#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:04:09 +0300 (Sat, 06 May 2017) $
#$Revision: 196416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/56/1545603.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_1545603
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         'Cl6 Re, C30 H32 Fe N6 O4'
_chemical_formula_sum            'C30 H32 Cl6 Fe N6 O4 Re'
_chemical_formula_weight         995.36
_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             2016-04-08
_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                106.255(4)
_cell_angle_beta                 103.909(3)
_cell_angle_gamma                92.852(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9831(3)
_cell_length_b                   10.5052(5)
_cell_length_c                   10.7890(4)
_cell_measurement_reflns_used    6194
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      27.9490
_cell_measurement_theta_min      3.3430
_cell_volume                     836.49(6)
_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      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352  -99.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196  -99.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196  -99.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196   38.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega  -78.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196    0.0000  150.0000 173

#__ type_ start__ end____ width___ exp.time_
  6 omega  -65.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196  -77.0000   60.0000 105
;
_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      -0.0310039000
_diffrn_orient_matrix_UB_12      -0.0613222000
_diffrn_orient_matrix_UB_13      0.0071157000
_diffrn_orient_matrix_UB_21      0.0867834000
_diffrn_orient_matrix_UB_22      -0.0141311000
_diffrn_orient_matrix_UB_23      0.0190459000
_diffrn_orient_matrix_UB_31      0.0044929000
_diffrn_orient_matrix_UB_32      0.0326425000
_diffrn_orient_matrix_UB_33      0.0680517000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13462
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.783
_diffrn_reflns_theta_min         3.132
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.575
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.618
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       plate
_exptl_crystal_F_000             489
_exptl_crystal_size_max          0.1579
_exptl_crystal_size_mid          0.0949
_exptl_crystal_size_min          0.0337
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0335
_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)+(0.0173P)²+0.4376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3586
_reflns_number_total             3822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00752c2.cif
_cod_data_source_block           eb16062_refinalized
_cod_depositor_comments
'Adding full bibliography for 1545597--1545607.cif.'
_cod_database_code               1545603
_chemical_oxdiff_formula         'C15 H16 Cl6 Fe N3 O2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP335C'
_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 98.80
_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. Others
 Sof(C16)=Sof(H16a)=Sof(H16b)=1-FVAR(1)
 Sof(C12)=Sof(H12a)=Sof(H12b)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C16(H16a,H16b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
3.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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 1.5000 0.0000 0.0000 0.01439(7) Uani 1 2 d S T P . .
Cl1 Cl 1.53479(12) 0.23076(9) 0.11441(9) 0.0224(2) Uani 1 1 d . . . . .
Cl2 Cl 1.36988(12) -0.04490(10) 0.16195(9) 0.0232(2) Uani 1 1 d . . . . .
Cl3 Cl 1.77483(11) -0.01844(10) 0.13055(9) 0.0221(2) Uani 1 1 d . . . . .
Fe1 Fe 1.0000 0.5000 0.5000 0.01420(16) Uani 1 2 d S T P . .
O1 O 1.2309(3) 0.4685(2) 0.5549(2) 0.0164(5) Uani 1 1 d . . . . .
O2 O 0.7528(3) 0.6201(3) 0.1540(2) 0.0226(6) Uani 1 1 d . . . . .
N1 N 1.0041(4) 0.4056(3) 0.3139(3) 0.0159(6) Uani 1 1 d . . . . .
N2 N 1.0751(4) 0.6669(3) 0.4689(3) 0.0161(7) Uani 1 1 d . . . . .
N3 N 0.7154(4) 0.5525(3) 0.3274(3) 0.0195(7) Uani 1 1 d . . . . .
C1 C 1.0792(5) 0.2936(4) 0.2811(4) 0.0193(8) Uani 1 1 d . . . . .
H1 H 1.1322 0.2585 0.3488 0.023 Uiso 1 1 calc R . . . .
C2 C 1.0811(5) 0.2284(4) 0.1511(4) 0.0225(9) Uani 1 1 d . . . . .
H2 H 1.1359 0.1520 0.1318 0.027 Uiso 1 1 calc R . . . .
C3 C 1.0004(5) 0.2789(4) 0.0510(4) 0.0233(9) Uani 1 1 d . . . . .
H3 H 0.9990 0.2362 -0.0373 0.028 Uiso 1 1 calc R . . . .
C4 C 0.9213(5) 0.3933(4) 0.0822(3) 0.0197(8) Uani 1 1 d . . . . .
H4 H 0.8657 0.4286 0.0155 0.024 Uiso 1 1 calc R . . . .
C5 C 0.9266(4) 0.4542(4) 0.2144(3) 0.0172(8) Uani 1 1 d . . . . .
