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#$Date: 2024-07-05 20:01:01 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715900.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_7715900
loop_
_publ_author_name
'Visinescu, Diana'
'Shylin, Sergii I.'
'Shova, Sergiu'
'Novitchi, Ghenadie'
'Popescu, Delia-Laura'
'Alexandru, Maria-Gabriela'
_publ_section_title
;
 New cyanido-bridged iron(II) spin crossover coordination polymers with an
 unusual ladder-like topology: an alternative to Hofmann clathrates.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9062
_journal_page_last               9071
_journal_paper_doi               10.1039/d4dt00870g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H24 Fe N12, 2(C2 N2 Pt0.5), 3.5(H2 O)'
_chemical_formula_sum            'C40 H31 Fe N16 O3.5 Pt'
_chemical_formula_weight         1042.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-21 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.3695(13)
_cell_angle_beta                 92.7038(14)
_cell_angle_gamma                102.3721(14)
_cell_formula_units_Z            2
_cell_length_a                   9.75831(17)
_cell_length_b                   11.66423(18)
_cell_length_c                   18.0933(3)
_cell_measurement_reflns_used    16346
_cell_measurement_temperature    101.15
_cell_measurement_theta_max      30.3610
_cell_measurement_theta_min      2.3450
_cell_volume                     1955.54(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      101.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27657
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.338
_exptl_absorpt_coefficient_mu    4.009
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       prism
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.398
_refine_diff_density_min         -3.689
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6854
_reflns_number_total             7948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00870g2.cif
_cod_data_source_block           shs_80_maal_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7715897--7715901.cif.'
_cod_original_formula_sum        'C40 H31 Fe N16 O3.50 Pt'
_cod_database_code               7715900
_shelx_shelxl_version_number     2018/3
_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_max   0.889
_shelx_estimated_absorpt_t_min   0.767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Fe1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N14X(0.5) N14(0.5) C38(0.5) C38X(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5)
 O3W(0.5) H3WA(0.5) H3WB(0.5) O1W(0.5) H1WA(0.5) H1WB(0.5)
4.a Riding coordinates:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O1W(H1WA,H1WB), O4W(H4WA,H4WB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.56905(6) 0.25841(5) 0.21594(3) 0.00558(18) Uani 1 1 d . U . . .
N1 N 0.5911(4) 0.2002(3) 0.1060(2) 0.0075(7) Uani 1 1 d . U . . .
N2 N 0.4557(4) 0.3413(3) 0.1721(2) 0.0065(7) Uani 1 1 d . . . . .
N3 N 0.4936(4) 0.3395(3) 0.3076(2) 0.0068(7) Uani 1 1 d . U . . .
N4 N 0.3303(4) 0.4958(3) 0.1892(2) 0.0062(7) Uani 1 1 d . . . . .
N5 N 0.3813(4) 0.4024(3) 0.0647(2) 0.0087(7) Uani 1 1 d . . . . .
N6 N 0.1811(4) 0.6277(3) 0.1238(2) 0.0099(8) Uani 1 1 d . . . . .
N7 N 0.7452(4) 0.3886(3) 0.2304(2) 0.0086(7) Uani 1 1 d . . . . .
N8 N 0.6951(4) 0.1844(3) 0.2575(2) 0.0085(7) Uani 1 1 d . . . . .
N9 N 0.4393(4) 0.1047(3) 0.2240(2) 0.0074(7) Uani 1 1 d . . . . .
N10 N 0.7391(4) 0.0203(4) 0.3051(2) 0.0149(9) Uani 1 1 d . . . . .
N11 N 0.9262(4) 0.1911(4) 0.3032(3) 0.0196(9) Uani 1 1 d . U . . .
N12 N 0.9331(4) -0.0808(4) 0.3651(3) 0.0202(9) Uani 1 1 d . . . . .
C1 C 0.6646(5) 0.1188(4) 0.0741(3) 0.0091(9) Uani 1 1 d . . . . .
H1 H 0.714614 0.083870 0.106233 0.011 Uiso 1 1 calc R U . . .
C2 C 0.6692(4) 0.0847(4) -0.0041(3) 0.0105(9) Uani 1 1 d . . . . .
H2 H 0.721011 0.027044 -0.024505 0.013 Uiso 1 1 calc R U . . .
C3 C 0.5982(4) 0.1350(4) -0.0520(2) 0.0097(9) Uani 1 1 d . . . . .
