# 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 2023

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

data_fh320
_database_code_depnum_ccdc_archive 'CCDC 2284526'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H29 Fe N2 O2 P Pt, C H2 Cl2'
_chemical_formula_sum            'C38 H31 Cl2 Fe N2 O2 P Pt'
_chemical_formula_weight         900.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9275(7)
_cell_length_b                   12.1821(7)
_cell_length_c                   13.5028(8)
_cell_angle_alpha                90.484(2)
_cell_angle_beta                 92.307(2)
_cell_angle_gamma                115.888(2)
_cell_volume                     1615.12(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9274
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    5.030
_shelx_estimated_absorpt_T_min   0.265
_shelx_estimated_absorpt_T_max   0.539
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            30790
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.610
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7396
_reflns_number_gt                7294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0096P)²+1.2388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0134(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7396
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0127
_refine_ls_wR_factor_ref         0.0307
_refine_ls_wR_factor_gt          0.0306
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.004
_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
Pt Pt 0.68415(2) 0.25207(2) 0.33651(2) 0.00789(3) Uani 1 1 d . . . . .
Fe Fe 0.95946(2) 0.58757(2) 0.30246(2) 0.01235(5) Uani 1 1 d . . . . .
P P 0.77421(4) 0.31172(4) 0.18173(3) 0.00879(7) Uani 1 1 d . . . . .
O1 O 0.56629(12) 0.53389(11) 0.26896(9) 0.0170(2) Uani 1 1 d . . . . .
O2 O 0.59025(11) 0.37015(10) 0.31435(8) 0.0113(2) Uani 1 1 d . . . . .
N1 N 0.64844(13) 0.12433(12) 0.51963(10) 0.0107(2) Uani 1 1 d . . . . .
C2 C 0.61956(15) 0.21078(14) 0.47509(11) 0.0100(3) Uani 1 1 d . . . . .
N3 N 0.55962(13) 0.25096(12) 0.54236(10) 0.0108(2) Uani 1 1 d . . . . .
C4 C 0.55088(16) 0.19092(14) 0.63124(11) 0.0114(3) Uani 1 1 d . . . . .
C5 C 0.60853(16) 0.10980(14) 0.61761(11) 0.0110(3) Uani 1 1 d . . . . .
C6 C 0.50146(17) 0.20619(15) 0.72107(12) 0.0148(3) Uani 1 1 d . . . . .
H6 H 0.462558 0.261648 0.729184 0.018 Uiso 1 1 calc R U . . .
C7 C 0.51223(18) 0.13575(16) 0.79826(12) 0.0174(3) Uani 1 1 d . . . . .
H7 H 0.480610 0.143358 0.861291 0.021 Uiso 1 1 calc R U . . .
C8 C 0.56871(18) 0.05396(16) 0.78482(12) 0.0177(3) Uani 1 1 d . . . . .
H8 H 0.574059 0.007143 0.839292 0.021 Uiso 1 1 calc R U . . .
C9 C 0.61726(17) 0.03841(15) 0.69510(12) 0.0150(3) Uani 1 1 d . . . . .
H9 H 0.654653 -0.018160 0.686854 0.018 Uiso 1 1 calc R U . . .
C10 C 0.72079(15) 0.07516(14) 0.46269(11) 0.0106(3) Uani 1 1 d . . . . .
C11 C 0.75500(15) 0.12888(14) 0.36896(11) 0.0104(3) Uani 1 1 d . . . . .
C12 C 0.83417(17) 0.08895(15) 0.31394(12) 0.0146(3) Uani 1 1 d . . . . .
H12 H 0.862687 0.123416 0.251269 0.017 Uiso 1 1 calc R U . . .
C13 C 0.87290(17) 0.00025(16) 0.34770(13) 0.0170(3) Uani 1 1 d . . . . .
H13 H 0.927069 -0.024142 0.308002 0.020 Uiso 1 1 calc R U . . .
C14 C 0.83321(17) -0.05252(15) 0.43837(13) 0.0160(3) Uani 1 1 d . . . . .
H14 H 0.858212 -0.114131 0.460370 0.019 Uiso 1 1 calc R U . . .
C15 C 0.75631(17) -0.01448(15) 0.49704(12) 0.0137(3) Uani 1 1 d . . . . .
H15 H 0.728561 -0.049391 0.559685 0.016 Uiso 1 1 calc R U . . .
C16 C 0.50802(18) 0.34243(16) 0.53029(13) 0.0162(3) Uani 1 1 d . . . . .
H16A H 0.570421 0.418348 0.565359 0.024 Uiso 1 1 calc R U . . .
H16B H 0.417794 0.312489 0.557765 0.024 Uiso 1 1 calc R U . . .
H16C H 0.501196 0.357873 0.459649 0.024 Uiso 1 1 calc R U . . .
C31 C 0.77576(16) 0.56933(15) 0.34835(12) 0.0130(3) Uani 1 1 d . . . . .
