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

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

data_hs32
_database_code_depnum_ccdc_archive 'CCDC 2234482'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 Fe N9 O4 Pt'
_chemical_formula_sum            'C23 H23 Fe N9 O4 Pt'
_chemical_formula_weight         740.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Fe Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   15.1269(3)
_cell_length_b                   10.50172(17)
_cell_length_c                   16.1559(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.4247(19)
_cell_angle_gamma                90
_cell_volume                     2515.64(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13646
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1160
_cell_measurement_theta_min      3.1430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79563
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.314
_diffrn_reflns_theta_min         2.377
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  41.00   1.00    2.23    --   12.41 -78.00 -92.00  102
  2  ω    -16.00  68.00   1.00    2.23    --   12.41  78.00  32.00   84
  3  ω     18.00  59.00   1.00    2.23    --   12.41-114.00-171.00   41
  4  ω     10.00  82.00   1.00    2.23    --   12.41  38.00-180.00   72
  5  ω    -93.00 -57.00   1.00    2.23    --  -13.35-178.00   0.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0112673000
_diffrn_orient_matrix_UB_12      -0.0494316000
_diffrn_orient_matrix_UB_13      -0.0259893000
_diffrn_orient_matrix_UB_21      -0.0279630000
_diffrn_orient_matrix_UB_22      0.0283095000
_diffrn_orient_matrix_UB_23      -0.0356736000
_diffrn_orient_matrix_UB_31      0.0371423000
_diffrn_orient_matrix_UB_32      0.0363090000
_diffrn_orient_matrix_UB_33      -0.0075694000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5890
_reflns_number_total             6758
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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         0.706
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+0.7783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0487
_refine_special_details          ?
_olex2_refinement_description    
;
The NH and OH were located in a difference map but placed at calculated positions for the refinement.

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) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C14(H14), N22(H22), C17(H17), C11(H11), C30(H30), C8(H8),
 C28(H28), C33(H33), C15(H15), C26(H26), C29(H29), C25(H25), C31(H31), C16(H16),
  C32(H32), C10(H10), C27(H27), C9(H9)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.69629(2) 0.72427(2) 0.64314(2) 0.01032(4) Uani 1 1 d . . . . .
Fe1 Fe 0.83890(3) 0.32749(4) 0.90943(3) 0.01773(9) Uani 1 1 d . . . . .
O1 O 0.77283(13) 0.79650(18) 0.56975(13) 0.0168(4) Uani 1 1 d . . . . .
H1 H 0.740663 0.837559 0.530331 0.025 Uiso 1 1 calc GR . . . .
O19 O 0.63152(13) 0.62513(16) 0.72389(12) 0.0148(4) Uani 1 1 d . . . . .
N13 N 0.79386(16) 0.77300(19) 0.74512(15) 0.0128(5) Uani 1 1 d . . . . .
N1 N 0.75367(16) 0.5486(2) 0.63302(15) 0.0166(5) Uani 1 1 d . . . . .
N7 N 0.59845(15) 0.6842(2) 0.53912(15) 0.0123(5) Uani 1 1 d . . . . .
O20 O 0.49935(15) 0.72792(19) 0.71208(16) 0.0288(6) Uani 1 1 d . . . . .
N4 N 0.63629(16) 0.8966(2) 0.65169(17) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.82823(17) 0.5504(2) 0.61572(15) 0.0166(5) Uani 1 1 d . . . . .
C12 C 0.5172(2) 0.7412(3) 0.5274(2) 0.0196(6) Uani 1 1 d . . . . .
H12 H 0.505650 0.801512 0.567845 0.024 Uiso 1 1 calc R . . . .
O23 O 0.67356(13) 0.59489(17) 0.92997(13) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.7763(2) 0.7712(2) 0.82381(19) 0.0171(6) Uani 1 1 d . . . . .
H18 H 0.719227 0.741666 0.831786 0.021 Uiso 1 1 calc R . . . .
N5 N 0.68410(17) 0.9857(2) 0.67681(18) 0.0237(6) Uani 1 1 d . . . . .
C14 C 0.8748(2) 0.8138(3) 0.7338(2) 0.0205(6) Uani 1 1 d . . . . .
H14 H 0.887683 0.813413 0.678573 0.025 Uiso 1 1 calc R . . . .
N22 N 0.59167(15) 0.4574(2) 0.83972(15) 0.0153(5) Uani 1 1 d . . . . .
H22 H 0.585763 0.379699 0.818929 0.018 Uiso 1 1 calc R . . . .
N3 N 0.89824(18) 0.5440(2) 0.59862(19) 0.0279(6) Uani 1 1 d . . . . .
C20 C 0.55353(19) 0.6455(2) 0.74164(18) 0.0146(6) Uani 1 1 d . . . . .