H3 H 0.601401 0.112664 -0.105495 0.012 Uiso 1 1 calc R U . . .
C4 C 0.5219(4) 0.2186(4) -0.0210(2) 0.0078(8) Uani 1 1 d . . . . .
H4 H 0.472082 0.254692 -0.052526 0.009 Uiso 1 1 calc R U . . .
C5 C 0.5210(4) 0.2476(4) 0.0574(2) 0.0059(8) Uani 1 1 d . U . . .
C6 C 0.4458(4) 0.3361(4) 0.0975(2) 0.0073(8) Uani 1 1 d . U . . .
C7 C 0.3215(4) 0.4805(4) 0.1126(2) 0.0067(8) Uani 1 1 d . . . . .
C8 C 0.3963(5) 0.4235(4) 0.2157(2) 0.0064(9) Uani 1 1 d . U . . .
C9 C 0.4155(4) 0.4192(4) 0.2964(2) 0.0068(8) Uani 1 1 d . . . . .
C10 C 0.3513(5) 0.4805(4) 0.3534(2) 0.0101(9) Uani 1 1 d . . . . .
H10 H 0.302630 0.539209 0.344233 0.012 Uiso 1 1 calc R U . . .
C11 C 0.3599(5) 0.4541(5) 0.4250(3) 0.0150(10) Uani 1 1 d . . . . .
H11 H 0.315997 0.493814 0.465452 0.018 Uiso 1 1 calc R U . . .
C12 C 0.4328(5) 0.3695(4) 0.4360(3) 0.0142(10) Uani 1 1 d . . . . .
H12 H 0.435459 0.347254 0.483487 0.017 Uiso 1 1 calc R U . . .
C13 C 0.5028(5) 0.3165(4) 0.3775(2) 0.0111(9) Uani 1 1 d . . . . .
H13 H 0.558445 0.262667 0.386956 0.013 Uiso 1 1 calc R U . . .
C14 C 0.2400(4) 0.5498(4) 0.0770(2) 0.0075(8) Uani 1 1 d . . . . .
C15 C 0.2228(4) 0.5305(4) -0.0027(2) 0.0082(8) Uani 1 1 d . . . . .
H15 H 0.267347 0.476044 -0.034114 0.010 Uiso 1 1 calc R U . . .
C16 C 0.1382(5) 0.5940(4) -0.0339(3) 0.0113(9) Uani 1 1 d . . . . .
H16 H 0.125075 0.584340 -0.087453 0.014 Uiso 1 1 calc R U . . .
C17 C 0.0738(5) 0.6709(4) 0.0135(3) 0.0111(9) Uani 1 1 d . . . . .
H17 H 0.013419 0.713005 -0.006670 0.013 Uiso 1 1 calc R U . . .
C18 C 0.0991(4) 0.6853(4) 0.0915(3) 0.0111(9) Uani 1 1 d . . . . .
H18 H 0.055527 0.739381 0.123939 0.013 Uiso 1 1 calc R U . . .
C19 C 0.7613(5) 0.5010(4) 0.2193(3) 0.0091(9) Uani 1 1 d . . . . .
H19 H 0.680623 0.524987 0.202094 0.011 Uiso 1 1 calc R U . . .
C20 C 0.8905(5) 0.5833(4) 0.2318(3) 0.0139(9) Uani 1 1 d . . . . .
H20 H 0.896765 0.662745 0.224923 0.017 Uiso 1 1 calc R U . . .
C21 C 1.0110(5) 0.5490(5) 0.2544(3) 0.0159(10) Uani 1 1 d . . . . .
H21 H 1.101152 0.602637 0.260760 0.019 Uiso 1 1 calc R U . . .
C22 C 0.9957(5) 0.4337(4) 0.2674(3) 0.0157(10) Uani 1 1 d . . . . .
H22 H 1.075188 0.407762 0.284142 0.019 Uiso 1 1 calc R U . . .
C23 C 0.8633(5) 0.3577(4) 0.2557(3) 0.0114(9) Uani 1 1 d . U . . .
C24 C 0.8335(5) 0.2379(4) 0.2731(3) 0.0143(10) Uani 1 1 d . . . . .
C25 C 0.8753(5) 0.0844(5) 0.3201(3) 0.0169(10) Uani 1 1 d . . . . .
C26 C 0.6537(5) 0.0753(4) 0.2736(3) 0.0099(9) Uani 1 1 d . . . . .
