#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:01:01 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715901.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_7715901
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         'C22 H12 Fe N10 Pt, 2(H2 O), C2 H3 N'
_chemical_formula_sum            'C24 H19 Fe N11 O2 Pt'
_chemical_formula_weight         744.44
_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                95.003(3)
_cell_angle_beta                 93.519(2)
_cell_angle_gamma                116.499(14)
_cell_formula_units_Z            2
_cell_length_a                   9.2213(8)
_cell_length_b                   10.5204(7)
_cell_length_c                   15.0384(13)
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      25.0220
_cell_measurement_theta_min      2.1510
_cell_volume                     1292.4(2)
_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      120.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46290
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    6.013
_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    1.913
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0131
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0149P)²+1.7448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4412
_reflns_number_total             4557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00870g2.cif
_cod_data_source_block           shm3fept_151
_cod_depositor_comments
'Adding full bibliography for 7715897--7715901.cif.'
_cod_database_code               7715901
_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   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N11-C23 = N11X-C23X
 1.2 with sigma of 0.01
 C24-C23 = C24-C23X
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(N11) = Uiso(N11X)
Uiso(C23X) = Uiso(C23)
4. Others
 Fixed Sof: N11(0.44435) N11X(0.55565) C23(0.44435) C23X(0.55565)
 H24A(0.44435) H24B(0.44435) H24C(0.44435) H24D(0.55565) H24E(0.55565)
 H24F(0.55565)
5.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.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)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24(H24D,H24E,H24F)
;
_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
Pt1 Pt -0.88961(2) -0.18629(2) 0.16635(2) 0.00913(3) Uani 1 1 d . . . . .
Fe1 Fe -0.90215(4) -0.68684(3) 0.17587(2) 0.00921(7) Uani 1 1 d . . . . .
N1 N -1.1272(2) -0.7775(2) 0.24726(13) 0.0129(4) Uani 1 1 d . . . . .
N2 N -0.6292(2) -0.5933(2) 0.18995(12) 0.0126(4) Uani 1 1 d . . . . .
N3 N -0.8257(2) -0.68597(19) 0.31262(12) 0.0103(4) Uani 1 1 d . . . . .
N4 N -0.8974(2) -0.7838(2) 0.44771(12) 0.0128(4) Uani 1 1 d . . . . .
N5 N -0.6198(2) -0.6804(2) 0.41606(12) 0.0124(4) Uani 1 1 d . . . . .
N6 N -0.5258(2) -0.7153(2) 0.58071(13) 0.0153(4) Uani 1 1 d . . . . .
N7 N -0.8860(2) -0.4808(2) 0.17939(13) 0.0139(4) Uani 1 1 d . . . . .
N8 N -0.7875(3) -0.0965(2) 0.37428(14) 0.0213(5) Uani 1 1 d . . . . .
N9 N -1.0173(3) -0.2740(2) -0.03861(14) 0.0209(5) Uani 1 1 d . . . . .
N10 N -0.9051(2) 0.1043(2) 0.16054(12) 0.0142(4) Uani 1 1 d . . . . .
C1 C -1.2803(3) -0.8161(3) 0.21164(17) 0.0191(5) Uani 1 1 d . . . . .
H1 H -1.299073 -0.807935 0.150054 0.023 Uiso 1 1 calc R U . . .
C2 C -1.4120(3) -0.8673(3) 0.26126(18) 0.0205(5) Uani 1 1 d . . . . .
H2 H -1.518783 -0.894873 0.233469 0.025 Uiso 1 1 calc R U . . .
C3 C -1.3877(3) -0.8783(3) 0.35087(18) 0.0201(5) Uani 1 1 d . . . . .
H3 H -1.476631 -0.911184 0.385962 0.024 Uiso 1 1 calc R U . . .
C4 C -1.2305(3) -0.8402(2) 0.38900(16) 0.0159(5) Uani 1 1 d . . . . .
H4 H -1.209533 -0.847358 0.450527 0.019 Uiso 1 1 calc R U . . .
C5 C -1.1055(3) -0.7916(2) 0.33508(15) 0.0119(5) Uani 1 1 d . . . . .
C6 C -0.9344(3) -0.7515(2) 0.36876(15) 0.0109(4) Uani 1 1 d . . . . .
C7 C -0.7377(3) -0.7423(2) 0.46871(15) 0.0114(4) Uani 1 1 d . . . . .