C32 C 0.85355(18) 0.69085(16) 0.31632(14) 0.0188(3) Uani 1 1 d . . . . .
H32 H 0.826809 0.729739 0.264871 0.023 Uiso 1 1 calc R U . . .
C33 C 0.97761(18) 0.74346(16) 0.37458(14) 0.0204(4) Uani 1 1 d . . . . .
H33 H 1.048666 0.823252 0.368347 0.024 Uiso 1 1 calc R U . . .
C34 C 0.97716(18) 0.65608(17) 0.44389(13) 0.0192(3) Uani 1 1 d . . . . .
H34 H 1.047462 0.667746 0.492431 0.023 Uiso 1 1 calc R U . . .
C35 C 0.85293(17) 0.54788(16) 0.42800(12) 0.0149(3) Uani 1 1 d . . . . .
H35 H 0.826111 0.474762 0.463714 0.018 Uiso 1 1 calc R U . . .
C36 C 0.92736(16) 0.45047(14) 0.20364(12) 0.0122(3) Uani 1 1 d . . . . .
C37 C 0.98142(19) 0.56531(16) 0.15557(13) 0.0197(4) Uani 1 1 d . . . . .
H37 H 0.938884 0.587220 0.101609 0.024 Uiso 1 1 calc R U . . .
C38 C 1.11065(19) 0.64095(17) 0.20324(15) 0.0267(4) Uani 1 1 d . . . . .
H38 H 1.168897 0.722384 0.186777 0.032 Uiso 1 1 calc R U . . .
C39 C 1.13713(18) 0.57362(18) 0.27943(15) 0.0249(4) Uani 1 1 d . . . . .
H39 H 1.216592 0.602122 0.322303 0.030 Uiso 1 1 calc R U . . .
C40 C 1.02501(17) 0.45659(16) 0.28079(13) 0.0174(3) Uani 1 1 d . . . . .
H40 H 1.015983 0.393401 0.324863 0.021 Uiso 1 1 calc R U . . .
C41 C 0.63613(16) 0.48665(15) 0.30629(11) 0.0113(3) Uani 1 1 d . . . . .
C42 C 0.66564(16) 0.34154(14) 0.09005(11) 0.0117(3) Uani 1 1 d . . . . .
C43 C 0.52651(17) 0.29623(15) 0.10242(12) 0.0148(3) Uani 1 1 d . . . . .
H43 H 0.488633 0.253682 0.160583 0.018 Uiso 1 1 calc R U . . .
C44 C 0.44240(18) 0.31300(17) 0.02980(13) 0.0187(3) Uani 1 1 d . . . . .
H44 H 0.347353 0.281503 0.038543 0.022 Uiso 1 1 calc R U . . .
C45 C 0.4969(2) 0.37559(17) -0.05534(13) 0.0203(4) Uani 1 1 d . . . . .
H45 H 0.439979 0.389285 -0.103769 0.024 Uiso 1 1 calc R U . . .
C46 C 0.6348(2) 0.41785(16) -0.06913(12) 0.0199(4) Uani 1 1 d . . . . .
H46 H 0.672032 0.459083 -0.127933 0.024 Uiso 1 1 calc R U . . .
C47 C 0.71922(18) 0.40043(16) 0.00240(12) 0.0160(3) Uani 1 1 d . . . . .
H47 H 0.813433 0.428521 -0.008176 0.019 Uiso 1 1 calc R U . . .
C48 C 0.83232(16) 0.22337(14) 0.10145(11) 0.0111(3) Uani 1 1 d . . . . .
C49 C 0.73789(19) 0.10889(16) 0.06515(13) 0.0198(3) Uani 1 1 d . . . . .
H49 H 0.646051 0.077390 0.083665 0.024 Uiso 1 1 calc R U . . .
C50 C 0.7768(2) 0.04058(17) 0.00225(14) 0.0248(4) Uani 1 1 d . . . . .
H50 H 0.711922 -0.037805 -0.021465 0.030 Uiso 1 1 calc R U . . .
C51 C 0.9104(2) 0.08645(18) -0.02617(13) 0.0244(4) Uani 1 1 d . . . . .
H51 H 0.936806 0.040039 -0.069934 0.029 Uiso 1 1 calc R U . . .
C52 C 1.00456(19) 0.19954(18) 0.00934(13) 0.0216(4) Uani 1 1 d . . . . .
H52 H 1.096137 0.230788 -0.009751 0.026 Uiso 1 1 calc R U . . .
C53 C 0.96627(17) 0.26842(16) 0.07314(12) 0.0160(3) Uani 1 1 d . . . . .
H53 H 1.031795 0.346317 0.097340 0.019 Uiso 1 1 calc R U . . .
C1S C 0.25971(19) 0.30286(17) 0.26064(13) 0.0211(4) Uani 1 1 d . . . . .
H1S1 H 0.359251 0.349422 0.254803 0.025 Uiso 1 1 calc R U . . .
H1S2 H 0.214028 0.339035 0.215934 0.025 Uiso 1 1 calc R U . . .
