#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118082.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_7118082
loop_
_publ_author_name
'Dipankar Sahoo'
'Sankar Prasad Rath'
_publ_section_title
;
 Controlled generation of highly saddled (porphyrinato)iron(III) iodide,
 tri-iodide and one-electron oxidized complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              16790
_journal_paper_doi               10.1039/C5cc07111A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C68.25 H76.5 Cl0.5 Fe I N4'
_chemical_formula_weight         1153.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-08-21 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   19.736(5)
_cell_length_b                   24.456(5)
_cell_length_c                   31.304(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     15109(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       Ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            87734
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.064
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4812
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.387
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         13271
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0888
_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)+(0.1499P)²+49.2763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.2583
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9478
_reflns_number_total             13271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc07111a2.cif
_cod_data_source_block           23JANA_0M
_cod_original_formula_sum        'C68.25 H76.50 Cl0.50 Fe I N4'
_cod_database_code               7118082
#BEGIN Tags that were not found in dictionaries:
_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_min   0.847
_shelx_estimated_absorpt_t_max   0.902
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_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
Fe1 Fe 0.01699(4) 0.30696(3) 0.09664(3) 0.0163(2) Uani 1 1 d . . . . .
I1 I 0.10315(3) 0.30371(2) 0.15615(2) 0.0571(2) Uani 1 1 d . . . . .
N1 N -0.04456(19) 0.25126(16) 0.12088(13) 0.0109(9) Uani 1 1 d . U . . .
N2 N -0.05025(19) 0.36383(16) 0.11410(13) 0.0103(8) Uani 1 1 d . . . . .
N3 N 0.06317(19) 0.36328(16) 0.06199(13) 0.0107(9) Uani 1 1 d . . . . .
N4 N 0.05031(19) 0.25032(16) 0.05559(13) 0.0123(9) Uani 1 1 d . U . . .
C1 C -0.0260(2) 0.19680(19) 0.12415(16) 0.0113(10) Uani 1 1 d . U . . .
C2 C -0.0475(2) 0.1749(2) 0.16458(18) 0.0174(12) Uani 1 1 d . . . . .
C3 C -0.0836(3) 0.2148(2) 0.18479(17) 0.0155(11) Uani 1 1 d . . . . .
C4 C -0.0851(2) 0.26175(18) 0.15599(15) 0.0103(10) Uani 1 1 d . U . . .
C5 C -0.1244(3) 0.3085(2) 0.15813(16) 0.0149(11) Uani 1 1 d . . . . .
C6 C -0.1125(2) 0.35513(19) 0.13337(16) 0.0110(10) Uani 1 1 d . . . . .
C7 C -0.1546(2) 0.40255(19) 0.12778(16) 0.0117(10) Uani 1 1 d . . . . .
C8 C -0.1161(3) 0.44178(19) 0.10863(16) 0.0129(10) Uani 1 1 d . . . . .
C9 C -0.0495(3) 0.41866(19) 0.10220(15) 0.0108(10) Uani 1 1 d . . . . .
C10 C 0.0109(2) 0.44520(19) 0.09042(15) 0.0118(10) Uani 1 1 d . . . . .
C11 C 0.0675(2) 0.41754(19) 0.07598(15) 0.0113(10) Uani 1 1 d . . . . .
C12 C 0.1364(2) 0.4376(2) 0.06866(16) 0.0139(11) Uani 1 1 d . . . . .
C13 C 0.1701(3) 0.3970(2) 0.04701(16) 0.0154(11) Uani 1 1 d . . . . .
C14 C 0.1230(2) 0.3521(2) 0.04092(16) 0.0128(10) Uani 1 1 d . . . . .
C15 C 0.1300(3) 0.3053(2) 0.01540(16) 0.0159(11) Uani 1 1 d . . . . .
C16 C 0.0883(2) 0.2597(2) 0.01947(16) 0.0132(11) Uani 1 1 d . U . . .
C17 C 0.0830(3) 0.2129(2) -0.00898(19) 0.0222(13) Uani 1 1 d . . . . .
C18 C 0.0493(3) 0.1731(2) 0.01327(19) 0.0216(12) Uani 1 1 d . . . . .
C19 C 0.0302(2) 0.1960(2) 0.05400(18) 0.0174(11) Uani 1 1 d . . . . .
