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

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

data_150k-c2m
_database_code_depnum_ccdc_archive 'CCDC 2257410'
loop_
_audit_author_name
_audit_author_address
'Ke Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-03-16 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Fe N14 O4 Pt, H2 O'
_chemical_formula_sum            'C22 H16 Fe N14 O5 Pt'
_chemical_formula_weight         807.43
_chemical_melting_point          ?
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.1950(7)
_cell_length_b                   6.9648(2)
_cell_length_c                   14.6878(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.680(3)
_cell_angle_gamma                90
_cell_volume                     2633.25(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3475
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.6270
_cell_measurement_theta_min      3.7500
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    5.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10230
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.730
_diffrn_reflns_theta_min         3.483
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2825
_reflns_number_total             3297
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.126
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+2.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-N12 = N12-O3
 1.2 with sigma of 0.02
 O2-N6 = N6-O1
 1.2 with sigma of 0.02
 O2-N6 = O1-N6
 1.2 with sigma of 0.02
 O1-N6
 1.21 with sigma of 0.01
 N6-O1
 1.21 with sigma of 0.01
 O2-N6
 1.21 with sigma of 0.01
 N12-O4
 1.21 with sigma of 0.01
 O3-N12
 1.2 with sigma of 0.02
 H12_$1-H5a
 2.2 with sigma of 0.01
 O4-O3
 2.078 with sigma of 0.04
 O2-O1
 2.078 with sigma of 0.04
 O4-N12 \\sim O3-N12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O3, O4, N12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, O2, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5)
6.a Riding coordinates:
 O5(H5a,H5b)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.49665(2) 1.000000 0.24802(2) 0.01219(12) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0096(3) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 1.500000 0.000000 0.0109(3) Uani 1 4 d S T P . .
O1 O 0.1792(3) 0.6368(13) 0.3478(6) 0.052(2) Uani 0.5 1 d D . P A -1
O2 O 0.1211(3) 0.4261(13) 0.3279(5) 0.052(3) Uani 0.5 1 d D . P A -1
O3 O 0.2731(3) 1.6021(13) 0.2095(5) 0.046(2) Uani 0.5 1 d D . P B -1
O4 O 0.2308(3) 1.3649(13) 0.2498(5) 0.045(2) Uani 0.5 1 d D . P B -1
N1 N 0.49891(16) 0.6923(7) 0.4051(3) 0.0130(9) Uani 1 1 d . . . . .
N2 N 0.4238(2) 0.500000 0.4802(4) 0.0154(13) Uani 1 2 d S T P . .
N3 N 0.3933(2) 0.500000 0.3927(4) 0.0206(15) Uani 1 2 d S T P . .
N4 N 0.3427(2) 0.500000 0.4957(4) 0.0300(18) Uani 1 2 d S T P . .
N5 N 0.3009(3) 0.500000 0.5413(5) 0.059(3) Uani 1 2 d S T P . .
N6 N 0.1553(3) 0.500000 0.3781(5) 0.046(2) Uani 1 2 d DS T P . .
N7 N 0.49293(16) 1.3067(7) 0.0907(3) 0.0128(9) Uani 1 1 d . . . . .
N8 N 0.4241(2) 1.500000 -0.0496(4) 0.0162(13) Uani 1 2 d S T P . .
N9 N 0.4049(2) 1.500000 -0.1457(4) 0.0266(17) Uani 1 2 d S T P . .
N10 N 0.3399(2) 1.500000 -0.0702(5) 0.0225(16) Uani 1 2 d S T P . .
N11 N 0.2883(2) 1.500000 -0.0613(4) 0.0273(16) Uani 1 2 d S T P . .
N12 N 0.2365(3) 1.500000 0.1958(5) 0.0353(17) Uani 1 2 d DS T P . .
C1 C 0.49881(19) 0.8005(8) 0.3456(3) 0.0117(10) Uani 1 1 d . . . . .
C2 C 0.3931(3) 0.500000 0.5415(5) 0.030(2) Uani 1 2 d S T P . .
H2 H 0.404165 0.500000 0.606879 0.036 Uiso 1 2 calc R U P . .
C3 C 0.3449(3) 0.500000 0.4050(6) 0.026(2) Uani 1 2 d S T P . .
H3 H 0.315372 0.500000 0.356375 0.032 Uiso 1 2 calc R U P . .
C4 C 0.2570(3) 0.500000 0.4918(6) 0.0222(17) Uani 1 2 d S T P A .
H4 H 0.253730 0.500000 0.426299 0.027 Uiso 1 2 calc R U P . .
C5 C 0.2099(3) 0.500000 0.5328(6) 0.0213(17) Uani 1 2 d S T P . .
C6 C 0.2136(3) 0.500000 0.6291(6) 0.032(2) Uani 1 2 d S T P A .
H6 H 0.246646 0.500000 0.668694 0.038 Uiso 1 2 calc R U P . .
C7 C 0.1689(3) 0.500000 0.6660(6) 0.042(3) Uani 1 2 d S T P . .
H7 H 0.171489 0.500000 0.731394 0.050 Uiso 1 2 calc R U P A .
C8 C 0.1203(3) 0.500000 0.6095(6) 0.034(2) Uani 1 2 d S T P A .
H8 H 0.090016 0.500000 0.636579 0.041 Uiso 1 2 calc R U P . .
C9 C 0.1154(3) 0.500000 0.5160(7) 0.0254(19) Uani 1 2 d S T P . .
H9 H 0.082139 0.500000 0.476985 0.030 Uiso 1 2 calc R U P A .
C10 C 0.1599(3) 0.500000 0.4795(6) 0.029(2) Uani 1 2 d S T P A .
C11 C 0.49437(19) 1.1974(8) 0.1500(3) 0.0117(10) Uani 1 1 d . . . . .
C12 C 0.3853(3) 1.500000 -0.0078(5) 0.0218(17) Uani 1 2 d S T P . .
H12 H 0.387908 1.500000 0.057550 0.026 Uiso 1 2 calc R U P . .
C13 C 0.3546(3) 1.500000 -0.1539(5) 0.029(2) Uani 1 2 d S T P . .
H13 H 0.331098 1.500000 -0.211539 0.035 Uiso 1 2 calc R U P . .
C14 C 0.2767(3) 1.500000 0.0183(5) 0.0240(19) Uani 1 2 d S T P B .
H14 H 0.302883 1.500000 0.072637 0.029 Uiso 1 2 calc R U P . .
C15 C 0.2207(3) 1.500000 0.0241(6) 0.0228(18) Uani 1 2 d S T P . .
C16 C 0.1834(3) 1.500000 -0.0584(6) 0.039(2) Uani 1 2 d S T P B .
H16 H 0.194450 1.500000 -0.116527 0.046 Uiso 1 2 calc R U P . .
C17 C 0.1315(3) 1.500000 -0.0556(6) 0.038(2) Uani 1 2 d S T P . .
H17 H 0.107256 1.500000 -0.112357 0.045 Uiso 1 2 calc R U P B .
C18 C 0.1131(3) 1.500000 0.0269(6) 0.030(2) Uani 1 2 d S T P B .
H18 H 0.076805 1.500000 0.026796 0.037 Uiso 1 2 calc R U P . .
C19 C 0.1485(3) 1.500000 0.1093(7) 0.042(3) Uani 1 2 d S T P . .
H19 H 0.137249 1.500000 0.167153 0.051 Uiso 1 2 calc R U P B .
C20 C 0.2013(3) 1.500000 0.1054(6) 0.029(2) Uani 1 2 d S T P B .
O5 O 0.3969(4) 0.500000 0.2044(5) 0.158(5) Uani 1 2 d S TU P . .
H5A H 0.364944 0.500000 0.191521 0.237 Uiso 1 2 d DR U P . .
H5B H 0.398884 0.500000 0.260831 0.237 Uiso 1 2 d R U P . .


_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 C1 1.990(5) . ?
Pt1 C1 1.990(5) 6_575 ?
Pt1 C11 1.984(6) 6_575 ?
Pt1 C11 1.984(6) . ?
Fe1 N1 1.929(5) 2_656 ?
Fe1 N1 1.929(5) 6_565 ?
Fe1 N1 1.929(5) 5_666 ?
Fe1 N1 1.929(5) . ?
Fe1 N2 1.964(6) . ?
Fe1 N2 1.964(6) 5_666 ?
Fe2 N7 1.927(5) 5_685 ?
Fe2 N7 1.927(5) 6_585 ?
Fe2 N7 1.927(5) . ?
Fe2 N7 1.927(5) 2_655 ?
Fe2 N8 1.987(6) 5_685 ?
Fe2 N8 1.988(6) . ?
O1 N6 1.265(6) . ?
O2 N6 1.168(6) . ?
O3 N12 1.180(7) . ?
O4 N12 1.258(6) . ?
N1 C1 1.154(8) . ?
N2 N3 1.382(8) . ?
N2 C2 1.312(9) . ?
N3 C3 1.316(10) . ?
N4 N5 1.384(9) . ?
N4 C2 1.368(9) . ?
N4 C3 1.343(10) . ?
N5 C4 1.243(10) . ?
N6 C10 1.473(11) . ?
N7 C11 1.152(8) . ?
N8 N9 1.407(8) . ?
N8 C12 1.280(9) . ?
N9 C13 1.300(9) . ?
N10 N11 1.382(8) . ?
N10 C12 1.360(9) . ?
N10 C13 1.355(10) . ?
N11 C14 1.262(10) . ?
N12 C20 1.470(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.468(11) . ?
C5 C6 1.400(11) . ?
C5 C10 1.397(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.355(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.487(11) . ?
C15 C16 1.408(11) . ?
C15 C20 1.381(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(12) . ?
O5 H5A 0.8234 . ?
O5 H5B 0.8205 . ?

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 Pt1 C1 88.6(3) . 6_575 ?
C11 Pt1 C1 179.57(17) . . ?
C11 Pt1 C1 91.9(3) . 6_575 ?
C11 Pt1 C1 91.9(3) 6_575 . ?
C11 Pt1 C1 179.57(17) 6_575 6_575 ?
C11 Pt1 C11 87.7(3) 6_575 . ?
N1 Fe1 N1 87.9(3) . 6_565 ?
N1 Fe1 N1 180.0 . 5_666 ?
N1 Fe1 N1 87.9(3) 2_656 5_666 ?
N1 Fe1 N1 180.00(18) 6_565 2_656 ?
N1 Fe1 N1 92.1(3) 6_565 5_666 ?
N1 Fe1 N1 92.1(3) . 2_656 ?
N1 Fe1 N2 89.16(17) . 5_666 ?
N1 Fe1 N2 90.84(18) 2_656 5_666 ?
N1 Fe1 N2 90.84(17) . . ?
N1 Fe1 N2 90.84(17) 6_565 . ?
N1 Fe1 N2 90.84(17) 5_666 5_666 ?
N1 Fe1 N2 89.16(18) 5_666 . ?
N1 Fe1 N2 89.16(17) 6_565 5_666 ?
N1 Fe1 N2 89.16(17) 2_656 . ?
N2 Fe1 N2 180.0 5_666 . ?
N7 Fe2 N7 91.3(3) 6_585 5_685 ?
N7 Fe2 N7 88.7(3) . 6_585 ?
N7 Fe2 N7 180.0 . 5_685 ?
N7 Fe2 N7 91.3(3) . 2_655 ?
N7 Fe2 N7 180.00(18) 6_585 2_655 ?
N7 Fe2 N7 88.7(3) 2_655 5_685 ?
N7 Fe2 N8 87.96(17) . 5_685 ?
N7 Fe2 N8 92.04(17) 5_685 5_685 ?
N7 Fe2 N8 87.96(17) 6_585 5_685 ?
N7 Fe2 N8 87.96(17) 5_685 . ?
N7 Fe2 N8 92.04(17) . . ?
N7 Fe2 N8 92.04(17) 2_655 5_685 ?
N7 Fe2 N8 87.96(17) 2_655 . ?
N7 Fe2 N8 92.04(17) 6_585 . ?
N8 Fe2 N8 180.0 5_685 . ?
C1 N1 Fe1 176.7(5) . . ?
N3 N2 Fe1 122.2(5) . . ?
C2 N2 Fe1 129.3(5) . . ?
C2 N2 N3 108.5(6) . . ?
C3 N3 N2 106.1(6) . . ?
C2 N4 N5 122.6(6) . . ?
C3 N4 N5 131.5(7) . . ?
C3 N4 C2 105.9(6) . . ?
C4 N5 N4 116.5(7) . . ?
O1 N6 C10 113.8(6) . . ?
O2 N6 O1 118.8(8) . . ?
O2 N6 C10 123.2(7) . . ?
C11 N7 Fe2 172.1(4) . . ?
N9 N8 Fe2 121.0(5) . . ?
C12 N8 Fe2 130.7(5) . . ?
C12 N8 N9 108.3(6) . . ?
C13 N9 N8 105.1(6) . . ?
C12 N10 N11 133.2(7) . . ?
C13 N10 N11 122.2(6) . . ?
C13 N10 C12 104.6(6) . . ?
C14 N11 N10 119.7(6) . . ?
O3 N12 O4 122.0(8) . . ?
O3 N12 C20 120.5(6) . . ?
O4 N12 C20 116.2(6) . . ?
N1 C1 Pt1 176.2(5) . . ?
N2 C2 N4 108.7(6) . . ?
N2 C2 H2 125.7 . . ?
N4 C2 H2 125.7 . . ?
N3 C3 N4 110.9(7) . . ?
N3 C3 H3 124.6 . . ?
N4 C3 H3 124.6 . . ?
N5 C4 H4 119.4 . . ?
N5 C4 C5 121.2(8) . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.6(7) . . ?
C10 C5 C4 122.9(8) . . ?
C10 C5 C6 116.5(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(8) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(8) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(8) . . ?
C10 C9 H9 121.0 . . ?
C5 C10 N6 117.2(7) . . ?
C9 C10 N6 118.7(7) . . ?
C9 C10 C5 124.0(8) . . ?
N7 C11 Pt1 177.5(5) . . ?
N8 C12 N10 110.4(6) . . ?
N8 C12 H12 124.8 . . ?
N10 C12 H12 124.8 . . ?
N9 C13 N10 111.7(7) . . ?
N9 C13 H13 124.2 . . ?
N10 C13 H13 124.2 . . ?
N11 C14 H14 121.2 . . ?
N11 C14 C15 117.6(7) . . ?
C15 C14 H14 121.2 . . ?
C16 C15 C14 119.0(8) . . ?
C20 C15 C14 125.0(7) . . ?
C20 C15 C16 115.9(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(9) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.3(9) . . ?
C20 C19 H19 120.9 . . ?
C15 C20 N12 120.8(7) . . ?
C15 C20 C19 124.2(8) . . ?
C19 C20 N12 115.0(8) . . ?
H5A O5 H5B 96.0 . . ?

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
Fe1 N2 N3 C3 180.000(1) . . . . ?
Fe1 N2 C2 N4 180.000(1) . . . . ?
Fe2 N8 N9 C13 180.000(0) . . . . ?
Fe2 N8 C12 N10 180.000(0) . . . . ?
O1 N6 C10 C5 -55.3(6) . . . . ?
O1 N6 C10 C9 124.7(6) . . . . ?
O2 N6 C10 C5 148.3(7) . . . . ?
O2 N6 C10 C9 -31.7(7) . . . . ?
O3 N12 C20 C15 44.4(7) . . . . ?
O3 N12 C20 C19 -135.6(7) . . . . ?
O4 N12 C20 C15 -123.5(7) . . . . ?
O4 N12 C20 C19 56.5(7) . . . . ?
N2 N3 C3 N4 0.000(1) . . . . ?
N3 N2 C2 N4 0.000(1) . . . . ?
N4 N5 C4 C5 180.000(1) . . . . ?
N5 N4 C2 N2 180.000(1) . . . . ?
N5 N4 C3 N3 180.000(1) . . . . ?
N5 C4 C5 C6 0.000(2) . . . . ?
N5 C4 C5 C10 180.000(2) . . . . ?
N8 N9 C13 N10 0.000(0) . . . . ?
N9 N8 C12 N10 0.000(0) . . . . ?
N10 N11 C14 C15 180.000(0) . . . . ?
N11 N10 C12 N8 180.000(0) . . . . ?
N11 N10 C13 N9 180.000(0) . . . . ?
N11 C14 C15 C16 0.000(0) . . . . ?
N11 C14 C15 C20 180.000(0) . . . . ?
C2 N2 N3 C3 0.000(1) . . . . ?
C2 N4 N5 C4 180.000(1) . . . . ?
C2 N4 C3 N3 0.000(1) . . . . ?
C3 N4 N5 C4 0.000(2) . . . . ?
C3 N4 C2 N2 0.000(1) . . . . ?
C4 C5 C6 C7 180.000(2) . . . . ?
C4 C5 C10 N6 0.000(2) . . . . ?
C4 C5 C10 C9 180.000(2) . . . . ?
C5 C6 C7 C8 0.000(2) . . . . ?
C6 C5 C10 N6 180.000(1) . . . . ?
C6 C5 C10 C9 0.000(2) . . . . ?
C6 C7 C8 C9 0.000(2) . . . . ?
C7 C8 C9 C10 0.000(2) . . . . ?
C8 C9 C10 N6 180.000(2) . . . . ?
C8 C9 C10 C5 0.000(2) . . . . ?
C10 C5 C6 C7 0.000(2) . . . . ?
C12 N8 N9 C13 0.000(0) . . . . ?
C12 N10 N11 C14 0.000(0) . . . . ?
C12 N10 C13 N9 0.000(0) . . . . ?
C13 N10 N11 C14 180.000(0) . . . . ?
C13 N10 C12 N8 0.000(0) . . . . ?
C14 C15 C16 C17 180.000(0) . . . . ?
C14 C15 C20 N12 0.000(0) . . . . ?
C14 C15 C20 C19 180.000(0) . . . . ?
C15 C16 C17 C18 0.000(0) . . . . ?
C16 C15 C20 N12 180.000(0) . . . . ?
C16 C15 C20 C19 0.000(0) . . . . ?
C16 C17 C18 C19 0.000(0) . . . . ?
C17 C18 C19 C20 0.000(0) . . . . ?
C18 C19 C20 N12 180.000(0) . . . . ?
C18 C19 C20 C15 0.000(0) . . . . ?
C20 C15 C16 C17 0.000(0) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_150k-c2m            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Reflections shadowed by beam-stop.
;
_vrf_PLAT975_150k-c2m            
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From O5      .       1.59 eA-3  
RESPONSE: The alert arises due to ineffective absorption corrections.
;
_vrf_PLAT976_150k-c2m            
;
PROBLEM: Check Calcd Resid. Dens.  0.44Ang From O5      .      -1.60 eA-3  
RESPONSE:  The alert arises due to ineffective absorption corrections.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_280k-c2m
_database_code_depnum_ccdc_archive 'CCDC 2257412'
loop_
_audit_author_name
_audit_author_address
'Ke Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-03-16 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Fe N14 O4 Pt, H2 O'
_chemical_formula_sum            'C22 H16 Fe N14 O5 Pt'
_chemical_formula_weight         807.43
_chemical_melting_point          ?
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.6222(8)
_cell_length_b                   7.2969(2)
_cell_length_c                   15.1034(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.271(3)
_cell_angle_gamma                90
_cell_volume                     2886.96(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    280
_cell_measurement_theta_max      28.7500
_cell_measurement_theta_min      3.6300
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    5.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19614
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.672
_diffrn_reflns_theta_min         3.617
_diffrn_ambient_temperature      280
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  
'CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3060
_reflns_number_total             3708
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+2.8191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-N12 = N12-O3
 1.2 with sigma of 0.02
 O2-N6 = N6-O1
 1.2 with sigma of 0.02
 O2-N6 = O1-N6
 1.2 with sigma of 0.02
 O1-N6
 1.21 with sigma of 0.01
 N6-O1
 1.21 with sigma of 0.01
 O2-N6
 1.21 with sigma of 0.01
 N12-O4
 1.21 with sigma of 0.01
 O3-N12
 1.2 with sigma of 0.02
 H12_$1-H5a
 2.2 with sigma of 0.01
 O4-O3
 2.078 with sigma of 0.04
 O2-O1
 2.078 with sigma of 0.04
 O4-N12 \\sim O3-N12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O3, O4, N12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, O2, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5)
6.a Riding coordinates:
 O5(H5a,H5b)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.49851(2) 1.000000 0.24852(2) 0.01809(6) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.01680(15) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 1.500000 0.000000 0.01928(16) Uani 1 4 d S T P . .
O1 O 0.1709(3) 0.6400(10) 0.3534(4) 0.117(2) Uani 0.5 1 d D . P A -1
O2 O 0.1208(2) 0.4147(9) 0.3376(4) 0.110(3) Uani 0.5 1 d D . P A -1
O3 O 0.2696(2) 1.6074(10) 0.2024(4) 0.109(2) Uani 0.5 1 d D . P B -1
O4 O 0.2302(3) 1.3769(10) 0.2484(4) 0.112(2) Uani 0.5 1 d D . P B -1
N1 N 0.50156(10) 0.7043(4) 0.39939(17) 0.0301(6) Uani 1 1 d . . . . .
N2 N 0.41670(13) 0.500000 0.4737(2) 0.0314(8) Uani 1 2 d S T P . .
N3 N 0.38683(15) 0.500000 0.3897(3) 0.0478(11) Uani 1 2 d S T P . .
N4 N 0.33701(14) 0.500000 0.4897(2) 0.0475(11) Uani 1 2 d S T P . .
N5 N 0.29596(15) 0.500000 0.5351(3) 0.0756(17) Uani 1 2 d S T P . .
N6 N 0.15082(19) 0.500000 0.3849(4) 0.0811(16) Uani 1 2 d DS T P . .
N7 N 0.49191(10) 1.2952(4) 0.09671(17) 0.0323(6) Uani 1 1 d . . . . .