Cl1S Cl 0.20852(5) 0.14838(4) 0.22371(3) 0.02523(9) Uani 1 1 d . . . . .
Cl2S Cl 0.21840(5) 0.31475(5) 0.38376(3) 0.02630(10) 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
Pt C11 2.0104(15) . ?
Pt C2 2.0161(15) . ?
Pt O2 2.1173(11) . ?
Pt P 2.3305(4) . ?
Fe C36 2.0263(15) . ?
Fe C35 2.0356(16) . ?
Fe C37 2.0374(17) . ?
Fe C40 2.0376(17) . ?
Fe C31 2.0434(16) . ?
Fe C34 2.0454(17) . ?
Fe C38 2.0498(18) . ?
Fe C33 2.0539(17) . ?
Fe C39 2.0570(18) . ?
Fe C32 2.0598(17) . ?
P C36 1.7963(16) . ?
P C42 1.8268(16) . ?
P C48 1.8356(16) . ?
O1 C41 1.2349(19) . ?
O2 C41 1.290(2) . ?
N1 C2 1.362(2) . ?
N1 C5 1.398(2) . ?
N1 C10 1.425(2) . ?
C2 N3 1.347(2) . ?
N3 C4 1.396(2) . ?
N3 C16 1.460(2) . ?
C4 C6 1.391(2) . ?
C4 C5 1.399(2) . ?
C5 C9 1.393(2) . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.386(2) . ?
C10 C11 1.417(2) . ?
C11 C12 1.397(2) . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C31 C32 1.429(2) . ?
C31 C35 1.435(2) . ?
C31 C41 1.498(2) . ?
C32 C33 1.419(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.427(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.433(2) . ?
C36 C40 1.438(2) . ?
C37 C38 1.428(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.419(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.418(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C42 C43 1.390(2) . ?
C42 C47 1.401(2) . ?
C43 C44 1.394(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.392(2) . ?
C48 C49 1.393(2) . ?
C49 C50 1.386(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(2) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C1S Cl2S 1.7612(18) . ?
C1S Cl1S 1.7736(19) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 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
C11 Pt C2 79.83(6) . . ?
C11 Pt O2 172.94(5) . . ?
C2 Pt O2 93.98(5) . . ?
C11 Pt P 100.16(5) . . ?
C2 Pt P 175.59(4) . . ?
O2 Pt P 86.27(3) . . ?
C36 Fe C35 118.83(7) . . ?
C36 Fe C37 41.28(7) . . ?
C35 Fe C37 153.49(7) . . ?
C36 Fe C40 41.46(7) . . ?
C35 Fe C40 107.67(7) . . ?
C37 Fe C40 69.27(7) . . ?
C36 Fe C31 108.92(6) . . ?
C35 Fe C31 41.21(6) . . ?
C37 Fe C31 119.24(7) . . ?
C40 Fe C31 129.12(7) . . ?
C36 Fe C34 152.24(7) . . ?
C35 Fe C34 40.93(7) . . ?
C37 Fe C34 164.56(7) . . ?
C40 Fe C34 117.17(7) . . ?
C31 Fe C34 68.84(7) . . ?
C36 Fe C38 69.06(7) . . ?
C35 Fe C38 164.43(8) . . ?
C37 Fe C38 40.89(8) . . ?
C40 Fe C38 68.56(8) . . ?
C31 Fe C38 152.52(8) . . ?
C34 Fe C38 126.11(8) . . ?
C36 Fe C33 166.44(7) . . ?
C35 Fe C33 68.71(7) . . ?
C37 Fe C33 127.27(7) . . ?
C40 Fe C33 150.34(7) . . ?
C31 Fe C33 68.58(7) . . ?
C34 Fe C33 40.59(7) . . ?
C38 Fe C33 106.65(8) . . ?
C36 Fe C39 68.89(7) . . ?
C35 Fe C39 127.13(8) . . ?
C37 Fe C39 68.57(8) . . ?
C40 Fe C39 40.52(7) . . ?
C31 Fe C39 166.44(8) . . ?
C34 Fe C39 106.50(7) . . ?
C38 Fe C39 40.41(9) . . ?
C33 Fe C39 116.77(7) . . ?
C36 Fe C32 129.23(7) . . ?
C35 Fe C32 68.72(7) . . ?
C37 Fe C32 108.50(8) . . ?
C40 Fe C32 167.96(7) . . ?
C31 Fe C32 40.77(7) . . ?
C34 Fe C32 68.19(7) . . ?
C38 Fe C32 118.05(8) . . ?
C33 Fe C32 40.37(7) . . ?
C39 Fe C32 150.76(8) . . ?
C36 P C42 107.99(7) . . ?
C36 P C48 101.83(7) . . ?
C42 P C48 98.38(7) . . ?
C36 P Pt 106.04(5) . . ?
C42 P Pt 116.01(5) . . ?
C48 P Pt 124.99(5) . . ?
C41 O2 Pt 133.72(10) . . ?
