#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:25:42 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/04/8000432.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_8000432
loop_
_publ_author_name
'Zong, Zhaohui'
'Li, Peizhou'
'Hao, Aiyou'
'Xing, Pengyao'
_publ_section_title
;
 Self-Assembly of N-Terminal Aryl Amino Acids into Adaptive Single-
 and Double-Strand Helices.
;
_journal_issue                   10
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              4147
_journal_page_last               4155
_journal_paper_doi               10.1021/acs.jpclett.0c00997
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C20 H19 Fe N O3, C H2 Cl2'
_chemical_formula_sum            'C21 H21 Cl2 Fe N O3'
_chemical_formula_weight         462.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.66820(10)
_cell_length_b                   15.8378(2)
_cell_length_c                   26.3801(3)
_cell_measurement_reflns_used    15460
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.1930
_cell_measurement_theta_min      3.3170
_cell_volume                     4039.40(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -20.00  24.00   1.00    0.45    --  -48.45  57.00 140.00   44
  2  ω    -62.00 -31.00   1.00    0.45    --  -48.45  57.00 140.00   31
  3  ω   -119.00 -61.00   1.00    0.45    --  -48.45 -57.00  -0.00   58
  4  ω   -117.00 -91.00   1.00    3.00    --  -86.25 -57.00  -0.00   26
  5  ω    -66.00 -14.00   1.00    3.00    --  -86.25  57.00 140.00   52
  6  ω    -97.00 -69.00   1.00    3.00    --  -86.25  57.00 140.00   28
  7  ω     35.00  69.00   1.00    3.00    --  106.49 -57.00  -0.00   34
  8  ω     77.00 121.00   1.00    3.00    --  106.49 -57.00  -0.00   44
  9  ω   -120.00 -72.00   1.00    0.45    --  -48.45-125.00-180.00   48
 10  ω   -119.00 -86.00   1.00    0.45    --  -48.45-125.00 -30.00   33
 11  ω    -11.00  63.00   1.00    0.45    --   48.45 -57.00  -0.00   74
 12  ω     67.00 115.00   1.00    0.45    --   48.45  57.00 140.00   48
 13  ω   -126.00 -73.00   1.00    3.00    --  -86.25 -38.00 -90.00   53
 14  ω   -159.00 -77.00   1.00    3.00    --  -86.25 -38.00-150.00   82
 15  ω   -152.00 -75.00   1.00    3.00    --  -86.25 -19.00 -60.00   77
 16  ω    -94.00 -63.00   1.00    3.00    --  -86.25 -77.00 -90.00   31
 17  ω   -147.00-117.00   1.00    3.00    --  -86.25 -77.00 -90.00   30
 18  ω   -159.00-129.00   1.00    3.00    --  -86.25 -38.00 -90.00   30
 19  ω   -159.00 -90.00   1.00    3.00    --  -86.25 -99.00  90.00   69
 20  ω     84.00 177.00   1.00    3.00    --  106.49  77.00-150.00   93
 21  ω     34.00 126.00   1.00    3.00    --  106.49 -77.00 -60.00   92
 22  ω     97.00 178.00   1.00    3.00    --  106.49  19.00  90.00   81
 23  ω     98.00 177.00   1.00    3.00    --  106.49  57.00 -90.00   79
 24  ω     34.00 109.00   1.00    3.00    --  106.49 -99.00-150.00   75
 25  ω     93.00 173.00   1.00    3.00    --  106.49  57.00 140.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1549910000
_diffrn_orient_matrix_UB_12      -0.0227072000
_diffrn_orient_matrix_UB_13      0.0003276000
_diffrn_orient_matrix_UB_21      0.0252751000
_diffrn_orient_matrix_UB_22      -0.0625593000
_diffrn_orient_matrix_UB_23      0.0437798000
_diffrn_orient_matrix_UB_31      -0.0273232000
_diffrn_orient_matrix_UB_32      0.0708959000
_diffrn_orient_matrix_UB_33      0.0386464000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20085
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.059
_diffrn_reflns_theta_min         5.360
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 1482 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.002(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0382
_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)+(0.0769P)²+4.2061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3490
_reflns_number_total             3605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz0c00997_si_004.cif
_cod_data_source_block           191025f
_cod_depositor_comments
'Adding full bibliography for 8000429--8000432.cif.'