N8 N 0.41658(14) 1.500000 -0.0527(2) 0.0347(9) Uani 1 2 d S T P . .
N9 N 0.39716(16) 1.500000 -0.1447(3) 0.0624(14) Uani 1 2 d S T P . .
N10 N 0.33386(15) 1.500000 -0.0692(3) 0.0454(11) Uani 1 2 d S T P . .
N11 N 0.28232(14) 1.500000 -0.0605(3) 0.0524(11) Uani 1 2 d S T P . .
N12 N 0.23521(18) 1.500000 0.1918(3) 0.0755(15) Uani 1 2 d DS T P . .
C1 C 0.50095(11) 0.8094(4) 0.34303(18) 0.0242(6) Uani 1 1 d . . . . .
C2 C 0.38615(16) 0.500000 0.5319(3) 0.0483(13) Uani 1 2 d S T P . .
H2 H 0.396685 0.500000 0.594039 0.058 Uiso 1 2 calc R U P . .
C3 C 0.33966(19) 0.500000 0.4002(3) 0.0530(15) Uani 1 2 d S T P . .
H3 H 0.311627 0.500000 0.353635 0.064 Uiso 1 2 calc R U P . .
C4 C 0.25270(18) 0.500000 0.4891(4) 0.0463(12) Uani 1 2 d S T P A .
H4 H 0.248752 0.500000 0.426672 0.056 Uiso 1 2 calc R U P . .
C5 C 0.20732(18) 0.500000 0.5322(4) 0.0467(13) Uani 1 2 d S T P . .
C6 C 0.2115(2) 0.500000 0.6243(4) 0.0723(19) Uani 1 2 d S T P A .
H6 H 0.243660 0.500000 0.660409 0.087 Uiso 1 2 calc R U P . .
C7 C 0.1687(2) 0.500000 0.6638(4) 0.086(2) Uani 1 2 d S T P . .
H7 H 0.172417 0.500000 0.726176 0.104 Uiso 1 2 calc R U P A .
C8 C 0.1201(2) 0.500000 0.6119(5) 0.0737(19) Uani 1 2 d S T P A .
H8 H 0.091461 0.500000 0.639253 0.088 Uiso 1 2 calc R U P . .
C9 C 0.1148(2) 0.500000 0.5208(5) 0.0604(17) Uani 1 2 d S T P . .
H9 H 0.082569 0.500000 0.484775 0.072 Uiso 1 2 calc R U P A .
C10 C 0.1579(2) 0.500000 0.4832(4) 0.0536(14) Uani 1 2 d S T P A .
C11 C 0.49479(12) 1.1900(4) 0.15364(19) 0.0252(6) Uani 1 1 d . . . . .
C12 C 0.37856(16) 1.500000 -0.0097(3) 0.0369(10) Uani 1 2 d S T P . .
H12 H 0.381467 1.500000 0.052552 0.044 Uiso 1 2 calc R U P . .
C13 C 0.3478(2) 1.500000 -0.1517(3) 0.0677(18) Uani 1 2 d S T P . .
H13 H 0.324956 1.500000 -0.205999 0.081 Uiso 1 2 calc R U P . .
C14 C 0.27154(18) 1.500000 0.0173(3) 0.0446(12) Uani 1 2 d S T P B .
H14 H 0.297049 1.500000 0.068122 0.054 Uiso 1 2 calc R U P . .
C15 C 0.21721(17) 1.500000 0.0252(4) 0.0408(11) Uani 1 2 d S T P . .
C16 C 0.17926(19) 1.500000 -0.0527(4) 0.0613(16) Uani 1 2 d S T P B .
H16 H 0.188861 1.500000 -0.108961 0.074 Uiso 1 2 calc R U P . .
C17 C 0.1285(2) 1.500000 -0.0472(4) 0.0676(17) Uani 1 2 d S T P . .
H17 H 0.104293 1.500000 -0.099904 0.081 Uiso 1 2 calc R U P B .
C18 C 0.1125(2) 1.500000 0.0339(4) 0.0581(16) Uani 1 2 d S T P B .
H18 H 0.077870 1.500000 0.036535 0.070 Uiso 1 2 calc R U P . .
C19 C 0.1481(2) 1.500000 0.1111(4) 0.0666(18) Uani 1 2 d S T P . .
H19 H 0.137975 1.500000 0.166920 0.080 Uiso 1 2 calc R U P B .
C20 C 0.19895(19) 1.500000 0.1055(4) 0.0506(14) Uani 1 2 d S T P B .
O5 O 0.3959(2) 0.500000 0.2005(3) 0.199(3) Uani 1 2 d S TU P . .
H5A H 0.363915 0.500000 0.187558 0.298 Uiso 1 2 d DR U P . .
H5B H 0.397855 0.500000 0.256868 0.298 Uiso 1 2 d R U P . .


_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 C1 1.986(3) . ?
Pt1 C1 1.986(3) 6_575 ?
Pt1 C11 1.984(3) 6_575 ?
Pt1 C11 1.984(3) . ?
Fe1 N1 2.134(3) 2_656 ?
Fe1 N1 2.134(3) 5_666 ?
Fe1 N1 2.134(3) 6_565 ?
Fe1 N1 2.134(3) . ?
Fe1 N2 2.182(3) 5_666 ?
Fe1 N2 2.182(3) . ?
Fe2 N7 2.127(3) 2_655 ?
Fe2 N7 2.127(3) 5_685 ?
Fe2 N7 2.127(3) 6_585 ?
Fe2 N7 2.127(3) . ?
Fe2 N8 2.221(4) . ?
Fe2 N8 2.221(4) 5_685 ?
O1 N6 1.284(5) . ?
O2 N6 1.154(5) . ?
O3 N12 1.194(5) . ?
O4 N12 1.263(5) . ?
N1 C1 1.143(4) . ?
N2 N3 1.372(5) . ?
N2 C2 1.299(5) . ?
N3 C3 1.293(6) . ?
N4 N5 1.390(5) . ?
N4 C2 1.349(5) . ?
N4 C3 1.365(6) . ?
N5 C4 1.234(6) . ?
N6 C10 1.462(7) . ?
N7 C11 1.145(4) . ?
N8 N9 1.394(5) . ?
N8 C12 1.296(6) . ?
N9 C13 1.299(6) . ?
N10 N11 1.402(5) . ?
N10 C12 1.357(5) . ?
N10 C13 1.362(6) . ?
N11 C14 1.257(6) . ?
N12 C20 1.477(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.471(7) . ?
C5 C6 1.375(8) . ?
C5 C10 1.391(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.472(6) . ?
C15 C16 1.407(7) . ?
C15 C20 1.385(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(7) . ?
O5 H5A 0.8383 . ?
O5 H5B 0.8442 . ?

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 Pt1 C1 88.93(16) . 6_575 ?
C11 Pt1 C1 179.02(9) 6_575 6_575 ?
C11 Pt1 C1 91.18(14) 6_575 . ?
C11 Pt1 C1 179.03(9) . . ?
C11 Pt1 C1 91.18(14) . 6_575 ?
C11 Pt1 C11 88.69(16) 6_575 . ?
N1 Fe1 N1 180.00(10) 6_565 2_656 ?
N1 Fe1 N1 91.39(14) 6_565 5_666 ?
N1 Fe1 N1 91.39(14) 2_656 . ?
N1 Fe1 N1 88.61(14) 6_565 . ?
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N1 88.61(14) 2_656 5_666 ?
N1 Fe1 N2 88.93(10) 6_565 5_666 ?
N1 Fe1 N2 91.07(10) . . ?
N1 Fe1 N2 88.93(10) 5_666 . ?
N1 Fe1 N2 91.07(10) 5_666 5_666 ?
N1 Fe1 N2 91.07(10) 2_656 5_666 ?
N1 Fe1 N2 91.07(10) 6_565 . ?
N1 Fe1 N2 88.93(10) 2_656 . ?
N1 Fe1 N2 88.93(10) . 5_666 ?
N2 Fe1 N2 180.0 5_666 . ?
N7 Fe2 N7 90.73(15) . 2_655 ?
N7 Fe2 N7 180.0 . 5_685 ?
N7 Fe2 N7 90.73(15) 6_585 5_685 ?
N7 Fe2 N7 180.00(10) 6_585 2_655 ?
N7 Fe2 N7 89.27(15) . 6_585 ?
N7 Fe2 N7 89.27(15) 2_655 5_685 ?
N7 Fe2 N8 91.64(10) . . ?
N7 Fe2 N8 88.36(10) 2_655 . ?
N7 Fe2 N8 88.36(10) 6_585 5_685 ?
N7 Fe2 N8 91.64(10) 6_585 . ?
N7 Fe2 N8 91.64(10) 2_655 5_685 ?
N7 Fe2 N8 91.64(10) 5_685 5_685 ?
N7 Fe2 N8 88.36(10) . 5_685 ?
N7 Fe2 N8 88.36(10) 5_685 . ?
N8 Fe2 N8 180.00(7) . 5_685 ?
C1 N1 Fe1 177.1(3) . . ?
N3 N2 Fe1 124.8(3) . . ?
C2 N2 Fe1 128.0(3) . . ?
C2 N2 N3 107.2(4) . . ?
C3 N3 N2 107.6(4) . . ?
C2 N4 N5 123.2(4) . . ?
C2 N4 C3 104.6(4) . . ?
C3 N4 N5 132.2(4) . . ?
C4 N5 N4 117.4(4) . . ?
O1 N6 C10 113.0(4) . . ?
O2 N6 O1 119.1(6) . . ?
O2 N6 C10 125.3(5) . . ?
C11 N7 Fe2 170.1(3) . . ?
N9 N8 Fe2 121.8(3) . . ?
C12 N8 Fe2 129.9(3) . . ?
C12 N8 N9 108.4(4) . . ?
C13 N9 N8 105.7(4) . . ?
C12 N10 N11 134.1(4) . . ?
C12 N10 C13 104.8(4) . . ?
C13 N10 N11 121.1(4) . . ?
C14 N11 N10 118.6(4) . . ?
O3 N12 O4 123.2(6) . . ?
O3 N12 C20 118.9(4) . . ?
O4 N12 C20 117.7(4) . . ?
N1 C1 Pt1 177.4(3) . . ?
N2 C2 N4 110.5(4) . . ?
N2 C2 H2 124.7 . . ?
N4 C2 H2 124.7 . . ?
N3 C3 N4 110.1(4) . . ?
N3 C3 H3 124.9 . . ?
N4 C3 H3 124.9 . . ?
N5 C4 H4 119.7 . . ?
N5 C4 C5 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 C10 115.9(5) . . ?
C10 C5 C4 122.6(5) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(6) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(6) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.5(5) . . ?
C10 C9 H9 120.8 . . ?
C5 C10 N6 118.6(5) . . ?
C9 C10 N6 117.1(5) . . ?
C9 C10 C5 124.3(6) . . ?
N7 C11 Pt1 177.6(3) . . ?
N8 C12 N10 109.9(4) . . ?
N8 C12 H12 125.1 . . ?
N10 C12 H12 125.1 . . ?
N9 C13 N10 111.2(4) . . ?
N9 C13 H13 124.4 . . ?
N10 C13 H13 124.4 . . ?
N11 C14 H14 121.1 . . ?
N11 C14 C15 117.8(4) . . ?
C15 C14 H14 121.1 . . ?
C16 C15 C14 120.1(5) . . ?
C20 C15 C14 125.0(4) . . ?
C20 C15 C16 114.9(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 N12 119.8(5) . . ?
C19 C20 N12 116.3(5) . . ?
C19 C20 C15 123.9(5) . . ?
H5A O5 H5B 96.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N3 C3 180.000(1) . . . . ?
Fe1 N2 C2 N4 180.000(1) . . . . ?
Fe2 N8 N9 C13 180.000(0) . . . . ?
Fe2 N8 C12 N10 180.000(0) . . . . ?
O1 N6 C10 C5 -59.8(5) . . . . ?
O1 N6 C10 C9 120.2(5) . . . . ?
O2 N6 C10 C5 138.6(6) . . . . ?
O2 N6 C10 C9 -41.4(6) . . . . ?
O3 N12 C20 C15 48.6(5) . . . . ?
O3 N12 C20 C19 -131.4(5) . . . . ?
O4 N12 C20 C15 -126.5(5) . . . . ?
O4 N12 C20 C19 53.5(5) . . . . ?
N2 N3 C3 N4 0.000(1) . . . . ?
N3 N2 C2 N4 0.000(1) . . . . ?
N4 N5 C4 C5 180.000(1) . . . . ?
N5 N4 C2 N2 180.000(1) . . . . ?
N5 N4 C3 N3 180.000(1) . . . . ?
N5 C4 C5 C6 0.000(1) . . . . ?
N5 C4 C5 C10 180.000(1) . . . . ?
N8 N9 C13 N10 0.000(0) . . . . ?
N9 N8 C12 N10 0.000(0) . . . . ?
N10 N11 C14 C15 180.0 . . . . ?
N11 N10 C12 N8 180.0 . . . . ?
N11 N10 C13 N9 180.000(0) . . . . ?
N11 C14 C15 C16 0.000(0) . . . . ?
N11 C14 C15 C20 180.000(0) . . . . ?
C2 N2 N3 C3 0.000(1) . . . . ?
C2 N4 N5 C4 180.000(1) . . . . ?
C2 N4 C3 N3 0.000(1) . . . . ?
C3 N4 N5 C4 0.000(1) . . . . ?
C3 N4 C2 N2 0.000(1) . . . . ?
C4 C5 C6 C7 180.000(1) . . . . ?
C4 C5 C10 N6 0.000(1) . . . . ?
C4 C5 C10 C9 180.000(1) . . . . ?
C5 C6 C7 C8 0.000(2) . . . . ?
C6 C5 C10 N6 180.000(1) . . . . ?
C6 C5 C10 C9 0.000(1) . . . . ?
C6 C7 C8 C9 0.000(2) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C8 C9 C10 N6 180.000(1) . . . . ?
C8 C9 C10 C5 0.000(1) . . . . ?
C10 C5 C6 C7 0.000(1) . . . . ?
C12 N8 N9 C13 0.000(0) . . . . ?
C12 N10 N11 C14 0.000(0) . . . . ?
C12 N10 C13 N9 0.000(0) . . . . ?
C13 N10 N11 C14 180.000(0) . . . . ?
C13 N10 C12 N8 0.000(0) . . . . ?
C14 C15 C16 C17 180.000(0) . . . . ?
C14 C15 C20 N12 0.0 . . . . ?
C14 C15 C20 C19 180.000(0) . . . . ?
C15 C16 C17 C18 0.000(0) . . . . ?
C16 C15 C20 N12 180.000(0) . . . . ?
C16 C15 C20 C19 0.000(0) . . . . ?
C16 C17 C18 C19 0.000(0) . . . . ?
C17 C18 C19 C20 0.000(0) . . . . ?
C18 C19 C20 N12 180.000(0) . . . . ?
C18 C19 C20 C15 0.000(0) . . . . ?
C20 C15 C16 C17 0.000(0) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_280k-c2m            
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5A      .     Please Check 
RESPONSE: There is no other potential acceptor for the H5A present.
;
_vrf_PLAT910_280k-c2m            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Reflections shadowed by beam-stop.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_250k-dry-c2m
_database_code_depnum_ccdc_archive 'CCDC 2257414'
loop_
_audit_author_name
_audit_author_address
'Ke Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-03-16 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Fe N14 O4 Pt'
_chemical_formula_sum            'C22 H14 Fe N14 O4 Pt'
_chemical_formula_weight         789.41
_chemical_melting_point          ?
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.2968(16)
_cell_length_b                   7.2061(4)
_cell_length_c                   14.9288(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.444(6)
_cell_angle_gamma                90
_cell_volume                     2798.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4279
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      30.0210
_cell_measurement_theta_min      3.9280
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    5.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11948
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         3.604
_diffrn_ambient_temperature      250.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  14.00   0.25    5.85    --    0.10 -38.00 -90.00  332
  2  ω    -47.00  31.00   0.25    5.85    --    0.10 -82.00 -90.00  312
  3  ω    -15.00  17.00   0.25    5.85    --    0.10 -82.00 150.00  128
  4  ω    -12.00  32.00   0.25    5.85    --    0.10  38.00  60.00  176
  5  ω    -41.00 -16.00   0.25    5.85    --    0.10 -82.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2071
_reflns_number_total             2687
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         4.438
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     1558
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+7.8949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N12B-C16B
 1.3 with sigma of 0.02
3. Restrained planarity
 N2, N5B, N3A, N3B, N6B, N6A, N4A, N4B, N5A, C2A, C2B, C3A, C3B, C4A, C4B, C5A,
  C6A, C7A, C8A, C9A, C10A, C5B, C6B, C7B, C8B, C9B, C10B
 with sigma of 0.1
 N10A, N12A, N9A, N11A, N8, N9B, N10B, N11B, N12B, C18A, C13B, C18B, C16A,
 C12B, C20B, C16B, C20A, C14B, C12A, C13A, C14A, C19B, C17B, C15B, C19A, C15A,
 C17A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3B)=Sof(O1B)=Sof(O4B)=Sof(O2B)=Sof(N5B)=Sof(N3B)=Sof(N6B)=Sof(N9B)=
 Sof(N4B)=Sof(N10B)=Sof(N11B)=Sof(N12B)=Sof(C13B)=Sof(H13B)=Sof(C2B)=Sof(H2B)=
 Sof(C3B)=Sof(H3B)=Sof(C12B)=Sof(H12B)=Sof(C20B)=Sof(H20B)=Sof(C19B)=Sof(H19B)=
 Sof(C18B)=Sof(H18B)=Sof(C17B)=Sof(H17B)=Sof(C16B)=Sof(C15B)=Sof(C4B)=Sof(H4B)=
 Sof(C14B)=Sof(H14B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=0.5*(1-FVAR(2))
 Sof(O1A)=Sof(O3A)=Sof(O2A)=Sof(O4A)=Sof(N10A)=Sof(N12A)=Sof(N9A)=Sof(N3A)=
 Sof(N11A)=Sof(N6A)=Sof(N4A)=Sof(N5A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C2A)=Sof(H2A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=0.5*FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C18A(H18A), C19A(H19A), C16A(H16A), C17A(H17A), C13B(H13B), C2A(H2A),
 C2B(H2B), C3A(H3A), C3B(H3B), C12B(H12B), C4A(H4A), C20B(H20B), C19B(H19B),
 C18B(H18B), C17B(H17B), C4B(H4B), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A),
 C14B(H14B), C12A(H12A), C13A(H13A), C14A(H14A), C6B(H6B), C7B(H7B), C8B(H8B),
 C9B(H9B)
7.b Fitted hexagon refined as free rotating group:
 C18A(C19A,C20A,C15A,C16A,C17A), C20B(C19B,C18B,C17B,C16B,C15B), C5A(C6A,C7A,
 C8A,C9A,C10A), C5B(C6B,C7B,C8B,C9B,C10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.50065(2) 0.000000 0.74773(2) 0.02489(15) Uani 1 2 d S TU P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0207(3) Uani 1 4 d S T P A .
Fe2 Fe 0.500000 -0.500000 1.000000 0.0224(3) Uani 1 4 d S T P A .
O1A O 0.8777(7) 0.416(4) 0.6603(14) 0.101(7) Uani 0.337(3) 1 d . U P A 1
O3B O 0.8744(17) -0.403(8) 1.158(3) 0.100(10) Uani 0.163(3) 1 d . U P A 2
O1B O 0.783(2) 0.648(10) 0.242(3) 0.124(14) Uani 0.163(3) 1 d . U P A 2
O3A O 0.7325(8) -0.601(4) 0.8000(14) 0.109(7) Uani 0.337(3) 1 d . U P A 1
O2A O 0.8241(9) 0.655(4) 0.6489(15) 0.099(6) Uani 0.337(3) 1 d . U P A 1
O4A O 0.7774(9) -0.343(5) 0.7523(15) 0.115(7) Uani 0.337(3) 1 d . U P A 1
O4B O 0.822(2) -0.645(9) 1.139(4) 0.112(11) Uani 0.163(3) 1 d . U P A 2
O2B O 0.7332(17) 0.386(8) 0.308(3) 0.104(11) Uani 0.163(3) 1 d . U P A 2
N1 N 0.4953(2) 0.3019(8) 0.5948(3) 0.0364(12) Uani 1 1 d . U . . .
N10A N 0.6667(5) -0.500000 1.0693(12) 0.048(3) Uani 0.674(5) 2 d S TU P A 1
N7 N 0.5081(2) -0.2947(8) 0.9023(3) 0.0380(12) Uani 1 1 d . U . . .
N2 N 0.5795(3) 0.500000 0.5326(6) 0.0452(18) Uani 1 2 d S TU P . .
N5B N 0.7190(10) 0.500000 0.558(2) 0.063(6) Uani 0.326(5) 2 d S TU P A 2
N12A N 0.7668(7) -0.500000 0.8083(12) 0.094(5) Uani 0.674(5) 2 d S TU P A 1
N9A N 0.6013(7) -0.500000 1.1471(12) 0.068(5) Uani 0.674(5) 2 d S TU P A 1
N3A N 0.6062(6) 0.500000 0.6116(10) 0.055(4) Uani 0.674(5) 2 d S TU P A 1
N11A N 0.7181(5) -0.500000 1.0597(9) 0.054(3) Uani 0.674(5) 2 d S TU P A 1
N3B N 0.5993(14) 0.500000 0.642(3) 0.064(7) Uani 0.326(5) 2 d S TU P A 2
N6B N 0.7674(16) 0.500000 0.309(3) 0.101(8) Uani 0.326(5) 2 d S TU P A 2
N6A N 0.8478(6) 0.500000 0.6160(12) 0.077(4) Uani 0.674(5) 2 d S TU P A 1
N8 N 0.5821(3) -0.500000 1.0479(6) 0.0496(19) Uani 1 2 d S TU P . .