C20 C 0.0021(2) 0.1693(2) 0.08939(17) 0.0146(11) Uani 1 1 d . U . . .
C21 C -0.0254(3) 0.1221(3) 0.1854(2) 0.0363(16) Uani 1 1 d . . . . .
H21A H -0.0300 0.0917 0.1647 0.044 Uiso 1 1 calc R U . . .
H21B H -0.0551 0.1141 0.2101 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0488(4) 0.1257(3) 0.2006(2) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.0607 0.0923 0.2162 0.077 Uiso 1 1 calc R U . . .
H22B H 0.0541 0.1573 0.2195 0.077 Uiso 1 1 calc R U . . .
H22C H 0.0787 0.1297 0.1758 0.077 Uiso 1 1 calc R U . . .
C23 C -0.1076(3) 0.2131(2) 0.22998(18) 0.0261(13) Uani 1 1 d . . . . .
H23A H -0.1102 0.1747 0.2399 0.031 Uiso 1 1 calc R U . . .
H23B H -0.1535 0.2293 0.2320 0.031 Uiso 1 1 calc R U . . .
C24 C -0.0574(4) 0.2458(3) 0.2587(2) 0.050(2) Uani 1 1 d . . . . .
H24A H -0.0733 0.2450 0.2883 0.075 Uiso 1 1 calc R U . . .
H24B H -0.0550 0.2837 0.2488 0.075 Uiso 1 1 calc R U . . .
H24C H -0.0123 0.2291 0.2570 0.075 Uiso 1 1 calc R U . . .
C25 C -0.2299(3) 0.4056(2) 0.13512(19) 0.0194(12) Uani 1 1 d . . . . .
H25A H -0.2448 0.4441 0.1328 0.023 Uiso 1 1 calc R U . . .
H25B H -0.2402 0.3929 0.1644 0.023 Uiso 1 1 calc R U . . .
C26 C -0.2693(3) 0.3710(2) 0.1032(2) 0.0289(14) Uani 1 1 d . . . . .
H26A H -0.3178 0.3731 0.1096 0.043 Uiso 1 1 calc R U . . .
H26B H -0.2543 0.3328 0.1051 0.043 Uiso 1 1 calc R U . . .
H26C H -0.2611 0.3846 0.0742 0.043 Uiso 1 1 calc R U . . .
C27 C -0.1421(3) 0.4962(2) 0.09201(18) 0.0200(12) Uani 1 1 d . . . . .
H27A H -0.1078 0.5249 0.0975 0.024 Uiso 1 1 calc R U . . .
H27B H -0.1839 0.5063 0.1076 0.024 Uiso 1 1 calc R U . . .
C28 C -0.1573(4) 0.4938(3) 0.0443(2) 0.0365(16) Uani 1 1 d . . . . .
H28A H -0.1736 0.5295 0.0346 0.055 Uiso 1 1 calc R U . . .
H28B H -0.1921 0.4661 0.0389 0.055 Uiso 1 1 calc R U . . .
H28C H -0.1159 0.4842 0.0287 0.055 Uiso 1 1 calc R U . . .
C29 C 0.1679(3) 0.4882(2) 0.08650(17) 0.0192(12) Uani 1 1 d . . . . .
H29A H 0.1368 0.5195 0.0820 0.023 Uiso 1 1 calc R U . . .
H29B H 0.2104 0.4961 0.0709 0.023 Uiso 1 1 calc R U . . .
C30 C 0.1833(3) 0.4827(3) 0.1340(2) 0.0351(16) Uani 1 1 d . . . . .
H30A H 0.1968 0.5184 0.1455 0.053 Uiso 1 1 calc R U . . .
H30B H 0.2202 0.4564 0.1381 0.053 Uiso 1 1 calc R U . . .
H30C H 0.1427 0.4698 0.1490 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2451(3) 0.3960(2) 0.03885(18) 0.0212(12) Uani 1 1 d . . . . .
H31A H 0.2634 0.4336 0.0405 0.025 Uiso 1 1 calc R U . . .
H31B H 0.2540 0.3816 0.0098 0.025 Uiso 1 1 calc R U . . .
C32 C 0.2806(3) 0.3596(3) 0.0721(2) 0.0319(15) Uani 1 1 d . . . . .
