#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:45:32 +0300 (Sun, 05 May 2024) $
#$Revision: 291619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715620.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_7715620
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                 100.271(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.6222(8)
_cell_length_b                   7.2969(2)
_cell_length_c                   15.1034(4)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    280
_cell_measurement_theta_max      28.7500
_cell_measurement_theta_min      3.6300
_cell_volume                     2886.96(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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      280
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type
'CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19614
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.672
_diffrn_reflns_theta_min         3.617
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38450
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.858
_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         0.761
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²+2.8191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3060
_reflns_number_total             3708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00435c2.cif
_cod_data_source_block           280k-c2m
_cod_depositor_comments
'Adding full bibliography for 7715619--7715624.cif.'
_cod_database_code               7715620
_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   0.900
_shelx_estimated_absorpt_t_min   0.411
_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 0.49851(2) 1.000000 0.24852(2) 0.01809(6) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.01680(15) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 1.500000 0.000000 0.01928(16) Uani 1 4 d S T P . .
O1 O 0.1709(3) 0.6400(10) 0.3534(4) 0.117(2) Uani 0.5 1 d D . P A -1
O2 O 0.1208(2) 0.4147(9) 0.3376(4) 0.110(3) Uani 0.5 1 d D . P A -1
O3 O 0.2696(2) 1.6074(10) 0.2024(4) 0.109(2) Uani 0.5 1 d D . P B -1
O4 O 0.2302(3) 1.3769(10) 0.2484(4) 0.112(2) Uani 0.5 1 d D . P B -1
N1 N 0.50156(10) 0.7043(4) 0.39939(17) 0.0301(6) Uani 1 1 d . . . . .
N2 N 0.41670(13) 0.500000 0.4737(2) 0.0314(8) Uani 1 2 d S T P . .
N3 N 0.38683(15) 0.500000 0.3897(3) 0.0478(11) Uani 1 2 d S T P . .
N4 N 0.33701(14) 0.500000 0.4897(2) 0.0475(11) Uani 1 2 d S T P . .
N5 N 0.29596(15) 0.500000 0.5351(3) 0.0756(17) Uani 1 2 d S T P . .
N6 N 0.15082(19) 0.500000 0.3849(4) 0.0811(16) Uani 1 2 d DS T P . .
N7 N 0.49191(10) 1.2952(4) 0.09671(17) 0.0323(6) Uani 1 1 d . . . . .
N8 N 0.41658(14) 1.500000 -0.0527(2) 0.0347(9) Uani 1 2 d S T P . .
N9 N 0.39716(16) 1.500000 -0.1447(3) 0.0624(14) Uani 1 2 d S T P . .
N10 N 0.33386(15) 1.500000 -0.0692(3) 0.0454(11) Uani 1 2 d S T P . .
N11 N 0.28232(14) 1.500000 -0.0605(3) 0.0524(11) Uani 1 2 d S T P . .
N12 N 0.23521(18) 1.500000 0.1918(3) 0.0755(15) Uani 1 2 d DS T P . .
C1 C 0.50095(11) 0.8094(4) 0.34303(18) 0.0242(6) Uani 1 1 d . . . . .
C2 C 0.38615(16) 0.500000 0.5319(3) 0.0483(13) Uani 1 2 d S T P . .
H2 H 0.396685 0.500000 0.594039 0.058 Uiso 1 2 calc R U P . .
C3 C 0.33966(19) 0.500000 0.4002(3) 0.0530(15) Uani 1 2 d S T P . .
H3 H 0.311627 0.500000 0.353635 0.064 Uiso 1 2 calc R U P . .
C4 C 0.25270(18) 0.500000 0.4891(4) 0.0463(12) Uani 1 2 d S T P A .
H4 H 0.248752 0.500000 0.426672 0.056 Uiso 1 2 calc R U P . .
C5 C 0.20732(18) 0.500000 0.5322(4) 0.0467(13) Uani 1 2 d S T P . .