C2 N1 C5 110.75(13) . . ?
C2 N1 C10 116.00(13) . . ?
C5 N1 C10 133.02(13) . . ?
N3 C2 N1 106.94(13) . . ?
N3 C2 Pt 137.26(11) . . ?
N1 C2 Pt 115.66(11) . . ?
C2 N3 C4 109.96(13) . . ?
C2 N3 C16 128.14(13) . . ?
C4 N3 C16 121.89(13) . . ?
C6 C4 N3 129.82(15) . . ?
C6 C4 C5 122.87(15) . . ?
N3 C4 C5 107.27(13) . . ?
C9 C5 N1 134.42(15) . . ?
C9 C5 C4 120.49(15) . . ?
N1 C5 C4 105.08(13) . . ?
C7 C6 C4 116.21(15) . . ?
C7 C6 H6 121.9 . . ?
C4 C6 H6 121.9 . . ?
C6 C7 C8 121.14(15) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 122.56(16) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C5 116.72(15) . . ?
C8 C9 H9 121.6 . . ?
C5 C9 H9 121.6 . . ?
C15 C10 C11 123.72(14) . . ?
C15 C10 N1 122.98(14) . . ?
C11 C10 N1 113.29(13) . . ?
C12 C11 C10 114.85(14) . . ?
C12 C11 Pt 130.04(12) . . ?
C10 C11 Pt 115.11(11) . . ?
C13 C12 C11 122.37(15) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 120.67(15) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.34(15) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 119.00(15) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C31 C35 107.58(15) . . ?
C32 C31 C41 123.65(15) . . ?
C35 C31 C41 128.70(15) . . ?
C32 C31 Fe 70.23(10) . . ?
C35 C31 Fe 69.10(9) . . ?
C41 C31 Fe 128.38(11) . . ?
C33 C32 C31 108.27(16) . . ?
C33 C32 Fe 69.60(10) . . ?
C31 C32 Fe 69.00(9) . . ?
C33 C32 H32 125.9 . . ?
C31 C32 H32 125.9 . . ?
Fe C32 H32 127.1 . . ?
C32 C33 C34 108.19(16) . . ?
C32 C33 Fe 70.04(10) . . ?
C34 C33 Fe 69.39(10) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe C33 H33 126.2 . . ?
C33 C34 C35 108.24(15) . . ?
C33 C34 Fe 70.03(10) . . ?
C35 C34 Fe 69.17(9) . . ?
C33 C34 H34 125.9 . . ?
C35 C34 H34 125.9 . . ?
Fe C34 H34 126.5 . . ?
C34 C35 C31 107.71(15) . . ?
C34 C35 Fe 69.91(10) . . ?
C31 C35 Fe 69.69(9) . . ?
C34 C35 H35 126.1 . . ?
C31 C35 H35 126.1 . . ?
Fe C35 H35 125.8 . . ?
C37 C36 C40 107.55(15) . . ?
C37 C36 P 132.71(13) . . ?
C40 C36 P 119.70(12) . . ?
C37 C36 Fe 69.78(9) . . ?
C40 C36 Fe 69.69(9) . . ?
P C36 Fe 127.35(8) . . ?
C38 C37 C36 107.77(17) . . ?
C38 C37 Fe 70.02(10) . . ?
C36 C37 Fe 68.94(9) . . ?
C38 C37 H37 126.1 . . ?
C36 C37 H37 126.1 . . ?
Fe C37 H37 126.5 . . ?
C39 C38 C37 108.27(16) . . ?
C39 C38 Fe 70.06(11) . . ?
C37 C38 Fe 69.09(10) . . ?
C39 C38 H38 125.9 . . ?
C37 C38 H38 125.9 . . ?
Fe C38 H38 126.6 . . ?
C40 C39 C38 108.49(16) . . ?
C40 C39 Fe 69.00(10) . . ?
C38 C39 Fe 69.52(11) . . ?
C40 C39 H39 125.8 . . ?
C38 C39 H39 125.8 . . ?
Fe C39 H39 127.3 . . ?
C39 C40 C36 107.91(16) . . ?
C39 C40 Fe 70.47(10) . . ?
C36 C40 Fe 68.85(9) . . ?
C39 C40 H40 126.0 . . ?
C36 C40 H40 126.0 . . ?
Fe C40 H40 126.2 . . ?
O1 C41 O2 122.23(15) . . ?
O1 C41 C31 118.02(14) . . ?
O2 C41 C31 119.66(13) . . ?
C43 C42 C47 119.17(15) . . ?
C43 C42 P 120.20(12) . . ?
C47 C42 P 120.37(12) . . ?
C42 C43 C44 120.25(15) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.30(16) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 119.56(16) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120.51(16) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C42 120.13(16) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
C53 C48 C49 118.97(15) . . ?
C53 C48 P 122.27(12) . . ?
C49 C48 P 118.72(13) . . ?
C50 C49 C48 120.56(17) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 120.15(17) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 119.74(16) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 120.41(17) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C48 C53 C52 120.18(16) . . ?
