#------------------------------------------------------------------------------
#$Date: 2018-08-14 11:04:39 +0300 (Tue, 14 Aug 2018) $
#$Revision: 209668 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/01/2300108.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300108
loop_
_publ_author_name
'Kusz, Joachim'
'Schollmeyer, Dieter'
'Spiering, Hartmunt'
'Gütlich, Philipp'
_publ_section_title
;
 The LIESST state of [Fe(pic)₃]Cl₂.EtOH -- the superstructure under
 continuous irradiation
;
_journal_coden_ASTM              JACGAR
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              528
_journal_page_last               536
_journal_paper_doi               10.1107/S0021889805009891
_journal_volume                  38
_journal_year                    2005
_chemical_formula_moiety         'C18 H24 Fe N6, C2 H6 O, 2(Cl)'
_chemical_formula_sum            'C40 H60 Cl4 Fe2 N12 O2'
_chemical_formula_weight         994.50
_chemical_name_common
;
 tris(2-Picolylamine)-iron(ii) chloride ethanol solvate
;
_chemical_name_systematic
;
 tris(2-Picolylamine)-iron(ii) chloride ethanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 117.33(3)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   21.6080(18)
_cell_length_b                   21.6945(14)
_cell_length_c                   11.395(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      21.5
_cell_volume                     4745(2)
_computing_cell_refinement       'Enraf Nonius Software V5'
_computing_data_collection       'Enraf Nonius Software V5'
_computing_data_reduction        'Corinc (Dräger, 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      118.0(10)
_diffrn_detector_area_resol_mean 'point detector'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       θ/2ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10076
_diffrn_reflns_theta_full        73.75
_diffrn_reflns_theta_max         73.75
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        7.8
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.784
_refine_diff_density_min         -1.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0851
_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)+(0.1507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2539
_reflns_number_gt                5558
_reflns_number_total             9586
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             2300097
_cod_data_source_file            aj5030.cif