N4A N 0.6587(5) 0.500000 0.5125(10) 0.045(3) Uani 0.674(5) 2 d S TU P A 1
N9B N 0.6082(19) -0.500000 1.121(3) 0.069(6) Uani 0.326(5) 2 d S TU P A 2
N4B N 0.6671(13) 0.500000 0.564(3) 0.057(6) Uani 0.326(5) 2 d S TU P A 2
N10B N 0.6590(13) -0.500000 1.013(3) 0.063(6) Uani 0.326(5) 2 d S TU P A 2
N11B N 0.6992(13) -0.500000 0.963(2) 0.075(7) Uani 0.326(5) 2 d S TU P A 2
N12B N 0.8465(18) -0.500000 1.117(2) 0.099(8) Uani 0.326(5) 2 d DS TU P A 2
N5A N 0.7010(6) 0.500000 0.4660(9) 0.060(4) Uani 0.674(5) 2 d S TU P A 1
C1 C 0.4967(2) 0.1951(9) 0.6511(4) 0.0316(13) Uani 1 1 d . U . . .
C18A C 0.8913(3) -0.500000 0.9624(8) 0.051(4) Uani 0.674(5) 2 d GS TU P A 1
H18A H 0.926756 -0.500000 0.959008 0.062 Uiso 0.674(5) 2 calc R U P A 1
C19A C 0.8559(4) -0.500(2) 0.8835(6) 0.073(5) Uani 0.674(5) 2 d G TU P A 1
H19A H 0.867402 -0.500000 0.826764 0.088 Uiso 0.674(5) 2 calc R U P A 1
C20A C 0.8036(4) -0.500(3) 0.8885(7) 0.071(4) Uani 0.674(5) 2 d G TU P A 1
C15A C 0.7866(3) -0.500(3) 0.9724(8) 0.050(3) Uani 0.674(5) 2 d G TU P A 1
C16A C 0.8220(4) -0.500(3) 1.0513(7) 0.061(4) Uani 0.674(5) 2 d G TU P A 1
H16A H 0.810556 -0.500000 1.108077 0.073 Uiso 0.674(5) 2 calc R U P A 1
C17A C 0.8744(3) -0.500(2) 1.0463(7) 0.059(4) Uani 0.674(5) 2 d G TU P A 1
H17A H 0.898333 -0.500000 1.099667 0.071 Uiso 0.674(5) 2 calc R U P A 1
C13B C 0.6565(17) -0.500000 1.105(4) 0.067(6) Uani 0.326(5) 2 d S TU P A 2
H13B H 0.685419 -0.500000 1.149795 0.081 Uiso 0.326(5) 2 calc R U P A 2
C2A C 0.6090(6) 0.500000 0.4676(12) 0.043(3) Uani 0.674(5) 2 d S TU P A 1
H2A H 0.598248 0.500000 0.404697 0.052 Uiso 0.674(5) 2 calc R U P A 1
C11 C 0.5052(2) -0.1917(8) 0.8435(4) 0.0297(12) Uani 1 1 d . U . . .
C2B C 0.6246(15) 0.500000 0.506(3) 0.049(6) Uani 0.326(5) 2 d S TU P A 2
H2B H 0.626679 0.500000 0.443978 0.059 Uiso 0.326(5) 2 calc R U P A 2
C3A C 0.6541(7) 0.500000 0.6007(15) 0.051(4) Uani 0.674(5) 2 d S TU P A 1
H3A H 0.681839 0.500000 0.648123 0.061 Uiso 0.674(5) 2 calc R U P A 1
C3B C 0.6511(15) 0.500000 0.645(3) 0.066(7) Uani 0.326(5) 2 d S TU P A 2
H3B H 0.673861 0.500000 0.700065 0.080 Uiso 0.326(5) 2 calc R U P A 2
C12B C 0.6134(16) -0.500000 0.976(3) 0.056(6) Uani 0.326(5) 2 d S TU P A 2
H12B H 0.601737 -0.500000 0.912946 0.068 Uiso 0.326(5) 2 calc R U P A 2
C4A C 0.7429(7) 0.500000 0.5118(14) 0.045(3) Uani 0.674(5) 2 d S TU P A 1
H4A H 0.745026 0.500000 0.575220 0.054 Uiso 0.674(5) 2 calc R U P A 1
C20B C 0.7872(8) -0.500000 0.884(2) 0.088(7) Uani 0.326(5) 2 d GS TU P A 2
H20B H 0.754571 -0.500000 0.848003 0.105 Uiso 0.326(5) 2 calc R U P A 2
C19B C 0.8312(12) -0.500(2) 0.8422(17) 0.089(8) Uani 0.326(5) 2 d G TU P A 2
H19B H 0.828407 -0.500000 0.778738 0.107 Uiso 0.326(5) 2 calc R U P A 2
C18B C 0.8795(9) -0.500(3) 0.895(2) 0.087(8) Uani 0.326(5) 2 d G TU P A 2
H18B H 0.909244 -0.500000 0.866880 0.105 Uiso 0.326(5) 2 calc R U P A 2
C17B C 0.8836(9) -0.500(3) 0.989(2) 0.080(7) Uani 0.326(5) 2 d G TU P A 2
H17B H 0.916247 -0.500000 1.024287 0.096 Uiso 0.326(5) 2 calc R U P A 2
C16B C 0.8396(13) -0.500(3) 1.0301(17) 0.082(6) Uani 0.326(5) 2 d DG TU P A 2
C15B C 0.7914(10) -0.500(2) 0.977(2) 0.068(6) Uani 0.326(5) 2 d G TU P A 2
C4B C 0.7311(18) 0.500000 0.471(3) 0.059(7) Uani 0.326(5) 2 d S TU P A 2
H4B H 0.706652 0.500000 0.418594 0.071 Uiso 0.326(5) 2 calc R U P A 2
C5A C 0.7910(3) 0.500000 0.4710(8) 0.049(3) Uani 0.674(5) 2 d GS TU P A 1
C6A C 0.8394(4) 0.500(2) 0.5228(7) 0.055(3) Uani 0.674(5) 2 d G TU P A 1
C7A C 0.8832(3) 0.500(3) 0.4806(8) 0.062(4) Uani 0.674(5) 2 d G TU P A 1
H7A H 0.915926 0.500000 0.515567 0.074 Uiso 0.674(5) 2 calc R U P A 1
C8A C 0.8784(3) 0.500(3) 0.3866(9) 0.076(5) Uani 0.674(5) 2 d G TU P A 1
H8A H 0.907994 0.500000 0.358055 0.091 Uiso 0.674(5) 2 calc R U P A 1
C9A C 0.8300(4) 0.500(3) 0.3348(7) 0.087(5) Uani 0.674(5) 2 d G TU P A 1
H9A H 0.826759 0.500000 0.271281 0.104 Uiso 0.674(5) 2 calc R U P A 1
C10A C 0.7862(3) 0.500(2) 0.3770(8) 0.073(5) Uani 0.674(5) 2 d G TU P A 1
H10A H 0.753455 0.500000 0.342018 0.088 Uiso 0.674(5) 2 calc R U P A 1
C14B C 0.7430(19) -0.500000 1.012(4) 0.068(8) Uani 0.326(5) 2 d S TU P A 2
H14B H 0.744016 -0.500000 1.074985 0.081 Uiso 0.326(5) 2 calc R U P A 2
C12A C 0.6221(7) -0.500000 1.0111(11) 0.041(3) Uani 0.674(5) 2 d S TU P A 1
H12A H 0.621169 -0.500000 0.947860 0.049 Uiso 0.674(5) 2 calc R U P A 1
C13A C 0.6506(7) -0.500000 1.1517(14) 0.069(5) Uani 0.674(5) 2 d S TU P A 1
H13A H 0.673156 -0.500000 1.206656 0.083 Uiso 0.674(5) 2 calc R U P A 1
C14A C 0.7299(8) -0.500000 0.9811(12) 0.046(4) Uani 0.674(5) 2 d S TU P A 1
H14A H 0.704566 -0.500000 0.929724 0.055 Uiso 0.674(5) 2 calc R U P A 1
C5B C 0.7874(6) 0.500000 0.471(2) 0.056(6) Uani 0.326(5) 2 d GS TU P A 2
C6B C 0.8225(9) 0.500(2) 0.5504(16) 0.065(6) Uani 0.326(5) 2 d G TU P A 2
H6B H 0.810766 0.500000 0.606926 0.078 Uiso 0.326(5) 2 calc R U P A 2
C7B C 0.8750(8) 0.500(3) 0.5462(16) 0.068(6) Uani 0.326(5) 2 d G TU P A 2
H7B H 0.898688 0.500000 0.599825 0.081 Uiso 0.326(5) 2 calc R U P A 2
C8B C 0.8923(6) 0.500(3) 0.4626(19) 0.062(7) Uani 0.326(5) 2 d G TU P A 2
H8B H 0.927816 0.500000 0.459768 0.075 Uiso 0.326(5) 2 calc R U P A 2
C9B C 0.8573(9) 0.500(3) 0.3833(16) 0.080(7) Uani 0.326(5) 2 d G TU P A 2
H9B H 0.869023 0.500000 0.326812 0.096 Uiso 0.326(5) 2 calc R U P A 2
C10B C 0.8048(8) 0.500(2) 0.3875(16) 0.076(6) Uani 0.326(5) 2 d G TU 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
Pt1 C1 2.006(6) 6 ?
Pt1 C1 2.006(6) . ?
Pt1 C11 1.978(6) 6 ?
Pt1 C11 1.978(6) . ?
Fe1 N1 2.027(5) 6_565 ?
Fe1 N1 2.027(5) . ?
Fe1 N1 2.027(5) 2_656 ?
Fe1 N1 2.027(5) 5_666 ?
Fe1 N2 2.076(8) 5_666 ?
Fe1 N2 2.076(8) . ?
Fe2 N7 2.110(5) 6_545 ?
Fe2 N7 2.110(5) . ?
Fe2 N7 2.110(5) 5_647 ?
Fe2 N7 2.110(5) 2_657 ?
Fe2 N8 2.172(8) . ?
Fe2 N8 2.172(8) 5_647 ?
O1A O1A 1.21(5) 6_565 ?
O1A O2A 1.48(3) 6_565 ?
O1A N6A 1.13(2) . ?
O3B O3B 1.39(11) 6_545 ?
O3B O4B 1.41(6) 6_545 ?
O3B N12B 1.12(5) . ?
O1B O2B 1.76(8) 6_565 ?
O1B N6B 1.56(6) . ?
O3A O3A 1.46(6) 6_545 ?
O3A O4A 1.52(3) 6_545 ?
O3A N12A 1.15(2) . ?
O2A N6A 1.40(3) . ?
O4A N12A 1.46(3) . ?
O4B N12B 1.30(6) . ?
O2B O2B 1.65(12) 6_565 ?
O2B N6B 1.22(5) . ?
N1 C1 1.136(9) . ?
N10A N11A 1.381(18) . ?
N10A C12A 1.35(2) . ?
N10A C13A 1.36(2) . ?
N7 C11 1.144(9) . ?
N2 N3A 1.281(18) . ?
N2 N3B 1.63(4) . ?
N2 C2A 1.327(17) . ?
N2 C2B 1.30(4) . ?
N5B N4B 1.38(4) . ?
N5B C4B 1.38(6) . ?
N12A C20A 1.43(2) . ?
N9A N8 1.49(2) . ?
N9A C13A 1.29(3) . ?
N3A C3A 1.29(2) . ?
N11A C14A 1.26(2) . ?
N3B C3B 1.35(5) . ?
N6B C10B 1.41(4) . ?
N6A C6A 1.377(19) . ?
N8 N9B 1.20(5) . ?
N8 C12B 1.45(4) . ?
N8 C12A 1.26(2) . ?
N4A N5A 1.395(18) . ?
N4A C2A 1.38(2) . ?
N4A C3A 1.34(2) . ?
N9B C13B 1.33(7) . ?
N4B C2B 1.31(5) . ?
N4B C3B 1.34(5) . ?
N10B N11B 1.38(5) . ?
N10B C13B 1.37(6) . ?
N10B C12B 1.25(5) . ?
N11B C14B 1.27(6) . ?
N12B C16B 1.29(2) . ?
N5A C4A 1.21(2) . ?
C18A H18A 0.9400 . ?
C18A C19A 1.3900 . ?
C18A C17A 1.3900 . ?
C19A H19A 0.9400 . ?
C19A C20A 1.3900 . ?
C20A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A C14A 1.51(2) . ?
C16A H16A 0.9400 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9400 . ?
C13B H13B 0.9400 . ?
C2A H2A 0.9400 . ?
C2B H2B 0.9400 . ?
C3A H3A 0.9400 . ?
C3B H3B 0.9400 . ?
C12B H12B 0.9400 . ?
C4A H4A 0.9400 . ?
C4A C5A 1.482(19) . ?
C20B H20B 0.9400 . ?
C20B C19B 1.3900 . ?
C20B C15B 1.3900 . ?
C19B H19B 0.9400 . ?
C19B C18B 1.3900 . ?
C18B H18B 0.9400 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9400 . ?
C17B C16B 1.3900 . ?
C16B C15B 1.3900 . ?
C15B C14B 1.44(5) . ?
C4B H4B 0.9400 . ?
C4B C5B 1.48(5) . ?
C5A C6A 1.3900 . ?
C5A C10A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9400 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9400 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9400 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9400 . ?
C14B H14B 0.9400 . ?
C12A H12A 0.9400 . ?
C13A H13A 0.9400 . ?
C14A H14A 0.9400 . ?
C5B C6B 1.3900 . ?
C5B C10B 1.3900 . ?
C6B H6B 0.9400 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9400 . ?
C7B C8B 1.3900 . ?
C8B H8B 0.9400 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9400 . ?
C9B C10B 1.3900 . ?

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 Pt1 C1 89.0(3) 6 . ?
C11 Pt1 C1 91.2(3) . 6 ?
C11 Pt1 C1 179.4(2) . . ?
C11 Pt1 C1 179.4(2) 6 6 ?
C11 Pt1 C1 91.2(3) 6 . ?
C11 Pt1 C11 88.6(3) 6 . ?
N1 Fe1 N1 89.5(3) . 6_565 ?
N1 Fe1 N1 180.0(3) . 5_666 ?
N1 Fe1 N1 89.5(3) 2_656 5_666 ?
N1 Fe1 N1 180.0 6_565 2_656 ?
N1 Fe1 N1 90.5(3) 6_565 5_666 ?
N1 Fe1 N1 90.5(3) . 2_656 ?
N1 Fe1 N2 89.9(2) 6_565 . ?
N1 Fe1 N2 89.9(2) 5_666 5_666 ?
N1 Fe1 N2 90.1(2) . 5_666 ?
N1 Fe1 N2 90.1(2) 5_666 . ?
N1 Fe1 N2 89.9(2) . . ?
N1 Fe1 N2 89.9(2) 2_656 5_666 ?
N1 Fe1 N2 90.1(2) 2_656 . ?
N1 Fe1 N2 90.1(2) 6_565 5_666 ?
N2 Fe1 N2 180.0 5_666 . ?
N7 Fe2 N7 89.0(3) 2_657 5_647 ?
N7 Fe2 N7 89.0(3) . 6_545 ?
N7 Fe2 N7 180.0(2) . 5_647 ?
N7 Fe2 N7 91.0(3) . 2_657 ?
N7 Fe2 N7 180.0 6_545 2_657 ?
N7 Fe2 N7 91.0(3) 6_545 5_647 ?
N7 Fe2 N8 88.2(2) . 5_647 ?
N7 Fe2 N8 88.2(2) 2_657 . ?
N7 Fe2 N8 91.8(2) . . ?
N7 Fe2 N8 91.8(2) 6_545 . ?
N7 Fe2 N8 91.8(2) 2_657 5_647 ?
N7 Fe2 N8 88.2(2) 5_647 . ?
N7 Fe2 N8 88.2(2) 6_545 5_647 ?
N7 Fe2 N8 91.8(2) 5_647 5_647 ?
N8 Fe2 N8 180.0 5_647 . ?
O1A O1A O2A 110.2(14) 6_565 6_565 ?
N6A O1A O1A 57.5(14) . 6_565 ?
N6A O1A O2A 63.2(14) . 6_565 ?
O3A O3A O4A 105.4(17) 6_545 6_545 ?
N12A O3A O3A 50.7(14) . 6_545 ?
N12A O3A O4A 64.5(16) . 6_545 ?
N6A O2A O1A 45.8(13) . 6_565 ?
N12A O4A O3A 45.5(13) . 6_545 ?
C1 N1 Fe1 174.2(6) . . ?
C12A N10A N11A 134.6(17) . . ?
C12A N10A C13A 103.0(14) . . ?
C13A N10A N11A 122.4(14) . . ?
C11 N7 Fe2 169.7(6) . . ?
N3A N2 Fe1 127.8(8) . . ?
N3A N2 C2A 111.9(12) . . ?
N3B N2 Fe1 113.4(13) . . ?
C2A N2 Fe1 120.3(9) . . ?
C2B N2 Fe1 149.3(19) . . ?
C2B N2 N3B 97(2) . . ?
N4B N5B C4B 115(3) . . ?
O3A N12A O3A 79(3) 6_545 . ?
O3A N12A O4A 70.1(16) . 6_545 ?
O3A N12A O4A 70.1(16) 6_545 . ?
O3A N12A O4A 130(2) . . ?
O3A N12A O4A 130(2) 6_545 6_545 ?
O3A N12A C20A 120.9(18) . . ?
O3A N12A C20A 120.9(18) 6_545 . ?
O4A N12A O4A 102(3) 6_545 . ?
C20A N12A O4A 108.5(15) . 6_545 ?
C20A N12A O4A 108.5(15) . . ?
C13A N9A N8 104.2(14) . . ?
N2 N3A C3A 107.2(15) . . ?
C14A N11A N10A 118.5(15) . . ?
C3B N3B N2 102(3) . . ?
O1B N6B O1B 87(6) 6_565 . ?
O2B N6B O1B 136(4) . . ?
O2B N6B O1B 78(4) 6_565 . ?
O2B N6B O2B 85(6) 6_565 . ?
O2B N6B C10B 116(4) 6_565 . ?
O2B N6B C10B 116(4) . . ?
C10B N6B O1B 108(3) . . ?
O1A N6A O1A 65(3) . 6_565 ?
O1A N6A O2A 71.0(16) . 6_565 ?
O1A N6A O2A 122(2) 6_565 6_565 ?
O1A N6A O2A 122(2) . . ?
O1A N6A O2A 71.0(16) 6_565 . ?
O1A N6A C6A 126.1(18) 6_565 . ?
O1A N6A C6A 126.1(18) . . ?
O2A N6A O2A 106(2) 6_565 . ?
C6A N6A O2A 109.9(14) . 6_565 ?
C6A N6A O2A 109.9(14) . . ?
N9A N8 Fe2 120.2(8) . . ?
N9B N8 Fe2 135(2) . . ?
N9B N8 C12B 111(3) . . ?
C12B N8 Fe2 113.6(18) . . ?
C12A N8 Fe2 135.4(10) . . ?
C12A N8 N9A 104.5(12) . . ?
C2A N4A N5A 121.8(14) . . ?
C3A N4A N5A 133.1(16) . . ?
C3A N4A C2A 105.1(13) . . ?
N8 N9B C13B 105(4) . . ?
C2B N4B N5B 136(4) . . ?
C2B N4B C3B 104(4) . . ?
C3B N4B N5B 120(4) . . ?
C13B N10B N11B 134(4) . . ?
C12B N10B N11B 121(4) . . ?
C12B N10B C13B 105(4) . . ?
C14B N11B N10B 113(4) . . ?
O3B N12B O3B 77(6) 6_545 . ?
O3B N12B O4B 132(4) . . ?
O3B N12B O4B 71(3) 6_545 . ?
O3B N12B C16B 122(4) . . ?
O3B N12B C16B 122(4) 6_545 . ?
C16B N12B O4B 105(3) . . ?
C4A N5A N4A 116.4(15) . . ?
N1 C1 Pt1 177.9(6) . . ?
C19A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A N12A 120.7(11) . . ?
C15A C20A N12A 119.3(11) . . ?
C15A C20A C19A 120.0 . . ?
C20A C15A C16A 120.0 . . ?
C20A C15A C14A 121.8(10) . . ?
C16A C15A C14A 118.2(10) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
N9B C13B N10B 112(4) . . ?
N9B C13B H13B 124.1 . . ?
N10B C13B H13B 124.1 . . ?
N2 C2A N4A 105.0(14) . . ?
N2 C2A H2A 127.5 . . ?
N4A C2A H2A 127.5 . . ?
N7 C11 Pt1 176.2(6) . . ?
N2 C2B N4B 122(4) . . ?
N2 C2B H2B 119.1 . . ?
N4B C2B H2B 119.1 . . ?
N3A C3A N4A 110.8(16) . . ?
N3A C3A H3A 124.6 . . ?
N4A C3A H3A 124.6 . . ?
N3B C3B H3B 122.9 . . ?
N4B C3B N3B 114(4) . . ?
N4B C3B H3B 122.9 . . ?
N8 C12B H12B 127.0 . . ?
N10B C12B N8 106(4) . . ?
N10B C12B H12B 127.0 . . ?
N5A C4A H4A 119.0 . . ?
N5A C4A C5A 121.9(17) . . ?
C5A C4A H4A 119.0 . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
N12B C16B C17B 116(3) . . ?
N12B C16B C15B 124(3) . . ?
C17B C16B C15B 120.0 . . ?
C20B C15B C14B 115(3) . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B C14B 125(3) . . ?
N5B C4B H4B 124.1 . . ?
N5B C4B C5B 112(4) . . ?
C5B C4B H4B 124.1 . . ?
C6A C5A C4A 122.6(11) . . ?
C6A C5A C10A 120.0 . . ?
