#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:57:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/51/7045153.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7045153
loop_
_publ_author_name
'Liu, Fu-Ling'
'Li, Dong'
'Su, Li-Jie'
'Tao, Jun'
_publ_section_title
;
 Reversible three equal-step spin crossover in an iron(ii) Hofmann-type
 metal-organic framework.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1407
_journal_page_last               1411
_journal_paper_doi               10.1039/c7dt04205a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22 Fe N11.5 Pt'
_chemical_formula_weight         676.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-21 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.4940(13)
_cell_length_b                   7.2434(3)
_cell_length_c                   14.3883(9)
_cell_measurement_reflns_used    4059
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.4760
_cell_measurement_theta_min      5.7430
_cell_volume                     2865.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8665
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        65.939
_diffrn_reflns_theta_max         65.939
_diffrn_reflns_theta_min         3.467
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.847
_refine_diff_density_min         -2.765
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1145P)²+52.1116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2441
_reflns_number_total             2700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04205a2.cif
_cod_data_source_block           p-150K
_cod_depositor_comments
'Adding full bibliography for 7045151--7045154.cif.'
_cod_original_formula_sum        'C22 Fe N11.50 Pt'
_cod_database_code               7045153
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.556
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'
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
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
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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
