# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_p-280K
_database_code_depnum_ccdc_archive 'CCDC 1581256'
_audit_update_record             
;
2017-10-21 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 Fe N9 Pt'
_chemical_formula_weight         569.19

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'
Fe Fe -1.1336 3.1974 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_H-M_alt        'P m m a'
_space_group_name_Hall           '-P 2a 2a'

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

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

_cell_length_a                   27.4566(6)
_cell_length_b                   7.3683(2)
_cell_length_c                   14.4844(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2930.32(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    5727
_cell_measurement_theta_min      4.4140
_cell_measurement_theta_max      65.6710

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    12.885
_shelx_estimated_absorpt_T_min   0.359
_shelx_estimated_absorpt_T_max   0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9778
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.450
_diffrn_reflns_theta_max         65.723
_diffrn_reflns_theta_full        65.723
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             2756
_reflns_number_gt                2623
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+15.7556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2756
_refine_ls_number_parameters     245
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.62278(2) 0.5000 1.06475(2) 0.02027(18) Uani 1 2 d S T P . .
Fe2 Fe 0.5000 0.0000 1.0000 0.0160(4) Uani 1 4 d S T P . .
Fe1 Fe 0.7500 1.0000 1.13027(12) 0.0229(4) Uani 1 4 d S T P . .
N12 N 0.5508(2) 0.1978(9) 1.0036(6) 0.0602(16) Uani 1 1 d . U . . .
C25 C 0.5770(3) 0.3064(11) 1.0249(7) 0.0544(17) Uani 1 1 d . U . . .
N11 N 0.6964(3) 0.7956(10) 1.1260(7) 0.0735(19) Uani 1 1 d . U . . .
C4 C 0.7500 1.0000 0.8248(9) 0.042(2) Uani 1 4 d S TU P . .
C24 C 0.6686(3) 0.6885(12) 1.1053(8) 0.066(2) Uani 1 1 d . U . . .
C9 C 0.7500 1.0000 0.4352(8) 0.040(2) Uani 1 4 d S TU P . .
N6 N 0.5199(5) 0.0000 0.8652(11) 0.0357(17) Uani 0.5 2 d S TU P . .
N5 N 0.7336(5) 1.0000 0.2736(10) 0.037(2) Uani 0.5 2 d S TU P . .
C3 C 0.7020(7) 1.0000 0.7958(12) 0.042(2) Uani 0.5 2 d S TU P . .
C2 C 0.6648(7) 1.0000 0.8628(12) 0.040(2) Uani 0.5 2 d S TU P . .
C22 C 0.4348(7) 0.0000 0.8243(13) 0.0353(18) Uani 0.5 2 d S TU P . .
N1 N 0.7246(5) 1.0000 0.9819(9) 0.033(3) Uani 0.5 2 d S TU P . .
N4 N 0.7179(6) 1.0000 0.6269(10) 0.044(2) Uani 0.5 2 d S TU P . .
C11 C 0.6870(7) 1.0000 0.2959(12) 0.038(2) Uani 0.5 2 d S TU P . .
N10 N 0.4696(6) 0.0000 0.4910(11) 0.042(2) Uani 0.5 2 d S TU P . .
C13 C 0.5669(7) 0.0000 0.8383(13) 0.0363(19) Uani 0.5 2 d S TU P . .
C6 C 0.6859(7) 1.0000 0.6996(13) 0.045(2) Uani 0.5 2 d S TU P . .
C20 C 0.4561(7) 0.0000 0.6626(13) 0.0387(18) Uani 0.5 2 d S TU P . .
C8 C 0.7048(7) 1.0000 0.4610(13) 0.041(2) Uani 0.5 2 d S TU P . .
C7 C 0.6879(8) 1.0000 0.5528(13) 0.044(2) Uani 0.5 2 d S TU P . .
C14 C 0.5813(7) 0.0000 0.7488(13) 0.037(2) Uani 0.5 2 d S TU P . .
C21 C 0.4197(7) 0.0000 0.7299(13) 0.037(2) Uani 0.5 2 d S TU P . .
C15 C 0.5456(7) 0.0000 0.6766(13) 0.037(2) Uani 0.5 2 d S TU P . .
C19 C 0.4400(8) 0.0000 0.4188(13) 0.044(2) Uani 0.5 2 d S TU P . .
C18 C 0.4389(8) 0.0000 0.5645(12) 0.042(2) Uani 0.5 2 d S TU P . .
C1 C 0.6792(7) 1.0000 0.9567(12) 0.036(2) Uani 0.5 2 d S TU P . .
C12 C 0.6699(7) 1.0000 0.3884(12) 0.039(2) Uani 0.5 2 d S TU P . .
N9 N 0.3945(7) 0.0000 0.4492(11) 0.047(2) Uani 0.5 2 d S TU P . .
N3 N 0.6436(7) 1.0000 0.5790(11) 0.049(2) Uani 0.5 2 d S TU P . .
N2 N 0.6391(7) 1.0000 0.6736(11) 0.049(2) Uani 0.5 2 d S TU P . .
N8 N 0.3931(7) 0.0000 0.5447(12) 0.047(2) Uani 0.5 2 d S TU P . .
C10 C 0.7327(7) 1.0000 0.3399(13) 0.039(2) Uani 0.5 2 d S TU P . .
C16 C 0.5002(4) 0.0000 0.6969(7) 0.0396(15) Uani 1 2 d S TU P . .
N7 N 0.4800(6) 0.0000 0.8489(13) 0.0358(17) Uani 0.5 2 d S TU P . .
C23 C 0.5145(7) 0.0000 0.7824(13) 0.0374(16) Uani 0.5 2 d S TU P . .
C17 C 0.4860(8) 0.0000 0.8025(16) 0.0366(16) Uani 0.5 2 d S TU P . .
C5 C 0.7413(7) 1.0000 0.9190(11) 0.042(3) Uani 0.5 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C24 1.964(8) 7_565 ?
Pt1 C24 1.964(8) . ?
Pt1 C25 1.987(8) 7_565 ?
Pt1 C25 1.987(8) . ?
Fe2 N12 2.017(7) . ?
Fe2 N12 2.018(7) 5_657 ?
Fe2 N12 2.018(7) 7 ?
Fe2 N12 2.018(7) 3_657 ?
Fe2 N6 2.027(16) 5_657 ?
Fe2 N6 2.027(16) . ?
Fe2 N7 2.257(18) 5_657 ?
Fe2 N7 2.257(18) . ?
Fe1 N11 2.107(8) . ?
Fe1 N11 2.107(8) 2_675 ?
Fe1 N11 2.107(8) 8_755 ?
Fe1 N11 2.107(8) 7_575 ?
Fe1 N5 2.124(15) 2_676 ?
Fe1 N5 2.124(15) 1_556 ?
Fe1 N1 2.260(14) . ?
Fe1 N1 2.260(14) 2_675 ?
N12 C25 1.120(10) . ?
N11 C24 1.138(11) . ?
C4 C5 1.39(2) . ?
C4 C5 1.39(2) 2_675 ?
C4 C3 1.38(2) 2_675 ?
C4 C3 1.38(2) . ?
C9 C8 1.30(2) 2_675 ?
C9 C8 1.30(2) . ?
C9 C10 1.46(2) . ?
C9 C10 1.46(2) 2_675 ?
N6 N7 1.12(2) . ?
N6 C23 1.21(3) . ?
N6 C17 1.30(3) . ?
N6 C13 1.35(2) . ?
N5 N5 0.90(3) 2_675 ?
N5 C10 0.96(2) . ?
N5 C11 1.32(2) . ?
N5 C10 1.33(2) 2_675 ?
N5 Fe1 2.124(15) 1_554 ?
C3 C2 1.41(3) . ?
C3 C6 1.46(3) . ?
C2 C1 1.42(2) . ?
C22 N7 1.29(2) . ?
C22 C21 1.43(3) . ?
C22 C17 1.44(3) . ?
N1 C5 1.02(2) . ?
N1 C1 1.30(2) . ?
N1 C5 1.31(2) 2_675 ?
N1 N1 1.39(3) 2_675 ?
N4 C7 1.35(3) . ?
N4 C6 1.37(2) . ?
N4 N4 1.76(3) 2_675 ?
C11 C10 1.41(3) . ?
C11 C12 1.42(3) . ?
N10 C19 1.33(2) . ?
N10 C18 1.36(3) . ?
N10 N10 1.69(3) 5_656 ?
C13 C14 1.36(3) . ?
C13 C23 1.65(3) . ?
C6 N2 1.34(3) . ?
C20 C16 1.31(2) . ?
C20 C21 1.40(3) . ?
C20 C18 1.50(3) . ?
C8 C7 1.41(3) . ?
C8 C12 1.42(3) . ?
C8 C10 1.91(3) . ?
C7 N3 1.27(3) . ?
C14 C15 1.44(3) . ?
C14 C23 1.90(3) . ?
C14 N2 1.92(3) 1_545 ?
C15 C16 1.28(2) . ?
C15 C19 1.44(3) 5_656 ?
C15 C23 1.75(3) . ?
C19 N9 1.32(3) . ?
C19 C15 1.44(3) 5_656 ?
C18 N8 1.29(3) . ?
C1 C5 1.79(3) . ?
C12 C10 1.86(3) . ?
N9 N3 1.12(3) 5_666 ?
N9 N8 1.38(2) . ?
N3 N9 1.12(3) 5_666 ?
N3 N2 1.38(2) . ?
N2 C14 1.92(3) 1_565 ?
C10 C10 0.95(4) 2_675 ?
C10 N5 1.33(2) 2_675 ?
C16 C23 1.30(2) . ?
C16 C17 1.58(2) . ?
N7 C17 0.69(2) . ?
N7 C23 1.35(3) . ?
C23 C17 0.83(2) . ?
C5 C5 0.48(4) 2_675 ?
C5 N1 1.31(2) 2_675 ?

