# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

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

data_vg372g
_database_code_depnum_ccdc_archive 'CCDC 2299137'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C36 H30 Fe2 N24 O4 Pt2), 4(H2 O)'
_chemical_formula_sum            'C18 H22 Fe N12 O6 Pt'
_chemical_formula_weight         753.41
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.1132(4)
_cell_length_b                   7.1602(2)
_cell_length_c                   23.5105(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2375.81(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      25.4380
_cell_measurement_theta_min      3.6210
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    6.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9019
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.044
_diffrn_reflns_theta_min         3.306
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  54.00   1.00   12.50    --  -15.04  57.00   0.00   67
  2  ω     -2.00  48.00   1.00   12.50    --  -15.04  57.00 120.00   50
  3  ω    -84.00   5.00   1.00   12.50    --  -15.04 -57.00  90.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0356295000
_diffrn_orient_matrix_UB_12      0.0118162000
_diffrn_orient_matrix_UB_13      0.0581762000
_diffrn_orient_matrix_UB_21      0.0268498000
_diffrn_orient_matrix_UB_22      -0.0253772000
_diffrn_orient_matrix_UB_23      -0.0082769000
_diffrn_orient_matrix_UB_31      0.0231719000
_diffrn_orient_matrix_UB_32      0.0112395000
_diffrn_orient_matrix_UB_33      -0.0797330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1961
_reflns_number_total             2735
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.649
_refine_diff_density_min         -2.793
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.050
_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)+(0.0496P)²+9.4993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1382
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained planarity
 N7, N8, C10, C11
 with sigma of 0.02
 O1, C6, C7, C8, C9
 with sigma of 0.002
 N3, N4, N5, C3, C4, H4A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
O1 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
N7 \\sim N8 \\sim N9 \\sim C10 \\sim C11: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
O2 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
N3 \\sim N4 \\sim N5 \\sim C3 \\sim C4: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
O5B \\sim O5A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) H3A(0.5) H3B(0.5) H4B(0.5) H4C(0.5)
 O5A(0.55) H5AA(0.55) H5AB(0.55) O5B(0.45) H5BA(0.45) H5BB(0.45) N4(0.5)
 H4(0.5) N5(0.5) N6(0.5) N10(0.5) H10(0.5) C4(0.5) H4A(0.5) H5A(0.5) H5B(0.5)
 C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) H12A(0.5) H12B(0.5) C13(0.5)
 H14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5)
5.a Free rotating group:
 O3(H3A,H3B), O4(H4B,H4C), O5A(H5AA,H5AB), O5B(H5BA,H5BB)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N10(H10), C4(H4A), C7(H7), C8(H8), C9(H9), C10(H10A), C11(H11),
 C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.88405(3) 0.7500 0.72952(2) 0.01298(19) Uani 1 2 d S T P . .
Fe1 Fe 0.63218(12) 0.2500 0.74139(8) 0.0130(4) Uani 1 2 d S T P H .
O1 O 0.8531(9) 0.1881(13) 0.4397(5) 0.032(2) Uani 0.5 1 d . U . A -1
O2 O 0.9390(11) 0.362(2) 1.0300(6) 0.032(2) Uani 0.5 1 d . U . B -1
O3 O 0.8768(12) 0.557(3) 0.5798(8) 0.045(4) Uiso 0.5 1 d . . . C -1
H3A H 0.8680 0.6487 0.6020 0.067 Uiso 0.5 1 d G . . C -1
H3B H 0.8255 0.5479 0.5610 0.067 Uiso 0.5 1 d G . . C -1
O4 O 0.8992(10) 0.2500 0.6400(6) 0.055(4) Uiso 1 2 d S T P . .
H4B H 0.9227 0.3288 0.6638 0.082 Uiso 0.5 1 d G . . D -1
H4C H 0.9077 0.2855 0.6061 0.082 Uiso 0.5 1 d G . . E -1
O5A O 1.0722(17) 0.450(3) 0.4579(8) 0.068(4) Uiso 0.55 1 d . U . F -1
H5AA H 1.0926 0.5316 0.4347 0.102 Uiso 0.55 1 d G . . F -1
H5AB H 1.0747 0.3480 0.4394 0.102 Uiso 0.55 1 d G . . F -1
O5B O 0.9819(17) 0.415(3) 0.4973(12) 0.071(4) Uiso 0.45 1 d . U . G -2
H5BA H 1.0187 0.3759 0.4686 0.107 Uiso 0.45 1 d G . . G -2
H5BB H 1.0145 0.3621 0.5256 0.107 Uiso 0.45 1 d G . . G -2
N1 N 0.7275(5) 0.4387(11) 0.7289(3) 0.0150(17) Uani 1 1 d . . . . .
N2 N 0.5389(5) 0.0593(11) 0.7554(3) 0.0176(18) Uani 1 1 d . . . . .
N3 N 0.5980(7) 0.2500 0.6616(5) 0.0233(17) Uani 1 2 d S TU P . .
N4 N 0.5102(10) 0.1919(7) 0.6387(6) 0.0230(18) Uani 0.5 1 d . U . H -1
H4 H 0.4581 0.1789 0.6573 0.028 Uiso 0.5 1 calc R . . H -1
N5 N 0.6123(9) 0.1951(9) 0.5685(6) 0.0223(18) Uani 0.5 1 d . U . H -1
N6 N 0.6411(11) 0.183(2) 0.5120(6) 0.019(4) Uani 0.5 1 d . . . H -1
N7 N 0.6668(8) 0.2500 0.8231(5) 0.0228(15) Uani 1 2 d S TU P . .
N8 N 0.5960(8) 0.2500 0.8650(5) 0.0226(15) Uani 1 2 d S TU P H .
N9 N 0.7324(8) 0.2500 0.9061(5) 0.0237(15) Uani 1 2 d S TU P . .
N10 N 0.8038(10) 0.3055(19) 0.9460(6) 0.019(4) Uani 0.5 1 d . . . H -1
H10 H 0.8537 0.3679 0.9372 0.023 Uiso 0.5 1 calc R . . H -1
C1 C 0.7839(7) 0.5549(12) 0.7266(4) 0.014(2) Uani 1 1 d . . . . .
C2 C 0.4830(6) -0.0561(12) 0.7628(4) 0.0118(19) Uani 1 1 d . . . . .
C3 C 0.6564(9) 0.2500 0.6187(6) 0.0224(18) Uani 1 2 d S TU P H .
C4 C 0.5218(13) 0.1619(9) 0.5849(8) 0.0227(19) Uani 0.5 1 d . U . H -1
H4A H 0.4740 0.1223 0.5605 0.027 Uiso 0.5 1 calc R . . H -1
C5 C 0.7231(11) 0.2500 0.5015(6) 0.026(4) Uani 1 2 d S T P . .
H5A H 0.7676 0.1838 0.5256 0.032 Uiso 0.5 1 calc R . . H -1
H5B H 0.7226 0.3787 0.5143 0.032 Uiso 0.5 1 calc R . . H -1
C6 C 0.7622(11) 0.2500 0.4455(6) 0.032(2) Uani 1 2 d S TU P A .
C7 C 0.7261(13) 0.3142(16) 0.3950(8) 0.032(2) Uani 0.5 1 d . U . A -1
H7 H 0.6664 0.3633 0.3875 0.038 Uiso 0.5 1 calc R . . A -1
C8 C 0.8060(12) 0.286(2) 0.3554(7) 0.032(2) Uani 0.5 1 d . U . A -1
H8 H 0.8060 0.3145 0.3168 0.039 Uiso 0.5 1 calc R . . A -1
C9 C 0.8773(12) 0.212(2) 0.3838(8) 0.032(2) Uani 0.5 1 d . U . A -1
H9 H 0.9358 0.1814 0.3681 0.039 Uiso 0.5 1 calc R . . A -1
C10 C 0.7476(10) 0.2500 0.8496(6) 0.0235(15) Uani 1 2 d S TU P H .
H10A H 0.8067 0.2500 0.8322 0.028 Uiso 1 2 calc RS T P . .
C11 C 0.6370(9) 0.2500 0.9139(6) 0.0233(15) Uani 1 2 d S TU P H .
H11 H 0.6064 0.2500 0.9489 0.028 Uiso 1 2 calc RS T P . .
C12 C 0.7838(10) 0.2500 0.9968(6) 0.023(3) Uani 1 2 d S T P . .
H12A H 0.7739 0.1160 0.9953 0.027 Uiso 0.5 1 calc R . . H -1
H12B H 0.7238 0.3060 1.0074 0.027 Uiso 0.5 1 calc R . . H -1
C13 C 0.8504(14) 0.287(3) 1.0424(7) 0.032(2) Uani 0.5 1 d . U . B -1
C14 C 0.8455(12) 0.2500 1.0995(6) 0.032(2) Uani 1 2 d S TU P . .
H14 H 0.7943 0.1974 1.1185 0.038 Uiso 0.5 1 calc R . . H -1
C15 C 0.9306(14) 0.305(3) 1.1239(8) 0.032(2) Uani 0.5 1 d . U . B -1
H15 H 0.9468 0.2990 1.1622 0.039 Uiso 0.5 1 calc R . . B -1
C16 C 0.9873(16) 0.371(3) 1.0792(9) 0.032(2) Uani 0.5 1 d . U . B -1
H16 H 1.0490 0.4148 1.0831 0.039 Uiso 0.5 1 calc R . . B -1


_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 1.988(9) 7_575 ?
Pt1 C1 1.988(9) . ?
Pt1 C2 1.978(9) 4_556 ?
Pt1 C2 1.978(9) 6_667 ?
Fe1 N1 1.929(8) 7_565 ?
Fe1 N1 1.929(8) . ?
Fe1 N2 1.925(8) . ?
Fe1 N2 1.925(8) 7_565 ?
Fe1 N3 1.938(11) . ?
Fe1 N7 1.983(12) . ?
O1 C6 1.364(17) . ?
O1 C9 1.37(2) . ?
O2 C13 1.39(2) . ?
O2 C16 1.35(2) . ?
O3 H3A 0.8504 . ?
O3 H3B 0.8499 . ?
O4 H4B 0.8607 . ?
O4 H4C 0.8462 . ?
O5A H5AA 0.8506 . ?
O5A H5AB 0.8495 . ?
O5B H5BA 0.8978 . ?
O5B H5BB 0.8943 . ?
N1 C1 1.154(12) . ?
N2 C2 1.155(11) . ?
N3 N4 1.414(15) . ?
N3 C3 1.302(17) . ?
N4 H4 0.8600 . ?
N4 C4 1.29(2) . ?
N5 N6 1.391(18) . ?
N5 C3 1.392(17) . ?
N5 C4 1.36(2) . ?
N6 C5 1.278(18) . ?
N7 N8 1.403(15) . ?
N7 C10 1.299(17) . ?
N8 C11 1.288(17) . ?
N9 N10 1.434(16) . ?
N9 C10 1.346(17) . ?
N9 C11 1.358(16) . ?
N10 H10 0.8600 . ?
N10 C12 1.290(18) . ?
C2 Pt1 1.978(9) 6_547 ?
C4 H4A 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.43(2) . ?
C6 C7 1.37(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.48(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.32(2) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.45(2) . ?
C13 C14 1.37(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.39(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.40(3) . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 89.3(5) . 7_575 ?
C2 Pt1 C1 90.7(4) 4_556 . ?
C2 Pt1 C1 90.7(4) 6_667 7_575 ?
C2 Pt1 C1 176.7(4) 4_556 7_575 ?
C2 Pt1 C1 176.7(4) 6_667 . ?
C2 Pt1 C2 89.2(5) 6_667 4_556 ?
N1 Fe1 N1 88.9(4) . 7_565 ?
N1 Fe1 N3 91.5(3) . . ?
N1 Fe1 N3 91.5(3) 7_565 . ?
N1 Fe1 N7 88.6(3) . . ?
N1 Fe1 N7 88.6(3) 7_565 . ?
N2 Fe1 N1 178.6(3) 7_565 7_565 ?
N2 Fe1 N1 90.3(3) . 7_565 ?
N2 Fe1 N1 90.3(3) 7_565 . ?
N2 Fe1 N1 178.6(3) . . ?
N2 Fe1 N2 90.4(5) 7_565 . ?
N2 Fe1 N3 89.8(3) 7_565 . ?
N2 Fe1 N3 89.8(3) . . ?
N2 Fe1 N7 90.1(3) 7_565 . ?
N2 Fe1 N7 90.1(3) . . ?
N3 Fe1 N7 179.8(5) . . ?
C6 O1 C9 106.9(14) . . ?
C16 O2 C13 107.0(16) . . ?
H3A O3 H3B 104.5 . . ?
H4B O4 H4C 111.2 . . ?
H5AA O5A H5AB 104.4 . . ?
H5BA O5B H5BB 97.3 . . ?
C1 N1 Fe1 173.7(7) . . ?
C2 N2 Fe1 178.7(8) . . ?
N4 N3 Fe1 125.9(9) . . ?
C3 N3 Fe1 126.3(9) . . ?
C3 N3 N4 105.1(10) . . ?
N3 N4 H4 126.0 . . ?
C4 N4 N3 108.0(14) . . ?
C4 N4 H4 126.0 . . ?
N6 N5 C3 134.2(14) . . ?
C4 N5 N6 122.5(14) . . ?
C4 N5 C3 103.2(13) . . ?
C5 N6 N5 115.2(14) . . ?