C8 C -0.6714(3) -0.6557(2) 0.33802(14) 0.0101(4) Uani 1 1 d . . . . .
C9 C -0.5572(3) -0.5949(2) 0.27066(14) 0.0110(4) Uani 1 1 d . . . . .
C10 C -0.3913(3) -0.5453(2) 0.28998(16) 0.0146(5) Uani 1 1 d . . . . .
H10 H -0.346025 -0.548223 0.347793 0.018 Uiso 1 1 calc R U . . .
C11 C -0.2922(3) -0.4911(3) 0.22300(17) 0.0193(5) Uani 1 1 d . . . . .
H11 H -0.177430 -0.456107 0.233972 0.023 Uiso 1 1 calc R U . . .
C12 C -0.3634(3) -0.4889(3) 0.14023(17) 0.0220(5) Uani 1 1 d . . . . .
H12 H -0.298331 -0.452878 0.093070 0.026 Uiso 1 1 calc R U . . .
C13 C -0.5309(3) -0.5399(3) 0.12664(16) 0.0183(5) Uani 1 1 d . . . . .
H13 H -0.578310 -0.536862 0.069477 0.022 Uiso 1 1 calc R U . . .
C14 C -0.6867(3) -0.7662(2) 0.55904(15) 0.0126(5) Uani 1 1 d . . . . .
C15 C -0.8013(3) -0.8331(2) 0.61682(16) 0.0154(5) Uani 1 1 d . . . . .
H15 H -0.914525 -0.869050 0.598731 0.018 Uiso 1 1 calc R U . . .
C16 C -0.7456(3) -0.8460(3) 0.70210(16) 0.0189(5) Uani 1 1 d . . . . .
H16 H -0.820619 -0.890920 0.743539 0.023 Uiso 1 1 calc R U . . .
C17 C -0.5801(3) -0.7926(3) 0.72563(16) 0.0184(5) Uani 1 1 d . . . . .
H17 H -0.538971 -0.799104 0.783652 0.022 Uiso 1 1 calc R U . . .
C18 C -0.4750(3) -0.7293(3) 0.66262(16) 0.0175(5) Uani 1 1 d . . . . .
H18 H -0.361214 -0.694149 0.678618 0.021 Uiso 1 1 calc R U . . .
C19 C -0.8837(3) -0.3718(2) 0.17385(14) 0.0113(5) Uani 1 1 d . . . . .
C20 C -0.8207(3) -0.1290(2) 0.29790(15) 0.0126(5) Uani 1 1 d . . . . .
C21 C -0.9672(3) -0.2434(2) 0.03609(16) 0.0153(5) Uani 1 1 d . . . . .
C22 C -0.8980(3) -0.0018(2) 0.16142(14) 0.0126(5) Uani 1 1 d . . . . .
O1W O -0.2363(2) -0.53984(19) 0.50499(12) 0.0222(4) Uani 1 1 d G . . . .
H1WA H -0.336117 -0.597728 0.512608 0.033 Uiso 1 1 d G U . . .
H1WB H -0.176608 -0.560612 0.542318 0.033 Uiso 1 1 d G U . . .
O2W O -0.0013(2) -0.5802(2) 0.60661(13) 0.0279(4) Uani 1 1 d G . . . .
H2WA H 0.076247 -0.548835 0.571921 0.042 Uiso 1 1 d G U . . .
H2WB H -0.035582 -0.671651 0.607425 0.042 Uiso 1 1 d G U . . .
N11 N -0.4280(9) -0.8494(10) 0.9936(6) 0.0729(15) Uiso 0.4443 1 d D . P A 1
N11X N -0.3998(8) -0.7466(8) 0.9872(5) 0.0729(15) Uiso 0.5556 1 d D . P B 2
C23 C -0.5605(8) -0.8704(8) 0.9779(5) 0.0343(10) Uiso 0.4443 1 d D . P A 1
C23X C -0.5413(6) -0.8183(6) 0.9754(4) 0.0343(10) Uiso 0.5556 1 d D . P B 2
C24 C -0.7191(4) -0.8919(4) 0.9578(2) 0.0523(10) Uani 1 1 d D . . . .
