#------------------------------------------------------------------------------
#$Date: 2020-04-23 23:38:31 +0300 (Thu, 23 Apr 2020) $
#$Revision: 251111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/82/4038295.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_4038295
loop_
_publ_author_name
'Blasius, Clemens'
'Ren, Bing-Tao'
'Bürgy, David'
'Liu, Yan-Kai'
'Li, Bin'
'Michalsky, Ina'
'Wadepohl, Hubert'
'Deng, Qing-Hai'
'Gade, Lutz H.'
_publ_section_title
;
 Expanding the Boxmi Ligand Family: Synthesis and Application of New NON
 and NSN Ligands.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00751
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H30 Cl2 Fe N2 O3'
_chemical_formula_sum            'C24 H30 Cl2 Fe N2 O3'
_chemical_formula_weight         521.25
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_cbl21
_audit_creation_date             2019-03-12
_audit_creation_method
;
encif (version 1.112)

encifer (version_id = 270009.64)

Olex2 1.3
(compiled 2019.11.22 svn.r41b7951 for OlexSys, GUI svn.r6003)
;
_audit_update_record
'19.02.2020 10:56:02 CET UTC+01:00  encif 1.112'
_cell_angle_alpha                90
_cell_angle_beta                 96.7465(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2186(2)
_cell_length_b                   13.2909(2)
_cell_length_c                   14.0998(3)
_cell_measurement_reflns_used    13872
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      32.8370
_cell_measurement_theta_min      2.8870
_cell_volume                     2460.00(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_publication_material
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -38.00  53.00   0.50   15.00    --   31.15 -57.00-180.00  182
  2  ω      1.00 101.00   0.50   15.00    --   31.15  77.00-180.00  200
  3  ω    -20.00  73.00   0.50   15.00    --   31.15 -99.00  60.00  186
  4  ω    -41.00  57.00   0.50   15.00    --   31.15 -38.00 -90.00  196
  5  ω      1.00 101.00   0.50   15.00    --   31.15  77.00 -60.00  200
  6  ω      1.00 101.00   0.50   15.00    --   31.15  77.00  60.00  200
  7  ω      0.00  87.00   0.50   15.00    --   31.15-123.00 -35.00  174
  8  ω     11.00 100.00   0.50   15.00    --   31.15  57.00-120.00  178
  9  ω      6.00 104.00   0.50   15.00    --   31.15  38.00  60.00  196
 10  ω     11.00 100.00   0.50   15.00    --   31.15  57.00 150.00  178
 11  ω    -38.00  53.00   0.50   15.00    --   31.15 -57.00  90.00  182
 12  ω      1.00  77.00   0.50   15.00    --   31.15  77.00 -30.00  152
 13  ω    -20.00  73.00   0.50   15.00    --   31.15 -99.00-180.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060683000
_diffrn_orient_matrix_UB_12      -0.0059582000
_diffrn_orient_matrix_UB_13      0.0503334000
_diffrn_orient_matrix_UB_21      -0.0331672000
_diffrn_orient_matrix_UB_22      0.0413078000
_diffrn_orient_matrix_UB_23      0.0042707000
_diffrn_orient_matrix_UB_31      -0.0422135000
_diffrn_orient_matrix_UB_32      -0.0332780000
_diffrn_orient_matrix_UB_33      -0.0037327000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41710
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.197
_diffrn_reflns_theta_min         2.518
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 3671 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         9718
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0348
_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)+(0.0236P)²+0.7243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                8696
_reflns_number_total             9718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00751_si_002.cif
_cod_data_source_block           ga_cbl21
_cod_original_cell_volume        2460.01(7)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4038295
_audit_block_refno               3299
_audit_block_usercomment         'cbgl02, plate, light bronze'
_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   0.919
_shelx_estimated_absorpt_t_min   0.919
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_shelxl_version_number           2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C13(H13)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.153
_oxdiff_exptl_absorpt_empirical_full_min 0.918
_cell_oxdiff_length_a            13.2202(3)
_cell_oxdiff_length_b            13.2881(3)
_cell_oxdiff_length_c            14.1010(3)
_cell_oxdiff_angle_alpha         90.0189(16)
_cell_oxdiff_angle_beta          96.7438(19)
_cell_oxdiff_angle_gamma         89.9694(18)
_cell_oxdiff_volume              2460.01(9)
_cell_oxdiff_measurement_reflns_used 13872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
Fe Fe -0.26211(2) -0.24097(2) -0.25841(2) 0.01431(6) Uani 1 1 d . . . . .
