#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:04:09 +0300 (Sat, 06 May 2017) $
#$Revision: 196416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/55/1545597.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_1545597
loop_
_publ_author_name
'Pedersen, Anders H.'
'Geoghegan, Blaise L.'
'Nichol, Gary S.'
'Lupton, David W.'
'Murray, Keith S.'
'Martínez-Lillo, José'
'Gass, Ian A.'
'Brechin, Euan K.'
_publ_section_title
;
 Hexahalorhenate(iv) salts of metal oxazolidine nitroxides.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5250
_journal_page_last               5259
_journal_paper_doi               10.1039/c7dt00752c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'Br6 Re, C30 H32 Fe N6 O4'
_chemical_formula_sum            'C30 H32 Br6 Fe N6 O4 Re'
_chemical_formula_weight         1262.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                105.576(5)
_cell_angle_beta                 101.890(5)
_cell_angle_gamma                93.681(4)
_cell_formula_units_Z            1
_cell_length_a                   8.0539(4)
_cell_length_b                   10.6650(6)
_cell_length_c                   11.0535(7)
_cell_measurement_reflns_used    3897
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.8700
_cell_measurement_theta_min      3.3750
_cell_volume                     887.72(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00   38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -57.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -59.00   38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -57.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935   77.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935   57.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega  -16.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935   57.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -99.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -99.0000 -180.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0285498000
_diffrn_orient_matrix_UB_12      -0.0157371000
_diffrn_orient_matrix_UB_13      0.0586380000
_diffrn_orient_matrix_UB_21      0.0859301000
_diffrn_orient_matrix_UB_22      0.0189137000
_diffrn_orient_matrix_UB_23      -0.0003129000
_diffrn_orient_matrix_UB_31      -0.0057629000
_diffrn_orient_matrix_UB_32      0.0651111000
_diffrn_orient_matrix_UB_33      0.0353871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.760
_diffrn_reflns_theta_min         3.077
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.612
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             597
_exptl_crystal_size_max          0.1998
_exptl_crystal_size_mid          0.0864
_exptl_crystal_size_min          0.0305
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0493
_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)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3685
_reflns_number_total             4460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00752c2.cif
_cod_data_source_block           eb16092_refinalized
_cod_depositor_comments
'Adding full bibliography for 1545597--1545607.cif.'
_cod_database_code               1545597
_chemical_oxdiff_formula         'C15 H16 Br6 Fe N3 O2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP349B'
_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 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Re1 Re 0.5000 0.5000 0.5000 0.01023(10) Uani 1 2 d S T P
Br1 Br 0.46393(8) 0.25944(6) 0.38220(6) 0.01589(15) Uani 1 1 d . . .
Br2 Br 0.21879(8) 0.52298(6) 0.36612(6) 0.01582(15) Uani 1 1 d . . .
Br3 Br 0.64869(8) 0.55107(6) 0.33565(6) 0.01694(15) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0098(3) Uani 1 2 d S T P
O1 O 0.2248(5) -0.0346(4) 0.0507(4) 0.0134(9) Uani 1 1 d . . .
O2 O -0.2239(5) 0.1339(4) -0.3282(4) 0.0139(9) Uani 1 1 d . . .
N1 N 0.0813(6) 0.1656(5) -0.0272(5) 0.0106(11) Uani 1 1 d . . .
N2 N -0.0087(6) 0.0887(5) 0.1813(5) 0.0116(11) Uani 1 1 d . . .
N3 N -0.2707(6) 0.0584(5) -0.1629(5) 0.0126(11) Uani 1 1 d . . .
C1 C 0.2068(7) 0.2535(6) 0.0583(6) 0.0129(13) Uani 1 1 d . . .
H1 H 0.2604 0.2349 0.1333 0.016 Uiso 1 1 calc R . .
C2 C 0.2583(8) 0.3695(6) 0.0385(6) 0.0162(14) Uani 1 1 d . . .
H2 H 0.3458 0.4286 0.0991 0.019 Uiso 1 1 calc R . .
C3 C 0.1788(8) 0.3982(6) -0.0729(6) 0.0181(15) Uani 1 1 d . . .
H3 H 0.2131 0.4765 -0.0879 0.022 Uiso 1 1 calc R . .
