#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:04:09 +0300 (Sat, 06 May 2017) $
#$Revision: 196416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/55/1545599.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_1545599
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 Co N6 O4'
_chemical_formula_sum            'C30 H32 Br6 Co N6 O4 Re'
_chemical_formula_weight         1265.20
_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                106.156(3)
_cell_angle_beta                 101.328(3)
_cell_angle_gamma                93.673(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1009(3)
_cell_length_b                   10.7229(3)
_cell_length_c                   10.9708(3)
_cell_measurement_reflns_used    10793
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.6660
_cell_measurement_theta_min      4.2820
_cell_volume                     890.35(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -75.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   77.0000  -60.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega   88.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   40.0000 -147.7796 90

#__ type_ start__ end____ width___ exp.time_
  9 omega   87.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
 19 omega   66.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 22 omega   36.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
 24 omega   94.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 25 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 26 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
 27 omega   94.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega -113.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 29 omega  -50.00   29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 30 omega -117.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 31 omega -117.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 32 omega -117.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
 33 omega -116.00  -21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -38.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 34 omega   87.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 35 omega   80.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
 36 omega   83.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 37 omega   87.00  130.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 38 omega   83.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 95
;
_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      0.0753399000
_diffrn_orient_matrix_UB_12      -0.1099665000
_diffrn_orient_matrix_UB_13      0.0493270000
_diffrn_orient_matrix_UB_21      -0.0859112000
_diffrn_orient_matrix_UB_22      -0.1010112000
_diffrn_orient_matrix_UB_23      -0.1312785000
_diffrn_orient_matrix_UB_31      0.1586402000
_diffrn_orient_matrix_UB_32      0.0209436000
_diffrn_orient_matrix_UB_33      -0.0532032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         76.023
_diffrn_reflns_theta_min         4.305
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.461
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.468
_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            'pale yellow'
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_description       plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.0985
_exptl_crystal_size_mid          0.0529
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0423
_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)+(0.0798P)²+0.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3462
_reflns_number_total             3700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00752c2.cif
_cod_data_source_block           eb16091_refinalized
_cod_depositor_comments
'Adding full bibliography for 1545597--1545607.cif.'
_cod_original_cell_volume        890.36(5)
_cod_database_code               1545599
_chemical_oxdiff_formula         'C15 H16 Br6 Co N3 O2'
_chemical_oxdiff_usercomment     '@ 120 K AHP348B'
_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 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 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:
 C2(H2), C3(H3), C4(H4), C5(H5), 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 0.0000 0.0000 0.0000 0.02545(12) Uani 1 2 d S T P
Br3 Br 0.28047(7) -0.02130(5) 0.13221(5) 0.03379(14) Uani 1 1 d . . .
Br1 Br 0.03535(7) 0.23991(5) 0.11984(5) 0.03452(14) Uani 1 1 d . . .
Br2 Br 0.14681(7) 0.04866(5) -0.16724(5) 0.03640(15) Uani 1 1 d . . .
Co1 Co 0.5000 0.5000 0.5000 0.0249(2) Uani 1 2 d S T P
O1 O 0.2489(6) 0.5329(4) 0.4418(4) 0.0436(9) Uani 1 1 d . . .
O2 O 0.2759(5) 0.6327(4) 0.1699(4) 0.0418(8) Uani 1 1 d . . .
N1 N 0.4246(5) 0.3341(4) 0.5272(4) 0.0311(8) Uani 1 1 d . . .
N2 N 0.5070(5) 0.4119(4) 0.3175(4) 0.0294(8) Uani 1 1 d . . .
N3 N 0.2191(6) 0.5646(5) 0.3371(5) 0.0371(9) Uani 1 1 d . . .
C1 C 0.5027(7) 0.3068(5) 0.6340(5) 0.0319(10) Uani 1 1 d . . .
C2 C 0.4609(8) 0.1913(5) 0.6610(5) 0.0386(11) Uani 1 1 d . . .
H2 H 0.5181 0.1745 0.7358 0.046 Uiso 1 1 calc R . .
