#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:04:09 +0300 (Sat, 06 May 2017) $
#$Revision: 196416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/56/1545606.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_1545606
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 Cu N6 O4'
_chemical_formula_sum            'C30 H32 Br6 Cu N6 O4 Re'
_chemical_formula_weight         1269.81
_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                107.144(3)
_cell_angle_beta                 100.370(2)
_cell_angle_gamma                93.917(2)
_cell_formula_units_Z            1
_cell_length_a                   8.07321(20)
_cell_length_b                   10.8110(4)
_cell_length_c                   11.0629(4)
_cell_measurement_reflns_used    16223
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      30.9090
_cell_measurement_theta_min      3.3370
_cell_volume                     899.99(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      120.00(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 0.956
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -57.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -57.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   57.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega  -17.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037   77.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037 -178.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  102.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  178.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  7 omega  -86.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega  -40.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   57.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037 -178.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 12 omega  -20.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 14 omega   -8.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037   38.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
 16 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
 17 omega   34.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037 -178.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 18 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 19 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
 20 omega  -58.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -38.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 21 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 22 omega  -72.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037    0.0000 -180.0000 124
;
_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      0.0291030000
_diffrn_orient_matrix_UB_12      -0.0317180000
_diffrn_orient_matrix_UB_13      0.0460406000
_diffrn_orient_matrix_UB_21      0.0751353000
_diffrn_orient_matrix_UB_22      -0.0095711000
_diffrn_orient_matrix_UB_23      -0.0244694000
_diffrn_orient_matrix_UB_31      0.0402565000
_diffrn_orient_matrix_UB_32      0.0607986000
_diffrn_orient_matrix_UB_33      0.0446209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.173
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.655
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.198
_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
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3183
_exptl_crystal_size_mid          0.1188
_exptl_crystal_size_min          0.0239
_refine_diff_density_max         3.100
_refine_diff_density_min         -3.417
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0537
_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)+(0.0687P)²+3.8789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4607
_reflns_number_total             5554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00752c2.cif
_cod_data_source_block           eb16113_refinalized
_cod_depositor_comments
'Adding full bibliography for 1545597--1545607.cif.'
_cod_database_code               1545606
_chemical_oxdiff_formula         'C15 H16 Br6 Cu N3 O2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP346B'
_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 0.0000 0.01821(10) Uani 1 2 d S T P
Br1 Br -0.46200(8) -0.26054(6) 0.12214(6) 0.02617(15) Uani 1 1 d . . .
Br2 Br -0.22266(7) -0.52254(6) 0.13115(6) 0.02534(15) Uani 1 1 d . . .
Br3 Br -0.34740(8) -0.45492(7) -0.16548(6) 0.02886(16) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.0000 0.5000 0.0190(2) Uani 1 2 d S T P
O1 O -0.2769(6) 0.0373(5) 0.4355(5) 0.0316(10) Uani 1 1 d . . .
O2 O -0.2227(6) 0.1369(5) 0.1711(5) 0.0351(11) Uani 1 1 d . . .
N1 N -0.0690(6) -0.1710(5) 0.5273(5) 0.0216(10) Uani 1 1 d . . .
N2 N 0.0006(6) -0.0863(5) 0.3120(5) 0.0225(10) Uani 1 1 d . . .
N3 N -0.2919(7) 0.0730(6) 0.3353(5) 0.0283(11) Uani 1 1 d . . .
C1 C -0.1946(9) -0.2592(6) 0.4433(7) 0.0299(14) Uani 1 1 d . . .
H1 H -0.2489 -0.2416 0.3697 0.036 Uiso 1 1 calc R . .
C2 C -0.2456(9) -0.3753(7) 0.4629(7) 0.0338(15) Uani 1 1 d . . .
H2 H -0.3319 -0.4355 0.4031 0.041 Uiso 1 1 calc R . .
C3 C -0.1660(10) -0.3998(7) 0.5723(7) 0.0351(15) Uani 1 1 d . . .
H3 H -0.2000 -0.4766 0.5879 0.042 Uiso 1 1 calc R . .