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
C24 Pt1 C24 90.0(5) 7_565 . ?
C24 Pt1 C25 179.1(3) 7_565 7_565 ?
C24 Pt1 C25 89.1(3) . 7_565 ?
C24 Pt1 C25 89.1(3) 7_565 . ?
C24 Pt1 C25 179.1(3) . . ?
C25 Pt1 C25 91.8(4) 7_565 . ?
N12 Fe2 N12 180.0 . 5_657 ?
N12 Fe2 N12 92.5(4) . 7 ?
N12 Fe2 N12 87.5(4) 5_657 7 ?
N12 Fe2 N12 87.5(4) . 3_657 ?
N12 Fe2 N12 92.5(4) 5_657 3_657 ?
N12 Fe2 N12 180.0(5) 7 3_657 ?
N12 Fe2 N6 99.3(4) . 5_657 ?
N12 Fe2 N6 80.7(4) 5_657 5_657 ?
N12 Fe2 N6 99.3(4) 7 5_657 ?
N12 Fe2 N6 80.7(4) 3_657 5_657 ?
N12 Fe2 N6 80.7(4) . . ?
N12 Fe2 N6 99.3(4) 5_657 . ?
N12 Fe2 N6 80.7(4) 7 . ?
N12 Fe2 N6 99.3(4) 3_657 . ?
N6 Fe2 N6 180.0 5_657 . ?
N12 Fe2 N7 78.9(4) . 5_657 ?
N12 Fe2 N7 101.1(4) 5_657 5_657 ?
N12 Fe2 N7 78.9(4) 7 5_657 ?
N12 Fe2 N7 101.1(4) 3_657 5_657 ?
N6 Fe2 N7 29.7(6) 5_657 5_657 ?
N6 Fe2 N7 150.3(6) . 5_657 ?
N12 Fe2 N7 101.1(4) . . ?
N12 Fe2 N7 78.9(4) 5_657 . ?
N12 Fe2 N7 101.1(4) 7 . ?
N12 Fe2 N7 78.9(4) 3_657 . ?
N6 Fe2 N7 150.3(6) 5_657 . ?
N6 Fe2 N7 29.7(6) . . ?
N7 Fe2 N7 180.0 5_657 . ?
N11 Fe1 N11 176.6(6) . 2_675 ?
N11 Fe1 N11 88.6(4) . 8_755 ?
N11 Fe1 N11 91.3(4) 2_675 8_755 ?
N11 Fe1 N11 91.3(4) . 7_575 ?
N11 Fe1 N11 88.6(4) 2_675 7_575 ?
N11 Fe1 N11 176.6(6) 8_755 7_575 ?
N11 Fe1 N5 100.2(4) . 2_676 ?
N11 Fe1 N5 83.2(4) 2_675 2_676 ?
N11 Fe1 N5 83.2(4) 8_755 2_676 ?
N11 Fe1 N5 100.2(4) 7_575 2_676 ?
N11 Fe1 N5 83.2(4) . 1_556 ?
N11 Fe1 N5 100.2(4) 2_675 1_556 ?
N11 Fe1 N5 100.2(4) 8_755 1_556 ?
N11 Fe1 N5 83.2(4) 7_575 1_556 ?
N5 Fe1 N5 24.4(8) 2_676 1_556 ?
N11 Fe1 N1 75.9(4) . . ?
N11 Fe1 N1 100.8(4) 2_675 . ?
N11 Fe1 N1 100.8(4) 8_755 . ?
N11 Fe1 N1 75.9(4) 7_575 . ?
N5 Fe1 N1 174.2(5) 2_676 . ?
N5 Fe1 N1 149.8(5) 1_556 . ?
N11 Fe1 N1 100.8(4) . 2_675 ?
N11 Fe1 N1 75.9(4) 2_675 2_675 ?
N11 Fe1 N1 75.9(4) 8_755 2_675 ?
N11 Fe1 N1 100.8(4) 7_575 2_675 ?
N5 Fe1 N1 149.8(5) 2_676 2_675 ?
N5 Fe1 N1 174.2(5) 1_556 2_675 ?
N1 Fe1 N1 35.9(7) . 2_675 ?
C25 N12 Fe2 165.4(9) . . ?
N12 C25 Pt1 179.0(10) . . ?
C24 N11 Fe1 166.4(11) . . ?
C5 C4 C5 20.0(16) . 2_675 ?
C5 C4 C3 117.6(12) . 2_675 ?
C5 C4 C3 97.7(12) 2_675 2_675 ?
C5 C4 C3 97.7(12) . . ?
C5 C4 C3 117.6(12) 2_675 . ?
C3 C4 C3 144.7(18) 2_675 . ?
N11 C24 Pt1 177.2(12) . . ?
C8 C9 C8 146(2) 2_675 . ?
C8 C9 C10 125.7(13) 2_675 . ?
C8 C9 C10 87.8(12) . . ?
C8 C9 C10 87.8(12) 2_675 2_675 ?
C8 C9 C10 125.7(13) . 2_675 ?
C10 C9 C10 37.9(15) . 2_675 ?
N7 N6 C23 70.7(16) . . ?
N7 N6 C17 32.1(11) . . ?
C23 N6 C17 38.6(13) . . ?
N7 N6 C13 151.0(19) . . ?
C23 N6 C13 80.3(15) . . ?
C17 N6 C13 118.9(18) . . ?
N7 N6 Fe2 86.6(13) . . ?
C23 N6 Fe2 157.2(15) . . ?
C17 N6 Fe2 118.7(15) . . ?
C13 N6 Fe2 122.5(12) . . ?
N5 N5 C10 91.4(14) 2_675 . ?
N5 N5 C11 165.8(10) 2_675 . ?
C10 N5 C11 74.3(16) . . ?
N5 N5 C10 46.1(10) 2_675 2_675 ?
C10 N5 C10 45.3(18) . 2_675 ?
C11 N5 C10 119.7(15) . 2_675 ?
N5 N5 Fe1 77.8(4) 2_675 1_554 ?
C10 N5 Fe1 169.2(16) . 1_554 ?
C11 N5 Fe1 116.4(12) . 1_554 ?
C10 N5 Fe1 123.9(12) 2_675 1_554 ?
C4 C3 C2 118.9(16) . . ?
C4 C3 C6 125.3(17) . . ?
C2 C3 C6 115.9(17) . . ?
C3 C2 C1 117.3(17) . . ?
N7 C22 C21 122.9(18) . . ?
N7 C22 C17 28.7(9) . . ?
C21 C22 C17 94.2(16) . . ?
C5 N1 C1 100.4(16) . . ?
C5 N1 C5 19.2(16) . 2_675 ?
C1 N1 C5 119.6(15) . 2_675 ?
C5 N1 N1 63.3(13) . 2_675 ?
C1 N1 N1 163.7(10) . 2_675 ?
C5 N1 N1 44.1(10) 2_675 2_675 ?
C5 N1 Fe1 135.4(15) . . ?
C1 N1 Fe1 124.3(12) . . ?
C5 N1 Fe1 116.2(12) 2_675 . ?
N1 N1 Fe1 72.0(4) 2_675 . ?
C7 N4 C6 102.7(16) . . ?
C7 N4 N4 127.5(11) . 2_675 ?
C6 N4 N4 129.8(10) . 2_675 ?
N5 C11 C10 41.1(11) . . ?
N5 C11 C12 123.5(17) . . ?
C10 C11 C12 82.4(14) . . ?
C19 N10 C18 103.8(16) . . ?
C19 N10 N10 136.7(19) . 5_656 ?
C18 N10 N10 119.5(17) . 5_656 ?
N6 C13 C14 123.8(17) . . ?
N6 C13 C23 46.2(11) . . ?
C14 C13 C23 77.6(14) . . ?
N2 C6 N4 113.4(17) . . ?
N2 C6 C3 123.9(18) . . ?
N4 C6 C3 122.6(18) . . ?
C16 C20 C21 113.4(15) . . ?
C16 C20 C18 130.7(17) . . ?
C21 C20 C18 115.9(17) . . ?
C9 C8 C7 126.0(18) . . ?
C9 C8 C12 115.6(16) . . ?
C7 C8 C12 118.4(18) . . ?
C9 C8 C10 49.6(10) . . ?
C7 C8 C10 175.7(17) . . ?
C12 C8 C10 66.0(12) . . ?
N3 C7 N4 110.2(17) . . ?
N3 C7 C8 126.6(19) . . ?
N4 C7 C8 123.2(19) . . ?
C13 C14 C15 119.8(17) . . ?
C13 C14 C23 58.2(12) . . ?
C15 C14 C23 61.6(12) . . ?
C13 C14 N2 141.5(15) . 1_545 ?
C15 C14 N2 98.7(14) . 1_545 ?
C23 C14 N2 160.4(13) . 1_545 ?
C20 C21 C22 117.4(17) . . ?
C16 C15 C14 119.9(17) . . ?
C16 C15 C19 119.4(17) . 5_656 ?
C14 C15 C19 120.7(18) . 5_656 ?
C16 C15 C23 47.6(10) . . ?
C14 C15 C23 72.3(13) . . ?
C19 C15 C23 167.0(17) 5_656 . ?
N9 C19 N10 108.4(17) . . ?
N9 C19 C15 125.5(18) . 5_656 ?
N10 C19 C15 126.1(19) . 5_656 ?
N8 C18 N10 115.5(17) . . ?
N8 C18 C20 121.3(18) . . ?
N10 C18 C20 123.2(18) . . ?
N1 C1 C2 122.5(17) . . ?
N1 C1 C5 34.0(9) . . ?
C2 C1 C5 88.5(13) . . ?
C11 C12 C8 118.3(17) . . ?
C11 C12 C10 48.5(11) . . ?
C8 C12 C10 69.9(12) . . ?
N3 N9 C19 139.2(19) 5_666 . ?
N3 N9 N8 109.7(19) 5_666 . ?
C19 N9 N8 111.1(17) . . ?
N9 N3 C7 141(2) 5_666 . ?
N9 N3 N2 106.2(19) 5_666 . ?
C7 N3 N2 112.5(18) . . ?
C6 N2 N3 101.2(17) . . ?
C6 N2 C14 129.2(14) . 1_565 ?
N3 N2 C14 129.6(15) . 1_565 ?
C18 N8 N9 101.2(17) . . ?
C10 C10 N5 88.6(14) 2_675 . ?
C10 C10 N5 46.1(10) 2_675 2_675 ?
N5 C10 N5 42.4(15) . 2_675 ?
C10 C10 C11 153.1(10) 2_675 . ?
N5 C10 C11 64.5(15) . . ?
N5 C10 C11 107.0(15) 2_675 . ?
C10 C10 C9 71.1(7) 2_675 . ?
N5 C10 C9 160(2) . . ?
N5 C10 C9 117.2(14) 2_675 . ?
C11 C10 C9 135.8(15) . . ?
C10 C10 C12 157.8(8) 2_675 . ?
N5 C10 C12 113.6(17) . . ?
N5 C10 C12 156.1(15) 2_675 . ?
C11 C10 C12 49.1(11) . . ?
C9 C10 C12 86.7(11) . . ?
C10 C10 C8 113.6(8) 2_675 . ?
N5 C10 C8 157.8(19) . . ?
N5 C10 C8 159.7(15) 2_675 . ?
C11 C10 C8 93.3(13) . . ?
C9 C10 C8 42.6(8) . . ?
C12 C10 C8 44.2(9) . . ?
C15 C16 C23 85.8(14) . . ?
C15 C16 C20 144.4(14) . . ?
C23 C16 C20 129.8(15) . . ?
C15 C16 C17 117.6(14) . . ?
C23 C16 C17 31.8(10) . . ?
C20 C16 C17 98.0(13) . . ?
C17 N7 N6 88(3) . . ?
C17 N7 C22 88(3) . . ?
N6 N7 C22 176(2) . . ?
C17 N7 C23 31(2) . . ?
N6 N7 C23 57.7(14) . . ?
C22 N7 C23 118.5(19) . . ?
C17 N7 Fe2 152(3) . . ?
N6 N7 Fe2 63.7(12) . . ?
C22 N7 Fe2 120.1(14) . . ?
C23 N7 Fe2 121.5(13) . . ?
C17 C23 N6 77(2) . . ?
C17 C23 C16 93(2) . . ?
N6 C23 C16 170(2) . . ?
C17 C23 N7 25.1(18) . . ?
N6 C23 N7 51.6(13) . . ?
C16 C23 N7 118.0(18) . . ?
C17 C23 C13 130(3) . . ?
N6 C23 C13 53.6(12) . . ?
C16 C23 C13 136.9(17) . . ?
N7 C23 C13 105.1(15) . . ?
C17 C23 C15 140(3) . . ?
N6 C23 C15 143.8(18) . . ?
C16 C23 C15 46.6(10) . . ?
N7 C23 C15 164.6(18) . . ?
C13 C23 C15 90.2(13) . . ?
C17 C23 C14 174(3) . . ?
N6 C23 C14 97.7(15) . . ?
C16 C23 C14 92.7(13) . . ?
N7 C23 C14 149.3(17) . . ?
C13 C23 C14 44.2(10) . . ?
C15 C23 C14 46.1(9) . . ?
N7 C17 C23 124(4) . . ?
N7 C17 N6 59(2) . . ?
C23 C17 N6 65(2) . . ?
N7 C17 C22 64(2) . . ?
C23 C17 C22 172(3) . . ?
N6 C17 C22 123(2) . . ?
N7 C17 C16 179(3) . . ?
C23 C17 C16 55(2) . . ?
N6 C17 C16 120.0(18) . . ?
C22 C17 C16 117.0(16) . . ?
C5 C5 N1 116.7(13) 2_675 . ?
C5 C5 N1 44.2(10) 2_675 2_675 ?
N1 C5 N1 72.5(17) . 2_675 ?
C5 C5 C4 80.0(8) 2_675 . ?
N1 C5 C4 163.3(19) . . ?
N1 C5 C4 124.2(16) 2_675 . ?
C5 C5 C1 162.2(8) 2_675 . ?
N1 C5 C1 45.6(12) . . ?
N1 C5 C1 118.1(13) 2_675 . ?
C4 C5 C1 117.7(12) . . ?

_refine_diff_density_max         2.088
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.173


####################################################################### 
# 
# 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_p-100K
_database_code_depnum_ccdc_archive 'CCDC 1581259'
_audit_update_record             
;
2017-10-21 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.50 H10.25 Fe N11.50 O2.50 Pt'
_chemical_formula_weight         732.61

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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

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

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

_cell_length_a                   27.3734(7)
_cell_length_b                   28.6387(9)
_cell_length_c                   7.1961(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5641.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5824
_cell_measurement_theta_min      3.5540
_cell_measurement_theta_max      65.7750

_exptl_crystal_description       rodlike
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             2798
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    13.639
_shelx_estimated_absorpt_T_min   0.342
_shelx_estimated_absorpt_T_max   0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16680
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         3.483
_diffrn_reflns_theta_max         65.610
_diffrn_reflns_theta_full        65.610
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             5197
_reflns_number_gt                4312
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+76.2650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5197
_refine_ls_number_parameters     519
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