C6 C 0.2115(2) 0.500000 0.6243(4) 0.0723(19) Uani 1 2 d S T P A .
H6 H 0.243660 0.500000 0.660409 0.087 Uiso 1 2 calc R U P . .
C7 C 0.1687(2) 0.500000 0.6638(4) 0.086(2) Uani 1 2 d S T P . .
H7 H 0.172417 0.500000 0.726176 0.104 Uiso 1 2 calc R U P A .
C8 C 0.1201(2) 0.500000 0.6119(5) 0.0737(19) Uani 1 2 d S T P A .
H8 H 0.091461 0.500000 0.639253 0.088 Uiso 1 2 calc R U P . .
C9 C 0.1148(2) 0.500000 0.5208(5) 0.0604(17) Uani 1 2 d S T P . .
H9 H 0.082569 0.500000 0.484775 0.072 Uiso 1 2 calc R U P A .
C10 C 0.1579(2) 0.500000 0.4832(4) 0.0536(14) Uani 1 2 d S T P A .
C11 C 0.49479(12) 1.1900(4) 0.15364(19) 0.0252(6) Uani 1 1 d . . . . .
C12 C 0.37856(16) 1.500000 -0.0097(3) 0.0369(10) Uani 1 2 d S T P . .
H12 H 0.381467 1.500000 0.052552 0.044 Uiso 1 2 calc R U P . .
C13 C 0.3478(2) 1.500000 -0.1517(3) 0.0677(18) Uani 1 2 d S T P . .
H13 H 0.324956 1.500000 -0.205999 0.081 Uiso 1 2 calc R U P . .
C14 C 0.27154(18) 1.500000 0.0173(3) 0.0446(12) Uani 1 2 d S T P B .
H14 H 0.297049 1.500000 0.068122 0.054 Uiso 1 2 calc R U P . .
C15 C 0.21721(17) 1.500000 0.0252(4) 0.0408(11) Uani 1 2 d S T P . .
C16 C 0.17926(19) 1.500000 -0.0527(4) 0.0613(16) Uani 1 2 d S T P B .
H16 H 0.188861 1.500000 -0.108961 0.074 Uiso 1 2 calc R U P . .
C17 C 0.1285(2) 1.500000 -0.0472(4) 0.0676(17) Uani 1 2 d S T P . .
H17 H 0.104293 1.500000 -0.099904 0.081 Uiso 1 2 calc R U P B .
C18 C 0.1125(2) 1.500000 0.0339(4) 0.0581(16) Uani 1 2 d S T P B .
H18 H 0.077870 1.500000 0.036535 0.070 Uiso 1 2 calc R U P . .
C19 C 0.1481(2) 1.500000 0.1111(4) 0.0666(18) Uani 1 2 d S T P . .
H19 H 0.137975 1.500000 0.166920 0.080 Uiso 1 2 calc R U P B .
C20 C 0.19895(19) 1.500000 0.1055(4) 0.0506(14) Uani 1 2 d S T P B .
O5 O 0.3959(2) 0.500000 0.2005(3) 0.199(3) Uani 1 2 d S TU P . .
H5A H 0.363915 0.500000 0.187558 0.298 Uiso 1 2 d DR U P . .
H5B H 0.397855 0.500000 0.256868 0.298 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 88.93(16) . 6_575 ?
C11 Pt1 C1 179.02(9) 6_575 6_575 ?
C11 Pt1 C1 91.18(14) 6_575 . ?
C11 Pt1 C1 179.03(9) . . ?
C11 Pt1 C1 91.18(14) . 6_575 ?
C11 Pt1 C11 88.69(16) 6_575 . ?
N1 Fe1 N1 180.00(10) 6_565 2_656 ?
N1 Fe1 N1 91.39(14) 6_565 5_666 ?
N1 Fe1 N1 91.39(14) 2_656 . ?
N1 Fe1 N1 88.61(14) 6_565 . ?
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N1 88.61(14) 2_656 5_666 ?
