#------------------------------------------------------------------------------
#$Date: 2022-03-05 01:49:22 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709643.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_7709643
loop_
_publ_author_name
'Shahid, Namrah'
'Burrows, Kay E.'
'Pask, Christopher M.'
'Cespedes, Oscar'
'Howard, Mark J.'
'McGowan, Patrick C.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Heteroleptic iron(ii) complexes of chiral 2,6-bis(oxazolin-2-yl)-pyridine
 (PyBox) and 2,6-bis(thiazolin-2-yl)pyridine ligands -- the interplay of
 two different ligands on the metal ion spin sate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00393G
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C36 H36 Fe N8 S2, 2(Cl O4), C2 H3 N, C4 H10 O'
_chemical_formula_sum            'C42 H49 Cl2 Fe N9 O9 S2'
_chemical_formula_weight         1014.77
_chemical_name_systematic
'[2,6-Bis((S)-4-isopropyl-4,5-dihydrothiazol-2-yl)pyridine]-[2,6-bis(1H-benzimidazol-2-yl)pyridine]iron(II) diperchlorateacetonitrile diethyl ether solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.649(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0025(3)
_cell_length_b                   24.0613(9)
_cell_length_c                   11.2550(5)
_cell_measurement_reflns_used    4830
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      71.35
_cell_measurement_theta_min      4.47
_cell_volume                     2335.76(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  30.00   1.00   30.00    --  -41.04  37.00-120.00   66
  2  ω   -112.00 -65.00   1.00   30.00    --  -41.04 -57.00 150.00   47
  3  ω     12.00  99.00   1.00   30.00    --   41.04  64.00 -94.92   87
  4  ω    -25.00   4.00   1.00   30.00    --   41.04 -37.00-150.00   29
  5  ω     30.00  67.00   1.00   30.00    --   41.04 -57.00  90.00   37
  6  ω     28.00 127.00   1.00  120.00    --  102.56 -30.00-120.00   99
  7  ω     70.00  98.00   1.00  120.00    --  102.56 -65.00 159.03   28
  8  ω     51.00 109.00   1.00  120.00    --  102.56 -65.00 129.50   58
  9  ω     34.00 124.00   1.00  120.00    --  102.56 -65.00  46.85   90
 10  ω     78.00 169.00   1.00  120.00    --  102.56  45.00  60.00   91
 11  ω     81.00 111.00   1.00  120.00    --  102.56 -45.00 -90.00   30
 12  ω     76.00 101.00   1.00  120.00    --  102.56 -64.00  94.17   25
 13  ω    -68.00 -27.00   1.00   30.00    --  -41.29  57.00-150.00   41
 14  ω     10.00  48.00   1.00   30.00    --   41.29  19.00-120.00   38
 15  ω     15.00  41.00   1.00   30.00    --   41.29  57.00 -90.00   26
 16  ω     15.00  81.00   1.00   30.00    --   41.29  57.00-180.00   66
 17  ω     19.00  61.00   1.00   30.00    --   41.29  57.00-120.00   42
 18  ω    -14.00  53.00   1.00   30.00    --   41.29 -37.00-150.00   67
 19  ω     73.00  99.00   1.00  120.00    --  102.56  61.00 -90.00   26
 20  ω     73.00  99.00   1.00  120.00    --  102.56  65.00-120.30   26
 21  ω     74.00  99.00   1.00  120.00    --  102.56  57.00-123.78   25
 22  ω     73.00 109.00   1.00  120.00    --  102.56  61.00-180.00   36
 23  ω     81.00 115.00   1.00  120.00    --  102.56  45.00-150.00   34
 24  ω     73.00  98.00   1.00  120.00    --  102.56  61.00 120.00   25
 25  ω    124.00 151.00   1.00  120.00    --  102.56  61.00 150.00   27
 26  ω     73.00  99.00   1.00  120.00    --  102.56  61.00-150.00   26
 27  ω    140.00 166.00   1.00  120.00    --  102.56  63.00-163.07   26
 28  ω     73.00  98.00   1.00  120.00    --  102.56  61.00-120.00   25
 29  ω     77.00 148.00   1.00  120.00    --  102.56  45.00 150.00   71
 30  ω     73.00  98.00   1.00  120.00    --  102.56  61.00 150.00   25
 31  ω     78.00 104.00   1.00  120.00    --  102.56  61.00  90.00   26
 32  ω    102.00 128.00   1.00  120.00    --  102.56 -45.00 -90.00   26
 33  ω     73.00 118.00   1.00  120.00    --  102.56  61.00 -60.00   45
 34  ω     78.00 103.00   1.00  120.00    --  102.56  45.00-120.00   25
 35  ω     78.00 103.00   1.00  120.00    --  102.56  45.00-180.00   25
 36  ω     81.00 119.00   1.00  120.00    --  102.56  45.00 120.00   38
 37  ω     74.00 100.00   1.00  120.00    --  102.56  63.00-163.07   26
 38  ω     76.00 102.00   1.00  120.00    --  102.56  48.00-115.86   26
 39  ω     47.00  73.00   1.00  120.00    --  102.56 -64.00  80.92   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1520993000
_diffrn_orient_matrix_UB_12      0.0105255000
_diffrn_orient_matrix_UB_13      -0.1030420000
