) . . ?
C12 P1 Pt1 110.43(9) . . ?
C18 P1 Pt1 113.2(2) . . ?
C1 N1 C5 119.6(2) . . ?
C1 N1 Pt1 125.9(2) . . ?
C5 N1 Pt1 114.36(18) . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.4(3) . . ?
N1 C5 C6 114.1(2) . . ?
C4 C5 C6 125.3(3) . . ?
C7 C6 C11 122.0(3) . . ?
C7 C6 C5 121.6(3) . . ?
C11 C6 C5 116.1(2) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 115.7(3) . . ?
C10 C11 Pt1 129.6(2) . . ?
C6 C11 Pt1 114.22(19) . . ?
C17 C12 C13 109.8(2) . . ?
C17 C12 P1 119.1(2) . . ?
C13 C12 P1 110.41(19) . . ?
C17 C12 H12 105.5 . . ?
C13 C12 H12 105.5 . . ?
P1 C12 H12 105.5 . . ?
C14 C13 C12 109.7(3) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 110.2(3) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.2(3) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 112.1(3) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 109.5(2) . . ?
C16 C17 H17A 109.8 . . ?
C12 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C12 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C23 C18 C19 109.2(11) . . ?
C23 C18 P1 115.1(5) . . ?
C19 C18 P1 113.8(10) . . ?
C23 C18 H18 106.0 . . ?
C19 C18 H18 106.0 . . ?
P1 C18 H18 106.0 . . ?
C20 C19 C18 109.9(15) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 C21 111.7(11) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 109.6(8) . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 115.4(11) . . ?
C21 C22 H22A 108.4 . . ?
C23 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
C23 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C18 C23 C22 107.3(8) . . ?
C18 C23 H23A 110.3 . . ?
C22 C23 H23A 110.3 . . ?
C18 C23 H23B 110.3 . . ?
C22 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
C23' C18' C19' 110.8(17) . . ?
C23' C18' P1 117.0(7) . . ?
C19' C18' P1 111.4(18) . . ?
C23' C18' H18' 105.6 . . ?
C19' C18' H18' 105.6 . . ?
P1 C18' H18' 105.6 . . ?
C20' C19' C18' 108(3) . . ?
C20' C19' H19C 110.0 . . ?
C18' C19' H19C 110.0 . . ?
C20' C19' H19D 110.0 . . ?
C18' C19' H19D 110.0 . . ?
H19C C19' H19D 108.4 . . ?
C21' C20' C19' 112.0(17) . . ?
C21' C20' H20C 109.2 . . ?
C19' C20' H20C 109.2 . . ?
C21' C20' H20D 109.2 . . ?
C19' C20' H20D 109.2 . . ?
H20C C20' H20D 107.9 . . ?
C20' C21' C22' 113.9(14) . . ?
C20' C21' H21C 108.8 . . ?
C22' C21' H21C 108.8 . . ?
C20' C21' H21D 108.8 . . ?
C22' C21' H21D 108.8 . . ?
H21C C21' H21D 107.7 . . ?
C23' C22' C21' 104.0(16) . . ?
C23' C22' H22C 111.0 . . ?
C21' C22' H22C 111.0 . . ?
C23' C22' H22D 111.0 . . ?
C21' C22' H22D 111.0 . . ?
H22C C22' H22D 109.0 . . ?
C22' C23' C18' 114.7(13) . . ?
C22' C23' H23C 108.6 . . ?
C18' C23' H23C 108.6 . . ?
C22' C23' H23D 108.6 . . ?
C18' C23' H23D 108.6 . . ?
H23C C23' H23D 107.6 . . ?
C25 C24 C28 106.9(2) . . ?
C25 C24 P1 121.3(2) . . ?
C28 C24 P1 131.6(2) . . ?
C25 C24 Fe1 69.17(14) . . ?
C28 C24 Fe1 69.20(13) . . ?
P1 C24 Fe1 131.30(13) . . ?
C26 C25 C24 108.1(3) . . ?
C26 C25 Fe1 69.70(17) . . ?
C24 C25 Fe1 70.02(15) . . ?
C26 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe1 C25 H25 125.9 . . ?
C27 C26 C25 108.4(3) . . ?
C27 C26 Fe1 69.90(18) . . ?
C25 C26 Fe1 69.65(16) . . ?
C27 C26 H26 125.8 . . ?
C25 C26 H26 125.8 . . ?
Fe1 C26 H26 125.8 . . ?
C26 C27 C28 108.5(2) . . ?
C26 C27 Fe1 69.88(16) . . ?
C28 C27 Fe1 69.89(15) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 H27 125.8 . . ?
Fe1 C27 H27 125.8 . . ?
C27 C28 C24 108.2(3) . . ?
C27 C28 Fe1 69.73(16) . . ?
C24 C28 Fe1 69.81(14) . . ?
C27 C28 H28 125.9 . . ?
C24 C28 H28 125.9 . . ?
Fe1 C28 H28 125.9 . . ?

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 0.6(6) . . . . ?
Pt1 N1 C1 C2 176.5(3) . . . . ?
N1 C1 C2 C3 -1.8(7) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C1 N1 C5 C4 0.9(5) . . . . ?
Pt1 N1 C5 C4 -175.4(2) . . . . ?
C1 N1 C5 C6 -174.5(3) . . . . ?
Pt1 N1 C5 C6 9.2(3) . . . . ?
C3 C4 C5 N1 -1.3(5) . . . . ?
C3 C4 C5 C6 173.6(3) . . . . ?
N1 C5 C6 C7 170.3(3) . . . . ?
