#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/30/7203082.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_7203082
loop_
_publ_author_name
'Beves, Jonathon E.'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Kepert, Cameron J.'
'Neuburger, Markus'
'Price, David J.'
'Schaffner, Silvia'
_publ_section_title
;
 The conjugate acid of
 bis{4′-(4-pyridyl)-2,2′:6′,2″-terpyridine}iron(ii)
 as a self-complementary hydrogen-bonded building block
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1073
_journal_paper_doi               10.1039/b710332h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C42 H35 Cl3 Fe N8 O13'
_chemical_formula_weight         1021.98
_chemical_name_common            '[Fe(tpypy)(tpypyH)](ClO4)3.EtOH'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.060(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.367(11)
_cell_length_b                   16.290(13)
_cell_length_c                   18.720(15)
_cell_measurement_reflns_used    817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.6135
_cell_measurement_theta_min      2.577
_cell_volume                     4231(6)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41745
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         66
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 1995'
_exptl_crystal_colour            'dark red/purple'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0579P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5425
_reflns_number_total             10085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710332h.txt
_cod_data_source_block           jb34abs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33972(4) 0.11514(3) 0.21561(3) 0.01256(14) Uani 1 1 d . . .
Cl1 Cl 0.21747(7) 0.60603(6) 0.19041(5) 0.0186(2) Uani 1 1 d . . .
Cl2 Cl 0.20016(7) 0.62612(6) 0.48700(5) 0.0195(2) Uani 1 1 d . . .
Cl3 Cl 0.34001(7) 0.18838(6) 0.49777(5) 0.0194(2) Uani 1 1 d . . .
O1 O 0.1925(2) 0.54784(18) 0.23987(16) 0.0288(7) Uani 1 1 d . . .
O2 O 0.2926(2) 0.57259(19) 0.16237(16) 0.0319(8) Uani 1 1 d . . .
O3 O 0.2502(2) 0.68065(17) 0.22999(16) 0.0327(8) Uani 1 1 d . . .
O4 O 0.13315(19) 0.62377(17) 0.13059(14) 0.0259(7) Uani 1 1 d . . .
O5 O 0.1384(2) 0.6954(2) 0.46300(19) 0.0424(9) Uani 1 1 d . . .
O6 O 0.29094(19) 0.65225(18) 0.53483(15) 0.0261(7) Uani 1 1 d . . .
O7 O 0.15359(18) 0.57074(17) 0.52638(15) 0.0230(7) Uani 1 1 d . . .
O8 O 0.2184(2) 0.5857(2) 0.42408(16) 0.0428(9) Uani 1 1 d . . .
O9 O 0.3367(2) 0.24628(17) 0.43892(14) 0.0258(7) Uani 1 1 d . . .
O10 O 0.40677(19) 0.21740(17) 0.56524(14) 0.0247(7) Uani 1 1 d . . .
O11 O 0.3728(2) 0.10981(17) 0.47813(15) 0.0263(7) Uani 1 1 d . . .
O12 O 0.24574(19) 0.17910(19) 0.50939(15) 0.0304(7) Uani 1 1 d . . .
O13 O 0.0166(2) 0.4763(2) 0.10428(17) 0.0367(8) Uani 1 1 d D . .
N1 N 0.3507(2) 0.23519(19) 0.22910(16) 0.0135(7) Uani 1 1 d . . .
N2 N 0.4302(2) 0.11935(19) 0.30916(15) 0.0120(7) Uani 1 1 d . . .
N3 N 0.3567(2) -0.0031(2) 0.23507(16) 0.0143(7) Uani 1 1 d . . .
N4 N 0.8083(2) 0.1381(2) 0.63172(18) 0.0197(8) Uani 1 1 d D . .
N5 N 0.4340(2) 0.10943(19) 0.15524(16) 0.0121(7) Uani 1 1 d . . .
N6 N 0.2531(2) 0.11163(18) 0.12035(16) 0.0127(7) Uani 1 1 d . . .
N7 N 0.2167(2) 0.11877(19) 0.24363(16) 0.0138(7) Uani 1 1 d . . .
N8 N -0.0573(2) 0.1353(2) -0.23840(18) 0.0212(8) Uani 1 1 d . . .