C10A C5A C4A 117.4(11) . . ?
N6A C6A C5A 124.0(11) . . ?
N6A C6A C7A 116.0(11) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C5A C10A H10A 120.0 . . ?
C9A C10A C5A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
N11B C14B C15B 125(5) . . ?
N11B C14B H14B 117.5 . . ?
C15B C14B H14B 117.5 . . ?
N10A C12A H12A 122.6 . . ?
N8 C12A N10A 114.9(15) . . ?
N8 C12A H12A 122.6 . . ?
N10A C13A H13A 123.3 . . ?
N9A C13A N10A 113.5(17) . . ?
N9A C13A H13A 123.3 . . ?
N11A C14A C15A 117.4(15) . . ?
N11A C14A H14A 121.3 . . ?
C15A C14A H14A 121.3 . . ?
C6B C5B C4B 123(3) . . ?
C6B C5B C10B 120.0 . . ?
C10B C5B C4B 117(3) . . ?
C5B C6B H6B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C5B C10B N6B 117(3) . . ?
C9B C10B N6B 123(3) . . ?
C9B C10B C5B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N3A C3A 180.000(3) . . . . ?
Fe1 N2 N3B C3B 180.000(6) . . . . ?
Fe1 N2 C2A N4A 180.000(2) . . . . ?
Fe1 N2 C2B N4B 180.000(8) . . . . ?
Fe2 N8 N9B C13B 180.000(15) . . . . ?
Fe2 N8 C12B N10B 180.000(9) . . . . ?
Fe2 N8 C12A N10A 180.000(5) . . . . ?
O1A O1A N6A O2A -141.2(16) 6_565 . . 6_565 ?
O1A O1A N6A O2A -44.2(16) 6_565 . . . ?
O1A O1A N6A C6A 118(2) 6_565 . . . ?
O1A O2A N6A O1A 42(2) 6_565 . . . ?
O1A O2A N6A O2A 119(2) 6_565 . . 6_565 ?
O1A O2A N6A C6A -122.5(19) 6_565 . . . ?
O1A N6A C6A C5A 138(2) . . . . ?
O1A N6A C6A C5A -138(2) 6_565 . . . ?
O1A N6A C6A C7A 42(2) 6_565 . . . ?
O1A N6A C6A C7A -42(2) . . . . ?
O3B O3B N12B O4B 145(4) 6_545 . . 6_545 ?
O3B O3B N12B O4B 48(5) 6_545 . . . ?
O3B O3B N12B C16B -120(6) 6_545 . . . ?
O3B O4B N12B O3B -50(7) 6_545 . . . ?
O3B O4B N12B O4B -130(5) 6_545 . . 6_545 ?
O3B O4B N12B C16B 120(4) 6_545 . . . ?
O3B N12B C16B C17B -47(5) 6_545 . . . ?
O3B N12B C16B C17B 47(5) . . . . ?
O3B N12B C16B C15B 133(5) 6_545 . . . ?
O3B N12B C16B C15B -133(5) . . . . ?
O1B O2B N6B O1B 72(7) 6_565 . . . ?
O1B O2B N6B O2B 139(4) 6_565 . . 6_565 ?
O1B O2B N6B C10B -105(4) 6_565 . . . ?
O1B N6B C10B C5B 134(3) . . . . ?
O1B N6B C10B C5B -134(3) 6_565 . . . ?
O1B N6B C10B C9B -46(3) . . . . ?
O1B N6B C10B C9B 46(3) 6_565 . . . ?
O3A O3A N12A O4A -140.5(18) 6_545 . . 6_545 ?
O3A O3A N12A O4A -51(2) 6_545 . . . ?
O3A O3A N12A C20A 119(2) 6_545 . . . ?
O3A O4A N12A O3A 55(3) 6_545 . . . ?
O3A O4A N12A O4A 129(2) 6_545 . . 6_545 ?
O3A O4A N12A C20A -117.0(19) 6_545 . . . ?
O3A N12A C20A C19A 132(2) . . . . ?
O3A N12A C20A C19A -132(2) 6_545 . . . ?
O3A N12A C20A C15A -48(2) . . . . ?
O3A N12A C20A C15A 48(2) 6_545 . . . ?
O2A O1A N6A O1A 141.2(15) 6_565 . . 6_565 ?
O2A O1A N6A O2A 97(3) 6_565 . . . ?
O2A O1A N6A C6A -101.2(18) 6_565 . . . ?
O2A N6A C6A C5A -57.9(19) . . . . ?
O2A N6A C6A C5A 57.9(19) 6_565 . . . ?
O2A N6A C6A C7A 122.1(15) . . . . ?
O2A N6A C6A C7A -122.1(15) 6_565 . . . ?
O4A O3A N12A O3A 140.5(17) 6_545 . . 6_545 ?
O4A O3A N12A O4A 89(3) 6_545 . . . ?
O4A O3A N12A C20A -100.2(18) 6_545 . . . ?
O4A N12A C20A C19A -55.0(18) . . . . ?
O4A N12A C20A C19A 55.0(18) 6_545 . . . ?
O4A N12A C20A C15A 125.0(17) . . . . ?
O4A N12A C20A C15A -125.0(17) 6_545 . . . ?
O4B O3B N12B O3B -145(4) 6_545 . . 6_545 ?
O4B O3B N12B O4B -97(8) 6_545 . . . ?
O4B O3B N12B C16B 96(4) 6_545 . . . ?
O4B N12B C16B C17B -124(4) . . . . ?
O4B N12B C16B C17B 124(4) 6_545 . . . ?
O4B N12B C16B C15B -56(4) 6_545 . . . ?
O4B N12B C16B C15B 56(4) . . . . ?
O2B O1B N6B O1B 138(4) 6_565 . . 6_565 ?
O2B O1B N6B O2B 70(7) 6_565 . . . ?
O2B O1B N6B C10B -114(4) 6_565 . . . ?
O2B O2B N6B O1B -67(5) 6_565 . . . ?
O2B O2B N6B O1B -139(4) 6_565 . . 6_565 ?
O2B O2B N6B C10B 117(5) 6_565 . . . ?
O2B N6B C10B C5B -49(4) . . . . ?
O2B N6B C10B C5B 49(4) 6_565 . . . ?
O2B N6B C10B C9B 131(4) . . . . ?
O2B N6B C10B C9B -131(4) 6_565 . . . ?
N10A N11A C14A C15A 180.0(9) . . . . ?
N2 N3A C3A N4A 0.000(3) . . . . ?
N2 N3B C3B N4B 0.000(7) . . . . ?
N5B N4B C2B N2 180.000(7) . . . . ?
N5B N4B C3B N3B 180.000(8) . . . . ?
N5B C4B C5B C6B 0.0(7) . . . . ?
N5B C4B C5B C10B 180.0(7) . . . . ?
N12A C20A C15A C16A 180.0(17) . . . . ?
N12A C20A C15A C14A 0.0(15) . . . . ?
N9A N8 C12A N10A 0.000(5) . . . . ?
N3A N2 C2A N4A 0.000(2) . . . . ?
N11A N10A C12A N8 180.000(6) . . . . ?
N11A N10A C13A N9A 180.000(7) . . . . ?
N3B N2 C2B N4B 0.000(6) . . . . ?
N6A C6A C7A C8A 180.0(13) . . . . ?
N8 N9A C13A N10A 0.000(6) . . . . ?
N8 N9B C13B N10B 0.000(17) . . . . ?
N4A N5A C4A C5A 180.000(2) . . . . ?
N9B N8 C12B N10B 0.000(12) . . . . ?
N4B N5B C4B C5B 180.000(5) . . . . ?
N10B N11B C14B C15B 180.0(8) . . . . ?
N11B N10B C13B N9B 180.000(16) . . . . ?
N11B N10B C12B N8 180.000(9) . . . . ?
N12B C16B C15B C20B 180.0(19) . . . . ?
N12B C16B C15B C14B 0.0(11) . . . . ?
N5A N4A C2A N2 180.000(2) . . . . ?
N5A N4A C3A N3A 180.000(3) . . . . ?
N5A C4A C5A C6A 180.0(7) . . . . ?
N5A C4A C5A C10A 0.0(7) . . . . ?
C18A C19A C20A N12A 180.0(17) . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C19A C18A C17A C16A 0.0 . . . . ?
C19A C20A C15A C16A 0.0 . . . . ?
C19A C20A C15A C14A 180.0(14) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C20A C15A C14A N11A 180.0(8) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C15A C14A N11A 0.0(13) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C13B N10B N11B C14B 0.000(19) . . . . ?
C13B N10B C12B N8 0.000(10) . . . . ?
C2A N2 N3A C3A 0.000(3) . . . . ?
C2A N4A N5A C4A 180.000(3) . . . . ?
C2A N4A C3A N3A 0.000(3) . . . . ?
C2B N2 N3B C3B 0.000(6) . . . . ?
C2B N4B C3B N3B 0.000(8) . . . . ?
C3A N4A N5A C4A 0.000(4) . . . . ?
C3A N4A C2A N2 0.000(2) . . . . ?
C3B N4B C2B N2 0.000(6) . . . . ?
C12B N8 N9B C13B 0.000(17) . . . . ?
C12B N10B N11B C14B 180.000(17) . . . . ?
C12B N10B C13B N9B 0.000(17) . . . . ?
C4A C5A C6A N6A 0.0(15) . . . . ?
C4A C5A C6A C7A 180.0(4) . . . . ?
C4A C5A C10A C9A 180.0(4) . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C20B C15B C14B N11B 0.0(15) . . . . ?
C19B C20B C15B C16B 0.0 . . . . ?
C19B C20B C15B C14B 180.0(13) . . . . ?
C19B C18B C17B C16B 0.0 . . . . ?
C18B C17B C16B N12B 180.0(17) . . . . ?
C18B C17B C16B C15B 0.0 . . . . ?
C17B C16B C15B C20B 0.0 . . . . ?
C17B C16B C15B C14B 180.0(15) . . . . ?
C16B C15B C14B N11B 180.0(5) . . . . ?
C15B C20B C19B C18B 0.0 . . . . ?
C4B N5B N4B C2B 0.000(9) . . . . ?
C4B N5B N4B C3B 180.000(8) . . . . ?
C4B C5B C6B C7B 180.0(4) . . . . ?
C4B C5B C10B N6B 0.0(13) . . . . ?
C4B C5B C10B C9B 180.0(4) . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C5A C10A C9A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C5A 0.0 . . . . ?
C10A C5A C6A N6A 180.0(14) . . . . ?
C10A C5A C6A C7A 0.0 . . . . ?
C12A N10A N11A C14A 0.000(8) . . . . ?
C12A N10A C13A N9A 0.000(7) . . . . ?
C13A N10A N11A C14A 180.000(7) . . . . ?
C13A N10A C12A N8 0.000(5) . . . . ?
C13A N9A N8 Fe2 180.000(5) . . . . ?
C13A N9A N8 C12A 0.000(6) . . . . ?
C14A C15A C16A C17A 180.0(13) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C5B C10B N6B 180.0(12) . . . . ?
C6B C5B C10B C9B 0.0 . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B N6B 180.0(13) . . . . ?
C8B C9B C10B C5B 0.0 . . . . ?
C10B C5B C6B C7B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT971_250k-dry-c2m        
;
PROBLEM: Check Calcd Resid. Dens.  2.60Ang From N7              4.41 eA-3  
RESPONSE: Due to the disorder of the crystal and poor quality data.
;
_vrf_PLAT088_250k-dry-c2m        
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.40 Note  
RESPONSE: The reflections to parameters ratio is low due to the
number of refine parameters necessary to describe the disorder and the
weakly diffracting nature of the crystal at high angle.
;
_vrf_PLAT094_250k-dry-c2m        
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.41 Report
RESPONSE: Some large peaks around metal ion. Analytical absorption
correction did not improve them.
;
_vrf_PLAT910_250k-dry-c2m        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: The missing FCF reflections below theta(min) were
 caused by the high beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180k-dry-c2
_database_code_depnum_ccdc_archive 'CCDC 2257413'
loop_
_audit_author_name
_audit_author_address
'Ke Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-03-16 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Fe N14 O4 Pt'
_chemical_formula_sum            'C22 H14 Fe N14 O4 Pt'
_chemical_formula_weight         789.41
_chemical_melting_point          ?
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.0552(11)
_cell_length_b                   7.0129(2)
_cell_length_c                   14.6062(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.248(4)
_cell_angle_gamma                90
_cell_volume                     2634.19(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    180
_cell_measurement_theta_max      29.8170
_cell_measurement_theta_min      3.7630
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    5.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9199
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.874
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  31.00   0.25    8.66    --    0.10 -82.00-180.00  376
  2  ω      3.00  30.00   0.25    8.66    --    0.10  38.00  60.00  108
  3  ω    -49.00 -22.00   0.25    8.66    --    0.10 -82.00 -60.00  108
  4  ω      7.00  80.00   0.25    8.66    --    0.10  38.00-150.00  292
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1973
_reflns_number_total             2520
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.702
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     1593
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      0.822
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+19.2124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 N2, N5B, N3A, N3B, N6B, N6A, N4A, N4B, N5A, C2A, C2B, C3A, C3B, C4A, C4B, C5A,
  C6A, C7A, C8A, C9A, C10A, C5B, C6B, C7B, C8B, C9B, C10B
 with sigma of 0.1
 N10A, N12A, N9A, N11A, N8, N9B, N10B, N11B, N12B, C18A, C13B, C18B, C16A,
 C12B, C20B, C16B, C20A, C14B, C12A, C13A, C14A, C19B, C17B, C15B, C19A, C15A,
 C17A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O3B)=Sof(O2B)=Sof(O4B)=Sof(O1B)=Sof(N5B)=Sof(N3B)=Sof(N6B)=Sof(N9B)=
 Sof(N4B)=Sof(N10B)=Sof(N11B)=Sof(N12B)=Sof(C13B)=Sof(H13B)=Sof(C2B)=Sof(H2B)=
 Sof(C3B)=Sof(H3B)=Sof(C12B)=Sof(H12B)=Sof(C20B)=Sof(H20B)=Sof(C19B)=Sof(H19B)=
 Sof(C18B)=Sof(H18B)=Sof(C17B)=Sof(H17B)=Sof(C16B)=Sof(C15B)=Sof(C4B)=Sof(H4B)=
 Sof(C14B)=Sof(H14B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=0.5*(1-FVAR(2))
 Sof(O1A)=Sof(O3A)=Sof(O2A)=Sof(O4A)=Sof(N10A)=Sof(N12A)=Sof(N9A)=Sof(N3A)=
 Sof(N11A)=Sof(N6A)=Sof(N4A)=Sof(N5A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C2A)=Sof(H2A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=0.5*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C18A(H18A), C19A(H19A), C16A(H16A), C17A(H17A), C13B(H13B), C2A(H2A),
 C2B(H2B), C3A(H3A), C3B(H3B), C12B(H12B), C4A(H4A), C20B(H20B), C19B(H19B),
 C18B(H18B), C17B(H17B), C4B(H4B), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A),
 C14B(H14B), C12A(H12A), C13A(H13A), C14A(H14A), C6B(H6B), C7B(H7B), C8B(H8B),
 C9B(H9B)
6.b Fitted hexagon refined as free rotating group:
 C18A(C19A,C20A,C15A,C16A,C17A), C20B(C19B,C18B,C17B,C16B,C15B), C5A(C6A,C7A,
 C8A,C9A,C10A), C5B(C6B,C7B,C8B,C9B,C10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.50157(2) 0.000000 0.75095(2) 0.01236(16) Uani 1 2 d S TU P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0107(3) Uani 1 4 d S TU P A .
Fe2 Fe 0.500000 -0.500000 1.000000 0.0112(3) Uani 1 4 d S TU P A .
O1A O 0.8780(6) 0.420(3) 0.6656(13) 0.071(5) Uani 0.363(3) 1 d . U P A 1
O3B O 0.8767(19) -0.400(9) 1.160(4) 0.077(11) Uani 0.137(3) 1 d . U P A 2
O2B O 0.781(2) 0.665(10) 0.252(4) 0.080(11) Uani 0.137(3) 1 d . U P A 2
O3A O 0.7310(7) -0.613(3) 0.7934(12) 0.075(5) Uani 0.363(3) 1 d . U P A 1
O2A O 0.8219(7) 0.652(3) 0.6540(14) 0.069(5) Uani 0.363(3) 1 d . U P A 1
O4A O 0.7756(8) -0.345(4) 0.7464(13) 0.075(5) Uani 0.363(3) 1 d . U P A 1
O4B O 0.8274(19) -0.658(10) 1.151(4) 0.075(10) Uani 0.137(3) 1 d . U P A 2
O1B O 0.736(2) 0.362(9) 0.298(3) 0.072(10) Uani 0.137(3) 1 d . U P A 2
N1 N 0.49791(19) 0.3079(7) 0.5940(3) 0.0178(10) Uani 1 1 d . U . . .
N10A N 0.6603(5) -0.500000 1.0657(13) 0.031(3) Uani 0.725(6) 2 d S TU P A 1
N7 N 0.50609(19) -0.3070(7) 0.9084(3) 0.0161(10) Uani 1 1 d . U . . .
N2 N 0.5760(3) 0.500000 0.5281(6) 0.0250(15) Uani 1 2 d S TU P . .
N5B N 0.7139(11) 0.500000 0.551(2) 0.038(5) Uani 0.275(6) 2 d S TU P A 2
N12A N 0.7657(5) -0.500000 0.8054(11) 0.062(4) Uani 0.725(6) 2 d S TU P A 1
N9A N 0.5942(5) -0.500000 1.1399(12) 0.037(3) Uani 0.725(6) 2 d S TU P A 1
N3A N 0.6055(6) 0.500000 0.6124(10) 0.036(3) Uani 0.725(6) 2 d S TU P A 1
N11A N 0.7124(4) -0.500000 1.0584(9) 0.036(3) Uani 0.725(6) 2 d S TU P A 1
N3B N 0.5948(17) 0.500000 0.636(3) 0.039(7) Uani 0.275(6) 2 d S TU P A 2
N6B N 0.7679(18) 0.500000 0.307(3) 0.073(8) Uani 0.275(6) 2 d S TU P A 2
N6A N 0.8466(6) 0.500000 0.6203(11) 0.060(3) Uani 0.725(6) 2 d S TU P A 1
N8 N 0.5761(3) -0.500000 1.0426(6) 0.0259(16) Uani 1 2 d S TU P . .
N4A N 0.6561(5) 0.500000 0.5088(11) 0.032(3) Uani 0.725(6) 2 d S TU P A 1
N9B N 0.6093(19) -0.500000 1.122(3) 0.040(6) Uani 0.275(6) 2 d S TU P A 2
N4B N 0.6625(14) 0.500000 0.555(4) 0.032(6) Uani 0.275(6) 2 d S TU P A 2
N10B N 0.6564(14) -0.500000 1.011(3) 0.035(5) Uani 0.275(6) 2 d S TU P A 2
N11B N 0.7019(16) -0.500000 0.967(3) 0.041(6) Uani 0.275(6) 2 d S TU P A 2
N12B N 0.8492(16) -0.500000 1.108(4) 0.064(7) Uani 0.275(6) 2 d S TU P A 2
N5A N 0.6997(6) 0.500000 0.4623(10) 0.049(4) Uani 0.725(6) 2 d S TU P A 1
C1 C 0.4984(2) 0.1975(9) 0.6534(4) 0.0167(11) Uani 1 1 d . U . . .
C18A C 0.8897(2) -0.500000 0.9696(7) 0.038(3) Uani 0.725(6) 2 d GS TU P A 1
H18A H 0.926028 -0.500000 0.967960 0.045 Uiso 0.725(6) 2 calc R U P A 1
C19A C 0.8545(3) -0.500(2) 0.8873(5) 0.049(4) Uani 0.725(6) 2 d G TU P A 1
H19A H 0.866721 -0.500000 0.829458 0.059 Uiso 0.725(6) 2 calc R U P A 1
C20A C 0.8014(3) -0.500(3) 0.8897(6) 0.043(3) Uani 0.725(6) 2 d G TU P A 1
C15A C 0.7835(2) -0.500(3) 0.9744(7) 0.031(3) Uani 0.725(6) 2 d G TU P A 1
C16A C 0.8187(3) -0.500(3) 1.0567(6) 0.047(4) Uani 0.725(6) 2 d G TU P A 1
H16A H 0.806501 -0.500000 1.114555 0.056 Uiso 0.725(6) 2 calc R U P A 1
C17A C 0.8718(3) -0.500(2) 1.0543(5) 0.045(4) Uani 0.725(6) 2 d G TU P A 1
H17A H 0.895918 -0.500000 1.110511 0.054 Uiso 0.725(6) 2 calc R U P A 1
C13B C 0.6552(19) -0.500000 1.102(5) 0.034(6) Uani 0.275(6) 2 d S TU P A 2
H13B H 0.685698 -0.500000 1.147808 0.040 Uiso 0.275(6) 2 calc R U P A 2
C2A C 0.6064(5) 0.500000 0.4646(12) 0.030(3) Uani 0.725(6) 2 d S TU P A 1
H2A H 0.595364 0.500000 0.399369 0.036 Uiso 0.725(6) 2 calc R U P A 1
C11 C 0.5048(2) -0.1959(9) 0.8486(4) 0.0152(11) Uani 1 1 d . U . . .
