#------------------------------------------------------------------------------
#$Date: 2023-09-04 10:15:49 +0300 (Mon, 04 Sep 2023) $
#$Revision: 285976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/74/8107489.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_8107489
loop_
_publ_author_name
'Cui, Chuanguo'
'Zhang, Jinxiao'
'Xiao, Zhiyin'
_publ_section_title
;
 Crystal structure of tris(2,2′-bipyridine-κ2 N,N′)iron(II)
 triiodide -- dichloromethane (2/1), C61H50Cl2Fe2I12N12
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              541
_journal_page_last               543
_journal_paper_doi               10.1515/ncrs-2023-0075
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         '2(C30 H24 Fe N6), C H2 Cl2, 4(I3)'
_chemical_formula_sum            'C61 H50 Cl2 Fe2 I12 N12'
_chemical_formula_weight         2656.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0247(4)
_cell_length_b                   17.0204(5)
_cell_length_c                   34.1475(9)
_cell_measurement_reflns_used    13138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9390
_cell_measurement_theta_min      3.3910
_cell_volume                     7570.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -10.00  22.10   0.30    3.64    --  -15.74 -99.00 -30.00  107
  2  ω    -19.00   7.10   0.30    3.64    --  -15.74 -99.00 150.00   87
  3  ω    -22.00  20.00   0.30    3.64    --  -15.74 -99.00-120.00  140
  4  ω     -1.00  84.20   0.30    3.64    --   16.05  38.00 150.00  284
  5  ω     41.00  87.20   0.30    3.64    --   16.05 178.00 -60.00  154
  6  ω    -44.00  22.00   0.30    3.64    --   16.05 -57.00 -30.00  220
  7  ω     36.00  64.20   0.30    3.64    --   16.05-178.00   0.00   94
  8  ω    -14.00  38.20   0.30    3.64    --   16.05 -19.00 -30.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0543007000
_diffrn_orient_matrix_UB_12      0.0025435000
_diffrn_orient_matrix_UB_13      -0.0009464000
_diffrn_orient_matrix_UB_21      0.0032015000
_diffrn_orient_matrix_UB_22      0.0415628000
_diffrn_orient_matrix_UB_23      0.0010548000
_diffrn_orient_matrix_UB_31      0.0026564000
_diffrn_orient_matrix_UB_32      0.0019726000
_diffrn_orient_matrix_UB_33      -0.0207157000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            56694
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.853
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_description       block
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+81.1965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1605
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6480
_reflns_number_total             7815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0075_suppl_001.cif
_cod_data_source_block           230219
_cod_database_code               8107489
_chemical_oxdiff_formula         'Fe I C H O N'
_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   0.498
_shelx_estimated_absorpt_t_min   0.112
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H31a(0.5) H31b(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C31(H31a,H31b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.814
_oxdiff_exptl_absorpt_empirical_full_min 0.692
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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
C1 C 0.3331(7) 0.5111(6) 0.3596(3) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.311819 0.528952 0.335156 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4356(8) 0.5134(6) 0.3686(4) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.482634 0.533029 0.350643 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4680(9) 0.4870(7) 0.4037(4) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.537244 0.488624 0.410223 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3980(8) 0.4579(6) 0.4294(3) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.419702 0.439063 0.453619 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2956(7) 0.4562(5) 0.4200(3) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.2127(8) 0.4306(5) 0.4449(3) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.2272(11) 0.3969(7) 0.4821(3) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.293131 0.389876 0.491942 0.086 Uiso 1 1 calc R U . . .
C8 C 0.1462(12) 0.3752(8) 0.5031(3) 0.081(4) Uani 1 1 d . . . . .
H8 H 0.156477 0.350440 0.527072 0.098 Uiso 1 1 calc R U . . .
C9 C 0.0489(10) 0.3880(7) 0.4906(3) 0.068(3) Uani 1 1 d . . . . .
H9 H -0.007682 0.374256 0.505729 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0375(8) 0.4230(6) 0.4536(3) 0.052(2) Uani 1 1 d . . . . .
H10 H -0.028358 0.432876 0.444290 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1099(8) 0.3105(6) 0.3720(3) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.108070 0.309636 0.399242 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1074(9) 0.2399(6) 0.3518(4) 0.070(3) Uani 1 1 d . . . . .
H12 H 0.104567 0.192488 0.365250 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1092(10) 0.2411(6) 0.3127(4) 0.070(3) Uani 1 1 d . . . . .
H13 H 0.106777 0.194000 0.298897 0.084 Uiso 1 1 calc R U . . .