H32A H 0.3296 0.3602 0.0672 0.048 Uiso 1 1 calc R U . . .
H32B H 0.2639 0.3220 0.0696 0.048 Uiso 1 1 calc R U . . .
H32C H 0.2709 0.3734 0.1009 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1037(3) 0.2099(3) -0.0552(2) 0.0321(15) Uani 1 1 d . . . . .
H33A H 0.1013 0.1714 -0.0650 0.039 Uiso 1 1 calc R U . . .
H33B H 0.1512 0.2223 -0.0581 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0585(4) 0.2450(4) -0.0832(2) 0.050(2) Uani 1 1 d . . . . .
H34A H 0.0690 0.2379 -0.1133 0.075 Uiso 1 1 calc R U . . .
H34B H 0.0664 0.2837 -0.0768 0.075 Uiso 1 1 calc R U . . .
H34C H 0.0109 0.2359 -0.0777 0.075 Uiso 1 1 calc R U . . .
C35 C 0.0260(3) 0.1191(3) -0.0056(2) 0.0335(16) Uani 1 1 d . . . . .
H35A H 0.0292 0.0901 0.0163 0.040 Uiso 1 1 calc R U . . .
H35B H 0.0560 0.1090 -0.0297 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0484(3) 0.1233(3) -0.0218(2) 0.047(2) Uani 1 1 d . . . . .
H36A H -0.0632 0.0876 -0.0325 0.070 Uiso 1 1 calc R U . . .
H36B H -0.0510 0.1503 -0.0449 0.070 Uiso 1 1 calc R U . . .
H36C H -0.0779 0.1347 0.0018 0.070 Uiso 1 1 calc R U . . .
C37 C -0.1828(3) 0.3095(2) 0.18906(17) 0.0186(12) Uani 1 1 d . . . . .
C38 C -0.2378(3) 0.2742(2) 0.18227(19) 0.0240(13) Uani 1 1 d . . . . .
H38A H -0.2383 0.2511 0.1579 0.029 Uiso 1 1 calc R U . . .
C39 C -0.2916(3) 0.2726(3) 0.2108(2) 0.0409(17) Uani 1 1 d . . . . .
C40 C -0.2879(4) 0.3054(4) 0.2465(2) 0.057(2) Uani 1 1 d . . . . .
H40A H -0.3243 0.3045 0.2664 0.068 Uiso 1 1 calc R U . . .
C41 C -0.2341(4) 0.3395(4) 0.2547(2) 0.054(2) Uani 1 1 d . . . . .
C42 C -0.1816(3) 0.3417(3) 0.22479(19) 0.0314(15) Uani 1 1 d . . . . .
H42A H -0.1446 0.3659 0.2293 0.038 Uiso 1 1 calc R U . . .
C43 C 0.0138(3) 0.5059(2) 0.09514(17) 0.0151(11) Uani 1 1 d . . . . .
C44 C 0.0092(3) 0.5293(2) 0.13554(17) 0.0196(12) Uani 1 1 d . . . . .
H44A H 0.0028 0.5066 0.1598 0.024 Uiso 1 1 calc R U . . .
C45 C 0.0140(3) 0.5856(2) 0.14086(19) 0.0288(14) Uani 1 1 d . . . . .
C46 C 0.0240(3) 0.6179(2) 0.1048(2) 0.0299(15) Uani 1 1 d . . . . .
H46A H 0.0284 0.6563 0.1082 0.036 Uiso 1 1 calc R U . . .
C47 C 0.0276(3) 0.5960(2) 0.06433(17) 0.0186(12) Uani 1 1 d . . . . .
C48 C 0.0225(2) 0.5395(2) 0.06004(16) 0.0145(11) Uani 1 1 d . . . . .
H48A H 0.0249 0.5237 0.0324 0.017 Uiso 1 1 calc R U . . .
C49 C 0.1875(3) 0.3035(2) -0.01663(17) 0.0171(11) Uani 1 1 d . . . . .
C50 C 0.1872(3) 0.3376(2) -0.05202(17) 0.0179(11) Uani 1 1 d . . . . .
H50A H 0.1504 0.3620 -0.0565 0.021 Uiso 1 1 calc R U . . .
C51 C 0.2411(3) 0.3363(2) -0.08130(17) 0.0186(12) Uani 1 1 d . . . . .