_cod_database_code               8000432
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         FeCNO
_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   0.725
_shelx_estimated_absorpt_t_min   0.673
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 1.560
_oxdiff_exptl_absorpt_empirical_full_min 0.721
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -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
Fe1 Fe 0.82876(7) 0.43820(4) 0.62443(2) 0.0266(2) Uani 1 1 d . . . . .
O1 O 0.4196(3) 0.43269(19) 0.43654(11) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.6830(3) 0.30133(18) 0.51804(12) 0.0287(7) Uani 1 1 d . . . . .
O3 O 0.3104(4) 0.3121(2) 0.43157(12) 0.0344(7) Uani 1 1 d . . . . .
H3 H 0.2806 0.2760 0.4510 0.052 Uiso 1 1 calc GR . . . .
N1 N 0.5229(3) 0.4016(2) 0.53176(12) 0.0192(7) Uani 1 1 d . . . . .
H1 H 0.5056 0.4520 0.5422 0.023 Uiso 1 1 calc R . . . .
C1 C 0.3824(4) 0.3682(2) 0.45724(15) 0.0211(8) Uani 1 1 d . . . . .
C2 C 0.4089(4) 0.3503(2) 0.51333(15) 0.0197(8) Uani 1 1 d . . . . .
H2 H 0.4320 0.2905 0.5176 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6538(4) 0.3739(2) 0.53313(14) 0.0196(8) Uani 1 1 d . . . . .
C4 C 0.2762(4) 0.3702(3) 0.54288(16) 0.0231(8) Uani 1 1 d . . . . .
H4A H 0.2635 0.4310 0.5437 0.028 Uiso 1 1 calc R . . . .
H4B H 0.1981 0.3460 0.5249 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2763(4) 0.3373(3) 0.59668(17) 0.0271(9) Uani 1 1 d . . . . .
C6 C 0.7597(4) 0.4328(3) 0.55215(14) 0.0227(8) Uani 1 1 d . . . . .
C7 C 0.7423(4) 0.5159(3) 0.57196(16) 0.0261(9) Uani 1 1 d . . . . .
H7 H 0.6589 0.5447 0.5752 0.031 Uiso 1 1 calc R . . . .
C8 C 0.9056(5) 0.4133(3) 0.55404(18) 0.0300(10) Uani 1 1 d . . . . .
H8 H 0.9471 0.3634 0.5433 0.036 Uiso 1 1 calc R . . . .
C9 C 0.8755(5) 0.5471(3) 0.58598(17) 0.0317(10) Uani 1 1 d . . . . .
H9 H 0.8942 0.5998 0.5999 0.038 Uiso 1 1 calc R . . . .
C10 C 0.9736(5) 0.4838(3) 0.57506(17) 0.0339(10) Uani 1 1 d . . . . .
H10 H 1.0683 0.4879 0.5808 0.041 Uiso 1 1 calc R . . . .
C11 C 0.3324(7) 0.3534(4) 0.68530(19) 0.0495(13) Uani 1 1 d . . . . .
H11 H 0.3718 0.3851 0.7112 0.059 Uiso 1 1 calc R . . . .
C12 C 0.7103(6) 0.3576(4) 0.6665(2) 0.0462(13) Uani 1 1 d . . . . .
H12 H 0.6359 0.3261 0.6546 0.055 Uiso 1 1 calc R . . . .
C13 C 0.7031(6) 0.4404(4) 0.68660(18) 0.0476(13) Uani 1 1 d . . . . .
H13 H 0.6234 0.4727 0.6904 0.057 Uiso 1 1 calc R . . . .
C14 C 0.2158(6) 0.2603(3) 0.6079(2) 0.0413(12) Uani 1 1 d . . . . .
H14 H 0.1762 0.2285 0.5820 0.050 Uiso 1 1 calc R . . . .
C15 C 0.2137(7) 0.2298(4) 0.6576(2) 0.0535(16) Uani 1 1 d . . . . .
H15 H 0.1730 0.1780 0.6647 0.064 Uiso 1 1 calc R . . . .
C16 C 0.8496(7) 0.3311(4) 0.6678(2) 0.0492(14) Uani 1 1 d . . . . .