C2B C 0.6174(18) 0.500000 0.499(3) 0.028(6) Uani 0.275(6) 2 d S TU P A 2
H2B H 0.617196 0.500000 0.433645 0.034 Uiso 0.275(6) 2 calc R U P A 2
C3A C 0.6536(7) 0.500000 0.5987(17) 0.040(4) Uani 0.725(6) 2 d S TU P A 1
H3A H 0.682970 0.500000 0.646587 0.048 Uiso 0.725(6) 2 calc R U P A 1
C3B C 0.6479(16) 0.500000 0.642(4) 0.038(7) Uani 0.275(6) 2 d S TU P A 2
H3B H 0.671650 0.500000 0.698522 0.046 Uiso 0.275(6) 2 calc R U P A 2
C12B C 0.6074(19) -0.500000 0.968(3) 0.032(6) Uani 0.275(6) 2 d S TU P A 2
H12B H 0.595496 -0.500000 0.902619 0.038 Uiso 0.275(6) 2 calc R U P A 2
C4A C 0.7431(6) 0.500000 0.5100(14) 0.032(3) Uani 0.725(6) 2 d S TU P A 1
H4A H 0.745447 0.500000 0.575612 0.038 Uiso 0.725(6) 2 calc R U P A 1
C20B C 0.7858(9) -0.500000 0.874(3) 0.067(7) Uani 0.275(6) 2 d GS TU P A 2
H20B H 0.752256 -0.500000 0.837083 0.080 Uiso 0.275(6) 2 calc R U P A 2
C19B C 0.8300(13) -0.500(2) 0.832(2) 0.067(8) Uani 0.275(6) 2 d G TU P A 2
H19B H 0.826735 -0.500000 0.766402 0.080 Uiso 0.275(6) 2 calc R U P A 2
C18B C 0.8790(10) -0.500(3) 0.886(3) 0.066(8) Uani 0.275(6) 2 d G TU P A 2
H18B H 0.909244 -0.500000 0.857604 0.080 Uiso 0.275(6) 2 calc R U P A 2
C17B C 0.8838(10) -0.500(3) 0.982(3) 0.059(8) Uani 0.275(6) 2 d G TU P A 2
H17B H 0.917273 -0.500000 1.019486 0.070 Uiso 0.275(6) 2 calc R U P A 2
C16B C 0.8395(14) -0.500(3) 1.024(2) 0.059(6) Uani 0.275(6) 2 d G TU P A 2
C15B C 0.7905(11) -0.500(2) 0.970(3) 0.051(6) Uani 0.275(6) 2 d G TU P A 2
C4B C 0.727(2) 0.500000 0.470(4) 0.038(7) Uani 0.275(6) 2 d S TU P A 2
H4B H 0.701732 0.500000 0.415104 0.046 Uiso 0.275(6) 2 calc R U P A 2
C5A C 0.7910(3) 0.500000 0.4706(8) 0.036(3) Uani 0.725(6) 2 d GS TU P A 1
C6A C 0.8402(4) 0.500(2) 0.5242(6) 0.042(3) Uani 0.725(6) 2 d G TU P A 1
C7A C 0.8842(3) 0.500(3) 0.4815(8) 0.043(4) Uani 0.725(6) 2 d G TU P A 1
H7A H 0.917853 0.500000 0.518099 0.051 Uiso 0.725(6) 2 calc R U P A 1
C8A C 0.8790(3) 0.500(3) 0.3853(8) 0.051(4) Uani 0.725(6) 2 d G TU P A 1
H8A H 0.909121 0.500000 0.356130 0.061 Uiso 0.725(6) 2 calc R U P A 1
C9A C 0.8299(4) 0.500(3) 0.3317(6) 0.062(4) Uani 0.725(6) 2 d G TU P A 1
H9A H 0.826318 0.500000 0.265972 0.074 Uiso 0.725(6) 2 calc R U P A 1
C10A C 0.7859(3) 0.500(2) 0.3744(7) 0.052(4) Uani 0.725(6) 2 d G TU P A 1
H10A H 0.752246 0.500000 0.337784 0.062 Uiso 0.725(6) 2 calc R U P A 1
C14B C 0.742(2) -0.500000 1.012(4) 0.046(7) Uani 0.275(6) 2 d S TU P A 2
H14B H 0.744136 -0.500000 1.077256 0.055 Uiso 0.275(6) 2 calc R U P A 2
C12A C 0.6153(6) -0.500000 1.0020(11) 0.024(3) Uani 0.725(6) 2 d S TU P A 1
H12A H 0.613933 -0.500000 0.936569 0.029 Uiso 0.725(6) 2 calc R U P A 1
C13A C 0.6455(6) -0.500000 1.1500(13) 0.037(3) Uani 0.725(6) 2 d S TU P A 1
H13A H 0.668427 -0.500000 1.207571 0.044 Uiso 0.725(6) 2 calc R U P A 1
C14A C 0.7261(7) -0.500000 0.9783(13) 0.029(3) Uani 0.725(6) 2 d S TU P A 1
H14A H 0.701036 -0.500000 0.923263 0.035 Uiso 0.725(6) 2 calc R U P A 1
C5B C 0.7850(7) 0.500000 0.467(2) 0.039(6) Uani 0.275(6) 2 d GS TU P A 2
C6B C 0.8196(10) 0.500(2) 0.5506(18) 0.043(6) Uani 0.275(6) 2 d G TU P A 2
H6B H 0.806797 0.500000 0.607912 0.052 Uiso 0.275(6) 2 calc R U P A 2
C7B C 0.8729(9) 0.500(3) 0.5497(17) 0.044(6) Uani 0.275(6) 2 d G TU P A 2
H7B H 0.896476 0.500000 0.606504 0.053 Uiso 0.275(6) 2 calc R U P A 2
C8B C 0.8916(7) 0.500(3) 0.466(2) 0.033(7) Uani 0.275(6) 2 d G TU P A 2
H8B H 0.927977 0.500000 0.465236 0.040 Uiso 0.275(6) 2 calc R U P A 2
C9B C 0.8570(10) 0.500(3) 0.3827(17) 0.053(7) Uani 0.275(6) 2 d G TU P A 2
H9B H 0.869800 0.500000 0.325376 0.064 Uiso 0.275(6) 2 calc R U P A 2
C10B C 0.8037(9) 0.500(2) 0.3836(18) 0.054(6) Uani 0.275(6) 2 d G TU 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
Pt1 C1 1.980(7) . ?
Pt1 C1 1.980(7) 6 ?
Pt1 C11 1.973(6) 6 ?
Pt1 C11 1.973(6) . ?
Fe1 N1 1.930(5) 6_565 ?
Fe1 N1 1.930(5) 2_656 ?
Fe1 N1 1.930(5) . ?
Fe1 N1 1.930(5) 5_666 ?
Fe1 N2 1.957(7) 5_666 ?
Fe1 N2 1.957(7) . ?
Fe2 N7 1.928(5) 2_657 ?
Fe2 N7 1.928(5) 5_647 ?
Fe2 N7 1.928(5) 6_545 ?
Fe2 N7 1.928(5) . ?
Fe2 N8 1.980(7) 5_647 ?
Fe2 N8 1.980(7) . ?
O1A O1A 1.12(4) 6_565 ?
O1A O2A 1.53(3) 6_565 ?
O1A N6A 1.12(2) . ?
O3B O3B 1.41(13) 6_545 ?
O3B O4B 1.34(7) 6_545 ?
O3B N12B 1.19(6) . ?
O2B O1B 1.45(7) 6_565 ?
O2B N6B 1.47(7) . ?
O3A O3A 1.58(5) 6_545 ?
O3A O4A 1.47(3) 6_545 ?
O3A N12A 1.19(2) . ?
O2A N6A 1.38(2) . ?
O4A N12A 1.44(2) . ?
O4B N12B 1.44(7) . ?
O1B N6B 1.27(6) . ?
N1 C1 1.161(9) . ?
N10A N11A 1.378(18) . ?
N10A C12A 1.375(19) . ?
N10A C13A 1.35(2) . ?
N7 C11 1.166(9) . ?
N2 N3A 1.342(17) . ?
N2 N3B 1.57(5) . ?
N2 C2A 1.311(18) . ?
N2 C2B 1.22(5) . ?
N5B N4B 1.35(5) . ?
N5B C4B 1.29(6) . ?
N12A C20A 1.419(16) . ?
N9A N8 1.424(18) . ?
N9A C13A 1.32(2) . ?
N3A C3A 1.30(3) . ?
N11A C14A 1.28(2) . ?
N3B C3B 1.37(6) . ?
N6B C10B 1.34(5) . ?
N6A C6A 1.387(18) . ?
N8 N9B 1.34(6) . ?
N8 C12B 1.47(5) . ?
N8 C12A 1.261(19) . ?
N4A N5A 1.41(2) . ?
N4A C2A 1.352(18) . ?
N4A C3A 1.33(3) . ?
N9B C13B 1.28(7) . ?
N4B C2B 1.32(6) . ?
N4B C3B 1.38(6) . ?
N10B N11B 1.43(5) . ?
N10B C13B 1.33(7) . ?
N10B C12B 1.33(6) . ?
N11B C14B 1.13(6) . ?
N12B C16B 1.20(6) . ?
N5A C4A 1.23(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A C17A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A C14A 1.506(18) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C13B H13B 0.9500 . ?
C2A H2A 0.9500 . ?
C2B H2B 0.9500 . ?
C3A H3A 0.9500 . ?
C3B H3B 0.9500 . ?
C12B H12B 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.458(17) . ?
C20B H20B 0.9500 . ?
C20B C19B 1.3900 . ?
C20B C15B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C16B 1.3900 . ?
C16B C15B 1.3900 . ?
C15B C14B 1.49(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.52(6) . ?
C5A C6A 1.3900 . ?
C5A C10A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C14B H14B 0.9500 . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C10B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.3900 . ?
C8B H8B 0.9500 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?

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 Pt1 C1 88.8(3) . 6 ?
C11 Pt1 C1 179.74(19) 6 6 ?
C11 Pt1 C1 91.5(3) 6 . ?
C11 Pt1 C1 179.7(2) . . ?
C11 Pt1 C1 91.5(3) . 6 ?
C11 Pt1 C11 88.3(3) 6 . ?
N1 Fe1 N1 88.5(3) . 6_565 ?
N1 Fe1 N1 91.5(3) . 2_656 ?
N1 Fe1 N1 91.5(3) 6_565 5_666 ?
N1 Fe1 N1 180.0(3) . 5_666 ?
N1 Fe1 N1 88.5(3) 2_656 5_666 ?
N1 Fe1 N1 180.0 6_565 2_656 ?
N1 Fe1 N2 90.3(2) 6_565 5_666 ?
N1 Fe1 N2 90.3(2) 5_666 . ?
N1 Fe1 N2 90.3(2) 2_656 . ?
N1 Fe1 N2 89.7(2) 5_666 5_666 ?
N1 Fe1 N2 89.7(2) 2_656 5_666 ?
N1 Fe1 N2 90.3(2) . 5_666 ?
N1 Fe1 N2 89.7(2) 6_565 . ?
N1 Fe1 N2 89.7(2) . . ?
N2 Fe1 N2 180.0 5_666 . ?
N7 Fe2 N7 90.8(3) . 2_657 ?
N7 Fe2 N7 180.0 . 5_647 ?
N7 Fe2 N7 90.8(3) 6_545 5_647 ?
N7 Fe2 N7 180.0 6_545 2_657 ?
N7 Fe2 N7 89.2(3) . 6_545 ?
N7 Fe2 N7 89.2(3) 2_657 5_647 ?
N7 Fe2 N8 88.4(2) 2_657 . ?
N7 Fe2 N8 91.6(2) 6_545 . ?
N7 Fe2 N8 91.6(2) . . ?
N7 Fe2 N8 88.4(2) 6_545 5_647 ?
N7 Fe2 N8 91.6(2) 2_657 5_647 ?
N7 Fe2 N8 91.6(2) 5_647 5_647 ?
N7 Fe2 N8 88.4(2) 5_647 . ?
N7 Fe2 N8 88.4(2) . 5_647 ?
N8 Fe2 N8 180.0 . 5_647 ?
O1A O1A O2A 109.3(11) 6_565 6_565 ?
N6A O1A O1A 59.8(11) . 6_565 ?
N6A O1A O2A 60.4(12) . 6_565 ?
O1B O2B N6B 51(3) 6_565 . ?
O4A O3A O3A 101.7(14) 6_545 6_545 ?
N12A O3A O3A 48.5(12) . 6_545 ?
N12A O3A O4A 64.3(14) . 6_545 ?
N6A O2A O1A 44.8(11) . 6_565 ?
N12A O4A O3A 48.3(12) . 6_545 ?
O3B O4B N12B 51(3) 6_545 . ?
C1 N1 Fe1 176.7(5) . . ?
C12A N10A N11A 133.7(18) . . ?
C13A N10A N11A 120.0(13) . . ?
C13A N10A C12A 106.3(13) . . ?
C11 N7 Fe2 173.0(5) . . ?
N3A N2 Fe1 127.0(8) . . ?
N3B N2 Fe1 110.6(16) . . ?
C2A N2 Fe1 123.8(8) . . ?
C2A N2 N3A 109.2(10) . . ?
C2B N2 Fe1 148(2) . . ?
C2B N2 N3B 102(3) . . ?
C4B N5B N4B 117(4) . . ?
O3A N12A O3A 83(2) . 6_545 ?
O3A N12A O4A 67.4(13) 6_545 . ?
O3A N12A O4A 128.3(16) 6_545 6_545 ?
O3A N12A O4A 67.4(13) . 6_545 ?
O3A N12A O4A 128.3(16) . . ?
O3A N12A C20A 120.2(15) . . ?
O3A N12A C20A 120.2(15) 6_545 . ?
O4A N12A O4A 99(2) . 6_545 ?
C20A N12A O4A 111.3(13) . . ?
C20A N12A O4A 111.3(13) . 6_545 ?
C13A N9A N8 106.2(13) . . ?
C3A N3A N2 106.3(15) . . ?
C14A N11A N10A 119.6(14) . . ?
C3B N3B N2 102(3) . . ?
O2B N6B O2B 104(6) 6_565 . ?
O1B N6B O2B 139(5) . . ?
O1B N6B O2B 63(3) 6_565 . ?
O1B N6B C10B 116(4) . . ?
O1B N6B C10B 116(4) 6_565 . ?
C10B N6B O2B 105(3) . . ?
O1A N6A O1A 60(2) 6_565 . ?
O1A N6A O2A 121.2(18) 6_565 6_565 ?
O1A N6A O2A 121.2(18) . . ?
O1A N6A O2A 74.8(14) 6_565 . ?
O1A N6A O2A 74.8(14) . 6_565 ?
O1A N6A C6A 123.9(16) . . ?
O1A N6A C6A 123.9(17) 6_565 . ?
O2A N6A O2A 102(2) 6_565 . ?
O2A N6A C6A 112.0(12) 6_565 . ?
O2A N6A C6A 112.0(12) . . ?
N9A N8 Fe2 117.9(7) . . ?
N9B N8 Fe2 138.6(19) . . ?
N9B N8 C12B 107(3) . . ?
C12B N8 Fe2 114.5(19) . . ?
C12A N8 Fe2 134.3(9) . . ?
C12A N8 N9A 107.8(10) . . ?
C2A N4A N5A 123.6(14) . . ?
C3A N4A N5A 130.3(14) . . ?
C3A N4A C2A 106.1(13) . . ?
C13B N9B N8 107(5) . . ?
N5B N4B C3B 117(4) . . ?
C2B N4B N5B 140(5) . . ?
C2B N4B C3B 103(4) . . ?
C13B N10B N11B 127(4) . . ?
C12B N10B N11B 126(4) . . ?
C12B N10B C13B 108(4) . . ?
C14B N11B N10B 120(4) . . ?
O3B N12B O3B 73(7) 6_545 . ?
O3B N12B O4B 114(5) . . ?
O3B N12B O4B 60(4) 6_545 . ?
O3B N12B C16B 131(4) . . ?
O3B N12B C16B 131(4) 6_545 . ?
O4B N12B O4B 101(6) 6_545 . ?
C16B N12B O4B 114(4) . . ?
C4A N5A N4A 117.7(15) . . ?
N1 C1 Pt1 176.8(6) . . ?
C19A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A N12A 119.7(9) . . ?
C19A C20A C15A 120.0 . . ?
C15A C20A N12A 120.3(9) . . ?
C20A C15A C14A 120.7(9) . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C14A 119.3(9) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
N9B C13B N10B 114(5) . . ?
N9B C13B H13B 123.2 . . ?
N10B C13B H13B 123.2 . . ?
N2 C2A N4A 107.7(13) . . ?
N2 C2A H2A 126.2 . . ?
N4A C2A H2A 126.2 . . ?
N7 C11 Pt1 177.6(6) . . ?
N2 C2B N4B 122(4) . . ?
N2 C2B H2B 119.1 . . ?
N4B C2B H2B 119.1 . . ?
N3A C3A N4A 110.8(14) . . ?
N3A C3A H3A 124.6 . . ?
N4A C3A H3A 124.6 . . ?
N3B C3B N4B 111(4) . . ?
N3B C3B H3B 124.3 . . ?
N4B C3B H3B 124.3 . . ?
N8 C12B H12B 127.9 . . ?
N10B C12B N8 104(4) . . ?
N10B C12B H12B 127.9 . . ?
N5A C4A H4A 118.5 . . ?
N5A C4A C5A 123.0(18) . . ?
C5A C4A H4A 118.5 . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
N12B C16B C17B 113(4) . . ?
N12B C16B C15B 127(4) . . ?
C15B C16B C17B 120.0 . . ?
C20B C15B C14B 118(3) . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B C14B 122(3) . . ?
N5B C4B H4B 122.2 . . ?
N5B C4B C5B 116(5) . . ?
C5B C4B H4B 122.2 . . ?
C6A C5A C4A 123.3(10) . . ?
C6A C5A C10A 120.0 . . ?
C10A C5A C4A 116.7(10) . . ?
N6A C6A C5A 121.3(9) . . ?
N6A C6A C7A 118.7(9) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C5A C10A H10A 120.0 . . ?
C9A C10A C5A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
N11B C14B C15B 122(5) . . ?
N11B C14B H14B 118.9 . . ?
C15B C14B H14B 118.9 . . ?
N10A C12A H12A 124.8 . . ?
N8 C12A N10A 110.4(15) . . ?
N8 C12A H12A 124.8 . . ?
N10A C13A H13A 125.4 . . ?
N9A C13A N10A 109.3(14) . . ?
N9A C13A H13A 125.4 . . ?
N11A C14A C15A 117.4(14) . . ?
N11A C14A H14A 121.3 . . ?
C15A C14A H14A 121.3 . . ?
C6B C5B C4B 119(3) . . ?
C6B C5B C10B 120.0 . . ?
C10B C5B C4B 121(3) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
N6B C10B C5B 116(3) . . ?
N6B C10B C9B 124(3) . . ?
C9B C10B C5B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N3A C3A 180.000(3) . . . . ?
Fe1 N2 N3B C3B 180.000(6) . . . . ?
Fe1 N2 C2A N4A 180.000(2) . . . . ?
Fe1 N2 C2B N4B 180.000(9) . . . . ?
Fe2 N8 N9B C13B 180.000(17) . . . . ?
Fe2 N8 C12B N10B 180.000(9) . . . . ?
Fe2 N8 C12A N10A 180.000(4) . . . . ?
O1A O1A N6A O2A -140.4(14) 6_565 . . 6_565 ?
O1A O1A N6A O2A -45.9(13) 6_565 . . . ?
O1A O1A N6A C6A 113.0(18) 6_565 . . . ?
O1A O2A N6A O1A 40.3(19) 6_565 . . . ?
O1A O2A N6A O2A 119.5(18) 6_565 . . 6_565 ?
O1A O2A N6A C6A -120.9(17) 6_565 . . . ?
O1A N6A C6A C5A -142.7(17) 6_565 . . . ?
O1A N6A C6A C5A 142.7(17) . . . . ?
O1A N6A C6A C7A -37.3(17) . . . . ?
O1A N6A C6A C7A 37.3(17) 6_565 . . . ?
O3B O3B N12B O4B 133(4) 6_545 . . 6_545 ?
O3B O3B N12B O4B 44(3) 6_545 . . . ?
O3B O3B N12B C16B -130(7) 6_545 . . . ?
O3B O4B N12B O3B -50(6) 6_545 . . . ?
O3B O4B N12B O4B -112(5) 6_545 . . 6_545 ?
O3B O4B N12B C16B 125(5) 6_545 . . . ?
O3B N12B C16B C17B -52(6) 6_545 . . . ?
O3B N12B C16B C17B 52(6) . . . . ?
O3B N12B C16B C15B -128(5) . . . . ?
O3B N12B C16B C15B 128(6) 6_545 . . . ?
O2B O1B N6B O2B 80(8) 6_565 . . . ?
O2B O1B N6B O1B 140(5) 6_565 . . 6_565 ?
O2B O1B N6B C10B -95(4) 6_565 . . . ?
O2B N6B C10B C5B -125(3) 6_565 . . . ?
O2B N6B C10B C5B 125(3) . . . . ?
O2B N6B C10B C9B -55(3) . . . . ?
O2B N6B C10B C9B 55(3) 6_565 . . . ?
O3A O3A N12A O4A -136.7(15) 6_545 . . 6_545 ?
O3A O3A N12A O4A -53.8(16) 6_545 . . . ?
O3A O3A N12A C20A 121(2) 6_545 . . . ?
O3A O4A N12A O3A 60(2) 6_545 . . . ?
O3A O4A N12A O4A 128.1(16) 6_545 . . 6_545 ?
O3A O4A N12A C20A -115.0(16) 6_545 . . . ?
O3A N12A C20A C19A -129.9(17) 6_545 . . . ?
O3A N12A C20A C19A 129.9(17) . . . . ?
O3A N12A C20A C15A 50(2) 6_545 . . . ?
O3A N12A C20A C15A -50(2) . . . . ?
O2A O1A N6A O1A 140.4(14) 6_565 . . 6_565 ?
O2A O1A N6A O2A 95(2) 6_565 . . . ?
O2A O1A N6A C6A -106.6(15) 6_565 . . . ?
O2A N6A C6A C5A -56.7(17) . . . . ?
O2A N6A C6A C5A 56.7(17) 6_565 . . . ?