C27 C 0.5008(4) 0.0284(4) 0.2550(2) 0.0068(8) Uani 1 1 d . . . . .
C28 C 0.4254(5) -0.0777(4) 0.2697(3) 0.0122(9) Uani 1 1 d . . . . .
H28 H 0.471834 -0.128977 0.290500 0.015 Uiso 1 1 calc R U . . .
C29 C 0.2801(5) -0.1073(4) 0.2531(3) 0.0141(9) Uani 1 1 d . . . . .
H29 H 0.225199 -0.179727 0.262310 0.017 Uiso 1 1 calc R U . . .
C30 C 0.2161(5) -0.0301(4) 0.2231(3) 0.0139(9) Uani 1 1 d . . . . .
H30 H 0.116548 -0.048593 0.212203 0.017 Uiso 1 1 calc R U . . .
C31 C 0.2979(4) 0.0742(4) 0.2090(2) 0.0075(8) Uani 1 1 d . . . . .
H31 H 0.252668 0.126063 0.188015 0.009 Uiso 1 1 calc R U . . .
C32 C 0.9744(5) 0.0345(5) 0.3615(3) 0.0188(11) Uani 1 1 d . . . . .
C33 C 1.1036(5) 0.1103(5) 0.3959(3) 0.0227(12) Uani 1 1 d . . . . .
H33 H 1.129128 0.191898 0.391787 0.027 Uiso 1 1 calc R U . . .
C34 C 1.1922(6) 0.0624(6) 0.4357(4) 0.0285(13) Uani 1 1 d . . . . .
H34 H 1.280377 0.111132 0.459880 0.034 Uiso 1 1 calc R U . . .
C35 C 1.1530(6) -0.0549(5) 0.4403(3) 0.0260(12) Uani 1 1 d . U . . .
H35 H 1.212863 -0.088997 0.467785 0.031 Uiso 1 1 calc R U . . .
C36 C 1.0222(5) -0.1247(5) 0.4036(3) 0.0252(12) Uani 1 1 d . . . . .
H36 H 0.995790 -0.206833 0.406241 0.030 Uiso 1 1 calc R U . . .
Pt1 Pt 1.000000 0.500000 0.500000 0.02143(15) Uani 1 2 d S . P . .
N13 N 1.2188(4) 0.4090(4) 0.5934(2) 0.0174(9) Uani 1 1 d . . . . .
N14X N 0.7542(11) 0.2782(9) 0.4992(6) 0.032(2) Uiso 0.5 1 d . . P A 1
N14 N 0.7991(9) 0.2424(8) 0.4479(5) 0.0190(18) Uiso 0.5 1 d . . P B 2
C37 C 1.1363(5) 0.4409(4) 0.5606(3) 0.0112(9) Uani 1 1 d . . . . .
C38 C 0.8711(9) 0.3359(8) 0.4694(6) 0.0065(17) Uiso 0.5 1 d . . P B 2
C38X C 0.8464(10) 0.3566(9) 0.5004(6) 0.0116(19) Uiso 0.5 1 d . . P A 1
Pt2 Pt 0.000000 0.000000 0.000000 0.02068(14) Uani 1 2 d S . P . .
N15 N 0.1553(5) 0.1220(4) -0.1218(3) 0.0236(10) Uani 1 1 d . . . . .
N16 N 0.1118(5) 0.2343(4) 0.1299(3) 0.0209(9) Uani 1 1 d . . . . .
C39 C 0.0987(5) 0.0784(4) -0.0765(3) 0.0131(9) Uani 1 1 d . . . . .
C40 C 0.0705(5) 0.1496(4) 0.0824(3) 0.0139(10) Uani 1 1 d . . . . .