Cl1 Cl -0.19274(5) -0.10241(4) -0.33062(4) 0.02382(12) Uani 1 1 d . . . . .
Cl2 Cl -0.12944(4) -0.33145(4) -0.18134(4) 0.02198(11) Uani 1 1 d . . . . .
O1 O -0.38574(13) -0.46165(12) -0.46105(11) 0.0208(3) Uani 1 1 d . . . . .
O2 O -0.36433(12) -0.36055(11) -0.17888(10) 0.0148(3) Uani 1 1 d . . . . .
O3 O -0.40109(12) -0.08880(12) -0.04590(11) 0.0187(3) Uani 1 1 d . . . . .
N1 N -0.32297(13) -0.33034(14) -0.37245(12) 0.0154(3) Uani 1 1 d . . . . .
N2 N -0.35857(14) -0.15408(13) -0.18300(13) 0.0148(3) Uani 1 1 d . . . . .
C1 C -0.30644(17) -0.30481(17) -0.47259(14) 0.0170(4) Uani 1 1 d . . . . .
H1 H -0.332940 -0.235752 -0.489064 0.020 Uiso 1 1 calc R U . . .
C2 C -0.37143(18) -0.38311(18) -0.53055(15) 0.0208(4) Uani 1 1 d . . . . .
H2A H -0.437599 -0.354186 -0.557641 0.025 Uiso 1 1 calc R U . . .
H2B H -0.335835 -0.409727 -0.583215 0.025 Uiso 1 1 calc R U . . .
C3 C -0.36043(16) -0.41997(16) -0.37459(15) 0.0156(4) Uani 1 1 d . . . . .
C4 C -0.37348(17) -0.48767(16) -0.29645(15) 0.0170(4) Uani 1 1 d . . . . .
H4 H -0.386007 -0.556482 -0.311854 0.020 Uiso 1 1 calc R U . . .
C5 C -0.36939(16) -0.46155(16) -0.20431(15) 0.0145(4) Uani 1 1 d . . . . .
C6 C -0.37094(16) -0.52009(16) -0.11740(15) 0.0153(4) Uani 1 1 d . . . . .
C7 C -0.37659(16) -0.62398(16) -0.10388(16) 0.0175(4) Uani 1 1 d . . . . .
C8 C -0.37756(17) -0.65457(17) -0.00953(16) 0.0193(4) Uani 1 1 d . . . . .
H8 H -0.380346 -0.724523 0.003750 0.023 Uiso 1 1 calc R U . . .
C9 C -0.37465(16) -0.58721(17) 0.06587(16) 0.0188(4) Uani 1 1 d . . . . .
H9 H -0.377014 -0.612740 0.128501 0.023 Uiso 1 1 calc R U . . .
C10 C -0.36841(16) -0.48407(17) 0.05331(15) 0.0166(4) Uani 1 1 d . . . . .
C11 C -0.36555(15) -0.45224(16) -0.04125(15) 0.0149(4) Uani 1 1 d . . . . .
C12 C -0.36167(16) -0.35164(16) -0.08045(14) 0.0145(4) Uani 1 1 d . . . . .
C13 C -0.36107(16) -0.26014(16) -0.04085(14) 0.0163(4) Uani 1 1 d . . . . .
H13 H -0.353724 -0.255893 0.026872 0.020 Uiso 1 1 calc R U . . .
C14 C -0.37082(16) -0.16804(16) -0.09419(15) 0.0155(4) Uani 1 1 d . . . . .
C15 C -0.40618(18) -0.00380(17) -0.11138(16) 0.0192(4) Uani 1 1 d . . . . .
H15A H -0.348667 0.043055 -0.094453 0.023 Uiso 1 1 calc R U . . .
H15B H -0.471024 0.033365 -0.110881 0.023 Uiso 1 1 calc R U . . .
C16 C -0.39950(17) -0.05245(16) -0.20893(15) 0.0166(4) Uani 1 1 d . . . . .
H16 H -0.349988 -0.014531 -0.243818 0.020 Uiso 1 1 calc R U . . .