C1 C 0.2993(3) 0.2937(2) 0.1845(2) 0.0187(9) Uani 1 1 d . . .
H1 H 0.2561 0.2777 0.1390 0.022 Uiso 1 1 calc R . .
C2 C 0.3077(3) 0.3753(3) 0.2028(2) 0.0255(10) Uani 1 1 d . . .
H2 H 0.2709 0.4149 0.1700 0.031 Uiso 1 1 calc R . .
C3 C 0.3691(3) 0.4002(3) 0.2684(2) 0.0253(10) Uani 1 1 d . . .
H3 H 0.3747 0.4567 0.2815 0.030 Uiso 1 1 calc R . .
C4 C 0.4228(3) 0.3415(2) 0.3150(2) 0.0192(9) Uani 1 1 d . . .
H4 H 0.4658 0.3572 0.3607 0.023 Uiso 1 1 calc R . .
C5 C 0.4131(3) 0.2601(2) 0.2943(2) 0.0138(8) Uani 1 1 d . . .
C6 C 0.4638(3) 0.1920(2) 0.3387(2) 0.0128(8) Uani 1 1 d . . .
C7 C 0.5384(3) 0.1972(2) 0.40280(19) 0.0151(9) Uani 1 1 d . . .
H7 H 0.5626 0.2491 0.4223 0.018 Uiso 1 1 calc R . .
C8 C 0.5768(2) 0.1249(2) 0.43784(19) 0.0139(8) Uani 1 1 d . . .
C9 C 0.6572(3) 0.1291(2) 0.5066(2) 0.0155(9) Uani 1 1 d . . .
C10 C 0.6645(3) 0.1934(2) 0.5560(2) 0.0175(9) Uani 1 1 d . . .
H10 H 0.6169 0.2353 0.5473 0.021 Uiso 1 1 calc R . .
C11 C 0.7413(3) 0.1965(3) 0.6180(2) 0.0188(9) Uani 1 1 d . . .
H11 H 0.7465 0.2411 0.6515 0.023 Uiso 1 1 calc R . .
C12 C 0.8027(3) 0.0751(3) 0.5858(2) 0.0233(10) Uani 1 1 d . . .
H12 H 0.8506 0.0334 0.5968 0.028 Uiso 1 1 calc R . .
C13 C 0.7281(3) 0.0694(3) 0.5219(2) 0.0210(9) Uani 1 1 d . . .
H13 H 0.7256 0.0247 0.4888 0.025 Uiso 1 1 calc R . .
C14 C 0.5402(3) 0.0499(2) 0.4079(2) 0.0152(9) Uani 1 1 d . . .
H14 H 0.5649 0.0000 0.4317 0.018 Uiso 1 1 calc R . .
C15 C 0.4668(3) 0.0489(2) 0.3427(2) 0.0134(8) Uani 1 1 d . . .
C16 C 0.4227(3) -0.0231(2) 0.30037(19) 0.0126(8) Uani 1 1 d . . .
C17 C 0.4451(3) -0.1035(2) 0.3214(2) 0.0167(9) Uani 1 1 d . . .
H17 H 0.4903 -0.1158 0.3670 0.020 Uiso 1 1 calc R . .
C18 C 0.4004(3) -0.1656(2) 0.2747(2) 0.0196(9) Uani 1 1 d . . .
H18 H 0.4147 -0.2214 0.2879 0.024 Uiso 1 1 calc R . .
C19 C 0.3347(3) -0.1461(3) 0.2086(2) 0.0213(9) Uani 1 1 d . . .
H19 H 0.3039 -0.1883 0.1759 0.026 Uiso 1 1 calc R . .
C20 C 0.3144(3) -0.0648(2) 0.1906(2) 0.0149(9) Uani 1 1 d . . .
H20 H 0.2690 -0.0519 0.1453 0.018 Uiso 1 1 calc R . .
C21 C 0.5305(3) 0.1101(2) 0.1783(2) 0.0154(8) Uani 1 1 d . . .
H21 H 0.5598 0.1159 0.2298 0.018 Uiso 1 1 calc R . .
C22 C 0.5896(3) 0.1026(2) 0.1310(2) 0.0167(9) Uani 1 1 d . . .