O2A N6A C6A C7A 123.3(13) . . . . ?
O2A N6A C6A C7A -123.3(13) 6_565 . . . ?
O4A O3A N12A O3A 136.7(15) 6_545 . . 6_545 ?
O4A O3A N12A O4A 83(3) 6_545 . . . ?
O4A O3A N12A C20A -102.3(16) 6_545 . . . ?
O4A N12A C20A C19A -54.4(17) . . . . ?
O4A N12A C20A C19A 54.4(17) 6_545 . . . ?
O4A N12A C20A C15A 125.6(16) . . . . ?
O4A N12A C20A C15A -125.6(16) 6_545 . . . ?
O4B O3B N12B O3B -133(4) 6_545 . . 6_545 ?
O4B O3B N12B O4B -88(6) 6_545 . . . ?
O4B O3B N12B C16B 98(6) 6_545 . . . ?
O4B N12B C16B C17B 122(4) 6_545 . . . ?
O4B N12B C16B C17B -122(4) . . . . ?
O4B N12B C16B C15B 58(4) . . . . ?
O4B N12B C16B C15B -58(4) 6_545 . . . ?
O1B O2B N6B O2B 138(5) 6_565 . . 6_565 ?
O1B O2B N6B O1B 73(8) 6_565 . . . ?
O1B O2B N6B C10B -112(4) 6_565 . . . ?
O1B N6B C10B C5B 58(5) 6_565 . . . ?
O1B N6B C10B C5B -58(5) . . . . ?
O1B N6B C10B C9B 122(4) . . . . ?
O1B N6B C10B C9B -122(4) 6_565 . . . ?
N10A N11A C14A C15A 180.0(9) . . . . ?
N2 N3A C3A N4A 0.000(3) . . . . ?
N2 N3B C3B N4B 0.000(8) . . . . ?
N5B N4B C2B N2 180.000(8) . . . . ?
N5B N4B C3B N3B 180.000(9) . . . . ?
N5B C4B C5B C6B 0.0(7) . . . . ?
N5B C4B C5B C10B 180.0(7) . . . . ?
N12A C20A C15A C16A 180.0(18) . . . . ?
N12A C20A C15A C14A 0.0(16) . . . . ?
N9A N8 C12A N10A 0.000(5) . . . . ?
N3A N2 C2A N4A 0.000(2) . . . . ?
N11A N10A C12A N8 180.000(5) . . . . ?
N11A N10A C13A N9A 180.000(5) . . . . ?
N3B N2 C2B N4B 0.000(8) . . . . ?
N6A C6A C7A C8A 180.0(13) . . . . ?
N8 N9A C13A N10A 0.000(5) . . . . ?
N8 N9B C13B N10B 0.000(19) . . . . ?
N4A N5A C4A C5A 180.000(2) . . . . ?
N9B N8 C12B N10B 0.000(11) . . . . ?
N4B N5B C4B C5B 180.000(4) . . . . ?
N10B N11B C14B C15B 180.0(7) . . . . ?
N11B N10B C13B N9B 180.000(18) . . . . ?
N11B N10B C12B N8 180.000(11) . . . . ?
N12B C16B C15B C20B 180(2) . . . . ?
N12B C16B C15B C14B 0.0(13) . . . . ?
N5A N4A C2A N2 180.000(2) . . . . ?
N5A N4A C3A N3A 180.000(3) . . . . ?
N5A C4A C5A C6A 180.0(7) . . . . ?
N5A C4A C5A C10A 0.0(6) . . . . ?
C18A C19A C20A N12A 180.0(18) . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C19A C18A C17A C16A 0.0 . . . . ?
C19A C20A C15A C16A 0.0 . . . . ?
C19A C20A C15A C14A 180.0(14) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C20A C15A C14A N11A 180.0(8) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C15A C14A N11A 0.0(13) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C13B N10B N11B C14B 0.00(2) . . . . ?
C13B N10B C12B N8 0.000(11) . . . . ?
C2A N2 N3A C3A 0.000(3) . . . . ?
C2A N4A N5A C4A 180.000(3) . . . . ?
C2A N4A C3A N3A 0.000(3) . . . . ?
C2B N2 N3B C3B 0.000(6) . . . . ?
C2B N4B C3B N3B 0.000(9) . . . . ?
C3A N4A N5A C4A 0.000(4) . . . . ?
C3A N4A C2A N2 0.000(2) . . . . ?
C3B N4B C2B N2 0.000(7) . . . . ?
C12B N8 N9B C13B 0.000(19) . . . . ?
C12B N10B N11B C14B 180.00(2) . . . . ?
C12B N10B C13B N9B 0.00(2) . . . . ?
C4A C5A C6A N6A 0.0(14) . . . . ?
C4A C5A C6A C7A 180.0(4) . . . . ?
C4A C5A C10A C9A 180.0(4) . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C20B C15B C14B N11B 0.0(15) . . . . ?
C19B C20B C15B C16B 0.0 . . . . ?
C19B C20B C15B C14B 180.0(14) . . . . ?
C19B C18B C17B C16B 0.0 . . . . ?
C18B C17B C16B N12B 180.0(18) . . . . ?
C18B C17B C16B C15B 0.0 . . . . ?
C17B C16B C15B C20B 0.0 . . . . ?
C17B C16B C15B C14B 180.0(15) . . . . ?
C16B C15B C14B N11B 180.0(5) . . . . ?
C15B C20B C19B C18B 0.0 . . . . ?
C4B N5B N4B C2B 0.000(12) . . . . ?
C4B N5B N4B C3B 180.000(8) . . . . ?
C4B C5B C6B C7B 180.0(4) . . . . ?
C4B C5B C10B N6B 0.0(13) . . . . ?
C4B C5B C10B C9B 180.0(4) . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C5A C10A C9A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C5A 0.0 . . . . ?
C10A C5A C6A N6A 180.0(13) . . . . ?
C10A C5A C6A C7A 0.0 . . . . ?
C12A N10A N11A C14A 0.000(8) . . . . ?
C12A N10A C13A N9A 0.000(5) . . . . ?
C13A N10A N11A C14A 180.000(6) . . . . ?
C13A N10A C12A N8 0.000(5) . . . . ?
C13A N9A N8 Fe2 180.000(4) . . . . ?
C13A N9A N8 C12A 0.000(5) . . . . ?
C14A C15A C16A C17A 180.0(14) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C5B C10B N6B 180.0(12) . . . . ?
C6B C5B C10B C9B 0.0 . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B N6B 180.0(13) . . . . ?
C8B C9B C10B C5B 0.0 . . . . ?
C10B C5B C6B C7B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT088_180k-dry-c2         
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.00 Note  
RESPONSE: The reflections to parameters ratio is low due to the
number of refine parameters necessary to describe the disorder and the
weakly diffracting nature of the crystal at high angle.
;
_vrf_PLAT910_180k-dry-c2         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: The missing FCF reflections below theta(min) were
 caused by the high beam stop.
;
_vrf_PLAT971_180k-dry-c2         
;
PROBLEM: Check Calcd Resid. Dens.  2.20Ang From C1              2.60 eA-3  
RESPONSE: Due to the disorder of the crystal and poor quality data.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rt@
# Added during the CSD deposition process: ??? 16 ?? 2024 08:28 ??
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2257415'
loop_
_audit_author_name
_audit_author_address
'Ke Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-03-16 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_rt@                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       9.07 Report
RESPONSE: Some large peaks around metal ion. Analytical absorption correction di
;
_vrf_PLAT971_rt@                 
;
PROBLEM: Check Calcd Resid. Dens.  2.63Ang From N1              5.69 eA-3
RESPONSE: Due to the disorder of the crystal and poor quality data.
;
_vrf_PLAT971_rt@_2               
;
PROBLEM: Check Calcd Resid. Dens.  2.63Ang From N7              5.68 eA-3
RESPONSE: Due to the disorder of the crystal and poor quality data.
;
_vrf_PLAT088_rt@                 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.51 Note
RESPONSE: The reflections to parameters ratio is low due to the number of refine
;
_vrf_PLAT910_rt@                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: The missing FCF reflections below theta(min) were  caused by the high
;
_vrf_PLAT971_rt@_3               
;
PROBLEM: Check Calcd Resid. Dens.  2.65Ang From C4              1.62 eA-3
RESPONSE: Due to the disorder of the crystal and poor quality data.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Fe N14 O4 Pt'
_chemical_formula_sum            'C22 H14 Fe N14 O4 Pt'
_chemical_formula_weight         789.41
_chemical_melting_point          ?
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.4601(9)
_cell_length_b                   7.2922(3)
_cell_length_c                   15.0392(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.267(4)
_cell_angle_gamma                90
_cell_volume                     2871.69(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8930
_cell_measurement_theta_min      3.9230
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.293
_exptl_absorpt_coefficient_mu    5.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11353
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         3.576
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1802
_reflns_number_total             2735
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         5.661
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     1576
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      0.778
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N12B-C16B
 1.3 with sigma of 0.02
3. Restrained planarity
 N2, N5B, N3A, N3B, N6B, N6A, N4A, N4B, N5A, C2A, C2B, C3A, C3B, C4A, C4B, C5A,
  C6A, C7A, C8A, C9A, C10A, C5B, C6B, C7B, C8B, C9B, C10B
 with sigma of 0.1
 N10A, N12A, N9A, N11A, N8, N9B, N10B, N11B, N12B, C18A, C13B, C18B, C16A,
 C12B, C20B, C16B, C20A, C14B, C12A, C13A, C14A, C19B, C17B, C15B, C19A, C15A,
 C17A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3B)=Sof(O1B)=Sof(O4B)=Sof(O2B)=Sof(N5B)=Sof(N3B)=Sof(N6B)=Sof(N9B)=
 Sof(N4B)=Sof(N10B)=Sof(N11B)=Sof(N12B)=Sof(C13B)=Sof(H13B)=Sof(C2B)=Sof(H2B)=
 Sof(C3B)=Sof(H3B)=Sof(C12B)=Sof(H12B)=Sof(C20B)=Sof(H20B)=Sof(C19B)=Sof(H19B)=
 Sof(C18B)=Sof(H18B)=Sof(C17B)=Sof(H17B)=Sof(C16B)=Sof(C15B)=Sof(C4B)=Sof(H4B)=
 Sof(C14B)=Sof(H14B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=0.5*(1-FVAR(2))
 Sof(O1A)=Sof(O3A)=Sof(O2A)=Sof(O4A)=Sof(N10A)=Sof(N12A)=Sof(N9A)=Sof(N3A)=
 Sof(N11A)=Sof(N6A)=Sof(N4A)=Sof(N5A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C2A)=Sof(H2A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=0.5*FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C18A(H18A), C19A(H19A), C16A(H16A), C17A(H17A), C13B(H13B), C2A(H2A),
 C2B(H2B), C3A(H3A), C3B(H3B), C12B(H12B), C4A(H4A), C20B(H20B), C19B(H19B),
 C18B(H18B), C17B(H17B), C4B(H4B), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A),
 C14B(H14B), C12A(H12A), C13A(H13A), C14A(H14A), C6B(H6B), C7B(H7B), C8B(H8B),
 C9B(H9B)
7.b Fitted hexagon refined as free rotating group:
 C18A(C19A,C20A,C15A,C16A,C17A), C20B(C19B,C18B,C17B,C16B,C15B), C5A(C6A,C7A,
 C8A,C9A,C10A), C5B(C6B,C7B,C8B,C9B,C10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.50071(2) 0.000000 0.75078(2) 0.02174(14) Uani 1 2 d S TU P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0211(3) Uani 1 4 d S T P A .
Fe2 Fe 0.500000 -0.500000 1.000000 0.0216(3) Uani 1 4 d S T P A .
O1A O 0.8774(7) 0.413(4) 0.6601(15) 0.113(7) Uani 0.330(2) 1 d . U P A 1
O3B O 0.8781(14) -0.400(7) 1.156(3) 0.116(11) Uani 0.170(2) 1 d . U P A 2
O1B O 0.7814(18) 0.651(9) 0.252(3) 0.137(14) Uani 0.170(2) 1 d . U P A 2
O3A O 0.7329(7) -0.605(4) 0.8054(13) 0.120(7) Uani 0.330(2) 1 d . U P A 1
O2A O 0.8294(10) 0.657(4) 0.6470(17) 0.116(6) Uani 0.330(2) 1 d . U P A 1
O4A O 0.7761(9) -0.357(4) 0.7516(15) 0.128(8) Uani 0.330(2) 1 d . U P A 1
O4B O 0.8285(19) -0.665(9) 1.142(4) 0.128(11) Uani 0.170(2) 1 d . U P A 2
O2B O 0.7353(14) 0.388(7) 0.308(3) 0.114(11) Uani 0.170(2) 1 d . U P A 2
N1 N 0.49393(18) 0.2947(7) 0.5988(3) 0.0400(12) Uani 1 1 d . U . . .
N10A N 0.6663(5) -0.500000 1.0699(11) 0.050(3) Uani 0.660(4) 2 d S TU P A 1
N7 N 0.50870(19) -0.2943(7) 0.9028(3) 0.0392(11) Uani 1 1 d . U . . .
N2 N 0.5831(2) 0.500000 0.5363(6) 0.0502(18) Uani 1 2 d S TU P . .
N5B N 0.7196(9) 0.500000 0.549(2) 0.071(6) Uani 0.340(4) 2 d S TU P A 2
N12A N 0.7681(6) -0.500000 0.8125(13) 0.106(5) Uani 0.660(4) 2 d S TU P A 1
N9A N 0.6010(6) -0.500000 1.1456(10) 0.064(4) Uani 0.660(4) 2 d S TU P A 1
N3A N 0.6113(6) 0.500000 0.6165(12) 0.063(4) Uani 0.660(4) 2 d S TU P A 1
N11A N 0.7169(4) -0.500000 1.0597(9) 0.060(3) Uani 0.660(4) 2 d S TU P A 1
N3B N 0.5999(13) 0.500000 0.637(3) 0.069(7) Uani 0.340(4) 2 d S TU P A 2
N6B N 0.7712(14) 0.500000 0.307(3) 0.108(8) Uani 0.340(4) 2 d S TU P A 2
N6A N 0.8491(6) 0.500000 0.6184(12) 0.093(4) Uani 0.660(4) 2 d S TU P A 1
N8 N 0.5831(2) -0.500000 1.0466(5) 0.0481(18) Uani 1 2 d S TU P . .
N4A N 0.6621(5) 0.500000 0.5140(11) 0.056(3) Uani 0.660(4) 2 d S TU P A 1
N9B N 0.6091(15) -0.500000 1.116(3) 0.073(6) Uani 0.340(4) 2 d S TU P A 2
N4B N 0.6669(11) 0.500000 0.559(3) 0.062(6) Uani 0.340(4) 2 d S TU P A 2
N10B N 0.6613(11) -0.500000 1.018(3) 0.065(5) Uani 0.340(4) 2 d S TU P A 2
N11B N 0.7036(12) -0.500000 0.965(2) 0.080(7) Uani 0.340(4) 2 d S TU P A 2
N12B N 0.8504(15) -0.500000 1.121(2) 0.104(7) Uani 0.340(4) 2 d DS TU P A 2
N5A N 0.7042(5) 0.500000 0.4689(10) 0.071(4) Uani 0.660(4) 2 d S TU P A 1
C4 C 0.49619(19) 0.1901(8) 0.6564(4) 0.0307(11) Uani 1 1 d . U . . .
C18A C 0.8906(3) -0.500000 0.9678(8) 0.054(4) Uani 0.660(4) 2 d GS TU P A 1
H18A H 0.925622 -0.500000 0.965960 0.065 Uiso 0.660(4) 2 calc R U P A 1
C19A C 0.8566(4) -0.500(2) 0.8882(7) 0.077(5) Uani 0.660(4) 2 d G TU P A 1
H19A H 0.868778 -0.500000 0.833251 0.093 Uiso 0.660(4) 2 calc R U P A 1
C20A C 0.8043(4) -0.500(3) 0.8909(8) 0.076(4) Uani 0.660(4) 2 d G TU P A 1
C15A C 0.7861(3) -0.500(3) 0.9731(9) 0.058(4) Uani 0.660(4) 2 d G TU P A 1
C16A C 0.8201(4) -0.500(3) 1.0526(8) 0.070(4) Uani 0.660(4) 2 d G TU P A 1
H16A H 0.807908 -0.500000 1.107605 0.083 Uiso 0.660(4) 2 calc R U P A 1
C17A C 0.8724(4) -0.500(2) 1.0499(7) 0.068(4) Uani 0.660(4) 2 d G TU P A 1
H17A H 0.895186 -0.500000 1.103139 0.082 Uiso 0.660(4) 2 calc R U P A 1
C13B C 0.6579(16) -0.500000 1.108(4) 0.071(6) Uani 0.340(4) 2 d S TU P A 2
H13B H 0.685141 -0.500000 1.154478 0.085 Uiso 0.340(4) 2 calc R U P A 2
C2A C 0.6141(6) 0.500000 0.4722(13) 0.053(4) Uani 0.660(4) 2 d S TU P A 1
H2A H 0.603851 0.500000 0.410418 0.063 Uiso 0.660(4) 2 calc R U P A 1
C11 C 0.50583(19) -0.1902(8) 0.8457(4) 0.0288(11) Uani 1 1 d . U . . .
C2B C 0.6234(14) 0.500000 0.505(3) 0.052(6) Uani 0.340(4) 2 d S TU P A 2
H2B H 0.623094 0.500000 0.442778 0.063 Uiso 0.340(4) 2 calc R U P A 2
C3A C 0.6577(7) 0.500000 0.6008(16) 0.064(4) Uani 0.660(4) 2 d S TU P A 1
H3A H 0.685607 0.500000 0.646025 0.077 Uiso 0.660(4) 2 calc R U P A 1
C3B C 0.6521(14) 0.500000 0.639(3) 0.065(7) Uani 0.340(4) 2 d S TU P A 2
H3B H 0.674895 0.500000 0.692191 0.078 Uiso 0.340(4) 2 calc R U P A 2
C12B C 0.6142(13) -0.500000 0.972(3) 0.060(6) Uani 0.340(4) 2 d S TU P A 2
H12B H 0.603850 -0.500000 0.910473 0.072 Uiso 0.340(4) 2 calc R U P A 2
C4A C 0.7468(6) 0.500000 0.5134(15) 0.054(4) Uani 0.660(4) 2 d S TU P A 1
H4A H 0.749190 0.500000 0.575727 0.064 Uiso 0.660(4) 2 calc R U P A 1
C20B C 0.7926(8) -0.500000 0.885(2) 0.098(7) Uani 0.340(4) 2 d GS TU P A 2
H20B H 0.762484 -0.500000 0.845008 0.118 Uiso 0.340(4) 2 calc R U P A 2
C19B C 0.8395(11) -0.500(2) 0.8539(17) 0.104(8) Uani 0.340(4) 2 d G TU P A 2
H19B H 0.840733 -0.500000 0.792447 0.125 Uiso 0.340(4) 2 calc R U P A 2
C18B C 0.8845(8) -0.500(3) 0.914(2) 0.093(8) Uani 0.340(4) 2 d G TU P A 2
H18B H 0.915848 -0.500000 0.893259 0.112 Uiso 0.340(4) 2 calc R U P A 2
C17B C 0.8826(9) -0.500(3) 1.006(2) 0.088(7) Uani 0.340(4) 2 d G TU P A 2
H17B H 0.912714 -0.500000 1.046633 0.106 Uiso 0.340(4) 2 calc R U P A 2
C16B C 0.8357(13) -0.500(3) 1.0377(17) 0.088(6) Uani 0.340(4) 2 d DG TU P A 2
C15B C 0.7907(9) -0.500(2) 0.977(2) 0.078(6) Uani 0.340(4) 2 d G TU P A 2
C4B C 0.7303(14) 0.500000 0.473(3) 0.059(6) Uani 0.340(4) 2 d S TU P A 2
H4B H 0.705602 0.500000 0.422635 0.071 Uiso 0.340(4) 2 calc R U P A 2
C5A C 0.7936(3) 0.500000 0.4737(8) 0.053(4) Uani 0.660(4) 2 d GS TU P A 1
C6A C 0.8414(4) 0.5000(19) 0.5259(7) 0.067(4) Uani 0.660(4) 2 d G TU P A 1
C7A C 0.8853(3) 0.500(3) 0.4850(9) 0.078(5) Uani 0.660(4) 2 d G TU P A 1
H7A H 0.917269 0.500000 0.519873 0.093 Uiso 0.660(4) 2 calc R U P A 1
C8A C 0.8813(3) 0.500(2) 0.3918(10) 0.093(5) Uani 0.660(4) 2 d G TU P A 1
H8A H 0.910639 0.500000 0.364365 0.112 Uiso 0.660(4) 2 calc R U P A 1
C9A C 0.8335(5) 0.500(3) 0.3396(7) 0.099(5) Uani 0.660(4) 2 d G TU P A 1
H9A H 0.830810 0.500000 0.277251 0.119 Uiso 0.660(4) 2 calc R U P A 1
C10A C 0.7896(3) 0.5000(19) 0.3806(8) 0.082(5) Uani 0.660(4) 2 d G TU P A 1
H10A H 0.757610 0.500000 0.345644 0.098 Uiso 0.660(4) 2 calc R U P A 1
C14B C 0.7423(17) -0.500000 1.011(4) 0.079(7) Uani 0.340(4) 2 d S TU P A 2
H14B H 0.742421 -0.500000 1.072462 0.094 Uiso 0.340(4) 2 calc R U P A 2
C12A C 0.6224(6) -0.500000 1.0112(12) 0.046(3) Uani 0.660(4) 2 d S TU P A 1
H12A H 0.621817 -0.500000 0.949238 0.055 Uiso 0.660(4) 2 calc R U P A 1
C13A C 0.6493(6) -0.500000 1.1529(13) 0.070(5) Uani 0.660(4) 2 d S TU P A 1
H13A H 0.670803 -0.500000 1.207527 0.084 Uiso 0.660(4) 2 calc R U P A 1
C14A C 0.7300(7) -0.500000 0.9821(13) 0.057(4) Uani 0.660(4) 2 d S TU P A 1
H14A H 0.705418 -0.500000 0.931218 0.069 Uiso 0.660(4) 2 calc R U P A 1
C5B C 0.7875(5) 0.500000 0.4672(18) 0.061(6) Uani 0.340(4) 2 d GS TU P A 2
C6B C 0.8212(8) 0.5000(19) 0.5471(15) 0.069(6) Uani 0.340(4) 2 d G TU P A 2
H6B H 0.808747 0.500000 0.601860 0.083 Uiso 0.340(4) 2 calc R U P A 2
C7B C 0.8736(7) 0.500(3) 0.5453(15) 0.080(7) Uani 0.340(4) 2 d G TU P A 2
H7B H 0.896156 0.500000 0.598779 0.095 Uiso 0.340(4) 2 calc R U P A 2
C8B C 0.8923(5) 0.500(2) 0.4635(19) 0.067(7) Uani 0.340(4) 2 d G TU P A 2
H8B H 0.927330 0.500000 0.462266 0.081 Uiso 0.340(4) 2 calc R U P A 2
C9B C 0.8586(8) 0.500(3) 0.3836(15) 0.087(7) Uani 0.340(4) 2 d G TU P A 2
H9B H 0.871094 0.500000 0.328834 0.105 Uiso 0.340(4) 2 calc R U P A 2
C10B C 0.8062(7) 0.5000(19) 0.3854(15) 0.084(6) Uani 0.340(4) 2 d G TU 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
Pt1 C4 1.975(6) 6 ?