N8 N7 Fe1 120.3(8) . . ?
C10 N7 Fe1 132.8(10) . . ?
C10 N7 N8 106.8(11) . . ?
C11 N8 N7 107.8(11) . . ?
C10 N9 N10 122.3(11) . . ?
C10 N9 C11 107.0(12) . . ?
C11 N9 N10 127.4(12) . . ?
N9 N10 H10 124.2 . . ?
C12 N10 N9 111.5(13) . . ?
C12 N10 H10 124.2 . . ?
N1 C1 Pt1 175.2(8) . . ?
N2 C2 Pt1 176.4(8) . 6_547 ?
N3 C3 N5 111.9(12) . . ?
N4 C4 N5 111.7(16) . . ?
N4 C4 H4A 124.1 . . ?
N5 C4 H4A 124.1 . . ?
N6 C5 H5A 106.9 . . ?
N6 C5 H5B 106.9 . . ?
N6 C5 C6 121.9(14) . . ?
H5A C5 H5B 106.7 . . ?
C6 C5 H5A 106.9 . . ?
C6 C5 H5B 106.9 . . ?
O1 C6 C5 117.1(13) . . ?
O1 C6 C7 111.8(14) . . ?
C7 C6 C5 130.9(15) . . ?
C6 C7 H7 128.8 . . ?
C6 C7 C8 102.5(16) . . ?
C8 C7 H7 128.8 . . ?
C7 C8 H8 125.7 . . ?
C9 C8 C7 108.6(17) . . ?
C9 C8 H8 125.7 . . ?
O1 C9 H9 124.9 . . ?
C8 C9 O1 110.2(16) . . ?
C8 C9 H9 124.9 . . ?
N7 C10 N9 109.4(12) . . ?
N7 C10 H10A 125.3 . . ?
N9 C10 H10A 125.3 . . ?
N8 C11 N9 109.0(12) . . ?
N8 C11 H11 125.5 . . ?
N9 C11 H11 125.5 . . ?
N10 C12 H12A 107.5 . . ?
N10 C12 H12B 107.5 . . ?
N10 C12 C13 119.1(14) . . ?
H12A C12 H12B 107.0 . . ?
C13 C12 H12A 107.5 . . ?
C13 C12 H12B 107.5 . . ?
O2 C13 C12 119.9(15) . . ?
C14 C13 O2 109.0(15) . . ?
C14 C13 C12 131.0(17) . . ?
C13 C14 H14 126.1 . . ?
C13 C14 C15 107.9(16) . . ?
C15 C14 H14 126.1 . . ?
C14 C15 H15 126.9 . . ?
C14 C15 C16 106.2(17) . . ?
C16 C15 H15 126.9 . . ?
O2 C16 C15 109.8(19) . . ?
O2 C16 H16 125.1 . . ?
C15 C16 H16 125.1 . . ?


_olex2_date_sample_data_collection 2019-02-19
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.591
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# 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_jt401
_database_code_depnum_ccdc_archive 'CCDC 2299140'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_audit_creation_date             2023-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N12 O2 Pt Zn, H2 O, C2 O'
_chemical_formula_sum            'C20 H14 N12 O4 Pt Zn'
_chemical_formula_weight         746.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H12N12O6PtZn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.42223(4)
_cell_length_b                   23.62028(13)
_cell_length_c                   14.43772(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.6042(5)
_cell_angle_gamma                90
_cell_volume                     2531.01(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39231
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      78.5760
_cell_measurement_theta_min      3.5010
_shelx_estimated_absorpt_T_max   0.537
_shelx_estimated_absorpt_T_min   0.190
_exptl_absorpt_coefficient_mu    11.820
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.71a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 3 -7 0.0368
-3 -2 -7 0.0306
3 -2 7 0.0158
-1 15 -2 0.0352
-3 -12 4 0.0667
1 -15 2 0.0532

_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.0791 3.2487 -6.9908 0.4618 -0.1074 0.8805
-3.3038 -1.5818 -6.8841 0.8394 -0.4170 -0.3910
3.3823 -1.5724 6.5335 -0.8956 0.2151 0.3895
-0.8620 14.8076 -1.7545 0.6072 0.7936 0.0394
-2.5266 -11.7434 3.5401 -0.4163 -0.5474 -0.7259
0.8638 -14.8070 1.7532 -0.6072 -0.7936 -0.0390

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54366
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.779
_diffrn_reflns_theta_min         3.588
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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   -102.00 -73.00   0.50    0.05    --  -49.84 162.00  80.00   58
  2  ω   -108.00 -83.00   0.50    0.07    -- -103.00 162.00  80.00   50
  3  ω   -102.00 -73.00   0.50    0.07    -- -103.00 117.00 -69.00   58
  4  ω   -107.00 -60.00   0.50    0.07    -- -103.00 104.00 -70.15   94
  5  ω    -71.00 -31.00   0.50    0.05    --  -49.84 117.00 -69.00   80
  6  ω     41.00  67.00   0.50    0.07    --  107.50 -77.00 -90.00   52
  7  ω     59.00 121.00   0.50    0.07    --  107.50 -61.00-150.00  124
  8  ω     91.00 127.00   0.50    0.07    --  107.50 -77.00 -90.00   72
  9  ω     36.00 109.00   0.50    0.07    --  107.50 -45.00 -90.00  146
 10  ω     41.00  91.00   0.50    0.07    --  107.50 -77.00  30.00  100
 11  ω     70.00  95.00   0.50    0.07    --  107.50 -45.00 150.00   50
 12  ω     64.00 112.00   0.50    0.07    --  107.50 -45.00  90.00   96
 13  ω     73.00  99.00   0.50    0.07    --  107.50 -30.00 120.00   52
 14  ω     35.00  68.00   0.50    0.07    --  107.50 -30.00 120.00   66
 15  ω     61.00 119.00   0.50    0.07    --  107.50 -61.00  30.00  116
 16  ω     35.00  89.00   0.50    0.07    --  107.50 -30.00 -90.00  108
 17  ω     49.00  75.00   0.50    0.07    --  107.50 -30.00-180.00   52
 18  ω     80.00 112.00   0.50    0.07    --  107.50 -30.00-180.00   64
 19  ω     37.00 112.00   0.50    0.07    --  107.50 -15.00-180.00  150
 20  ω     -9.00  55.00   0.50    0.05    --   49.84 -19.00-150.00  128
 21  ω     82.00 108.00   0.50    0.07    --  107.50 -83.00 -12.56   52
 22  ω     62.00  88.00   0.50    0.07    --  107.50-125.00 -90.00   52
 23  ω     54.00  79.00   0.50    0.05    --   49.84-162.00  53.00   50
 24  ω     79.00 105.00   0.50    0.07    --  107.50-125.00 150.00   52
 25  ω     58.00 110.00   0.50    0.07    --  107.50-125.00  60.00  104
 26  ω     70.00 108.00   0.50    0.07    --  107.50-125.00 120.00   76
 27  ω    109.00 135.00   0.50    0.07    --  107.50-162.00  53.00   52
 28  ω     84.00 110.00   0.50    0.07    --  107.50-125.00 -30.00   52
 29  ω     81.00 111.00   0.50    0.07    --  107.50-125.00 -60.00   60
 30  ω     36.00  94.00   0.50    0.07    --  107.50 -95.00-120.00  116
 31  ω     39.00 104.00   0.50    0.07    --  107.50-125.00-180.00  130
 32  ω     68.00  94.00   0.50    0.07    --  107.50-117.00-156.00   52
 33  ω     76.00 106.00   0.50    0.07    --  107.50 -95.00-180.00   60
 34  ω     37.00 101.00   0.50    0.07    --  107.50 -95.00-150.00  128
 35  ω     55.00 101.00   0.50    0.07    --  107.50 -95.00 -90.00   92
 36  ω     14.00  87.00   0.50    0.05    --   49.84-117.00-156.00  146
 37  ω     39.00  65.00   0.50    0.07    --  107.50 -95.00  30.00   52
 38  ω     51.00  76.00   0.50    0.07    --  107.50 -95.00 120.00   50
 39  ω     70.00 106.00   0.50    0.07    --  107.50 -95.00 150.00   72
 40  ω     78.00 104.00   0.50    0.07    --  107.50 -95.00 120.00   52
 41  ω     43.00 106.00   0.50    0.07    --  107.50 -95.00  60.00  126
 42  ω     59.00 113.00   0.50    0.07    --  107.50   0.00 -90.00  108
 43  ω    106.00 178.00   0.50    0.07    --  107.50  30.00-150.00  144
 44  ω    140.00 178.00   0.50    0.07    --  107.50  45.00   0.00   76
 45  ω    109.00 134.00   0.50    0.07    --  107.50  30.00 120.00   50
 46  ω    143.00 169.00   0.50    0.07    --  107.50  30.00 120.00   52
 47  ω    103.00 177.00   0.50    0.07    --  107.50  15.00  90.00  148
 48  ω     31.00 115.00   0.50    0.05    --   49.84  77.00   0.00  168
 49  ω    103.00 178.00   0.50    0.07    --  107.50  15.00 -90.00  150
 50  ω    153.00 178.00   0.50    0.07    --  107.50  15.00-180.00   50
 51  ω    104.00 147.00   0.50    0.07    --  107.50  15.00-180.00   86
 52  ω      3.00  51.00   0.50    0.05    --   49.84   0.00 -30.00   96
 53  ω     64.00  90.00   0.50    0.07    --  107.50   0.00 -30.00   52
 54  ω     62.00 113.00   0.50    0.07    --  107.50   0.00  90.00  102
 55  ω    130.00 155.00   0.50    0.07    --  107.50 117.00 -69.00   50
 56  ω    118.00 151.00   0.50    0.07    --  107.50 125.00   0.00   66
 57  ω     82.00 110.00   0.50    0.07    --  107.50 125.00   0.00   56
 58  ω    104.00 130.00   0.50    0.07    --  107.50 162.00  80.00   52
 59  ω    115.00 172.00   0.50    0.07    --  107.50 125.00 120.00  114
 60  ω     88.00 120.00   0.50    0.05    --   49.84 162.00  80.00   64
 61  ω    115.00 153.00   0.50    0.07    --  107.50 125.00-150.00   76
 62  ω    -98.00 -73.00   0.50    0.05    --  -49.84-125.00 -60.00   50
 63  ω   -118.00 -79.00   0.50    0.05    --  -49.84-125.00-120.00   78
 64  ω   -108.00 -78.00   0.50    0.05    --  -49.84-125.00 -90.00   60
 65  ω   -104.00 -77.00   0.50    0.05    --  -49.84-125.00   0.00   54
 66  ω   -116.00 -51.00   0.50    0.05    --  -49.84-162.00  53.00  130
 67  ω   -127.00-102.00   0.50    0.07    -- -103.00-162.00  53.00   50
 68  ω   -130.00-104.00   0.50    0.07    -- -103.00-117.00-156.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0801459000
_diffrn_orient_matrix_UB_12      0.0257474000
_diffrn_orient_matrix_UB_13      -0.0893892000
_diffrn_orient_matrix_UB_21      0.0044885000
_diffrn_orient_matrix_UB_22      0.0591666000
_diffrn_orient_matrix_UB_23      0.0448315000
_diffrn_orient_matrix_UB_31      0.1914687000
_diffrn_orient_matrix_UB_32      0.0093927000
_diffrn_orient_matrix_UB_33      -0.0372509000
_diffrn_oxdiff_digest_frames     
;
01439bb6d8b42aa6ad57abfe919faa0e02055766ed9
;
_diffrn_oxdiff_digest_hkl        
;
0129ba3d066c98de27ee74f42ddb4b67ea9d0f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5318
_reflns_number_total             5440
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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 1.171.43.71a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.71a 64-bit (release 17-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00039(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.059
_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)+(0.0276P)²+9.9235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0654
_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
 O3C-C4C \\sim O2C-C2C
 with sigma of 0.02
 C3C-C4C \\sim C1C-C2C
 with sigma of 0.02
 O3C-C3C \\sim O2C-C1C
 with sigma of 0.04
3. Others
 Sof(C1C)=Sof(C2C)=Sof(O2C)=1-FVAR(1)
 Sof(O3C)=Sof(C3C)=Sof(C4C)=FVAR(1)
4.a Free rotating group:
 O1C(H1CA,H1CB)
4.b Aromatic/amide H refined with riding coordinates:
 C8B(H8B), C1B(H1B), C10B(H10B), C2B(H2B), C3B(H3B), C12B(H12B), C9B(H9B),
 C13B(H13B), C5B(H5B), C6B(H6B), C14B(H14B), C7B(H7B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pt01 Pt 0.76474(2) 0.77423(2) 0.62075(2) 0.01098(6) Uani 1 1 d . . . . .
Zn1 Zn 0.26332(5) 0.73837(2) 0.37546(3) 0.01117(10) Uani 1 1 d . . . . .
O2B O 0.1165(4) 1.03035(12) 0.06374(19) 0.0255(6) Uani 1 1 d . . . . .
N2B N 0.2437(4) 0.82631(13) 0.3323(2) 0.0165(6) Uani 1 1 d . . . . .
N2A N 0.4452(4) 0.77980(13) 0.7606(2) 0.0168(6) Uani 1 1 d . . . . .
N1A N 0.4833(4) 0.75935(14) 0.4600(2) 0.0168(6) Uani 1 1 d . . . . .
N3A N 1.0508(4) 0.78257(13) 0.7809(2) 0.0175(6) Uani 1 1 d . . . . .