C17 C -0.50251(18) -0.06059(17) -0.27163(16) 0.0196(4) Uani 1 1 d . . . . .
H17 H -0.526907 0.009531 -0.286363 0.024 Uiso 1 1 calc R U . . .
C18 C -0.4903(2) -0.1115(2) -0.36658(17) 0.0263(5) Uani 1 1 d . . . . .
H18A H -0.436451 -0.077720 -0.396670 0.039 Uiso 1 1 calc R U . . .
H18B H -0.554629 -0.107271 -0.408747 0.039 Uiso 1 1 calc R U . . .
H18C H -0.472094 -0.182363 -0.355303 0.039 Uiso 1 1 calc R U . . .
C19 C -0.58422(18) -0.1135(2) -0.22195(18) 0.0274(5) Uani 1 1 d . . . . .
H19A H -0.564018 -0.183458 -0.208649 0.041 Uiso 1 1 calc R U . . .
H19B H -0.649093 -0.111942 -0.263453 0.041 Uiso 1 1 calc R U . . .
H19C H -0.592015 -0.078905 -0.161833 0.041 Uiso 1 1 calc R U . . .
C20 C -0.19260(18) -0.31061(18) -0.48435(16) 0.0209(4) Uani 1 1 d . . . . .
H20 H -0.155321 -0.265434 -0.435395 0.025 Uiso 1 1 calc R U . . .
C21 C -0.15015(19) -0.4166(2) -0.46757(19) 0.0283(5) Uani 1 1 d . . . . .
H21A H -0.161500 -0.439194 -0.403527 0.042 Uiso 1 1 calc R U . . .
H21B H -0.076930 -0.416276 -0.473056 0.042 Uiso 1 1 calc R U . . .
H21C H -0.184731 -0.462322 -0.515352 0.042 Uiso 1 1 calc R U . . .
C22 C -0.1748(2) -0.2712(2) -0.58270(19) 0.0370(7) Uani 1 1 d . . . . .
H22A H -0.210148 -0.314577 -0.632170 0.055 Uiso 1 1 calc R U . . .
H22B H -0.101634 -0.271290 -0.588425 0.055 Uiso 1 1 calc R U . . .
H22C H -0.201215 -0.202448 -0.590672 0.055 Uiso 1 1 calc R U . . .
C23 C -0.3836(2) -0.69916(17) -0.18360(17) 0.0241(5) Uani 1 1 d . . . . .
H23A H -0.445378 -0.686476 -0.227561 0.036 Uiso 1 1 calc R U . . .
H23B H -0.386334 -0.767221 -0.157281 0.036 Uiso 1 1 calc R U . . .
H23C H -0.323715 -0.692945 -0.218072 0.036 Uiso 1 1 calc R U . . .
C24 C -0.36605(19) -0.41327(18) 0.13689(16) 0.0217(4) Uani 1 1 d . . . . .
H24A H -0.425863 -0.369204 0.128186 0.033 Uiso 1 1 calc R U . . .
H24B H -0.303996 -0.372386 0.141017 0.033 Uiso 1 1 calc R U . . .
H24C H -0.366763 -0.452148 0.195866 0.033 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -14 0 0.0568
-6 18 -1 0.0947
13 13 0 0.0728
1 -1 -20 0.0145
-2 1 20 0.0189
-13 -13 0 0.0514
-18 5 0 0.0830
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
Cl2 Fe Cl1 107.56(2) . . ?
N1 Fe Cl1 104.36(5) . . ?
N1 Fe Cl2 105.74(5) . . ?
N1 Fe N2 120.14(7) . . ?
N2 Fe Cl1 94.57(5) . . ?
N2 Fe Cl2 121.65(5) . . ?
C3 O1 C2 106.01(17) . . ?
C5 O2 C12 109.57(16) . . ?
C14 O3 C15 106.37(16) . . ?
C1 N1 Fe 120.95(14) . . ?
C3 N1 Fe 131.10(15) . . ?
C3 N1 C1 106.64(17) . . ?
C14 N2 Fe 124.29(15) . . ?
C14 N2 C16 106.56(18) . . ?
C16 N2 Fe 126.95(14) . . ?
N1 C1 H1 110.0 . . ?