H22 H 0.6577 0.1033 0.1494 0.020 Uiso 1 1 calc R . .
C23 C 0.5468(3) 0.0939(2) 0.0558(2) 0.0178(9) Uani 1 1 d . . .
H23 H 0.5856 0.0882 0.0220 0.021 Uiso 1 1 calc R . .
C24 C 0.4484(3) 0.0937(2) 0.0307(2) 0.0168(9) Uani 1 1 d . . .
H24 H 0.4184 0.0876 -0.0206 0.020 Uiso 1 1 calc R . .
C25 C 0.3930(3) 0.1023(2) 0.08078(19) 0.0121(8) Uani 1 1 d . . .
C26 C 0.2875(3) 0.1065(2) 0.0601(2) 0.0135(8) Uani 1 1 d . . .
C27 C 0.2264(3) 0.1084(2) -0.01036(19) 0.0151(8) Uani 1 1 d . . .
H27 H 0.2517 0.1043 -0.0523 0.018 Uiso 1 1 calc R . .
C28 C 0.1275(3) 0.1163(2) -0.0194(2) 0.0162(8) Uani 1 1 d . . .
C29 C 0.0622(3) 0.1214(2) -0.09510(19) 0.0153(8) Uani 1 1 d . . .
C30 C 0.0811(3) 0.0773(3) -0.1538(2) 0.0211(9) Uani 1 1 d . . .
H30 H 0.1350 0.0414 -0.1457 0.025 Uiso 1 1 calc R . .
C31 C 0.0199(3) 0.0866(3) -0.2240(2) 0.0242(10) Uani 1 1 d . . .
H31 H 0.0336 0.0569 -0.2637 0.029 Uiso 1 1 calc R . .
C32 C -0.0758(3) 0.1780(3) -0.1821(2) 0.0214(9) Uani 1 1 d . . .
H32 H -0.1303 0.2132 -0.1919 0.026 Uiso 1 1 calc R . .
C33 C -0.0181(3) 0.1724(2) -0.1101(2) 0.0176(9) Uani 1 1 d . . .
H33 H -0.0335 0.2031 -0.0715 0.021 Uiso 1 1 calc R . .
C34 C 0.0926(3) 0.1207(2) 0.0433(2) 0.0171(9) Uani 1 1 d . . .
H34 H 0.0254 0.1256 0.0385 0.020 Uiso 1 1 calc R . .
C35 C 0.1572(3) 0.1177(2) 0.1130(2) 0.0160(8) Uani 1 1 d . . .
C36 C 0.1353(3) 0.1226(2) 0.1853(2) 0.0152(8) Uani 1 1 d . . .
C37 C 0.0450(3) 0.1310(2) 0.1962(2) 0.0216(10) Uani 1 1 d . . .
H37 H -0.0099 0.1337 0.1550 0.026 Uiso 1 1 calc R . .
C38 C 0.0344(3) 0.1357(3) 0.2675(2) 0.0249(10) Uani 1 1 d . . .
H38 H -0.0277 0.1416 0.2759 0.030 Uiso 1 1 calc R . .
C39 C 0.1156(3) 0.1317(3) 0.3262(2) 0.0244(10) Uani 1 1 d . . .
H39 H 0.1101 0.1350 0.3756 0.029 Uiso 1 1 calc R . .
C40 C 0.2046(3) 0.1227(2) 0.3123(2) 0.0199(9) Uani 1 1 d . . .
H40 H 0.2599 0.1190 0.3531 0.024 Uiso 1 1 calc R . .
C41 C 0.0652(4) 0.4233(3) 0.0673(3) 0.0479(14) Uani 1 1 d . . .
H41A H 0.1346 0.4233 0.0935 0.057 Uiso 1 1 calc R . .
H41B H 0.0589 0.4446 0.0167 0.057 Uiso 1 1 calc R . .
C42 C 0.0300(4) 0.3404(4) 0.0623(4) 0.073(2) Uani 1 1 d . . .
H42A H 0.0669 0.3066 0.0361 0.110 Uiso 1 1 calc R . .
H42B H -0.0383 0.3397 0.0353 0.110 Uiso 1 1 calc R . .
H42C H 0.0373 0.3184 0.1122 0.110 Uiso 1 1 calc R . .