C4 C -0.0367(9) -0.3117(7) 0.6588(7) 0.0323(14) Uani 1 1 d . . .
H4 H 0.0189 -0.3284 0.7325 0.039 Uiso 1 1 calc R . .
C5 C 0.0092(8) -0.1970(6) 0.6337(6) 0.0265(13) Uani 1 1 d . . .
C6 C 0.0719(8) -0.1946(7) 0.2714(7) 0.0313(14) Uani 1 1 d . . .
H6 H 0.1231 -0.2312 0.3325 0.038 Uiso 1 1 calc R . .
C7 C 0.0734(9) -0.2548(7) 0.1432(7) 0.0335(15) Uani 1 1 d . . .
H7 H 0.1257 -0.3297 0.1187 0.040 Uiso 1 1 calc R . .
C8 C -0.0026(9) -0.2030(7) 0.0539(7) 0.0317(14) Uani 1 1 d . . .
H8 H -0.0033 -0.2423 -0.0331 0.038 Uiso 1 1 calc R . .
C9 C -0.0798(8) -0.0913(7) 0.0918(7) 0.0304(14) Uani 1 1 d . . .
H9 H -0.1329 -0.0545 0.0314 0.036 Uiso 1 1 calc R . .
C10 C -0.0753(8) -0.0360(7) 0.2226(6) 0.0258(13) Uani 1 1 d . . .
C11 C -0.1486(8) 0.0922(7) 0.2722(7) 0.0266(13) Uani 1 1 d . . .
C12 C -0.3997(11) 0.1356(11) 0.1625(9) 0.050(2) Uani 1 1 d . . .
H12A H -0.4601 0.0564 0.0977 0.060 Uiso 1 1 calc R . .
H12B H -0.4373 0.2099 0.1381 0.060 Uiso 1 1 calc R . .
C13 C -0.4349(8) 0.1422(7) 0.2960(7) 0.0306(14) Uani 1 1 d . . .
C14 C -0.4074(11) 0.2811(8) 0.3891(10) 0.053(2) Uani 1 1 d . . .
H14A H -0.4112 0.2786 0.4746 0.079 Uiso 1 1 calc GR . .
H14B H -0.4949 0.3286 0.3616 0.079 Uiso 1 1 calc GR . .
H14C H -0.2986 0.3234 0.3897 0.079 Uiso 1 1 calc GR . .
C15 C -0.6016(9) 0.0650(8) 0.2895(9) 0.0405(18) Uani 1 1 d . . .
H15A H -0.6087 -0.0219 0.2315 0.061 Uiso 1 1 calc GR . .
H15B H -0.6940 0.1067 0.2588 0.061 Uiso 1 1 calc GR . .
H15C H -0.6077 0.0610 0.3742 0.061 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'
Cu Cu 0.3201 1.2651 '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
-5 -4 0 0.1197 -5.0020 -3.9584 -0.0549 -0.0225 -0.3366 -0.4445
5 -1 -4 0.0460 4.9961 -0.9916 -3.9981 -0.0072 0.4827 -0.0376
-5 1 4 0.0728 -4.9961 0.9916 3.9981 0.0072 -0.4827 0.0376
-2 5 5 0.0960 -1.9929 4.9529 5.0474 0.0173 -0.3206 0.4461
5 3 -1 0.1090 5.0009 2.9700 -0.9562 0.0073 0.3707 0.3392
1 -5 4 0.0119 0.9902 -5.0193 3.9713 0.3709 0.0253 -0.0881
-1 5 -4 0.0119 -0.9902 5.0193 -3.9713 -0.3709 -0.0253 0.0881
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_445 .
Br1 Re1 Br3 89.48(2) . 2_445
Br1 Re1 Br3 90.52(2) 2_445 2_445
Br1 Re1 Br3 89.48(2) 2_445 .
Br1 Re1 Br3 90.52(2) . .
Br2 Re1 Br1 89.92(2) 2_445 .
Br2 Re1 Br1 89.92(2) . 2_445
Br2 Re1 Br1 90.08(2) 2_445 2_445
Br2 Re1 Br1 90.08(2) . .