N1 C1 C2 102.47(17) . . ?
N1 C1 C20 110.18(17) . . ?
C2 C1 H1 110.0 . . ?
C2 C1 C20 113.93(19) . . ?
C20 C1 H1 110.0 . . ?
O1 C2 C1 103.75(16) . . ?
O1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
O1 C3 C4 113.23(19) . . ?
N1 C3 O1 117.12(19) . . ?
N1 C3 C4 129.5(2) . . ?
C3 C4 H4 117.2 . . ?
C5 C4 C3 125.6(2) . . ?
C5 C4 H4 117.2 . . ?
O2 C5 C6 107.74(17) . . ?
C4 C5 O2 119.74(19) . . ?
C4 C5 C6 132.5(2) . . ?
C7 C6 C5 130.6(2) . . ?
C7 C6 C11 122.12(19) . . ?
C11 C6 C5 107.32(18) . . ?
C6 C7 C23 123.8(2) . . ?
C8 C7 C6 115.2(2) . . ?
C8 C7 C23 121.0(2) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.8(2) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.5(2) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 115.3(2) . . ?
C9 C10 C24 120.95(19) . . ?
C11 C10 C24 123.7(2) . . ?
C6 C11 C10 122.1(2) . . ?
C6 C11 C12 107.64(17) . . ?
C10 C11 C12 130.2(2) . . ?
O2 C12 C11 107.72(17) . . ?
C13 C12 O2 119.52(18) . . ?
C13 C12 C11 132.67(19) . . ?
C12 C13 H13 117.9 . . ?
C12 C13 C14 124.13(19) . . ?
C14 C13 H13 117.9 . . ?
O3 C14 C13 114.70(18) . . ?
N2 C14 O3 117.22(19) . . ?
N2 C14 C13 128.0(2) . . ?
O3 C15 H15A 111.0 . . ?
O3 C15 H15B 111.0 . . ?
O3 C15 C16 103.80(16) . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
N2 C16 C15 102.76(17) . . ?
N2 C16 H16 109.8 . . ?
N2 C16 C17 110.49(18) . . ?
C15 C16 H16 109.8 . . ?
C15 C16 C17 113.91(19) . . ?
C17 C16 H16 109.8 . . ?
C16 C17 H17 107.2 . . ?
C18 C17 C16 110.99(19) . . ?
C18 C17 H17 107.2 . . ?
C18 C17 C19 110.6(2) . . ?
C19 C17 C16 113.28(19) . . ?
C19 C17 H17 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 H20 107.8 . . ?
C21 C20 C1 112.2(2) . . ?
C21 C20 H20 107.8 . . ?
C21 C20 C22 111.4(2) . . ?
C22 C20 C1 109.8(2) . . ?
C22 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Fe Cl1 2.3427(6) . ?
Fe Cl2 2.2923(6) . ?
Fe N1 2.0832(18) . ?
Fe N2 2.0995(18) . ?
O1 C2 1.459(3) . ?
O1 C3 1.345(3) . ?
O2 C5 1.389(3) . ?
O2 C12 1.389(2) . ?
O3 C14 1.341(3) . ?
O3 C15 1.456(3) . ?
N1 C1 1.493(3) . ?
N1 C3 1.289(3) . ?
N2 C14 1.295(3) . ?
N2 C16 1.485(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(3) . ?
C1 C20 1.535(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.448(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.340(3) . ?
C5 C6 1.454(3) . ?
C6 C7 1.397(3) . ?
C6 C11 1.398(3) . ?
C7 C8 1.393(3) . ?
C7 C23 1.499(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 C11 1.404(3) . ?
C10 C24 1.505(3) . ?
C11 C12 1.450(3) . ?
C12 C13 1.338(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.435(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.532(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.538(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.526(3) . ?
C17 C19 1.526(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.524(3) . ?
C20 C22 1.526(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O2 Fe 2.4423(15) . ?
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
Fe N1 C1 C2 -174.96(13) . . . . ?
Fe N1 C1 C20 63.4(2) . . . . ?
Fe N1 C3 O1 -174.12(14) . . . . ?
Fe N1 C3 C4 0.9(3) . . . . ?
Fe N2 C14 O3 155.20(15) . . . . ?
Fe N2 C14 C13 -28.3(3) . . . . ?