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
Pt2 Pt 0.37413(2) 0.46497(2) 1.0000 0.00726(16) Uani 1 2 d S T P . .
Pt1 Pt 0.12609(2) 0.46797(2) 0.0000 0.00627(16) Uani 1 2 d S T P . .
Fe1 Fe 0.0000 0.5000 -0.5000 0.0039(4) Uani 1 4 d S T P . .
Fe3 Fe 0.5000 0.5000 1.5000 0.0048(4) Uani 1 4 d S T P . .
Fe2 Fe 0.25255(5) 0.43797(5) 0.5000 0.0033(3) Uani 1 2 d S T P . .
N6 N 0.0478(2) 0.48769(18) -0.3095(8) 0.0094(11) Uani 1 1 d . U . . .
N8 N 0.3017(2) 0.43042(18) 0.6918(8) 0.0081(11) Uani 1 1 d . U . . .
N13 N 0.2305(3) 0.0072(3) 0.5000 0.0089(13) Uani 1 2 d S TU P . .
N1 N 0.0192(3) 0.5662(3) -0.5000 0.0104(13) Uani 1 2 d S TU P . .
N5 N 0.0176(3) 0.9260(3) -0.5000 0.0141(14) Uani 1 2 d S TU P . .
N14 N 0.4449(2) 0.5100(2) 1.2908(9) 0.0127(11) Uani 1 1 d . U . . .
N9 N 0.2352(3) 0.3703(3) 0.5000 0.0093(13) Uani 1 2 d S TU P . .
N7 N 0.2045(2) 0.44930(18) 0.3100(8) 0.0080(11) Uani 1 1 d . U . . .
N12 N 0.2237(3) 0.1892(3) 0.5000 0.0171(14) Uani 1 2 d S TU P . .
C13 C 0.1756(2) 0.4559(2) 0.1960(10) 0.0101(12) Uani 1 1 d . U . . .
C3 C 0.2091(4) 0.2757(3) 0.5000 0.0133(13) Uani 1 2 d S TU P . .
C24 C -0.0162(4) 0.8925(4) -0.5000 0.0164(15) Uani 1 2 d S TU P . .
H24 H -0.0496 0.9013 -0.5000 0.020 Uiso 1 2 calc R U P . .
C17 C 0.0451(4) 0.6607(4) -0.5000 0.0170(14) Uani 1 2 d S TU P . .
C12 C 0.1714(4) 0.0681(3) 0.5000 0.0122(15) Uani 1 2 d S TU P . .
H12 H 0.1379 0.0768 0.5000 0.015 Uiso 1 2 calc R U P . .
C11 C 0.1840(3) 0.0216(3) 0.5000 0.0093(14) Uani 1 2 d S TU P . .
H11 H 0.1587 -0.0012 0.5000 0.011 Uiso 1 2 calc R U P . .
C28 C 0.4174(3) 0.4939(2) 1.1876(10) 0.0124(13) Uani 1 1 d . U . . .
C10 C 0.2659(4) 0.0404(3) 0.5000 0.0105(14) Uani 1 2 d S TU P . .
H10 H 0.2992 0.0309 0.5000 0.013 Uiso 1 2 calc R U P . .
C8 C 0.2068(4) 0.1023(3) 0.5000 0.0140(13) Uani 1 2 d S TU P . .
C26 C 0.0789(4) 0.8671(4) -0.5000 0.0159(15) Uani 1 2 d S TU P . .
H26 H 0.1126 0.8592 -0.5000 0.019 Uiso 1 2 calc R U P . .
C27 C 0.3301(2) 0.4392(2) 0.8055(10) 0.0110(12) Uani 1 1 d . U . . .
C6 C 0.1947(4) 0.2257(4) 0.5000 0.0190(14) Uani 1 2 d S TU P . .
C15 C 0.0662(4) 0.5797(3) -0.5000 0.0125(15) Uani 1 2 d S TU P . .
H15 H 0.0908 0.5564 -0.5000 0.015 Uiso 1 2 calc R U P . .
C19 C -0.0150(3) 0.6005(3) -0.5000 0.0104(14) Uani 1 2 d S TU P . .
H19 H -0.0485 0.5918 -0.5000 0.013 Uiso 1 2 calc R U P . .
C5 C 0.1885(4) 0.3569(3) 0.5000 0.0104(14) Uani 1 2 d S TU P . .
H5 H 0.1639 0.3803 0.5000 0.012 Uiso 1 2 calc R U P . .
C14 C 0.0765(2) 0.4802(2) -0.1958(10) 0.0107(13) Uani 1 1 d . U . . .
N4 N 0.0291(3) 0.7458(3) -0.5000 0.0211(15) Uani 1 2 d S TU P . .
C7 C 0.1928(4) 0.1517(4) 0.5000 0.0202(14) Uani 1 2 d S TU P . .
C9 C 0.2554(4) 0.0872(4) 0.5000 0.0125(15) Uani 1 2 d S TU P . .
H9 H 0.2812 0.1094 0.5000 0.015 Uiso 1 2 calc R U P . .
C23 C -0.0049(4) 0.8456(4) -0.5000 0.0177(15) Uani 1 2 d S TU P . .
H23 H -0.0302 0.8229 -0.5000 0.021 Uiso 1 2 calc R U P . .
C22 C 0.0437(4) 0.8318(4) -0.5000 0.0180(14) Uani 1 2 d S TU P . .
C16 C 0.0803(4) 0.6256(3) -0.5000 0.0145(15) Uani 1 2 d S TU P . .
H16 H 0.1140 0.6335 -0.5000 0.017 Uiso 1 2 calc R U P . .
C2 C 0.2580(4) 0.2893(4) 0.5000 0.0122(15) Uani 1 2 d S TU P . .
H2 H 0.2832 0.2666 0.5000 0.015 Uiso 1 2 calc R U P . .
C4 C 0.1741(4) 0.3105(3) 0.5000 0.0115(15) Uani 1 2 d S TU P . .
H4 H 0.1403 0.3027 0.5000 0.014 Uiso 1 2 calc R U P . .
C25 C 0.0651(4) 0.9128(3) -0.5000 0.0138(15) Uani 1 2 d S TU P . .
H25 H 0.0897 0.9363 -0.5000 0.017 Uiso 1 2 calc R U P . .
C18 C -0.0035(4) 0.6469(3) -0.5000 0.0132(15) Uani 1 2 d S TU P . .
H18 H -0.0287 0.6697 -0.5000 0.016 Uiso 1 2 calc R U P . .
C21 C 0.0591(4) 0.7833(4) -0.5000 0.0218(14) Uani 1 2 d S TU P . .
C1 C 0.2690(4) 0.3360(3) 0.5000 0.0099(14) Uani 1 2 d S TU P . .
H1 H 0.3025 0.3448 0.5000 0.012 Uiso 1 2 calc R U P . .
C20 C 0.0588(4) 0.7099(4) -0.5000 0.0223(14) Uani 1 2 d S TU P . .
N3 N 0.1054(4) 0.7725(3) -0.5000 0.0302(16) Uani 1 2 d S TU P . .
N2 N 0.1042(4) 0.7248(3) -0.5000 0.0303(16) Uani 1 2 d S TU P . .
H2A H 0.1302 0.7067 -0.5000 0.036 Uiso 1 2 calc R U P . .
N10 N 0.1486(4) 0.2118(3) 0.5000 0.0312(16) Uani 1 2 d S TU P . .
H10A H 0.1230 0.2305 0.5000 0.037 Uiso 1 2 calc R U P . .
N11 N 0.1466(4) 0.1643(3) 0.5000 0.0329(16) Uani 1 2 d S TU P . .
O2 O 0.0686(3) 0.2615(3) 0.3595(16) 0.018(2) Uani 0.5 1 d . . P . .
H2B H 0.0464 0.2456 0.3062 0.021 Uiso 0.5 1 d R U P . .
H2C H 0.0747 0.2874 0.3062 0.021 Uiso 0.5 1 d R U P . .
O4 O 0.2322(6) 0.1025(5) 0.0000 0.071(4) Uani 1 2 d S TU P . .
C40 C 0.2547(5) 0.3315(5) 0.0000 0.0324(19) Uani 1 2 d S TU P . .
C36 C 0.1795(11) 0.2902(8) 0.0000 0.0278(19) Uani 0.5 2 d S TU P . .
C41 C 0.2055(5) 0.3308(4) 0.0000 0.0291(18) Uani 1 2 d S TU P . .
C39 C 0.2801(11) 0.2897(9) 0.0000 0.0335(19) Uani 0.5 2 d S TU P . .
C38 C 0.2494(6) 0.2480(6) 0.0000 0.041(2) Uani 1 2 d S TU P . .
C42 C 0.3314(10) 0.2752(9) 0.0000 0.032(2) Uani 0.5 2 d S TU P . .
N20 N 0.4035(8) 0.2434(7) 0.0000 0.032(2) Uani 0.5 2 d S TU P . .
N19 N 0.3528(9) 0.2365(8) 0.0000 0.034(2) Uani 0.5 2 d S TU P . .
H19A H 0.3382 0.2092 0.0000 0.041 Uiso 0.5 2 calc R U P . .
N21 N 0.3647(8) 0.3094(7) 0.0000 0.029(2) Uani 0.5 2 d S TU P . .
C43 C 0.3984(10) 0.2929(8) 0.0000 0.027(2) Uani 0.5 2 d S TU P . .
C37 C 0.2053(6) 0.2489(5) 0.0000 0.039(2) Uani 1 2 d S TU P . .
N22 N 0.5400(7) 0.3614(7) 0.0000 0.025(2) Uani 0.5 2 d S TU P . .
C47 C 0.4987(9) 0.3847(8) 0.0000 0.024(2) Uani 0.5 2 d S TU P . .
C46 C 0.5384(9) 0.3159(8) 0.0000 0.023(2) Uani 0.5 2 d S TU P . .
C48 C 0.4541(9) 0.3637(8) 0.0000 0.023(2) Uani 0.5 2 d S TU P . .
C44 C 0.4556(9) 0.3155(8) 0.0000 0.023(2) Uani 0.5 2 d S TU P . .
C34 C 0.0668(11) 0.2965(8) 0.0000 0.023(2) Uani 0.5 2 d S TU P . .
N17 N 0.1066(9) 0.2390(7) 0.0000 0.028(2) Uani 0.5 2 d S TU P . .
C35 C 0.1292(10) 0.2802(8) 0.0000 0.027(2) Uani 0.5 2 d S TU P . .
C31 C 0.0037(12) 0.3221(10) 0.0000 0.038(3) Uani 0.5 2 d S TU P . .
C32 C 0.0083(12) 0.3704(10) 0.0000 0.039(3) Uani 0.5 2 d S TU P . .
H32 H 0.0388 0.3862 0.0000 0.047 Uiso 0.5 2 calc R U P . .
N16 N 0.0582(8) 0.2492(7) 0.0000 0.027(2) Uani 0.5 2 d S TU P . .
N18 N 0.0925(9) 0.3120(7) 0.0000 0.025(2) Uani 0.5 2 d S TU P . .
N15 N -0.0815(10) 0.3702(9) 0.0000 0.040(3) Uani 0.5 2 d S TU P . .
C30 C -0.0376(12) 0.3002(11) 0.0000 0.039(3) Uani 0.5 2 d S TU P . .
H30 H -0.0382 0.2671 0.0000 0.046 Uiso 0.5 2 calc R U P . .
C33 C -0.0371(12) 0.3935(11) 0.0000 0.040(3) Uani 0.5 2 d S TU P . .
H33 H -0.0373 0.4266 0.0000 0.048 Uiso 0.5 2 calc R U P . .
C29 C -0.0810(12) 0.3249(11) 0.0000 0.039(3) Uani 0.5 2 d S TU P . .
H29 H -0.1110 0.3083 0.0000 0.047 Uiso 0.5 2 calc R U P . .
O3 O 0.3165(7) 0.1411(6) 0.0000 0.145(9) Uani 1 2 d S TU P . .
C49 C 0.2303(10) 0.0526(7) 0.0000 0.075(6) Uani 1 2 d S TU P . .
O5 O 0.1405(6) 0.1368(6) 0.0000 0.134(9) Uani 1 2 d S TU P . .
C45 C 0.4966(18) 0.2931(18) 0.0000 0.022(2) Uani 0.25 2 d S TU P . .
C45A C 0.4902(18) 0.3192(18) 0.0000 0.022(2) Uani 0.25 2 d S TU P . .
O1 O 0.1833(4) 0.6802(4) -0.3444(16) 0.021(2) Uani 0.5 1 d . . P . .
H1A H 0.2045 0.6972 -0.2905 0.025 Uiso 0.5 1 d R U P . .
H1B H 0.1779 0.6543 -0.2905 0.025 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt2 C28 1.978(7) . ?
Pt2 C28 1.978(7) 6_557 ?
Pt2 C27 1.990(7) . ?
Pt2 C27 1.990(7) 6_557 ?
Pt1 C13 1.986(7) . ?
Pt1 C13 1.986(7) 6 ?
Pt1 C14 1.988(7) . ?
Pt1 C14 1.988(7) 6 ?
Fe1 N6 1.928(6) . ?
Fe1 N6 1.928(6) 5_564 ?
Fe1 N6 1.928(6) 6_554 ?
Fe1 N6 1.928(6) 2_565 ?
Fe1 N1 1.966(8) 5_564 ?
Fe1 N1 1.966(8) . ?
Fe3 N14 2.151(6) 5_668 ?
Fe3 N14 2.151(6) 6_558 ?
Fe3 N14 2.151(6) 2_665 ?
Fe3 N14 2.151(6) . ?
Fe3 N5 2.172(8) 3_546 ?
Fe3 N5 2.172(8) 7_677 ?
Fe2 N7 1.924(6) 6_556 ?
Fe2 N7 1.924(6) . ?
Fe2 N8 1.940(6) . ?
Fe2 N8 1.940(6) 6_556 ?
Fe2 N9 1.996(8) . ?
Fe2 N13 2.035(8) 3_556 ?
N6 C14 1.154(9) . ?
N8 C27 1.155(9) . ?
N13 C11 1.338(12) . ?
N13 C10 1.359(13) . ?
N13 Fe2 2.035(8) 3_546 ?
N1 C15 1.342(13) . ?
N1 C19 1.358(12) . ?
N5 C24 1.333(13) . ?
N5 C25 1.354(13) . ?
N5 Fe3 2.172(8) 3_556 ?
N14 C28 1.153(9) . ?
N9 C5 1.334(13) . ?
N9 C1 1.350(13) . ?
N7 C13 1.156(9) . ?
N12 C6 1.314(14) . ?
N12 C7 1.369(13) . ?
C3 C4 1.383(14) . ?
C3 C2 1.394(14) . ?
C3 C6 1.485(14) . ?
C24 C23 1.377(15) . ?
C24 H24 0.9500 . ?
C17 C18 1.388(14) . ?
C17 C16 1.391(14) . ?
C17 C20 1.458(14) . ?
C12 C8 1.377(14) . ?
C12 C11 1.377(13) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C10 C9 1.371(15) . ?
C10 H10 0.9500 . ?
C8 C9 1.400(14) . ?
C8 C7 1.464(14) . ?
C26 C25 1.364(14) . ?
C26 C22 1.394(15) . ?
C26 H26 0.9500 . ?
C6 N10 1.323(15) . ?
C15 C16 1.370(14) . ?
C15 H15 0.9500 . ?
C19 C18 1.368(14) . ?
C19 H19 0.9500 . ?
C5 C4 1.386(13) . ?
C5 H5 0.9500 . ?
N4 C20 1.311(14) . ?
N4 C21 1.351(14) . ?
C7 N11 1.314(15) . ?
C9 H9 0.9500 . ?
C23 C22 1.388(15) . ?
C23 H23 0.9500 . ?
C22 C21 1.453(14) . ?
C16 H16 0.9500 . ?
C2 C1 1.371(14) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C18 H18 0.9500 . ?
C21 N3 1.306(15) . ?
C1 H1 0.9500 . ?
C20 N2 1.314(15) . ?
N3 N2 1.366(13) . ?
N2 H2A 0.8800 . ?
N10 N11 1.361(14) . ?
N10 H10A 0.8800 . ?
O2 H2B 0.8500 . ?
O2 H2C 0.8499 . ?
O4 C49 1.43(2) . ?
C40 C41 1.348(19) . ?
C40 C39 1.38(3) . ?
C36 C41 1.36(3) . ?
C36 C37 1.38(3) . ?
C36 C35 1.41(4) . ?
C39 C38 1.46(3) . ?
C39 C42 1.46(4) . ?
C38 C37 1.21(2) . ?
C42 N19 1.25(3) . ?
C42 N21 1.34(3) . ?
C42 C43 1.90(4) . ?
N20 N19 1.40(3) . ?
N20 C43 1.42(3) . ?
N19 H19A 0.8800 . ?
N21 C43 1.04(3) . ?
C43 C44 1.70(4) . ?
N22 C46 1.31(3) . ?
N22 C47 1.31(3) . ?
N22 C45A 1.82(5) . ?
C47 C48 1.36(3) . ?
C47 C45A 1.89(6) . ?
C46 C45 1.32(6) . ?
C46 C45A 1.32(6) . ?
C46 N16 1.94(3) 7_665 ?
C48 C44 1.38(3) . ?
C48 C45A 1.61(6) . ?
C44 C45A 0.95(5) . ?
C44 C45 1.29(6) . ?
C34 N18 0.83(3) . ?
C34 N16 1.37(3) . ?
C34 C35 1.77(4) . ?
C34 C31 1.88(4) . ?
N17 C35 1.33(3) . ?
N17 N16 1.36(3) . ?
C35 N18 1.36(3) . ?
C31 C30 1.29(4) . ?
C31 C32 1.39(4) . ?
C32 C33 1.41(4) . ?
C32 H32 0.9500 . ?
N16 C46 1.94(3) 7_565 ?
N15 C29 1.30(4) . ?
N15 C33 1.39(4) . ?
C30 C29 1.38(4) . ?
C30 H30 0.9500 . ?
C33 H33 0.9500 . ?
C29 H29 0.9500 . ?
C45 C45A 0.77(5) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8501 . ?

