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#$Date: 2024-05-05 05:45:32 +0300 (Sun, 05 May 2024) $
#$Revision: 291619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715619.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_7715619
loop_
_publ_author_name
'Liu, Zhi-Kun'
'Sun, Ke'
'Xue, Jin-Peng'
'Yao, Zi-Shuo'
'Tao, Jun'
_publ_section_title
;
 Guest water-induced structural transformation and spin-crossover
 variation of a two-dimensional Hofmann-type compound.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7522
_journal_page_last               7526
_journal_paper_doi               10.1039/d4dt00435c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H14 Fe N14 O4 Pt, H2 O'
_chemical_formula_sum            'C22 H16 Fe N14 O5 Pt'
_chemical_formula_weight         807.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-03-16 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.680(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1950(7)
_cell_length_b                   6.9648(2)
_cell_length_c                   14.6878(4)
_cell_measurement_reflns_used    3475
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.6270
_cell_measurement_theta_min      3.7500
_cell_volume                     2633.27(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10230
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.730
_diffrn_reflns_theta_min         3.483
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.126
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0668P)²+2.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2825
_reflns_number_total             3297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00435c2.cif
_cod_data_source_block           150k-c2m
_cod_depositor_comments
'Adding full bibliography for 7715619--7715624.cif.'
_cod_original_cell_volume        2633.25(13)
_cod_database_code               7715619
_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   0.891
_shelx_estimated_absorpt_t_min   0.384
_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. Restrained distances
 O4-N12 = N12-O3
 1.2 with sigma of 0.02
 O2-N6 = N6-O1
 1.2 with sigma of 0.02
 O2-N6 = O1-N6
 1.2 with sigma of 0.02
 O1-N6
 1.21 with sigma of 0.01
 N6-O1
 1.21 with sigma of 0.01
 O2-N6
 1.21 with sigma of 0.01
 N12-O4
 1.21 with sigma of 0.01
 O3-N12
 1.2 with sigma of 0.02
 H12_$1-H5a
 2.2 with sigma of 0.01
 O4-O3
 2.078 with sigma of 0.04
 O2-O1
 2.078 with sigma of 0.04
 O4-N12 \\sim O3-N12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O3, O4, N12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, O2, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5)
6.a Riding coordinates:
 O5(H5a,H5b)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.49665(2) 1.000000 0.24802(2) 0.01219(12) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0096(3) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 1.500000 0.000000 0.0109(3) Uani 1 4 d S T P . .
O1 O 0.1792(3) 0.6368(13) 0.3478(6) 0.052(2) Uani 0.5 1 d D . P A -1
O2 O 0.1211(3) 0.4261(13) 0.3279(5) 0.052(3) Uani 0.5 1 d D . P A -1
O3 O 0.2731(3) 1.6021(13) 0.2095(5) 0.046(2) Uani 0.5 1 d D . P B -1
O4 O 0.2308(3) 1.3649(13) 0.2498(5) 0.045(2) Uani 0.5 1 d D . P B -1
N1 N 0.49891(16) 0.6923(7) 0.4051(3) 0.0130(9) Uani 1 1 d . . . . .
N2 N 0.4238(2) 0.500000 0.4802(4) 0.0154(13) Uani 1 2 d S T P . .
N3 N 0.3933(2) 0.500000 0.3927(4) 0.0206(15) Uani 1 2 d S T P . .
N4 N 0.3427(2) 0.500000 0.4957(4) 0.0300(18) Uani 1 2 d S T P . .
N5 N 0.3009(3) 0.500000 0.5413(5) 0.059(3) Uani 1 2 d S T P . .
N6 N 0.1553(3) 0.500000 0.3781(5) 0.046(2) Uani 1 2 d DS T P . .
N7 N 0.49293(16) 1.3067(7) 0.0907(3) 0.0128(9) Uani 1 1 d . . . . .
N8 N 0.4241(2) 1.500000 -0.0496(4) 0.0162(13) Uani 1 2 d S T P . .