_cod_data_source_block           fpic118h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4745.4(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Fe1 0.23626(5) 0.13797(4) 0.20150(9) 0.0173(2) Uani d . 1 . . Fe
Fe1A 0.26474(5) -0.12980(4) -0.18916(10) 0.0191(2) Uani d . 1 . . Fe
Cl2 0.31489(8) 0.07458(7) -0.06222(15) 0.0248(3) Uani d . 1 . . Cl
Cl1 -0.11672(8) -0.23200(7) -0.41747(16) 0.0268(3) Uani d . 1 . . Cl
Cl2A 0.17877(8) -0.06458(7) 0.06276(15) 0.0240(3) Uani d . 1 . . Cl
Cl1A 0.61866(8) 0.21996(7) 0.42182(16) 0.0269(3) Uani d . 1 . . Cl
N4 0.1384(3) 0.1049(2) 0.1319(6) 0.0253(12) Uani d . 1 . . N
N1 0.2772(3) 0.0558(2) 0.1841(5) 0.0207(10) Uani d . 1 . . N
H1A 0.2427 0.0263 0.1535 0.025 Uiso calc R 1 . . H
H1B 0.2941 0.0596 0.1237 0.025 Uiso calc R 1 . . H
N5 0.2022(3) 0.2214(2) 0.2341(5) 0.0219(11) Uani d . 1 . . N
H5A 0.1777 0.2418 0.1552 0.026 Uiso calc R 1 . . H
H5B 0.1729 0.2154 0.2716 0.026 Uiso calc R 1 . . H
N2A 0.2224(3) -0.0968(2) -0.3889(5) 0.0222(11) Uani d . 1 . . N
N2 0.2727(3) 0.1055(2) 0.3898(5) 0.0188(10) Uani d . 1 . . N
N6A 0.1790(3) -0.1901(2) -0.2254(5) 0.0231(11) Uani d . 1 . . N
C12A 0.4073(4) -0.0960(3) -0.1837(8) 0.0369(18) Uani d . 1 . . C
H12A 0.3837 -0.1031 -0.2763 0.044 Uiso calc R 1 . . H
N1A 0.2149(3) -0.0456(2) -0.1845(5) 0.0245(11) Uani d . 1 . . N
H1AA 0.1977 -0.0493 -0.1245 0.029 Uiso calc R 1 . . H
H1AB 0.2474 -0.0145 -0.1561 0.029 Uiso calc R 1 . . H
C6 0.2548(3) 0.1252(3) 0.4824(6) 0.0252(13) Uani d . 1 . . C
H6 0.2247 0.1598 0.4633 0.030 Uiso calc R 1 . . H
C15A 0.1232(3) -0.2855(3) -0.3228(7) 0.0272(14) Uani d . 1 . . C
H15A 0.1239 -0.3228 -0.3658 0.033 Uiso calc R 1 . . H
C5A 0.2117(3) -0.0916(3) -0.6091(6) 0.0270(14) Uani d . 1 . . C
H5A2 0.2247 -0.1070 -0.6728 0.032 Uiso calc R 1 . . H
C17 0.4298(3) 0.2149(3) 0.2441(7) 0.0274(14) Uani d . 1 . . C
H17 0.4655 0.2037 0.2213 0.033 Uiso calc R 1 . . H
N3A 0.3036(3) -0.1335(3) 0.0218(6) 0.0343(14) Uani d . 1 . . N
H3AA 0.2681 -0.1257 0.0429 0.041 Uiso calc R 1 . . H
H3AB 0.3212 -0.1720 0.0526 0.041 Uiso calc R 1 . . H
N5A 0.2979(3) -0.2165(2) -0.2308(5) 0.0220(11) Uani d . 1 . . N
H5AA 0.3251 -0.2098 -0.2724 0.026 Uiso calc R 1 . . H
H5AB 0.3246 -0.2369 -0.1529 0.026 Uiso calc R 1 . . H
C4A 0.1647(4) -0.0442(3) -0.6400(7) 0.0320(15) Uani d . 1 . . C
H4A 0.1450 -0.0261 -0.7254 0.038 Uiso calc R 1 . . H
C18A 0.1258(3) -0.1797(3) -0.1958(7) 0.0270(14) Uani d . 1 . . C
H18A 0.1270 -0.1430 -0.1494 0.032 Uiso calc R 1 . . H
C16A 0.0688(4) -0.2727(3) -0.2948(7) 0.0302(15) Uani d . 1 . . C