N8B N 0.1804(4) 0.94733(13) 0.1941(2) 0.0189(6) Uani 1 1 d . . . . .
N4A N 1.0783(4) 0.75602(14) 0.4810(2) 0.0172(6) Uani 1 1 d . . . . .
O1B O 0.1974(5) 0.43569(14) 0.1600(2) 0.0401(8) Uani 1 1 d . . . . .
N7B N 0.2140(4) 0.90845(13) 0.2658(2) 0.0186(6) Uani 1 1 d . . . . .
C3A C 0.9447(5) 0.78101(15) 0.7235(2) 0.0143(6) Uani 1 1 d . . . . .
N1B N 0.2893(4) 0.65135(13) 0.4152(2) 0.0159(6) Uani 1 1 d . . . . .
N3B N 0.3482(4) 0.63027(14) 0.4997(2) 0.0215(6) Uani 1 1 d . . . . .
N4B N 0.3210(4) 0.56038(13) 0.3998(2) 0.0188(6) Uani 1 1 d . . . . .
N5B N 0.3364(4) 0.50489(13) 0.3679(2) 0.0217(6) Uani 1 1 d . . . . .
C1A C 0.5868(4) 0.76536(15) 0.5178(2) 0.0141(6) Uani 1 1 d . . . . .
N6B N 0.2580(4) 0.86783(14) 0.4001(2) 0.0213(6) Uani 1 1 d . . . . .
C4A C 0.9638(5) 0.76406(15) 0.5325(2) 0.0148(6) Uani 1 1 d . . . . .
C2A C 0.5626(4) 0.77984(15) 0.7091(2) 0.0139(6) Uani 1 1 d . . . . .
C8B C 0.2165(5) 0.85180(15) 0.2531(2) 0.0176(7) Uani 1 1 d . . . . .
H8B H 0.200907 0.833259 0.195135 0.021 Uiso 1 1 calc R . . . .
C11B C 0.2034(5) 1.04274(16) 0.1457(3) 0.0204(7) Uani 1 1 d . . . . .
C1B C 0.2732(5) 0.60948(16) 0.3564(3) 0.0195(7) Uani 1 1 d . . . . .
H1B H 0.234534 0.612746 0.293659 0.023 Uiso 1 1 calc R . . . .
C4B C 0.2706(5) 0.43975(17) 0.2474(3) 0.0245(8) Uani 1 1 d . . . . .
C10B C 0.2327(5) 0.99809(16) 0.2113(3) 0.0210(7) Uani 1 1 d . . . . .
H10B H 0.291693 1.006175 0.268495 0.025 Uiso 1 1 calc R . . . .
C2B C 0.3677(5) 0.57593(16) 0.4878(3) 0.0221(7) Uani 1 1 d . . . . .
H2B H 0.408987 0.550469 0.534281 0.026 Uiso 1 1 calc R . . . .
C3B C 0.2631(5) 0.49517(16) 0.2887(3) 0.0241(8) Uani 1 1 d . . . . .
H3B H 0.202947 0.524960 0.256791 0.029 Uiso 1 1 calc R . . . .
C12B C 0.2474(6) 1.09854(17) 0.1496(3) 0.0279(8) Uani 1 1 d . . . . .
H12B H 0.307821 1.117797 0.198596 0.033 Uiso 1 1 calc R . . . .
C9B C 0.2393(6) 0.91656(17) 0.3584(3) 0.0255(8) Uani 1 1 d . . . . .
H9B H 0.242746 0.952397 0.388216 0.031 Uiso 1 1 calc R . . . .
C13B C 0.1833(6) 1.12218(18) 0.0638(3) 0.0322(10) Uani 1 1 d . . . . .
H13B H 0.193227 1.160540 0.044751 0.039 Uiso 1 1 calc R . . . .
C5B C 0.3311(6) 0.38796(19) 0.2743(3) 0.0301(9) Uani 1 1 d . . . . .
H5B H 0.385966 0.378633 0.332081 0.036 Uiso 1 1 calc R . . . .
C6B C 0.2967(6) 0.35075(18) 0.1999(3) 0.0309(9) Uani 1 1 d . . . . .
H6B H 0.324728 0.311531 0.197705 0.037 Uiso 1 1 calc R . . . .
C14B C 0.1067(6) 1.07987(18) 0.0157(3) 0.0291(9) Uani 1 1 d . . . . .
H14B H 0.052737 1.083893 -0.043877 0.035 Uiso 1 1 calc R . . . .
C7B C 0.2171(7) 0.38117(19) 0.1330(3) 0.0361(10) Uani 1 1 d . . . . .
H7B H 0.179515 0.366573 0.074567 0.043 Uiso 1 1 calc R . . . .
O1C O -0.2737(6) 1.12953(19) 0.4044(2) 0.0533(10) Uani 1 1 d . . . . .
H1CA H -0.286392 1.143162 0.468513 0.080 Uiso 1 1 d G . . . .
H1CB H -0.273069 1.163717 0.379669 0.080 Uiso 1 1 d G . . . .
O3C O 0.4183(16) 1.0703(5) 0.3798(8) 0.078(3) Uiso 0.493(6) 1 d D . P A 1
C3C C 0.402(3) 1.0012(10) 0.5101(15) 0.109(7) Uiso 0.493(6) 1 d D . P A 1
C4C C 0.4362(10) 1.0387(3) 0.4278(5) 0.0215(16) Uiso 0.493(6) 1 d D . P A 1
C1C C 0.093(3) 1.0037(10) 0.5027(16) 0.120(7) Uiso 0.507(6) 1 d D . P A 2
C2C C 0.0491(11) 1.0446(3) 0.4313(5) 0.0249(17) Uiso 0.507(6) 1 d D . P A 2
O2C O 0.0291(18) 1.0726(6) 0.3757(9) 0.096(4) Uiso 0.507(6) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 C3A 1.992(3) . ?
Pt01 C1A 1.989(3) . ?
Pt01 C4A 1.975(4) . ?
Pt01 C2A 1.984(3) . ?
Zn1 N2B 2.173(3) . ?
Zn1 N2A 2.191(3) 4_575 ?
Zn1 N1A 2.087(3) . ?
Zn1 N3A 2.133(3) 4_475 ?
Zn1 N4A 2.104(3) 1_455 ?
Zn1 N1B 2.142(3) . ?
O2B C11B 1.373(5) . ?
O2B C14B 1.361(5) . ?
N2B N6B 1.389(4) . ?
N2B C8B 1.307(5) . ?
N2A C2A 1.151(5) . ?
N1A C1A 1.138(5) . ?
N3A C3A 1.138(5) . ?
N8B N7B 1.405(4) . ?
N8B C10B 1.284(5) . ?
N4A C4A 1.151(5) . ?
O1B C4B 1.372(5) . ?
O1B C7B 1.354(5) . ?
N7B C8B 1.351(5) . ?
N7B C9B 1.361(5) . ?
N1B N3B 1.385(4) . ?
N1B C1B 1.308(5) . ?
N3B C2B 1.303(5) . ?
N4B N5B 1.394(4) . ?
N4B C1B 1.363(5) . ?
N4B C2B 1.364(5) . ?
N5B C3B 1.282(5) . ?
N6B C9B 1.306(5) . ?
C8B H8B 0.9500 . ?
C11B C10B 1.432(5) . ?
C11B C12B 1.359(6) . ?
C1B H1B 0.9500 . ?
C4B C3B 1.440(5) . ?
C4B C5B 1.359(6) . ?
C10B H10B 0.9500 . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.435(6) . ?
C9B H9B 0.9500 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.340(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.409(6) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.337(7) . ?
C14B H14B 0.9500 . ?
C7B H7B 0.9500 . ?
O1C H1CA 0.9860 . ?
O1C H1CB 0.8828 . ?
O3C C4C 1.026(11) . ?
C3C C3C 1.48(4) 3_676 ?
C3C C4C 1.51(2) . ?
C3C C4C 1.76(2) 3_676 ?
C1C C1C 1.40(5) 3_576 ?
C1C C2C 1.45(2) . ?
C1C C2C 1.83(2) 3_576 ?
C2C O2C 1.050(12) . ?

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
C1A Pt01 C3A 178.51(14) . . ?
C4A Pt01 C3A 89.41(14) . . ?
C4A Pt01 C1A 90.03(13) . . ?
C4A Pt01 C2A 176.82(14) . . ?
C2A Pt01 C3A 91.24(13) . . ?
C2A Pt01 C1A 89.24(13) . . ?
N2B Zn1 N2A 90.60(11) . 4_575 ?
N1A Zn1 N2B 89.44(12) . . ?
N1A Zn1 N2A 90.25(11) . 4_575 ?
N1A Zn1 N3A 175.96(11) . 4_475 ?
N1A Zn1 N4A 92.40(11) . 1_455 ?
N1A Zn1 N1B 90.22(12) . . ?
N3A Zn1 N2B 89.51(12) 4_475 . ?
N3A Zn1 N2A 85.86(11) 4_475 4_575 ?
N3A Zn1 N1B 90.72(12) 4_475 . ?
N4A Zn1 N2B 88.62(12) 1_455 . ?
N4A Zn1 N2A 177.24(11) 1_455 4_575 ?
N4A Zn1 N3A 91.48(12) 1_455 4_475 ?
N4A Zn1 N1B 93.08(12) 1_455 . ?
N1B Zn1 N2B 178.28(11) . . ?
N1B Zn1 N2A 87.71(11) . 4_575 ?
C14B O2B C11B 106.1(3) . . ?
N6B N2B Zn1 118.0(2) . . ?
C8B N2B Zn1 134.5(2) . . ?
C8B N2B N6B 107.6(3) . . ?
C2A N2A Zn1 164.9(3) . 4_576 ?
C1A N1A Zn1 167.6(3) . . ?
C3A N3A Zn1 163.7(3) . 4_676 ?
C10B N8B N7B 114.6(3) . . ?
C4A N4A Zn1 173.1(3) . 1_655 ?
C7B O1B C4B 106.8(4) . . ?
C8B N7B N8B 123.4(3) . . ?
C8B N7B C9B 105.7(3) . . ?
C9B N7B N8B 130.8(3) . . ?
N3A C3A Pt01 176.8(3) . . ?
N3B N1B Zn1 127.4(2) . . ?
C1B N1B Zn1 123.0(2) . . ?
C1B N1B N3B 109.0(3) . . ?
C2B N3B N1B 105.8(3) . . ?
C1B N4B N5B 132.1(3) . . ?
C1B N4B C2B 105.2(3) . . ?
C2B N4B N5B 122.7(3) . . ?
C3B N5B N4B 115.3(3) . . ?
N1A C1A Pt01 178.5(3) . . ?
C9B N6B N2B 106.9(3) . . ?
N4A C4A Pt01 177.5(3) . . ?
N2A C2A Pt01 176.1(3) . . ?
N2B C8B N7B 109.8(3) . . ?
N2B C8B H8B 125.1 . . ?
N7B C8B H8B 125.1 . . ?
O2B C11B C10B 118.6(3) . . ?
C12B C11B O2B 110.6(4) . . ?
C12B C11B C10B 130.7(4) . . ?
N1B C1B N4B 108.9(3) . . ?
N1B C1B H1B 125.6 . . ?
N4B C1B H1B 125.6 . . ?
O1B C4B C3B 115.3(3) . . ?
C5B C4B O1B 109.1(4) . . ?
C5B C4B C3B 135.6(4) . . ?
N8B C10B C11B 121.1(4) . . ?
N8B C10B H10B 119.5 . . ?
C11B C10B H10B 119.5 . . ?
N3B C2B N4B 111.2(3) . . ?
N3B C2B H2B 124.4 . . ?
N4B C2B H2B 124.4 . . ?
N5B C3B C4B 121.0(4) . . ?
N5B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C11B C12B H12B 127.3 . . ?
C11B C12B C13B 105.4(4) . . ?
C13B C12B H12B 127.3 . . ?
N7B C9B H9B 125.0 . . ?
N6B C9B N7B 110.0(3) . . ?
N6B C9B H9B 125.0 . . ?
C12B C13B H13B 126.5 . . ?
C14B C13B C12B 107.0(4) . . ?
C14B C13B H13B 126.5 . . ?
C4B C5B H5B 126.7 . . ?
C4B C5B C6B 106.7(4) . . ?
C6B C5B H5B 126.7 . . ?
C5B C6B H6B 126.5 . . ?
C7B C6B C5B 106.9(4) . . ?
C7B C6B H6B 126.5 . . ?
O2B C14B H14B 124.6 . . ?
C13B C14B O2B 110.9(4) . . ?
C13B C14B H14B 124.6 . . ?
O1B C7B H7B 124.7 . . ?
C6B C7B O1B 110.5(4) . . ?
C6B C7B H7B 124.7 . . ?
H1CA O1C H1CB 94.7 . . ?
C3C C3C C4C 54.5(14) 3_676 3_676 ?
C3C C3C C4C 72.3(15) 3_676 . ?
C4C C3C C4C 126.7(14) . 3_676 ?
O3C C4C C3C 144.6(12) . 3_676 ?
O3C C4C C3C 160.0(13) . . ?
C3C C4C C3C 53.3(14) . 3_676 ?
C1C C1C C2C 80.1(18) 3_576 . ?
C1C C1C C2C 51.1(14) 3_576 3_576 ?
C2C C1C C2C 131.2(15) . 3_576 ?