_diffrn_orient_matrix_UB_21      0.0903483000
_diffrn_orient_matrix_UB_22      0.0001691000
_diffrn_orient_matrix_UB_23      -0.0974420000
_diffrn_orient_matrix_UB_31      -0.0250382000
_diffrn_orient_matrix_UB_32      -0.0631189000
_diffrn_orient_matrix_UB_33      -0.0174087000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21424
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        71.978
_diffrn_reflns_theta_max         71.978
_diffrn_reflns_theta_min         3.674
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.011
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 2324 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0522
_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)+(0.0487P)²+0.0738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.850
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                6911
_reflns_number_total             8331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00393g2.cif
_cod_data_source_block           ns532_a
_cod_original_cell_volume        2335.75(16)
_cod_database_code               7709643
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 C(H,H,H) groups
2. Restrained distances
 C61A-C62A
 1.52 with sigma of 0.02
 C64A-C65A
 1.52 with sigma of 0.02
 C62A-O63A
 1.43 with sigma of 0.02
 O63A-C64A
 1.43 with sigma of 0.02
 C62A-C64A
 2.34 with sigma of 0.02
 C61A-O63A
 2.42 with sigma of 0.02
 O63A-C65A
 2.42 with sigma of 0.02
 C61B-C62B
 1.52 with sigma of 0.02
 C64B-C65B
 1.52 with sigma of 0.02
 C62B-O63B
 1.43 with sigma of 0.02
 O63B-C64B
 1.43 with sigma of 0.02
 C62B-C64B
 2.34 with sigma of 0.02
 C61B-O63B
 2.42 with sigma of 0.02
 O63B-C65B
 2.42 with sigma of 0.02
3. Others
 Fixed Sof: C61A(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C62A(0.5) H62A(0.5)
 H62B(0.5) O63A(0.5) C64A(0.5) H64A(0.5) H64B(0.5) C65A(0.5) H65A(0.5)
 H65B(0.5) H65C(0.5) C61B(0.5) H61D(0.5) H61E(0.5) H61F(0.5) C62B(0.5)
 H62C(0.5) H62D(0.5) O63B(0.5) C64B(0.5) H64C(0.5) H64D(0.5) C65B(0.5)
 H65D(0.5) H65E(0.5) H65F(0.5)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C18(H18), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C19(H19A,H19B), C62A(H62A,H62B), C64A(H64A,H64B), C62B(H62C,
 H62D), C64B(H64C,H64D)
4.c Me refined with riding coordinates:
 C61A(H61A,H61B,H61C), C65A(H65A,H65B,H65C), C61B(H61D,H61E,H61F), C65B(H65D,
 H65E,H65F)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34),
 C35(H35), C36(H36), N38(H38), C42(H42), C43(H43), C44(H44), C45(H45), N47(H47)
4.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C58(H58A,H58B,H58C)
;
_olex2_date_sample_data_collection 2021-03-17
_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 5.203
_oxdiff_exptl_absorpt_empirical_full_min 0.534
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.86142(10) 0.53219(4) 0.45041(9) 0.0222(2) Uani 1 1 d . . . . .
N2 N 0.9367(6) 0.5588(2) 0.6139(5) 0.0244(11) Uani 1 1 d . . . . .
C3 C 1.0771(7) 0.5844(3) 0.6479(7) 0.0286(14) Uani 1 1 d . . . . .
C4 C 1.1488(8) 0.5970(3) 0.7720(7) 0.0346(16) Uani 1 1 d . . . . .
H4 H 1.245907 0.613824 0.796005 0.042 Uiso 1 1 calc R U . . .
C5 C 1.0727(8) 0.5840(3) 0.8579(7) 0.0375(17) Uani 1 1 d . . . . .
H5 H 1.118699 0.592357 0.940971 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9283(8) 0.5586(3) 0.8232(7) 0.0362(16) Uani 1 1 d . . . . .
H6 H 0.876635 0.550249 0.881608 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8634(7) 0.5460(3) 0.6989(7) 0.0312(15) Uani 1 1 d . . . . .
C8 C 1.1318(7) 0.5931(3) 0.5409(7) 0.0264(13) Uani 1 1 d . . . . .
N9 N 1.0417(6) 0.5766(2) 0.4341(5) 0.0266(12) Uani 1 1 d . . . . .
C10 C 1.0975(7) 0.5934(3) 0.3281(6) 0.0282(14) Uani 1 1 d . . . . .
H10 H 1.084387 0.561889 0.270722 0.034 Uiso 1 1 calc R U . . .
C11 C 1.2710(8) 0.6054(3) 0.3801(7) 0.0339(16) Uani 1 1 d . . . . .
H11A H 1.300399 0.635972 0.335273 0.041 Uiso 1 1 calc R U . . .
H11B H 1.330971 0.572946 0.371611 0.041 Uiso 1 1 calc R U . . .
S12 S 1.30810(17) 0.62350(7) 0.54338(17) 0.0337(4) Uani 1 1 d . . . . .
C13 C 1.0026(7) 0.6426(3) 0.2584(7) 0.0318(15) Uani 1 1 d . . . . .
H13 H 0.893460 0.631529 0.238174 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0175(9) 0.6962(3) 0.3337(8) 0.0433(19) Uani 1 1 d . . . . .
H14A H 1.121441 0.710164 0.351127 0.065 Uiso 1 1 calc R U . . .
H14B H 0.994144 0.688793 0.410255 0.065 Uiso 1 1 calc R U . . .
H14C H 0.946220 0.723411 0.287134 0.065 Uiso 1 1 calc R U . . .
C15 C 1.0369(10) 0.6522(4) 0.1360(8) 0.052(2) Uani 1 1 d . . . . .