N1 Fe1 N2 88.93(10) 6_565 5_666 ?
N1 Fe1 N2 91.07(10) . . ?
N1 Fe1 N2 88.93(10) 5_666 . ?
N1 Fe1 N2 91.07(10) 5_666 5_666 ?
N1 Fe1 N2 91.07(10) 2_656 5_666 ?
N1 Fe1 N2 91.07(10) 6_565 . ?
N1 Fe1 N2 88.93(10) 2_656 . ?
N1 Fe1 N2 88.93(10) . 5_666 ?
N2 Fe1 N2 180.0 5_666 . ?
N7 Fe2 N7 90.73(15) . 2_655 ?
N7 Fe2 N7 180.0 . 5_685 ?
N7 Fe2 N7 90.73(15) 6_585 5_685 ?
N7 Fe2 N7 180.00(10) 6_585 2_655 ?
N7 Fe2 N7 89.27(15) . 6_585 ?
N7 Fe2 N7 89.27(15) 2_655 5_685 ?
N7 Fe2 N8 91.64(10) . . ?
N7 Fe2 N8 88.36(10) 2_655 . ?
N7 Fe2 N8 88.36(10) 6_585 5_685 ?
N7 Fe2 N8 91.64(10) 6_585 . ?
N7 Fe2 N8 91.64(10) 2_655 5_685 ?
N7 Fe2 N8 91.64(10) 5_685 5_685 ?
N7 Fe2 N8 88.36(10) . 5_685 ?
N7 Fe2 N8 88.36(10) 5_685 . ?
N8 Fe2 N8 180.00(7) . 5_685 ?
C1 N1 Fe1 177.1(3) . . ?
N3 N2 Fe1 124.8(3) . . ?
C2 N2 Fe1 128.0(3) . . ?
C2 N2 N3 107.2(4) . . ?
C3 N3 N2 107.6(4) . . ?
C2 N4 N5 123.2(4) . . ?
C2 N4 C3 104.6(4) . . ?
C3 N4 N5 132.2(4) . . ?
C4 N5 N4 117.4(4) . . ?
O1 N6 C10 113.0(4) . . ?
O2 N6 O1 119.1(6) . . ?
O2 N6 C10 125.3(5) . . ?
C11 N7 Fe2 170.1(3) . . ?
N9 N8 Fe2 121.8(3) . . ?
C12 N8 Fe2 129.9(3) . . ?
C12 N8 N9 108.4(4) . . ?
C13 N9 N8 105.7(4) . . ?
C12 N10 N11 134.1(4) . . ?
C12 N10 C13 104.8(4) . . ?
C13 N10 N11 121.1(4) . . ?
C14 N11 N10 118.6(4) . . ?
O3 N12 O4 123.2(6) . . ?
O3 N12 C20 118.9(4) . . ?
O4 N12 C20 117.7(4) . . ?
N1 C1 Pt1 177.4(3) . . ?
N2 C2 N4 110.5(4) . . ?
N2 C2 H2 124.7 . . ?
N4 C2 H2 124.7 . . ?
N3 C3 N4 110.1(4) . . ?
N3 C3 H3 124.9 . . ?
N4 C3 H3 124.9 . . ?
N5 C4 H4 119.7 . . ?
N5 C4 C5 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 C10 115.9(5) . . ?
C10 C5 C4 122.6(5) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(6) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(6) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.5(5) . . ?
C10 C9 H9 120.8 . . ?
C5 C10 N6 118.6(5) . . ?
C9 C10 N6 117.1(5) . . ?
C9 C10 C5 124.3(6) . . ?
N7 C11 Pt1 177.6(3) . . ?
N8 C12 N10 109.9(4) . . ?
N8 C12 H12 125.1 . . ?
N10 C12 H12 125.1 . . ?
N9 C13 N10 111.2(4) . . ?
N9 C13 H13 124.4 . . ?
N10 C13 H13 124.4 . . ?
N11 C14 H14 121.1 . . ?
N11 C14 C15 117.8(4) . . ?