Br2 Re1 Br2 180.0 . 2_445
Br2 Re1 Br3 90.05(2) . 2_445
Br2 Re1 Br3 90.05(2) 2_445 .
Br2 Re1 Br3 89.95(2) . .
Br2 Re1 Br3 89.95(2) 2_445 2_445
Br3 Re1 Br3 180.0 . 2_445
O1 Cu1 O1 180.0(3) 2_556 .
N1 Cu1 O1 94.37(19) 2_556 2_556
N1 Cu1 O1 94.37(19) . .
N1 Cu1 O1 85.63(19) . 2_556
N1 Cu1 O1 85.63(19) 2_556 .
N1 Cu1 N1 180.0 . 2_556
N2 Cu1 O1 87.93(19) 2_556 2_556
N2 Cu1 O1 92.07(19) 2_556 .
N2 Cu1 O1 92.07(19) . 2_556
N2 Cu1 O1 87.93(19) . .
N2 Cu1 N1 92.8(2) . .
N2 Cu1 N1 92.8(2) 2_556 2_556
N2 Cu1 N1 87.2(2) 2_556 .
N2 Cu1 N1 87.2(2) . 2_556
N2 Cu1 N2 180.0(3) . 2_556
N3 O1 Cu1 110.6(4) . .
C11 O2 C12 111.1(5) . .
C1 N1 Cu1 121.7(5) . .
C1 N1 C5 118.7(6) . .
C5 N1 Cu1 119.6(4) . .
C6 N2 Cu1 122.5(5) . .
C6 N2 C10 117.7(6) . .
C10 N2 Cu1 119.8(4) . .
O1 N3 C11 123.8(5) . .
O1 N3 C13 122.2(5) . .
C11 N3 C13 111.0(5) . .
N1 C1 H1 119.0 . .
N1 C1 C2 122.1(7) . .
C2 C1 H1 119.0 . .
C1 C2 H2 120.7 . .
C3 C2 C1 118.6(7) . .
C3 C2 H2 120.7 . .
C2 C3 H3 119.8 . .
C4 C3 C2 120.4(7) . .
C4 C3 H3 119.8 . .
C3 C4 H4 120.8 . .
C3 C4 C5 118.4(7) . .
C5 C4 H4 120.8 . .
N1 C5 C4 121.9(6) . .
N1 C5 C11 116.7(6) . 2_556
C4 C5 C11 121.4(6) . 2_556
N2 C6 H6 118.4 . .
N2 C6 C7 123.2(7) . .
C7 C6 H6 118.4 . .
C6 C7 H7 120.7 . .
C8 C7 C6 118.6(6) . .
C8 C7 H7 120.7 . .
C7 C8 H8 120.0 . .
C7 C8 C9 120.1(6) . .
C9 C8 H8 120.0 . .
C8 C9 H9 121.0 . .
C10 C9 C8 117.9(7) . .
C10 C9 H9 121.0 . .
N2 C10 C9 122.5(6) . .
N2 C10 C11 116.7(5) . .
C9 C10 C11 120.7(6) . .
O2 C11 N3 103.5(5) . .
O2 C11 C5 109.6(5) . 2_556
O2 C11 C10 112.0(5) . .
N3 C11 C5 110.6(5) . 2_556
N3 C11 C10 111.0(5) . .
C5 C11 C10 110.1(5) 2_556 .
O2 C12 H12A 110.2 . .
O2 C12 H12B 110.2 . .
O2 C12 C13 107.6(6) . .
H12A C12 H12B 108.5 . .
C13 C12 H12A 110.2 . .
C13 C12 H12B 110.2 . .
N3 C13 C12 96.8(5) . .
N3 C13 C14 108.6(6) . .
N3 C13 C15 109.5(6) . .
C14 C13 C12 112.9(7) . .
C15 C13 C12 113.5(7) . .
C15 C13 C14 114.0(6) . .
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 2.5103(6) .
Re1 Br1 2.5103(6) 2_445
Re1 Br2 2.5082(6) 2_445
Re1 Br2 2.5082(6) .