C4 C 0.0478(8) 0.3095(6) -0.1614(6) 0.0137(13) Uani 1 1 d . . .
H4 H -0.0081 0.3273 -0.2362 0.016 Uiso 1 1 calc R . .
C5 C 0.0023(7) 0.1939(6) -0.1357(6) 0.0117(13) Uani 1 1 d . . .
C6 C -0.0803(7) 0.1996(6) 0.2154(6) 0.0119(12) Uani 1 1 d . . .
H6 H -0.1276 0.2372 0.1516 0.014 Uiso 1 1 calc R . .
C7 C -0.0863(8) 0.2594(6) 0.3412(6) 0.0150(13) Uani 1 1 d . . .
H7 H -0.1391 0.3348 0.3617 0.018 Uiso 1 1 calc R . .
C8 C -0.0126(8) 0.2053(6) 0.4358(6) 0.0175(14) Uani 1 1 d . . .
H8 H -0.0140 0.2444 0.5215 0.021 Uiso 1 1 calc R . .
C9 C 0.0635(7) 0.0928(6) 0.4029(6) 0.0145(13) Uani 1 1 d . . .
H9 H 0.1154 0.0557 0.4659 0.017 Uiso 1 1 calc R . .
C10 C 0.0613(7) 0.0366(6) 0.2756(6) 0.0112(13) Uani 1 1 d . . .
C11 C -0.1379(7) 0.0890(6) -0.2279(6) 0.0111(12) Uani 1 1 d . . .
C12 C -0.4046(8) 0.1310(7) -0.3274(6) 0.0195(14) Uani 1 1 d . . .
H12A H -0.4696 0.0521 -0.3899 0.023 Uiso 1 1 calc R . .
H12B H -0.4489 0.2067 -0.3490 0.023 Uiso 1 1 calc R . .
C13 C -0.4182(8) 0.1332(6) -0.1908(6) 0.0153(13) Uani 1 1 d . . .
C14 C -0.5820(8) 0.0596(6) -0.1873(6) 0.0188(14) Uani 1 1 d . . .
H14A H -0.5951 -0.0285 -0.2429 0.028 Uiso 1 1 calc GR . .
H14B H -0.6768 0.1028 -0.2161 0.028 Uiso 1 1 calc GR . .
H14C H -0.5785 0.0574 -0.1005 0.028 Uiso 1 1 calc GR . .
C15 C -0.3846(8) 0.2732(6) -0.0984(6) 0.0217(15) Uani 1 1 d . . .
H15A H -0.3747 0.2694 -0.0115 0.032 Uiso 1 1 calc GR . .
H15B H -0.4779 0.3205 -0.1212 0.032 Uiso 1 1 calc GR . .
H15C H -0.2804 0.3170 -0.1049 0.032 Uiso 1 1 calc GR . .
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'
Br Br -0.2901 2.4595 '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'
Re Re -1.0185 7.2310 '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
_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
11 -5 -3 0.0382 10.8004 -5.2829 -3.2804 0.1991 0.8292 -0.5223
-1 -12 -4 0.0746 -1.1281 -12.3355 -4.0827 -0.0775 -0.3290 -0.9412
-10 7 4 0.0315 -10.2484 6.7755 3.7180 -0.1812 -0.7537 0.6318
-3 10 9 0.0689 -2.5477 9.5895 8.8931 0.2978 -0.0403 0.9538
-1 11 -13 0.0119 -1.0129 10.9858 -12.8592 -0.9558 0.1248 0.2661
3 -9 -9 0.0762 2.5316 -9.4262 -9.0719 -0.3113 0.0421 -0.9494
1 -11 12 0.0155 1.1243 -11.4094 12.4806 0.9435 -0.1231 -0.3077
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
Br1 Re1 Br1 180.0 . 2_666
Br1 Re1 Br3 90.19(2) . .
Br1 Re1 Br3 90.19(2) 2_666 2_666
Br1 Re1 Br3 89.81(2) 2_666 .
Br1 Re1 Br3 89.81(2) . 2_666
Br2 Re1 Br1 90.38(2) 2_666 2_666
Br2 Re1 Br1 89.62(2) . 2_666
Br2 Re1 Br1 89.62(2) 2_666 .