H16A 0.0308 -0.3006 -0.3206 0.036 Uiso calc R 1 . . H
N6 0.3226(3) 0.1891(2) 0.2449(5) 0.0219(11) Uani d . 1 . . N
N4A 0.3705(3) -0.0969(2) -0.1164(6) 0.0295(13) Uani d . 1 . . N
C1 0.3334(3) 0.0364(3) 0.3116(6) 0.0248(13) Uani d . 1 . . C
H1A2 0.3779 0.0554 0.3257 0.030 Uiso calc R 1 . . H
H1B2 0.3387 -0.0090 0.3134 0.030 Uiso calc R 1 . . H
C2 0.3153(3) 0.0565(3) 0.4192(6) 0.0220(13) Uani d . 1 . . C
C13A 0.2375(3) -0.2553(3) -0.3160(7) 0.0257(14) Uani d . 1 . . C
H13A 0.2506 -0.2994 -0.2999 0.031 Uiso calc R 1 . . H
H13B 0.2235 -0.2463 -0.4100 0.031 Uiso calc R 1 . . H
C14A 0.1770(3) -0.2429(3) -0.2873(6) 0.0214(13) Uani d . 1 . . C
C8 0.1042(3) 0.0970(3) 0.0007(7) 0.0259(14) Uani d . 1 . . C
C13 0.2633(3) 0.2592(3) 0.3242(6) 0.0243(13) Uani d . 1 . . C
H13Z 0.2748 0.2503 0.4172 0.029 Uiso calc R 1 . . H
H13X 0.2517 0.3036 0.3077 0.029 Uiso calc R 1 . . H
C3A 0.1462(4) -0.0228(3) -0.5457(7) 0.0283(14) Uani d . 1 . . C
H3A 0.1137 0.0099 -0.5652 0.034 Uiso calc R 1 . . H
C15 0.3792(3) 0.2856(3) 0.3356(7) 0.0262(14) Uani d . 1 . . C
H15 0.3795 0.3235 0.3776 0.031 Uiso calc R 1 . . H
C10 -0.0027(4) 0.0756(3) 0.0065(9) 0.0383(18) Uani d . 1 . . C
H10 -0.0507 0.0652 -0.0364 0.046 Uiso calc R 1 . . H
C30A 0.0031(5) -0.1644(5) -0.5707(9) 0.065(3) Uani d . 1 . . C
H30A -0.0033 -0.2024 -0.5311 0.098 Uiso calc R 1 . . H
H30B 0.0529 -0.1574 -0.5408 0.098 Uiso calc R 1 . . H
H30C -0.0209 -0.1681 -0.6672 0.098 Uiso calc R 1 . . H
C2A 0.1762(3) -0.0505(3) -0.4224(6) 0.0223(12) Uani d . 1 . . C
C9A 0.4745(4) -0.0756(3) 0.0802(9) 0.0378(17) Uani d . 1 . . C
H9A 0.4973 -0.0687 0.1729 0.045 Uiso calc R 1 . . H
C16 0.4336(3) 0.2706(3) 0.3078(7) 0.0284(15) Uani d . 1 . . C
H16 0.4722 0.2975 0.3316 0.034 Uiso calc R 1 . . H
C4 0.3230(4) 0.0466(3) 0.6333(6) 0.0285(14) Uani d . 1 . . C
H4 0.3406 0.0265 0.7165 0.034 Uiso calc R 1 . . H
C17A 0.0703(3) -0.2189(3) -0.2285(7) 0.0289(15) Uani d . 1 . . C
H17A 0.0341 -0.2092 -0.2063 0.035 Uiso calc R 1 . . H
C14 0.3245(3) 0.2447(3) 0.3014(6) 0.0218(13) Uani d . 1 . . C
C1A 0.1580(4) -0.0291(3) -0.3136(6) 0.0269(14) Uani d . 1 . . C
H1AZ 0.1509 0.0161 -0.3190 0.032 Uiso calc R 1 . . H
H1AX 0.1143 -0.0491 -0.3255 0.032 Uiso calc R 1 . . H
C7A 0.3581(4) -0.0874(4) 0.0824(7) 0.0338(16) Uani d . 1 . . C
H7AA 0.3866 -0.0970 0.1773 0.041 Uiso calc R 1 . . H
H7AB 0.3369 -0.0462 0.0754 0.041 Uiso calc R 1 . . H
C10A 0.5121(4) -0.0749(3) 0.0093(9) 0.0394(19) Uani d . 1 . . C