O2C C2C C1C 173.9(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2B N6B C9B -179.0(3) . . . . ?
Zn1 N2B C8B N7B 179.0(2) . . . . ?
Zn1 N1B N3B C2B -170.7(3) . . . . ?
Zn1 N1B C1B N4B 171.7(2) . . . . ?
O2B C11B C10B N8B 0.5(5) . . . . ?
O2B C11B C12B C13B -0.1(4) . . . . ?
N2B N6B C9B N7B -0.3(5) . . . . ?
N8B N7B C8B N2B -177.4(3) . . . . ?
N8B N7B C9B N6B 177.0(3) . . . . ?
O1B C4B C3B N5B -175.9(4) . . . . ?
O1B C4B C5B C6B 1.1(5) . . . . ?
N7B N8B C10B C11B -178.4(3) . . . . ?
N1B N3B C2B N4B -1.1(4) . . . . ?
N3B N1B C1B N4B -0.2(4) . . . . ?
N4B N5B C3B C4B 179.4(3) . . . . ?
N5B N4B C1B N1B -176.3(3) . . . . ?
N5B N4B C2B N3B 177.4(3) . . . . ?
N6B N2B C8B N7B 0.6(4) . . . . ?
C8B N2B N6B C9B -0.2(4) . . . . ?
C8B N7B C9B N6B 0.6(5) . . . . ?
C11B O2B C14B C13B 0.1(4) . . . . ?
C11B C12B C13B C14B 0.1(5) . . . . ?
C1B N1B N3B C2B 0.8(4) . . . . ?
C1B N4B N5B C3B -14.6(6) . . . . ?
C1B N4B C2B N3B 1.0(4) . . . . ?
C4B O1B C7B C6B 0.9(5) . . . . ?
C4B C5B C6B C7B -0.5(5) . . . . ?
C10B N8B N7B C8B -161.0(3) . . . . ?
C10B N8B N7B C9B 23.2(6) . . . . ?
C10B C11B C12B C13B -179.8(4) . . . . ?
C2B N4B N5B C3B 170.2(4) . . . . ?
C2B N4B C1B N1B -0.5(4) . . . . ?
C3B C4B C5B C6B 179.6(5) . . . . ?
C12B C11B C10B N8B -179.8(4) . . . . ?
C12B C13B C14B O2B -0.1(5) . . . . ?
C9B N7B C8B N2B -0.7(4) . . . . ?
C5B C4B C3B N5B 5.6(7) . . . . ?
C5B C6B C7B O1B -0.3(6) . . . . ?
C14B O2B C11B C10B 179.8(3) . . . . ?
C14B O2B C11B C12B 0.0(4) . . . . ?
C7B O1B C4B C3B 179.9(4) . . . . ?
C7B O1B C4B C5B -1.2(5) . . . . ?
C3C C3C C4C O3C -158(3) 3_676 . . . ?
C4C C3C C4C O3C -158(3) 3_676 . . . ?
C4C C3C C4C C3C -0.005(1) 3_676 . . 3_676 ?
C2C C1C C2C C1C -0.001(2) 3_576 . . 3_576 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.934
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# 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_jt406_red2
_database_code_depnum_ccdc_archive 'CCDC 2305594'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2023-11-03 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H48 N36 O6 Pt3 Zn3, 8(H2 O)'
_chemical_formula_sum            'C66 H64 N36 O14 Pt3 Zn3'
_chemical_formula_weight         2366.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 N12 O5 Zn1 Pt1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5209(2)
_cell_length_b                   13.7504(3)
_cell_length_c                   16.3718(2)
_cell_angle_alpha                108.026(2)
_cell_angle_beta                 107.8650(10)
_cell_angle_gamma                95.6690(10)
_cell_volume                     2093.93(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26191
_cell_measurement_temperature    120
_cell_measurement_theta_max      78.1640
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    10.771
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.71a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -2 -3 0.0190
1 8 -1 0.0206
-4 7 1 0.0146
-7 2 3 0.0173
1 -9 1 0.0081
6 -3 0 0.0125
-3 -1 10 0.0184
-6 3 0 0.0125
4 0 -10 0.0190

_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.8000 -1.6936 -2.8073 -0.1431 0.0156 0.9896
0.9400 8.3562 -1.4130 -0.9874 0.1290 -0.0919
-4.1154 7.4177 0.9363 -0.6334 0.0849 -0.7691
-6.8072 1.5804 2.8240 0.1562 -0.0173 -0.9876
0.6844 -8.6238 0.7260 0.9378 -0.1232 0.3247
6.3059 -3.4483 0.3677 -0.0335 -0.2815 0.9590
-3.3391 -0.6521 10.1917 -0.1154 -0.8730 -0.4738
-6.3059 3.4483 -0.3677 0.0335 0.2815 -0.9590
4.1132 0.1314 -9.7381 0.1061 0.7983 0.5929

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41269
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.436
_diffrn_reflns_theta_min         3.038
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -82.50   0.50    0.36    --  -48.94-139.00  38.00   75
  2  ω    -97.00 -16.00   0.50    0.36    --  -48.94 131.00 -76.00  162
  3  ω   -119.00 -70.00   0.50    0.36    --  -48.94-131.00-147.00   98
  4  ω   -102.00 -23.00   0.50    0.36    --  -48.94 139.00  98.00  158
  5  ω     22.00  97.00   0.50    0.36    --   48.94-131.00-147.00  150
  6  ω     70.00 121.00   0.50    0.36    --   48.94 139.00  98.00  102
  7  ω     27.00 102.00   0.50    0.36    --   48.94-139.00  38.00  150
  8  ω   -174.00 -95.00   0.50    1.42    -- -103.00-139.00  38.00  158
  9  ω   -116.00 -33.00   0.50    1.42    -- -103.00 131.00 -76.00  166
 10  ω   -124.00 -98.00   0.50    1.42    -- -103.00-131.00-147.00   52
 11  ω    -98.00 -73.00   0.50    1.42    -- -103.00 139.00  98.00   50
 12  ω     98.00 123.00   0.50    1.42    --  107.50 139.00  98.00   50
 13  ω     79.00 117.00   0.50    1.42    --  107.50-139.00  38.00   76
 14  ω     53.00  78.00   0.50    1.42    --  107.50-131.00-147.00   50
 15  ω   -113.00 -75.00   0.50    0.36    --  -48.94-125.00 -90.00   76
 16  ω    -88.00 -29.00   0.50    0.36    --  -48.94 -77.00  90.00  118
 17  ω    -57.00  23.00   0.50    0.36    --  -48.94  38.00  60.00  160
 18  ω   -118.00 -73.00   0.50    0.36    --  -48.94-125.00  60.00   90
 19  ω   -118.00 -74.00   0.50    0.36    --  -48.94-125.00-180.00   88
 20  ω     61.00 111.00   0.50    0.36    --   48.94  38.00-120.00  100
 21  ω   -107.00 -74.00   0.50    1.42    -- -103.00 108.00-153.29   66
 22  ω   -173.00-147.00   0.50    1.42    -- -103.00 -53.00 119.48   52
 23  ω   -113.00 -51.00   0.50    1.42    -- -103.00  61.00 -30.00  124
 24  ω   -101.50 -92.00   0.50    1.42    -- -103.00 -53.00 119.48   19
 25  ω   -169.00-111.00   0.50    1.42    -- -103.00 -30.00 -90.00  116
 26  ω   -128.00 -72.00   0.50    1.42    -- -103.00 147.00 -15.67  112
 27  ω   -107.00 -42.00   0.50    1.42    -- -103.00 106.00  -3.04  130
 28  ω   -107.00 -38.00   0.50    1.42    -- -103.00 106.00 -72.20  138
 29  ω    -86.00 -60.00   0.50    1.42    -- -103.00  61.00 150.00   52
 30  ω     99.00 177.00   0.50    1.42    --  107.50  30.00 120.00  156
 31  ω    125.00 177.00   0.50    1.42    --  107.50  77.00-180.00  104
 32  ω     98.00 178.00   0.50    1.42    --  107.50  45.00  90.00  160
 33  ω     87.00 120.00   0.50    1.42    --  107.50  77.00-180.00   66
 34  ω     94.00 178.00   0.50    1.42    --  107.50  61.00   0.00  168
 35  ω    141.00 177.00   0.50    1.42    --  107.50  45.00  30.00   72
 36  ω     53.00 111.00   0.50    1.42    --  107.50-125.00 -30.00  116
 37  ω     75.00 101.00   0.50    1.42    --  107.50 -15.00 120.00   52
 38  ω     36.00  74.00   0.50    1.42    --  107.50 -15.00 120.00   76
 39  ω     65.00 105.00   0.50    1.42    --  107.50 -95.00  30.00   80
 40  ω     46.00  76.00   0.50    1.42    --  107.50-125.00 -60.00   60
 41  ω     94.00 159.00   0.50    1.42    --  107.50  61.00 -30.00  130
 42  ω     48.00 105.00   0.50    1.42    --  107.50 -95.00 120.00  114
 43  ω     37.00  72.00   0.50    1.42    --  107.50 -95.00-180.00   70
 44  ω     80.00 105.00   0.50    1.42    --  107.50 -95.00-180.00   50
 45  ω     56.00 116.00   0.50    1.42    --  107.50 -45.00-180.00  120
 46  ω     57.00  85.00   0.50    1.42    --  107.50-125.00-120.00   56
 47  ω     38.00  96.00   0.50    1.42    --  107.50 -95.00-120.00  116
 48  ω     39.00  86.00   0.50    1.42    --  107.50-125.00 120.00   94
 49  ω     36.00 105.00   0.50    1.42    --  107.50 -95.00 150.00  138
 50  ω     37.00  96.00   0.50    1.42    --  107.50 -95.00   0.00  118
 51  ω     52.00 124.00   0.50    1.42    --  107.50 -77.00  30.00  144
 52  ω     98.00 132.00   0.50    1.42    --  107.50  45.00  30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0671822000
_diffrn_orient_matrix_UB_12      -0.1175118000
_diffrn_orient_matrix_UB_13      -0.0408523000
_diffrn_orient_matrix_UB_21      -0.0372515000
_diffrn_orient_matrix_UB_22      0.0031109000
_diffrn_orient_matrix_UB_23      -0.0976667000
_diffrn_orient_matrix_UB_31      0.1374917000
_diffrn_orient_matrix_UB_32      -0.0270058000
_diffrn_orient_matrix_UB_33      -0.0031722000
_diffrn_oxdiff_digest_frames     
;
0113650b2884e43df017421c4167dcde91054705e49
;
_diffrn_oxdiff_digest_hkl        
;
01b4ffb8ac3eaa001285313ef0e25f8b478bb3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7924
_reflns_number_total             8751
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.43.71a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.71a 64-bit (release 17-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.0897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0807
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O005(H00A,H00B), O007(H00C,H00D), O00F(H00E,H00F), O00N(H00G,H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C017(H017),
 C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q)
2.c Idealised tetrahedral OH refined with riding coordinates:
 O006(H006), O008(H008)
2.d Idealised tetrahedral OH refined as rotating group:
 O00K(H00K)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pt01 Pt 0.16441(2) 0.52732(2) 0.34059(2) 0.00965(6) Uani 1 1 d . . . . .
Pt02 Pt 0.500000 0.500000 1.000000 0.01023(7) Uani 1 2 d S T P . .
Zn03 Zn 0.33856(6) 0.48171(5) 0.66002(4) 0.01110(13) Uani 1 1 d . . . . .
Zn04 Zn 0.000000 0.500000 0.000000 0.01159(17) Uani 1 2 d S T P . .
O005 O 0.6010(4) 1.2999(3) 0.7857(3) 0.0266(9) Uani 1 1 d . . . . .
H00A H 0.632932 1.367218 0.809008 0.040 Uiso 1 1 d G . . . .
H00B H 0.520189 1.291763 0.745860 0.040 Uiso 1 1 d G . . . .
O006 O 0.6138(5) 1.1728(3) 0.8923(3) 0.0364(10) Uani 1 1 d . . . . .
H006 H 0.614844 1.235200 0.895974 0.055 Uiso 1 1 calc R . . . .
O007 O 0.6810(5) 1.1028(3) 0.4768(3) 0.0353(10) Uani 1 1 d . . . . .
H00C H 0.726539 1.152019 0.469598 0.053 Uiso 1 1 d G . . . .
H00D H 0.680321 1.127515 0.532537 0.053 Uiso 1 1 d G . . . .
O008 O -0.1930(4) 0.0392(3) 0.3064(3) 0.0358(11) Uani 1 1 d . . . . .
H008 H -0.124650 0.078376 0.351660 0.054 Uiso 1 1 calc R . . . .
N009 N 0.0701(4) 0.5427(4) 0.1450(3) 0.0174(9) Uani 1 1 d . . . . .
N00A N 0.3997(4) 0.4767(3) 0.7931(3) 0.0154(8) Uani 1 1 d . . . . .
N00B N -0.1357(4) 0.5152(3) 0.3386(3) 0.0171(9) Uani 1 1 d . . . . .
N00C N 0.4047(4) 0.6502(3) 0.7247(3) 0.0176(9) Uani 1 1 d . . . . .
N00D N -0.0067(4) 0.6617(3) 0.0174(3) 0.0177(9) Uani 1 1 d . . . . .
N00E N 0.2785(4) 0.3130(3) 0.5983(3) 0.0176(9) Uani 1 1 d . . . . .