H16 H 0.8827 0.2789 0.6571 0.059 Uiso 1 1 calc R . . . .
C17 C 0.3349(6) 0.3833(3) 0.63606(18) 0.0386(11) Uani 1 1 d . . . . .
H17 H 0.3764 0.4350 0.6292 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2719(7) 0.2767(4) 0.6961(2) 0.0528(15) Uani 1 1 d . . . . .
H18 H 0.2703 0.2566 0.7292 0.063 Uiso 1 1 calc R . . . .
C19 C 0.9301(7) 0.3971(4) 0.6880(2) 0.0513(15) Uani 1 1 d . . . . .
H19 H 1.0253 0.3965 0.6929 0.062 Uiso 1 1 calc R . . . .
C20 C 0.8386(7) 0.4651(4) 0.69980(19) 0.0522(14) Uani 1 1 d . . . . .
H20 H 0.8640 0.5168 0.7137 0.063 Uiso 1 1 calc R . . . .
Cl1 Cl 0.3703(2) 0.39995(13) 0.29156(8) 0.0748(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0862(2) 0.35083(13) 0.31133(9) 0.0761(5) Uani 1 1 d . . . . .
C21 C 0.2189(9) 0.4186(5) 0.3261(3) 0.0670(19) Uani 1 1 d . . . . .
H21A H 0.2395 0.4136 0.3619 0.080 Uiso 1 1 calc R . . . .
H21B H 0.1887 0.4761 0.3198 0.080 Uiso 1 1 calc R . . . .
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'
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'
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'
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
C6 Fe1 C7 41.20(18) . . ?
C6 Fe1 C8 41.69(16) . . ?
C6 Fe1 C9 69.04(18) . . ?
C6 Fe1 C10 68.94(17) . . ?
C6 Fe1 C12 107.5(2) . . ?
C6 Fe1 C13 124.2(2) . . ?
C6 Fe1 C16 121.4(2) . . ?
C6 Fe1 C19 156.4(2) . . ?
C6 Fe1 C20 161.0(2) . . ?
C7 Fe1 C8 69.29(18) . . ?
C7 Fe1 C9 40.94(17) . . ?
C7 Fe1 C10 68.54(18) . . ?
C7 Fe1 C12 121.2(2) . . ?
C7 Fe1 C13 107.0(2) . . ?
C7 Fe1 C16 156.8(2) . . ?
C7 Fe1 C19 161.3(2) . . ?
C7 Fe1 C20 123.9(2) . . ?
C8 Fe1 C9 68.38(19) . . ?
C8 Fe1 C10 40.37(19) . . ?
C8 Fe1 C12 125.4(2) . . ?
C8 Fe1 C13 162.2(2) . . ?
C8 Fe1 C16 108.2(2) . . ?
C8 Fe1 C19 120.7(2) . . ?
C9 Fe1 C16 161.3(2) . . ?
C10 Fe1 C9 40.3(2) . . ?
C10 Fe1 C16 125.3(2) . . ?
C10 Fe1 C19 107.8(2) . . ?
C12 Fe1 C9 156.6(2) . . ?
C12 Fe1 C10 162.0(2) . . ?
C12 Fe1 C16 40.3(3) . . ?
C12 Fe1 C19 67.9(2) . . ?
C13 Fe1 C9 120.9(2) . . ?
C13 Fe1 C10 156.0(2) . . ?
C13 Fe1 C12 40.6(3) . . ?
C13 Fe1 C16 68.0(3) . . ?
C13 Fe1 C19 68.4(2) . . ?
C19 Fe1 C9 124.5(2) . . ?
C19 Fe1 C16 40.1(3) . . ?
C20 Fe1 C8 156.0(2) . . ?
C20 Fe1 C9 107.3(2) . . ?
C20 Fe1 C10 121.1(2) . . ?
C20 Fe1 C12 68.0(3) . . ?
C20 Fe1 C13 40.5(3) . . ?
C20 Fe1 C16 68.0(3) . . ?
C20 Fe1 C19 40.9(3) . . ?
C3 N1 C2 122.8(3) . . ?
O1 C1 O3 119.6(4) . . ?