C52 C 0.2948(3) 0.3007(2) -0.07333(17) 0.0163(11) Uani 1 1 d . . . . .
H52A H 0.3316 0.2994 -0.0929 0.020 Uiso 1 1 calc R U . . .
C53 C 0.2959(3) 0.2671(2) -0.03762(17) 0.0174(11) Uani 1 1 d . . . . .
C54 C 0.2410(3) 0.2684(2) -0.00981(17) 0.0163(11) Uani 1 1 d . . . . .
H54A H 0.2403 0.2448 0.0142 0.020 Uiso 1 1 calc R U . . .
C55 C 0.0006(3) 0.1075(2) 0.0899(2) 0.0251(13) Uani 1 1 d . U . . .
C56 C 0.0583(3) 0.0779(2) 0.0964(2) 0.0268(14) Uani 1 1 d . . . . .
H56A H 0.1004 0.0965 0.0993 0.032 Uiso 1 1 calc R U . . .
C57 C 0.0568(3) 0.0209(2) 0.0990(2) 0.0368(16) Uani 1 1 d . U . . .
C58 C -0.0052(4) -0.0050(3) 0.0940(3) 0.049(2) Uani 1 1 d . . . . .
H58A H -0.0072 -0.0437 0.0958 0.059 Uiso 1 1 calc R U . . .
C59 C -0.0642(3) 0.0238(3) 0.0865(3) 0.047(2) Uani 1 1 d . . . . .
C60 C -0.0616(3) 0.0810(2) 0.0850(2) 0.0328(16) Uani 1 1 d . . . . .
H60A H -0.1018 0.1015 0.0806 0.039 Uiso 1 1 calc R U . . .
C61 C -0.3512(4) 0.2339(4) 0.2029(3) 0.063(3) Uani 1 1 d . . . . .
H61A H -0.3573 0.2100 0.2277 0.094 Uiso 1 1 calc R U . . .
H61B H -0.3419 0.2115 0.1775 0.094 Uiso 1 1 calc R U . . .
H61C H -0.3925 0.2553 0.1982 0.094 Uiso 1 1 calc R U . . .
C62 C -0.2315(6) 0.3747(5) 0.2940(3) 0.104(4) Uani 1 1 d . . . . .
H62A H -0.2579 0.3574 0.3169 0.156 Uiso 1 1 calc R U . . .
H62B H -0.2506 0.4108 0.2876 0.156 Uiso 1 1 calc R U . . .
H62C H -0.1844 0.3788 0.3033 0.156 Uiso 1 1 calc R U . . .
C63 C 0.0100(5) 0.6105(3) 0.1851(2) 0.060(3) Uani 1 1 d . . . . .
H63A H 0.0262 0.6484 0.1840 0.090 Uiso 1 1 calc R U . . .
H63B H 0.0383 0.5893 0.2047 0.090 Uiso 1 1 calc R U . . .
H63C H -0.0371 0.6099 0.1950 0.090 Uiso 1 1 calc R U . . .
C64 C 0.0396(3) 0.6320(2) 0.0257(2) 0.0318(15) Uani 1 1 d . U . . .
H64A H 0.0468 0.6698 0.0350 0.048 Uiso 1 1 calc R U . . .
H64B H 0.0000 0.6303 0.0068 0.048 Uiso 1 1 calc R U . . .
H64C H 0.0797 0.6190 0.0102 0.048 Uiso 1 1 calc R U . . .
C65 C 0.2415(3) 0.3726(2) -0.11998(19) 0.0302(14) Uani 1 1 d . . . . .
H65A H 0.1955 0.3755 -0.1315 0.045 Uiso 1 1 calc R U . . .
H65B H 0.2716 0.3570 -0.1417 0.045 Uiso 1 1 calc R U . . .
H65C H 0.2578 0.4091 -0.1120 0.045 Uiso 1 1 calc R U . . .
C66 C 0.3545(3) 0.2289(2) -0.0291(2) 0.0277(14) Uani 1 1 d . . . . .
H66A H 0.3644 0.2078 -0.0549 0.042 Uiso 1 1 calc R U . . .
H66B H 0.3425 0.2040 -0.0058 0.042 Uiso 1 1 calc R U . . .
H66C H 0.3945 0.2503 -0.0210 0.042 Uiso 1 1 calc R U . . .