C6 C 1.2023(5) 0.7600(4) 0.5575(3) 0.0197(8) Uani 1 1 d . . . . .
H6 H 1.2613 0.7441 0.6362 0.024 Uiso 1 1 calc R . . . .
C7 C 1.2477(5) 0.8781(4) 0.5348(4) 0.0238(9) Uani 1 1 d . . . . .
H7 H 1.3369 0.9406 0.5970 0.029 Uiso 1 1 calc R . . . .
C8 C 1.1593(5) 0.9031(4) 0.4184(4) 0.0231(9) Uani 1 1 d . . . . .
H8 H 1.1882 0.9823 0.4015 0.028 Uiso 1 1 calc R . . . .
C9 C 1.0281(5) 0.8090(4) 0.3284(4) 0.0201(8) Uani 1 1 d . . . . .
H9 H 0.9661 0.8242 0.2502 0.024 Uiso 1 1 calc R . . . .
C10 C 0.9895(5) 0.6918(4) 0.3552(3) 0.0171(8) Uani 1 1 d . . . . .
C11 C 0.8469(5) 0.5808(4) 0.2596(3) 0.0172(8) Uani 1 1 d . . . . .
C12 C 0.5722(15) 0.6178(18) 0.1544(14) 0.019(3) Uani 0.56(4) 1 d . . . A 1
H12A H 0.5055 0.5351 0.0928 0.023 Uiso 0.56(4) 1 calc R . . A 1
H12B H 0.5239 0.6920 0.1279 0.023 Uiso 0.56(4) 1 calc R . . A 1
C13 C 0.5667(5) 0.6291(4) 0.2994(4) 0.0219(9) Uani 1 1 d . . . . .
C14 C 0.5949(6) 0.7634(5) 0.4055(5) 0.0504(15) Uani 1 1 d . . . . .
H14A H 0.5917 0.7502 0.4895 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.5048 0.8155 0.3798 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.7060 0.8096 0.4145 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.3988(5) 0.5482(5) 0.2871(5) 0.0388(12) Uani 1 1 d . . . . .
H15A H 0.3869 0.4631 0.2208 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.3028 0.5951 0.2609 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.4000 0.5351 0.3718 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.607(3) 0.678(3) 0.187(2) 0.032(4) Uani 0.44(4) 1 d . . . A 2
H16A H 0.5074 0.6523 0.1091 0.038 Uiso 0.44(4) 1 calc R . . A 2
H16B H 0.6319 0.7749 0.2166 0.038 Uiso 0.44(4) 1 calc R . . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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 0 -9 0.0368 11.0000 -0.0000 -9.0000 -0.4051 0.7832 -0.5630
3 -3 -14 0.0393 3.0000 -3.0000 -14.0000 -0.0087 0.0361 -1.0372
-5 2 14 0.0521 -5.0000 2.0000 14.0000 0.1320 -0.1955 0.9955
-1 -11 13 0.0169 -1.0000 -11.0000 13.0000 0.7981 0.3163 0.5211
1 11 -13 0.0169 1.0000 11.0000 -13.0000 -0.7981 -0.3163 -0.5211
-1 3 13 0.0594 -1.0000 3.0000 13.0000 -0.0605 0.1184 0.9781
1 -3 -13 0.0413 1.0000 -3.0000 -13.0000 0.0605 -0.1184 -0.9781
-11 -2 8 0.0514 -11.0000 -2.0000 8.0000 0.5206 -0.7740 0.4297
-9 -4 -3 0.0543 -9.0000 -4.0000 -3.0000 0.5030 -0.7817 -0.3752
-6 10 -8 0.0203 -6.0000 10.0000 -8.0000 -0.4841 -0.8144 -0.2449
-6 9 9 0.0532 -6.0000 9.0000 9.0000 -0.3018 -0.4765 0.8793
10 -9 0 0.0374 10.0000 -9.0000 -0.0000 0.2419 0.9950 -0.2489
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
Cl1 Re1 Cl1 180.00(5) 2_855 .
Cl1 Re1 Cl2 90.26(3) . 2_855
Cl1 Re1 Cl2 90.26(3) 2_855 .
Cl1 Re1 Cl2 89.74(3) 2_855 2_855
Cl1 Re1 Cl2 89.74(3) . .
Cl2 Re1 Cl2 180.0 2_855 .
Cl3 Re1 Cl1 89.82(3) . 2_855
Cl3 Re1 Cl1 89.82(3) 2_855 .
Cl3 Re1 Cl1 90.18(3) 2_855 2_855
Cl3 Re1 Cl1 90.18(3) . .
Cl3 Re1 Cl2 89.73(3) 2_855 2_855
Cl3 Re1 Cl2 89.73(3) . .