H15A H 0.964469 0.678563 0.087641 0.077 Uiso 1 1 calc R U . . .
H15B H 1.027680 0.617677 0.091556 0.077 Uiso 1 1 calc R U . . .
H15C H 1.140409 0.666295 0.151076 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7222(7) 0.5149(3) 0.6383(6) 0.0271(14) Uani 1 1 d . . . . .
N17 N 0.7042(6) 0.4996(2) 0.5250(5) 0.0276(12) Uani 1 1 d . . . . .
C18 C 0.5706(7) 0.4627(3) 0.4738(7) 0.0299(15) Uani 1 1 d . . . . .
H18 H 0.513388 0.475987 0.391005 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4646(7) 0.4675(3) 0.5605(7) 0.0352(16) Uani 1 1 d . . . . .
H19A H 0.424411 0.431159 0.572695 0.042 Uiso 1 1 calc R U . . .
H19B H 0.377708 0.491845 0.523980 0.042 Uiso 1 1 calc R U . . .
S20 S 0.58074(19) 0.49556(8) 0.70838(17) 0.0368(4) Uani 1 1 d . . . . .
C21 C 0.6278(8) 0.4028(3) 0.4629(7) 0.0342(16) Uani 1 1 d . . . . .
H21 H 0.699927 0.404903 0.412211 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7175(8) 0.3780(3) 0.5874(8) 0.0392(18) Uani 1 1 d . . . . .
H22A H 0.649685 0.374097 0.639008 0.059 Uiso 1 1 calc R U . . .
H22B H 0.802165 0.402046 0.627296 0.059 Uiso 1 1 calc R U . . .
H22C H 0.757081 0.342155 0.574378 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4934(9) 0.3663(3) 0.3930(8) 0.0413(18) Uani 1 1 d . . . . .
H23A H 0.531674 0.330215 0.380441 0.062 Uiso 1 1 calc R U . . .
H23B H 0.443120 0.382881 0.314119 0.062 Uiso 1 1 calc R U . . .
H23C H 0.420534 0.362826 0.440332 0.062 Uiso 1 1 calc R U . . .
N24 N 0.8024(5) 0.5034(2) 0.2850(5) 0.0224(10) Uani 1 1 d . . . . .
C25 C 0.8690(7) 0.4561(3) 0.2582(6) 0.0266(13) Uani 1 1 d . . . . .
C26 C 0.8374(8) 0.4361(3) 0.1395(7) 0.0328(15) Uani 1 1 d . . . . .
H26 H 0.882769 0.403352 0.122961 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7345(8) 0.4663(3) 0.0434(7) 0.0355(16) Uani 1 1 d . . . . .
H27 H 0.711707 0.453674 -0.037962 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6672(8) 0.5148(3) 0.0700(7) 0.0340(16) Uani 1 1 d . . . . .
H28 H 0.598181 0.534809 0.007328 0.041 Uiso 1 1 calc R U . . .
C29 C 0.7050(6) 0.5327(3) 0.1921(6) 0.0256(12) Uani 1 1 d . . . . .
C30 C 0.9703(7) 0.4338(3) 0.3731(6) 0.0270(13) Uani 1 1 d . . . . .
N31 N 0.9887(5) 0.4631(2) 0.4769(5) 0.0238(11) Uani 1 1 d . . . . .
C32 C 1.0826(7) 0.4314(3) 0.5709(6) 0.0267(13) Uani 1 1 d . . . . .
C33 C 1.1422(7) 0.4406(3) 0.6993(7) 0.0307(15) Uani 1 1 d . . . . .
H33 H 1.121547 0.473506 0.734991 0.037 Uiso 1 1 calc R U . . .
C34 C 1.2323(9) 0.3994(3) 0.7710(8) 0.0398(17) Uani 1 1 d . . . . .
H34 H 1.273243 0.404828 0.855904 0.048 Uiso 1 1 calc R U . . .
C35 C 1.2628(9) 0.3496(3) 0.7171(8) 0.0416(18) Uani 1 1 d . . . . .
H35 H 1.321834 0.322327 0.767760 0.050 Uiso 1 1 calc R U . . .
C36 C 1.2075(8) 0.3400(3) 0.5910(8) 0.0378(17) Uani 1 1 d . . . . .
H36 H 1.228974 0.307165 0.555557 0.045 Uiso 1 1 calc R U . . .
C37 C 1.1184(7) 0.3817(3) 0.5200(7) 0.0281(14) Uani 1 1 d . . . . .
N38 N 1.0462(6) 0.3849(2) 0.3929(5) 0.0280(12) Uani 1 1 d . . . . .
H38 H 1.049445 0.360514 0.337916 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6554(7) 0.5817(3) 0.2446(6) 0.0264(14) Uani 1 1 d . . . . .
N40 N 0.7085(5) 0.5893(2) 0.3664(5) 0.0241(11) Uani 1 1 d . . . . .
C41 C 0.6506(6) 0.6395(3) 0.3921(6) 0.0261(14) Uani 1 1 d . . . . .
C42 C 0.6618(7) 0.6667(3) 0.5033(7) 0.0304(15) Uani 1 1 d . . . . .
H42 H 0.720413 0.651885 0.578383 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5837(8) 0.7163(3) 0.4991(8) 0.0363(16) Uani 1 1 d . . . . .
H43 H 0.586340 0.734396 0.572633 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4997(8) 0.7399(3) 0.3848(8) 0.0405(18) Uani 1 1 d . . . . .