H10A 0.5609 -0.0673 0.0530 0.047 Uiso calc R 1 . . H
O32A -0.0954(4) -0.1151(3) -0.5604(9) 0.086(3) Uani d . 1 . . O
H32A -0.1023 -0.1463 -0.5241 0.128 Uiso calc R 1 . . H
C31 0.5261(4) 0.1025(4) 0.5289(9) 0.0438(19) Uani d . 1 . . C
H31A 0.5156 0.0639 0.5625 0.053 Uiso calc R 1 . . H
H31B 0.5009 0.1010 0.4312 0.053 Uiso calc R 1 . . H
C18 0.3743(3) 0.1764(3) 0.2145(7) 0.0268(14) Uani d . 1 . . C
H18 0.3723 0.1389 0.1701 0.032 Uiso calc R 1 . . H
C11A 0.4785(4) -0.0852(3) -0.1243(10) 0.045(2) Uani d . 1 . . C
H11A 0.5034 -0.0849 -0.1748 0.054 Uiso calc R 1 . . H
C7 0.1478(4) 0.1066(3) -0.0678(7) 0.0307(15) Uani d . 1 . . C
H7A 0.1690 0.0670 -0.0736 0.037 Uiso calc R 1 . . H
H7B 0.1183 0.1217 -0.1587 0.037 Uiso calc R 1 . . H
C6A 0.2397(3) -0.1164(3) -0.4842(6) 0.0252(13) Uani d . 1 . . C
H6A 0.2727 -0.1488 -0.4630 0.030 Uiso calc R 1 . . H
C8A 0.4037(4) -0.0864(3) 0.0153(7) 0.0278(14) Uani d . 1 . . C
N3 0.2030(3) 0.1520(3) 0.0060(6) 0.0302(13) Uani d . 1 . . N
H3A1 0.1858 0.1914 -0.0167 0.036 Uiso calc R 1 . . H
H3B 0.2394 0.1472 -0.0139 0.036 Uiso calc R 1 . . H
C9 0.0339(4) 0.0822(3) -0.0641(8) 0.0331(16) Uani d . 1 . . C
H9 0.0112 0.0767 -0.1572 0.040 Uiso calc R 1 . . H
C11 0.0326(4) 0.0846(3) 0.1444(8) 0.0371(17) Uani d . 1 . . C
H11 0.0089 0.0813 0.1965 0.044 Uiso calc R 1 . . H
C3 0.3409(3) 0.0267(3) 0.5381(6) 0.0263(14) Uani d . 1 . . C
H3 0.3711 -0.0077 0.5550 0.032 Uiso calc R 1 . . H
O32 0.5982(3) 0.1045(3) 0.5686(6) 0.0465(14) Uani d . 1 . . O
H32 0.6076 0.1366 0.5388 0.070 Uiso calc R 1 . . H
C5 0.2788(3) 0.0966(3) 0.6046(6) 0.0266(14) Uani d . 1 . . C
H5 0.2649 0.1112 0.6676 0.032 Uiso calc R 1 . . H
C30 0.4990(5) 0.1559(4) 0.5755(9) 0.051(2) Uani d . 1 . . C
H30Z 0.5278 0.1614 0.6708 0.077 Uiso calc R 1 . . H
H30X 0.4507 0.1477 0.5569 0.077 Uiso calc R 1 . . H
H30V 0.5007 0.1934 0.5291 0.077 Uiso calc R 1 . . H
C12 0.1022(4) 0.0984(3) 0.2010(8) 0.0316(16) Uani d . 1 . . C
H12 0.1263 0.1036 0.2941 0.038 Uiso calc R 1 . . H
C31A -0.0261(5) -0.1120(4) -0.5302(11) 0.056(2) Uani d . 1 . . C
H31Z 0.0012 -0.1072 -0.4334 0.067 Uiso calc R 1 . . H
H31X -0.0191 -0.0742 -0.5713 0.067 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Fe1 N3 . . 80.9(2) ?
N4 Fe1 N6 . . 166.2(2) ?
N3 Fe1 N6 . . 90.5(2) ?
N4 Fe1 N1 . . 94.2(2) ?
N3 Fe1 N1 . . 88.6(2) ?
N6 Fe1 N1 . . 96.4(2) ?
N4 Fe1 N2 . . 96.9(2) ?
N3 Fe1 N2 . . 168.1(2) ?
N6 Fe1 N2 . . 93.7(2) ?
N1 Fe1 N2 . . 79.9(2) ?
N4 Fe1 N5 . . 89.2(2) ?
N3 Fe1 N5 . . 95.2(2) ?
N6 Fe1 N5 . . 80.8(2) ?