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
C28 Pt2 C28 86.1(4) . 6_557 ?
C28 Pt2 C27 177.0(3) . . ?
C28 Pt2 C27 92.2(3) 6_557 . ?
C28 Pt2 C27 92.2(3) . 6_557 ?
C28 Pt2 C27 177.0(3) 6_557 6_557 ?
C27 Pt2 C27 89.4(4) . 6_557 ?
C13 Pt1 C13 90.5(4) . 6 ?
C13 Pt1 C14 179.9(3) . . ?
C13 Pt1 C14 89.6(3) 6 . ?
C13 Pt1 C14 89.6(3) . 6 ?
C13 Pt1 C14 179.9(3) 6 6 ?
C14 Pt1 C14 90.3(4) . 6 ?
N6 Fe1 N6 180.0 . 5_564 ?
N6 Fe1 N6 90.6(3) . 6_554 ?
N6 Fe1 N6 89.4(3) 5_564 6_554 ?
N6 Fe1 N6 89.4(3) . 2_565 ?
N6 Fe1 N6 90.6(3) 5_564 2_565 ?
N6 Fe1 N6 180.0(4) 6_554 2_565 ?
N6 Fe1 N1 90.3(2) . 5_564 ?
N6 Fe1 N1 89.7(2) 5_564 5_564 ?
N6 Fe1 N1 90.3(2) 6_554 5_564 ?
N6 Fe1 N1 89.7(2) 2_565 5_564 ?
N6 Fe1 N1 89.7(2) . . ?
N6 Fe1 N1 90.3(2) 5_564 . ?
N6 Fe1 N1 89.7(2) 6_554 . ?
N6 Fe1 N1 90.3(2) 2_565 . ?
N1 Fe1 N1 180.0 5_564 . ?
N14 Fe3 N14 91.2(3) 5_668 6_558 ?
N14 Fe3 N14 88.8(3) 5_668 2_665 ?
N14 Fe3 N14 180.0 6_558 2_665 ?
N14 Fe3 N14 180.0 5_668 . ?
N14 Fe3 N14 88.8(3) 6_558 . ?
N14 Fe3 N14 91.2(3) 2_665 . ?
N14 Fe3 N5 91.5(2) 5_668 3_546 ?
N14 Fe3 N5 88.5(2) 6_558 3_546 ?
N14 Fe3 N5 91.5(2) 2_665 3_546 ?
N14 Fe3 N5 88.5(2) . 3_546 ?
N14 Fe3 N5 88.5(2) 5_668 7_677 ?
N14 Fe3 N5 91.5(2) 6_558 7_677 ?
N14 Fe3 N5 88.5(2) 2_665 7_677 ?
N14 Fe3 N5 91.5(2) . 7_677 ?
N5 Fe3 N5 180.0 3_546 7_677 ?
N7 Fe2 N7 90.6(3) 6_556 . ?
N7 Fe2 N8 89.3(2) 6_556 . ?
N7 Fe2 N8 176.7(2) . . ?
N7 Fe2 N8 176.7(2) 6_556 6_556 ?
N7 Fe2 N8 89.3(2) . 6_556 ?
N8 Fe2 N8 90.7(3) . 6_556 ?
N7 Fe2 N9 90.0(2) 6_556 . ?
N7 Fe2 N9 90.0(2) . . ?
N8 Fe2 N9 93.3(2) . . ?
N8 Fe2 N9 93.3(2) 6_556 . ?
N7 Fe2 N13 89.5(2) 6_556 3_556 ?
N7 Fe2 N13 89.5(2) . 3_556 ?
N8 Fe2 N13 87.2(2) . 3_556 ?
N8 Fe2 N13 87.2(2) 6_556 3_556 ?
N9 Fe2 N13 179.4(3) . 3_556 ?
C14 N6 Fe1 179.8(7) . . ?
C27 N8 Fe2 161.0(5) . . ?
C11 N13 C10 117.6(8) . . ?
C11 N13 Fe2 121.1(6) . 3_546 ?
C10 N13 Fe2 121.3(7) . 3_546 ?
C15 N1 C19 116.8(8) . . ?
C15 N1 Fe1 122.4(7) . . ?
C19 N1 Fe1 120.8(6) . . ?
C24 N5 C25 117.7(9) . . ?
C24 N5 Fe3 123.3(7) . 3_556 ?
C25 N5 Fe3 119.0(6) . 3_556 ?
C28 N14 Fe3 148.8(5) . . ?
C5 N9 C1 116.6(8) . . ?
C5 N9 Fe2 120.5(7) . . ?
C1 N9 Fe2 122.9(7) . . ?
C13 N7 Fe2 179.6(6) . . ?
C6 N12 C7 104.4(9) . . ?
N7 C13 Pt1 179.3(6) . . ?
C4 C3 C2 117.6(9) . . ?
C4 C3 C6 120.8(9) . . ?
C2 C3 C6 121.6(9) . . ?
N5 C24 C23 123.2(10) . . ?
N5 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C18 C17 C16 117.2(9) . . ?
C18 C17 C20 121.5(9) . . ?
C16 C17 C20 121.3(9) . . ?
C8 C12 C11 120.9(9) . . ?
C8 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N13 C11 C12 122.4(9) . . ?
N13 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
N14 C28 Pt2 176.1(6) . . ?
N13 C10 C9 122.4(10) . . ?
N13 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C8 C9 116.7(9) . . ?
C12 C8 C7 120.1(9) . . ?
C9 C8 C7 123.2(9) . . ?
C25 C26 C22 120.3(10) . . ?
C25 C26 H26 119.9 . . ?
C22 C26 H26 119.9 . . ?
N8 C27 Pt2 170.4(6) . . ?
N12 C6 N10 109.8(9) . . ?
N12 C6 C3 127.3(10) . . ?
N10 C6 C3 122.9(9) . . ?
N1 C15 C16 123.2(9) . . ?
N1 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
N1 C19 C18 123.0(9) . . ?
N1 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N9 C5 C4 123.2(9) . . ?
N9 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N6 C14 Pt1 179.5(6) . . ?
C20 N4 C21 104.3(9) . . ?
N11 C7 N12 112.2(9) . . ?
N11 C7 C8 121.2(9) . . ?
N12 C7 C8 126.5(9) . . ?
C10 C9 C8 120.1(10) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C24 C23 C22 119.4(10) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C22 C26 117.2(10) . . ?
C23 C22 C21 123.4(10) . . ?
C26 C22 C21 119.5(9) . . ?
C15 C16 C17 119.9(9) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C1 C2 C3 118.9(9) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C3 C4 C5 119.6(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N5 C25 C26 122.3(9) . . ?
N5 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C19 C18 C17 119.9(10) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N3 C21 N4 113.7(9) . . ?
N3 C21 C22 120.6(10) . . ?
N4 C21 C22 125.7(10) . . ?
N9 C1 C2 124.0(10) . . ?
N9 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
N4 C20 N2 109.4(9) . . ?
N4 C20 C17 126.7(10) . . ?
N2 C20 C17 123.9(10) . . ?
C21 N3 N2 102.3(9) . . ?
C20 N2 N3 110.3(10) . . ?
C20 N2 H2A 124.8 . . ?
N3 N2 H2A 124.8 . . ?
C6 N10 N11 109.7(9) . . ?
C6 N10 H10A 125.1 . . ?
N11 N10 H10A 125.1 . . ?
C7 N11 N10 103.8(9) . . ?
H2B O2 H2C 113.8 . . ?
C41 C40 C39 119.2(17) . . ?
C41 C36 C37 118(2) . . ?
C41 C36 C35 133(2) . . ?
C37 C36 C35 109(2) . . ?
C40 C41 C36 122.3(17) . . ?
C40 C39 C38 115(2) . . ?
C40 C39 C42 136(2) . . ?
C38 C39 C42 109(2) . . ?
C37 C38 C39 123.9(18) . . ?
N19 C42 N21 109(2) . . ?
N19 C42 C39 134(3) . . ?
N21 C42 C39 117(2) . . ?
N19 C42 C43 77.5(19) . . ?
N21 C42 C43 31.6(13) . . ?
C39 C42 C43 148(2) . . ?
N19 N20 C43 92.4(19) . . ?
C42 N19 N20 110(2) . . ?
C42 N19 H19A 125.1 . . ?
N20 N19 H19A 125.1 . . ?
C43 N21 C42 106(2) . . ?
N21 C43 N20 123(3) . . ?
N21 C43 C44 130(2) . . ?
N20 C43 C44 107(2) . . ?
N21 C43 C42 42.6(17) . . ?
N20 C43 C42 80.3(17) . . ?
C44 C43 C42 172.9(19) . . ?
C38 C37 C36 122.1(19) . . ?
C46 N22 C47 119(2) . . ?
C46 N22 C45A 46(2) . . ?
C47 N22 C45A 72(2) . . ?
N22 C47 C48 123(2) . . ?
N22 C47 C45A 66(2) . . ?
C48 C47 C45A 57(2) . . ?
N22 C46 C45 122(3) . . ?
N22 C46 C45A 88(3) . . ?
C45 C46 C45A 34(2) . . ?
N22 C46 N16 162(2) . 7_665 ?
C45 C46 N16 77(3) . 7_665 ?
C45A C46 N16 110(3) . 7_665 ?
C47 C48 C44 115(2) . . ?
C47 C48 C45A 78(2) . . ?
C44 C48 C45A 36(2) . . ?
C45A C44 C45 36(3) . . ?
C45A C44 C48 85(4) . . ?
C45 C44 C48 121(3) . . ?
C45A C44 C43 164(4) . . ?
C45 C44 C43 128(3) . . ?
C48 C44 C43 111(2) . . ?
N18 C34 N16 132(3) . . ?
N18 C34 C35 48(2) . . ?
N16 C34 C35 84.6(18) . . ?
N18 C34 C31 125(3) . . ?
N16 C34 C31 103(2) . . ?
C35 C34 C31 172(2) . . ?
C35 N17 N16 105(2) . . ?
N17 C35 N18 105(2) . . ?
N17 C35 C36 129(2) . . ?
N18 C35 C36 126(2) . . ?
N17 C35 C34 77.6(18) . . ?
N18 C35 C34 26.9(12) . . ?
C36 C35 C34 153(2) . . ?
C30 C31 C32 124(3) . . ?
C30 C31 C34 128(3) . . ?
C32 C31 C34 108(3) . . ?
C31 C32 C33 113(3) . . ?
C31 C32 H32 123.6 . . ?
C33 C32 H32 123.6 . . ?
N17 N16 C34 93(2) . . ?
N17 N16 C46 93.9(16) . 7_565 ?
C34 N16 C46 174(2) . 7_565 ?
C34 N18 C35 105(3) . . ?
C29 N15 C33 118(3) . . ?
C31 C30 C29 120(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N15 C33 C32 123(3) . . ?
N15 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
N15 C29 C30 121(3) . . ?
N15 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C45A C45 C44 47(5) . . ?
C45A C45 C46 74(6) . . ?
C44 C45 C46 121(4) . . ?
C45 C45A C44 97(7) . . ?
C45 C45A C46 73(6) . . ?
C44 C45A C46 169(6) . . ?
C45 C45A C48 155(7) . . ?
C44 C45A C48 59(3) . . ?
C46 C45A C48 132(4) . . ?
C45 C45A N22 118(6) . . ?
C44 C45A N22 145(5) . . ?
C46 C45A N22 46(2) . . ?
C48 C45A N22 86(3) . . ?
C45 C45A C47 160(7) . . ?
C44 C45A C47 103(4) . . ?
C46 C45A C47 87(3) . . ?
C48 C45A C47 44.8(18) . . ?
N22 C45A C47 41.4(15) . . ?
H1A O1 H1B 114.2 . . ?