H44 H 0.451302 0.774043 0.384744 0.049 Uiso 1 1 calc R U . . .
C45 C 0.4872(7) 0.7138(3) 0.2728(8) 0.0364(17) Uani 1 1 d . . . . .
H45 H 0.430540 0.729302 0.197790 0.044 Uiso 1 1 calc R U . . .
C46 C 0.5642(7) 0.6630(3) 0.2781(6) 0.0272(14) Uani 1 1 d . . . . .
N47 N 0.5691(6) 0.6251(2) 0.1878(5) 0.0288(12) Uani 1 1 d . . . . .
H47 H 0.525150 0.628505 0.109551 0.035 Uiso 1 1 calc R U . . .
Cl48 Cl 0.25545(18) 0.48234(7) 0.13198(17) 0.0368(4) Uani 1 1 d . . . . .
O49 O 0.2221(6) 0.4684(3) 0.2456(6) 0.0494(14) Uani 1 1 d . . . . .
O50 O 0.3745(9) 0.4458(3) 0.1150(8) 0.073(2) Uani 1 1 d . . . . .
O51 O 0.3107(6) 0.5387(3) 0.1365(6) 0.0532(15) Uani 1 1 d . . . . .
O52 O 0.1194(8) 0.4761(3) 0.0307(7) 0.079(3) Uani 1 1 d . . . . .
Cl53 Cl 0.58446(19) 0.67605(8) -0.10836(18) 0.0397(4) Uani 1 1 d . . . . .
O54 O 0.4907(8) 0.6341(3) -0.0725(6) 0.072(2) Uani 1 1 d . . . . .
O55 O 0.6546(7) 0.7101(3) -0.0027(6) 0.0562(16) Uani 1 1 d . . . . .
O56 O 0.4875(9) 0.7076(3) -0.2068(6) 0.070(2) Uani 1 1 d . . . . .
O57 O 0.7001(9) 0.6503(4) -0.1526(10) 0.097(3) Uani 1 1 d . . . . .
C58 C 0.5434(13) 0.3323(5) 0.0747(12) 0.073(3) Uani 1 1 d . . . . .
H58A H 0.433751 0.326869 0.040304 0.109 Uiso 1 1 calc R U . . .
H58B H 0.562214 0.367870 0.114756 0.109 Uiso 1 1 calc R U . . .
H58C H 0.584854 0.303568 0.134184 0.109 Uiso 1 1 calc R U . . .
C59 C 0.6174(11) 0.3301(4) -0.0233(10) 0.059(3) Uani 1 1 d . . . . .
N60 N 0.6760(14) 0.3283(5) -0.1015(11) 0.098(4) Uani 1 1 d . . . . .
C61A C 0.836(2) 0.2699(8) 0.3662(16) 0.054(4) Uiso 0.5 1 d D . P A 1
H61A H 0.780177 0.240456 0.391357 0.081 Uiso 0.5 1 calc R U P A 1
H61B H 0.916820 0.282918 0.436643 0.081 Uiso 0.5 1 calc R U P A 1
H61C H 0.766872 0.299960 0.332500 0.081 Uiso 0.5 1 calc R U P A 1
C62A C 0.909(2) 0.2483(8) 0.267(2) 0.059(5) Uiso 0.5 1 d D . P A 1
H62A H 0.979209 0.217843 0.300165 0.070 Uiso 0.5 1 calc R U P A 1
H62B H 0.828620 0.234957 0.195577 0.070 Uiso 0.5 1 calc R U P A 1
O63A O 0.9903(16) 0.2930(6) 0.2329(12) 0.060(3) Uiso 0.5 1 d D . P A 1
C64A C 1.061(3) 0.2726(9) 0.1410(19) 0.071(6) Uiso 0.5 1 d D . P A 1
H64A H 0.984286 0.254235 0.074527 0.085 Uiso 0.5 1 calc R U P A 1
H64B H 1.141879 0.245932 0.178602 0.085 Uiso 0.5 1 calc R U P A 1
C65A C 1.130(2) 0.3211(9) 0.090(2) 0.061(5) Uiso 0.5 1 d D . P A 1
H65A H 1.177809 0.307899 0.028902 0.092 Uiso 0.5 1 calc R U P A 1
H65B H 1.050140 0.347196 0.052282 0.092 Uiso 0.5 1 calc R U P A 1
H65C H 1.207256 0.338918 0.156042 0.092 Uiso 0.5 1 calc R U P A 1
C61B C 0.904(2) 0.2497(8) 0.3182(18) 0.054(5) Uiso 0.5 1 d D . P B 2
H61D H 0.856721 0.213750 0.316623 0.080 Uiso 0.5 1 calc R U P B 2
H61E H 0.984173 0.254157 0.394809 0.080 Uiso 0.5 1 calc R U P B 2
H61F H 0.826665 0.278001 0.311458 0.080 Uiso 0.5 1 calc R U P B 2
C62B C 0.972(2) 0.2545(8) 0.2109(18) 0.061(5) Uiso 0.5 1 d D . P B 2
H62C H 1.049090 0.225560 0.217029 0.073 Uiso 0.5 1 calc R U P B 2
H62D H 0.891304 0.249446 0.133531 0.073 Uiso 0.5 1 calc R U P B 2
O63B O 1.0429(12) 0.3076(5) 0.2113(10) 0.041(2) Uiso 0.5 1 d D . P B 2
C64B C 1.1493(19) 0.3104(9) 0.1398(16) 0.051(4) Uiso 0.5 1 d D . P B 2
H64C H 1.216050 0.277937 0.156436 0.061 Uiso 0.5 1 calc R U P B 2
H64D H 1.213862 0.343119 0.163062 0.061 Uiso 0.5 1 calc R U P B 2
C65B C 1.063(2) 0.3128(9) 0.0015(15) 0.059(5) Uiso 0.5 1 d D . P B 2
H65D H 1.136204 0.314670 -0.045596 0.088 Uiso 0.5 1 calc R U P B 2
H65E H 0.999929 0.280140 -0.021641 0.088 Uiso 0.5 1 calc R U P B 2
H65F H 0.997744 0.345203 -0.015026 0.088 Uiso 0.5 1 calc R U P B 2
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'
S S 0.3331 0.5567 '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 N9 80.4(2) . . ?