C48 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
Cl2S C1S Cl1S 111.19(10) . . ?
Cl2S C1S H1S1 109.4 . . ?
Cl1S C1S H1S1 109.4 . . ?
Cl2S C1S H1S2 109.4 . . ?
Cl1S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_fh410_sq
_database_code_depnum_ccdc_archive 'CCDC 2284527'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H35 Fe N2 O3 P Pt, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C44 H35 Fe N2 O3 P Pt'
_chemical_formula_weight         921.65

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   24.4792(10)
_cell_length_b                   11.2400(5)
_cell_length_c                   26.6119(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.8050(10)
_cell_angle_gamma                90
_cell_volume                     7140.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9703
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.56

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.411
_shelx_estimated_absorpt_T_min   0.405
_shelx_estimated_absorpt_T_max   0.719
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            46973
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8231
_reflns_number_gt                7746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0119P)²+12.0491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.000412(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8231
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0363
_refine_ls_wR_factor_gt          0.0356
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.004
_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
Pt Pt 0.30583(2) 0.61808(2) 0.37528(2) 0.01281(3) Uani 1 1 d . . . . .
Fe Fe 0.30080(2) 0.69261(2) 0.19922(2) 0.01785(6) Uani 1 1 d . . . . .
P P 0.37668(2) 0.62873(4) 0.33026(2) 0.01417(9) Uani 1 1 d . . . . .
O1 O 0.26159(6) 0.84156(12) 0.31226(5) 0.0219(3) Uani 1 1 d . . . . .
O2 O 0.24935(5) 0.64334(11) 0.30456(5) 0.0165(3) Uani 1 1 d . . . . .
N1 N 0.26781(7) 0.59622(15) 0.46962(6) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.24791(8) 0.60868(16) 0.41785(7) 0.0158(3) Uani 1 1 d . . . . .
N3 N 0.19147(6) 0.61265(14) 0.41001(6) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.17522(8) 0.60399(17) 0.45718(7) 0.0194(4) Uani 1 1 d . . . . .
C5 C 0.22400(8) 0.59431(17) 0.49548(7) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.12245(9) 0.60780(19) 0.46822(8) 0.0265(4) Uani 1 1 d . . . . .
H6 H 0.089456 0.614852 0.441755 0.032 Uiso 1 1 calc R U . . .
C7 C 0.12017(10) 0.6008(2) 0.51968(9) 0.0326(5) Uani 1 1 d . . . . .
H7 H 0.084816 0.602401 0.528849 0.039 Uiso 1 1 calc R U . . .
C8 C 0.16889(10) 0.5915(2) 0.55825(9) 0.0324(5) Uani 1 1 d . . . . .
H8 H 0.165807 0.587145 0.593162 0.039 Uiso 1 1 calc R U . . .
C9 C 0.22144(10) 0.58852(19) 0.54739(8) 0.0265(4) Uani 1 1 d . . . . .
H9 H 0.254382 0.582772 0.573988 0.032 Uiso 1 1 calc R U . . .
C10 C 0.32712(8) 0.58813(18) 0.48653(7) 0.0203(4) Uani 1 1 d . . . . .
C11 C 0.35543(8) 0.59591(17) 0.44598(7) 0.0182(4) Uani 1 1 d . . . . .
C12 C 0.41386(8) 0.59263(19) 0.46173(8) 0.0240(4) Uani 1 1 d . . . . .
H12 H 0.435554 0.598898 0.436345 0.029 Uiso 1 1 calc R U . . .
C13 C 0.44140(9) 0.5806(2) 0.51311(8) 0.0312(5) Uani 1 1 d . . . . .
H13 H 0.481189 0.579920 0.522125 0.037 Uiso 1 1 calc R U . . .
C14 C 0.41148(10) 0.5695(2) 0.55110(8) 0.0375(6) Uani 1 1 d . . . . .
H14 H 0.430379 0.559162 0.586068 0.045 Uiso 1 1 calc R U . . .
C15 C 0.35335(9) 0.5736(2) 0.53755(8) 0.0333(5) Uani 1 1 d . . . . .
H15 H 0.331971 0.566523 0.563155 0.040 Uiso 1 1 calc R U . . .
C16 C 0.15198(7) 0.61965(16) 0.36131(7) 0.0161(4) Uani 1 1 d . . . . .
C17 C 0.14767(8) 0.72299(17) 0.33255(7) 0.0194(4) Uani 1 1 d . . . . .
H17 H 0.170199 0.790126 0.345019 0.023 Uiso 1 1 calc R U . . .
C18 C 0.10994(8) 0.72732(19) 0.28512(8) 0.0230(4) Uani 1 1 d . . . . .
H18 H 0.107483 0.796712 0.264363 0.028 Uiso 1 1 calc R U . . .
C19 C 0.07591(8) 0.63039(19) 0.26816(8) 0.0253(4) Uani 1 1 d . . . . .
H19 H 0.049993 0.633646 0.235818 0.030 Uiso 1 1 calc R U . . .