C3 C 0.3307(9) 0.1017(5) 0.5722(6) 0.0443(13) Uani 1 1 d . . .
H3 H 0.2979 0.0236 0.5873 0.053 Uiso 1 1 calc R . .
C4 C 0.2518(8) 0.1289(5) 0.4635(6) 0.0427(12) Uani 1 1 d . . .
H4 H 0.1652 0.0692 0.4031 0.051 Uiso 1 1 calc R . .
C5 C 0.3006(8) 0.2465(5) 0.4425(5) 0.0395(11) Uani 1 1 d . . .
H5 H 0.2457 0.2645 0.3677 0.047 Uiso 1 1 calc R . .
C6 C 0.5805(7) 0.3040(5) 0.2832(6) 0.0375(11) Uani 1 1 d . . .
H6 H 0.6313 0.2689 0.3477 0.045 Uiso 1 1 calc R . .
C7 C 0.5840(7) 0.2420(5) 0.1550(6) 0.0382(11) Uani 1 1 d . . .
H7 H 0.6385 0.1677 0.1343 0.046 Uiso 1 1 calc R . .
C8 C 0.5065(8) 0.2913(6) 0.0595(6) 0.0418(12) Uani 1 1 d . . .
H8 H 0.5055 0.2503 -0.0273 0.050 Uiso 1 1 calc R . .
C9 C 0.4281(7) 0.4056(5) 0.0950(5) 0.0373(10) Uani 1 1 d . . .
H9 H 0.3744 0.4417 0.0323 0.045 Uiso 1 1 calc R . .
C10 C 0.4330(6) 0.4624(5) 0.2253(5) 0.0321(10) Uani 1 1 d . . .
C11 C 0.3570(7) 0.5885(5) 0.2719(5) 0.0358(11) Uani 1 1 d . . .
C12 C 0.1010(9) 0.6348(9) 0.1667(8) 0.0591(18) Uani 1 1 d . . .
H12A H 0.0359 0.5575 0.1018 0.071 Uiso 1 1 calc R . .
H12B H 0.0634 0.7115 0.1448 0.071 Uiso 1 1 calc R . .
C13 C 0.0753(7) 0.6380(6) 0.3028(6) 0.0411(12) Uani 1 1 d . . .
C14 C -0.0927(8) 0.5621(6) 0.2982(8) 0.0524(16) Uani 1 1 d . . .
H14A H -0.1095 0.4793 0.2319 0.079 Uiso 1 1 calc GR . .
H14B H -0.1839 0.6114 0.2786 0.079 Uiso 1 1 calc GR . .
H14C H -0.0904 0.5479 0.3810 0.079 Uiso 1 1 calc GR . .
C15 C 0.1032(10) 0.7753(7) 0.3970(9) 0.0632(19) Uani 1 1 d . . .
H15A H 0.1071 0.7703 0.4835 0.095 Uiso 1 1 calc GR . .
H15B H 0.0116 0.8222 0.3724 0.095 Uiso 1 1 calc GR . .
H15C H 0.2084 0.8201 0.3946 0.095 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 0.0181 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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'
Re Re -5.2083 5.8923 '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
-5 -2 4 0.0181 -4.9972 -1.9998 3.9962 0.0405 0.1067 -1.0472
5 2 -4 0.0181 4.9972 1.9998 -3.9962 -0.0405 -0.1067 1.0472
1 -4 -5 0.0451 0.9965 -3.9967 -5.0011 0.2679 0.9746 0.3405
-1 4 5 0.0322 -0.9965 3.9967 5.0011 -0.2679 -0.9746 -0.3405
0 5 -4 0.0140 -0.0013 4.9990 -3.9948 -0.7469 0.0196 0.3170
0 -5 4 0.0140 0.0013 -4.9990 3.9948 0.7469 -0.0196 -0.3170
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
Br3 Re1 Br3 180.0 . 2
Br3 Re1 Br1 90.211(17) . .
Br3 Re1 Br1 89.789(17) 2 .