C14 C 0.1145(8) 0.3109(7) 0.2924(3) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.116415 0.311893 0.265195 0.071 Uiso 1 1 calc R U . . .
C15 C 0.1169(7) 0.3801(5) 0.3142(3) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.1236(6) 0.4584(6) 0.2968(3) 0.041(2) Uani 1 1 d . . . . .
C17 C 0.1326(9) 0.4731(7) 0.2571(3) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.135524 0.431461 0.239561 0.073 Uiso 1 1 calc R U . . .
C18 C 0.1373(10) 0.5490(7) 0.2436(3) 0.068(3) Uani 1 1 d . . . . .
H18 H 0.143214 0.558910 0.216868 0.082 Uiso 1 1 calc R U . . .
C19 C 0.1330(10) 0.6110(7) 0.2702(3) 0.066(3) Uani 1 1 d . . . . .
H19 H 0.136088 0.663062 0.262059 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1241(8) 0.5912(5) 0.3091(3) 0.045(2) Uani 1 1 d . . . . .
H20 H 0.120228 0.632005 0.327124 0.054 Uiso 1 1 calc R U . . .
C21 C -0.1048(7) 0.4392(6) 0.3625(3) 0.049(2) Uani 1 1 d . . . . .
H21 H -0.081288 0.388414 0.358053 0.059 Uiso 1 1 calc R U . . .
C22 C -0.2084(8) 0.4557(8) 0.3564(3) 0.064(3) Uani 1 1 d . . . . .
H22 H -0.252542 0.417051 0.347045 0.077 Uiso 1 1 calc R U . . .
C23 C -0.2439(8) 0.5293(8) 0.3644(3) 0.063(3) Uani 1 1 d . . . . .
H23 H -0.313024 0.541409 0.361078 0.076 Uiso 1 1 calc R U . . .
C24 C -0.1752(8) 0.5860(7) 0.3776(3) 0.059(3) Uani 1 1 d . . . . .
H24 H -0.198229 0.636597 0.382834 0.071 Uiso 1 1 calc R U . . .
C25 C -0.0747(7) 0.5679(5) 0.3829(2) 0.042(2) Uani 1 1 d . . . . .
C26 C 0.0031(7) 0.6218(5) 0.3976(2) 0.0375(18) Uani 1 1 d . . . . .
C27 C -0.0191(9) 0.6968(6) 0.4114(3) 0.053(2) Uani 1 1 d . . . . .
H27 H -0.085126 0.717115 0.409243 0.064 Uiso 1 1 calc R U . . .
C28 C 0.0578(11) 0.7405(6) 0.4281(3) 0.069(3) Uani 1 1 d . . . . .
H28 H 0.044940 0.790726 0.437663 0.083 Uiso 1 1 calc R U . . .
C29 C 0.1518(10) 0.7091(6) 0.4304(3) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.204705 0.737545 0.442006 0.074 Uiso 1 1 calc R U . . .
C30 C 0.1710(8) 0.6351(6) 0.4159(3) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.237305 0.614976 0.417354 0.063 Uiso 1 1 calc R U . . .
C31 C 0.500000 0.4784(13) 0.250000 0.089(6) Uani 1 2 d S T P . .
H31A H 0.478277 0.444905 0.271435 0.106 Uiso 0.5 1 calc R U P . .
H31B H 0.521724 0.444904 0.228566 0.106 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.4034(5) 0.5325(5) 0.2358(3) 0.203(4) Uani 1 1 d . . . . .
Fe1 Fe 0.11257(9) 0.48480(7) 0.37793(3) 0.0328(3) Uani 1 1 d . . . . .
I1 I 0.81878(6) 0.23650(5) 0.31024(2) 0.0692(2) Uani 1 1 d . . . . .
I2 I 0.60101(6) 0.27721(4) 0.31379(2) 0.05317(19) Uani 1 1 d . . . . .
I3 I 0.38621(6) 0.31501(5) 0.31996(3) 0.0726(2) Uani 1 1 d . . . . .
I4 I 0.60213(9) 0.70436(8) 0.42937(4) 0.1127(4) Uani 1 1 d . . . . .
I5 I 0.44135(7) 0.65181(5) 0.48069(2) 0.0738(3) Uani 1 1 d . . . . .
I6 I 0.28363(11) 0.59529(11) 0.53402(5) 0.1374(5) Uani 1 1 d . . . . .
N1 N 0.2632(5) 0.4843(4) 0.3845(2) 0.0385(15) Uani 1 1 d . . . . .