H24A H -0.782561 -0.984469 0.920620 0.078 Uiso 0.4443 1 calc R U P A 1
H24B H -0.718400 -0.815171 0.924987 0.078 Uiso 0.4443 1 calc R U P A 1
H24C H -0.768371 -0.891147 1.013636 0.078 Uiso 0.4443 1 calc R U P A 1
H24D H -0.751704 -0.895230 0.894055 0.078 Uiso 0.5556 1 calc R U P A 2
H24E H -0.764992 -0.840127 0.994385 0.078 Uiso 0.5556 1 calc R U P A 2
H24F H -0.759710 -0.989650 0.973220 0.078 Uiso 0.5556 1 calc R U P A 2
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
C19 Pt1 C20 90.88(9) . . ?
C21 Pt1 C19 90.17(9) . . ?
C21 Pt1 C20 177.56(9) . . ?
C22 Pt1 C19 178.70(9) . . ?
C22 Pt1 C20 88.16(9) . . ?
C22 Pt1 C21 90.75(9) . . ?
N2 Fe1 N1 145.66(7) . . ?
N3 Fe1 N1 72.64(7) . . ?
N3 Fe1 N2 73.02(7) . . ?
N3 Fe1 N10 82.74(7) . 1_545 ?
N7 Fe1 N1 95.46(7) . . ?
N7 Fe1 N2 90.42(7) . . ?
N7 Fe1 N3 101.06(7) . . ?
N7 Fe1 N10 174.23(7) . 1_545 ?
N9 Fe1 N1 106.39(8) 2_345 . ?
N9 Fe1 N2 107.48(8) 2_345 . ?
N9 Fe1 N3 169.55(7) 2_345 . ?
N9 Fe1 N7 89.39(8) 2_345 . ?
N9 Fe1 N10 86.86(7) 2_345 1_545 ?
N10 Fe1 N1 89.81(7) 1_545 . ?
N10 Fe1 N2 86.53(7) 1_545 . ?
C1 N1 Fe1 126.23(16) . . ?
C1 N1 C5 117.0(2) . . ?
C5 N1 Fe1 116.74(14) . . ?
C9 N2 Fe1 116.19(15) . . ?
C13 N2 Fe1 127.12(16) . . ?
C13 N2 C9 116.7(2) . . ?
C6 N3 Fe1 120.83(14) . . ?
C8 N3 Fe1 120.27(15) . . ?
C8 N3 C6 116.46(19) . . ?
C6 N4 C7 114.36(19) . . ?
C8 N5 C7 114.32(19) . . ?
C18 N6 C14 117.6(2) . . ?
C19 N7 Fe1 174.08(18) . . ?
C21 N9 Fe1 175.6(2) . 2_345 ?
C22 N10 Fe1 172.76(18) . 1_565 ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(2) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.7(2) . . ?
N1 C5 C6 113.90(19) . . ?
C4 C5 C6 122.4(2) . . ?
N3 C6 C5 114.54(19) . . ?
N4 C6 N3 124.3(2) . . ?
N4 C6 C5 121.1(2) . . ?
N4 C7 C14 117.0(2) . . ?
N5 C7 N4 126.0(2) . . ?
N5 C7 C14 117.01(19) . . ?
N3 C8 C9 114.88(19) . . ?
N5 C8 N3 124.4(2) . . ?
N5 C8 C9 120.64(19) . . ?
N2 C9 C8 114.46(19) . . ?
N2 C9 C10 123.7(2) . . ?
C10 C9 C8 121.8(2) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(2) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
N2 C13 C12 123.3(2) . . ?
N2 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N6 C14 C7 115.9(2) . . ?
N6 C14 C15 123.3(2) . . ?
C15 C14 C7 120.8(2) . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.1(2) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.5(2) . . ?
C18 C17 H17 120.7 . . ?
N6 C18 C17 123.3(2) . . ?
N6 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N7 C19 Pt1 177.4(2) . . ?
N8 C20 Pt1 177.1(2) . . ?
N9 C21 Pt1 176.8(2) . . ?
N10 C22 Pt1 178.2(2) . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 109.4 . . ?
N11 C23 C24 178.2(9) . . ?
N11X C23X C24 173.0(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C23X C24 H24D 109.5 . . ?
C23X C24 H24E 109.5 . . ?
C23X C24 H24F 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
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 C19 1.989(2) . ?
Pt1 C20 1.994(2) . ?
Pt1 C21 1.987(2) . ?
Pt1 C22 1.985(2) . ?
Fe1 N1 2.248(2) . ?
Fe1 N2 2.2439(19) . ?
Fe1 N3 2.1306(18) . ?
Fe1 N7 2.1014(19) . ?
Fe1 N9 2.091(2) 2_345 ?
Fe1 N10 2.1774(19) 1_545 ?