Br3 Re1 Br1 89.789(17) . 2
Br3 Re1 Br1 90.211(17) 2 2
Br3 Re1 Br2 90.144(17) 2 .
Br3 Re1 Br2 89.856(17) . .
Br3 Re1 Br2 90.144(17) . 2
Br3 Re1 Br2 89.856(17) 2 2
Br1 Re1 Br1 180.0 . 2
Br1 Re1 Br2 89.853(18) . 2
Br1 Re1 Br2 89.852(18) 2 .
Br1 Re1 Br2 90.147(18) . .
Br1 Re1 Br2 90.148(18) 2 2
Br2 Re1 Br2 180.00(2) . 2
O1 Co1 O1 180.0 . 2_666
N1 Co1 O1 88.66(17) . 2_666
N1 Co1 O1 88.66(17) 2_666 .
N1 Co1 O1 91.34(17) . .
N1 Co1 O1 91.34(17) 2_666 2_666
N1 Co1 N1 180.00(9) 2_666 .
N1 Co1 N2 92.03(17) 2_666 2_666
N1 Co1 N2 92.03(17) . .
N1 Co1 N2 87.97(17) 2_666 .
N1 Co1 N2 87.97(17) . 2_666
N2 Co1 O1 89.19(17) . 2_666
N2 Co1 O1 90.81(17) . .
N2 Co1 O1 89.19(17) 2_666 .
N2 Co1 O1 90.81(17) 2_666 2_666
N2 Co1 N2 180.0(2) . 2_666
N3 O1 Co1 113.9(3) . .
C11 O2 C12 111.4(5) . .
C1 N1 Co1 118.5(3) . .
C5 N1 Co1 122.9(4) . .
C5 N1 C1 118.6(5) . .
C6 N2 Co1 122.6(4) . .
C6 N2 C10 119.0(5) . .
C10 N2 Co1 118.3(3) . .
O1 N3 C11 121.6(5) . .
O1 N3 C13 122.7(4) . .
C11 N3 C13 110.2(4) . .
N1 C1 C2 123.0(5) . .
N1 C1 C11 116.2(4) . 2_666
C2 C1 C11 120.8(5) . 2_666
C1 C2 H2 121.2 . .
C1 C2 C3 117.6(5) . .
C3 C2 H2 121.2 . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.5(5) . .
C4 C3 H3 120.2 . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.8(5) . .
C5 C4 H4 120.1 . .
N1 C5 C4 121.5(5) . .
N1 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
N2 C6 H6 118.8 . .
N2 C6 C7 122.4(5) . .
C7 C6 H6 118.8 . .
C6 C7 H7 120.4 . .
C8 C7 C6 119.2(5) . .
C8 C7 H7 120.4 . .
C7 C8 H8 120.6 . .
C7 C8 C9 118.8(5) . .
C9 C8 H8 120.6 . .
C8 C9 H9 120.9 . .
C10 C9 C8 118.2(5) . .
C10 C9 H9 120.9 . .
N2 C10 C9 122.3(5) . .
N2 C10 C11 116.2(4) . .
C9 C10 C11 121.4(5) . .
O2 C11 N3 103.7(4) . .
O2 C11 C1 110.8(4) . 2_666
O2 C11 C10 113.1(4) . .
N3 C11 C1 110.7(4) . 2_666
N3 C11 C10 109.6(4) . .
C10 C11 C1 108.9(4) . 2_666
O2 C12 H12A 110.2 . .
O2 C12 H12B 110.2 . .
O2 C12 C13 107.4(5) . .
H12A C12 H12B 108.5 . .
C13 C12 H12A 110.2 . .
C13 C12 H12B 110.2 . .
N3 C13 C12 96.9(5) . .
N3 C13 C14 110.2(5) . .
N3 C13 C15 110.3(5) . .
C14 C13 C12 112.7(6) . .
C15 C13 C12 113.2(6) . .
C15 C13 C14 112.5(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 Br3 2.5049(5) .
Re1 Br3 2.5049(5) 2
Re1 Br1 2.5107(5) .
Re1 Br1 2.5108(5) 2
Re1 Br2 2.5226(5) .