C17 C 0.8390(2) 0.8111(3) 0.8930(2) 0.0199(6) Uani 1 1 d . . . . .
H17 H 0.825557 0.807684 0.947971 0.024 Uiso 1 1 calc R . . . .
C11 C 0.4502(2) 0.7143(3) 0.4584(2) 0.0236(7) Uani 1 1 d . . . . .
H11 H 0.393172 0.755185 0.451775 0.028 Uiso 1 1 calc R . . . .
N6 N 0.7222(2) 1.0769(3) 0.6995(3) 0.0573(11) Uani 1 1 d . . . . .
C30 C 0.8632(2) 0.4505(3) 0.8186(2) 0.0236(7) Uani 1 1 d . . . . .
H30 H 0.826653 0.520891 0.796377 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6149(2) 0.6016(3) 0.4804(2) 0.0231(7) Uani 1 1 d . . . . .
H8 H 0.672567 0.562541 0.487534 0.028 Uiso 1 1 calc R . . . .
C24 C 0.71877(19) 0.3770(3) 0.93913(19) 0.0172(6) Uani 1 1 d . . . . .
C28 C 0.7892(2) 0.3846(3) 1.0119(2) 0.0237(7) Uani 1 1 d . . . . .
H28 H 0.806997 0.458940 1.044543 0.028 Uiso 1 1 calc R . . . .
C33 C 0.9228(3) 0.2499(3) 0.8384(3) 0.0331(9) Uani 1 1 d . . . . .
H33 H 0.933211 0.161648 0.831755 0.040 Uiso 1 1 calc R . . . .
C15 C 0.9396(2) 0.8562(3) 0.8006(2) 0.0255(7) Uani 1 1 d . . . . .
H15 H 0.996206 0.885334 0.791185 0.031 Uiso 1 1 calc R . . . .
C26 C 0.7843(2) 0.1785(3) 0.9638(2) 0.0289(8) Uani 1 1 d . . . . .
H26 H 0.797944 0.090912 0.958859 0.035 Uiso 1 1 calc R . . . .
C29 C 0.8547(2) 0.3245(3) 0.7870(2) 0.0270(7) Uani 1 1 d . . . . .
H29 H 0.811471 0.295109 0.740013 0.032 Uiso 1 1 calc R . . . .
C21 C 0.52641(18) 0.5539(2) 0.80509(18) 0.0149(6) Uani 1 1 d . . . . .
H21A H 0.512323 0.604424 0.852558 0.018 Uiso 1 1 calc R . . . .
H21B H 0.470160 0.510463 0.777533 0.018 Uiso 1 1 calc R . . . .
C23 C 0.66068(19) 0.4843(3) 0.90268(18) 0.0148(6) Uani 1 1 d . . . . .
C25 C 0.7161(2) 0.2476(3) 0.9084(2) 0.0236(7) Uani 1 1 d . . . . .
H25 H 0.676206 0.214765 0.860197 0.028 Uiso 1 1 calc R . . . .
C31 C 0.9352(2) 0.4533(3) 0.8887(2) 0.0306(8) Uani 1 1 d . . . . .
H31 H 0.955467 0.526042 0.922000 0.037 Uiso 1 1 calc R . . . .
C16 C 0.9218(2) 0.8561(3) 0.8813(2) 0.0226(7) Uani 1 1 d . . . . .
H16 H 0.965366 0.886240 0.927728 0.027 Uiso 1 1 calc R . . . .
C32 C 0.9720(2) 0.3302(3) 0.9010(2) 0.0344(8) Uani 1 1 d . . . . .
H32 H 1.021389 0.305377 0.943986 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4667(2) 0.6275(3) 0.3989(2) 0.0258(7) Uani 1 1 d . . . . .
H10 H 0.421231 0.606589 0.351353 0.031 Uiso 1 1 calc R . . . .
C27 C 0.8281(2) 0.2622(3) 1.0272(2) 0.0288(8) Uani 1 1 d . . . . .
H27 H 0.875836 0.240039 1.072590 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5509(2) 0.5722(3) 0.4105(2) 0.0272(7) Uani 1 1 d . . . . .
H9 H 0.564430 0.513542 0.370047 0.033 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
Pt1 O1 1.9660(19) . ?
Pt1 O19 2.0622(18) . ?
Pt1 N13 2.047(2) . ?
Pt1 N1 2.059(2) . ?
Pt1 N7 2.051(2) . ?
Pt1 N4 2.042(2) . ?
Fe1 C30 2.042(3) . ?
Fe1 C24 2.037(3) . ?
Fe1 C28 2.040(3) . ?
Fe1 C33 2.041(3) . ?
Fe1 C26 2.046(3) . ?
