#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:57:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/51/7045152.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_7045152
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 H10.25 Fe N11.5 O2.5 Pt'
_chemical_formula_weight         732.61
_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                   27.3734(7)
_cell_length_b                   28.6387(9)
_cell_length_c                   7.1961(2)
_cell_measurement_reflns_used    5824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.7750
_cell_measurement_theta_min      3.5540
_cell_volume                     5641.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16680
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        65.610
_diffrn_reflns_theta_max         65.610
_diffrn_reflns_theta_min         3.483
_exptl_absorpt_coefficient_mu    13.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61279
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2798
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.522
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         5197
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0750P)²+76.2650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4312
_reflns_number_total             5197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04205a2.cif
_cod_data_source_block           p-100K
_cod_depositor_comments
'Adding full bibliography for 7045151--7045154.cif.'
_cod_original_formula_sum        'C22.50 H10.25 Fe N11.50 O2.50 Pt'
_cod_database_code               7045152
_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   0.342
_shelx_estimated_absorpt_t_max   0.549
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 0.37413(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
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 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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