O2W O 0.4906(8) 0.1589(7) 0.5461(5) 0.0257(17) Uani 0.5 1 d . . P C 2
H2WA H 0.489738 0.082459 0.533447 0.039 Uiso 0.5 1 d R U P C 2
H2WB H 0.564248 0.193669 0.527127 0.039 Uiso 0.5 1 d R U P C 2
O3W O 0.4178(10) 0.7568(7) 0.3987(6) 0.042(2) Uani 0.5 1 d . . P D 1
H3WA H 0.436479 0.809359 0.442059 0.064 Uiso 0.5 1 d R U P D 1
H3WB H 0.500019 0.748469 0.384930 0.064 Uiso 0.5 1 d R U P D 1
O5W O 0.6202(4) 0.7034(3) 0.1682(2) 0.0211(8) Uani 1 1 d . . . E -1
H5WA H 0.692003 0.761137 0.167041 0.032 Uiso 1 1 d R U . E -1
H5WB H 0.627813 0.706757 0.215851 0.032 Uiso 1 1 d R U . E -1
O1W O 0.5345(8) 0.0822(7) 0.4520(4) 0.0233(16) Uani 0.5 1 d . . P F 1
H1WA H 0.602276 0.056944 0.468908 0.035 Uiso 0.5 1 d R U P F 1
H1WB H 0.583146 0.156714 0.470748 0.035 Uiso 0.5 1 d R U P F 1
O4W O 0.6600(4) 0.7475(3) 0.3326(2) 0.0199(8) Uani 1 1 d . . . G 1
H4WA H 0.723056 0.814148 0.350836 0.030 Uiso 1 1 d R U . G 1
H4WB H 0.696096 0.691848 0.345716 0.030 Uiso 1 1 d R U . G 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Fe1 N7 92.26(15) . . ?
N1 Fe1 N9 94.46(15) . . ?
N2 Fe1 N1 79.56(15) . . ?
N2 Fe1 N3 79.61(15) . . ?
N2 Fe1 N7 95.46(15) . . ?
N2 Fe1 N9 105.31(15) . . ?
N3 Fe1 N1 158.87(15) . . ?
N3 Fe1 N7 93.21(14) . . ?
N3 Fe1 N9 87.63(15) . . ?
N8 Fe1 N1 98.90(15) . . ?
N8 Fe1 N2 175.19(15) . . ?
N8 Fe1 N3 102.14(15) . . ?
N8 Fe1 N7 80.01(15) . . ?
N8 Fe1 N9 79.31(15) . . ?
N9 Fe1 N7 159.00(15) . . ?
C1 N1 Fe1 128.3(3) . . ?
C1 N1 C5 116.6(4) . . ?
C5 N1 Fe1 115.1(3) . . ?
C6 N2 Fe1 121.9(3) . . ?
C6 N2 C8 116.2(4) . . ?
C8 N2 Fe1 121.2(3) . . ?
C9 N3 Fe1 115.6(3) . . ?
C13 N3 Fe1 126.5(3) . . ?
C13 N3 C9 117.7(4) . . ?
C8 N4 C7 114.7(4) . . ?
C6 N5 C7 115.1(4) . . ?
C18 N6 C14 117.1(4) . . ?
C19 N7 Fe1 128.6(3) . . ?
C19 N7 C23 116.9(4) . . ?
C23 N7 Fe1 114.5(3) . . ?
C24 N8 Fe1 121.4(3) . . ?
C26 N8 Fe1 122.2(3) . . ?
C26 N8 C24 116.5(4) . . ?
C27 N9 Fe1 115.5(3) . . ?
C31 N9 Fe1 127.0(3) . . ?
C31 N9 C27 117.2(4) . . ?
C26 N10 C25 113.8(4) . . ?
C24 N11 C25 115.7(4) . . ?
C32 N12 C36 116.9(5) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(4) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 124.2(4) . . ?
N1 C5 C6 112.6(4) . . ?
C4 C5 C6 123.2(4) . . ?
N2 C6 C5 110.6(4) . . ?
N5 C6 N2 124.7(4) . . ?
N5 C6 C5 124.7(4) . . ?
N4 C7 N5 124.7(4) . . ?
N4 C7 C14 118.9(4) . . ?
N5 C7 C14 116.4(4) . . ?
N2 C8 C9 110.2(4) . . ?
N4 C8 N2 124.5(4) . . ?
N4 C8 C9 125.3(4) . . ?
N3 C9 C8 112.5(4) . . ?
N3 C9 C10 123.2(4) . . ?
C10 C9 C8 124.0(4) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.3(4) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
N3 C13 C12 121.8(4) . . ?
N3 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N6 C14 C7 116.9(4) . . ?
N6 C14 C15 123.2(4) . . ?
C15 C14 C7 119.9(4) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.7(4) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.5(4) . . ?
C18 C17 H17 120.8 . . ?
N6 C18 C17 124.0(4) . . ?
N6 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N7 C19 H19 118.6 . . ?
N7 C19 C20 122.8(4) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
N7 C23 C22 123.5(4) . . ?