C15 C14 H14 121.1 . . ?
C16 C15 C14 120.1(5) . . ?
C20 C15 C14 125.0(4) . . ?
C20 C15 C16 114.9(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 N12 119.8(5) . . ?
C19 C20 N12 116.3(5) . . ?
C19 C20 C15 123.9(5) . . ?
H5A O5 H5B 96.5 . . ?
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
Pt1 C1 1.986(3) . ?
Pt1 C1 1.986(3) 6_575 ?
Pt1 C11 1.984(3) 6_575 ?
Pt1 C11 1.984(3) . ?
Fe1 N1 2.134(3) 2_656 ?
Fe1 N1 2.134(3) 5_666 ?
Fe1 N1 2.134(3) 6_565 ?
Fe1 N1 2.134(3) . ?
Fe1 N2 2.182(3) 5_666 ?
Fe1 N2 2.182(3) . ?
Fe2 N7 2.127(3) 2_655 ?
Fe2 N7 2.127(3) 5_685 ?
Fe2 N7 2.127(3) 6_585 ?
Fe2 N7 2.127(3) . ?
Fe2 N8 2.221(4) . ?
Fe2 N8 2.221(4) 5_685 ?
O1 N6 1.284(5) . ?
O2 N6 1.154(5) . ?
O3 N12 1.194(5) . ?
O4 N12 1.263(5) . ?
N1 C1 1.143(4) . ?
N2 N3 1.372(5) . ?
N2 C2 1.299(5) . ?
N3 C3 1.293(6) . ?
N4 N5 1.390(5) . ?
N4 C2 1.349(5) . ?
N4 C3 1.365(6) . ?
N5 C4 1.234(6) . ?
N6 C10 1.462(7) . ?
N7 C11 1.145(4) . ?
N8 N9 1.394(5) . ?
N8 C12 1.296(6) . ?
N9 C13 1.299(6) . ?
N10 N11 1.402(5) . ?
N10 C12 1.357(5) . ?
N10 C13 1.362(6) . ?
N11 C14 1.257(6) . ?
N12 C20 1.477(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.471(7) . ?
C5 C6 1.375(8) . ?
C5 C10 1.391(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.472(6) . ?
C15 C16 1.407(7) . ?
C15 C20 1.385(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(7) . ?
O5 H5A 0.8383 . ?
O5 H5B 0.8442 . ?
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 -59.8(5) . . . . ?
O1 N6 C10 C9 120.2(5) . . . . ?
O2 N6 C10 C5 138.6(6) . . . . ?
O2 N6 C10 C9 -41.4(6) . . . . ?
O3 N12 C20 C15 48.6(5) . . . . ?
O3 N12 C20 C19 -131.4(5) . . . . ?
O4 N12 C20 C15 -126.5(5) . . . . ?
O4 N12 C20 C19 53.5(5) . . . . ?
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(1) . . . . ?
N5 C4 C5 C10 180.000(1) . . . . ?
N8 N9 C13 N10 0.000(0) . . . . ?
N9 N8 C12 N10 0.000(0) . . . . ?
N10 N11 C14 C15 180.0 . . . . ?
N11 N10 C12 N8 180.0 . . . . ?
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(1) . . . . ?
C3 N4 C2 N2 0.000(1) . . . . ?
C4 C5 C6 C7 180.000(1) . . . . ?
C4 C5 C10 N6 0.000(1) . . . . ?
C4 C5 C10 C9 180.000(1) . . . . ?
C5 C6 C7 C8 0.000(2) . . . . ?
C6 C5 C10 N6 180.000(1) . . . . ?
C6 C5 C10 C9 0.000(1) . . . . ?
C6 C7 C8 C9 0.000(2) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C8 C9 C10 N6 180.000(1) . . . . ?
C8 C9 C10 C5 0.000(1) . . . . ?
C10 C5 C6 C7 0.000(1) . . . . ?
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 0.0 . . . . ?
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) . . . . ?