N1 Fe1 N5 . . 175.2(2) ?
N2 Fe1 N5 . . 96.4(2) ?
N1A Fe1A N5A . . 168.9(2) ?
N1A Fe1A N6A . . 97.2(2) ?
N5A Fe1A N6A . . 76.70(19) ?
N1A Fe1A N2A . . 76.5(2) ?
N5A Fe1A N2A . . 94.7(2) ?
N6A Fe1A N2A . . 95.1(2) ?
N1A Fe1A N3A . . 86.9(2) ?
N5A Fe1A N3A . . 102.5(2) ?
N6A Fe1A N3A . . 93.0(2) ?
N2A Fe1A N3A . . 162.3(2) ?
N1A Fe1A N4A . . 99.5(2) ?
N5A Fe1A N4A . . 88.4(2) ?
N6A Fe1A N4A . . 160.2(2) ?
N2A Fe1A N4A . . 99.0(2) ?
N3A Fe1A N4A . . 77.4(2) ?
C8 N4 C12 . . 117.8(6) ?
C8 N4 Fe1 . . 115.2(4) ?
C12 N4 Fe1 . . 126.3(5) ?
C1 N1 Fe1 . . 110.7(4) ?
C13 N5 Fe1 . . 109.4(4) ?
C2A N2A C6A . . 116.4(6) ?
C2A N2A Fe1A . . 116.8(4) ?
C6A N2A Fe1A . . 126.7(4) ?
C2 N2 C6 . . 117.8(5) ?
C2 N2 Fe1 . . 115.1(4) ?
C6 N2 Fe1 . . 126.9(4) ?
C14A N6A C18A . . 116.6(5) ?
C14A N6A Fe1A . . 116.0(4) ?
C18A N6A Fe1A . . 127.3(4) ?
N4A C12A C11A . . 122.9(8) ?
C1A N1A Fe1A . . 112.7(4) ?
N2 C6 C5 . . 122.1(6) ?
C16A C15A C14A . . 119.1(6) ?
C4A C5A C6A . . 118.7(6) ?
C18 C17 C16 . . 119.4(6) ?
C7A N3A Fe1A . . 108.7(4) ?
C13A N5A Fe1A . . 111.1(4) ?
C5A C4A C3A . . 119.6(6) ?
N6A C18A C17A . . 124.3(6) ?
C15A C16A C17A . . 119.1(6) ?
C18 N6 C14 . . 117.2(5) ?
C18 N6 Fe1 . . 127.4(4) ?
C14 N6 Fe1 . . 115.2(4) ?
C12A N4A C8A . . 118.8(7) ?
C12A N4A Fe1A . . 126.0(5) ?
C8A N4A Fe1A . . 114.2(4) ?
N1 C1 C2 . . 108.4(5) ?
N2 C2 C3 . . 122.7(6) ?
N2 C2 C1 . . 115.4(5) ?
C3 C2 C1 . . 121.9(6) ?
N5A C13A C14A . . 110.3(5) ?
N6A C14A C15A . . 122.9(6) ?
N6A C14A C13A . . 116.6(5) ?
C15A C14A C13A . . 120.6(5) ?
N4 C8 C9 . . 122.1(7) ?
N4 C8 C7 . . 114.1(6) ?
C9 C8 C7 . . 123.8(7) ?
N5 C13 C14 . . 109.8(5) ?
C2A C3A C4A . . 118.2(6) ?
C14 C15 C16 . . 119.2(6) ?
C9 C10 C11 . . 118.5(7) ?
N2A C2A C3A . . 123.7(6) ?
N2A C2A C1A . . 115.4(5) ?
C3A C2A C1A . . 120.9(6) ?
C8A C9A C10A . . 119.6(8) ?
C15 C16 C17 . . 118.0(6) ?
C3 C4 C5 . . 118.2(6) ?
C18A C17A C16A . . 118.0(6) ?