Re1 Br3 2.5224(6) .
Re1 Br3 2.5224(6) 2_445
Cu1 O1 2.321(5) .
Cu1 O1 2.321(5) 2_556
Cu1 N1 2.017(5) 2_556
Cu1 N1 2.017(5) .
Cu1 N2 2.014(5) .
Cu1 N2 2.014(5) 2_556
O1 N3 1.266(7) .
O2 C11 1.400(8) .
O2 C12 1.414(9) .
N1 C1 1.344(8) .
N1 C5 1.347(8) .
N2 C6 1.334(8) .
N2 C10 1.340(9) .
N3 C11 1.487(8) .
N3 C13 1.487(8) .
C1 H1 0.9300 .
C1 C2 1.383(10) .
C2 H2 0.9300 .
C2 C3 1.372(11) .
C3 H3 0.9300 .
C3 C4 1.371(10) .
C4 H4 0.9300 .
C4 C5 1.389(10) .
C5 C11 1.530(9) 2_556
C6 H6 0.9300 .
C6 C7 1.377(10) .
C7 H7 0.9300 .
C7 C8 1.350(11) .
C8 H8 0.9300 .
C8 C9 1.386(10) .
C9 H9 0.9300 .
C9 C10 1.385(9) .
C10 C11 1.534(9) .
C11 C5 1.530(9) 2_556
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.536(11) .
C13 C14 1.524(11) .
C13 C15 1.513(10) .
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_4
Cu1 O1 N3 C11 -2.0(7) .
Cu1 O1 N3 C13 -160.5(5) .
Cu1 N1 C1 C2 -178.4(5) .
Cu1 N1 C5 C4 178.2(5) .
Cu1 N1 C5 C11 -0.3(7) 2_556
Cu1 N2 C6 C7 180.0(5) .
Cu1 N2 C10 C9 -179.7(5) .
Cu1 N2 C10 C11 4.1(7) .
O1 N3 C11 O2 -177.3(6) .
O1 N3 C11 C5 -60.1(8) 2_556
O1 N3 C11 C10 62.4(8) .
O1 N3 C13 C12 -170.6(7) .
O1 N3 C13 C14 72.4(8) .
O1 N3 C13 C15 -52.7(8) .
O2 C12 C13 N3 -30.4(8) .
O2 C12 C13 C14 83.1(8) .
O2 C12 C13 C15 -145.2(7) .
N1 C1 C2 C3 0.7(10) .
N2 C6 C7 C8 -0.8(10) .
N2 C10 C11 O2 179.2(5) .
N2 C10 C11 N3 -65.7(7) .
N2 C10 C11 C5 57.1(7) 2_556
C1 N1 C5 C4 -0.2(9) .
C1 N1 C5 C11 -178.7(5) 2_556
C1 C2 C3 C4 -1.2(10) .
C2 C3 C4 C5 1.0(10) .
C3 C4 C5 N1 -0.3(10) .
C3 C4 C5 C11 178.1(6) 2_556
C5 N1 C1 C2 0.0(9) .
C6 N2 C10 C9 -0.8(9) .
C6 N2 C10 C11 -177.1(5) .
C6 C7 C8 C9 0.1(10) .
C7 C8 C9 C10 0.1(10) .
C8 C9 C10 N2 0.2(10) .
C8 C9 C10 C11 176.3(6) .
C9 C10 C11 O2 2.9(8) .
C9 C10 C11 N3 118.0(6) .
C9 C10 C11 C5 -119.2(6) 2_556
C10 N2 C6 C7 1.2(9) .
C11 O2 C12 C13 23.6(9) .
C11 N3 C13 C12 28.3(7) .
C11 N3 C13 C14 -88.7(7) .
C11 N3 C13 C15 146.3(6) .
C12 O2 C11 N3 -4.8(8) .
C12 O2 C11 C5 -122.7(7) 2_556
C12 O2 C11 C10 114.9(7) .
C13 N3 C11 O2 -16.6(7) .
C13 N3 C11 C5 100.6(6) 2_556
C13 N3 C11 C10 -136.9(6) .