C20 C 0.07949(8) 0.52898(19) 0.29805(8) 0.0263(4) Uani 1 1 d . . . . .
H20 H 0.055267 0.463709 0.286614 0.032 Uiso 1 1 calc R U . . .
C21 C 0.11832(8) 0.52193(18) 0.34473(8) 0.0223(4) Uani 1 1 d . . . . .
H21 H 0.121719 0.451459 0.364893 0.027 Uiso 1 1 calc R U . . .
C31 C 0.23748(8) 0.75520(17) 0.22932(7) 0.0197(4) Uani 1 1 d . . . . .
C32 C 0.21890(8) 0.65784(19) 0.19518(8) 0.0236(4) Uani 1 1 d . . . . .
H32 H 0.204184 0.584537 0.204082 0.020(5) Uiso 1 1 calc R . . . .
C33 C 0.22639(9) 0.6904(2) 0.14560(8) 0.0280(5) Uani 1 1 d . . . . .
H33 H 0.217476 0.642641 0.115440 0.042(7) Uiso 1 1 calc R . . . .
C34 C 0.24961(9) 0.80720(19) 0.14889(8) 0.0272(4) Uani 1 1 d . . . . .
H34 H 0.258969 0.850450 0.121299 0.034(7) Uiso 1 1 calc R . . . .
C35 C 0.25634(9) 0.84774(18) 0.20017(8) 0.0235(4) Uani 1 1 d . . . . .
H35 H 0.270785 0.922914 0.213035 0.029(6) Uiso 1 1 calc R . . . .
C36 C 0.36208(8) 0.63498(16) 0.26007(7) 0.0169(4) Uani 1 1 d . . . . .
C37 C 0.33814(8) 0.53813(17) 0.22753(7) 0.0209(4) Uani 1 1 d . . . . .
H37 H 0.319531 0.471137 0.237703 0.025(6) Uiso 1 1 calc R . . . .
C38 C 0.34708(9) 0.55980(19) 0.17746(8) 0.0272(4) Uani 1 1 d . . . . .
H38 H 0.335775 0.509177 0.148427 0.032(6) Uiso 1 1 calc R . . . .
C39 C 0.37574(9) 0.6698(2) 0.17796(8) 0.0289(5) Uani 1 1 d . . . . .
H39 H 0.386634 0.705796 0.149395 0.041(7) Uiso 1 1 calc R . . . .
C40 C 0.38522(8) 0.71632(18) 0.22876(8) 0.0229(4) Uani 1 1 d . . . . .
H40 H 0.403739 0.788962 0.240102 0.032(6) Uiso 1 1 calc R . . . .
C41 C 0.24980(7) 0.74996(17) 0.28658(7) 0.0174(4) Uani 1 1 d . . . . .
C42 C 0.42378(8) 0.50117(17) 0.33813(7) 0.0182(4) Uani 1 1 d . . . . .
C43 C 0.41243(8) 0.40156(17) 0.36481(8) 0.0227(4) Uani 1 1 d . . . . .
H43 H 0.381212 0.401202 0.380592 0.025(6) Uiso 1 1 calc R . . . .
C44 C 0.44700(9) 0.30190(18) 0.36839(9) 0.0288(5) Uani 1 1 d . . . . .
H44 H 0.439477 0.233817 0.386908 0.029(6) Uiso 1 1 calc R . . . .
C45 C 0.49224(9) 0.30179(19) 0.34508(8) 0.0278(5) Uani 1 1 d . . . . .
H45 H 0.515850 0.233934 0.347797 0.033(6) Uiso 1 1 calc R . . . .
C46 C 0.50305(9) 0.4005(2) 0.31784(8) 0.0274(5) Uani 1 1 d . . . . .
H46 H 0.533871 0.399948 0.301543 0.028(6) Uiso 1 1 calc R . . . .
C47 C 0.46927(8) 0.49973(19) 0.31423(8) 0.0235(4) Uani 1 1 d . . . . .
H47 H 0.476903 0.567303 0.295458 0.036(7) Uiso 1 1 calc R . . . .
C48 C 0.42083(8) 0.75949(17) 0.34849(7) 0.0178(4) Uani 1 1 d . . . . .
C49 C 0.39549(8) 0.87031(17) 0.33643(8) 0.0207(4) Uani 1 1 d . . . . .
H49 H 0.357628 0.874523 0.317849 0.033(7) Uiso 1 1 calc R . . . .
C50 C 0.42521(9) 0.97427(19) 0.35137(8) 0.0266(4) Uani 1 1 d . . . . .
H50 H 0.407777 1.049327 0.342835 0.030(6) Uiso 1 1 calc R . . . .
C51 C 0.48032(10) 0.9686(2) 0.37877(9) 0.0340(5) Uani 1 1 d . . . . .
H51 H 0.500492 1.039752 0.389425 0.041(7) Uiso 1 1 calc R . . . .