N7 C23 C24 113.0(4) . . ?
C22 C23 C24 123.4(4) . . ?
N8 C24 C23 110.9(4) . . ?
N11 C24 N8 124.0(4) . . ?
N11 C24 C23 125.0(4) . . ?
N10 C25 C32 117.1(4) . . ?
N11 C25 N10 125.6(4) . . ?
N11 C25 C32 117.2(4) . . ?
N8 C26 C27 110.8(4) . . ?
N10 C26 N8 124.4(4) . . ?
N10 C26 C27 124.8(4) . . ?
N9 C27 C26 112.1(4) . . ?
N9 C27 C28 123.2(4) . . ?
C28 C27 C26 124.6(4) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.3(4) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
N9 C31 C30 122.4(4) . . ?
N9 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
N12 C32 C25 117.2(4) . . ?
N12 C32 C33 123.7(4) . . ?
C33 C32 C25 119.0(4) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 C32 117.8(5) . . ?
C34 C33 H33 121.1 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(5) . . ?
C36 C35 H35 120.7 . . ?
N12 C36 C35 123.1(5) . . ?
N12 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C37 Pt1 C37 180.0(2) 2_766 . ?
C38 Pt1 C37 88.1(3) 2_766 . ?
C38 Pt1 C37 91.9(3) . . ?
C38 Pt1 C38 180.0 2_766 . ?
C38X Pt1 C37 88.5(3) 2_766 . ?
C38X Pt1 C37 91.5(3) . . ?
C38X Pt1 C37 88.5(3) . 2_766 ?
C38X Pt1 C37 91.5(3) 2_766 2_766 ?
C38X Pt1 C38 18.4(3) 2_766 2_766 ?
C38X Pt1 C38 161.6(3) . 2_766 ?
C38X Pt1 C38X 180.0 2_766 . ?
N13 C37 Pt1 177.0(4) . . ?
N14 C38 Pt1 176.1(9) . . ?
N14X C38X Pt1 176.3(10) . . ?
C39 Pt2 C39 180.0 2 . ?
C39 Pt2 C40 91.41(19) . . ?
C39 Pt2 C40 88.59(19) 2 . ?
C39 Pt2 C40 91.41(19) 2 2 ?
C39 Pt2 C40 88.59(19) . 2 ?
C40 Pt2 C40 180.0 . 2 ?
N15 C39 Pt2 178.8(5) . . ?
N16 C40 Pt2 179.2(4) . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H5WA O5W H5WB 98.4 . . ?
H1WA O1W H1WB 88.8 . . ?
H4WA O4W H4WB 104.5 . . ?
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
Fe1 N1 1.996(4) . ?
Fe1 N2 1.869(4) . ?
Fe1 N3 1.983(4) . ?
Fe1 N7 1.999(4) . ?
Fe1 N8 1.862(4) . ?
Fe1 N9 1.999(4) . ?
N1 C1 1.359(6) . ?
N1 C5 1.365(5) . ?
N2 C6 1.337(6) . ?
N2 C8 1.354(6) . ?
N3 C9 1.362(6) . ?
N3 C13 1.350(6) . ?
N4 C7 1.356(6) . ?
N4 C8 1.317(6) . ?
N5 C6 1.310(6) . ?
N5 C7 1.363(6) . ?
N6 C14 1.347(6) . ?
N6 C18 1.337(6) . ?
N7 C19 1.347(6) . ?
N7 C23 1.365(6) . ?
N8 C24 1.349(6) . ?
N8 C26 1.348(6) . ?
N9 C27 1.371(5) . ?
N9 C31 1.349(5) . ?
N10 C25 1.361(6) . ?
N10 C26 1.332(6) . ?
N11 C24 1.306(6) . ?
N11 C25 1.343(6) . ?
N12 C32 1.336(7) . ?
N12 C36 1.337(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 C6 1.478(6) . ?
C7 C14 1.467(6) . ?
C8 C9 1.476(6) . ?
C9 C10 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(7) . ?
C23 C24 1.470(6) . ?
C25 C32 1.480(6) . ?
C26 C27 1.470(6) . ?
C27 C28 1.382(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(8) . ?
C36 H36 0.9500 . ?
Pt1 C37 2.006(5) 2_766 ?
Pt1 C37 2.006(5) . ?
Pt1 C38 2.000(8) . ?
Pt1 C38 2.000(8) 2_766 ?