_refine_diff_density_max         3.522
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.220

####################################################################### 
# 
# 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_p-150K
_database_code_depnum_ccdc_archive 'CCDC 1581258'
_audit_update_record             
;
2017-10-21 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 Fe N11.50 Pt'
_chemical_formula_weight         676.28

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'
Fe Fe -1.1336 3.1974 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_H-M_alt        'P m m a'
_space_group_name_Hall           '-P 2a 2a'

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

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

_cell_length_a                   27.4940(13)
_cell_length_b                   7.2434(3)
_cell_length_c                   14.3883(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2865.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4059
_cell_measurement_theta_min      5.7430
_cell_measurement_theta_max      65.4760

_exptl_crystal_description       rodlike
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             1266
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    13.313
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8665
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.467
_diffrn_reflns_theta_max         65.939
_diffrn_reflns_theta_full        65.939
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             2700
_reflns_number_gt                2441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1145P)²+52.1116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2700
_refine_ls_number_parameters     337
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1775
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.006

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 0.37504(2) 0.5000 0.06645(3) 0.0165(3) Uani 1 2 d S T P . .
Fe2 Fe 0.5000 1.0000 0.0000 0.0112(6) Uani 1 4 d S T P . .
Fe1 Fe 0.2500 0.0000 0.12641(18) 0.0134(6) Uani 1 4 d S T P . .
N11 N 0.2998(3) 0.1966(14) 0.1229(8) 0.047(2) Uani 1 1 d . U . . .
C24 C 0.3280(4) 0.3052(17) 0.1033(11) 0.046(2) Uani 1 1 d . U . . .
N12 N 0.4490(4) 0.8006(14) 0.0046(9) 0.052(2) Uani 1 1 d . U . . .
C9 C 0.2500 0.0000 0.8284(18) 0.043(3) Uani 1 4 d S TU P . .
C25 C 0.4211(4) 0.6923(17) 0.0269(11) 0.047(2) Uani 1 1 d . U . . .
C4 C 0.2500 0.0000 0.4261(16) 0.037(3) Uani 1 4 d S TU P . .
C16 C 0.4995(10) 1.0000 -0.3014(19) 0.026(2) Uani 0.5 2 d S TU P . .
N1 N 0.2647(8) 0.0000 0.2613(19) 0.034(3) Uani 0.5 2 d S TU P . .
N7 N 0.5200(8) 1.0000 -0.155(2) 0.027(2) Uani 0.5 2 d S TU P . .
N6 N 0.4805(8) 1.0000 -0.1314(17) 0.027(2) Uani 0.5 2 d S TU P . .
C12 C 0.3294(12) 0.0000 0.863(3) 0.042(3) Uani 0.5 2 d S TU P . .
C11 C 0.3156(12) 0.0000 0.959(3) 0.042(3) Uani 0.5 2 d S TU P . .
C13 C 0.4325(10) 1.0000 -0.159(2) 0.027(2) Uani 0.5 2 d S TU P . .
N4 N 0.2788(9) 0.0000 0.6253(19) 0.040(3) Uani 0.5 2 d S TU P . .
C8 C 0.2947(11) 0.0000 0.793(2) 0.042(3) Uani 0.5 2 d S TU P . .
C1 C 0.3110(11) 0.0000 0.290(2) 0.034(3) Uani 0.5 2 d S TU P . .
C22 C 0.5649(10) 1.0000 -0.177(2) 0.027(2) Uani 0.5 2 d S TU P . .
N10 N 0.4712(9) 1.0000 -0.4927(18) 0.035(3) Uani 0.5 2 d S TU P . .
C20 C 0.5423(10) 1.0000 -0.339(2) 0.026(3) Uani 0.5 2 d S TU P . .
C21 C 0.5800(10) 1.0000 -0.272(2) 0.027(3) Uani 0.5 2 d S TU P . .
C14 C 0.4195(10) 1.0000 -0.251(2) 0.027(2) Uani 0.5 2 d S TU P . .
C3 C 0.2932(11) 0.0000 0.454(2) 0.037(3) Uani 0.5 2 d S TU P . .
C7 C 0.3083(12) 0.0000 0.696(2) 0.042(3) Uani 0.5 2 d S TU P . .
C23 C 0.4842(10) 1.0000 -0.216(2) 0.027(2) Uani 0.5 2 d S TU P . .
C2 C 0.3257(11) 0.0000 0.381(2) 0.036(3) Uani 0.5 2 d S TU P . .
N3 N 0.3541(10) 0.0000 0.671(2) 0.044(3) Uani 0.5 2 d S TU P . .
C18 C 0.4403(11) 1.0000 -0.418(2) 0.033(2) Uani 0.5 2 d S TU P . .
C6 C 0.3065(12) 0.0000 0.553(2) 0.040(3) Uani 0.5 2 d S TU P . .
C5 C 0.2692(11) 0.0000 0.326(2) 0.035(3) Uani 0.5 2 d S TU P . .
C19 C 0.4383(12) 1.0000 -0.562(2) 0.036(3) Uani 0.5 2 d S TU P . .
C10 C 0.2658(6) 0.0000 0.9278(14) 0.044(3) Uani 1 2 d S TU P . .
C15 C 0.4555(10) 1.0000 -0.319(2) 0.028(2) Uani 0.5 2 d S TU P . .
C17 C 0.5137(11) 1.0000 -0.202(2) 0.027(2) Uani 0.5 2 d S TU P . .
N5 N 0.2718(10) 0.0000 0.986(2) 0.041(3) Uani 0.5 2 d S TU P . .
C31 C 0.4156(18) -0.5000 0.407(3) 0.064(3) Uani 0.5 2 d S TU P . .
C33 C 0.2500 -0.5000 0.512(2) 0.066(3) Uani 1 4 d S TU P . .
C35 C 0.2500 -0.5000 0.345(2) 0.067(3) Uani 1 4 d S TU P . .
N17 N 0.3237(9) -0.5000 0.4273(14) 0.0662(18) Uani 0.5 2 d S TU P . .
C37 C 0.3237(9) -0.5000 0.4273(14) 0.0662(18) Uani 0.5 2 d S TU P . .
C36 C 0.2861(18) -0.5000 0.341(3) 0.066(2) Uani 0.5 2 d S TU P . .
C30 C 0.5052(18) -0.5000 0.232(3) 0.067(4) Uani 0.5 2 d S TU P . .
C34 C 0.281(2) -0.5000 0.435(3) 0.066(2) Uani 0.5 2 d S TU P . .
N16 N 0.3692(14) -0.5000 0.377(3) 0.065(2) Uani 0.5 2 d S TU P . .
C32 C 0.2978(18) -0.5000 0.498(4) 0.066(2) Uani 0.5 2 d S TU P . .
N15 N 0.3565(15) -0.5000 0.525(3) 0.066(2) Uani 0.5 2 d S TU P . .
N14 N 0.4083(14) -0.5000 0.515(3) 0.066(3) Uani 0.5 2 d S TU P . .
C27 C 0.499(2) -0.5000 0.419(3) 0.067(3) Uani 0.5 2 d S TU P . .
N13 N 0.5440(15) -0.5000 0.278(3) 0.068(4) Uani 0.5 2 d S TU P . .
C26 C 0.5406(18) -0.5000 0.373(3) 0.068(4) Uani 0.5 2 d S TU P . .
C29 C 0.4574(18) -0.5000 0.276(3) 0.066(3) Uani 0.5 2 d S TU P . .
C28 C 0.4535(19) -0.5000 0.377(3) 0.066(3) Uani 0.5 2 d S TU P . .
N9 N 0.3948(9) 1.0000 -0.5449(19) 0.036(3) Uani 0.5 2 d S TU P . .
N8 N 0.3959(10) 1.0000 -0.4510(18) 0.035(3) Uani 0.5 2 d S TU P . .
N2 N 0.3512(11) 0.0000 0.579(2) 0.043(3) Uani 0.5 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C25 1.966(12) . ?
Pt1 C25 1.966(12) 7_565 ?
Pt1 C24 1.986(12) . ?
Pt1 C24 1.986(12) 7_565 ?
Fe2 N6 1.97(2) . ?
Fe2 N6 1.97(2) 5_675 ?
Fe2 N12 2.015(10) . ?
Fe2 N12 2.015(10) 5_675 ?
Fe2 N12 2.015(10) 7_575 ?
Fe2 N12 2.015(10) 3_655 ?
Fe2 N7 2.30(3) . ?
Fe2 N7 2.30(3) 5_675 ?
Fe1 N11 1.977(10) 2 ?
Fe1 N11 1.977(10) . ?
Fe1 N11 1.977(10) 8_655 ?
Fe1 N11 1.977(10) 7 ?
Fe1 N1 1.98(3) . ?
Fe1 N1 1.98(3) 2 ?
Fe1 N5 2.10(3) 2_554 ?
Fe1 N5 2.10(3) 1_554 ?
N11 C24 1.140(16) . ?
N12 C25 1.143(15) . ?
C9 C8 1.33(3) . ?
C9 C8 1.33(3) 2 ?
C9 C10 1.49(3) . ?
C9 C10 1.49(3) 2 ?
C4 C3 1.25(3) . ?
C4 C3 1.25(3) 2 ?
C4 C5 1.53(4) 2 ?
C4 C5 1.53(4) . ?
C16 C15 1.24(4) . ?
C16 C20 1.29(4) . ?
C16 C23 1.30(4) . ?
C16 C17 1.48(4) . ?
N1 N1 0.81(4) 2 ?
N1 C5 0.94(4) . ?
N1 C5 1.32(4) 2 ?
N1 C1 1.34(4) . ?
N7 C17 0.70(3) . ?
N7 N6 1.14(3) . ?
N7 C22 1.27(4) . ?
N7 C23 1.31(4) . ?
N6 C23 1.22(4) . ?
N6 C17 1.37(4) . ?
N6 C13 1.38(4) . ?
C12 C8 1.39(5) . ?
C12 C11 1.42(5) . ?
C12 C10 1.98(4) . ?
C11 N5 1.27(4) . ?
C11 C10 1.44(4) . ?
C13 C14 1.37(4) . ?
C13 C23 1.64(4) . ?
N4 C6 1.29(4) . ?
N4 C7 1.30(4) . ?
N4 N4 1.58(5) 2 ?
C8 C7 1.45(5) . ?
C1 C5 1.27(4) . ?
C1 C2 1.38(5) . ?
C22 C21 1.42(4) . ?
C22 C17 1.45(4) . ?
N10 C19 1.35(4) . ?
N10 C18 1.37(4) . ?
N10 N10 1.60(5) 5_674 ?
C20 C21 1.42(4) . ?
C20 C19 1.52(4) 5_674 ?
C14 C15 1.40(4) . ?
C14 C23 1.85(4) . ?
C3 C2 1.38(5) . ?
C3 C6 1.46(5) . ?
C3 C5 1.96(5) . ?
C7 N3 1.31(4) . ?
C23 C17 0.83(3) . ?
C23 C15 1.69(4) . ?
C2 C5 1.74(4) . ?
N3 N2 1.32(4) . ?
C18 N8 1.31(4) . ?
C18 C15 1.48(4) . ?
C6 N2 1.29(5) . ?
C5 C5 1.06(6) 2 ?
C5 N1 1.32(4) 2 ?
C19 N9 1.22(4) . ?
C19 C20 1.52(4) 5_674 ?
C10 N5 0.86(3) . ?
C10 C10 0.87(3) 2 ?
C10 N5 1.34(3) 2 ?
N5 N5 1.20(5) 2 ?
N5 C10 1.34(3) 2 ?
N5 Fe1 2.10(3) 1_556 ?
C31 C28 1.13(6) . ?
C31 N16 1.35(6) . ?
C31 N14 1.56(6) . ?
C33 C32 1.33(5) 2_545 ?
C33 C32 1.33(5) . ?
C33 C34 1.40(6) . ?
C33 C34 1.40(6) 2_545 ?
C35 C36 1.00(5) 2_545 ?
C35 C36 1.00(5) . ?
C35 C34 1.56(6) 2_545 ?
C35 C34 1.56(6) . ?
N17 C34 1.17(6) . ?
N17 C32 1.24(5) . ?
N17 N16 1.45(4) . ?
N17 C36 1.62(5) . ?
N17 N15 1.67(5) . ?
C36 C34 1.37(7) . ?
C36 C36 1.99(10) 2_545 ?
C30 N13 1.25(6) . ?
C30 C29 1.45(7) . ?
C34 C32 1.00(6) . ?
C34 C34 1.73(11) 2_545 ?
C32 N15 1.66(6) . ?
N15 N14 1.43(6) . ?
C27 C26 1.32(7) . ?
C27 C28 1.40(7) . ?
N13 C26 1.36(6) . ?
C29 C28 1.46(7) . ?
N9 N8 1.35(4) . ?
N8 N2 1.30(4) 1_564 ?
N2 N8 1.30(4) 1_546 ?