Fe N2 C16 C15 -147.41(15) . . . . ?
Fe N2 C16 C17 90.7(2) . . . . ?
O1 C3 C4 C5 -169.0(2) . . . . ?
O2 C5 C6 C7 179.3(2) . . . . ?
O2 C5 C6 C11 -0.7(2) . . . . ?
O2 C12 C13 C14 4.9(3) . . . . ?
O3 C15 C16 N2 -17.5(2) . . . . ?
O3 C15 C16 C17 102.0(2) . . . . ?
N1 C1 C2 O1 -19.5(2) . . . . ?
N1 C1 C20 C21 63.0(2) . . . . ?
N1 C1 C20 C22 -172.6(2) . . . . ?
N1 C3 C4 C5 15.8(4) . . . . ?
N2 C16 C17 C18 -63.8(2) . . . . ?
N2 C16 C17 C19 61.3(2) . . . . ?
C1 N1 C3 O1 -7.4(2) . . . . ?
C1 N1 C3 C4 167.6(2) . . . . ?
C2 O1 C3 N1 -6.0(3) . . . . ?
C2 O1 C3 C4 178.19(18) . . . . ?
C2 C1 C20 C21 -51.5(3) . . . . ?
C2 C1 C20 C22 72.9(3) . . . . ?
C3 O1 C2 C1 16.1(2) . . . . ?
C3 N1 C1 C2 16.7(2) . . . . ?
C3 N1 C1 C20 -104.9(2) . . . . ?
C3 C4 C5 O2 8.2(3) . . . . ?
C3 C4 C5 C6 -173.2(2) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C4 C5 C6 C11 -179.4(2) . . . . ?
C5 O2 C12 C11 -0.2(2) . . . . ?
C5 O2 C12 C13 -177.17(19) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
C5 C6 C7 C23 -0.7(4) . . . . ?
C5 C6 C11 C10 178.11(19) . . . . ?
C5 C6 C11 C12 0.5(2) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C6 C11 C12 O2 -0.2(2) . . . . ?
C6 C11 C12 C13 176.2(2) . . . . ?
C7 C6 C11 C10 -1.9(3) . . . . ?
C7 C6 C11 C12 -179.4(2) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C10 C24 179.6(2) . . . . ?
C9 C10 C11 C6 1.4(3) . . . . ?
C9 C10 C11 C12 178.3(2) . . . . ?
C10 C11 C12 O2 -177.5(2) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C6 C7 C8 0.7(3) . . . . ?
C11 C6 C7 C23 179.3(2) . . . . ?
C11 C12 C13 C14 -171.2(2) . . . . ?
C12 O2 C5 C4 179.48(19) . . . . ?
C12 O2 C5 C6 0.5(2) . . . . ?
C12 C13 C14 O3 159.5(2) . . . . ?
C12 C13 C14 N2 -17.1(4) . . . . ?
C14 O3 C15 C16 13.2(2) . . . . ?
C14 N2 C16 C15 16.2(2) . . . . ?
C14 N2 C16 C17 -105.7(2) . . . . ?
C15 O3 C14 N2 -3.1(3) . . . . ?
C15 O3 C14 C13 179.93(18) . . . . ?
C15 C16 C17 C18 -178.86(19) . . . . ?
C15 C16 C17 C19 -53.7(3) . . . . ?
C16 N2 C14 O3 -8.9(3) . . . . ?
C16 N2 C14 C13 167.5(2) . . . . ?
C20 C1 C2 O1 99.5(2) . . . . ?
C23 C7 C8 C9 -177.8(2) . . . . ?
C24 C10 C11 C6 -178.1(2) . . . . ?
C24 C10 C11 C12 -1.1(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.7252 -13.5379 0.4934 0.1827 -0.9792 -0.0885
-6.1522 17.6333 -0.6007 -0.1726 0.9299 -0.3249
12.9122 13.4663 -0.3877 -0.0214 0.1263 -0.9918
1.2393 -1.3878 -19.7993 -0.9808 -0.1830 0.0678
-1.5021 1.1776 19.8269 0.9818 0.1831 -0.0498
-13.0163 -13.3633 0.3839 0.0200 -0.1187 0.9927
-17.9359 4.5165 -0.2198 -0.1468 0.7805 0.6077