Re1 Br2 2.5227(5) 2
Co1 O1 2.092(4) 2_666
Co1 O1 2.092(4) .
Co1 N1 1.963(4) .
Co1 N1 1.963(4) 2_666
Co1 N2 1.976(4) 2_666
Co1 N2 1.975(4) .
O1 N3 1.269(6) .
O2 C11 1.399(6) .
O2 C12 1.412(8) .
N1 C1 1.335(7) .
N1 C5 1.334(7) .
N2 C6 1.329(7) .
N2 C10 1.336(7) .
N3 C11 1.485(7) .
N3 C13 1.493(7) .
C1 C2 1.388(7) .
C1 C11 1.532(7) 2_666
C2 H2 0.9300 .
C2 C3 1.390(9) .
C3 H3 0.9300 .
C3 C4 1.354(9) .
C4 H4 0.9300 .
C4 C5 1.390(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C6 C7 1.385(8) .
C7 H7 0.9300 .
C7 C8 1.366(9) .
C8 H8 0.9300 .
C8 C9 1.410(8) .
C9 H9 0.9300 .
C9 C10 1.380(7) .
C10 C11 1.522(7) .
C11 C1 1.532(7) 2_666
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.539(9) .
C13 C14 1.525(8) .
C13 C15 1.518(9) .
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
Co1 O1 N3 C11 -5.9(7) . .
Co1 O1 N3 C13 -157.1(4) . .
Co1 N1 C1 C2 -178.8(4) . .
Co1 N1 C1 C11 1.6(6) . 2_666
Co1 N1 C5 C4 179.0(4) . .
Co1 N2 C6 C7 179.5(4) . .
Co1 N2 C10 C9 -178.4(4) . .
Co1 N2 C10 C11 2.9(6) . .
O1 N3 C11 O2 -174.3(5) . .
O1 N3 C11 C1 -55.5(7) . 2_666
O1 N3 C11 C10 64.6(7) . .
O1 N3 C13 C12 -175.8(6) . .
O1 N3 C13 C14 -58.5(7) . .
O1 N3 C13 C15 66.2(7) . .
O2 C12 C13 N3 -30.1(7) . .
O2 C12 C13 C14 -145.4(6) . .
O2 C12 C13 C15 85.5(7) . .
N1 C1 C2 C3 -0.5(8) . .
N2 C6 C7 C8 -1.4(8) . .
N2 C10 C11 O2 -177.6(4) . .
N2 C10 C11 N3 -62.4(6) . .
N2 C10 C11 C1 58.8(5) . 2_666
C1 N1 C5 C4 0.2(8) . .
C1 C2 C3 C4 0.8(8) . .
C2 C3 C4 C5 -0.6(9) . .
C3 C4 C5 N1 0.1(9) . .
C5 N1 C1 C2 0.0(8) . .
C5 N1 C1 C11 -179.6(5) . 2_666
C6 N2 C10 C9 0.9(7) . .
C6 N2 C10 C11 -177.9(4) . .
C6 C7 C8 C9 1.2(8) . .
C7 C8 C9 C10 -0.1(8) . .
C8 C9 C10 N2 -0.9(8) . .
C8 C9 C10 C11 177.7(5) . .
C9 C10 C11 O2 3.7(7) . .
C9 C10 C11 N3 118.9(5) . .
C9 C10 C11 C1 -119.9(5) . 2_666
C10 N2 C6 C7 0.3(8) . .
C11 O2 C12 C13 21.0(8) . .
C11 N3 C13 C12 30.1(6) . .
C11 N3 C13 C14 147.4(5) . .
C11 N3 C13 C15 -87.8(6) . .
C11 C1 C2 C3 179.1(5) 2_666 .
C12 O2 C11 N3 -1.2(7) . .
C12 O2 C11 C1 -120.0(6) . 2_666
C12 O2 C11 C10 117.5(6) . .
C13 N3 C11 O2 -19.9(6) . .
C13 N3 C11 C1 98.9(5) . 2_666
C13 N3 C11 C10 -141.0(5) . .