N6 C14 C15 . . 122.7(6) ?
N6 C14 C13 . . 115.7(5) ?
C15 C14 C13 . . 121.7(6) ?
N1A C1A C2A . . 109.2(5) ?
N3A C7A C8A . . 110.2(6) ?
C11A C10A C9A . . 119.5(7) ?
O32 C31 C30 . . 114.6(7) ?
N6 C18 C17 . . 123.4(6) ?
C10A C11A C12A . . 118.2(7) ?
N3 C7 C8 . . 109.6(6) ?
N2A C6A C5A . . 123.3(6) ?
N4A C8A C9A . . 121.1(7) ?
N4A C8A C7A . . 115.2(6) ?
C9A C8A C7A . . 123.7(7) ?
C7 N3 Fe1 . . 108.2(4) ?
C10 C9 C8 . . 119.8(7) ?
C12 C11 C10 . . 118.1(7) ?
C2 C3 C4 . . 119.9(6) ?
C4 C5 C6 . . 119.2(6) ?
N4 C12 C11 . . 123.6(7) ?
O32A C31A C30A . . 117.3(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N4 . 2.018(5) ?
Fe1 N3 . 2.025(6) ?
Fe1 N6 . 2.027(5) ?
Fe1 N1 . 2.040(5) ?
Fe1 N2 . 2.042(5) ?
Fe1 N5 . 2.052(5) ?
Fe1A N1A . 2.132(5) ?
Fe1A N5A . 2.142(5) ?
Fe1A N6A . 2.147(5) ?
Fe1A N2A . 2.149(5) ?
Fe1A N3A . 2.153(6) ?
Fe1A N4A . 2.162(6) ?
N4 C8 . 1.341(9) ?
N4 C12 . 1.348(8) ?
N1 C1 . 1.464(8) ?
N5 C13 . 1.491(8) ?
N2A C2A . 1.342(8) ?
N2A C6A . 1.369(8) ?
N2 C2 . 1.344(8) ?
N2 C6 . 1.350(8) ?
N6A C14A . 1.336(7) ?
N6A C18A . 1.356(8) ?
C12A N4A . 1.336(8) ?
C12A C11A . 1.388(11) ?
N1A C1A . 1.465(8) ?
C6 C5 . 1.390(9) ?
C15A C16A . 1.382(9) ?
C15A C14A . 1.392(9) ?
C5A C4A . 1.375(10) ?
C5A C6A . 1.374(9) ?
C17 C18 . 1.372(9) ?
C17 C16 . 1.392(9) ?
N3A C7A . 1.455(9) ?
N5A C13A . 1.481(8) ?
C4A C3A . 1.387(9) ?
C18A C17A . 1.375(9) ?
C16A C17A . 1.383(9) ?
N6 C18 . 1.340(8) ?
N6 C14 . 1.358(7) ?
N4A C8A . 1.352(9) ?
C1 C2 . 1.512(8) ?
C2 C3 . 1.368(9) ?
C13A C14A . 1.510(8) ?
C8 C9 . 1.387(9) ?
C8 C7 . 1.488(9) ?
C13 C14 . 1.496(8) ?
C3A C2A . 1.385(9) ?
C15 C14 . 1.382(9) ?
C15 C16 . 1.389(9) ?
C10 C9 . 1.370(11) ?
C10 C11 . 1.410(12) ?
C30A C31A . 1.473(13) ?
C2A C1A . 1.535(8) ?
C9A C8A . 1.380(10) ?
C9A C10A . 1.384(11) ?
C4 C3 . 1.379(9) ?
C4 C5 . 1.381(9) ?
C7A C8A . 1.498(9) ?
C10A C11A . 1.371(12) ?
O32A C31A . 1.375(10) ?
C31 O32 . 1.409(9) ?
C31 C30 . 1.501(11) ?
C7 N3 . 1.476(9) ?
C11 C12 . 1.369(9) ?