O00F O 0.6801(5) 1.1620(4) 0.6507(4) 0.0400(11) Uani 1 1 d . . . . .
H00E H 0.651866 1.217344 0.682825 0.060 Uiso 1 1 d G . . . .
H00F H 0.628505 1.103333 0.633032 0.060 Uiso 1 1 d G . . . .
N00G N 0.0298(5) 0.8313(4) 0.0758(3) 0.0212(9) Uani 1 1 d . . . . .
N00H N 0.2692(4) 0.4965(3) 0.5297(3) 0.0157(8) Uani 1 1 d . . . . .
N00I N 0.2101(4) 0.5211(4) 1.0078(3) 0.0176(9) Uani 1 1 d . . . . .
N00J N 0.1629(4) 0.1583(3) 0.5041(3) 0.0193(9) Uani 1 1 d . . . . .
O00K O 0.4367(5) 1.0284(3) 0.3454(4) 0.0477(14) Uani 1 1 d . . . . .
H00K H 0.510195 1.056329 0.390487 0.071 Uiso 1 1 calc GR . . . .
C00L C -0.0266(5) 0.5192(4) 0.3401(3) 0.0151(9) Uani 1 1 d . . . . .
N00M N 0.0531(4) 0.0857(3) 0.4301(3) 0.0203(9) Uani 1 1 d . . . . .
O00N O 0.8495(5) 1.2596(3) 0.4613(3) 0.0345(10) Uani 1 1 d . . . . .
H00G H 0.871729 1.309602 0.512574 0.052 Uiso 1 1 d G . . . .
H00H H 0.806930 1.279302 0.418194 0.052 Uiso 1 1 d G . . . .
C00O C 0.4354(4) 0.4866(4) 0.8691(3) 0.0134(9) Uani 1 1 d . . . . .
C00P C 0.1045(5) 0.5395(4) 0.2176(3) 0.0142(9) Uani 1 1 d . . . . .
C00Q C 0.2280(5) 0.5091(4) 0.4614(3) 0.0155(10) Uani 1 1 d . . . . .
N00R N 0.4634(4) 0.5319(3) 0.3431(3) 0.0159(8) Uani 1 1 d . . . . .
N00S N 0.3371(5) 0.7188(4) 0.6915(3) 0.0217(9) Uani 1 1 d . . . . .
N00T N 0.5053(4) 0.8084(3) 0.8206(3) 0.0187(9) Uani 1 1 d . . . . .
N00U N 0.0746(5) 0.9375(4) 0.1306(3) 0.0280(11) Uani 1 1 d . . . . .
C00V C 0.1707(5) 0.2613(4) 0.5255(4) 0.0179(10) Uani 1 1 d . . . . .
H00V H 0.106898 0.292319 0.492332 0.021 Uiso 1 1 calc R . . . .
N00W N 0.3444(4) 0.2402(4) 0.6266(3) 0.0210(9) Uani 1 1 d . . . . .
N00X N -0.1005(5) 0.6942(4) -0.0435(3) 0.0292(11) Uani 1 1 d . . . . .
C00Y C 0.3148(5) 0.5124(4) 1.0050(3) 0.0154(10) Uani 1 1 d . . . . .
C00Z C 0.7450(6) 1.0623(5) 1.0688(4) 0.0260(12) Uani 1 1 d . . . . .
H00Z H 0.744451 0.995399 1.074069 0.031 Uiso 1 1 calc R . . . .
N010 N 0.5944(5) 0.8866(4) 0.9021(3) 0.0218(9) Uani 1 1 d . . . . .
C011 C 0.5038(5) 0.7058(4) 0.8020(4) 0.0194(10) Uani 1 1 d . . . . .
H011 H 0.565852 0.677816 0.839587 0.023 Uiso 1 1 calc R . . . .
C012 C 0.0686(5) 0.7432(4) 0.0880(4) 0.0203(10) Uani 1 1 d . . . . .
H012 H 0.139371 0.741877 0.139994 0.024 Uiso 1 1 calc R . . . .
C013 C -0.2699(6) -0.1348(5) 0.2011(4) 0.0287(13) Uani 1 1 d . . . . .
H013 H -0.351034 -0.116571 0.170206 0.034 Uiso 1 1 calc R . . . .
C014 C -0.1693(5) -0.0589(4) 0.2775(4) 0.0223(11) Uani 1 1 d . . . . .
C015 C -0.0484(5) -0.0860(4) 0.3231(4) 0.0192(10) Uani 1 1 d . . . . .
C016 C 0.3544(5) 0.5329(4) 0.3412(3) 0.0148(10) Uani 1 1 d . . . . .
C017 C 0.3986(5) 0.8131(4) 0.7501(4) 0.0227(11) Uani 1 1 d . . . . .
H017 H 0.372802 0.875713 0.744541 0.027 Uiso 1 1 calc R . . . .
C018 C 0.7502(7) 1.2589(5) 1.0538(5) 0.0354(15) Uani 1 1 d . . . . .
H018 H 0.753036 1.326141 1.049082 0.042 Uiso 1 1 calc R . . . .
C019 C 0.6795(6) 1.1703(4) 0.9773(4) 0.0268(12) Uani 1 1 d . . . . .
C01A C 0.4129(6) 1.2072(5) 0.3899(4) 0.0281(12) Uani 1 1 d . . . . .
H01A H 0.494700 1.226615 0.442003 0.034 Uiso 1 1 calc R . . . .
C01B C 0.0630(5) -0.0098(4) 0.4006(4) 0.0215(11) Uani 1 1 d . . . . .
H01B H 0.142956 -0.030830 0.429361 0.026 Uiso 1 1 calc R . . . .
C01C C -0.2532(6) -0.2356(5) 0.1701(4) 0.0289(13) Uani 1 1 d . . . . .
H01C H -0.322693 -0.286319 0.117589 0.035 Uiso 1 1 calc R . . . .
C01D C -0.0346(6) -0.1903(5) 0.2905(5) 0.0304(13) Uani 1 1 d . . . . .
H01D H 0.045386 -0.209955 0.321043 0.036 Uiso 1 1 calc R . . . .
C01E C 0.6748(5) 1.0703(4) 0.9834(4) 0.0219(11) Uani 1 1 d . . . . .
C01F C 0.2411(5) 1.0729(4) 0.2580(4) 0.0209(11) Uani 1 1 d . . . . .
C01G C 0.2734(6) 0.1476(4) 0.5694(4) 0.0228(11) Uani 1 1 d . . . . .
H01G H 0.294694 0.082954 0.572503 0.027 Uiso 1 1 calc R . . . .
C01H C 0.3444(6) 1.2824(5) 0.3726(5) 0.0331(14) Uani 1 1 d . . . . .
H01H H 0.379883 1.353760 0.411511 0.040 Uiso 1 1 calc R . . . .
C01I C -0.0757(7) 0.7962(5) -0.0058(4) 0.0323(14) Uani 1 1 d . . . . .
H01I H -0.125143 0.839875 -0.032192 0.039 Uiso 1 1 calc R . . . .
C01J C 0.5962(6) 0.9801(4) 0.9029(4) 0.0232(11) Uani 1 1 d . . . . .
H01J H 0.544182 0.990318 0.848640 0.028 Uiso 1 1 calc R . . . .
C01K C 0.1875(6) 0.9636(4) 0.1975(4) 0.0233(11) Uani 1 1 d . . . . .
H01K H 0.237020 0.911815 0.208145 0.028 Uiso 1 1 calc R . . . .
C01L C 0.3649(6) 1.1034(5) 0.3327(4) 0.0285(12) Uani 1 1 d . . . . .
C01M C -0.1359(6) -0.2646(5) 0.2144(5) 0.0318(13) Uani 1 1 d . . . . .
H01M H -0.125520 -0.334770 0.192688 0.038 Uiso 1 1 calc R . . . .
C01N C 0.8165(7) 1.2496(5) 1.1367(5) 0.0381(16) Uani 1 1 d . . . . .
H01N H 0.864272 1.310696 1.189165 0.046 Uiso 1 1 calc R . . . .
C01O C 0.2225(7) 1.2540(5) 0.2976(6) 0.0438(18) Uani 1 1 d . . . . .
H01O H 0.173927 1.305669 0.285556 0.053 Uiso 1 1 calc R . . . .
C01P C 0.1732(7) 1.1510(5) 0.2416(5) 0.0330(14) Uani 1 1 d . . . . .
H01P H 0.090724 1.132213 0.190087 0.040 Uiso 1 1 calc R . . . .
C01Q C 0.8143(7) 1.1513(5) 1.1445(4) 0.0344(14) Uani 1 1 d . . . . .
H01Q H 0.860635 1.145766 1.202100 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 C00L 1.999(5) . ?
Pt01 C00P 1.983(5) . ?
Pt01 C00Q 1.987(5) . ?
Pt01 C016 1.989(5) . ?
Pt02 C00O 1.981(5) 2_667 ?
Pt02 C00O 1.981(5) . ?
Pt02 C00Y 1.996(5) 2_667 ?
Pt02 C00Y 1.997(5) . ?
Zn03 N00A 2.099(4) . ?
Zn03 N00B 2.145(4) 2_566 ?
Zn03 N00C 2.165(4) . ?
Zn03 N00E 2.160(4) . ?
Zn03 N00H 2.114(4) . ?
Zn03 N00R 2.125(4) 2_666 ?
Zn04 N009 2.122(4) . ?
Zn04 N009 2.122(4) 2_565 ?
Zn04 N00D 2.164(4) 2_565 ?
Zn04 N00D 2.164(4) . ?
Zn04 N00I 2.160(4) 2_566 ?
Zn04 N00I 2.160(4) 1_554 ?
O005 H00A 0.8701 . ?
O005 H00B 0.8700 . ?
O006 H006 0.8400 . ?
O006 C019 1.364(8) . ?
O007 H00C 0.8494 . ?
O007 H00D 0.8719 . ?
O008 H008 0.8400 . ?
O008 C014 1.359(7) . ?
N009 C00P 1.147(6) . ?
N00A C00O 1.143(7) . ?
N00B C00L 1.137(7) . ?
N00C N00S 1.378(6) . ?
N00C C011 1.307(7) . ?
N00D N00X 1.388(6) . ?
N00D C012 1.296(7) . ?
N00E C00V 1.304(7) . ?
N00E N00W 1.388(6) . ?
O00F H00E 0.9143 . ?
O00F H00F 0.8379 . ?
N00G N00U 1.397(7) . ?
N00G C012 1.368(7) . ?
N00G C01I 1.355(7) . ?
N00H C00Q 1.142(6) . ?
N00I C00Y 1.133(7) . ?
N00J N00M 1.401(6) . ?
N00J C00V 1.338(7) . ?
N00J C01G 1.373(7) . ?
O00K H00K 0.8400 . ?
O00K C01L 1.367(7) . ?
N00M C01B 1.278(7) . ?
O00N H00G 0.8507 . ?
O00N H00H 0.8489 . ?
N00R C016 1.140(7) . ?
N00S C017 1.306(7) . ?
N00T N010 1.401(6) . ?
N00T C011 1.346(7) . ?
N00T C017 1.364(7) . ?
N00U C01K 1.270(8) . ?
C00V H00V 0.9500 . ?
N00W C01G 1.305(7) . ?
N00X C01I 1.307(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C01E 1.411(8) . ?
C00Z C01Q 1.377(9) . ?
N010 C01J 1.280(7) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C014 1.391(8) . ?
C013 C01C 1.370(8) . ?
C014 C015 1.414(7) . ?
C015 C01B 1.450(7) . ?
C015 C01D 1.406(8) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C019 1.382(9) . ?
C018 C01N 1.374(11) . ?
C019 C01E 1.406(8) . ?
C01A H01A 0.9500 . ?
C01A C01H 1.369(9) . ?
C01A C01L 1.382(8) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01M 1.392(9) . ?
C01D H01D 0.9500 . ?
C01D C01M 1.383(9) . ?
C01E C01J 1.441(8) . ?
C01F C01K 1.459(8) . ?
C01F C01L 1.401(8) . ?
C01F C01P 1.396(8) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01O 1.394(10) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01Q 1.395(10) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.369(9) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00P Pt01 C00L 90.31(19) . . ?
C00P Pt01 C00Q 177.20(19) . . ?
C00P Pt01 C016 90.21(19) . . ?
C00Q Pt01 C00L 91.24(19) . . ?
C00Q Pt01 C016 88.21(18) . . ?
C016 Pt01 C00L 179.0(2) . . ?
C00O Pt02 C00O 180.0 2_667 . ?
C00O Pt02 C00Y 89.27(18) . 2_667 ?
C00O Pt02 C00Y 89.27(18) 2_667 . ?
C00O Pt02 C00Y 90.73(18) . . ?
C00O Pt02 C00Y 90.73(18) 2_667 2_667 ?
C00Y Pt02 C00Y 180.0 2_667 . ?
N00A Zn03 N00B 89.38(16) . 2_566 ?
N00A Zn03 N00C 87.01(17) . . ?
N00A Zn03 N00E 91.77(17) . . ?
N00A Zn03 N00H 175.43(16) . . ?
N00A Zn03 N00R 89.87(16) . 2_666 ?
N00B Zn03 N00C 92.70(16) 2_566 . ?
N00B Zn03 N00E 88.58(17) 2_566 . ?
N00E Zn03 N00C 178.22(16) . . ?
N00H Zn03 N00B 87.47(16) . 2_566 ?
N00H Zn03 N00C 89.83(17) . . ?