H13A H 0.044(3) 0.5253(17) 0.107(3) 0.051(17) Uiso 1 1 d D . .
H4A H 0.855(3) 0.139(3) 0.6766(16) 0.050(15) Uiso 1 1 d D . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
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
N2 Fe1 N6 177.82(13) . . ?
N2 Fe1 N3 80.88(13) . . ?
N6 Fe1 N3 99.49(13) . . ?
N2 Fe1 N7 101.58(13) . . ?
N6 Fe1 N7 80.56(13) . . ?
N3 Fe1 N7 93.26(12) . . ?
N2 Fe1 N1 80.37(13) . . ?
N6 Fe1 N1 99.31(13) . . ?
N3 Fe1 N1 161.19(12) . . ?
N7 Fe1 N1 89.07(12) . . ?
N2 Fe1 N5 97.03(14) . . ?
N6 Fe1 N5 80.84(14) . . ?
N3 Fe1 N5 89.38(12) . . ?
N7 Fe1 N5 161.39(12) . . ?
N1 Fe1 N5 94.34(12) . . ?
O2 Cl1 O1 108.98(18) . . ?
O2 Cl1 O3 109.61(19) . . ?
O1 Cl1 O3 109.21(19) . . ?
O2 Cl1 O4 110.65(18) . . ?
O1 Cl1 O4 109.37(17) . . ?
O3 Cl1 O4 109.00(17) . . ?
O8 Cl2 O5 109.5(2) . . ?
O8 Cl2 O7 110.06(19) . . ?
O5 Cl2 O7 108.81(18) . . ?
O8 Cl2 O6 108.51(18) . . ?
O5 Cl2 O6 110.4(2) . . ?
O7 Cl2 O6 109.50(17) . . ?
O12 Cl3 O9 109.87(17) . . ?
O12 Cl3 O11 109.15(18) . . ?
O9 Cl3 O11 109.50(17) . . ?
O12 Cl3 O10 109.79(17) . . ?
O9 Cl3 O10 109.57(18) . . ?
O11 Cl3 O10 108.94(17) . . ?
C41 O13 H13A 108(3) . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Fe1 127.3(3) . . ?
C5 N1 Fe1 114.8(2) . . ?
C6 N2 C15 120.3(3) . . ?
C6 N2 Fe1 120.0(3) . . ?
C15 N2 Fe1 119.5(3) . . ?
C20 N3 C16 117.9(3) . . ?
C20 N3 Fe1 127.2(3) . . ?
C16 N3 Fe1 114.9(2) . . ?
C12 N4 C11 120.6(3) . . ?
C12 N4 H4A 120(3) . . ?
C11 N4 H4A 119(3) . . ?
C21 N5 C25 117.7(3) . . ?
C21 N5 Fe1 128.3(2) . . ?
C25 N5 Fe1 114.1(2) . . ?
C26 N6 C35 120.3(3) . . ?
C26 N6 Fe1 119.8(2) . . ?
C35 N6 Fe1 119.8(2) . . ?
C40 N7 C36 117.5(3) . . ?
C40 N7 Fe1 127.2(2) . . ?
C36 N7 Fe1 115.2(2) . . ?
C31 N8 C32 118.2(3) . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 113.2(3) . . ?
C4 C5 C6 124.8(3) . . ?
N2 C6 C7 121.6(3) . . ?
N2 C6 C5 111.3(3) . . ?
C7 C6 C5 127.1(4) . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C14 C8 C7 119.5(3) . . ?
C14 C8 C9 121.0(3) . . ?
C7 C8 C9 119.5(4) . . ?
C10 C9 C13 118.0(3) . . ?
C10 C9 C8 121.3(3) . . ?
C13 C9 C8 120.7(3) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N4 C11 C10 121.1(4) . . ?
N4 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N4 C12 C13 120.9(4) . . ?
N4 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C9 C13 C12 119.6(4) . . ?
C9 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C8 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C8 C14 H14 120.5 . . ?
N2 C15 C14 121.0(3) . . ?
N2 C15 C16 111.6(3) . . ?
C14 C15 C16 127.4(4) . . ?
N3 C16 C17 122.2(3) . . ?
N3 C16 C15 113.1(3) . . ?