N9 N 0.4049(2) 1.500000 -0.1457(4) 0.0266(17) Uani 1 2 d S T P . .
N10 N 0.3399(2) 1.500000 -0.0702(5) 0.0225(16) Uani 1 2 d S T P . .
N11 N 0.2883(2) 1.500000 -0.0613(4) 0.0273(16) Uani 1 2 d S T P . .
N12 N 0.2365(3) 1.500000 0.1958(5) 0.0353(17) Uani 1 2 d DS T P . .
C1 C 0.49881(19) 0.8005(8) 0.3456(3) 0.0117(10) Uani 1 1 d . . . . .
C2 C 0.3931(3) 0.500000 0.5415(5) 0.030(2) Uani 1 2 d S T P . .
H2 H 0.404165 0.500000 0.606879 0.036 Uiso 1 2 calc R U P . .
C3 C 0.3449(3) 0.500000 0.4050(6) 0.026(2) Uani 1 2 d S T P . .
H3 H 0.315372 0.500000 0.356375 0.032 Uiso 1 2 calc R U P . .
C4 C 0.2570(3) 0.500000 0.4918(6) 0.0222(17) Uani 1 2 d S T P A .
H4 H 0.253730 0.500000 0.426299 0.027 Uiso 1 2 calc R U P . .
C5 C 0.2099(3) 0.500000 0.5328(6) 0.0213(17) Uani 1 2 d S T P . .
C6 C 0.2136(3) 0.500000 0.6291(6) 0.032(2) Uani 1 2 d S T P A .
H6 H 0.246646 0.500000 0.668694 0.038 Uiso 1 2 calc R U P . .
C7 C 0.1689(3) 0.500000 0.6660(6) 0.042(3) Uani 1 2 d S T P . .
H7 H 0.171489 0.500000 0.731394 0.050 Uiso 1 2 calc R U P A .
C8 C 0.1203(3) 0.500000 0.6095(6) 0.034(2) Uani 1 2 d S T P A .
H8 H 0.090016 0.500000 0.636579 0.041 Uiso 1 2 calc R U P . .
C9 C 0.1154(3) 0.500000 0.5160(7) 0.0254(19) Uani 1 2 d S T P . .
H9 H 0.082139 0.500000 0.476985 0.030 Uiso 1 2 calc R U P A .
C10 C 0.1599(3) 0.500000 0.4795(6) 0.029(2) Uani 1 2 d S T P A .
C11 C 0.49437(19) 1.1974(8) 0.1500(3) 0.0117(10) Uani 1 1 d . . . . .
C12 C 0.3853(3) 1.500000 -0.0078(5) 0.0218(17) Uani 1 2 d S T P . .
H12 H 0.387908 1.500000 0.057550 0.026 Uiso 1 2 calc R U P . .
C13 C 0.3546(3) 1.500000 -0.1539(5) 0.029(2) Uani 1 2 d S T P . .
H13 H 0.331098 1.500000 -0.211539 0.035 Uiso 1 2 calc R U P . .
C14 C 0.2767(3) 1.500000 0.0183(5) 0.0240(19) Uani 1 2 d S T P B .
H14 H 0.302883 1.500000 0.072637 0.029 Uiso 1 2 calc R U P . .
C15 C 0.2207(3) 1.500000 0.0241(6) 0.0228(18) Uani 1 2 d S T P . .
C16 C 0.1834(3) 1.500000 -0.0584(6) 0.039(2) Uani 1 2 d S T P B .
H16 H 0.194450 1.500000 -0.116527 0.046 Uiso 1 2 calc R U P . .
C17 C 0.1315(3) 1.500000 -0.0556(6) 0.038(2) Uani 1 2 d S T P . .
H17 H 0.107256 1.500000 -0.112357 0.045 Uiso 1 2 calc R U P B .
C18 C 0.1131(3) 1.500000 0.0269(6) 0.030(2) Uani 1 2 d S T P B .