Pt1 C4 1.975(6) . ?
Pt1 C11 1.981(6) . ?
Pt1 C11 1.981(6) 6 ?
Fe1 N1 2.131(5) . ?
Fe1 N1 2.131(5) 2_656 ?
Fe1 N1 2.131(5) 6_565 ?
Fe1 N1 2.131(5) 5_666 ?
Fe1 N2 2.189(6) . ?
Fe1 N2 2.189(6) 5_666 ?
Fe2 N7 2.129(5) 5_647 ?
Fe2 N7 2.129(5) 2_657 ?
Fe2 N7 2.129(5) . ?
Fe2 N7 2.129(5) 6_545 ?
Fe2 N8 2.209(6) 5_647 ?
Fe2 N8 2.209(6) . ?
O1A O1A 1.26(6) 6_565 ?
O1A O2A 1.36(3) 6_565 ?
O1A N6A 1.10(2) . ?
O3B O3B 1.45(11) 6_545 ?
O3B O4B 1.38(6) 6_545 ?
O3B N12B 1.11(4) . ?
O1B O2B 1.60(7) 6_565 ?
O1B N6B 1.42(6) . ?
O3A O3A 1.53(6) 6_545 ?
O3A O4A 1.52(3) 6_545 ?
O3A N12A 1.20(2) . ?
O2A N6A 1.35(3) . ?
O4A N12A 1.42(3) . ?
O4B N12B 1.39(6) . ?
O2B O2B 1.64(11) 6_565 ?
O2B N6B 1.26(5) . ?
N1 C4 1.150(8) . ?
N10A N11A 1.370(18) . ?
N10A C12A 1.355(18) . ?
N10A C13A 1.39(2) . ?
N7 C11 1.141(8) . ?
N2 N3A 1.32(2) . ?
N2 N3B 1.52(4) . ?
N2 C2A 1.35(2) . ?
N2 C2B 1.23(4) . ?
N5B N4B 1.42(4) . ?
N5B C4B 1.21(5) . ?
N12A C20A 1.408(18) . ?
N9A N8 1.495(16) . ?
N9A C13A 1.27(2) . ?
N3A C3A 1.28(2) . ?
N11A C14A 1.26(3) . ?
N3B C3B 1.38(4) . ?
N6B C10B 1.39(4) . ?
N6A C6A 1.376(19) . ?
N8 N9B 1.17(4) . ?
N8 C12B 1.48(4) . ?
N8 C12A 1.234(19) . ?
N4A N5A 1.39(2) . ?
N4A C2A 1.333(18) . ?
N4A C3A 1.33(3) . ?
N9B C13B 1.31(6) . ?
N4B C2B 1.31(4) . ?
N4B C3B 1.32(5) . ?
N10B N11B 1.47(4) . ?
N10B C13B 1.36(6) . ?
N10B C12B 1.34(4) . ?
N11B C14B 1.15(5) . ?
N12B C16B 1.26(2) . ?
N5A C4A 1.22(2) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C18A C17A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
C20A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A C14A 1.51(2) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C13B H13B 0.9300 . ?
C2A H2A 0.9300 . ?
C2B H2B 0.9300 . ?
C3A H3A 0.9300 . ?
C3B H3B 0.9300 . ?
C12B H12B 0.9300 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.450(18) . ?
C20B H20B 0.9300 . ?
C20B C19B 1.3900 . ?
C20B C15B 1.3900 . ?
C19B H19B 0.9300 . ?
C19B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9300 . ?
C17B C16B 1.3900 . ?
C16B C15B 1.3900 . ?
C15B C14B 1.44(5) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.53(4) . ?
C5A C6A 1.3900 . ?
C5A C10A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C14B H14B 0.9300 . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C5B C6B 1.3900 . ?
C5B C10B 1.3900 . ?
C6B H6B 0.9300 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9300 . ?
C7B C8B 1.3900 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.3900 . ?

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
C4 Pt1 C4 89.2(3) 6 . ?
C4 Pt1 C11 91.0(3) . 6 ?
C4 Pt1 C11 179.55(15) 6 6 ?
C4 Pt1 C11 91.0(3) 6 . ?
C4 Pt1 C11 179.55(15) . . ?
C11 Pt1 C11 88.9(3) . 6 ?
N1 Fe1 N1 89.2(3) . 6_565 ?
N1 Fe1 N1 89.2(3) 2_656 5_666 ?
N1 Fe1 N1 90.8(3) 6_565 5_666 ?
N1 Fe1 N1 90.8(3) . 2_656 ?
N1 Fe1 N1 180.0 6_565 2_656 ?
N1 Fe1 N1 180.0 . 5_666 ?
N1 Fe1 N2 90.0(2) 6_565 . ?
N1 Fe1 N2 90.0(2) 6_565 5_666 ?
N1 Fe1 N2 90.0(2) 5_666 5_666 ?
N1 Fe1 N2 90.0(2) 2_656 . ?
N1 Fe1 N2 90.0(2) 2_656 5_666 ?
N1 Fe1 N2 90.0(2) 5_666 . ?
N1 Fe1 N2 90.0(2) . 5_666 ?
N1 Fe1 N2 90.0(2) . . ?
N2 Fe1 N2 180.0 . 5_666 ?
N7 Fe2 N7 180.0 . 5_647 ?
N7 Fe2 N7 180.0 6_545 2_657 ?
N7 Fe2 N7 89.6(3) . 6_545 ?
N7 Fe2 N7 90.4(3) 6_545 5_647 ?
N7 Fe2 N7 90.4(3) . 2_657 ?
N7 Fe2 N7 89.6(3) 2_657 5_647 ?
N7 Fe2 N8 89.0(2) . 5_647 ?
N7 Fe2 N8 91.0(2) . . ?
N7 Fe2 N8 89.0(2) 5_647 . ?
N7 Fe2 N8 89.0(2) 6_545 5_647 ?
N7 Fe2 N8 91.0(2) 6_545 . ?
N7 Fe2 N8 91.0(2) 2_657 5_647 ?
N7 Fe2 N8 91.0(2) 5_647 5_647 ?
N7 Fe2 N8 89.0(2) 2_657 . ?
N8 Fe2 N8 180.0 5_647 . ?
O1A O1A O2A 112.2(17) 6_565 6_565 ?
N6A O1A O1A 55.1(14) . 6_565 ?
N6A O1A O2A 65.8(15) . 6_565 ?
O4A O3A O3A 100.6(18) 6_545 6_545 ?
N12A O3A O3A 50.4(13) . 6_545 ?
N12A O3A O4A 61.8(16) . 6_545 ?
N6A O2A O1A 48.0(15) . 6_565 ?
N12A O4A O3A 48.0(14) . 6_545 ?
O3B O4B N12B 47(3) 6_545 . ?
C4 N1 Fe1 172.1(5) . . ?
N11A N10A C13A 123.4(13) . . ?
C12A N10A N11A 133.6(17) . . ?
C12A N10A C13A 103.1(13) . . ?
C11 N7 Fe2 169.6(5) . . ?
N3A N2 Fe1 129.8(8) . . ?
N3A N2 C2A 109.3(10) . . ?
N3B N2 Fe1 112.8(13) . . ?
C2A N2 Fe1 120.9(8) . . ?
C2B N2 Fe1 143.2(17) . . ?
C2B N2 N3B 104(2) . . ?
C4B N5B N4B 118(3) . . ?
O3A N12A O3A 79(3) . 6_545 ?
O3A N12A O4A 70.2(16) . 6_545 ?
O3A N12A O4A 126.6(18) 6_545 6_545 ?
O3A N12A O4A 70.2(16) 6_545 . ?
O3A N12A O4A 126.6(18) . . ?
O3A N12A C20A 120.0(17) 6_545 . ?
O3A N12A C20A 120.0(17) . . ?
O4A N12A O4A 94(3) . 6_545 ?
C20A N12A O4A 113.1(15) . 6_545 ?
C20A N12A O4A 113.1(15) . . ?
C13A N9A N8 105.0(14) . . ?
C3A N3A N2 105.0(16) . . ?
C14A N11A N10A 120.3(14) . . ?
C3B N3B N2 100(3) . . ?
O2B N6B O1B 73(3) 6_565 . ?
O2B N6B O1B 136(4) . . ?
O2B N6B C10B 114(3) 6_565 . ?
O2B N6B C10B 114(3) . . ?
C10B N6B O1B 109(3) . . ?
O1A N6A O1A 70(3) . 6_565 ?
O1A N6A O2A 66.2(16) . 6_565 ?
O1A N6A O2A 124(2) 6_565 6_565 ?
O1A N6A O2A 66.2(16) 6_565 . ?
O1A N6A O2A 124(2) . . ?
O1A N6A C6A 124.4(19) . . ?
O1A N6A C6A 124.4(19) 6_565 . ?
O2A N6A O2A 115(3) . 6_565 ?
O2A N6A C6A 108.2(15) . . ?
O2A N6A C6A 108.2(15) 6_565 . ?
N9A N8 Fe2 118.4(7) . . ?
N9B N8 Fe2 136(2) . . ?
N9B N8 C12B 111(2) . . ?
C12B N8 Fe2 113.3(14) . . ?
C12A N8 Fe2 136.4(9) . . ?
C12A N8 N9A 105.2(10) . . ?
C2A N4A N5A 123.2(15) . . ?
C3A N4A N5A 132.3(15) . . ?
C3A N4A C2A 104.6(14) . . ?
N8 N9B C13B 112(4) . . ?
C2B N4B N5B 136(4) . . ?
C2B N4B C3B 103(3) . . ?
C3B N4B N5B 121(3) . . ?
C13B N10B N11B 135(3) . . ?
C12B N10B N11B 116(3) . . ?
C12B N10B C13B 109(3) . . ?
C14B N11B N10B 111(4) . . ?
O3B N12B O3B 82(6) 6_545 . ?
O3B N12B O4B 137(4) . . ?
O3B N12B O4B 66(3) 6_545 . ?
O3B N12B C16B 124(4) . . ?
O3B N12B C16B 124(4) 6_545 . ?
C16B N12B O4B 99(3) . . ?
C4A N5A N4A 118.2(16) . . ?
N1 C4 Pt1 176.9(6) . . ?
C19A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A N12A 122.3(12) . . ?
C19A C20A C15A 120.0 . . ?
C15A C20A N12A 117.7(12) . . ?
C20A C15A C16A 120.0 . . ?
C20A C15A C14A 123.4(11) . . ?
C16A C15A C14A 116.6(11) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
N9B C13B N10B 107(4) . . ?
N9B C13B H13B 126.3 . . ?
N10B C13B H13B 126.3 . . ?
N2 C2A H2A 126.4 . . ?
N4A C2A N2 107.3(14) . . ?
N4A C2A H2A 126.4 . . ?
N7 C11 Pt1 177.3(5) . . ?
N2 C2B N4B 119(3) . . ?
N2 C2B H2B 120.3 . . ?
N4B C2B H2B 120.3 . . ?
N3A C3A N4A 113.8(16) . . ?
N3A C3A H3A 123.1 . . ?
N4A C3A H3A 123.1 . . ?
N3B C3B H3B 122.9 . . ?
N4B C3B N3B 114(3) . . ?
N4B C3B H3B 122.9 . . ?
N8 C12B H12B 129.7 . . ?
N10B C12B N8 101(3) . . ?
N10B C12B H12B 129.7 . . ?
N5A C4A H4A 118.4 . . ?
N5A C4A C5A 123(2) . . ?
C5A C4A H4A 118.4 . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
N12B C16B C17B 100(3) . . ?
N12B C16B C15B 140(3) . . ?
C15B C16B C17B 120.0 . . ?
C20B C15B C14B 120(3) . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B C14B 120(3) . . ?
N5B C4B H4B 122.5 . . ?
N5B C4B C5B 115(4) . . ?
C5B C4B H4B 122.5 . . ?
C6A C5A C4A 122.0(11) . . ?
C6A C5A C10A 120.0 . . ?
C10A C5A C4A 118.0(11) . . ?
N6A C6A C5A 124.2(11) . . ?
N6A C6A C7A 115.8(11) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C5A C10A H10A 120.0 . . ?
C9A C10A C5A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
N11B C14B C15B 124(5) . . ?
N11B C14B H14B 118.2 . . ?
C15B C14B H14B 118.2 . . ?
N10A C12A H12A 122.7 . . ?
N8 C12A N10A 114.6(15) . . ?
N8 C12A H12A 122.7 . . ?
N10A C13A H13A 124.0 . . ?
N9A C13A N10A 112.1(14) . . ?
N9A C13A H13A 124.0 . . ?
N11A C14A C15A 119.0(14) . . ?
N11A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C6B C5B C4B 118(2) . . ?
C6B C5B C10B 120.0 . . ?
C10B C5B C4B 122(2) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C5B C10B N6B 118(3) . . ?
C9B C10B N6B 122(2) . . ?
C9B C10B C5B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N3A C3A 180.000(3) . . . . ?
Fe1 N2 N3B C3B 180.000(5) . . . . ?
Fe1 N2 C2A N4A 180.000(2) . . . . ?
Fe1 N2 C2B N4B 180.000(6) . . . . ?
Fe2 N8 N9B C13B 180.000(14) . . . . ?
Fe2 N8 C12B N10B 180.000(7) . . . . ?
Fe2 N8 C12A N10A 180.000(4) . . . . ?
O1A O1A N6A O2A -145.0(19) 6_565 . . 6_565 ?
O1A O1A N6A O2A -39.5(18) 6_565 . . . ?
O1A O1A N6A C6A 119(2) 6_565 . . . ?
O1A O2A N6A O1A 41(3) 6_565 . . . ?
O1A O2A N6A O2A 118(3) 6_565 . . 6_565 ?
O1A O2A N6A C6A -120(2) 6_565 . . . ?
O1A N6A C6A C5A -136(2) 6_565 . . . ?
O1A N6A C6A C5A 136(2) . . . . ?
O1A N6A C6A C7A 44(2) 6_565 . . . ?
O1A N6A C6A C7A -44(2) . . . . ?
O3B O3B N12B O4B 42(5) 6_545 . . . ?
O3B O3B N12B O4B 150(4) 6_545 . . 6_545 ?
O3B O3B N12B C16B -126(6) 6_545 . . . ?
O3B O4B N12B O3B -46(6) 6_545 . . . ?
O3B O4B N12B O4B -132(5) 6_545 . . 6_545 ?
O3B O4B N12B C16B 123(5) 6_545 . . . ?
O3B N12B C16B C17B -52(5) 6_545 . . . ?
O3B N12B C16B C17B 52(5) . . . . ?
O3B N12B C16B C15B -128(5) . . . . ?
O3B N12B C16B C15B 128(5) 6_545 . . . ?
O1B O2B N6B O1B 89(8) 6_565 . . . ?
O1B O2B N6B O2B 144(4) 6_565 . . 6_565 ?
O1B O2B N6B C10B -104(3) 6_565 . . . ?
O1B N6B C10B C5B 125(4) . . . . ?
O1B N6B C10B C5B -125(4) 6_565 . . . ?
O1B N6B C10B C9B 55(4) 6_565 . . . ?
O1B N6B C10B C9B -55(4) . . . . ?
O3A O3A N12A O4A -55(2) 6_545 . . . ?
O3A O3A N12A O4A -135.5(17) 6_545 . . 6_545 ?
O3A O3A N12A C20A 119(2) 6_545 . . . ?
O3A O4A N12A O3A 59(3) 6_545 . . . ?
O3A O4A N12A O4A 127.5(18) 6_545 . . 6_545 ?
O3A O4A N12A C20A -115.1(19) 6_545 . . . ?
O3A N12A C20A C19A -133(2) 6_545 . . . ?
O3A N12A C20A C19A 133(2) . . . . ?
O3A N12A C20A C15A 47(2) 6_545 . . . ?
O3A N12A C20A C15A -47(2) . . . . ?
O2A O1A N6A O1A 145.0(19) 6_565 . . 6_565 ?
O2A O1A N6A O2A 105(3) 6_565 . . . ?
O2A O1A N6A C6A -96(2) 6_565 . . . ?
O2A N6A C6A C5A 62.9(19) 6_565 . . . ?
O2A N6A C6A C5A -62.9(19) . . . . ?
O2A N6A C6A C7A -117.1(16) 6_565 . . . ?
O2A N6A C6A C7A 117.1(16) . . . . ?
O4A O3A N12A O3A 135.5(17) 6_545 . . 6_545 ?
O4A O3A N12A O4A 80(3) 6_545 . . . ?
O4A O3A N12A C20A -105.9(18) 6_545 . . . ?
O4A N12A C20A C19A 53(2) 6_545 . . . ?
O4A N12A C20A C19A -53(2) . . . . ?
O4A N12A C20A C15A 127.1(19) . . . . ?
O4A N12A C20A C15A -127.1(19) 6_545 . . . ?
O4B O3B N12B O3B -150(4) 6_545 . . 6_545 ?
O4B O3B N12B O4B -108(8) 6_545 . . . ?
O4B O3B N12B C16B 84(5) 6_545 . . . ?
O4B N12B C16B C17B -119(3) . . . . ?
O4B N12B C16B C17B 119(3) 6_545 . . . ?
O4B N12B C16B C15B 61(4) . . . . ?
O4B N12B C16B C15B -61(3) 6_545 . . . ?
O2B O1B N6B O1B 135(4) 6_565 . . 6_565 ?
O2B O1B N6B O2B 57(6) 6_565 . . . ?
O2B O1B N6B C10B -110(4) 6_565 . . . ?
O2B O2B N6B O1B -55(5) 6_565 . . . ?
O2B O2B N6B O1B -144(4) 6_565 . . 6_565 ?
O2B O2B N6B C10B 112(5) 6_565 . . . ?
O2B N6B C10B C5B 45(4) 6_565 . . . ?
O2B N6B C10B C5B -45(4) . . . . ?
O2B N6B C10B C9B -135(3) 6_565 . . . ?
O2B N6B C10B C9B 135(3) . . . . ?
N10A N11A C14A C15A 180.0(9) . . . . ?
N2 N3A C3A N4A 0.000(3) . . . . ?
N2 N3B C3B N4B 0.000(7) . . . . ?
N5B N4B C2B N2 180.000(5) . . . . ?
N5B N4B C3B N3B 180.000(8) . . . . ?
N5B C4B C5B C6B 0.0(6) . . . . ?
N5B C4B C5B C10B 180.0(7) . . . . ?
N12A C20A C15A C16A 180.0(17) . . . . ?
N12A C20A C15A C14A 0.0(15) . . . . ?
N9A N8 C12A N10A 0.000(4) . . . . ?
N3A N2 C2A N4A 0.000(2) . . . . ?
N11A N10A C12A N8 180.000(5) . . . . ?
N11A N10A C13A N9A 180.000(6) . . . . ?
N3B N2 C2B N4B 0.000(5) . . . . ?
N6A C6A C7A C8A 180.0(12) . . . . ?
N8 N9A C13A N10A 0.000(5) . . . . ?
N8 N9B C13B N10B 0.000(15) . . . . ?
N4A N5A C4A C5A 180.000(2) . . . . ?
N9B N8 C12B N10B 0.000(9) . . . . ?
N4B N5B C4B C5B 180.000(4) . . . . ?
N10B N11B C14B C15B 180.0(8) . . . . ?
N11B N10B C13B N9B 180.000(13) . . . . ?
N11B N10B C12B N8 180.000(8) . . . . ?
N12B C16B C15B C20B 180(2) . . . . ?
N12B C16B C15B C14B 0.0(16) . . . . ?
N5A N4A C2A N2 180.000(2) . . . . ?
N5A N4A C3A N3A 180.000(3) . . . . ?
N5A C4A C5A C6A 180.0(7) . . . . ?
N5A C4A C5A C10A 0.0(6) . . . . ?
C18A C19A C20A N12A 180.0(18) . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C19A C18A C17A C16A 0.0 . . . . ?
C19A C20A C15A C16A 0.0 . . . . ?
C19A C20A C15A C14A 180.0(14) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C20A C15A C14A N11A 180.0(8) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C15A C14A N11A 0.0(13) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C13B N10B N11B C14B 0.000(18) . . . . ?
C13B N10B C12B N8 0.000(8) . . . . ?