C67 C 0.1209(4) -0.0105(3) 0.1077(3) 0.053(2) Uani 1 1 d . . . . .
H67A H 0.1445 0.0060 0.1321 0.080 Uiso 1 1 calc R U . . .
H67B H 0.1502 -0.0092 0.0825 0.080 Uiso 1 1 calc R U . . .
H67C H 0.1097 -0.0486 0.1143 0.080 Uiso 1 1 calc R U . . .
C68 C -0.1321(4) -0.0045(3) 0.0797(4) 0.086(4) Uani 1 1 d . . . . .
H68A H -0.1285 -0.0429 0.0882 0.128 Uiso 1 1 calc R U . . .
H68B H -0.1447 -0.0022 0.0495 0.128 Uiso 1 1 calc R U . . .
H68C H -0.1668 0.0136 0.0971 0.128 Uiso 1 1 calc R U . . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
N3 Fe1 N1 167.06(17) . .
N3 Fe1 N2 88.36(17) . .
N1 Fe1 N2 88.08(16) . .
N3 Fe1 N4 88.76(17) . .
N1 Fe1 N4 88.36(16) . .
N2 Fe1 N4 151.14(17) . .
N3 Fe1 I1 96.69(12) . .
N1 Fe1 I1 96.26(12) . .
N2 Fe1 I1 105.51(12) . .
N4 Fe1 I1 103.35(12) . .
C4 N1 C1 105.8(4) . .
C4 N1 Fe1 122.2(3) . .
C1 N1 Fe1 121.9(3) . .
C6 N2 C9 105.9(4) . .
C6 N2 Fe1 127.0(3) . .
C9 N2 Fe1 126.2(3) . .
C14 N3 C11 106.6(4) . .
C14 N3 Fe1 121.3(3) . .
C11 N3 Fe1 121.1(3) . .
C16 N4 C19 106.6(4) . .
C16 N4 Fe1 126.3(3) . .
C19 N4 Fe1 126.3(3) . .
N1 C1 C20 120.7(5) . .
N1 C1 C2 110.2(4) . .
C20 C1 C2 128.6(5) . .
C3 C2 C1 107.2(4) . .
C3 C2 C21 124.2(5) . .
C1 C2 C21 127.8(5) . .
C2 C3 C4 106.7(5) . .
C2 C3 C23 125.8(5) . .
C4 C3 C23 126.9(5) . .
C5 C4 N1 121.1(4) . .
C5 C4 C3 129.1(5) . .
N1 C4 C3 109.5(4) . .
C4 C5 C6 123.6(5) . .
C4 C5 C37 118.3(4) . .
C6 C5 C37 118.1(4) . .
N2 C6 C5 121.0(4) . .
N2 C6 C7 109.6(4) . .
C5 C6 C7 129.0(4) . .
C8 C7 C6 107.5(4) . .
C8 C7 C25 125.6(4) . .
C6 C7 C25 126.2(4) . .
C7 C8 C9 107.0(4) . .
C7 C8 C27 125.5(5) . .
C9 C8 C27 127.0(4) . .
N2 C9 C10 121.5(4) . .
N2 C9 C8 109.3(4) . .
C10 C9 C8 128.9(4) . .
C11 C10 C9 123.0(4) . .
C11 C10 C43 119.3(4) . .
C9 C10 C43 117.7(4) . .
C10 C11 N3 121.2(4) . .
C10 C11 C12 129.6(4) . .
N3 C11 C12 109.0(4) . .
C13 C12 C11 106.4(4) . .
C13 C12 C29 125.7(5) . .
C11 C12 C29 127.3(5) . .
C12 C13 C14 107.6(4) . .
C12 C13 C31 124.9(5) . .
C14 C13 C31 126.6(5) . .
N3 C14 C15 121.2(4) . .
N3 C14 C13 109.6(4) . .
C15 C14 C13 129.0(5) . .
C16 C15 C14 122.9(5) . .
C16 C15 C49 118.6(4) . .
C14 C15 C49 118.4(4) . .
N4 C16 C15 122.1(4) . .
N4 C16 C17 109.4(4) . .
C15 C16 C17 128.1(5) . .
C18 C17 C16 106.5(5) . .
C18 C17 C33 125.8(5) . .