N2 N 0.1173(6) 0.4426(4) 0.4313(2) 0.0404(16) Uani 1 1 d . . . . .
N3 N 0.1149(5) 0.3791(4) 0.3537(2) 0.0398(16) Uani 1 1 d . . . . .
N4 N 0.1206(5) 0.5176(4) 0.3228(2) 0.0387(16) Uani 1 1 d . . . . .
N5 N -0.0379(5) 0.4938(4) 0.37451(19) 0.0361(15) Uani 1 1 d . . . . .
N6 N 0.0980(5) 0.5919(4) 0.39992(19) 0.0353(15) Uani 1 1 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'
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
C2 C1 H1 118.9 . .
N1 C1 H1 118.9 . .
N1 C1 C2 122.2(10) . .
C1 C2 H2 120.1 . .
C3 C2 C1 119.7(11) . .
C3 C2 H2 120.1 . .
C2 C3 H3 120.4 . .
C2 C3 C4 119.1(11) . .
C4 C3 H3 120.4 . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.5(10) . .
C5 C4 H4 119.8 . .
C4 C5 C6 126.6(9) . .
N1 C5 C4 120.0(9) . .
N1 C5 C6 113.3(8) . .
C7 C6 C5 123.7(10) . .
N2 C6 C5 116.4(8) . .
N2 C6 C7 119.9(10) . .
C6 C7 H7 120.2 . .
C8 C7 C6 119.6(12) . .
C8 C7 H7 120.2 . .
C7 C8 H8 119.1 . .
C7 C8 C9 121.8(11) . .
C9 C8 H8 119.1 . .
C8 C9 H9 121.6 . .
C8 C9 C10 116.8(11) . .
C10 C9 H9 121.6 . .
C9 C10 H10 118.7 . .
N2 C10 C9 122.6(10) . .
N2 C10 H10 118.7 . .
C12 C11 H11 119.0 . .
N3 C11 H11 119.0 . .
N3 C11 C12 122.0(11) . .
C11 C12 H12 120.5 . .
C13 C12 C11 119.0(11) . .
C13 C12 H12 120.5 . .
C12 C13 H13 119.5 . .
C12 C13 C14 121.0(9) . .
C14 C13 H13 119.5 . .
C13 C14 H14 121.2 . .
C13 C14 C15 117.5(10) . .
C15 C14 H14 121.2 . .
C14 C15 C16 123.7(9) . .
N3 C15 C14 121.5(9) . .
N3 C15 C16 114.7(7) . .
C17 C16 C15 124.6(9) . .
N4 C16 C15 114.4(8) . .
N4 C16 C17 121.0(9) . .
C16 C17 H17 119.8 . .
C18 C17 C16 120.3(10) . .
C18 C17 H17 119.8 . .
C17 C18 H18 120.4 . .
C17 C18 C19 119.3(9) . .
C19 C18 H18 120.4 . .
C18 C19 H19 121.7 . .
C20 C19 C18 116.7(10) . .
C20 C19 H19 121.7 . .
C19 C20 H20 117.6 . .
N4 C20 C19 124.8(9) . .
N4 C20 H20 117.6 . .
C22 C21 H21 118.8 . .
N5 C21 H21 118.8 . .
N5 C21 C22 122.5(10) . .
C21 C22 H22 120.5 . .
C23 C22 C21 118.9(11) . .
C23 C22 H22 120.5 . .
C22 C23 H23 120.6 . .
C22 C23 C24 118.9(10) . .
C24 C23 H23 120.6 . .
C23 C24 H24 119.8 . .
C25 C24 C23 120.4(10) . .
C25 C24 H24 119.8 . .
C24 C25 C26 125.0(9) . .
C24 C25 N5 121.0(9) . .
N5 C25 C26 114.0(8) . .
C27 C26 C25 123.4(9) . .
N6 C26 C25 115.0(7) . .
N6 C26 C27 121.4(9) . .
C26 C27 H27 120.5 . .
C28 C27 C26 119.1(10) . .
C28 C27 H27 120.5 . .
C27 C28 H28 120.8 . .
C29 C28 C27 118.4(9) . .
C29 C28 H28 120.8 . .
C28 C29 H29 119.7 . .
C28 C29 C30 120.7(11) . .
C30 C29 H29 119.7 . .
C29 C30 H30 119.1 . .
N6 C30 C29 121.8(10) . .
N6 C30 H30 119.1 . .
H31A C31 H31B 108.0 . .
Cl1 C31 H31A 109.4 3_655 .
Cl1 C31 H31A 109.4 . .
Cl1 C31 H31B 109.4 . .