Pt1 C38X 1.995(9) . ?
Pt1 C38X 1.995(9) 2_766 ?
N13 C37 1.148(6) . ?
N14X C38X 1.132(14) . ?
N14 C38 1.139(12) . ?
Pt2 C39 1.994(5) 2 ?
Pt2 C39 1.994(5) . ?
Pt2 C40 2.004(5) 2 ?
Pt2 C40 2.004(5) . ?
N15 C39 1.155(7) . ?
N16 C40 1.145(7) . ?
O2W H2WA 0.8700 . ?
O2W H2WB 0.8698 . ?
O3W H3WA 0.8696 . ?
O3W H3WB 0.8701 . ?
O5W H5WA 0.8664 . ?
O5W H5WB 0.8539 . ?
O1W H1WA 0.8493 . ?
O1W H1WB 0.8815 . ?
O4W H4WA 0.8701 . ?
O4W H4WB 0.8703 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 178.9(3) . . . . ?
Fe1 N1 C5 C4 -179.6(3) . . . . ?
Fe1 N1 C5 C6 1.7(4) . . . . ?
Fe1 N2 C6 N5 -171.9(3) . . . . ?
Fe1 N2 C6 C5 6.6(5) . . . . ?
Fe1 N2 C8 N4 171.1(3) . . . . ?
Fe1 N2 C8 C9 -9.4(5) . . . . ?
Fe1 N3 C9 C8 3.3(4) . . . . ?
Fe1 N3 C9 C10 177.8(3) . . . . ?
Fe1 N3 C13 C12 -172.9(3) . . . . ?
Fe1 N7 C19 C20 179.8(3) . . . . ?
Fe1 N7 C23 C22 178.4(4) . . . . ?
Fe1 N7 C23 C24 -4.8(5) . . . . ?
Fe1 N8 C24 N11 179.0(4) . . . . ?
Fe1 N8 C24 C23 2.2(5) . . . . ?
Fe1 N8 C26 N10 -178.2(4) . . . . ?
Fe1 N8 C26 C27 -0.9(5) . . . . ?
Fe1 N9 C27 C26 -2.1(5) . . . . ?
Fe1 N9 C27 C28 175.4(3) . . . . ?
Fe1 N9 C31 C30 -173.9(3) . . . . ?
N1 Fe1 N2 C6 -4.6(3) . . . . ?
N1 Fe1 N2 C8 -174.6(4) . . . . ?
N1 Fe1 N8 C24 86.9(4) . . . . ?
N1 Fe1 N8 C26 -93.1(4) . . . . ?
N1 C1 C2 C3 0.5(7) . . . . ?
N1 C5 C6 N2 -4.9(5) . . . . ?
N1 C5 C6 N5 173.5(4) . . . . ?
N2 C8 C9 N3 3.3(5) . . . . ?
N2 C8 C9 C10 -171.2(4) . . . . ?
N3 Fe1 N2 C6 179.0(3) . . . . ?
N3 Fe1 N2 C8 9.0(3) . . . . ?
N3 Fe1 N8 C24 -95.0(4) . . . . ?
N3 Fe1 N8 C26 85.0(4) . . . . ?
N3 C9 C10 C11 -4.0(7) . . . . ?
N4 C7 C14 N6 1.6(6) . . . . ?
N4 C7 C14 C15 -176.4(4) . . . . ?
N4 C8 C9 N3 -177.2(4) . . . . ?
N4 C8 C9 C10 8.3(7) . . . . ?
N5 C7 C14 N6 -179.7(4) . . . . ?
N5 C7 C14 C15 2.3(6) . . . . ?
N6 C14 C15 C16 -1.2(6) . . . . ?
N7 Fe1 N2 C6 86.7(3) . . . . ?
N7 Fe1 N2 C8 -83.3(3) . . . . ?
N7 Fe1 N8 C24 -3.8(4) . . . . ?
N7 Fe1 N8 C26 176.2(4) . . . . ?
N7 C19 C20 C21 2.2(7) . . . . ?
N7 C23 C24 N8 2.0(6) . . . . ?
N7 C23 C24 N11 -174.8(5) . . . . ?
N8 C26 C27 N9 1.9(5) . . . . ?
N8 C26 C27 C28 -175.6(4) . . . . ?
N9 Fe1 N2 C6 -96.4(3) . . . . ?
N9 Fe1 N2 C8 93.6(3) . . . . ?