C17 C16 C15 124.7(3) . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N3 C20 C19 122.3(4) . . ?
N3 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
N5 C21 C22 123.2(3) . . ?
N5 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 118.4(4) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N5 C25 C24 121.8(3) . . ?
N5 C25 C26 114.0(3) . . ?
C24 C25 C26 124.3(3) . . ?
N6 C26 C27 121.2(3) . . ?
N6 C26 C25 111.2(3) . . ?
C27 C26 C25 127.5(3) . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C34 C28 C27 118.8(3) . . ?
C34 C28 C29 121.6(3) . . ?
C27 C28 C29 119.6(3) . . ?
C33 C29 C30 118.0(3) . . ?
C33 C29 C28 120.8(3) . . ?
C30 C29 C28 121.2(3) . . ?
C31 C30 C29 118.9(4) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
N8 C31 C30 123.2(4) . . ?
N8 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
N8 C32 C33 122.5(4) . . ?
N8 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C29 119.3(4) . . ?
C32 C33 H33 120.4 . . ?
C29 C33 H33 120.4 . . ?
C35 C34 C28 119.3(3) . . ?
C35 C34 H34 120.3 . . ?
C28 C34 H34 120.3 . . ?
N6 C35 C34 120.8(3) . . ?
N6 C35 C36 111.5(3) . . ?
C34 C35 C36 127.7(3) . . ?
C37 C36 N7 121.9(3) . . ?
C37 C36 C35 125.4(3) . . ?
N7 C36 C35 112.7(3) . . ?
C36 C37 C38 119.6(4) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 118.9(4) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 119.3(4) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
N7 C40 C39 122.9(4) . . ?
N7 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
O13 C41 C42 113.4(5) . . ?
O13 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
O13 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Fe1 N2 1.892(3) . ?
Fe1 N6 1.892(3) . ?
Fe1 N3 1.964(4) . ?
Fe1 N7 1.971(3) . ?
Fe1 N1 1.973(4) . ?
Fe1 N5 1.979(3) . ?
Cl1 O2 1.425(3) . ?
Cl1 O1 1.434(3) . ?
Cl1 O3 1.437(3) . ?
Cl1 O4 1.449(3) . ?
Cl2 O8 1.432(3) . ?
Cl2 O5 1.433(3) . ?
Cl2 O7 1.436(3) . ?
Cl2 O6 1.441(3) . ?
Cl3 O12 1.435(3) . ?
Cl3 O9 1.442(3) . ?
Cl3 O11 1.444(3) . ?
Cl3 O10 1.452(3) . ?
O13 C41 1.402(6) . ?
O13 H13A 0.884(19) . ?
N1 C1 1.353(5) . ?
N1 C5 1.374(5) . ?
N2 C6 1.342(5) . ?
N2 C15 1.348(5) . ?
N3 C20 1.345(5) . ?
N3 C16 1.377(5) . ?
N4 C12 1.328(5) . ?
N4 C11 1.330(5) . ?
N4 H4A 0.927(19) . ?
N5 C21 1.341(4) . ?
N5 C25 1.370(4) . ?
N6 C26 1.346(4) . ?
N6 C35 1.351(5) . ?
N7 C40 1.343(4) . ?
N7 C36 1.379(5) . ?
N8 C31 1.333(5) . ?
N8 C32 1.345(5) . ?
C1 C2 1.371(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.463(5) . ?
C6 C7 1.388(5) . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C14 1.390(5) . ?
C8 C9 1.490(5) . ?
C9 C10 1.383(5) . ?
C9 C13 1.384(5) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.465(5) . ?
C16 C17 1.381(5) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.466(5) . ?
C26 C27 1.382(5) . ?
C27 C28 1.393(5) . ?
C27 H27 0.9500 . ?
C28 C34 1.392(5) . ?
C28 C29 1.485(5) . ?
C29 C33 1.390(5) . ?
C29 C30 1.397(5) . ?
C30 C31 1.387(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.392(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.470(5) . ?
C36 C37 1.371(5) . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.437(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O13 H13A O4 0.884(19) 2.03(2) 2.896(5) 166(5) .
N4 H4A N8 0.927(19) 1.76(2) 2.684(5) 177(4) 1_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195001