C52 C 0.50590(9) 0.8599(2) 0.39056(10) 0.0343(5) Uani 1 1 d . . . . .
H52 H 0.543738 0.856350 0.409243 0.055(9) Uiso 1 1 calc R . . . .
C53 C 0.47655(8) 0.75510(19) 0.37524(8) 0.0261(4) Uani 1 1 d . . . . .
H53 H 0.494598 0.680405 0.383054 0.025(6) Uiso 1 1 calc R . . . .


_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
Pt C2 2.0044(18) . ?
Pt C11 2.0158(18) . ?
Pt O2 2.0930(12) . ?
Pt P 2.3192(5) . ?
Fe C32 2.022(2) . ?
Fe C31 2.0223(19) . ?
Fe C37 2.0279(19) . ?
Fe C38 2.034(2) . ?
Fe C33 2.050(2) . ?
Fe C39 2.052(2) . ?
Fe C36 2.0531(18) . ?
Fe C35 2.059(2) . ?
Fe C40 2.059(2) . ?
Fe C34 2.069(2) . ?
P C42 1.8227(19) . ?
P C36 1.8236(19) . ?
P C48 1.8252(19) . ?
O1 C41 1.234(2) . ?
O2 C41 1.291(2) . ?
N1 C2 1.363(2) . ?
N1 C5 1.397(2) . ?
N1 C10 1.424(2) . ?
C2 N3 1.352(2) . ?
N3 C4 1.402(2) . ?
N3 C16 1.437(2) . ?
C4 C6 1.388(3) . ?
C4 C5 1.392(3) . ?
C5 C9 1.398(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.377(3) . ?
C10 C11 1.408(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 C21 1.385(3) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C31 C32 1.431(3) . ?
C31 C35 1.434(3) . ?
C31 C41 1.488(3) . ?
C32 C33 1.420(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.425(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.433(3) . ?
C36 C40 1.435(3) . ?
C37 C38 1.418(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.420(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.420(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C42 C43 1.387(3) . ?
C42 C47 1.400(3) . ?
C43 C44 1.394(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.393(3) . ?
C48 C49 1.397(3) . ?
C49 C50 1.387(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 H53 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
C2 Pt C11 79.70(7) . . ?
C2 Pt O2 96.10(6) . . ?
C11 Pt O2 175.71(6) . . ?
C2 Pt P 176.80(5) . . ?
C11 Pt P 97.12(6) . . ?
O2 Pt P 87.08(4) . . ?
C32 Fe C31 41.44(8) . . ?
C32 Fe C37 102.37(8) . . ?
C31 Fe C37 118.21(8) . . ?
C32 Fe C38 116.82(9) . . ?
C31 Fe C38 153.15(9) . . ?
C37 Fe C38 40.87(8) . . ?
C32 Fe C33 40.81(8) . . ?
C31 Fe C33 68.85(8) . . ?
C37 Fe C33 120.40(8) . . ?
C38 Fe C33 104.95(9) . . ?
C32 Fe C39 153.84(9) . . ?
C31 Fe C39 164.41(9) . . ?
C37 Fe C39 68.81(9) . . ?
C38 Fe C39 40.67(9) . . ?
C33 Fe C39 121.14(9) . . ?
C32 Fe C36 121.56(8) . . ?
C31 Fe C36 106.71(7) . . ?
C37 Fe C36 41.11(7) . . ?
C38 Fe C36 68.74(8) . . ?
C33 Fe C36 157.87(8) . . ?
C39 Fe C36 68.69(8) . . ?
C32 Fe C35 69.12(9) . . ?
C31 Fe C35 41.12(8) . . ?
C37 Fe C35 156.44(8) . . ?
C38 Fe C35 162.63(8) . . ?
C33 Fe C35 68.17(9) . . ?
C39 Fe C35 128.07(9) . . ?
C36 Fe C35 123.60(8) . . ?
C32 Fe C40 160.87(8) . . ?
C31 Fe C40 126.61(8) . . ?
C37 Fe C40 68.74(8) . . ?
C38 Fe C40 68.20(9) . . ?
C33 Fe C40 158.29(8) . . ?
C39 Fe C40 40.41(8) . . ?
C36 Fe C40 40.86(7) . . ?
C35 Fe C40 111.98(9) . . ?
C32 Fe C34 68.57(9) . . ?
C31 Fe C34 68.43(8) . . ?
C37 Fe C34 158.76(8) . . ?
C38 Fe C34 124.63(8) . . ?
C33 Fe C34 40.49(9) . . ?
C39 Fe C34 110.46(9) . . ?
C36 Fe C34 159.88(8) . . ?
C35 Fe C34 40.05(8) . . ?
C40 Fe C34 125.40(9) . . ?
C42 P C36 97.09(8) . . ?
C42 P C48 106.30(9) . . ?
C36 P C48 102.20(8) . . ?
C42 P Pt 115.24(6) . . ?
C36 P Pt 122.13(6) . . ?
C48 P Pt 111.77(6) . . ?
C41 O2 Pt 113.63(11) . . ?