H18 H 0.076805 1.500000 0.026796 0.037 Uiso 1 2 calc R U P . .
C19 C 0.1485(3) 1.500000 0.1093(7) 0.042(3) Uani 1 2 d S T P . .
H19 H 0.137249 1.500000 0.167153 0.051 Uiso 1 2 calc R U P B .
C20 C 0.2013(3) 1.500000 0.1054(6) 0.029(2) Uani 1 2 d S T P B .
O5 O 0.3969(4) 0.500000 0.2044(5) 0.158(5) Uani 1 2 d S TU P . .
H5A H 0.364944 0.500000 0.191521 0.237 Uiso 1 2 d DR U P . .
H5B H 0.398884 0.500000 0.260831 0.237 Uiso 1 2 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 0.0033 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
C1 Pt1 C1 88.6(3) . 6_575 ?
C11 Pt1 C1 179.57(17) . . ?
C11 Pt1 C1 91.9(3) . 6_575 ?
C11 Pt1 C1 91.9(3) 6_575 . ?
C11 Pt1 C1 179.57(17) 6_575 6_575 ?
C11 Pt1 C11 87.7(3) 6_575 . ?
N1 Fe1 N1 87.9(3) . 6_565 ?
N1 Fe1 N1 180.0 . 5_666 ?
N1 Fe1 N1 87.9(3) 2_656 5_666 ?
N1 Fe1 N1 180.00(18) 6_565 2_656 ?
N1 Fe1 N1 92.1(3) 6_565 5_666 ?
N1 Fe1 N1 92.1(3) . 2_656 ?
N1 Fe1 N2 89.16(17) . 5_666 ?
N1 Fe1 N2 90.84(18) 2_656 5_666 ?
N1 Fe1 N2 90.84(17) . . ?
N1 Fe1 N2 90.84(17) 6_565 . ?
N1 Fe1 N2 90.84(17) 5_666 5_666 ?
N1 Fe1 N2 89.16(18) 5_666 . ?
N1 Fe1 N2 89.16(17) 6_565 5_666 ?
N1 Fe1 N2 89.16(17) 2_656 . ?
N2 Fe1 N2 180.0 5_666 . ?
N7 Fe2 N7 91.3(3) 6_585 5_685 ?
N7 Fe2 N7 88.7(3) . 6_585 ?
N7 Fe2 N7 180.0 . 5_685 ?
N7 Fe2 N7 91.3(3) . 2_655 ?
N7 Fe2 N7 180.00(18) 6_585 2_655 ?
N7 Fe2 N7 88.7(3) 2_655 5_685 ?
N7 Fe2 N8 87.96(17) . 5_685 ?
N7 Fe2 N8 92.04(17) 5_685 5_685 ?
N7 Fe2 N8 87.96(17) 6_585 5_685 ?
N7 Fe2 N8 87.96(17) 5_685 . ?
N7 Fe2 N8 92.04(17) . . ?
N7 Fe2 N8 92.04(17) 2_655 5_685 ?
N7 Fe2 N8 87.96(17) 2_655 . ?
N7 Fe2 N8 92.04(17) 6_585 . ?
N8 Fe2 N8 180.0 5_685 . ?
C1 N1 Fe1 176.7(5) . . ?
N3 N2 Fe1 122.2(5) . . ?
C2 N2 Fe1 129.3(5) . . ?
C2 N2 N3 108.5(6) . . ?
C3 N3 N2 106.1(6) . . ?
C2 N4 N5 122.6(6) . . ?
C3 N4 N5 131.5(7) . . ?
C3 N4 C2 105.9(6) . . ?
C4 N5 N4 116.5(7) . . ?
O1 N6 C10 113.8(6) . . ?
O2 N6 O1 118.8(8) . . ?
O2 N6 C10 123.2(7) . . ?
C11 N7 Fe2 172.1(4) . . ?
N9 N8 Fe2 121.0(5) . . ?