C16 C17 C33 127.5(5) . .
C17 C18 C19 107.4(5) . .
C17 C18 C35 124.6(5) . .
C19 C18 C35 127.1(5) . .
N4 C19 C20 122.1(5) . .
N4 C19 C18 109.2(5) . .
C20 C19 C18 128.4(5) . .
C1 C20 C19 123.4(5) . .
C1 C20 C55 117.8(5) . .
C19 C20 C55 118.8(5) . .
C2 C21 C22 111.0(5) . .
C2 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
C2 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C23 C24 109.3(5) . .
C3 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
C3 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C25 C26 112.1(4) . .
C7 C25 H25A 109.2 . .
C26 C25 H25A 109.2 . .
C7 C25 H25B 109.2 . .
C26 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C8 C27 C28 111.6(4) . .
C8 C27 H27A 109.3 . .
C28 C27 H27A 109.3 . .
C8 C27 H27B 109.3 . .
C28 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C12 C29 C30 112.0(4) . .
C12 C29 H29A 109.2 . .
C30 C29 H29A 109.2 . .
C12 C29 H29B 109.2 . .
C30 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C13 C31 C32 110.0(4) . .
C13 C31 H31A 109.7 . .
C32 C31 H31A 109.7 . .
C13 C31 H31B 109.7 . .
C32 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C17 C33 C34 111.6(5) . .
C17 C33 H33A 109.3 . .
C34 C33 H33A 109.3 . .
C17 C33 H33B 109.3 . .
C34 C33 H33B 109.3 . .
H33A C33 H33B 108.0 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C18 C35 C36 110.8(5) . .
C18 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
C18 C35 H35B 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C37 C38 119.5(5) . .
C42 C37 C5 121.4(5) . .
C38 C37 C5 119.0(5) . .
C39 C38 C37 120.7(6) . .
C39 C38 H38A 119.6 . .
C37 C38 H38A 119.6 . .
C40 C39 C38 117.8(7) . .
C40 C39 C61 122.2(6) . .
C38 C39 C61 120.0(7) . .
C41 C40 C39 123.0(6) . .
C41 C40 H40A 118.5 . .
C39 C40 H40A 118.5 . .
C40 C41 C42 118.2(6) . .
C40 C41 C62 121.7(7) . .
C42 C41 C62 120.2(8) . .
C37 C42 C41 120.8(6) . .
C37 C42 H42A 119.6 . .
C41 C42 H42A 119.6 . .
C48 C43 C44 119.0(5) . .
C48 C43 C10 121.2(5) . .
C44 C43 C10 119.8(5) . .
C45 C44 C43 120.9(5) . .
C45 C44 H44A 119.6 . .
C43 C44 H44A 119.6 . .
C44 C45 C46 118.3(5) . .
C44 C45 C63 120.3(6) . .
C46 C45 C63 121.4(5) . .
C47 C46 C45 122.3(5) . .
C47 C46 H46A 118.9 . .
C45 C46 H46A 118.9 . .
C46 C47 C48 118.1(5) . .
C46 C47 C64 121.2(5) . .
C48 C47 C64 120.7(5) . .
C43 C48 C47 121.5(5) . .
C43 C48 H48A 119.2 . .
C47 C48 H48A 119.2 . .
C54 C49 C50 120.2(5) . .
C54 C49 C15 119.4(5) . .
C50 C49 C15 120.4(5) . .
C49 C50 C51 120.2(5) . .
C49 C50 H50A 119.9 . .
C51 C50 H50A 119.9 . .
C52 C51 C50 118.3(5) . .
C52 C51 C65 120.6(5) . .
C50 C51 C65 121.1(5) . .
C53 C52 C51 121.7(5) . .
C53 C52 H52A 119.1 . .
C51 C52 H52A 119.1 . .
C52 C53 C54 118.6(5) . .
C52 C53 C66 121.4(5) . .
C54 C53 C66 120.0(5) . .
C49 C54 C53 121.0(5) . .
C49 C54 H54A 119.5 . .
C53 C54 H54A 119.5 . .
C56 C55 C60 120.3(5) . .
C56 C55 C20 120.9(5) . .
C60 C55 C20 118.7(5) . .
C55 C56 C57 121.2(6) . .
C55 C56 H56A 119.4 . .
C57 C56 H56A 119.4 . .