N00H Zn03 N00E 91.46(17) . . ?
N00H Zn03 N00R 93.49(16) . 2_666 ?
N00R Zn03 N00B 176.30(17) 2_666 2_566 ?
N00R Zn03 N00C 90.88(16) 2_666 . ?
N00R Zn03 N00E 87.82(16) 2_666 . ?
N009 Zn04 N009 180.0 . 2_565 ?
N009 Zn04 N00D 90.89(17) 2_565 . ?
N009 Zn04 N00D 89.11(17) . . ?
N009 Zn04 N00D 89.11(17) 2_565 2_565 ?
N009 Zn04 N00D 90.89(17) . 2_565 ?
N009 Zn04 N00I 90.99(16) . 2_566 ?
N009 Zn04 N00I 89.01(16) . 1_554 ?
N009 Zn04 N00I 89.01(16) 2_565 2_566 ?
N009 Zn04 N00I 90.99(16) 2_565 1_554 ?
N00D Zn04 N00D 180.0(2) . 2_565 ?
N00I Zn04 N00D 86.81(16) 2_566 . ?
N00I Zn04 N00D 93.19(16) 2_566 2_565 ?
N00I Zn04 N00D 93.19(16) 1_554 . ?
N00I Zn04 N00D 86.81(16) 1_554 2_565 ?
N00I Zn04 N00I 180.0(2) 2_566 1_554 ?
H00A O005 H00B 104.5 . . ?
C019 O006 H006 109.5 . . ?
H00C O007 H00D 106.5 . . ?
C014 O008 H008 109.5 . . ?
C00P N009 Zn04 163.0(4) . . ?
C00O N00A Zn03 171.9(4) . . ?
C00L N00B Zn03 176.3(4) . 2_566 ?
N00S N00C Zn03 123.4(3) . . ?
C011 N00C Zn03 128.9(4) . . ?
C011 N00C N00S 107.6(4) . . ?
N00X N00D Zn04 124.7(3) . . ?
C012 N00D Zn04 126.3(3) . . ?
C012 N00D N00X 108.8(4) . . ?
C00V N00E Zn03 124.7(3) . . ?
C00V N00E N00W 107.5(4) . . ?
N00W N00E Zn03 127.8(3) . . ?
H00E O00F H00F 115.3 . . ?
C012 N00G N00U 132.7(5) . . ?
C01I N00G N00U 122.2(5) . . ?
C01I N00G C012 105.1(5) . . ?
C00Q N00H Zn03 175.9(4) . . ?
C00Y N00I Zn04 167.2(4) . 1_556 ?
C00V N00J N00M 121.1(4) . . ?
C00V N00J C01G 106.0(4) . . ?
C01G N00J N00M 132.8(5) . . ?
C01L O00K H00K 109.5 . . ?
N00B C00L Pt01 178.8(4) . . ?
C01B N00M N00J 118.8(4) . . ?
H00G O00N H00H 109.4 . . ?
N00A C00O Pt02 178.2(4) . . ?
N009 C00P Pt01 177.4(4) . . ?
N00H C00Q Pt01 176.8(4) . . ?
C016 N00R Zn03 175.8(4) . 2_666 ?
C017 N00S N00C 107.0(4) . . ?
C011 N00T N010 123.0(4) . . ?
C011 N00T C017 105.4(4) . . ?
C017 N00T N010 131.3(4) . . ?
C01K N00U N00G 116.7(5) . . ?
N00E C00V N00J 110.2(4) . . ?
N00E C00V H00V 124.9 . . ?
N00J C00V H00V 124.9 . . ?
C01G N00W N00E 107.2(4) . . ?
C01I N00X N00D 105.8(5) . . ?
N00I C00Y Pt02 178.8(5) . . ?
C01E C00Z H00Z 119.9 . . ?
C01Q C00Z H00Z 119.9 . . ?
C01Q C00Z C01E 120.1(6) . . ?
C01J N010 N00T 114.7(5) . . ?
N00C C011 N00T 110.1(5) . . ?
N00C C011 H011 124.9 . . ?
N00T C011 H011 124.9 . . ?
N00D C012 N00G 109.2(5) . . ?
N00D C012 H012 125.4 . . ?
N00G C012 H012 125.4 . . ?
C014 C013 H013 119.7 . . ?
C01C C013 H013 119.7 . . ?
C01C C013 C014 120.6(5) . . ?
O008 C014 C013 118.0(5) . . ?
O008 C014 C015 122.4(5) . . ?
C013 C014 C015 119.6(5) . . ?
C014 C015 C01B 122.5(5) . . ?
C01D C015 C014 118.6(5) . . ?
C01D C015 C01B 118.9(5) . . ?
N00R C016 Pt01 176.6(4) . . ?
N00S C017 N00T 109.9(5) . . ?
N00S C017 H017 125.0 . . ?
N00T C017 H017 125.0 . . ?
C019 C018 H018 120.0 . . ?
C01N C018 H018 120.0 . . ?
C01N C018 C019 120.0(6) . . ?
O006 C019 C018 123.5(6) . . ?
O006 C019 C01E 115.9(5) . . ?
C018 C019 C01E 120.5(6) . . ?
C01H C01A H01A 119.5 . . ?
C01H C01A C01L 121.0(6) . . ?
C01L C01A H01A 119.5 . . ?
N00M C01B C015 119.8(5) . . ?
N00M C01B H01B 120.1 . . ?
C015 C01B H01B 120.1 . . ?
C013 C01C H01C 119.6 . . ?
C013 C01C C01M 120.9(5) . . ?
C01M C01C H01C 119.6 . . ?
C015 C01D H01D 119.6 . . ?
C01M C01D C015 120.9(5) . . ?
C01M C01D H01D 119.6 . . ?
C00Z C01E C01J 122.4(5) . . ?
C019 C01E C00Z 118.6(5) . . ?
C019 C01E C01J 118.9(5) . . ?
C01L C01F C01K 121.1(5) . . ?
C01P C01F C01K 121.1(5) . . ?
C01P C01F C01L 117.8(5) . . ?
N00J C01G H01G 125.4 . . ?
N00W C01G N00J 109.2(5) . . ?
N00W C01G H01G 125.4 . . ?
C01A C01H H01H 120.1 . . ?
C01A C01H C01O 119.8(6) . . ?
C01O C01H H01H 120.1 . . ?
N00G C01I H01I 124.5 . . ?
N00X C01I N00G 111.0(5) . . ?
N00X C01I H01I 124.5 . . ?
N010 C01J C01E 122.1(5) . . ?
N010 C01J H01J 119.0 . . ?
C01E C01J H01J 119.0 . . ?
N00U C01K C01F 120.0(5) . . ?
N00U C01K H01K 120.0 . . ?
C01F C01K H01K 120.0 . . ?
O00K C01L C01A 121.7(6) . . ?
O00K C01L C01F 118.2(5) . . ?
C01A C01L C01F 120.1(5) . . ?
C01C C01M H01M 120.3 . . ?
C01D C01M C01C 119.4(6) . . ?
C01D C01M H01M 120.3 . . ?
C018 C01N H01N 119.7 . . ?
C018 C01N C01Q 120.7(6) . . ?
C01Q C01N H01N 119.7 . . ?
C01H C01O H01O 120.2 . . ?
C01P C01O C01H 119.5(6) . . ?
C01P C01O H01O 120.2 . . ?
C01F C01P H01P 119.1 . . ?
C01O C01P C01F 121.7(6) . . ?
C01O C01P H01P 119.1 . . ?
C00Z C01Q C01N 120.0(6) . . ?
C00Z C01Q H01Q 120.0 . . ?
C01N C01Q H01Q 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
Zn03 N00C N00S C017 175.7(4) . . . . ?
Zn03 N00C C011 N00T -175.9(3) . . . . ?
Zn03 N00E C00V N00J 179.3(3) . . . . ?
Zn03 N00E N00W C01G -179.6(4) . . . . ?
Zn04 N00D N00X C01I 176.2(4) . . . . ?
Zn04 N00D C012 N00G -176.8(3) . . . . ?
O006 C019 C01E C00Z 177.7(5) . . . . ?
O006 C019 C01E C01J -3.6(8) . . . . ?
O008 C014 C015 C01B -4.0(9) . . . . ?
O008 C014 C015 C01D 177.7(5) . . . . ?
N00C N00S C017 N00T 0.4(6) . . . . ?
N00D N00X C01I N00G 0.4(7) . . . . ?
N00E N00W C01G N00J 0.3(6) . . . . ?
N00G N00U C01K C01F -179.9(5) . . . . ?
N00J N00M C01B C015 -179.0(5) . . . . ?
N00M N00J C00V N00E 177.7(5) . . . . ?
N00M N00J C01G N00W -177.2(5) . . . . ?
N00S N00C C011 N00T -0.7(6) . . . . ?
N00T N010 C01J C01E 175.6(5) . . . . ?
N00U N00G C012 N00D 178.7(5) . . . . ?
N00U N00G C01I N00X -178.8(5) . . . . ?
C00V N00E N00W C01G 0.1(6) . . . . ?
C00V N00J N00M C01B 166.0(5) . . . . ?
C00V N00J C01G N00W -0.5(6) . . . . ?
N00W N00E C00V N00J -0.4(6) . . . . ?
N00X N00D C012 N00G -1.2(6) . . . . ?
C00Z C01E C01J N010 -5.7(9) . . . . ?
N010 N00T C011 N00C 175.5(5) . . . . ?
N010 N00T C017 N00S -174.7(5) . . . . ?
C011 N00C N00S C017 0.2(6) . . . . ?
C011 N00T N010 C01J 170.1(5) . . . . ?
C011 N00T C017 N00S -0.8(6) . . . . ?
C012 N00D N00X C01I 0.5(7) . . . . ?
C012 N00G N00U C01K 14.6(9) . . . . ?
C012 N00G C01I N00X -1.1(7) . . . . ?
C013 C014 C015 C01B 177.3(6) . . . . ?
C013 C014 C015 C01D -1.0(8) . . . . ?
C013 C01C C01M C01D -0.5(10) . . . . ?
C014 C013 C01C C01M 0.4(10) . . . . ?
C014 C015 C01B N00M 0.4(8) . . . . ?
C014 C015 C01D C01M 1.0(9) . . . . ?
C015 C01D C01M C01C -0.3(10) . . . . ?
C017 N00T N010 C01J -16.9(8) . . . . ?
C017 N00T C011 N00C 0.9(6) . . . . ?
C018 C019 C01E C00Z -0.7(8) . . . . ?
C018 C019 C01E C01J 178.0(5) . . . . ?
C018 C01N C01Q C00Z -0.1(10) . . . . ?
C019 C018 C01N C01Q 0.6(10) . . . . ?
C019 C01E C01J N010 175.7(5) . . . . ?
C01A C01H C01O C01P -0.6(12) . . . . ?
C01B C015 C01D C01M -177.4(6) . . . . ?
C01C C013 C014 O008 -178.4(6) . . . . ?
C01C C013 C014 C015 0.3(9) . . . . ?
C01D C015 C01B N00M 178.7(5) . . . . ?
C01E C00Z C01Q C01N -0.7(9) . . . . ?
C01G N00J N00M C01B -17.7(9) . . . . ?
C01G N00J C00V N00E 0.6(6) . . . . ?
C01H C01A C01L O00K 175.5(6) . . . . ?
C01H C01A C01L C01F -3.0(10) . . . . ?
C01H C01O C01P C01F 0.9(12) . . . . ?
C01I N00G N00U C01K -168.5(6) . . . . ?
C01I N00G C012 N00D 1.4(6) . . . . ?
C01K C01F C01L O00K 2.3(9) . . . . ?
C01K C01F C01L C01A -179.1(6) . . . . ?
C01K C01F C01P C01O -179.8(7) . . . . ?
C01L C01A C01H C01O 1.7(11) . . . . ?
C01L C01F C01K N00U 179.5(6) . . . . ?
C01L C01F C01P C01O -2.1(10) . . . . ?
C01N C018 C019 O006 -178.4(6) . . . . ?
C01N C018 C019 C01E -0.1(9) . . . . ?
C01P C01F C01K N00U -2.8(9) . . . . ?
C01P C01F C01L O00K -175.5(6) . . . . ?
C01P C01F C01L C01A 3.1(9) . . . . ?
C01Q C00Z C01E C019 1.1(8) . . . . ?