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
C25 Pt1 C25 90.3(7) . 7_565 ?
C25 Pt1 C24 178.6(6) . . ?
C25 Pt1 C24 89.6(5) 7_565 . ?
C25 Pt1 C24 89.6(5) . 7_565 ?
C25 Pt1 C24 178.6(6) 7_565 7_565 ?
C24 Pt1 C24 90.6(6) . 7_565 ?
N6 Fe2 N6 180.0 . 5_675 ?
N6 Fe2 N12 80.9(6) . . ?
N6 Fe2 N12 99.1(6) 5_675 . ?
N6 Fe2 N12 99.1(6) . 5_675 ?
N6 Fe2 N12 80.9(6) 5_675 5_675 ?
N12 Fe2 N12 180.0 . 5_675 ?
N6 Fe2 N12 80.9(6) . 7_575 ?
N6 Fe2 N12 99.1(6) 5_675 7_575 ?
N12 Fe2 N12 91.6(5) . 7_575 ?
N12 Fe2 N12 88.4(5) 5_675 7_575 ?
N6 Fe2 N12 99.1(6) . 3_655 ?
N6 Fe2 N12 80.9(6) 5_675 3_655 ?
N12 Fe2 N12 88.4(5) . 3_655 ?
N12 Fe2 N12 91.6(5) 5_675 3_655 ?
N12 Fe2 N12 180.0(4) 7_575 3_655 ?
N6 Fe2 N7 29.7(9) . . ?
N6 Fe2 N7 150.3(9) 5_675 . ?
N12 Fe2 N7 101.5(6) . . ?
N12 Fe2 N7 78.5(6) 5_675 . ?
N12 Fe2 N7 101.5(6) 7_575 . ?
N12 Fe2 N7 78.5(6) 3_655 . ?
N6 Fe2 N7 150.3(9) . 5_675 ?
N6 Fe2 N7 29.7(9) 5_675 5_675 ?
N12 Fe2 N7 78.5(6) . 5_675 ?
N12 Fe2 N7 101.5(6) 5_675 5_675 ?
N12 Fe2 N7 78.5(6) 7_575 5_675 ?
N12 Fe2 N7 101.5(6) 3_655 5_675 ?
N7 Fe2 N7 180.0 . 5_675 ?
N11 Fe1 N11 177.0(7) 2 . ?
N11 Fe1 N11 92.2(6) 2 8_655 ?
N11 Fe1 N11 87.7(6) . 8_655 ?
N11 Fe1 N11 87.7(6) 2 7 ?
N11 Fe1 N11 92.2(6) . 7 ?
N11 Fe1 N11 177.0(7) 8_655 7 ?
N11 Fe1 N1 99.6(5) 2 . ?
N11 Fe1 N1 83.3(6) . . ?
N11 Fe1 N1 99.6(5) 8_655 . ?
N11 Fe1 N1 83.3(6) 7 . ?
N11 Fe1 N1 83.3(6) 2 2 ?
N11 Fe1 N1 99.6(5) . 2 ?
N11 Fe1 N1 83.3(6) 8_655 2 ?
N11 Fe1 N1 99.6(5) 7 2 ?
N1 Fe1 N1 23.6(12) . 2 ?
N11 Fe1 N5 77.1(6) 2 2_554 ?
N11 Fe1 N5 99.9(6) . 2_554 ?
N11 Fe1 N5 77.1(6) 8_655 2_554 ?
N11 Fe1 N5 99.9(6) 7 2_554 ?
N1 Fe1 N5 175.2(10) . 2_554 ?
N1 Fe1 N5 151.7(10) 2 2_554 ?
N11 Fe1 N5 99.9(6) 2 1_554 ?
N11 Fe1 N5 77.1(6) . 1_554 ?
N11 Fe1 N5 99.9(6) 8_655 1_554 ?
N11 Fe1 N5 77.1(6) 7 1_554 ?
N1 Fe1 N5 151.7(10) . 1_554 ?
N1 Fe1 N5 175.2(10) 2 1_554 ?
N5 Fe1 N5 33.1(15) 2_554 1_554 ?
C24 N11 Fe1 167.2(13) . . ?
N11 C24 Pt1 177.7(13) . . ?
C25 N12 Fe2 165.5(13) . . ?
C8 C9 C8 135(4) . 2 ?
C8 C9 C10 95.3(18) . . ?
C8 C9 C10 129(2) 2 . ?
C8 C9 C10 129(2) . 2 ?
C8 C9 C10 95.3(18) 2 2 ?
C10 C9 C10 33.9(14) . 2 ?
N12 C25 Pt1 177.9(11) . . ?
C3 C4 C3 142(4) . 2 ?
C3 C4 C5 129(2) . 2 ?
C3 C4 C5 89(2) 2 2 ?
C3 C4 C5 89(2) . . ?
C3 C4 C5 129(2) 2 . ?
C5 C4 C5 40(2) 2 . ?
C15 C16 C20 143(3) . . ?
C15 C16 C23 83(2) . . ?
C20 C16 C23 133(3) . . ?
C15 C16 C17 117(3) . . ?
C20 C16 C17 99(2) . . ?
C23 C16 C17 34.2(16) . . ?
N1 N1 C5 98(2) 2 . ?
N1 N1 C5 45.0(16) 2 2 ?
C5 N1 C5 52(3) . 2 ?
N1 N1 C1 162.3(18) 2 . ?
C5 N1 C1 65(3) . . ?
C5 N1 C1 117(3) 2 . ?
N1 N1 Fe1 78.2(6) 2 . ?
C5 N1 Fe1 176(3) . . ?
C5 N1 Fe1 123.2(18) 2 . ?
C1 N1 Fe1 119(2) . . ?
C17 N7 N6 93(4) . . ?
C17 N7 C22 90(4) . . ?
N6 N7 C22 177(3) . . ?
C17 N7 C23 34(3) . . ?
N6 N7 C23 59(2) . . ?
C22 N7 C23 124(3) . . ?
C17 N7 Fe2 152(4) . . ?
N6 N7 Fe2 58.7(18) . . ?
C22 N7 Fe2 118(2) . . ?
C23 N7 Fe2 117.6(19) . . ?
N7 N6 C23 68(2) . . ?
N7 N6 C17 30.7(17) . . ?
C23 N6 C17 36.9(18) . . ?
N7 N6 C13 146(3) . . ?
C23 N6 C13 78(2) . . ?
C17 N6 C13 115(3) . . ?
N7 N6 Fe2 92(2) . . ?
C23 N6 Fe2 159(2) . . ?
C17 N6 Fe2 122(2) . . ?
C13 N6 Fe2 122.4(19) . . ?
C8 C12 C11 121(3) . . ?
C8 C12 C10 74(2) . . ?
C11 C12 C10 46.6(18) . . ?
N5 C11 C12 124(3) . . ?
N5 C11 C10 36.4(16) . . ?
C12 C11 C10 87(3) . . ?
C14 C13 N6 122(2) . . ?
C14 C13 C23 75(2) . . ?
N6 C13 C23 46.5(17) . . ?
C6 N4 C7 105(3) . . ?
C6 N4 N4 126.1(19) . 2 ?
C7 N4 N4 128.7(19) . 2 ?
C9 C8 C12 111(3) . . ?
C9 C8 C7 127(3) . . ?
C12 C8 C7 122(3) . . ?
C5 C1 N1 42.3(18) . . ?
C5 C1 C2 82(3) . . ?
N1 C1 C2 125(3) . . ?
N7 C22 C21 121(3) . . ?
N7 C22 C17 28.9(15) . . ?
C21 C22 C17 93(2) . . ?
C19 N10 C18 99(2) . . ?
C19 N10 N10 125(3) . 5_674 ?
C18 N10 N10 136(3) . 5_674 ?
C16 C20 C21 112(3) . . ?
C16 C20 C19 135(3) . 5_674 ?
C21 C20 C19 113(2) . 5_674 ?
C20 C21 C22 116(2) . . ?
C13 C14 C15 120(3) . . ?
C13 C14 C23 59.2(17) . . ?
C15 C14 C23 60.9(18) . . ?
C4 C3 C2 111(3) . . ?
C4 C3 C6 123(3) . . ?
C2 C3 C6 125(3) . . ?
C4 C3 C5 51.4(18) . . ?
C2 C3 C5 60(2) . . ?
C6 C3 C5 175(3) . . ?
N4 C7 N3 113(3) . . ?
N4 C7 C8 126(3) . . ?
N3 C7 C8 121(3) . . ?
C17 C23 N6 82(4) . . ?
C17 C23 C16 84(4) . . ?
N6 C23 C16 166(3) . . ?
C17 C23 N7 28(3) . . ?
N6 C23 N7 53.4(19) . . ?
C16 C23 N7 113(3) . . ?
C17 C23 C13 137(4) . . ?
N6 C23 C13 55.2(19) . . ?
C16 C23 C13 139(3) . . ?
N7 C23 C13 109(2) . . ?
C17 C23 C15 131(4) . . ?
N6 C23 C15 147(3) . . ?
C16 C23 C15 46.7(18) . . ?
N7 C23 C15 159(3) . . ?
C13 C23 C15 92.0(19) . . ?
C17 C23 C14 177(4) . . ?
N6 C23 C14 101(2) . . ?
C16 C23 C14 93(2) . . ?
N7 C23 C14 154(3) . . ?
C13 C23 C14 45.7(15) . . ?
C15 C23 C14 46.3(15) . . ?
C1 C2 C3 123(3) . . ?
C1 C2 C5 46.0(19) . . ?
C3 C2 C5 77(2) . . ?
C7 N3 N2 102(3) . . ?
N8 C18 N10 107(3) . . ?
N8 C18 C15 127(3) . . ?
N10 C18 C15 125(3) . . ?
N2 C6 N4 109(3) . . ?
N2 C6 C3 122(3) . . ?
N4 C6 C3 129(3) . . ?
N1 C5 C5 82(2) . 2 ?
N1 C5 C1 73(3) . . ?
C5 C5 C1 155(2) 2 . ?
N1 C5 N1 37(2) . 2 ?
C5 C5 N1 45.0(16) 2 2 ?
C1 C5 N1 110(3) . 2 ?
N1 C5 C4 152(3) . . ?
C5 C5 C4 69.8(12) 2 . ?
C1 C5 C4 135(3) . . ?
N1 C5 C4 115(2) 2 . ?
N1 C5 C2 124(3) . . ?
C5 C5 C2 153.1(15) 2 . ?
C1 C5 C2 52(2) . . ?
N1 C5 C2 162(3) 2 . ?
C4 C5 C2 83.2(19) . . ?
N1 C5 C3 168(3) . . ?
C5 C5 C3 109.6(13) 2 . ?
C1 C5 C3 95(2) . . ?
N1 C5 C3 155(2) 2 . ?
C4 C5 C3 39.8(13) . . ?
C2 C5 C3 43.4(16) . . ?
N9 C19 N10 121(3) . . ?
N9 C19 C20 122(3) . 5_674 ?
N10 C19 C20 117(3) . 5_674 ?
N5 C10 C10 101(2) . 2 ?
N5 C10 N5 62(3) . 2 ?
C10 C10 N5 39.2(13) 2 2 ?
N5 C10 C11 61(3) . . ?
C10 C10 C11 162.0(17) 2 . ?
N5 C10 C11 123(2) 2 . ?
N5 C10 C9 174(3) . . ?
C10 C10 C9 73.1(7) 2 . ?
N5 C10 C9 112.3(15) 2 . ?
C11 C10 C9 125.0(19) . . ?
N5 C10 C12 107(3) . . ?
C10 C10 C12 152.1(11) 2 . ?
N5 C10 C12 168.7(18) 2 . ?
C11 C10 C12 46.0(18) . . ?
C9 C10 C12 79.0(13) . . ?
C16 C15 C14 123(3) . . ?
C16 C15 C18 118(3) . . ?
C14 C15 C18 119(3) . . ?
C16 C15 C23 50.0(19) . . ?
C14 C15 C23 73(2) . . ?
C18 C15 C23 168(3) . . ?
N7 C17 C23 118(5) . . ?
N7 C17 N6 56(3) . . ?
C23 C17 N6 61(3) . . ?
N7 C17 C22 61(4) . . ?
C23 C17 C22 179(5) . . ?
N6 C17 C22 117(3) . . ?
N7 C17 C16 179(5) . . ?
C23 C17 C16 61(3) . . ?
N6 C17 C16 123(3) . . ?
C22 C17 C16 120(3) . . ?
C10 N5 N5 79(2) . 2 ?
C10 N5 C11 83(3) . . ?
N5 N5 C11 162(2) 2 . ?
C10 N5 C10 40(2) . 2 ?
N5 N5 C10 39.2(13) 2 2 ?
C11 N5 C10 122(3) . 2 ?
C10 N5 Fe1 152(3) . 1_556 ?
N5 N5 Fe1 73.4(8) 2 1_556 ?
C11 N5 Fe1 125(3) . 1_556 ?
C10 N5 Fe1 112.7(17) 2 1_556 ?
C28 C31 N16 139(5) . . ?
C28 C31 N14 120(5) . . ?
N16 C31 N14 101(4) . . ?
C32 C33 C32 162(6) 2_545 . ?
C32 C33 C34 119(4) 2_545 . ?
C32 C33 C34 43(3) . . ?
C32 C33 C34 43(3) 2_545 2_545 ?
C32 C33 C34 119(4) . 2_545 ?
C34 C33 C34 76(5) . 2_545 ?
C36 C35 C36 172(8) 2_545 . ?
C36 C35 C34 60(4) 2_545 2_545 ?
C36 C35 C34 128(5) . 2_545 ?
C36 C35 C34 128(5) 2_545 . ?
C36 C35 C34 60(4) . . ?
C34 C35 C34 67(4) 2_545 . ?
C34 N17 C32 49(3) . . ?
C34 N17 N16 156(3) . . ?
C32 N17 N16 155(4) . . ?
C34 N17 C36 56(3) . . ?
C32 N17 C36 105(4) . . ?
N16 N17 C36 100(3) . . ?
C34 N17 N15 117(3) . . ?
C32 N17 N15 68(3) . . ?
N16 N17 N15 87(2) . . ?
C36 N17 N15 173(3) . . ?
C35 C36 C34 81(5) . . ?
C35 C36 N17 126(5) . . ?
C34 C36 N17 45(3) . . ?
C35 C36 C36 4(4) . 2_545 ?
C34 C36 C36 85(3) . 2_545 ?
N17 C36 C36 129.6(19) . 2_545 ?
N13 C30 C29 123(4) . . ?
C32 C34 N17 69(5) . . ?
C32 C34 C36 148(7) . . ?
N17 C34 C36 79(4) . . ?
C32 C34 C33 65(4) . . ?
N17 C34 C33 134(4) . . ?
C36 C34 C33 147(5) . . ?
C32 C34 C35 173(6) . . ?
N17 C34 C35 118(4) . . ?
C36 C34 C35 39(3) . . ?
C33 C34 C35 108(4) . . ?
C32 C34 C34 117(4) . 2_545 ?
N17 C34 C34 174(3) . 2_545 ?
C36 C34 C34 95(3) . 2_545 ?
C33 C34 C34 52(2) . 2_545 ?
C35 C34 C34 56(2) . 2_545 ?
C31 N16 N17 131(4) . . ?
C34 C32 N17 62(4) . . ?
C34 C32 C33 72(5) . . ?
N17 C32 C33 134(5) . . ?
C34 C32 N15 130(5) . . ?
N17 C32 N15 68(3) . . ?
C33 C32 N15 158(4) . . ?
N14 N15 N17 117(3) . . ?
N14 N15 C32 161(4) . . ?
N17 N15 C32 44(2) . . ?
N15 N14 C31 103(3) . . ?
C26 C27 C28 124(5) . . ?
C30 N13 C26 118(5) . . ?
C27 C26 N13 124(5) . . ?
C30 C29 C28 120(4) . . ?
C31 C28 C27 132(5) . . ?
C31 C28 C29 117(5) . . ?
C27 C28 C29 112(5) . . ?
C19 N9 N8 100(3) . . ?
N2 N8 C18 139(3) 1_564 . ?
N2 N8 N9 108(3) 1_564 . ?
C18 N8 N9 112(3) . . ?
C6 N2 N8 143(3) . 1_546 ?
C6 N2 N3 111(3) . . ?
N8 N2 N3 106(3) 1_546 . ?