O1 C1 C2 122.9(3) . . ?
O3 C1 C2 117.5(3) . . ?
N1 C2 C1 110.3(3) . . ?
N1 C2 C4 110.4(3) . . ?
C1 C2 C4 108.3(3) . . ?
O2 C3 N1 120.4(4) . . ?
O2 C3 C6 122.3(4) . . ?
N1 C3 C6 117.3(3) . . ?
C5 C4 C2 113.9(3) . . ?
C14 C5 C4 120.3(4) . . ?
C14 C5 C17 118.4(5) . . ?
C17 C5 C4 121.3(4) . . ?
C3 C6 Fe1 125.3(3) . . ?
C7 C6 Fe1 69.7(2) . . ?
C7 C6 C3 128.8(4) . . ?
C7 C6 C8 107.4(4) . . ?
C8 C6 Fe1 69.8(2) . . ?
C8 C6 C3 123.8(4) . . ?
C6 C7 Fe1 69.1(2) . . ?
C6 C7 C9 108.0(4) . . ?
C9 C7 Fe1 70.3(3) . . ?
C6 C8 Fe1 68.6(2) . . ?
C10 C8 Fe1 70.0(3) . . ?
C10 C8 C6 107.5(4) . . ?
C7 C9 Fe1 68.8(3) . . ?
C10 C9 Fe1 69.6(3) . . ?
C10 C9 C7 107.9(4) . . ?
C8 C10 Fe1 69.6(3) . . ?
C8 C10 C9 109.2(4) . . ?
C9 C10 Fe1 70.1(3) . . ?
C18 C11 C17 120.2(6) . . ?
C13 C12 Fe1 69.6(3) . . ?
C16 C12 Fe1 70.3(3) . . ?
C16 C12 C13 108.3(5) . . ?
C12 C13 Fe1 69.8(3) . . ?
C20 C13 Fe1 69.5(3) . . ?
C20 C13 C12 107.6(5) . . ?
C5 C14 C15 120.7(5) . . ?
C18 C15 C14 120.0(6) . . ?
C12 C16 Fe1 69.4(3) . . ?
C19 C16 Fe1 69.7(3) . . ?
C19 C16 C12 108.4(6) . . ?
C11 C17 C5 121.0(5) . . ?
C15 C18 C11 119.8(5) . . ?
C16 C19 Fe1 70.2(3) . . ?
C16 C19 C20 107.5(6) . . ?
C20 C19 Fe1 69.0(3) . . ?
C13 C20 Fe1 70.0(3) . . ?
C13 C20 C19 108.2(6) . . ?
C19 C20 Fe1 70.1(3) . . ?
Cl2 C21 Cl1 113.7(4) . . ?
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 C6 2.022(4) . ?
Fe1 C7 2.031(4) . ?
Fe1 C8 2.038(5) . ?
Fe1 C9 2.051(5) . ?
Fe1 C10 2.044(5) . ?
Fe1 C12 2.043(6) . ?
Fe1 C13 2.042(5) . ?
Fe1 C16 2.056(6) . ?
Fe1 C19 2.049(5) . ?
Fe1 C20 2.036(5) . ?
O1 C1 1.212(5) . ?
O2 C3 1.249(5) . ?
O3 C1 1.317(5) . ?
N1 C2 1.454(5) . ?
N1 C3 1.340(5) . ?
C1 C2 1.528(6) . ?
C2 C4 1.534(5) . ?
C3 C6 1.472(6) . ?
C4 C5 1.512(6) . ?
C5 C14 1.383(7) . ?
C5 C17 1.390(7) . ?
C6 C7 1.426(6) . ?
C6 C8 1.445(6) . ?
C7 C9 1.428(6) . ?
C8 C10 1.409(7) . ?
C9 C10 1.410(7) . ?
C11 C17 1.383(7) . ?
C11 C18 1.378(10) . ?
C12 C13 1.417(9) . ?
C12 C16 1.412(9) . ?
C13 C20 1.411(9) . ?
C14 C15 1.398(8) . ?
C15 C18 1.377(10) . ?
C16 C19 1.408(9) . ?
C19 C20 1.428(9) . ?
Cl1 C21 1.749(8) . ?
Cl2 C21 1.717(9) . ?