C01Q C00Z C01E C01J -177.5(6) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.200
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# 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_vg372tga_204k
_database_code_depnum_ccdc_archive 'CCDC 2299138'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C36 H30 Fe2 N24 O4 Pt2)'
_chemical_formula_sum            'C18 H15 Fe N12 O2 Pt'
_chemical_formula_weight         682.36
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.250(2)
_cell_length_b                   7.3249(14)
_cell_length_c                   23.717(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2475.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2183
_cell_measurement_temperature    204.00(10)
_cell_measurement_theta_max      27.1320
_cell_measurement_theta_min      3.5500
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    6.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11639
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.977
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      204.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  24.00   1.00    7.50    --   20.88 -57.00  30.00   72
  2  ω     10.00  83.00   1.00    7.50    --   20.88  57.00-150.00   73
  3  ω    -43.00  41.00   1.00    7.50    --   20.88 -57.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0888242000
_diffrn_orient_matrix_UB_12      -0.0024579000
_diffrn_orient_matrix_UB_13      -0.0195368000
_diffrn_orient_matrix_UB_21      0.0048692000
_diffrn_orient_matrix_UB_22      0.0297163000
_diffrn_orient_matrix_UB_23      -0.0044053000
_diffrn_orient_matrix_UB_31      0.0386257000
_diffrn_orient_matrix_UB_32      0.0018565000
_diffrn_orient_matrix_UB_33      0.0455431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2593
_reflns_number_total             3473
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.802
_refine_diff_density_min         -2.645
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0837
_refine_ls_restrained_S_all      1.086
_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)+(0.0669P)²+46.0653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained planarity
 N7, N8, C10, C11
 with sigma of 0.02
 O1, C6, C7, C8, C9
 with sigma of 0.002
 N3, N4, N5, C3, C4, H4
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
O1 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
N7 \\sim N8 \\sim N9 \\sim C10 \\sim C11: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
O2 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
N3 \\sim N4 \\sim N5 \\sim C3 \\sim C4: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
C5 \\sim N6: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: O1(0.5) O2(0.5) N4(0.5) N5(0.5) N6(0.5) N10(0.5) H10(0.5) H3(0.5)
 C4(0.5) H4(0.5) H5B(0.5) H5A(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5)
 H9(0.5) H12B(0.5) H12A(0.5) C13(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5B,H5A), C12(H12B,H12A)
5.b Aromatic/amide H refined with riding coordinates:
 N10(H10), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10A), C11(H11),
 C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.88487(4) 0.7500 0.72955(3) 0.0222(2) Uani 1 2 d S T P . .
Fe1 Fe 0.63347(14) 0.2500 0.74184(10) 0.0202(5) Uani 1 2 d S T P C .
O1 O 0.8512(13) 0.1900(17) 0.4395(8) 0.049(3) Uani 0.5 1 d . U . A -1
O2 O 0.9366(14) 0.372(3) 1.0293(8) 0.052(3) Uani 0.5 1 d . U . B -1
N1 N 0.7318(7) 0.4431(14) 0.7276(4) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.5392(7) 0.0551(15) 0.7569(5) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.5951(10) 0.2500 0.6601(7) 0.044(3) Uani 1 2 d S TU P . .
N4 N 0.5088(13) 0.1828(11) 0.6365(9) 0.044(3) Uani 0.5 1 d . U . C -1
N5 N 0.6114(14) 0.1888(13) 0.5683(9) 0.044(3) Uani 0.5 1 d . U . C -1
N6 N 0.6414(14) 0.180(3) 0.5101(10) 0.044(4) Uani 0.5 1 d . U . C -1
N7 N 0.6655(10) 0.2500 0.8263(6) 0.0365(19) Uani 1 2 d S TU P . .
N8 N 0.5992(9) 0.2500 0.8669(7) 0.0366(19) Uani 1 2 d S TU P C .
N9 N 0.7317(10) 0.2500 0.9093(6) 0.0371(19) Uani 1 2 d S TU P . .
N10 N 0.8049(13) 0.306(3) 0.9461(9) 0.036(6) Uani 0.5 1 d . . . C -1
H10 H 0.8545 0.3651 0.9365 0.043 Uiso 0.5 1 calc R . . C -1
C1 C 0.7881(8) 0.5603(17) 0.7262(5) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.4842(8) -0.0557(18) 0.7622(5) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.6569(14) 0.2500 0.6143(8) 0.044(3) Uani 1 2 d S TU P C .
H3 H 0.7194 0.2864 0.6155 0.052 Uiso 0.5 1 calc R . . D -1
C4 C 0.5202(17) 0.1473(13) 0.5818(11) 0.044(3) Uani 0.5 1 d . U . C -1
H4 H 0.4747 0.1026 0.5573 0.053 Uiso 0.5 1 calc R . . C -1
C5 C 0.7191(13) 0.2500 0.5013(9) 0.044(4) Uani 1 2 d S TU P . .
H5B H 0.7630 0.1917 0.5269 0.053 Uiso 0.5 1 calc R . . C -1
H5A H 0.7144 0.3765 0.5130 0.053 Uiso 0.5 1 calc R . . C -1
C6 C 0.7626(14) 0.2500 0.4462(9) 0.049(3) Uani 1 2 d S TU P A .
C7 C 0.7248(19) 0.316(2) 0.3927(12) 0.049(3) Uani 0.5 1 d . U . A -1
H7 H 0.6661 0.3649 0.3846 0.059 Uiso 0.5 1 calc R . . A -1
C8 C 0.8034(17) 0.285(3) 0.3562(11) 0.049(3) Uani 0.5 1 d . U . A -1
H8 H 0.8042 0.3120 0.3179 0.059 Uiso 0.5 1 calc R . . A -1
C9 C 0.8741(17) 0.213(3) 0.3839(11) 0.049(3) Uani 0.5 1 d . U . A -1
H9 H 0.9316 0.1827 0.3680 0.059 Uiso 0.5 1 calc R . . A -1
C10 C 0.7484(12) 0.2500 0.8509(8) 0.037(2) Uani 1 2 d S TU P C .
H10A H 0.8065 0.2500 0.8330 0.044 Uiso 1 2 calc RS T P . .
C11 C 0.6398(11) 0.2500 0.9152(8) 0.036(2) Uani 1 2 d S TU P C .
H11 H 0.6086 0.2500 0.9497 0.044 Uiso 1 2 calc RS T P . .
C12 C 0.7839(16) 0.2500 0.9980(9) 0.049(6) Uani 1 2 d S T P . .
H12B H 0.7731 0.1193 0.9969 0.058 Uiso 0.5 1 calc R . . C -1
H12A H 0.7254 0.3074 1.0092 0.058 Uiso 0.5 1 calc R . . C -1
C13 C 0.8539(19) 0.288(5) 1.0413(11) 0.052(3) Uani 0.5 1 d . U . B -1
C14 C 0.8467(17) 0.2500 1.0969(9) 0.053(3) Uani 1 2 d S TU P . .
H14 H 0.7956 0.1961 1.1148 0.063 Uiso 0.5 1 calc R . . C -1
C15 C 0.928(2) 0.306(4) 1.1223(12) 0.053(3) Uani 0.5 1 d . U . B -1
H15 H 0.9426 0.3028 1.1606 0.063 Uiso 0.5 1 calc R . . B -1
C16 C 0.981(2) 0.364(5) 1.0809(12) 0.052(3) Uani 0.5 1 d . U . B -1
H16 H 1.0440 0.3964 1.0858 0.063 Uiso 0.5 1 calc R . . B -1


_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 1.959(12) 7_575 ?
Pt1 C1 1.959(13) . ?
Pt1 C2 2.017(13) 4_556 ?
Pt1 C2 2.017(13) 6_667 ?
Fe1 N1 2.019(11) . ?
Fe1 N1 2.019(11) 7_565 ?
Fe1 N2 1.993(11) . ?
Fe1 N2 1.993(11) 7_565 ?
Fe1 N3 2.015(16) . ?
Fe1 N7 2.055(15) . ?
O1 C6 1.35(2) . ?
O1 C9 1.37(3) . ?
O2 C13 1.36(3) . ?
O2 C16 1.38(3) . ?
N1 C1 1.175(16) . ?
N2 C2 1.135(16) . ?
N3 N4 1.44(2) . ?
N3 C3 1.40(3) . ?
N4 C4 1.33(3) . ?
N5 N6 1.45(3) . ?
N5 C3 1.35(3) . ?
N5 C4 1.37(3) . ?
N6 C5 1.24(3) . ?
N7 N8 1.348(19) . ?
N7 C10 1.32(2) . ?
N8 C11 1.28(2) . ?
N9 N10 1.42(2) . ?
N9 C10 1.41(2) . ?
N9 C11 1.32(2) . ?
N10 H10 0.8600 . ?
N10 C12 1.33(3) . ?
C2 Pt1 2.017(13) 6_547 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 C6 1.45(3) . ?
C6 C7 1.46(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.43(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.31(3) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 C13 1.46(3) . ?
C13 C14 1.35(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.37(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.31(4) . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 90.3(6) 7_575 . ?
C1 Pt1 C2 89.9(5) 7_575 6_667 ?
C1 Pt1 C2 176.8(5) . 6_667 ?
C1 Pt1 C2 176.8(5) 7_575 4_556 ?
C1 Pt1 C2 89.9(5) . 4_556 ?
C2 Pt1 C2 89.8(7) 6_667 4_556 ?
N1 Fe1 N1 88.9(5) . 7_565 ?
N1 Fe1 N7 90.5(4) 7_565 . ?
N1 Fe1 N7 90.5(4) . . ?
N2 Fe1 N1 178.4(4) 7_565 7_565 ?
N2 Fe1 N1 178.4(4) . . ?
N2 Fe1 N1 89.8(4) . 7_565 ?
N2 Fe1 N1 89.8(4) 7_565 . ?
N2 Fe1 N2 91.5(6) . 7_565 ?
N2 Fe1 N3 89.4(5) . . ?
N2 Fe1 N3 89.4(4) 7_565 . ?
N2 Fe1 N7 88.5(4) 7_565 . ?
N2 Fe1 N7 88.5(4) . . ?
N3 Fe1 N1 91.6(4) . 7_565 ?
N3 Fe1 N1 91.6(4) . . ?
N3 Fe1 N7 177.1(6) . . ?
C6 O1 C9 107.2(19) . . ?
C13 O2 C16 101(2) . . ?
C1 N1 Fe1 171.9(10) . . ?
C2 N2 Fe1 175.9(11) . . ?
N4 N3 Fe1 127.3(13) . . ?
C3 N3 Fe1 125.2(11) . . ?
C3 N3 N4 103.7(14) . . ?
C4 N4 N3 109.9(19) . . ?
C3 N5 N6 130(2) . . ?
C3 N5 C4 110(2) . . ?
C4 N5 N6 119(2) . . ?
C5 N6 N5 114(2) . . ?
N8 N7 Fe1 122.7(11) . . ?
C10 N7 Fe1 129.0(12) . . ?
C10 N7 N8 108.3(15) . . ?
C11 N8 N7 108.7(14) . . ?
C10 N9 N10 118.8(14) . . ?
C11 N9 N10 131.6(15) . . ?
C11 N9 C10 105.9(15) . . ?
N9 N10 H10 125.8 . . ?
C12 N10 N9 108.4(17) . . ?
C12 N10 H10 125.8 . . ?
N1 C1 Pt1 175.6(10) . . ?
N2 C2 Pt1 178.9(12) . 6_547 ?
N3 C3 H3 125.5 . . ?
N5 C3 N3 109.0(17) . . ?
N5 C3 H3 125.5 . . ?
N4 C4 N5 107(2) . . ?
N4 C4 H4 126.3 . . ?
N5 C4 H4 126.3 . . ?
N6 C5 H5B 106.8 . . ?
N6 C5 H5A 106.8 . . ?
N6 C5 C6 122(2) . . ?
H5B C5 H5A 106.6 . . ?
C6 C5 H5B 106.8 . . ?
C6 C5 H5A 106.8 . . ?
O1 C6 C5 120.5(18) . . ?
O1 C6 C7 111(2) . . ?
C5 C6 C7 128.8(19) . . ?
C6 C7 H7 129.7 . . ?
C8 C7 C6 101(2) . . ?
C8 C7 H7 129.7 . . ?
C7 C8 H8 124.4 . . ?
C9 C8 C7 111(2) . . ?
C9 C8 H8 124.4 . . ?
O1 C9 H9 124.8 . . ?
C8 C9 O1 110(2) . . ?
C8 C9 H9 124.8 . . ?
N7 C10 N9 106.5(14) . . ?
N7 C10 H10A 126.8 . . ?
N9 C10 H10A 126.8 . . ?
N8 C11 N9 110.6(16) . . ?
N8 C11 H11 124.7 . . ?
N9 C11 H11 124.7 . . ?
N10 C12 H12B 108.3 . . ?
N10 C12 H12A 108.3 . . ?
N10 C12 C13 116(2) . . ?
H12B C12 H12A 107.4 . . ?
C13 C12 H12B 108.3 . . ?
C13 C12 H12A 108.3 . . ?
O2 C13 C12 122(2) . . ?
C14 C13 O2 111(2) . . ?
C14 C13 C12 127(2) . . ?
C13 C14 H14 126.1 . . ?
C13 C14 C15 108(2) . . ?
C15 C14 H14 126.1 . . ?
C14 C15 H15 127.5 . . ?
C16 C15 C14 105(3) . . ?
C16 C15 H15 127.5 . . ?
O2 C16 H16 122.9 . . ?
C15 C16 O2 114(3) . . ?
C15 C16 H16 122.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.317 0.500 206.0 72.6 'Water molecules'
2 0.500 -0.733 1.000 206.0 72.6 ?