Cl1 C31 H31B 109.4 3_655 .
Cl1 C31 Cl1 111.3(14) 3_655 .
N1 Fe1 N3 91.6(3) . .
N1 Fe1 N6 93.2(3) . .
N2 Fe1 N1 82.0(3) . .
N2 Fe1 N3 93.1(3) . .
N2 Fe1 N4 173.0(3) . .
N2 Fe1 N5 96.6(3) . .
N2 Fe1 N6 89.3(3) . .
N3 Fe1 N6 174.8(3) . .
N4 Fe1 N1 93.3(3) . .
N4 Fe1 N3 81.8(3) . .
N4 Fe1 N5 88.5(3) . .
N4 Fe1 N6 96.1(3) . .
N5 Fe1 N1 174.8(3) . .
N5 Fe1 N3 93.5(3) . .
N5 Fe1 N6 81.7(3) . .
I3 I2 I1 178.02(4) . .
I4 I5 I6 178.06(5) . .
C1 N1 C5 118.4(8) . .
C1 N1 Fe1 127.3(6) . .
C5 N1 Fe1 114.2(6) . .
C6 N2 Fe1 114.0(6) . .
C10 N2 C6 119.2(8) . .
C10 N2 Fe1 126.8(7) . .
C11 N3 C15 118.8(8) . .
C11 N3 Fe1 127.1(7) . .
C15 N3 Fe1 114.0(6) . .
C16 N4 Fe1 115.0(6) . .
C20 N4 C16 117.9(8) . .
C20 N4 Fe1 127.1(6) . .
C21 N5 C25 118.2(8) . .
C21 N5 Fe1 127.8(6) . .
C25 N5 Fe1 113.8(6) . .
C26 N6 Fe1 114.6(6) . .
C30 N6 C26 118.5(8) . .
C30 N6 Fe1 126.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C2 1.371(14) .
C1 N1 1.328(12) .
C2 H2 0.9300 .
C2 C3 1.346(17) .
C3 H3 0.9300 .
C3 C4 1.359(16) .
C4 H4 0.9300 .
C4 C5 1.372(13) .
C5 C6 1.443(14) .
C5 N1 1.369(11) .
C6 C7 1.406(13) .
C6 N2 1.341(12) .
C7 H7 0.9300 .
C7 C8 1.329(18) .
C8 H8 0.9300 .
C8 C9 1.355(19) .
C9 H9 0.9300 .
C9 C10 1.404(13) .
C10 H10 0.9300 .
C10 N2 1.330(12) .
C11 H11 0.9300 .
C11 C12 1.385(14) .
C11 N3 1.326(12) .
C12 H12 0.9300 .
C12 C13 1.337(18) .
C13 H13 0.9300 .
C13 C14 1.377(17) .
C14 H14 0.9300 .
C14 C15 1.393(13) .
C15 C16 1.462(13) .
C15 N3 1.351(12) .
C16 C17 1.383(13) .
C16 N4 1.343(11) .
C17 H17 0.9300 .
C17 C18 1.373(16) .
C18 H18 0.9300 .
C18 C19 1.394(16) .
C19 H19 0.9300 .
C19 C20 1.374(13) .
C20 H20 0.9300 .
C20 N4 1.340(11) .
C21 H21 0.9300 .
C21 C22 1.394(14) .
C21 N5 1.338(11) .
C22 H22 0.9300 .
C22 C23 1.363(17) .
C23 H23 0.9300 .
C23 C24 1.392(16) .
C24 H24 0.9300 .
C24 C25 1.357(14) .
C25 C26 1.457(13) .
C25 N5 1.379(11) .
C26 C27 1.391(12) .
C26 N6 1.338(11) .
C27 H27 0.9300 .
C27 C28 1.372(17) .
C28 H28 0.9300 .
C28 C29 1.338(18) .
C29 H29 0.9300 .
C29 C30 1.377(14) .
C30 H30 0.9300 .
C30 N6 1.321(12) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 Cl1 1.633(14) .
C31 Cl1 1.633(14) 3_655
Fe1 N1 1.975(7) .
Fe1 N2 1.961(7) .
Fe1 N3 1.980(7) .
Fe1 N4 1.965(7) .
Fe1 N5 1.969(7) .
Fe1 N6 1.980(7) .
I1 I2 2.9223(11) .
I2 I3 2.8784(11) .
I4 I5 2.8734(16) .
I5 I6 2.9088(18) .
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
C1 C2 C3 C4 0.5(17) . . . .
C2 C1 N1 C5 -1.8(13) . . . .
