#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:57:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/51/7045154.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_7045154
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            'C22.5 H15.5 Fe N11.5 O2.5 Pt'
_chemical_formula_weight         737.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   mixed
_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            8
_cell_length_a                   27.5743(7)
_cell_length_b                   28.9781(9)
_cell_length_c                   7.3466(2)
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      65.8030
_cell_measurement_theta_min      4.4040
_cell_volume                     5870.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.1110
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19254
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        65.627
_diffrn_reflns_theta_max         65.627
_diffrn_reflns_theta_min         3.446
_exptl_absorpt_coefficient_mu    13.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.859
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1694P)²+139.4323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2763
_refine_ls_wR_factor_ref         0.3043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3918
_reflns_number_total             5366
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04205a2.cif
_cod_data_source_block           p-220K
_cod_depositor_comments
'Adding full bibliography for 7045151--7045154.cif.'
_cod_original_formula_sum        'C22.50 H15.50 Fe N11.50 O2.50 Pt'
_cod_database_code               7045154
_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   0.354
_shelx_estimated_absorpt_t_max   0.560
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'
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
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
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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