Br2 Re1 Br1 90.38(2) . .
Br2 Re1 Br2 180.0 . 2_666
Br2 Re1 Br3 89.79(2) . .
Br2 Re1 Br3 89.79(2) 2_666 2_666
Br2 Re1 Br3 90.21(2) . 2_666
Br2 Re1 Br3 90.21(2) 2_666 .
Br3 Re1 Br3 180.0 . 2_666
O1 Fe1 O1 180.0 . 2
O1 Fe1 N1 88.71(18) . 2
O1 Fe1 N1 88.71(18) 2 .
O1 Fe1 N1 91.29(18) 2 2
O1 Fe1 N1 91.29(18) . .
O1 Fe1 N2 87.72(18) . 2
O1 Fe1 N2 92.28(18) 2 2
O1 Fe1 N2 92.28(18) . .
O1 Fe1 N2 87.72(18) 2 .
N1 Fe1 N1 180.0 . 2
N1 Fe1 N2 87.70(19) . 2
N1 Fe1 N2 87.70(19) 2 .
N1 Fe1 N2 92.30(19) 2 2
N1 Fe1 N2 92.30(19) . .
N2 Fe1 N2 180.0 2 .
N3 O1 Fe1 117.9(3) 2 .
C11 O2 C12 109.7(4) . .
C1 N1 Fe1 123.2(4) . .
C1 N1 C5 118.7(5) . .
C5 N1 Fe1 118.0(4) . .
C6 N2 Fe1 123.2(4) . .
C6 N2 C10 117.8(5) . .
C10 N2 Fe1 119.0(4) . .
O1 N3 C11 119.2(4) 2 .
O1 N3 C13 121.2(4) 2 .
C11 N3 C13 109.8(5) . .
N1 C1 H1 119.0 . .
N1 C1 C2 122.0(6) . .
C2 C1 H1 119.0 . .
C1 C2 H2 120.3 . .
C1 C2 C3 119.4(6) . .
C3 C2 H2 120.3 . .
C2 C3 H3 120.3 . .
C4 C3 C2 119.5(6) . .
C4 C3 H3 120.3 . .
C3 C4 H4 120.9 . .
C5 C4 C3 118.3(6) . .
C5 C4 H4 120.9 . .
N1 C5 C4 122.1(6) . .
N1 C5 C11 115.5(5) . .
C4 C5 C11 122.3(6) . .
N2 C6 H6 118.7 . .
N2 C6 C7 122.5(6) . .
C7 C6 H6 118.7 . .
C6 C7 H7 120.7 . .
C8 C7 C6 118.6(5) . .
C8 C7 H7 120.7 . .
C7 C8 H8 120.2 . .
C7 C8 C9 119.7(6) . .
C9 C8 H8 120.2 . .
C8 C9 H9 120.7 . .
C10 C9 C8 118.7(6) . .
C10 C9 H9 120.7 . .
N2 C10 C9 122.7(5) . .
N2 C10 C11 114.1(5) . 2
C9 C10 C11 123.2(5) . 2
O2 C11 N3 104.8(4) . .
O2 C11 C5 110.9(5) . .
O2 C11 C10 113.0(5) . 2
N3 C11 C5 111.1(5) . .
N3 C11 C10 107.5(5) . 2
C10 C11 C5 109.4(5) 2 .
O2 C12 H12A 110.4 . .
O2 C12 H12B 110.4 . .
O2 C12 C13 106.7(5) . .
H12A C12 H12B 108.6 . .
C13 C12 H12A 110.4 . .
C13 C12 H12B 110.4 . .
N3 C13 C12 96.7(4) . .
N3 C13 C14 110.5(5) . .
N3 C13 C15 111.0(5) . .
C12 C13 C15 112.1(5) . .
C14 C13 C12 113.3(5) . .
C14 C13 C15 112.2(5) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 Br1 2.5132(6) 2_666
Re1 Br1 2.5132(6) .
Re1 Br2 2.5029(6) .
Re1 Br2 2.5029(6) 2_666
Re1 Br3 2.5249(6) .
Re1 Br3 2.5249(6) 2_666
Fe1 O1 1.873(4) .