Fe1 C29 2.039(3) . ?
Fe1 C25 2.036(3) . ?
Fe1 C31 2.043(3) . ?
Fe1 C32 2.045(3) . ?
Fe1 C27 2.059(3) . ?
O1 H1 0.8400 . ?
O19 C20 1.286(3) . ?
N13 C18 1.349(4) . ?
N13 C14 1.343(4) . ?
N1 N2 1.215(3) . ?
N7 C12 1.347(4) . ?
N7 C8 1.345(4) . ?
O20 C20 1.222(3) . ?
N4 N5 1.203(3) . ?
N2 N3 1.148(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(4) . ?
O23 C23 1.244(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(4) . ?
N5 N6 1.141(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
N22 H22 0.8800 . ?
N22 C21 1.448(3) . ?
N22 C23 1.336(4) . ?
C20 C21 1.521(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.414(4) . ?
C30 C31 1.407(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(4) . ?
C24 C28 1.425(4) . ?
C24 C23 1.478(4) . ?
C24 C25 1.444(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.415(4) . ?
C33 H33 0.9500 . ?
C33 C29 1.423(5) . ?
C33 C32 1.410(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.423(5) . ?
C26 C27 1.412(5) . ?
C29 H29 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C25 H25 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.406(5) . ?
C16 H16 0.9500 . ?
C32 H32 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.378(4) . ?
C27 H27 0.9500 . ?
C9 H9 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
O1 Pt1 O19 170.63(7) . . ?
O1 Pt1 N13 88.40(9) . . ?
O1 Pt1 N1 89.43(9) . . ?
O1 Pt1 N7 90.04(9) . . ?
O1 Pt1 N4 91.24(9) . . ?
N13 Pt1 O19 88.52(8) . . ?
N13 Pt1 N1 92.28(9) . . ?
N13 Pt1 N7 177.32(8) . . ?
N1 Pt1 O19 81.86(8) . . ?
N7 Pt1 O19 93.35(8) . . ?
N7 Pt1 N1 89.89(9) . . ?
N4 Pt1 O19 97.55(9) . . ?
N4 Pt1 N13 89.04(9) . . ?
N4 Pt1 N1 178.53(10) . . ?
N4 Pt1 N7 88.81(9) . . ?
C30 Fe1 C26 159.57(14) . . ?
C30 Fe1 C31 40.30(13) . . ?
C30 Fe1 C32 67.90(13) . . ?
C30 Fe1 C27 158.91(13) . . ?
C24 Fe1 C30 107.69(12) . . ?
C24 Fe1 C28 40.91(12) . . ?
C24 Fe1 C33 156.53(15) . . ?
C24 Fe1 C26 68.83(12) . . ?
C24 Fe1 C29 120.93(13) . . ?
C24 Fe1 C31 124.90(13) . . ?
C24 Fe1 C32 161.51(14) . . ?
C24 Fe1 C27 68.27(12) . . ?
C28 Fe1 C30 123.03(12) . . ?
C28 Fe1 C33 160.69(15) . . ?
C28 Fe1 C26 68.38(14) . . ?
C28 Fe1 C31 109.41(14) . . ?
C28 Fe1 C32 125.16(15) . . ?
C28 Fe1 C27 40.39(12) . . ?
C33 Fe1 C30 68.17(13) . . ?
C33 Fe1 C26 106.55(13) . . ?
C33 Fe1 C31 67.85(14) . . ?
C33 Fe1 C32 40.38(15) . . ?
C33 Fe1 C27 123.94(13) . . ?
C26 Fe1 C27 40.24(14) . . ?
C29 Fe1 C30 40.55(12) . . ?
C29 Fe1 C28 157.66(13) . . ?
C29 Fe1 C33 40.83(14) . . ?
C29 Fe1 C26 122.64(14) . . ?
C29 Fe1 C31 68.05(14) . . ?
C29 Fe1 C32 68.25(14) . . ?
C29 Fe1 C27 159.60(13) . . ?
C25 Fe1 C30 123.27(13) . . ?
C25 Fe1 C24 41.55(11) . . ?
C25 Fe1 C28 69.24(13) . . ?
C25 Fe1 C33 119.92(15) . . ?
C25 Fe1 C26 40.80(13) . . ?
C25 Fe1 C29 105.54(14) . . ?
C25 Fe1 C31 160.81(13) . . ?
C25 Fe1 C32 156.09(13) . . ?
C25 Fe1 C27 68.38(14) . . ?
C31 Fe1 C26 157.90(14) . . ?
C31 Fe1 C32 40.25(13) . . ?
C31 Fe1 C27 123.81(15) . . ?
C32 Fe1 C26 121.71(13) . . ?