_refine_diff_density_max         2.847
_refine_diff_density_min         -2.765
_refine_diff_density_rms         0.291


####################################################################### 
# 
# 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_p-220K
_database_code_depnum_ccdc_archive 'CCDC 1581257'
_audit_update_record             
;
2017-10-21 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.50 H15.50 Fe N11.50 O2.50 Pt'
_chemical_formula_weight         737.90

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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

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

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

_cell_length_a                   27.5743(7)
_cell_length_b                   28.9781(9)
_cell_length_c                   7.3466(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5870.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    6294
_cell_measurement_theta_min      4.4040
_cell_measurement_theta_max      65.8030

_exptl_crystal_description       rodlike
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             2840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    13.108
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19254
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.446
_diffrn_reflns_theta_max         65.627
_diffrn_reflns_theta_full        65.627
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5366
_reflns_number_gt                3918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1694P)²+139.4323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5366
_refine_ls_number_parameters     447
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1120
_refine_ls_wR_factor_ref         0.3043
_refine_ls_wR_factor_gt          0.2763
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002

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
Pt2 Pt 0.37769(2) 0.46611(3) 1.0000 0.0125(3) Uani 1 2 d S T P . .
Pt1 Pt 0.12275(2) 0.46793(2) 0.0000 0.0105(3) Uani 1 2 d S T P . .
Fe1 Fe 0.0000 0.5000 -0.5000 0.0080(8) Uani 1 4 d S T P . .
Fe3 Fe 0.5000 0.5000 1.5000 0.0099(8) Uani 1 4 d S T P . .
Fe2 Fe 0.25501(8) 0.43396(10) 0.5000 0.0083(6) Uani 1 2 d S T P . .
N6 N 0.0474(3) 0.4876(4) -0.3110(15) 0.017(2) Uani 1 1 d . U . . .
N8 N 0.3093(3) 0.4235(4) 0.7047(16) 0.020(2) Uani 1 1 d . U . . .
N13 N 0.2253(5) 0.0077(6) 0.5000 0.030(2) Uani 1 2 d S TU P . .
N1 N 0.0193(5) 0.5671(5) -0.5000 0.020(2) Uani 1 2 d S TU P . .
N5 N 0.0188(5) 0.9245(6) -0.5000 0.028(2) Uani 1 2 d S TU P . .
N14 N 0.4456(4) 0.5096(4) 1.2943(16) 0.021(2) Uani 1 1 d . U . . .
N9 N 0.2342(6) 0.3628(5) 0.5000 0.022(2) Uani 1 2 d S TU P . .
N7 N 0.2009(4) 0.4472(4) 0.2946(15) 0.020(2) Uani 1 1 d . U . . .
N12 N 0.2183(6) 0.1852(6) 0.5000 0.033(2) Uani 1 2 d S TU P . .
C13 C 0.1720(4) 0.4547(5) 0.1915(18) 0.021(2) Uani 1 1 d . U . . .
C3 C 0.2054(7) 0.2702(7) 0.5000 0.028(2) Uani 1 2 d S TU P . .
C24 C -0.0149(6) 0.8902(7) -0.5000 0.028(2) Uani 1 2 d S TU P . .
H24 H -0.0479 0.8982 -0.5000 0.034 Uiso 1 2 calc R U P . .
C17 C 0.0458(6) 0.6610(6) -0.5000 0.0241(19) Uani 1 2 d S TU P . .
C12 C 0.1656(7) 0.0667(7) 0.5000 0.033(2) Uani 1 2 d S TU P . .
H12 H 0.1326 0.0747 0.5000 0.040 Uiso 1 2 calc R U P . .
C11 C 0.1793(7) 0.0202(7) 0.5000 0.031(2) Uani 1 2 d S TU P . .
H11 H 0.1552 -0.0026 0.5000 0.037 Uiso 1 2 calc R U P . .
C28 C 0.4194(4) 0.4951(5) 1.1854(19) 0.022(2) Uani 1 1 d . U . . .
C10 C 0.2598(7) 0.0407(7) 0.5000 0.031(2) Uani 1 2 d S TU P . .
H10 H 0.2925 0.0317 0.5000 0.037 Uiso 1 2 calc R U P . .
C8 C 0.2005(7) 0.1007(7) 0.5000 0.034(2) Uani 1 2 d S TU P . .
C26 C 0.0793(7) 0.8651(7) -0.5000 0.028(2) Uani 1 2 d S TU P . .
H26 H 0.1124 0.8574 -0.5000 0.033 Uiso 1 2 calc R U P . .
C27 C 0.3350(4) 0.4373(4) 0.8126(19) 0.020(2) Uani 1 1 d . U . . .
C6 C 0.1897(7) 0.2221(7) 0.5000 0.033(2) Uani 1 2 d S TU P . .
C15 C 0.0660(6) 0.5800(6) -0.5000 0.021(2) Uani 1 2 d S TU P . .
H15 H 0.0902 0.5571 -0.5000 0.026 Uiso 1 2 calc R U P . .
C19 C -0.0148(6) 0.6006(6) -0.5000 0.021(2) Uani 1 2 d S TU P . .
H19 H -0.0477 0.5919 -0.5000 0.026 Uiso 1 2 calc R U P . .
C5 C 0.1868(6) 0.3502(7) 0.5000 0.023(2) Uani 1 2 d S TU P . .
H5 H 0.1632 0.3736 0.5000 0.028 Uiso 1 2 calc R U P . .
C14 C 0.0743(4) 0.4809(4) -0.1971(18) 0.017(2) Uani 1 1 d . U . . .
N4 N 0.0297(5) 0.7456(6) -0.5000 0.028(2) Uani 1 2 d S TU P . .
C7 C 0.1866(7) 0.1488(7) 0.5000 0.036(2) Uani 1 2 d S TU P . .
C9 C 0.2492(6) 0.0866(8) 0.5000 0.032(2) Uani 1 2 d S TU P . .
H9 H 0.2742 0.1086 0.5000 0.039 Uiso 1 2 calc R U P . .
C23 C -0.0030(7) 0.8458(7) -0.5000 0.029(2) Uani 1 2 d S TU P . .
H23 H -0.0280 0.8238 -0.5000 0.035 Uiso 1 2 calc R U P . .
C22 C 0.0441(7) 0.8304(7) -0.5000 0.028(2) Uani 1 2 d S TU P . .
C16 C 0.0800(6) 0.6261(6) -0.5000 0.023(2) Uani 1 2 d S TU P . .
H16 H 0.1131 0.6337 -0.5000 0.028 Uiso 1 2 calc R U P . .
C2 C 0.2541(6) 0.2821(7) 0.5000 0.027(2) Uani 1 2 d S TU P . .
H2 H 0.2778 0.2588 0.5000 0.032 Uiso 1 2 calc R U P . .
C4 C 0.1718(7) 0.3060(7) 0.5000 0.026(2) Uani 1 2 d S TU P . .
H4 H 0.1385 0.2994 0.5000 0.031 Uiso 1 2 calc R U P . .
C25 C 0.0654(6) 0.9104(7) -0.5000 0.027(2) Uani 1 2 d S TU P . .
H25 H 0.0898 0.9331 -0.5000 0.033 Uiso 1 2 calc R U P . .
C18 C -0.0039(6) 0.6461(7) -0.5000 0.023(2) Uani 1 2 d S TU P . .
H18 H -0.0289 0.6681 -0.5000 0.028 Uiso 1 2 calc R U P . .
C21 C 0.0596(7) 0.7832(7) -0.5000 0.029(2) Uani 1 2 d S TU P . .
C1 C 0.2677(7) 0.3267(7) 0.5000 0.024(2) Uani 1 2 d S TU P . .
H1 H 0.3010 0.3338 0.5000 0.029 Uiso 1 2 calc R U P . .
C20 C 0.0588(7) 0.7092(7) -0.5000 0.0273(19) Uani 1 2 d S TU P . .
N3 N 0.1061(6) 0.7713(6) -0.5000 0.031(2) Uani 1 2 d S TU P . .
N2 N 0.1056(6) 0.7242(5) -0.5000 0.030(2) Uani 1 2 d S TU P . .
H2A H 0.1312 0.7066 -0.5000 0.036 Uiso 1 2 calc R U P . .
N10 N 0.1436(6) 0.2086(6) 0.5000 0.038(2) Uani 1 2 d S TU P . .
H10A H 0.1187 0.2271 0.5000 0.045 Uiso 1 2 calc R U P . .
N11 N 0.1409(6) 0.1616(6) 0.5000 0.039(2) Uani 1 2 d S TU P . .
C34 C 0.6664(14) 0.7262(13) 1.0000 0.085(3) Uani 1 2 d S TU P . .
C35 C 0.5929(14) 0.7116(13) 1.0000 0.088(3) Uani 1 2 d S TU P . .
C36 C 0.5412(14) 0.6871(13) 1.0000 0.090(3) Uani 1 2 d S TU P . .
C31 C 0.7213(14) 0.7198(13) 1.0000 0.082(3) Uani 1 2 d S TU P . .
N18 N 0.5924(11) 0.7594(10) 1.0000 0.088(3) Uani 1 2 d S TU P . .
N17 N 0.6423(10) 0.7653(11) 1.0000 0.087(3) Uani 1 2 d S TU P . .
H17 H 0.6562 0.7922 1.0000 0.104 Uiso 1 2 calc R U P . .
N16 N 0.6330(11) 0.6888(10) 1.0000 0.086(3) Uani 1 2 d S TU P . .
C32 C 0.7487(11) 0.7540(17) 1.0000 0.081(4) Uani 1 2 d S TU P . .
H32 H 0.7343 0.7834 1.0000 0.097 Uiso 1 2 calc R U P . .
C39 C 0.5000(14) 0.6191(14) 1.0000 0.092(4) Uani 1 2 d S TU P . .
H39 H 0.4993 0.5867 1.0000 0.111 Uiso 1 2 calc R U P . .
C33 C 0.7963(13) 0.7519(13) 1.0000 0.080(4) Uani 1 2 d S TU P . .
H33 H 0.8140 0.7797 1.0000 0.096 Uiso 1 2 calc R U P . .
N15 N 0.8198(11) 0.7131(10) 1.0000 0.080(4) Uani 1 2 d S TU P . .
C30 C 0.7399(13) 0.6744(14) 1.0000 0.081(4) Uani 1 2 d S TU P . .
H30 H 0.7196 0.6483 1.0000 0.097 Uiso 1 2 calc R U P . .
C29 C 0.7914(13) 0.6709(13) 1.0000 0.080(4) Uani 1 2 d S TU P . .
H29 H 0.8067 0.6419 1.0000 0.096 Uiso 1 2 calc R U P . .
C37 C 0.5026(14) 0.7101(13) 1.0000 0.092(4) Uani 1 2 d S TU P . .
H37 H 0.5028 0.7426 1.0000 0.110 Uiso 1 2 calc R U P . .
C38 C 0.4608(14) 0.6859(13) 1.0000 0.093(4) Uani 1 2 d S TU P . .
H38 H 0.4317 0.7028 1.0000 0.111 Uiso 1 2 calc R U P . .
C40 C 0.5408(14) 0.6387(13) 1.0000 0.091(4) Uani 1 2 d S TU P . .
H40 H 0.5698 0.6216 1.0000 0.110 Uiso 1 2 calc R U P . .
N19 N 0.4575(11) 0.6415(11) 1.0000 0.093(4) Uani 1 2 d S TU P . .
O2 O 0.0670(6) 0.2606(6) 0.647(3) 0.038(6) Uani 0.5 1 d . . P . .
H2B H 0.0748 0.2857 0.6998 0.046 Uiso 0.5 1 d R U P . .
H2C H 0.0442 0.2460 0.6998 0.046 Uiso 0.5 1 d R U P . .
O3 O 0.6821(10) 0.8618(10) 1.0000 0.119(10) Uani 1 2 d S T P . .
O1 O 0.1844(6) 0.6774(7) -0.635(4) 0.041(6) Uani 0.5 1 d . . P . .
H1A H 0.2060 0.6936 -0.6877 0.049 Uiso 0.5 1 d R U P . .
H1B H 0.1789 0.6517 -0.6877 0.049 Uiso 0.5 1 d R U P . .
O4 O 0.7665(10) 0.8991(10) 1.0000 0.100(9) Uani 1 2 d S T P . .
C49 C 0.7666(17) 0.9507(17) 1.0000 0.087(11) Uani 1 2 d S T P . .
O5 O 0.8562(13) 0.8643(14) 1.0000 0.19(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt2 C28 1.970(14) 6_557 ?
Pt2 C28 1.970(14) . ?
Pt2 C27 1.994(13) . ?
Pt2 C27 1.994(13) 6_557 ?
Pt1 C13 1.992(13) . ?
Pt1 C13 1.992(13) 6 ?
Pt1 C14 2.006(13) . ?
Pt1 C14 2.006(13) 6 ?
Fe1 N6 1.940(10) . ?
Fe1 N6 1.940(10) 5_564 ?
Fe1 N6 1.940(10) 6_554 ?
Fe1 N6 1.940(10) 2_565 ?
Fe1 N1 2.016(15) . ?
Fe1 N1 2.016(15) 5_564 ?
Fe3 N14 2.147(11) 5_668 ?
Fe3 N14 2.147(11) 6_558 ?
Fe3 N14 2.147(11) 2_665 ?
Fe3 N14 2.148(11) . ?
Fe3 N5 2.249(16) 3_546 ?
Fe3 N5 2.249(16) 7_677 ?
Fe2 N8 2.143(11) . ?
Fe2 N8 2.143(11) 6_556 ?
Fe2 N9 2.140(16) . ?
Fe2 N7 2.157(11) 6_556 ?
Fe2 N7 2.157(11) . ?
Fe2 N13 2.204(17) 3_556 ?
N6 C14 1.135(17) . ?
N8 C27 1.137(17) . ?
N13 C11 1.32(2) . ?
N13 C10 1.35(3) . ?
N13 Fe2 2.204(17) 3_546 ?
N1 C15 1.34(2) . ?
N1 C19 1.35(2) . ?
N5 C25 1.35(2) . ?
N5 C24 1.36(2) . ?
N5 Fe3 2.249(16) 3_556 ?
N14 C28 1.158(17) . ?
N9 C5 1.36(2) . ?
N9 C1 1.40(2) . ?
N7 C13 1.120(16) . ?
N12 C6 1.33(2) . ?
N12 C7 1.37(3) . ?
C3 C2 1.39(3) . ?
C3 C4 1.39(3) . ?
C3 C6 1.46(3) . ?
C24 C23 1.33(3) . ?
C24 H24 0.9400 . ?
C17 C16 1.38(2) . ?
C17 C18 1.44(2) . ?
C17 C20 1.44(3) . ?
C12 C8 1.38(3) . ?
C12 C11 1.40(3) . ?
C12 H12 0.9400 . ?
C11 H11 0.9400 . ?
C10 C9 1.36(3) . ?
C10 H10 0.9400 . ?
C8 C9 1.40(3) . ?
C8 C7 1.44(3) . ?
C26 C25 1.37(3) . ?
C26 C22 1.40(3) . ?
C26 H26 0.9400 . ?
C6 N10 1.33(3) . ?
C15 C16 1.39(3) . ?
C15 H15 0.9400 . ?
C19 C18 1.35(3) . ?
C19 H19 0.9400 . ?
C5 C4 1.34(3) . ?
C5 H5 0.9400 . ?
N4 C20 1.32(2) . ?
N4 C21 1.37(2) . ?
C7 N11 1.31(3) . ?
C9 H9 0.9400 . ?
C23 C22 1.37(3) . ?
C23 H23 0.9400 . ?
C22 C21 1.43(3) . ?
C16 H16 0.9400 . ?
C2 C1 1.35(3) . ?
C2 H2 0.9400 . ?
C4 H4 0.9400 . ?
C25 H25 0.9400 . ?
C18 H18 0.9400 . ?
C21 N3 1.33(2) . ?
C1 H1 0.9400 . ?
C20 N2 1.36(2) . ?
N3 N2 1.36(2) . ?
N2 H2A 0.8700 . ?
N10 N11 1.36(2) . ?
N10 H10A 0.8700 . ?
C34 N17 1.31(4) . ?
C34 N16 1.42(5) . ?
C34 C31 1.52(5) . ?
C35 N16 1.29(4) . ?
C35 N18 1.39(4) . ?
C35 C36 1.59(5) . ?
C36 C37 1.26(5) . ?
C36 C40 1.40(5) . ?
C31 C32 1.25(5) . ?
C31 C30 1.41(5) . ?
N18 N17 1.38(4) . ?
N17 H17 0.8700 . ?
C32 C33 1.31(4) . ?
C32 H32 0.9400 . ?
C39 C40 1.26(5) . ?
C39 N19 1.34(4) . ?
C39 H39 0.9400 . ?
C33 N15 1.30(4) . ?
C33 H33 0.9400 . ?
N15 C29 1.45(4) . ?
C30 C29 1.43(4) . ?
C30 H30 0.9400 . ?
C29 H29 0.9400 . ?
C37 C38 1.35(5) . ?
C37 H37 0.9400 . ?
C38 N19 1.29(4) . ?
C38 H38 0.9400 . ?
C40 H40 0.9400 . ?
O2 H2B 0.8499 . ?
O2 H2C 0.8501 . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8499 . ?
O4 C49 1.49(5) . ?