C58 C57 C56 117.9(6) . .
C58 C57 C67 122.1(6) . .
C56 C57 C67 120.0(6) . .
C59 C58 C57 122.1(6) . .
C59 C58 H58A 118.9 . .
C57 C58 H58A 118.9 . .
C58 C59 C60 118.9(6) . .
C58 C59 C68 122.4(6) . .
C60 C59 C68 118.7(7) . .
C55 C60 C59 119.5(6) . .
C55 C60 H60A 120.2 . .
C59 C60 H60A 120.2 . .
C39 C61 H61A 109.5 . .
C39 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C39 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C41 C62 H62A 109.5 . .
C41 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C41 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C45 C63 H63A 109.5 . .
C45 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C45 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C47 C64 H64A 109.5 . .
C47 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C47 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C51 C65 H65A 109.5 . .
C51 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C51 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C53 C66 H66A 109.5 . .
C53 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C53 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C57 C67 H67A 109.5 . .
C57 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C57 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C59 C68 H68A 109.5 . .
C59 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C59 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.976(4) .
Fe1 N1 1.977(4) .
Fe1 N2 1.999(4) .
Fe1 N4 2.001(4) .
Fe1 I1 2.5236(10) .
N1 C4 1.383(6) .
N1 C1 1.385(6) .
N2 C6 1.386(6) .
N2 C9 1.392(6) .
N3 C14 1.380(6) .
N3 C11 1.400(6) .
N4 C16 1.376(6) .
N4 C19 1.387(6) .
C1 C20 1.393(7) .
C1 C2 1.439(8) .
C2 C3 1.365(8) .
C2 C21 1.511(8) .
C3 C4 1.461(7) .
C3 C23 1.492(8) .
C4 C5 1.383(7) .
C5 C6 1.399(7) .
C5 C37 1.506(7) .
C6 C7 1.437(7) .
C7 C8 1.362(7) .
C7 C25 1.507(7) .
C8 C9 1.445(7) .
C8 C27 1.518(7) .
C9 C10 1.407(7) .
C10 C11 1.381(7) .
C10 C43 1.492(6) .
C11 C12 1.464(7) .
C12 C13 1.375(7) .
C12 C29 1.493(7) .
C13 C14 1.450(7) .
C13 C31 1.503(7) .
C14 C15 1.402(7) .
C15 C16 1.393(7) .
C15 C49 1.515(7) .
C16 C17 1.453(7) .
C17 C18 1.371(8) .
C17 C33 1.505(8) .
C18 C19 1.443(8) .
C18 C35 1.517(7) .
C19 C20 1.400(8) .
C20 C55 1.513(7) .
C21 C22 1.542(10) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.558(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.524(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.526(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.524(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.539(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.517(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.556(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C42 1.369(8) .
C37 C38 1.403(8) .
C38 C39 1.388(8) .
C38 H38A 0.9500 .
C39 C40 1.377(11) .
C39 C61 1.531(10) .
C40 C41 1.375(12) .
C40 H40A 0.9500 .
C41 C42 1.396(9) .
C41 C62 1.504(11) .
C42 H42A 0.9500 .
C43 C48 1.384(7) .
C43 C44 1.392(7) .
C44 C45 1.390(7) .
C44 H44A 0.9500 .
C45 C46 1.391(8) .
C45 C63 1.513(9) .
C46 C47 1.376(8) .
C46 H46A 0.9500 .
C47 C48 1.392(7) .
C47 C64 1.514(7) .
C48 H48A 0.9500 .
C49 C54 1.376(7) .
C49 C50 1.388(7) .
C50 C51 1.405(7) .
C50 H50A 0.9500 .
C51 C52 1.394(7) .
C51 C65 1.502(8) .
C52 C53 1.387(7) .
C52 H52A 0.9500 .
C53 C54 1.391(7) .
C53 C66 1.509(7) .
C54 H54A 0.9500 .
C55 C56 1.365(8) .
C55 C60 1.395(8) .
C56 C57 1.398(8) .
C56 H56A 0.9500 .
C57 C58 1.385(10) .
C57 C67 1.504(9) .
C58 C59 1.379(10) .
C58 H58A 0.9500 .
C59 C60 1.400(9) .
C59 C68 1.524(10) .
C60 H60A 0.9500 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