C32 Fe1 C27 108.97(14) . . ?
Pt1 O1 H1 109.5 . . ?
C20 O19 Pt1 128.95(17) . . ?
C18 N13 Pt1 120.64(19) . . ?
C14 N13 Pt1 120.1(2) . . ?
C14 N13 C18 119.2(3) . . ?
N2 N1 Pt1 115.41(17) . . ?
C12 N7 Pt1 120.93(19) . . ?
C8 N7 Pt1 120.4(2) . . ?
C8 N7 C12 118.6(3) . . ?
N5 N4 Pt1 117.8(2) . . ?
N3 N2 N1 175.7(3) . . ?
N7 C12 H12 119.1 . . ?
N7 C12 C11 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
N13 C18 H18 119.1 . . ?
N13 C18 C17 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
N6 N5 N4 173.6(3) . . ?
N13 C14 H14 119.3 . . ?
N13 C14 C15 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C21 N22 H22 119.4 . . ?
C23 N22 H22 119.4 . . ?
C23 N22 C21 121.1(2) . . ?
O19 C20 C21 115.3(2) . . ?
O20 C20 O19 127.2(3) . . ?
O20 C20 C21 117.5(3) . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
Fe1 C30 H30 126.1 . . ?
C29 C30 Fe1 69.61(18) . . ?
C29 C30 H30 126.0 . . ?
C31 C30 Fe1 69.87(18) . . ?
C31 C30 H30 126.0 . . ?
C31 C30 C29 108.1(3) . . ?
N7 C8 H8 119.1 . . ?
N7 C8 C9 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C28 C24 Fe1 69.66(17) . . ?
C28 C24 C23 125.1(3) . . ?
C28 C24 C25 107.6(3) . . ?
C23 C24 Fe1 126.1(2) . . ?
C25 C24 Fe1 69.19(17) . . ?
C25 C24 C23 127.3(3) . . ?
Fe1 C28 H28 125.6 . . ?
C24 C28 Fe1 69.43(17) . . ?
C24 C28 H28 126.0 . . ?
C27 C28 Fe1 70.55(19) . . ?
C27 C28 C24 108.1(3) . . ?
C27 C28 H28 126.0 . . ?
Fe1 C33 H33 126.1 . . ?
C29 C33 Fe1 69.51(18) . . ?
C29 C33 H33 126.0 . . ?
C32 C33 Fe1 70.0(2) . . ?
C32 C33 H33 126.0 . . ?
C32 C33 C29 107.9(3) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
Fe1 C26 H26 126.3 . . ?
C25 C26 Fe1 69.20(17) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 Fe1 70.37(18) . . ?
C27 C26 H26 125.8 . . ?
C27 C26 C25 108.5(3) . . ?
Fe1 C29 H29 125.8 . . ?
C30 C29 Fe1 69.83(18) . . ?
C30 C29 C33 107.5(3) . . ?
C30 C29 H29 126.3 . . ?
C33 C29 Fe1 69.7(2) . . ?
C33 C29 H29 126.3 . . ?
N22 C21 C20 116.7(2) . . ?
N22 C21 H21A 108.1 . . ?
N22 C21 H21B 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
O23 C23 N22 120.7(2) . . ?
O23 C23 C24 122.1(3) . . ?
N22 C23 C24 117.1(2) . . ?
Fe1 C25 H25 125.9 . . ?
C24 C25 Fe1 69.26(17) . . ?
C24 C25 H25 126.4 . . ?
C26 C25 Fe1 70.00(19) . . ?
C26 C25 C24 107.2(3) . . ?
C26 C25 H25 126.4 . . ?
Fe1 C31 H31 126.0 . . ?
C30 C31 Fe1 69.83(18) . . ?
C30 C31 H31 125.8 . . ?
C32 C31 Fe1 69.96(19) . . ?
C32 C31 C30 108.4(3) . . ?
C32 C31 H31 125.8 . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.6(3) . . ?
C15 C16 H16 120.7 . . ?
Fe1 C32 H32 126.1 . . ?
C33 C32 Fe1 69.7(2) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 Fe1 69.79(19) . . ?
C31 C32 C33 108.0(3) . . ?
C31 C32 H32 126.0 . . ?
C11 C10 H10 120.9 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 H10 120.9 . . ?
Fe1 C27 H27 127.4 . . ?
C28 C27 Fe1 69.07(18) . . ?
C28 C27 H27 125.7 . . ?
C26 C27 Fe1 69.39(19) . . ?
C26 C27 C28 108.6(3) . . ?
C26 C27 H27 125.7 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O23 0.84 1.87 2.704(3) 169.6 4_575 yes
N22 H22 O20 0.88 2.05 2.819(3) 145.7 2_646 yes

_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 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.901