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
C28 Pt2 C28 87.5(8) 6_557 . ?
C28 Pt2 C27 92.6(6) 6_557 . ?
C28 Pt2 C27 179.4(5) . . ?
C28 Pt2 C27 179.4(5) 6_557 6_557 ?
C28 Pt2 C27 92.6(6) . 6_557 ?
C27 Pt2 C27 87.3(7) . 6_557 ?
C13 Pt1 C13 89.8(7) . 6 ?
C13 Pt1 C14 178.7(5) . . ?
C13 Pt1 C14 88.9(5) 6 . ?
C13 Pt1 C14 88.9(5) . 6 ?
C13 Pt1 C14 178.7(5) 6 6 ?
C14 Pt1 C14 92.4(7) . 6 ?
N6 Fe1 N6 180.0(4) . 5_564 ?
N6 Fe1 N6 91.4(6) . 6_554 ?
N6 Fe1 N6 88.6(6) 5_564 6_554 ?
N6 Fe1 N6 88.6(6) . 2_565 ?
N6 Fe1 N6 91.4(6) 5_564 2_565 ?
N6 Fe1 N6 180.0(7) 6_554 2_565 ?
N6 Fe1 N1 90.0(4) . . ?
N6 Fe1 N1 90.0(4) 5_564 . ?
N6 Fe1 N1 90.0(4) 6_554 . ?
N6 Fe1 N1 90.0(4) 2_565 . ?
N6 Fe1 N1 90.0(4) . 5_564 ?
N6 Fe1 N1 90.0(4) 5_564 5_564 ?
N6 Fe1 N1 90.0(4) 6_554 5_564 ?
N6 Fe1 N1 90.0(4) 2_565 5_564 ?
N1 Fe1 N1 180.0(8) . 5_564 ?
N14 Fe3 N14 90.6(6) 5_668 6_558 ?
N14 Fe3 N14 89.4(6) 5_668 2_665 ?
N14 Fe3 N14 180.0 6_558 2_665 ?
N14 Fe3 N14 180.0(8) 5_668 . ?
N14 Fe3 N14 89.4(6) 6_558 . ?
N14 Fe3 N14 90.6(6) 2_665 . ?
N14 Fe3 N5 92.0(4) 5_668 3_546 ?
N14 Fe3 N5 88.0(4) 6_558 3_546 ?
N14 Fe3 N5 92.0(4) 2_665 3_546 ?
N14 Fe3 N5 88.0(4) . 3_546 ?
N14 Fe3 N5 88.0(4) 5_668 7_677 ?
N14 Fe3 N5 92.0(4) 6_558 7_677 ?
N14 Fe3 N5 88.0(4) 2_665 7_677 ?
N14 Fe3 N5 92.0(4) . 7_677 ?
N5 Fe3 N5 180.0 3_546 7_677 ?
N8 Fe2 N8 89.2(6) . 6_556 ?
N8 Fe2 N9 92.9(4) . . ?
N8 Fe2 N9 92.9(4) 6_556 . ?
N8 Fe2 N7 91.0(4) . 6_556 ?
N8 Fe2 N7 177.8(4) 6_556 6_556 ?
N9 Fe2 N7 89.2(4) . 6_556 ?
N8 Fe2 N7 177.8(4) . . ?
N8 Fe2 N7 91.0(4) 6_556 . ?
N9 Fe2 N7 89.2(4) . . ?
N7 Fe2 N7 88.8(6) 6_556 . ?
N8 Fe2 N13 88.0(4) . 3_556 ?
N8 Fe2 N13 88.0(4) 6_556 3_556 ?
N9 Fe2 N13 178.7(6) . 3_556 ?
N7 Fe2 N13 89.9(4) 6_556 3_556 ?
N7 Fe2 N13 89.9(4) . 3_556 ?
C14 N6 Fe1 178.2(11) . . ?
C27 N8 Fe2 151.2(11) . . ?
C11 N13 C10 118.7(18) . . ?
C11 N13 Fe2 120.3(13) . 3_546 ?
C10 N13 Fe2 120.9(13) . 3_546 ?
C15 N1 C19 117.8(16) . . ?
C15 N1 Fe1 121.5(12) . . ?
C19 N1 Fe1 120.7(12) . . ?
C25 N5 C24 115.4(17) . . ?
C25 N5 Fe3 121.0(13) . 3_556 ?
C24 N5 Fe3 123.5(12) . 3_556 ?
C28 N14 Fe3 151.0(11) . . ?
C5 N9 C1 115.8(16) . . ?
C5 N9 Fe2 121.2(13) . . ?
C1 N9 Fe2 122.9(13) . . ?
C13 N7 Fe2 178.0(11) . . ?
C6 N12 C7 104.1(17) . . ?
N7 C13 Pt1 177.6(12) . . ?
C2 C3 C4 117.2(19) . . ?
C2 C3 C6 121.7(18) . . ?
C4 C3 C6 121.2(18) . . ?
C23 C24 N5 122.5(17) . . ?
C23 C24 H24 118.7 . . ?
N5 C24 H24 118.7 . . ?
C16 C17 C18 115.6(17) . . ?
C16 C17 C20 122.6(16) . . ?
C18 C17 C20 121.8(16) . . ?
C8 C12 C11 120.0(18) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N13 C11 C12 121.8(17) . . ?
N13 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
N14 C28 Pt2 175.8(12) . . ?
N13 C10 C9 122.8(18) . . ?
N13 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C8 C9 117.3(19) . . ?
C12 C8 C7 120.3(18) . . ?
C9 C8 C7 122.4(19) . . ?
C25 C26 C22 119.7(17) . . ?
C25 C26 H26 120.1 . . ?
C22 C26 H26 120.1 . . ?
N8 C27 Pt2 175.7(12) . . ?
N10 C6 N12 109.3(18) . . ?
N10 C6 C3 124.3(18) . . ?
N12 C6 C3 126.4(18) . . ?
N1 C15 C16 122.2(16) . . ?
N1 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C18 C19 N1 123.1(17) . . ?
C18 C19 H19 118.5 . . ?
N1 C19 H19 118.5 . . ?
C4 C5 N9 123.6(17) . . ?
C4 C5 H5 118.2 . . ?
N9 C5 H5 118.2 . . ?
N6 C14 Pt1 178.6(12) . . ?
C20 N4 C21 105.6(16) . . ?
N11 C7 N12 113.1(18) . . ?
N11 C7 C8 121.9(18) . . ?
N12 C7 C8 125.0(18) . . ?
C10 C9 C8 119.4(19) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C24 C23 C22 123.4(19) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C22 C26 114.9(18) . . ?
C23 C22 C21 126.4(18) . . ?
C26 C22 C21 118.7(17) . . ?
C17 C16 C15 120.9(16) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C1 C2 C3 120.7(18) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C5 C4 C3 120.4(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N5 C25 C26 124.0(17) . . ?
N5 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C19 C18 C17 120.3(17) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N3 C21 N4 112.0(17) . . ?
N3 C21 C22 122.5(17) . . ?
N4 C21 C22 125.5(17) . . ?
C2 C1 N9 122.3(18) . . ?
C2 C1 H1 118.9 . . ?
N9 C1 H1 118.9 . . ?
N4 C20 N2 108.6(17) . . ?
N4 C20 C17 128.4(17) . . ?
N2 C20 C17 122.9(17) . . ?
C21 N3 N2 104.6(16) . . ?
C20 N2 N3 109.1(15) . . ?
C20 N2 H2A 125.5 . . ?
N3 N2 H2A 125.5 . . ?
C6 N10 N11 110.2(17) . . ?
C6 N10 H10A 124.9 . . ?
N11 N10 H10A 124.9 . . ?
C7 N11 N10 103.3(17) . . ?
N17 C34 N16 109(3) . . ?
N17 C34 C31 127(3) . . ?
N16 C34 C31 123(3) . . ?
N16 C35 N18 121(4) . . ?
N16 C35 C36 123(3) . . ?
N18 C35 C36 116(3) . . ?
C37 C36 C40 122(4) . . ?
C37 C36 C35 122(4) . . ?
C40 C36 C35 117(3) . . ?
C32 C31 C30 121(4) . . ?
C32 C31 C34 120(3) . . ?
C30 C31 C34 118(3) . . ?
N17 N18 C35 97(3) . . ?
C34 N17 N18 113(3) . . ?
C34 N17 H17 123.3 . . ?
N18 N17 H17 123.3 . . ?
C35 N16 C34 100(3) . . ?
C31 C32 C33 125(4) . . ?
C31 C32 H32 117.6 . . ?
C33 C32 H32 117.6 . . ?
C40 C39 N19 124(4) . . ?
C40 C39 H39 117.9 . . ?
N19 C39 H39 117.9 . . ?
N15 C33 C32 123(4) . . ?
N15 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 N15 C29 117(3) . . ?
C31 C30 C29 115(3) . . ?
C31 C30 H30 122.4 . . ?
C29 C30 H30 122.4 . . ?
C30 C29 N15 119(3) . . ?
C30 C29 H29 120.7 . . ?
N15 C29 H29 120.6 . . ?
C36 C37 C38 117(4) . . ?
C36 C37 H37 121.7 . . ?
C38 C37 H37 121.7 . . ?
N19 C38 C37 125(4) . . ?
N19 C38 H38 117.3 . . ?
C37 C38 H38 117.3 . . ?
C39 C40 C36 117(4) . . ?
C39 C40 H40 121.3 . . ?
C36 C40 H40 121.3 . . ?
C38 N19 C39 115(4) . . ?
H2B O2 H2C 114.0 . . ?
H1A O1 H1B 113.8 . . ?

_refine_diff_density_max         4.859
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.399