Fe1 O1 1.873(4) 2
Fe1 N1 1.963(5) .
Fe1 N1 1.963(5) 2
Fe1 N2 1.991(5) 2
Fe1 N2 1.991(5) .
O1 N3 1.316(6) 2
O2 C11 1.396(7) .
O2 C12 1.456(7) .
N1 C1 1.342(7) .
N1 C5 1.356(7) .
N2 C6 1.345(7) .
N2 C10 1.350(7) .
N3 O1 1.316(6) 2
N3 C11 1.472(7) .
N3 C13 1.499(7) .
C1 H1 0.9300 .
C1 C2 1.367(9) .
C2 H2 0.9300 .
C2 C3 1.386(9) .
C3 H3 0.9300 .
C3 C4 1.383(9) .
C4 H4 0.9300 .
C4 C5 1.381(8) .
C5 C11 1.522(8) .
C6 H6 0.9300 .
C6 C7 1.378(8) .
C7 H7 0.9300 .
C7 C8 1.375(9) .
C8 H8 0.9300 .
C8 C9 1.378(8) .
C9 H9 0.9300 .
C9 C10 1.369(8) .
C10 C11 1.522(8) 2
C11 C10 1.521(8) 2
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.530(9) .
C13 C14 1.504(8) .
C13 C15 1.536(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
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_4
Fe1 N1 C1 C2 -178.4(4) . .
Fe1 N1 C5 C4 178.3(4) . .
Fe1 N1 C5 C11 -2.5(6) . .
Fe1 N2 C6 C7 179.6(4) . .
Fe1 N2 C10 C9 178.8(4) . .
Fe1 N2 C10 C11 -0.9(7) . 2
O1 N3 C11 O2 -168.6(4) 2 .
O1 N3 C11 C5 -48.8(7) 2 .
O1 N3 C11 C10 70.9(6) 2 2
O1 N3 C13 C12 178.8(5) 2 .
O1 N3 C13 C14 -63.2(7) 2 .
O1 N3 C13 C15 62.0(7) 2 .
O2 C12 C13 N3 -32.4(6) . .
O2 C12 C13 C14 -148.1(5) . .
O2 C12 C13 C15 83.6(6) . .
N1 Fe1 O1 N3 125.8(4) . 2
N1 Fe1 O1 N3 -54.2(4) 2 2
N1 C1 C2 C3 0.2(8) . .
N1 C5 C11 O2 173.1(4) . .
N1 C5 C11 N3 57.0(6) . .
N1 C5 C11 C10 -61.7(6) . 2
N2 Fe1 O1 N3 -146.6(4) 2 2
N2 Fe1 O1 N3 33.4(4) . 2
N2 C6 C7 C8 1.6(9) . .
C1 N1 C5 C4 0.6(8) . .
C1 N1 C5 C11 179.7(5) . .
C1 C2 C3 C4 0.5(8) . .
C2 C3 C4 C5 -0.7(8) . .
C3 C4 C5 N1 0.1(8) . .
C3 C4 C5 C11 -178.9(5) . .
C4 C5 C11 O2 -7.8(7) . .
C4 C5 C11 N3 -123.9(6) . .
C4 C5 C11 C10 117.4(6) . 2
C5 N1 C1 C2 -0.8(8) . .
C6 N2 C10 C9 -0.8(9) . .
C6 N2 C10 C11 179.5(5) . 2
C6 C7 C8 C9 -0.6(9) . .
C7 C8 C9 C10 -0.9(9) . .
C8 C9 C10 N2 1.7(9) . .
C8 C9 C10 C11 -178.7(5) . 2
C10 N2 C6 C7 -0.9(8) . .
C11 O2 C12 C13 22.0(6) . .
C11 N3 C13 C12 33.2(6) . .
C11 N3 C13 C14 151.2(5) . .
C11 N3 C13 C15 -83.6(6) . .
C12 O2 C11 N3 -0.4(6) . .
C12 O2 C11 C5 -120.4(5) . .
C12 O2 C11 C10 116.4(5) . 2
C13 N3 C11 O2 -22.3(6) . .
C13 N3 C11 C5 97.5(6) . .
C13 N3 C11 C10 -142.7(5) . 2