N1 C1 1.342(3) . ?
N1 C5 1.355(3) . ?
N2 C9 1.353(3) . ?
N2 C13 1.338(3) . ?
N3 C6 1.335(3) . ?
N3 C8 1.333(3) . ?
N4 C6 1.328(3) . ?
N4 C7 1.343(3) . ?
N5 C7 1.340(3) . ?
N5 C8 1.329(3) . ?
N6 C14 1.340(3) . ?
N6 C18 1.334(3) . ?
N7 C19 1.148(3) . ?
N8 C20 1.151(3) . ?
N9 C21 1.149(3) . ?
N10 C22 1.147(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 C6 1.482(3) . ?
C7 C14 1.488(3) . ?
C8 C9 1.479(3) . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8695 . ?
O2W H2WA 0.8702 . ?
O2W H2WB 0.8696 . ?
N11 C23 1.145(7) . ?
N11X C23X 1.172(6) . ?
C23 C24 1.386(6) . ?
C23X C24 1.461(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N11 0.95 2.48 3.399(9) 162.6 1_454 yes
C10 H10 O1W 0.95 2.49 3.439(3) 174.7 . yes
C15 H15 N8 0.95 2.67 3.539(3) 152.5 2_346 yes
C24 H24C N10 0.98 2.60 3.583(4) 178.6 1_546 yes
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 -178.08(18) . . . . ?
Fe1 N1 C5 C4 177.39(17) . . . . ?
Fe1 N1 C5 C6 -3.3(2) . . . . ?
Fe1 N2 C9 C8 -1.4(2) . . . . ?
Fe1 N2 C9 C10 178.21(17) . . . . ?
Fe1 N2 C13 C12 -177.51(18) . . . . ?
Fe1 N3 C6 N4 164.25(16) . . . . ?
Fe1 N3 C6 C5 -13.8(2) . . . . ?
Fe1 N3 C8 N5 -165.68(16) . . . . ?
Fe1 N3 C8 C9 12.4(2) . . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
N1 C5 C6 N3 10.7(3) . . . . ?
N1 C5 C6 N4 -167.50(19) . . . . ?
N2 C9 C10 C11 -0.2(3) . . . . ?
N3 C8 C9 N2 -6.7(3) . . . . ?
N3 C8 C9 C10 173.7(2) . . . . ?
N4 C7 C14 N6 -175.69(19) . . . . ?
N4 C7 C14 C15 2.3(3) . . . . ?
N5 C7 C14 N6 3.8(3) . . . . ?
N5 C7 C14 C15 -178.3(2) . . . . ?
N5 C8 C9 N2 171.48(19) . . . . ?
N5 C8 C9 C10 -8.2(3) . . . . ?
N6 C14 C15 C16 1.0(3) . . . . ?
C1 N1 C5 C4 -1.3(3) . . . . ?
C1 N1 C5 C6 178.04(19) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C3 C4 C5 C6 -178.5(2) . . . . ?
C4 C5 C6 N3 -170.0(2) . . . . ?
C4 C5 C6 N4 11.8(3) . . . . ?
C5 N1 C1 C2 0.5(3) . . . . ?
C6 N3 C8 N5 -3.3(3) . . . . ?
C6 N3 C8 C9 174.83(18) . . . . ?
C6 N4 C7 N5 -3.5(3) . . . . ?
C6 N4 C7 C14 175.87(19) . . . . ?
C7 N4 C6 N3 1.2(3) . . . . ?
C7 N4 C6 C5 179.17(19) . . . . ?
C7 N5 C8 N3 1.2(3) . . . . ?
C7 N5 C8 C9 -176.75(19) . . . . ?
C7 C14 C15 C16 -176.9(2) . . . . ?
C8 N3 C6 N4 1.9(3) . . . . ?
C8 N3 C6 C5 -176.16(18) . . . . ?
C8 N5 C7 N4 2.4(3) . . . . ?
C8 N5 C7 C14 -177.00(19) . . . . ?
C8 C9 C10 C11 179.4(2) . . . . ?
C9 N2 C13 C12 0.5(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 N2 -0.7(4) . . . . ?
C13 N2 C9 C8 -179.65(19) . . . . ?
C13 N2 C9 C10 0.0(3) . . . . ?
C14 N6 C18 C17 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 N6 1.1(4) . . . . ?
C18 N6 C14 C7 177.2(2) . . . . ?
C18 N6 C14 C15 -0.7(3) . . . . ?