C2A N2 N3A C3A 0.000(3) . . . . ?
C2A N4A N5A C4A 180.000(3) . . . . ?
C2A N4A C3A N3A 0.000(3) . . . . ?
C2B N2 N3B C3B 0.000(5) . . . . ?
C2B N4B C3B N3B 0.000(7) . . . . ?
C3A N4A N5A C4A 0.000(4) . . . . ?
C3A N4A C2A N2 0.000(2) . . . . ?
C3B N4B C2B N2 0.000(6) . . . . ?
C12B N8 N9B C13B 0.000(16) . . . . ?
C12B N10B N11B C14B 180.000(16) . . . . ?
C12B N10B C13B N9B 0.000(13) . . . . ?
C4A C5A C6A N6A 0.0(14) . . . . ?
C4A C5A C6A C7A 180.0(4) . . . . ?
C4A C5A C10A C9A 180.0(4) . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C20B C15B C14B N11B 0.0(16) . . . . ?
C19B C20B C15B C16B 0.0 . . . . ?
C19B C20B C15B C14B 180.0(14) . . . . ?
C19B C18B C17B C16B 0.0 . . . . ?
C18B C17B C16B N12B 180.0(16) . . . . ?
C18B C17B C16B C15B 0.0 . . . . ?
C17B C16B C15B C20B 0.0 . . . . ?
C17B C16B C15B C14B 180.0(14) . . . . ?
C16B C15B C14B N11B 180.0(5) . . . . ?
C15B C20B C19B C18B 0.0 . . . . ?
C4B N5B N4B C2B 0.000(9) . . . . ?
C4B N5B N4B C3B 180.000(7) . . . . ?
C4B C5B C6B C7B 180.0(4) . . . . ?
C4B C5B C10B N6B 0.0(13) . . . . ?
C4B C5B C10B C9B 180.0(4) . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C5A C10A C9A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C5A 0.0 . . . . ?
C10A C5A C6A N6A 180.0(13) . . . . ?
C10A C5A C6A C7A 0.0 . . . . ?
C12A N10A N11A C14A 0.000(7) . . . . ?
C12A N10A C13A N9A 0.000(5) . . . . ?
C13A N10A N11A C14A 180.000(6) . . . . ?
C13A N10A C12A N8 0.000(4) . . . . ?
C13A N9A N8 Fe2 180.000(4) . . . . ?
C13A N9A N8 C12A 0.000(5) . . . . ?
C14A C15A C16A C17A 180.0(13) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C5B C10B N6B 180.0(12) . . . . ?
C6B C5B C10B C9B 0.0 . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B N6B 180.0(13) . . . . ?
C8B C9B C10B C5B 0.0 . . . . ?
C10B C5B C6B C7B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_240k
_database_code_depnum_ccdc_archive 'CCDC 2257411'
loop_
_audit_author_name
_audit_author_address
'Ke Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-03-16 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Fe N14 O4 Pt, H2 O'
_chemical_formula_sum            'C22 H16 Fe N14 O5 Pt'
_chemical_formula_weight         807.43
_chemical_melting_point          ?
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.2662(9)
_cell_length_b                   7.1043(3)
_cell_length_c                   14.8621(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.455(3)
_cell_angle_gamma                90
_cell_volume                     2727.27(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5849
_cell_measurement_temperature    240
_cell_measurement_theta_max      28.7160
_cell_measurement_theta_min      3.6950
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.394
_exptl_absorpt_coefficient_mu    5.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11835
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.829
_diffrn_reflns_theta_min         3.443
_diffrn_ambient_temperature      240
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  
'CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3075
_reflns_number_total             3445
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.3389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-N12 = N12-O3
 1.2 with sigma of 0.02
 O2-N6 = N6-O1
 1.2 with sigma of 0.02
 O2-N6 = O1-N6
 1.2 with sigma of 0.02
 O1-N6
 1.21 with sigma of 0.01
 N6-O1
 1.21 with sigma of 0.01
 O2-N6
 1.21 with sigma of 0.01
 N12-O4
 1.21 with sigma of 0.01
 O3-N12
 1.2 with sigma of 0.02
 H12_$1-H5A
 2.2 with sigma of 0.01
 O4-O3
 2.078 with sigma of 0.04
 O2-O1
 2.078 with sigma of 0.04
 O4-N12 \\sim O3-N12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O3, O4, N12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, O2, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5)
6.a Riding coordinates:
 O5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.49855(2) 1.000000 0.25684(2) 0.01428(8) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.01124(19) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 1.500000 0.000000 0.0139(2) Uani 1 4 d S T P . .
O1 O 0.1783(3) 0.6348(10) 0.3502(5) 0.075(2) Uani 0.5 1 d D . P A -1
O2 O 0.1217(2) 0.4178(9) 0.3355(4) 0.075(3) Uani 0.5 1 d D . P A -1
O3 O 0.2703(3) 1.5953(11) 0.2069(4) 0.077(2) Uani 0.5 1 d D . P B -1
O4 O 0.2309(3) 1.3595(10) 0.2475(4) 0.075(2) Uani 0.5 1 d D . P B -1
N1 N 0.49987(11) 0.6917(4) 0.40761(19) 0.0171(6) Uani 1 1 d . . . . .
N2 N 0.42369(16) 0.500000 0.4781(3) 0.0178(9) Uani 1 2 d S T P . .
N3 N 0.39323(18) 0.500000 0.3915(3) 0.0293(11) Uani 1 2 d S T P . .
N4 N 0.34297(17) 0.500000 0.4923(3) 0.0309(11) Uani 1 2 d S T P . .
N5 N 0.30119(18) 0.500000 0.5374(3) 0.0514(16) Uani 1 2 d S T P . .
N6 N 0.1547(2) 0.500000 0.3811(4) 0.0573(16) Uani 1 2 d DS T P . .
N7 N 0.49239(13) 1.2941(5) 0.0992(2) 0.0249(7) Uani 1 1 d . . . . .
N8 N 0.41642(18) 1.500000 -0.0541(3) 0.0272(11) Uani 1 2 d S T P . .
N9 N 0.3965(2) 1.500000 -0.1473(3) 0.0499(16) Uani 1 2 d S T P . .
N10 N 0.33266(18) 1.500000 -0.0713(3) 0.0358(12) Uani 1 2 d S T P . .
N11 N 0.28131(18) 1.500000 -0.0621(3) 0.0392(13) Uani 1 2 d S T P . .
N12 N 0.2346(2) 1.500000 0.1944(4) 0.0593(17) Uani 1 2 d DS T P . .
C1 C 0.50045(13) 0.8029(5) 0.3524(2) 0.0166(7) Uani 1 1 d . . . . .
C2 C 0.3930(2) 0.500000 0.5369(4) 0.0304(13) Uani 1 2 d S T P . .
H2 H 0.403591 0.500000 0.600800 0.036 Uiso 1 2 calc R U P . .
C3 C 0.3458(2) 0.500000 0.4015(4) 0.0326(14) Uani 1 2 d S T P . .
H3 H 0.317169 0.500000 0.353377 0.039 Uiso 1 2 calc R U P . .
C4 C 0.2577(2) 0.500000 0.4905(4) 0.0309(13) Uani 1 2 d S T P A .
H4 H 0.254146 0.500000 0.426377 0.037 Uiso 1 2 calc R U P . .
C5 C 0.2113(2) 0.500000 0.5314(4) 0.0283(13) Uani 1 2 d S T P . .
C6 C 0.2153(3) 0.500000 0.6259(5) 0.0459(18) Uani 1 2 d S T P A .
H6 H 0.248258 0.500000 0.663196 0.055 Uiso 1 2 calc R U P . .
C7 C 0.1727(3) 0.500000 0.6653(5) 0.058(2) Uani 1 2 d S T P . .
H7 H 0.176677 0.500000 0.729485 0.070 Uiso 1 2 calc R U P A .
C8 C 0.1234(3) 0.500000 0.6131(5) 0.0499(19) Uani 1 2 d S T P A .
H8 H 0.094286 0.500000 0.641544 0.060 Uiso 1 2 calc R U P . .
C9 C 0.1173(2) 0.500000 0.5193(5) 0.0413(16) Uani 1 2 d S T P . .
H9 H 0.084276 0.500000 0.482288 0.050 Uiso 1 2 calc R U P A .
C10 C 0.1615(2) 0.500000 0.4816(4) 0.0370(15) Uani 1 2 d S T P A .
C11 C 0.49517(14) 1.1923(5) 0.1590(2) 0.0186(7) Uani 1 1 d . . . . .
C12 C 0.3782(2) 1.500000 -0.0117(3) 0.0285(13) Uani 1 2 d S T P . .
H12 H 0.381253 1.500000 0.052354 0.034 Uiso 1 2 calc R U P . .
C13 C 0.3472(3) 1.500000 -0.1542(4) 0.061(2) Uani 1 2 d S T P . .
H13 H 0.323887 1.500000 -0.210160 0.074 Uiso 1 2 calc R U P . .
C14 C 0.2710(2) 1.500000 0.0171(4) 0.0346(15) Uani 1 2 d S T P B .
H14 H 0.297370 1.500000 0.069132 0.042 Uiso 1 2 calc R U P . .
C15 C 0.2159(2) 1.500000 0.0257(4) 0.0310(13) Uani 1 2 d S T P . .
C16 C 0.1776(2) 1.500000 -0.0537(4) 0.0443(17) Uani 1 2 d S T P B .
H16 H 0.187268 1.500000 -0.111620 0.053 Uiso 1 2 calc R U P . .
C17 C 0.1263(2) 1.500000 -0.0472(4) 0.0452(17) Uani 1 2 d S T P . .
H17 H 0.101237 1.500000 -0.101180 0.054 Uiso 1 2 calc R U P B .
C18 C 0.1105(2) 1.500000 0.0347(5) 0.0447(17) Uani 1 2 d S T P B .
H18 H 0.074963 1.500000 0.037303 0.054 Uiso 1 2 calc R U P . .
C19 C 0.1466(3) 1.500000 0.1135(5) 0.062(2) Uani 1 2 d S T P . .
H19 H 0.136455 1.500000 0.170984 0.074 Uiso 1 2 calc R U P B .
C20 C 0.1977(2) 1.500000 0.1067(4) 0.0408(16) Uani 1 2 d S T P B .
O5 O 0.3970(3) 0.500000 0.2016(4) 0.168(4) Uani 1 2 d S TU P . .
H5A H 0.365033 0.500000 0.188729 0.253 Uiso 1 2 d DR U P . .
H5B H 0.398983 0.500000 0.258029 0.253 Uiso 1 2 d R U P . .


_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 C1 1.989(4) . ?
Pt1 C1 1.989(4) 6_575 ?
Pt1 C11 1.986(4) 6_575 ?
Pt1 C11 1.986(4) . ?
Fe1 N1 1.934(3) 2_656 ?
Fe1 N1 1.934(3) 5_666 ?
Fe1 N1 1.934(3) 6_565 ?
Fe1 N1 1.934(3) . ?
Fe1 N2 1.971(4) 5_666 ?
Fe1 N2 1.972(4) . ?
Fe2 N7 2.112(3) . ?
Fe2 N7 2.112(3) 5_685 ?
Fe2 N7 2.112(3) 6_585 ?
Fe2 N7 2.112(3) 2_655 ?
Fe2 N8 2.197(5) 5_685 ?
Fe2 N8 2.197(5) . ?
O1 N6 1.271(5) . ?
O2 N6 1.157(5) . ?
O3 N12 1.143(6) . ?
O4 N12 1.287(6) . ?
N1 C1 1.141(5) . ?
N2 N3 1.386(5) . ?
N2 C2 1.293(6) . ?
N3 C3 1.281(7) . ?
N4 N5 1.386(6) . ?
N4 C2 1.360(6) . ?
N4 C3 1.364(7) . ?
N5 C4 1.226(7) . ?
N6 C10 1.472(8) . ?
N7 C11 1.137(5) . ?
N8 N9 1.390(6) . ?
N8 C12 1.280(7) . ?
N9 C13 1.279(8) . ?
N10 N11 1.380(6) . ?
N10 C12 1.353(7) . ?
N10 C13 1.354(7) . ?
N11 C14 1.256(7) . ?
N12 C20 1.478(8) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C4 H4 0.9400 . ?
C4 C5 1.458(8) . ?
C5 C6 1.389(8) . ?
C5 C10 1.381(8) . ?
C6 H6 0.9400 . ?
C6 C7 1.354(9) . ?
C7 H7 0.9400 . ?
C7 C8 1.383(9) . ?
C8 H8 0.9400 . ?
C8 C9 1.373(10) . ?
C9 H9 0.9400 . ?
C9 C10 1.376(8) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C14 C15 1.473(8) . ?
C15 C16 1.406(8) . ?
C15 C20 1.374(8) . ?
C16 H16 0.9400 . ?
C16 C17 1.369(8) . ?
C17 H17 0.9400 . ?
C17 C18 1.356(9) . ?
C18 H18 0.9400 . ?
C18 C19 1.367(9) . ?
C19 H19 0.9400 . ?
C19 C20 1.364(9) . ?
O5 H5A 0.8265 . ?
O5 H5B 0.8302 . ?

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 Pt1 C1 89.5(2) . 6_575 ?
C11 Pt1 C1 91.75(16) 6_575 . ?
C11 Pt1 C1 178.33(12) 6_575 6_575 ?
C11 Pt1 C1 91.75(16) . 6_575 ?
C11 Pt1 C1 178.33(12) . . ?
C11 Pt1 C11 86.9(2) 6_575 . ?
N1 Fe1 N1 180.0 6_565 2_656 ?
N1 Fe1 N1 89.57(17) 2_656 5_666 ?
N1 Fe1 N1 90.44(17) 2_656 . ?
N1 Fe1 N1 90.43(17) 6_565 5_666 ?
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N1 89.56(17) 6_565 . ?
N1 Fe1 N2 89.31(12) 6_565 5_666 ?
N1 Fe1 N2 89.31(12) 2_656 . ?
N1 Fe1 N2 90.69(12) . . ?
N1 Fe1 N2 90.69(12) 2_656 5_666 ?
N1 Fe1 N2 89.31(12) 5_666 . ?
N1 Fe1 N2 90.69(12) 5_666 5_666 ?
N1 Fe1 N2 89.31(12) . 5_666 ?
N1 Fe1 N2 90.69(12) 6_565 . ?
N2 Fe1 N2 180.0(2) 5_666 . ?
N7 Fe2 N7 87.68(18) 6_585 . ?
N7 Fe2 N7 87.68(18) 2_655 5_685 ?
N7 Fe2 N7 180.00(12) 6_585 2_655 ?
N7 Fe2 N7 92.32(18) 2_655 . ?
N7 Fe2 N7 92.32(18) 6_585 5_685 ?
N7 Fe2 N7 180.0 5_685 . ?
N7 Fe2 N8 87.68(12) 6_585 5_685 ?
N7 Fe2 N8 87.68(12) 2_655 . ?
N7 Fe2 N8 92.32(12) . . ?
N7 Fe2 N8 92.32(12) 5_685 5_685 ?
N7 Fe2 N8 87.68(12) 5_685 . ?
N7 Fe2 N8 87.68(12) . 5_685 ?
N7 Fe2 N8 92.32(12) 6_585 . ?
N7 Fe2 N8 92.32(12) 2_655 5_685 ?
N8 Fe2 N8 180.0 5_685 . ?
C1 N1 Fe1 178.7(3) . . ?
N3 N2 Fe1 123.5(3) . . ?
C2 N2 Fe1 129.0(3) . . ?
C2 N2 N3 107.6(4) . . ?
C3 N3 N2 107.5(4) . . ?
C2 N4 N5 123.0(5) . . ?
C2 N4 C3 105.1(4) . . ?
C3 N4 N5 132.0(5) . . ?
C4 N5 N4 117.6(5) . . ?
O1 N6 C10 113.0(5) . . ?
O2 N6 O1 122.1(7) . . ?
O2 N6 C10 122.3(6) . . ?
C11 N7 Fe2 170.0(3) . . ?
N9 N8 Fe2 122.4(3) . . ?
C12 N8 Fe2 129.9(4) . . ?
C12 N8 N9 107.7(5) . . ?
C13 N9 N8 105.7(5) . . ?
C12 N10 N11 134.3(5) . . ?
C12 N10 C13 103.5(5) . . ?
C13 N10 N11 122.2(5) . . ?
C14 N11 N10 118.3(5) . . ?
O3 N12 O4 120.8(7) . . ?
O3 N12 C20 122.1(5) . . ?
O4 N12 C20 115.4(5) . . ?
N1 C1 Pt1 177.6(3) . . ?
N2 C2 N4 109.7(5) . . ?
N2 C2 H2 125.2 . . ?
N4 C2 H2 125.2 . . ?
N3 C3 N4 110.1(5) . . ?
N3 C3 H3 124.9 . . ?
N4 C3 H3 124.9 . . ?
N5 C4 H4 119.1 . . ?
N5 C4 C5 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 120.4(5) . . ?
C10 C5 C4 123.9(6) . . ?
C10 C5 C6 115.6(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(7) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.5(6) . . ?
C10 C9 H9 121.3 . . ?
C5 C10 N6 118.1(5) . . ?
C9 C10 N6 117.3(6) . . ?
C9 C10 C5 124.6(6) . . ?
N7 C11 Pt1 175.9(4) . . ?
N8 C12 N10 110.9(5) . . ?
N8 C12 H12 124.6 . . ?
N10 C12 H12 124.6 . . ?
N9 C13 N10 112.1(5) . . ?
N9 C13 H13 123.9 . . ?
N10 C13 H13 123.9 . . ?
N11 C14 H14 121.2 . . ?
N11 C14 C15 117.6(5) . . ?
C15 C14 H14 121.2 . . ?
C16 C15 C14 119.5(6) . . ?
C20 C15 C14 125.4(5) . . ?
C20 C15 C16 115.2(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(6) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(7) . . ?
C20 C19 H19 120.8 . . ?
C15 C20 N12 119.7(6) . . ?
C19 C20 N12 115.6(6) . . ?
C19 C20 C15 124.7(6) . . ?
H5A O5 H5B 96.3 . . ?

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
Fe1 N2 N3 C3 180.000(1) . . . . ?
Fe1 N2 C2 N4 180.000(1) . . . . ?
Fe2 N8 N9 C13 180.000(0) . . . . ?
Fe2 N8 C12 N10 180.000(0) . . . . ?
O1 N6 C10 C5 -54.9(5) . . . . ?
O1 N6 C10 C9 125.1(5) . . . . ?
O2 N6 C10 C5 143.4(5) . . . . ?
O2 N6 C10 C9 -36.6(5) . . . . ?
O3 N12 C20 C15 44.3(6) . . . . ?
O3 N12 C20 C19 -135.7(6) . . . . ?
O4 N12 C20 C15 -120.8(6) . . . . ?
O4 N12 C20 C19 59.2(6) . . . . ?
N2 N3 C3 N4 0.000(1) . . . . ?
N3 N2 C2 N4 0.000(1) . . . . ?
N4 N5 C4 C5 180.000(1) . . . . ?
N5 N4 C2 N2 180.000(1) . . . . ?
N5 N4 C3 N3 180.000(1) . . . . ?
N5 C4 C5 C6 0.000(1) . . . . ?
N5 C4 C5 C10 180.000(1) . . . . ?
N8 N9 C13 N10 0.000(0) . . . . ?
N9 N8 C12 N10 0.000(0) . . . . ?
N10 N11 C14 C15 180.0 . . . . ?
N11 N10 C12 N8 180.0 . . . . ?
N11 N10 C13 N9 180.000(0) . . . . ?
N11 C14 C15 C16 0.000(0) . . . . ?
N11 C14 C15 C20 180.000(0) . . . . ?
C2 N2 N3 C3 0.000(1) . . . . ?
C2 N4 N5 C4 180.000(1) . . . . ?
C2 N4 C3 N3 0.000(1) . . . . ?
C3 N4 N5 C4 0.000(1) . . . . ?
C3 N4 C2 N2 0.000(1) . . . . ?
C4 C5 C6 C7 180.000(1) . . . . ?
C4 C5 C10 N6 0.000(1) . . . . ?
C4 C5 C10 C9 180.000(1) . . . . ?
C5 C6 C7 C8 0.000(2) . . . . ?
C6 C5 C10 N6 180.000(1) . . . . ?
C6 C5 C10 C9 0.000(1) . . . . ?
C6 C7 C8 C9 0.000(2) . . . . ?
C7 C8 C9 C10 0.000(2) . . . . ?
C8 C9 C10 N6 180.000(1) . . . . ?
C8 C9 C10 C5 0.000(1) . . . . ?
C10 C5 C6 C7 0.000(2) . . . . ?
C12 N8 N9 C13 0.000(0) . . . . ?
C12 N10 N11 C14 0.000(0) . . . . ?
C12 N10 C13 N9 0.000(0) . . . . ?
C13 N10 N11 C14 180.000(0) . . . . ?
C13 N10 C12 N8 0.000(0) . . . . ?
C14 C15 C16 C17 180.000(0) . . . . ?
C14 C15 C20 N12 0.000(0) . . . . ?
C14 C15 C20 C19 180.000(0) . . . . ?
C15 C16 C17 C18 0.000(0) . . . . ?
C16 C15 C20 N12 180.000(0) . . . . ?
C16 C15 C20 C19 0.000(0) . . . . ?
C16 C17 C18 C19 0.000(0) . . . . ?
C17 C18 C19 C20 0.000(0) . . . . ?
C18 C19 C20 N12 180.000(0) . . . . ?
C18 C19 C20 C15 0.000(0) . . . . ?
C20 C15 C16 C17 0.000(0) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_240k                
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5A      .     Please Check 
RESPONSE: There is no other potential acceptor for the H5A present.
;
_vrf_PLAT910_240k                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Reflections shadowed by beam-stop.
;
# end Validation Reply Form