C4 C5 C6 C7 -4.9(5) . . . . ?
N1 C5 C6 C11 -3.7(4) . . . . ?
C4 C5 C6 C11 -178.9(3) . . . . ?
C11 C6 C7 C8 2.1(4) . . . . ?
C5 C6 C7 C8 -171.6(3) . . . . ?
C6 C7 C8 C9 1.9(5) . . . . ?
C7 C8 C9 C10 -2.9(5) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C10 C11 C6 3.7(4) . . . . ?
C9 C10 C11 Pt1 175.5(2) . . . . ?
C7 C6 C11 C10 -4.8(4) . . . . ?
C5 C6 C11 C10 169.2(2) . . . . ?
C7 C6 C11 Pt1 -177.8(2) . . . . ?
C5 C6 C11 Pt1 -3.9(3) . . . . ?
C24 P1 C12 C17 46.5(2) . . . . ?
C18' P1 C12 C17 -65.5(4) . . . . ?
C18 P1 C12 C17 -63.5(3) . . . . ?
Pt1 P1 C12 C17 169.51(18) . . . . ?
C24 P1 C12 C13 174.9(2) . . . . ?
C18' P1 C12 C13 62.9(4) . . . . ?
C18 P1 C12 C13 64.9(3) . . . . ?
Pt1 P1 C12 C13 -62.1(2) . . . . ?
C17 C12 C13 C14 -59.9(3) . . . . ?
P1 C12 C13 C14 166.8(2) . . . . ?
C12 C13 C14 C15 58.6(4) . . . . ?
C13 C14 C15 C16 -56.5(4) . . . . ?
C14 C15 C16 C17 55.9(4) . . . . ?
C15 C16 C17 C12 -56.4(3) . . . . ?
C13 C12 C17 C16 58.1(3) . . . . ?
P1 C12 C17 C16 -173.2(2) . . . . ?
C24 P1 C18 C23 -66.9(5) . . . . ?
C12 P1 C18 C23 48.5(6) . . . . ?
Pt1 P1 C18 C23 174.0(4) . . . . ?
C24 P1 C18 C19 166.0(12) . . . . ?
C12 P1 C18 C19 -78.6(12) . . . . ?
Pt1 P1 C18 C19 46.9(12) . . . . ?
C23 C18 C19 C20 59.9(18) . . . . ?
P1 C18 C19 C20 -170.1(11) . . . . ?
C18 C19 C20 C21 -57.4(19) . . . . ?
C19 C20 C21 C22 54.3(15) . . . . ?
C20 C21 C22 C23 -56.0(14) . . . . ?
C19 C18 C23 C22 -57.8(14) . . . . ?
P1 C18 C23 C22 172.8(8) . . . . ?
C21 C22 C23 C18 58.6(14) . . . . ?
C24 P1 C18' C23' 13.5(9) . . . . ?
C12 P1 C18' C23' 125.8(8) . . . . ?
Pt1 P1 C18' C23' -116.5(8) . . . . ?
C24 P1 C18' C19' 142.4(17) . . . . ?
C12 P1 C18' C19' -105.3(18) . . . . ?
Pt1 P1 C18' C19' 12.4(19) . . . . ?
C23' C18' C19' C20' -57(3) . . . . ?
P1 C18' C19' C20' 170.9(16) . . . . ?
C18' C19' C20' C21' 57(3) . . . . ?
C19' C20' C21' C22' -57(2) . . . . ?
C20' C21' C22' C23' 54(2) . . . . ?
C21' C22' C23' C18' -55.8(19) . . . . ?
C19' C18' C23' C22' 62(2) . . . . ?
P1 C18' C23' C22' -168.8(13) . . . . ?
C18' P1 C24 C25 -120.0(4) . . . . ?
C12 P1 C24 C25 136.6(2) . . . . ?
C18 P1 C24 C25 -105.8(3) . . . . ?
Pt1 P1 C24 C25 14.4(2) . . . . ?
C18' P1 C24 C28 52.7(5) . . . . ?
C12 P1 C24 C28 -50.7(3) . . . . ?
C18 P1 C24 C28 66.9(3) . . . . ?
Pt1 P1 C24 C28 -172.9(2) . . . . ?
C18' P1 C24 Fe1 151.1(4) . . . . ?
C12 P1 C24 Fe1 47.8(2) . . . . ?
C18 P1 C24 Fe1 165.4(3) . . . . ?
Pt1 P1 C24 Fe1 -74.5(2) . . . . ?
C28 C24 C25 C26 -0.3(3) . . . . ?
P1 C24 C25 C26 173.95(18) . . . . ?
Fe1 C24 C25 C26 -59.53(18) . . . . ?
C28 C24 C25 Fe1 59.18(16) . . . . ?
P1 C24 C25 Fe1 -126.53(17) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
Fe1 C25 C26 C27 -59.38(19) . . . . ?
C24 C25 C26 Fe1 59.72(17) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
Fe1 C26 C27 C28 -59.43(18) . . . . ?
C25 C26 C27 Fe1 59.22(18) . . . . ?
C26 C27 C28 C24 0.0(3) . . . . ?
Fe1 C27 C28 C24 -59.43(17) . . . . ?
C26 C27 C28 Fe1 59.43(19) . . . . ?
C25 C24 C28 C27 0.2(3) . . . . ?
P1 C24 C28 C27 -173.3(2) . . . . ?
Fe1 C24 C28 C27 59.39(18) . . . . ?
C25 C24 C28 Fe1 -59.17(17) . . . . ?
P1 C24 C28 Fe1 127.4(2) . . . . ?

_refine_diff_density_max         1.253
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.114