_olex2_date_sample_data_collection 2019-05-22
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.852
####################################################################### 
# 
# 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_vg372g_240k
_database_code_depnum_ccdc_archive 'CCDC 2299139'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C36 H30 Fe2 N24 O4 Pt2)'
_chemical_formula_sum            'C18 H15 Fe N12 O2 Pt'
_chemical_formula_weight         682.36
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.3777(16)
_cell_length_b                   7.5227(7)
_cell_length_c                   23.891(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2584.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      24.2230
_cell_measurement_theta_min      3.4860
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    6.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14380
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.951
_diffrn_reflns_theta_min         3.307
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  37.00   1.00   15.00    --   15.83 -57.00-120.00   90
  2  ω    -53.00  37.00   1.00   15.00    --   15.83 -57.00   0.00   90
  3  ω     -6.00  85.00   1.00   15.00    --   15.83  57.00 150.00   91
  4  ω     -6.00  19.00   1.00   15.00    --   15.83  57.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0601421000
_diffrn_orient_matrix_UB_12      0.0096524000
_diffrn_orient_matrix_UB_13      -0.0344792000
_diffrn_orient_matrix_UB_21      -0.0157597000
_diffrn_orient_matrix_UB_22      -0.0245584000
_diffrn_orient_matrix_UB_23      -0.0264311000
_diffrn_orient_matrix_UB_31      -0.0708494000
_diffrn_orient_matrix_UB_32      0.0136355000
_diffrn_orient_matrix_UB_33      -0.0233495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1951
_reflns_number_total             3015
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         11.993
_refine_diff_density_min         -7.978
_refine_diff_density_rms         0.456
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.1249
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+493.4785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3085
_refine_ls_wR_factor_ref         0.3313
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 Pt1-C2
 1.98 with sigma of 0.02
3. Restrained planarity
 N7, N8, C10, C11
 with sigma of 0.02
 O1, C6, C7, C8, C9
 with sigma of 0.002
 N3, N4, N5, C3, C4, H4
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
O1 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
N7 \\sim N8 \\sim N9 \\sim C10 \\sim C11: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
O2 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
N3 \\sim N4 \\sim N5 \\sim C3 \\sim C4: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
C5 \\sim N6: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
N1: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C1 \\sim C2: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Fixed Sof: O1(0.5) O2(0.5) N4(0.5) N5(0.5) N6(0.5) N10(0.5) H10(0.5) H3(0.5)
 C4(0.5) H4(0.5) H5A(0.5) H5B(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5)
 H9(0.5) H12A(0.5) H12B(0.5) C13(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16(0.5)
 Fixed U11: N1(0.038) C1(0.035) C2(0.035) N2(0.038)
 Fixed U12: C1(0.006)
 Fixed U22: N1(0.038) C1(0.035) C2(0.035) N2(0.038)
 Fixed U23: C1(0.0056)
 Fixed U33: N1(0.038) C1(0.02621)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 N10(H10), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10A), C11(H11),
 C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.88172(10) 0.7500 0.72907(6) 0.0193(4) Uani 1 2 d DS T P . .
Fe1 Fe 0.6308(3) 0.2500 0.7386(2) 0.0209(12) Uani 1 2 d S T P C .
O1 O 0.842(3) 0.193(3) 0.4375(16) 0.061(7) Uani 0.5 1 d . U . A -1
O2 O 0.937(3) 0.382(6) 1.0308(17) 0.046(6) Uani 0.5 1 d . U . B -1
N1 N 0.7330(18) 0.450(4) 0.7224(10) 0.038 Uani 1 1 d . U . . .
N3 N 0.5907(18) 0.2500 0.6513(12) 0.040(5) Uani 1 2 d S TU P . .
N4 N 0.508(2) 0.1742(16) 0.6279(14) 0.040(5) Uani 0.5 1 d . U . C -1
N5 N 0.605(3) 0.183(2) 0.5624(16) 0.040(5) Uani 0.5 1 d . U . C -1
N6 N 0.639(3) 0.172(7) 0.5049(19) 0.039(8) Uani 0.5 1 d . U . C -1
N7 N 0.664(2) 0.2500 0.8270(15) 0.042(4) Uani 1 2 d S TU P . .
N8 N 0.600(2) 0.2500 0.8678(14) 0.042(4) Uani 1 2 d S TU P C .
N9 N 0.735(2) 0.2500 0.9095(15) 0.042(4) Uani 1 2 d S TU P . .
N10 N 0.805(3) 0.315(6) 0.9485(16) 0.035(13) Uani 0.5 1 d . . . C -1
H10 H 0.8498 0.3849 0.9404 0.042 Uiso 0.5 1 calc R . . C -1
C1 C 0.784(2) 0.560(4) 0.7211(11) 0.032 Uani 1 1 d . U . . .
C3 C 0.647(2) 0.2500 0.6069(16) 0.040(5) Uani 1 2 d S TU P C .
H3 H 0.7085 0.2912 0.6072 0.048 Uiso 0.5 1 calc R . . D -1
C4 C 0.518(3) 0.1367(19) 0.5764(18) 0.040(5) Uani 0.5 1 d . U . C -1
H4 H 0.4732 0.0867 0.5530 0.048 Uiso 0.5 1 calc R . . C -1
C5 C 0.720(3) 0.2500 0.4955(17) 0.039(8) Uani 1 2 d S TU P . .
H5A H 0.7650 0.1950 0.5200 0.046 Uiso 0.5 1 calc R . . C -1
H5B H 0.7137 0.3730 0.5072 0.046 Uiso 0.5 1 calc R . . C -1
C6 C 0.757(3) 0.2500 0.4411(18) 0.061(7) Uani 1 2 d S TU P A .
C7 C 0.731(3) 0.308(3) 0.389(2) 0.061(7) Uani 0.5 1 d . U . A -1
H7 H 0.6729 0.3557 0.3799 0.073 Uiso 0.5 1 calc R . . A -1
C8 C 0.803(4) 0.285(5) 0.353(2) 0.061(7) Uani 0.5 1 d . U . A -1
H8 H 0.8050 0.3126 0.3151 0.073 Uiso 0.5 1 calc R . . A -1
C9 C 0.869(4) 0.217(4) 0.382(2) 0.061(7) Uani 0.5 1 d . U . A -1
H9 H 0.9271 0.1866 0.3680 0.073 Uiso 0.5 1 calc R . . A -1
C10 C 0.746(3) 0.2500 0.8537(18) 0.042(4) Uani 1 2 d S TU P C .
H10A H 0.8037 0.2500 0.8358 0.050 Uiso 1 2 calc RS T P . .
C11 C 0.638(3) 0.2500 0.9164(18) 0.042(4) Uani 1 2 d S TU P C .
H11 H 0.6063 0.2500 0.9504 0.050 Uiso 1 2 calc RS T P . .
C12 C 0.787(3) 0.2500 0.9974(15) 0.041(12) Uani 1 2 d S T P . .
H12A H 0.7825 0.1219 0.9936 0.049 Uiso 0.5 1 calc R . . C -1
H12B H 0.7269 0.2933 1.0091 0.049 Uiso 0.5 1 calc R . . C -1
C13 C 0.853(4) 0.287(9) 1.042(2) 0.046(6) Uani 0.5 1 d . U . B -1
C14 C 0.850(4) 0.2500 1.095(2) 0.046(6) Uani 1 2 d S TU P . .
H14 H 0.8013 0.1946 1.1137 0.055 Uiso 0.5 1 calc R . . C -1
C15 C 0.932(4) 0.306(8) 1.121(3) 0.046(6) Uani 0.5 1 d . U . B -1
H15 H 0.9483 0.2960 1.1582 0.055 Uiso 0.5 1 calc R . . B -1
C16 C 0.981(5) 0.373(9) 1.082(3) 0.046(6) Uani 0.5 1 d . U . B -1
H16 H 1.0412 0.4124 1.0873 0.055 Uiso 0.5 1 calc R . . B -1
C2 C 0.9775(17) 0.936(3) 0.7371(10) 0.031(4) Uani 1 1 d D U . . .
N2 N 1.0331(19) 1.051(4) 0.7442(11) 0.041(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.01(3) . ?
Pt1 C1 2.01(3) 7_575 ?
Pt1 C2 1.974(17) 7_575 ?
Pt1 C2 1.974(17) . ?
Fe1 N1 2.14(2) 7_565 ?
Fe1 N1 2.14(2) . ?
Fe1 N3 2.16(3) . ?
Fe1 N7 2.16(4) . ?
Fe1 N2 2.09(3) 4_466 ?
Fe1 N2 2.09(3) 6_547 ?
O1 C6 1.29(5) . ?
O1 C9 1.39(6) . ?
O2 C13 1.43(7) . ?
O2 C16 1.37(7) . ?
N1 C1 1.11(4) . ?
N3 N4 1.44(3) . ?
N3 C3 1.34(5) . ?
N4 C4 1.27(5) . ?
N5 N6 1.47(6) . ?
N5 C3 1.33(4) . ?
N5 C4 1.34(5) . ?
N6 C5 1.31(6) . ?
N7 N8 1.34(5) . ?
N7 C10 1.35(5) . ?
N8 C11 1.28(5) . ?
N9 N10 1.45(5) . ?
N9 C10 1.34(5) . ?
N9 C11 1.41(5) . ?
N10 H10 0.8600 . ?
N10 C12 1.29(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.41(6) . ?
C6 C7 1.37(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.37(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.28(7) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.44(7) . ?
C13 C14 1.31(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.39(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.26(9) . ?
C16 H16 0.9300 . ?
C2 N2 1.19(3) . ?
N2 Fe1 2.09(3) 6_667 ?

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 90.6(17) . 7_575 ?
C2 Pt1 C1 179.8(12) . . ?
C2 Pt1 C1 89.5(12) 7_575 . ?
C2 Pt1 C1 179.8(12) 7_575 7_575 ?
C2 Pt1 C1 89.5(12) . 7_575 ?
C2 Pt1 C2 90.5(18) . 7_575 ?
N1 Fe1 N1 89.4(16) 7_565 . ?
N1 Fe1 N3 90.5(8) 7_565 . ?
N1 Fe1 N3 90.5(8) . . ?
N1 Fe1 N7 91.5(9) . . ?
N1 Fe1 N7 91.5(9) 7_565 . ?
N3 Fe1 N7 177.2(12) . . ?
N2 Fe1 N1 178.6(11) 4_466 7_565 ?
N2 Fe1 N1 89.7(11) 4_466 . ?
N2 Fe1 N1 89.7(10) 6_547 7_565 ?
N2 Fe1 N1 178.6(11) 6_547 . ?
N2 Fe1 N3 90.6(9) 6_547 . ?
N2 Fe1 N3 90.6(9) 4_466 . ?
N2 Fe1 N7 87.5(10) 4_466 . ?
N2 Fe1 N7 87.5(10) 6_547 . ?
N2 Fe1 N2 91.3(16) 6_547 4_466 ?
C6 O1 C9 107(4) . . ?
C16 O2 C13 102(5) . . ?
C1 N1 Fe1 171(3) . . ?
N4 N3 Fe1 127(2) . . ?
C3 N3 Fe1 127.0(18) . . ?
C3 N3 N4 101(2) . . ?
C4 N4 N3 112(3) . . ?
C3 N5 N6 128(4) . . ?
C3 N5 C4 109(4) . . ?
C4 N5 N6 122(4) . . ?
C5 N6 N5 116(4) . . ?
N8 N7 Fe1 124(3) . . ?
N8 N7 C10 105(3) . . ?
C10 N7 Fe1 131(3) . . ?
C11 N8 N7 112(3) . . ?
C10 N9 N10 124(3) . . ?
C10 N9 C11 104(3) . . ?
C11 N9 N10 127(3) . . ?
N9 N10 H10 125.6 . . ?
C12 N10 N9 109(4) . . ?
C12 N10 H10 125.6 . . ?
N1 C1 Pt1 172(3) . . ?
N3 C3 H3 124.7 . . ?
N5 C3 N3 111(3) . . ?
N5 C3 H3 124.7 . . ?
N4 C4 N5 107(3) . . ?
N4 C4 H4 126.6 . . ?
N5 C4 H4 126.6 . . ?
N6 C5 H5A 107.4 . . ?
N6 C5 H5B 107.4 . . ?
N6 C5 C6 120(4) . . ?
H5A C5 H5B 107.0 . . ?
C6 C5 H5A 107.4 . . ?
C6 C5 H5B 107.4 . . ?
O1 C6 C5 115(4) . . ?
O1 C6 C7 108(4) . . ?
C7 C6 C5 137(4) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 C6 109(4) . . ?
C8 C7 H7 125.7 . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 106(5) . . ?
C9 C8 H8 127.1 . . ?
O1 C9 H9 124.4 . . ?
C8 C9 O1 111(5) . . ?
C8 C9 H9 124.4 . . ?
N7 C10 H10A 124.4 . . ?
N9 C10 N7 111(4) . . ?
N9 C10 H10A 124.4 . . ?
N8 C11 N9 108(4) . . ?
N8 C11 H11 125.9 . . ?
N9 C11 H11 125.9 . . ?
N10 C12 H12A 107.8 . . ?
N10 C12 H12B 107.8 . . ?
N10 C12 C13 118(4) . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 H12A 107.8 . . ?
C13 C12 H12B 107.8 . . ?
O2 C13 C12 121(5) . . ?
C14 C13 O2 108(5) . . ?
C14 C13 C12 131(5) . . ?
C13 C14 H14 125.0 . . ?
C13 C14 C15 110(5) . . ?
C15 C14 H14 125.0 . . ?
C14 C15 H15 127.3 . . ?
C16 C15 C14 105(6) . . ?
C16 C15 H15 127.3 . . ?
O2 C16 H16 122.6 . . ?
C15 C16 O2 115(6) . . ?
C15 C16 H16 122.6 . . ?
N2 C2 Pt1 177(2) . . ?
C2 N2 Fe1 177(2) . 6_667 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.638 0.500 226.0 77.9 ?
2 0.500 -0.061 0.000 226.0 77.9 ?


_olex2_date_sample_data_collection 2019-02-20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.809
_oxdiff_exptl_absorpt_empirical_full_min 0.476