C2 N1 C5 110.98(16) . . ?
C2 N1 C10 115.91(16) . . ?
C5 N1 C10 133.11(16) . . ?
N3 C2 N1 106.49(16) . . ?
N3 C2 Pt 137.56(14) . . ?
N1 C2 Pt 115.95(13) . . ?
C2 N3 C4 110.03(15) . . ?
C2 N3 C16 126.98(15) . . ?
C4 N3 C16 122.94(15) . . ?
C6 C4 C5 122.36(18) . . ?
C6 C4 N3 130.53(18) . . ?
C5 C4 N3 107.07(16) . . ?
C4 C5 N1 105.41(16) . . ?
C4 C5 C9 120.53(18) . . ?
N1 C5 C9 134.02(19) . . ?
C7 C6 C4 116.8(2) . . ?
C7 C6 H6 121.6 . . ?
C4 C6 H6 121.6 . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C5 117.0(2) . . ?
C8 C9 H9 121.5 . . ?
C5 C9 H9 121.5 . . ?
C15 C10 C11 124.17(19) . . ?
C15 C10 N1 122.62(18) . . ?
C11 C10 N1 113.21(16) . . ?
C12 C11 C10 114.39(17) . . ?
C12 C11 Pt 130.33(15) . . ?
C10 C11 Pt 115.20(13) . . ?
C13 C12 C11 122.5(2) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 119.1(2) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C21 121.54(17) . . ?
C17 C16 N3 119.93(16) . . ?
C21 C16 N3 118.53(17) . . ?
C16 C17 C18 119.08(18) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 119.95(19) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.30(18) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.36(19) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 118.71(19) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C32 C31 C35 107.85(17) . . ?
C32 C31 C41 125.73(17) . . ?
C35 C31 C41 124.51(18) . . ?
C32 C31 Fe 69.27(11) . . ?
C35 C31 Fe 70.80(11) . . ?
C41 C31 Fe 113.13(12) . . ?
C33 C32 C31 107.73(18) . . ?
C33 C32 Fe 70.66(12) . . ?
C31 C32 Fe 69.29(11) . . ?
C33 C32 H32 126.1 . . ?
C31 C32 H32 126.1 . . ?
Fe C32 H32 125.5 . . ?
C32 C33 C34 108.20(18) . . ?
C32 C33 Fe 68.54(11) . . ?
C34 C33 Fe 70.46(12) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe C33 H33 126.7 . . ?
C35 C34 C33 108.41(18) . . ?
C35 C34 Fe 69.59(11) . . ?
C33 C34 Fe 69.05(11) . . ?
C35 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
Fe C34 H34 127.1 . . ?
C34 C35 C31 107.82(19) . . ?
C34 C35 Fe 70.36(12) . . ?
C31 C35 Fe 68.08(11) . . ?
C34 C35 H35 126.1 . . ?
C31 C35 H35 126.1 . . ?
Fe C35 H35 127.0 . . ?
C37 C36 C40 107.11(17) . . ?
C37 C36 P 123.43(14) . . ?
C40 C36 P 127.31(14) . . ?
C37 C36 Fe 68.50(10) . . ?
C40 C36 Fe 69.79(11) . . ?
P C36 Fe 139.74(10) . . ?
C38 C37 C36 108.04(18) . . ?
C38 C37 Fe 69.80(11) . . ?
C36 C37 Fe 70.39(11) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
Fe C37 H37 125.4 . . ?
C37 C38 C39 108.64(18) . . ?
C37 C38 Fe 69.33(11) . . ?
C39 C38 Fe 70.35(12) . . ?
C37 C38 H38 125.7 . . ?
C39 C38 H38 125.7 . . ?
Fe C38 H38 126.2 . . ?
C40 C39 C38 107.80(18) . . ?
C40 C39 Fe 70.05(12) . . ?
C38 C39 Fe 68.98(12) . . ?
C40 C39 H39 126.1 . . ?
C38 C39 H39 126.1 . . ?
Fe C39 H39 126.4 . . ?
C39 C40 C36 108.41(18) . . ?
C39 C40 Fe 69.54(12) . . ?
C36 C40 Fe 69.35(11) . . ?
C39 C40 H40 125.8 . . ?
C36 C40 H40 125.8 . . ?
Fe C40 H40 126.9 . . ?
O1 C41 O2 126.11(17) . . ?
O1 C41 C31 120.24(17) . . ?
O2 C41 C31 113.57(16) . . ?
C43 C42 C47 119.57(18) . . ?
C43 C42 P 120.04(15) . . ?
C47 C42 P 120.24(15) . . ?
C42 C43 C44 119.75(19) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 119.96(19) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C42 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
C53 C48 C49 118.94(18) . . ?
C53 C48 P 124.23(16) . . ?
C49 C48 P 116.76(14) . . ?
C50 C49 C48 120.48(18) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C49 120.0(2) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 120.3(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C48 C53 C52 120.2(2) . . ?
C48 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.072




#===END