N2 Fe1 N17 79.8(2) . . ?
N2 Fe1 N24 175.2(2) . . ?
N2 Fe1 N31 96.1(2) . . ?
N2 Fe1 N40 103.7(2) . . ?
N9 Fe1 N17 160.1(2) . . ?
N24 Fe1 N9 96.3(2) . . ?
N24 Fe1 N17 103.5(2) . . ?
N24 Fe1 N31 80.3(2) . . ?
N24 Fe1 N40 79.9(2) . . ?
N31 Fe1 N9 90.7(2) . . ?
N31 Fe1 N17 93.2(2) . . ?
N40 Fe1 N9 93.3(2) . . ?
N40 Fe1 N17 89.7(2) . . ?
N40 Fe1 N31 160.2(2) . . ?
C3 N2 Fe1 118.4(5) . . ?
C7 N2 Fe1 120.4(5) . . ?
C7 N2 C3 120.6(6) . . ?
N2 C3 C4 120.5(7) . . ?
N2 C3 C8 110.1(6) . . ?
C4 C3 C8 129.4(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(7) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.1(7) . . ?
C7 C6 H6 121.0 . . ?
N2 C7 C6 121.2(6) . . ?
N2 C7 C16 108.8(6) . . ?
C6 C7 C16 129.8(7) . . ?
C3 C8 S12 125.2(5) . . ?
N9 C8 C3 117.0(5) . . ?
N9 C8 S12 117.8(5) . . ?
C8 N9 Fe1 112.7(4) . . ?
C8 N9 C10 113.3(5) . . ?
C10 N9 Fe1 134.0(4) . . ?
N9 C10 H10 108.4 . . ?
N9 C10 C11 106.8(5) . . ?
N9 C10 C13 110.8(5) . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C13 113.9(6) . . ?
C13 C10 H10 108.4 . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
C10 C11 S12 107.6(5) . . ?
H11A C11 H11B 108.5 . . ?
S12 C11 H11A 110.2 . . ?
S12 C11 H11B 110.2 . . ?
C8 S12 C11 88.9(3) . . ?
C10 C13 H13 106.4 . . ?
C14 C13 C10 114.9(6) . . ?
C14 C13 H13 106.4 . . ?
C15 C13 C10 110.6(6) . . ?
C15 C13 H13 106.4 . . ?
C15 C13 C14 111.6(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 S20 125.1(5) . . ?
N17 C16 C7 116.9(6) . . ?
N17 C16 S20 118.0(5) . . ?
C16 N17 Fe1 113.5(4) . . ?
C16 N17 C18 114.5(6) . . ?
C18 N17 Fe1 131.9(5) . . ?
N17 C18 H18 108.9 . . ?
N17 C18 C19 106.9(6) . . ?
N17 C18 C21 109.8(5) . . ?
C19 C18 H18 108.9 . . ?
C21 C18 H18 108.9 . . ?
C21 C18 C19 113.4(6) . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C18 C19 S20 107.8(4) . . ?
H19A C19 H19B 108.5 . . ?
S20 C19 H19A 110.1 . . ?
S20 C19 H19B 110.1 . . ?
C16 S20 C19 89.3(3) . . ?
C18 C21 H21 106.9 . . ?
C22 C21 C18 113.1(6) . . ?
C22 C21 H21 106.9 . . ?
C23 C21 C18 110.2(6) . . ?
C23 C21 H21 106.9 . . ?
C23 C21 C22 112.5(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 N24 Fe1 120.1(4) . . ?
C29 N24 Fe1 120.1(4) . . ?
C29 N24 C25 119.5(6) . . ?
N24 C25 C26 122.0(6) . . ?
N24 C25 C30 108.4(6) . . ?
C26 C25 C30 129.6(6) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.3(7) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.5(7) . . ?
C29 C28 H28 120.8 . . ?
N24 C29 C28 121.7(6) . . ?
N24 C29 C39 108.4(5) . . ?
C28 C29 C39 129.9(6) . . ?
N31 C30 C25 118.2(6) . . ?
N31 C30 N38 112.8(6) . . ?
N38 C30 C25 128.9(6) . . ?
C30 N31 Fe1 112.8(4) . . ?
C30 N31 C32 105.9(5) . . ?
C32 N31 Fe1 140.9(5) . . ?
N31 C32 C33 132.0(6) . . ?
N31 C32 C37 108.7(6) . . ?
C37 C32 C33 119.3(6) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 C32 118.2(7) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.9(8) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.9(7) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 121.6 . . ?
C35 C36 C37 116.7(7) . . ?