Cl3 Re1 Cl2 90.27(3) . 2_855
Cl3 Re1 Cl2 90.27(3) 2_855 .
Cl3 Re1 Cl3 180.0 2_855 .
O1 Fe1 O1 180.0 . 2_766
O1 Fe1 N1 92.36(11) 2_766 .
O1 Fe1 N1 87.64(11) . .
O1 Fe1 N1 87.64(11) 2_766 2_766
O1 Fe1 N1 92.36(11) . 2_766
O1 Fe1 N2 88.70(11) . 2_766
O1 Fe1 N2 88.70(11) 2_766 .
O1 Fe1 N2 91.30(12) 2_766 2_766
O1 Fe1 N2 91.30(12) . .
N1 Fe1 N1 180.0 2_766 .
N2 Fe1 N1 92.42(12) . 2_766
N2 Fe1 N1 92.42(12) 2_766 .
N2 Fe1 N1 87.58(12) . .
N2 Fe1 N1 87.58(12) 2_766 2_766
N2 Fe1 N2 180.00(16) . 2_766
N3 O1 Fe1 118.31(19) 2_766 .
C11 O2 C12 110.3(5) . .
C11 O2 C16 109.9(7) . .
C1 N1 Fe1 123.2(3) . .
C1 N1 C5 117.8(3) . .
C5 N1 Fe1 119.0(2) . .
C6 N2 Fe1 123.3(3) . .
C6 N2 C10 118.4(3) . .
C10 N2 Fe1 118.3(2) . .
O1 N3 C11 118.5(3) 2_766 .
O1 N3 C13 121.0(3) 2_766 .
C11 N3 C13 110.1(3) . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.8(4) . .
C2 C1 H1 118.6 . .
C1 C2 H2 120.7 . .
C3 C2 C1 118.6(3) . .
C3 C2 H2 120.7 . .
C2 C3 H3 120.2 . .
C2 C3 C4 119.6(3) . .
C4 C3 H3 120.2 . .
C3 C4 H4 120.7 . .
C5 C4 C3 118.6(4) . .
C5 C4 H4 120.7 . .
N1 C5 C4 122.6(3) . .
N1 C5 C11 114.5(3) . .
C4 C5 C11 122.9(3) . .
N2 C6 H6 119.1 . .
N2 C6 C7 121.8(3) . .
C7 C6 H6 119.1 . .
C6 C7 H7 120.3 . .
C6 C7 C8 119.4(4) . .
C8 C7 H7 120.3 . .
C7 C8 H8 120.5 . .
C9 C8 C7 119.0(4) . .
C9 C8 H8 120.5 . .
C8 C9 H9 120.4 . .
C8 C9 C10 119.3(3) . .
C10 C9 H9 120.4 . .
N2 C10 C9 122.1(3) . .
N2 C10 C11 115.1(3) . .
C9 C10 C11 122.8(3) . .
O2 C11 N3 103.9(3) . .
O2 C11 C5 113.0(3) . .
O2 C11 C10 111.5(3) . .
N3 C11 C5 108.1(3) . .
N3 C11 C10 110.8(3) . .
C5 C11 C10 109.5(3) . .
O2 C12 H12A 110.5 . .
O2 C12 H12B 110.5 . .
O2 C12 C13 106.4(7) . .
H12A C12 H12B 108.6 . .
C13 C12 H12A 110.5 . .
C13 C12 H12B 110.5 . .
N3 C13 C12 95.3(5) . .
N3 C13 C14 110.9(3) . .
N3 C13 C15 110.2(3) . .
N3 C13 C16 100.4(6) . .
C14 C13 C12 121.5(8) . .
C14 C13 C16 98.0(12) . .
C15 C13 C12 105.8(6) . .
C15 C13 C14 111.8(3) . .
C15 C13 C16 124.4(11) . .
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 . .
O2 C16 C13 108.2(11) . .
O2 C16 H16A 110.0 . .
O2 C16 H16B 110.0 . .
C13 C16 H16A 110.0 . .
C13 C16 H16B 110.0 . .
H16A C16 H16B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 Cl1 2.3602(9) 2_855
Re1 Cl1 2.3602(9) .
Re1 Cl2 2.3748(9) .
Re1 Cl2 2.3748(9) 2_855
Re1 Cl3 2.3547(9) .
Re1 Cl3 2.3547(9) 2_855
Fe1 O1 1.872(2) .
Fe1 O1 1.872(2) 2_766
Fe1 N1 1.984(3) .
Fe1 N1 1.984(3) 2_766
Fe1 N2 1.967(3) .
Fe1 N2 1.967(3) 2_766
O1 N3 1.323(4) 2_766
O2 C11 1.385(4) .
O2 C12 1.443(12) .
O2 C16 1.417(16) .