C2 C1 N1 Fe1 174.7(7) . . . .
C2 C3 C4 C5 -0.6(16) . . . .
C3 C4 C5 C6 -176.9(9) . . . .
C3 C4 C5 N1 -0.4(14) . . . .
C4 C5 C6 C7 -5.7(15) . . . .
C4 C5 C6 N2 172.3(9) . . . .
C4 C5 N1 C1 1.6(12) . . . .
C4 C5 N1 Fe1 -175.3(7) . . . .
C5 C6 C7 C8 179.9(11) . . . .
C5 C6 N2 C10 -177.5(8) . . . .
C5 C6 N2 Fe1 5.0(10) . . . .
C6 C5 N1 C1 178.5(8) . . . .
C6 C5 N1 Fe1 1.6(9) . . . .
C6 C7 C8 C9 -3(2) . . . .
C7 C6 N2 C10 0.6(14) . . . .
C7 C6 N2 Fe1 -176.9(8) . . . .
C7 C8 C9 C10 2(2) . . . .
C8 C9 C10 N2 0.5(19) . . . .
C9 C10 N2 C6 -1.8(15) . . . .
C9 C10 N2 Fe1 175.4(8) . . . .
C11 C12 C13 C14 0.7(19) . . . .
C12 C11 N3 C15 0.4(15) . . . .
C12 C11 N3 Fe1 176.9(8) . . . .
C12 C13 C14 C15 -0.6(18) . . . .
C13 C14 C15 C16 179.3(10) . . . .
C13 C14 C15 N3 0.5(15) . . . .
C14 C15 C16 C17 -2.8(15) . . . .
C14 C15 C16 N4 177.4(9) . . . .
C14 C15 N3 C11 -0.4(14) . . . .
C14 C15 N3 Fe1 -177.3(8) . . . .
C15 C16 C17 C18 179.3(11) . . . .
C15 C16 N4 C20 -178.5(8) . . . .
C15 C16 N4 Fe1 1.9(9) . . . .
C16 C15 N3 C11 -179.3(8) . . . .
C16 C15 N3 Fe1 3.7(10) . . . .
C16 C17 C18 C19 0.1(19) . . . .
C17 C16 N4 C20 1.6(13) . . . .
C17 C16 N4 Fe1 -177.9(7) . . . .
C17 C18 C19 C20 -0.1(19) . . . .
C18 C19 C20 N4 0.9(18) . . . .
C19 C20 N4 C16 -1.7(15) . . . .
C19 C20 N4 Fe1 177.8(9) . . . .
C21 C22 C23 C24 1.3(17) . . . .
C22 C21 N5 C25 3.2(14) . . . .
C22 C21 N5 Fe1 -171.3(8) . . . .
C22 C23 C24 C25 -0.8(16) . . . .
C23 C24 C25 C26 -178.1(9) . . . .
C23 C24 C25 N5 1.4(15) . . . .
C24 C25 C26 C27 5.9(14) . . . .
C24 C25 C26 N6 -179.0(9) . . . .
C24 C25 N5 C21 -2.6(12) . . . .
C24 C25 N5 Fe1 172.6(7) . . . .
C25 C26 C27 C28 173.8(9) . . . .
C25 C26 N6 C30 -174.7(8) . . . .
C25 C26 N6 Fe1 5.6(9) . . . .
C26 C25 N5 C21 177.0(8) . . . .
C26 C25 N5 Fe1 -7.8(9) . . . .
C26 C27 C28 C29 0.3(16) . . . .
C27 C26 N6 C30 0.5(12) . . . .
C27 C26 N6 Fe1 -179.2(6) . . . .
C27 C28 C29 C30 0.8(17) . . . .
C28 C29 C30 N6 -1.3(17) . . . .
C29 C30 N6 C26 0.7(14) . . . .
C29 C30 N6 Fe1 -179.7(7) . . . .
N1 C1 C2 C3 0.7(16) . . . .
N1 C5 C6 C7 177.6(9) . . . .
N1 C5 C6 N2 -4.4(11) . . . .
N2 C6 C7 C8 1.9(17) . . . .
N3 C11 C12 C13 -0.6(18) . . . .
N3 C15 C16 C17 176.1(9) . . . .
N3 C15 C16 N4 -3.7(11) . . . .
N4 C16 C17 C18 -0.9(16) . . . .
N5 C21 C22 C23 -2.6(16) . . . .
N5 C25 C26 C27 -173.6(8) . . . .
N5 C25 C26 N6 1.5(10) . . . .
N6 C26 C27 C28 -0.9(13) . . . .