C12 N8 Fe2 130.7(5) . . ?
C12 N8 N9 108.3(6) . . ?
C13 N9 N8 105.1(6) . . ?
C12 N10 N11 133.2(7) . . ?
C13 N10 N11 122.2(6) . . ?
C13 N10 C12 104.6(6) . . ?
C14 N11 N10 119.7(6) . . ?
O3 N12 O4 122.0(8) . . ?
O3 N12 C20 120.5(6) . . ?
O4 N12 C20 116.2(6) . . ?
N1 C1 Pt1 176.2(5) . . ?
N2 C2 N4 108.7(6) . . ?
N2 C2 H2 125.7 . . ?
N4 C2 H2 125.7 . . ?
N3 C3 N4 110.9(7) . . ?
N3 C3 H3 124.6 . . ?
N4 C3 H3 124.6 . . ?
N5 C4 H4 119.4 . . ?
N5 C4 C5 121.2(8) . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.6(7) . . ?
C10 C5 C4 122.9(8) . . ?
C10 C5 C6 116.5(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(8) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(8) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(8) . . ?
C10 C9 H9 121.0 . . ?
C5 C10 N6 117.2(7) . . ?
C9 C10 N6 118.7(7) . . ?
C9 C10 C5 124.0(8) . . ?
N7 C11 Pt1 177.5(5) . . ?
N8 C12 N10 110.4(6) . . ?
N8 C12 H12 124.8 . . ?
N10 C12 H12 124.8 . . ?
N9 C13 N10 111.7(7) . . ?
N9 C13 H13 124.2 . . ?
N10 C13 H13 124.2 . . ?
N11 C14 H14 121.2 . . ?
N11 C14 C15 117.6(7) . . ?
C15 C14 H14 121.2 . . ?
C16 C15 C14 119.0(8) . . ?
C20 C15 C14 125.0(7) . . ?
C20 C15 C16 115.9(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(9) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.3(9) . . ?
C20 C19 H19 120.9 . . ?
C15 C20 N12 120.8(7) . . ?
C15 C20 C19 124.2(8) . . ?
C19 C20 N12 115.0(8) . . ?
H5A O5 H5B 96.0 . . ?
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 C1 1.990(5) . ?
Pt1 C1 1.990(5) 6_575 ?
Pt1 C11 1.984(6) 6_575 ?
Pt1 C11 1.984(6) . ?
Fe1 N1 1.929(5) 2_656 ?
Fe1 N1 1.929(5) 6_565 ?
Fe1 N1 1.929(5) 5_666 ?
Fe1 N1 1.929(5) . ?
Fe1 N2 1.964(6) . ?
Fe1 N2 1.964(6) 5_666 ?
Fe2 N7 1.927(5) 5_685 ?
Fe2 N7 1.927(5) 6_585 ?
Fe2 N7 1.927(5) . ?
Fe2 N7 1.927(5) 2_655 ?
Fe2 N8 1.987(6) 5_685 ?
Fe2 N8 1.988(6) . ?
O1 N6 1.265(6) . ?
O2 N6 1.168(6) . ?
O3 N12 1.180(7) . ?
O4 N12 1.258(6) . ?
N1 C1 1.154(8) . ?
N2 N3 1.382(8) . ?
N2 C2 1.312(9) . ?
N3 C3 1.316(10) . ?
N4 N5 1.384(9) . ?
N4 C2 1.368(9) . ?
N4 C3 1.343(10) . ?
N5 C4 1.243(10) . ?
N6 C10 1.473(11) . ?
N7 C11 1.152(8) . ?
N8 N9 1.407(8) . ?
N8 C12 1.280(9) . ?
N9 C13 1.300(9) . ?
N10 N11 1.382(8) . ?
N10 C12 1.360(9) . ?
N10 C13 1.355(10) . ?
N11 C14 1.262(10) . ?
N12 C20 1.470(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.468(11) . ?