N1 C1 1.345(4) .
N1 C5 1.347(5) .
N2 C6 1.346(5) .
N2 C10 1.355(5) .
N3 O1 1.323(4) 2_766
N3 C11 1.478(5) .
N3 C13 1.485(5) .
C1 H1 0.9300 .
C1 C2 1.382(5) .
C2 H2 0.9300 .
C2 C3 1.371(6) .
C3 H3 0.9300 .
C3 C4 1.382(5) .
C4 H4 0.9300 .
C4 C5 1.380(5) .
C5 C11 1.510(5) .
C6 H6 0.9300 .
C6 C7 1.378(6) .
C7 H7 0.9300 .
C7 C8 1.385(5) .
C8 H8 0.9300 .
C8 C9 1.374(5) .
C9 H9 0.9300 .
C9 C10 1.378(5) .
C10 C11 1.533(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.547(14) .
C13 C14 1.513(6) .
C13 C15 1.508(6) .
C13 C16 1.537(19) .
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 H16A 0.9700 .
C16 H16B 0.9700 .
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 179.9(3) . .
Fe1 N1 C5 C4 -179.0(3) . .
Fe1 N1 C5 C11 1.2(4) . .
Fe1 N2 C6 C7 -177.6(3) . .
Fe1 N2 C10 C9 176.9(3) . .
Fe1 N2 C10 C11 -2.9(4) . .
O1 N3 C11 O2 -170.0(3) 2_766 .
O1 N3 C11 C5 69.8(4) 2_766 .
O1 N3 C11 C10 -50.2(4) 2_766 .
O1 N3 C13 C12 179.8(7) 2_766 .
O1 N3 C13 C14 53.2(5) 2_766 .
O1 N3 C13 C15 -71.2(4) 2_766 .
O1 N3 C13 C16 156.0(13) 2_766 .
O2 C12 C13 N3 -34.0(10) . .
O2 C12 C13 C14 84.5(10) . .
O2 C12 C13 C15 -146.7(8) . .
N1 Fe1 O1 N3 -146.3(2) . 2_766
N1 Fe1 O1 N3 33.7(2) 2_766 2_766
N1 C1 C2 C3 -1.1(6) . .
N1 C5 C11 O2 -173.6(3) . .
N1 C5 C11 N3 -59.2(4) . .
N1 C5 C11 C10 61.6(4) . .
N2 Fe1 O1 N3 -53.8(2) 2_766 2_766
N2 Fe1 O1 N3 126.2(2) . 2_766
N2 C6 C7 C8 0.7(6) . .
N2 C10 C11 O2 173.1(3) . .
N2 C10 C11 N3 58.0(4) . .
N2 C10 C11 C5 -61.2(4) . .
N3 C13 C16 O2 5(2) . .
C1 N1 C5 C4 0.4(5) . .
C1 N1 C5 C11 -179.4(3) . .
C1 C2 C3 C4 0.6(6) . .
C2 C3 C4 C5 0.3(6) . .
C3 C4 C5 N1 -0.8(6) . .
C3 C4 C5 C11 179.0(3) . .
C4 C5 C11 O2 6.6(5) . .
C4 C5 C11 N3 121.0(4) . .
C4 C5 C11 C10 -118.2(4) . .
C5 N1 C1 C2 0.6(5) . .
C6 N2 C10 C9 -0.3(5) . .
C6 N2 C10 C11 179.9(3) . .
C6 C7 C8 C9 0.0(5) . .
C7 C8 C9 C10 -0.8(5) . .
C8 C9 C10 N2 1.0(5) . .
C8 C9 C10 C11 -179.2(3) . .
C9 C10 C11 O2 -6.7(5) . .
C9 C10 C11 N3 -121.8(4) . .
C9 C10 C11 C5 119.1(4) . .
C10 N2 C6 C7 -0.5(5) . .
C11 O2 C12 C13 22.7(12) . .
C11 O2 C16 C13 -21(2) . .
C11 N3 C13 C12 35.5(7) . .
C11 N3 C13 C14 -91.2(4) . .
C11 N3 C13 C15 144.5(3) . .
C11 N3 C13 C16 11.7(13) . .
C12 O2 C11 N3 0.3(9) . .
C12 O2 C11 C5 117.2(8) . .
C12 O2 C11 C10 -119.0(8) . .
C13 N3 C11 O2 -24.7(4) . .
C13 N3 C11 C5 -144.9(3) . .
C13 N3 C11 C10 95.1(3) . .
C14 C13 C16 O2 118.2(17) . .
C15 C13 C16 O2 -118.3(14) . .
C16 O2 C11 N3 28.0(15) . .
C16 O2 C11 C5 144.9(14) . .
C16 O2 C11 C10 -91.3(15) . .