N9 Fe1 N8 C24 179.8(4) . . . . ?
N9 Fe1 N8 C26 -0.2(3) . . . . ?
N9 C27 C28 C29 -0.9(7) . . . . ?
N10 C25 C32 N12 15.4(7) . . . . ?
N10 C25 C32 C33 -163.2(5) . . . . ?
N10 C26 C27 N9 179.1(4) . . . . ?
N10 C26 C27 C28 1.7(7) . . . . ?
N11 C25 C32 N12 -167.0(5) . . . . ?
N11 C25 C32 C33 14.4(8) . . . . ?
N12 C32 C33 C34 -0.2(9) . . . . ?
C1 N1 C5 C4 -0.7(6) . . . . ?
C1 N1 C5 C6 -179.3(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C4 C5 C6 N2 176.4(4) . . . . ?
C4 C5 C6 N5 -5.1(7) . . . . ?
C5 N1 C1 C2 0.1(6) . . . . ?
C6 N2 C8 N4 0.6(6) . . . . ?
C6 N2 C8 C9 -179.9(4) . . . . ?
C6 N5 C7 N4 2.8(6) . . . . ?
C6 N5 C7 C14 -175.8(4) . . . . ?
C7 N4 C8 N2 1.7(6) . . . . ?
C7 N4 C8 C9 -177.7(4) . . . . ?
C7 N5 C6 N2 -0.2(6) . . . . ?
C7 N5 C6 C5 -178.5(4) . . . . ?
C7 C14 C15 C16 176.6(4) . . . . ?
C8 N2 C6 N5 -1.4(6) . . . . ?
C8 N2 C6 C5 177.1(4) . . . . ?
C8 N4 C7 N5 -3.5(6) . . . . ?
C8 N4 C7 C14 175.1(4) . . . . ?
C8 C9 C10 C11 169.9(4) . . . . ?
C9 N3 C13 C12 1.5(6) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C13 3.3(7) . . . . ?
C11 C12 C13 N3 -4.6(7) . . . . ?
C13 N3 C9 C8 -171.7(4) . . . . ?
C13 N3 C9 C10 2.9(6) . . . . ?
C14 N6 C18 C17 -1.1(6) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C16 C17 C18 N6 -1.0(7) . . . . ?
C18 N6 C14 C7 -175.7(4) . . . . ?
C18 N6 C14 C15 2.2(6) . . . . ?
C19 N7 C23 C22 -2.2(7) . . . . ?
C19 N7 C23 C24 174.5(4) . . . . ?
C19 C20 C21 C22 -3.2(7) . . . . ?
C20 C21 C22 C23 1.6(7) . . . . ?
C21 C22 C23 N7 1.2(7) . . . . ?
C21 C22 C23 C24 -175.3(5) . . . . ?
C22 C23 C24 N8 178.7(5) . . . . ?
C22 C23 C24 N11 2.0(8) . . . . ?
C23 N7 C19 C20 0.5(6) . . . . ?
C24 N8 C26 N10 1.8(7) . . . . ?
C24 N8 C26 C27 179.1(4) . . . . ?
C24 N11 C25 N10 3.5(8) . . . . ?
C24 N11 C25 C32 -173.9(5) . . . . ?
C25 N10 C26 N8 -0.1(7) . . . . ?
C25 N10 C26 C27 -177.0(5) . . . . ?
C25 N11 C24 N8 -1.4(8) . . . . ?
C25 N11 C24 C23 174.9(5) . . . . ?
C25 C32 C33 C34 178.3(5) . . . . ?
C26 N8 C24 N11 -1.0(7) . . . . ?
C26 N8 C24 C23 -177.8(4) . . . . ?
C26 N10 C25 N11 -2.7(8) . . . . ?
C26 N10 C25 C32 174.7(5) . . . . ?
C26 C27 C28 C29 176.2(4) . . . . ?
C27 N9 C31 C30 -0.7(6) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C29 C30 C31 N9 -0.5(7) . . . . ?
C31 N9 C27 C26 -176.1(4) . . . . ?
C31 N9 C27 C28 1.4(6) . . . . ?
C32 N12 C36 C35 1.0(8) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C33 C34 C35 C36 0.3(9) . . . . ?
C34 C35 C36 N12 -1.0(9) . . . . ?
C36 N12 C32 C25 -178.9(5) . . . . ?
C36 N12 C32 C33 -0.5(8) . . . . ?