C37 C36 H36 121.6 . . ?
C36 C37 C32 122.9(7) . . ?
C36 C37 N38 131.0(7) . . ?
N38 C37 C32 106.1(6) . . ?
C30 N38 C37 106.5(6) . . ?
C30 N38 H38 126.7 . . ?
C37 N38 H38 126.7 . . ?
N40 C39 C29 118.1(6) . . ?
N40 C39 N47 111.8(6) . . ?
N47 C39 C29 129.9(6) . . ?
C39 N40 Fe1 113.1(4) . . ?
C39 N40 C41 106.9(5) . . ?
C41 N40 Fe1 139.4(5) . . ?
N40 C41 C42 131.9(6) . . ?
N40 C41 C46 107.6(6) . . ?
C42 C41 C46 120.5(6) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 C41 118.2(7) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(8) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(7) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 H45 121.7 . . ?
C44 C45 C46 116.6(7) . . ?
C46 C45 H45 121.7 . . ?
C45 C46 C41 121.7(7) . . ?
N47 C46 C41 106.2(6) . . ?
N47 C46 C45 131.9(7) . . ?
C39 N47 C46 107.4(6) . . ?
C39 N47 H47 126.3 . . ?
C46 N47 H47 126.3 . . ?
O49 Cl48 O50 109.3(4) . . ?
O49 Cl48 O51 110.3(4) . . ?
O50 Cl48 O51 108.4(4) . . ?
O52 Cl48 O49 109.7(4) . . ?
O52 Cl48 O50 109.4(5) . . ?
O52 Cl48 O51 109.7(4) . . ?
O55 Cl53 O54 108.7(4) . . ?
O56 Cl53 O54 108.3(4) . . ?
O56 Cl53 O55 111.6(4) . . ?
O57 Cl53 O54 109.8(6) . . ?
O57 Cl53 O55 110.3(5) . . ?
O57 Cl53 O56 108.0(6) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
N60 C59 C58 179.8(16) . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C62A C61A H61A 109.5 . . ?
C62A C61A H61B 109.5 . . ?
C62A C61A H61C 109.5 . . ?
C61A C62A H62A 110.2 . . ?
C61A C62A H62B 110.2 . . ?
H62A C62A H62B 108.5 . . ?
O63A C62A C61A 107.5(15) . . ?
O63A C62A H62A 110.2 . . ?
O63A C62A H62B 110.2 . . ?
C62A O63A C64A 107.9(14) . . ?
O63A C64A H64A 109.9 . . ?
O63A C64A H64B 109.9 . . ?
O63A C64A C65A 109.0(16) . . ?
H64A C64A H64B 108.3 . . ?
C65A C64A H64A 109.9 . . ?
C65A C64A H64B 109.9 . . ?
C64A C65A H65A 109.5 . . ?
C64A C65A H65B 109.5 . . ?
C64A C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C62B C61B H61D 109.5 . . ?
C62B C61B H61E 109.5 . . ?
C62B C61B H61F 109.5 . . ?
C61B C62B H62C 109.5 . . ?
C61B C62B H62D 109.5 . . ?
H62C C62B H62D 108.1 . . ?
O63B C62B C61B 110.5(15) . . ?
O63B C62B H62C 109.5 . . ?
O63B C62B H62D 109.5 . . ?
C64B O63B C62B 114.4(13) . . ?
O63B C64B H64C 109.6 . . ?
O63B C64B H64D 109.6 . . ?
O63B C64B C65B 110.5(13) . . ?
H64C C64B H64D 108.1 . . ?
C65B C64B H64C 109.6 . . ?
C65B C64B H64D 109.6 . . ?
C64B C65B H65D 109.5 . . ?
C64B C65B H65E 109.5 . . ?
C64B C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 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 1.881(5) . ?
Fe1 N9 1.995(5) . ?
Fe1 N17 2.001(6) . ?
Fe1 N24 1.913(5) . ?
Fe1 N31 1.992(5) . ?
Fe1 N40 1.983(5) . ?
N2 C3 1.359(8) . ?
N2 C7 1.344(9) . ?
C3 C4 1.394(10) . ?
C3 C8 1.441(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(11) . ?
C7 C16 1.465(9) . ?
C8 N9 1.305(8) . ?
C8 S12 1.741(6) . ?
N9 C10 1.478(9) . ?
C10 H10 0.9800 . ?
C10 C11 1.531(9) . ?
C10 C13 1.538(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 S12 1.824(8) . ?
C13 H13 0.9800 . ?
C13 C14 1.528(11) . ?
C13 C15 1.514(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N17 1.292(9) . ?
C16 S20 1.742(7) . ?
N17 C18 1.473(8) . ?
C18 H18 0.9800 . ?
C18 C19 1.552(10) . ?
C18 C21 1.547(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 S20 1.823(8) . ?
C21 H21 0.9800 . ?
C21 C22 1.525(11) . ?
C21 C23 1.520(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N24 C25 1.359(8) . ?
N24 C29 1.353(8) . ?
C25 C26 1.371(10) . ?
C25 C30 1.456(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.408(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(10) . ?
C29 C39 1.447(10) . ?
C30 N31 1.334(9) . ?
C30 N38 1.346(8) . ?
N31 C32 1.380(8) . ?
C32 C33 1.408(10) . ?
C32 C37 1.403(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.406(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(10) . ?
C37 N38 1.393(9) . ?
N38 H38 0.8600 . ?
C39 N40 1.328(9) . ?