C5 C6 1.400(11) . ?
C5 C10 1.397(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.355(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.487(11) . ?
C15 C16 1.408(11) . ?
C15 C20 1.381(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(12) . ?
O5 H5A 0.8234 . ?
O5 H5B 0.8205 . ?
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 N2 N3 C3 180.000(1) . . . . ?
Fe1 N2 C2 N4 180.000(1) . . . . ?
Fe2 N8 N9 C13 180.000(0) . . . . ?
Fe2 N8 C12 N10 180.000(0) . . . . ?
O1 N6 C10 C5 -55.3(6) . . . . ?
O1 N6 C10 C9 124.7(6) . . . . ?
O2 N6 C10 C5 148.3(7) . . . . ?
O2 N6 C10 C9 -31.7(7) . . . . ?
O3 N12 C20 C15 44.4(7) . . . . ?
O3 N12 C20 C19 -135.6(7) . . . . ?
O4 N12 C20 C15 -123.5(7) . . . . ?
O4 N12 C20 C19 56.5(7) . . . . ?
N2 N3 C3 N4 0.000(1) . . . . ?
N3 N2 C2 N4 0.000(1) . . . . ?
N4 N5 C4 C5 180.000(1) . . . . ?
N5 N4 C2 N2 180.000(1) . . . . ?
N5 N4 C3 N3 180.000(1) . . . . ?
N5 C4 C5 C6 0.000(2) . . . . ?
N5 C4 C5 C10 180.000(2) . . . . ?
N8 N9 C13 N10 0.000(0) . . . . ?
N9 N8 C12 N10 0.000(0) . . . . ?
N10 N11 C14 C15 180.000(0) . . . . ?
N11 N10 C12 N8 180.000(0) . . . . ?
N11 N10 C13 N9 180.000(0) . . . . ?
N11 C14 C15 C16 0.000(0) . . . . ?
N11 C14 C15 C20 180.000(0) . . . . ?
C2 N2 N3 C3 0.000(1) . . . . ?
C2 N4 N5 C4 180.000(1) . . . . ?
C2 N4 C3 N3 0.000(1) . . . . ?
C3 N4 N5 C4 0.000(2) . . . . ?
C3 N4 C2 N2 0.000(1) . . . . ?
C4 C5 C6 C7 180.000(2) . . . . ?
C4 C5 C10 N6 0.000(2) . . . . ?
C4 C5 C10 C9 180.000(2) . . . . ?
C5 C6 C7 C8 0.000(2) . . . . ?
C6 C5 C10 N6 180.000(1) . . . . ?
C6 C5 C10 C9 0.000(2) . . . . ?
C6 C7 C8 C9 0.000(2) . . . . ?
C7 C8 C9 C10 0.000(2) . . . . ?
C8 C9 C10 N6 180.000(2) . . . . ?
C8 C9 C10 C5 0.000(2) . . . . ?
C10 C5 C6 C7 0.000(2) . . . . ?
C12 N8 N9 C13 0.000(0) . . . . ?
C12 N10 N11 C14 0.000(0) . . . . ?
C12 N10 C13 N9 0.000(0) . . . . ?
C13 N10 N11 C14 180.000(0) . . . . ?
C13 N10 C12 N8 0.000(0) . . . . ?
C14 C15 C16 C17 180.000(0) . . . . ?
C14 C15 C20 N12 0.000(0) . . . . ?
C14 C15 C20 C19 180.000(0) . . . . ?
C15 C16 C17 C18 0.000(0) . . . . ?
C16 C15 C20 N12 180.000(0) . . . . ?
C16 C15 C20 C19 0.000(0) . . . . ?
C16 C17 C18 C19 0.000(0) . . . . ?
C17 C18 C19 C20 0.000(0) . . . . ?
C18 C19 C20 N12 180.000(0) . . . . ?
C18 C19 C20 C15 0.000(0) . . . . ?
C20 C15 C16 C17 0.000(0) . . . . ?