C39 N47 1.349(8) . ?
N40 C41 1.379(8) . ?
C41 C42 1.390(10) . ?
C41 C46 1.414(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.412(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.398(9) . ?
C46 N47 1.375(9) . ?
N47 H47 0.8600 . ?
Cl48 O49 1.434(6) . ?
Cl48 O50 1.440(7) . ?
Cl48 O51 1.440(6) . ?
Cl48 O52 1.422(6) . ?
Cl53 O54 1.446(6) . ?
Cl53 O55 1.433(6) . ?
Cl53 O56 1.419(6) . ?
Cl53 O57 1.418(8) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C59 1.444(16) . ?
C59 N60 1.149(15) . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
C61A C62A 1.53(2) . ?
C62A H62A 0.9700 . ?
C62A H62B 0.9700 . ?
C62A O63A 1.415(19) . ?
O63A C64A 1.449(19) . ?
C64A H64A 0.9700 . ?
C64A H64B 0.9700 . ?
C64A C65A 1.51(2) . ?
C65A H65A 0.9600 . ?
C65A H65B 0.9600 . ?
C65A H65C 0.9600 . ?
C61B H61D 0.9600 . ?
C61B H61E 0.9600 . ?
C61B H61F 0.9600 . ?
C61B C62B 1.51(2) . ?
C62B H62C 0.9700 . ?
C62B H62D 0.9700 . ?
C62B O63B 1.427(18) . ?
O63B C64B 1.418(17) . ?
C64B H64C 0.9700 . ?
C64B H64D 0.9700 . ?
C64B C65B 1.529(19) . ?
C65B H65D 0.9600 . ?
C65B H65E 0.9600 . ?
C65B H65F 0.9600 . ?
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
_geom_hbond_publ_flag
N38 H38 O63A 0.86 1.99 2.806(16) 157.9 . yes
N38 H38 O63B 0.86 1.90 2.758(12) 176.3 . yes
N47 H47 O54 0.86 1.99 2.819(9) 162.4 . yes
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
_geom_torsion_publ_flag
Fe1 N2 C3 C4 -169.9(5) . . . . ?
Fe1 N2 C3 C8 8.3(7) . . . . ?
Fe1 N2 C7 C6 171.0(5) . . . . ?
Fe1 N2 C7 C16 -4.4(7) . . . . ?
Fe1 N9 C10 C11 -157.0(5) . . . . ?
Fe1 N9 C10 C13 78.4(7) . . . . ?
Fe1 N17 C18 C19 -162.1(5) . . . . ?
Fe1 N17 C18 C21 74.5(7) . . . . ?
Fe1 N24 C25 C26 -175.8(5) . . . . ?
Fe1 N24 C25 C30 4.6(7) . . . . ?
Fe1 N24 C29 C28 176.0(5) . . . . ?
Fe1 N24 C29 C39 -3.9(6) . . . . ?
Fe1 N31 C32 C33 -8.2(12) . . . . ?
Fe1 N31 C32 C37 171.6(5) . . . . ?
Fe1 N40 C41 C42 -13.4(11) . . . . ?
Fe1 N40 C41 C46 168.0(5) . . . . ?
N2 C3 C4 C5 -1.5(11) . . . . ?
N2 C3 C8 N9 0.9(9) . . . . ?
N2 C3 C8 S12 -178.8(5) . . . . ?
N2 C7 C16 N17 8.4(8) . . . . ?
N2 C7 C16 S20 -173.4(5) . . . . ?
C3 N2 C7 C6 -0.1(10) . . . . ?
C3 N2 C7 C16 -175.4(6) . . . . ?
C3 C4 C5 C6 0.4(12) . . . . ?
C3 C8 N9 Fe1 -8.9(7) . . . . ?
C3 C8 N9 C10 172.7(6) . . . . ?
C3 C8 S12 C11 172.9(6) . . . . ?
C4 C3 C8 N9 179.0(7) . . . . ?
C4 C3 C8 S12 -0.8(11) . . . . ?
C4 C5 C6 C7 0.7(12) . . . . ?
C5 C6 C7 N2 -0.9(11) . . . . ?
C5 C6 C7 C16 173.3(7) . . . . ?
C6 C7 C16 N17 -166.4(7) . . . . ?
C6 C7 C16 S20 11.8(11) . . . . ?
C7 N2 C3 C4 1.3(10) . . . . ?
C7 N2 C3 C8 179.5(6) . . . . ?
C7 C16 N17 Fe1 -8.5(7) . . . . ?
C7 C16 N17 C18 172.9(5) . . . . ?
C7 C16 S20 C19 175.8(6) . . . . ?
C8 C3 C4 C5 -179.3(7) . . . . ?
C8 N9 C10 C11 21.0(8) . . . . ?
C8 N9 C10 C13 -103.6(6) . . . . ?
N9 Fe1 N2 C3 -10.3(5) . . . . ?
N9 Fe1 N2 C7 178.4(5) . . . . ?
N9 C8 S12 C11 -6.9(6) . . . . ?
N9 C10 C11 S12 -24.6(7) . . . . ?
N9 C10 C13 C14 64.1(7) . . . . ?
N9 C10 C13 C15 -168.4(6) . . . . ?
C10 C11 S12 C8 18.1(5) . . . . ?
C11 C10 C13 C14 -56.3(8) . . . . ?
C11 C10 C13 C15 71.2(8) . . . . ?
S12 C8 N9 Fe1 170.9(3) . . . . ?
S12 C8 N9 C10 -7.5(7) . . . . ?
C13 C10 C11 S12 98.0(6) . . . . ?
C16 N17 C18 C19 16.2(8) . . . . ?
C16 N17 C18 C21 -107.2(6) . . . . ?
N17 Fe1 N2 C3 171.5(5) . . . . ?
N17 Fe1 N2 C7 0.3(5) . . . . ?
N17 C16 S20 C19 -6.0(6) . . . . ?
N17 C18 C19 S20 -19.3(7) . . . . ?
N17 C18 C21 C22 61.4(7) . . . . ?
N17 C18 C21 C23 -171.7(6) . . . . ?
C18 C19 S20 C16 14.4(5) . . . . ?
C19 C18 C21 C22 -58.1(7) . . . . ?
C19 C18 C21 C23 68.8(8) . . . . ?
S20 C16 N17 Fe1 173.2(3) . . . . ?
S20 C16 N17 C18 -5.5(7) . . . . ?
C21 C18 C19 S20 101.9(6) . . . . ?
N24 C25 C26 C27 1.0(10) . . . . ?
N24 C25 C30 N31 -4.4(8) . . . . ?
N24 C25 C30 N38 172.2(6) . . . . ?
N24 C29 C39 N40 -0.5(8) . . . . ?
N24 C29 C39 N47 174.0(6) . . . . ?
C25 N24 C29 C28 2.0(9) . . . . ?
C25 N24 C29 C39 -177.9(5) . . . . ?
C25 C26 C27 C28 -0.4(11) . . . . ?
C25 C30 N31 Fe1 2.3(7) . . . . ?
C25 C30 N31 C32 177.0(6) . . . . ?
C25 C30 N38 C37 -175.9(6) . . . . ?
C26 C25 C30 N31 176.1(7) . . . . ?
C26 C25 C30 N38 -7.3(12) . . . . ?
C26 C27 C28 C29 0.7(10) . . . . ?
C27 C28 C29 N24 -1.5(10) . . . . ?
C27 C28 C29 C39 178.4(6) . . . . ?
C28 C29 C39 N40 179.6(6) . . . . ?
C28 C29 C39 N47 -5.9(11) . . . . ?
C29 N24 C25 C26 -1.8(9) . . . . ?
C29 N24 C25 C30 178.7(5) . . . . ?
C29 C39 N40 Fe1 4.2(7) . . . . ?
C29 C39 N40 C41 177.4(5) . . . . ?
C29 C39 N47 C46 -175.5(6) . . . . ?
C30 C25 C26 C27 -179.5(7) . . . . ?
C30 N31 C32 C33 179.5(7) . . . . ?
C30 N31 C32 C37 -0.6(7) . . . . ?
N31 Fe1 N2 C3 79.3(5) . . . . ?
N31 Fe1 N2 C7 -91.9(5) . . . . ?
N31 C30 N38 C37 0.8(7) . . . . ?
N31 C32 C33 C34 178.7(7) . . . . ?
N31 C32 C37 C36 -178.1(6) . . . . ?
N31 C32 C37 N38 1.1(7) . . . . ?
C32 C33 C34 C35 -0.3(11) . . . . ?
C32 C37 N38 C30 -1.1(7) . . . . ?
C33 C32 C37 C36 1.7(10) . . . . ?
C33 C32 C37 N38 -179.0(6) . . . . ?
C33 C34 C35 C36 1.4(12) . . . . ?
C34 C35 C36 C37 -0.8(12) . . . . ?
C35 C36 C37 C32 -0.7(10) . . . . ?
C35 C36 C37 N38 -179.7(7) . . . . ?
C36 C37 N38 C30 178.0(7) . . . . ?
C37 C32 C33 C34 -1.1(10) . . . . ?
N38 C30 N31 Fe1 -174.8(4) . . . . ?
N38 C30 N31 C32 -0.1(7) . . . . ?
C39 N40 C41 C42 176.3(6) . . . . ?
C39 N40 C41 C46 -2.3(6) . . . . ?
N40 Fe1 N2 C3 -101.4(5) . . . . ?
N40 Fe1 N2 C7 87.4(5) . . . . ?
N40 C39 N47 C46 -0.7(7) . . . . ?
N40 C41 C42 C43 -177.0(6) . . . . ?
N40 C41 C46 C45 178.6(6) . . . . ?
N40 C41 C46 N47 1.9(6) . . . . ?
C41 C42 C43 C44 -2.5(10) . . . . ?
C41 C46 N47 C39 -0.8(7) . . . . ?
C42 C41 C46 C45 -0.2(9) . . . . ?
C42 C41 C46 N47 -176.9(5) . . . . ?
C42 C43 C44 C45 2.3(11) . . . . ?
C43 C44 C45 C46 -0.9(10) . . . . ?
C44 C45 C46 C41 -0.1(9) . . . . ?
C44 C45 C46 N47 175.7(7) . . . . ?
C45 C46 N47 C39 -177.0(7) . . . . ?
C46 C41 C42 C43 1.5(9) . . . . ?
N47 C39 N40 Fe1 -171.3(4) . . . . ?
N47 C39 N40 C41 1.9(7) . . . . ?
C61A C62A O63A C64A 179.0(17) . . . . ?
C62A O63A C64A C65A 172.3(18) . . . . ?
C61B C62B O63B C64B 161.7(15) . . . . ?
C62B O63B C64B C65B 76(2) . . . . ?
