#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:04:09 +0300 (Sat, 06 May 2017) $
#$Revision: 196416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/56/1545607.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_1545607
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 Cu N6 O4'
_chemical_formula_sum            'C30 H32 Cl6 Cu N6 O4 Re'
_chemical_formula_weight         1003.05
_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                107.565(3)
_cell_angle_beta                 102.333(2)
_cell_angle_gamma                93.278(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0389(2)
_cell_length_b                   10.6038(3)
_cell_length_c                   10.8240(3)
_cell_measurement_reflns_used    11493
_cell_measurement_temperature    119.93(17)
_cell_measurement_theta_max      76.0250
_cell_measurement_theta_min      4.3900
_cell_volume                     851.99(4)
_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      119.93(17)
_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 0.989
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  125.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega -113.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -70.00   27.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   57.0000    0.0000 97

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

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   87.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega   87.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega   87.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 19 omega   94.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -121.0000  -74.3829 81

#__ type_ start__ end____ width___ exp.time_
 24 omega -117.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
 25 omega -117.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
 26 omega -117.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000   60.0000 105

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

#__ type_ start__ end____ width___ exp.time_
 28 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
 29 omega   83.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega   66.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 31 omega   87.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 56
;
_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      0.0389364000
_diffrn_orient_matrix_UB_12      0.1033416000
_diffrn_orient_matrix_UB_13      -0.0674611000
_diffrn_orient_matrix_UB_21      0.1600964000
_diffrn_orient_matrix_UB_22      0.0640332000
_diffrn_orient_matrix_UB_23      0.1150558000
_diffrn_orient_matrix_UB_31      0.1095514000
_diffrn_orient_matrix_UB_32      -0.0940520000
_diffrn_orient_matrix_UB_33      -0.0767558000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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            13972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.269
_diffrn_reflns_theta_min         4.411
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34335
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1824
_exptl_crystal_size_mid          0.1109
_exptl_crystal_size_min          0.0264
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0195
_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)+(0.0295P)²+0.4866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3495
_reflns_number_total             3525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00752c2.cif
_cod_data_source_block           eb4301_refinalized
_cod_depositor_comments
'Adding full bibliography for 1545597--1545607.cif.'
_cod_original_cell_volume        851.99(5)
_cod_database_code               1545607
_chemical_oxdiff_formula         'C16 H16 Cl6 Cu N3 O2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP196'
_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 99.97
_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. Others
 Sof(C12)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(2)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
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), C17(H17A,H17B,H17C)
;
_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 0.0000 1.0000 0.5000 0.01401(5) Uani 1 2 d S T P . .
Cl1 Cl -0.03757(7) 0.76992(5) 0.38023(5) 0.02128(11) Uani 1 1 d . . . . .
Cl2 Cl -0.13113(7) 0.95819(6) 0.66291(5) 0.02317(11) Uani 1 1 d . . . . .
Cl3 Cl 0.27013(7) 0.98085(5) 0.62563(5) 0.02067(11) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 1.0000 0.01342(9) Uani 1 2 d S T P . .
O1 O 0.2173(2) 0.52692(17) 0.92885(17) 0.0209(3) Uani 1 1 d . . . . .
O2 O 0.2530(2) 0.62211(18) 0.65345(17) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.5595(2) 0.67309(18) 0.96883(19) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.4969(2) 0.40841(18) 0.80730(18) 0.0158(3) Uani 1 1 d . . . . .
N3 N 0.1950(2) 0.56343(19) 0.82563(19) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.6854(3) 0.7666(2) 1.0566(2) 0.0206(4) Uani 1 1 d . . . . .
H1 H 0.7438 0.7513 1.1358 0.025 Uiso 1 1 calc R . . . .
C2 C 0.7319(3) 0.8841(2) 1.0349(2) 0.0246(5) Uani 1 1 d . . . . .
H2 H 0.8216 0.9485 1.0978 0.029 Uiso 1 1 calc R . . . .
C3 C 0.6455(3) 0.9064(2) 0.9196(3) 0.0252(5) Uani 1 1 d . . . . .
H3 H 0.6760 0.9861 0.9023 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5137(3) 0.8108(2) 0.8294(2) 0.0209(4) Uani 1 1 d . . . . .
H4 H 0.4513 0.8247 0.7506 0.025 Uiso 1 1 calc R . . . .
C5 C 0.4759(3) 0.6952(2) 0.8577(2) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.5751(3) 0.2996(2) 0.7707(2) 0.0211(4) Uani 1 1 d . . . . .
H6 H 0.6343 0.2667 0.8379 0.025 Uiso 1 1 calc R . . . .
C7 C 0.5728(3) 0.2336(2) 0.6390(3) 0.0252(5) Uani 1 1 d . . . . .
H7 H 0.6299 0.1570 0.6157 0.030 Uiso 1 1 calc R . . . .
C8 C 0.4859(3) 0.2816(3) 0.5424(3) 0.0261(5) Uani 1 1 d . . . . .
H8 H 0.4814 0.2376 0.4510 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4048(3) 0.3943(2) 0.5786(2) 0.0223(4) Uani 1 1 d . . . . .
H9 H 0.3444 0.4286 0.5129 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4138(3) 0.4556(2) 0.7122(2) 0.0161(4) Uani 1 1 d . . . . .
C11 C 0.3356(3) 0.5837(2) 0.7606(2) 0.0177(4) Uani 1 1 d . . . . .
C12 C 0.1087(9) 0.6905(11) 0.6893(9) 0.028(2) Uani 0.511(19) 1 d . . . A 2
H12A H 0.0137 0.6740 0.6089 0.033 Uiso 0.511(19) 1 calc R . . A 2
H12B H 0.1449 0.7879 0.7289 0.033 Uiso 0.511(19) 1 calc R . . A 2
C13 C 0.0510(3) 0.6369(2) 0.7879(3) 0.0231(5) Uani 1 1 d . . . . .
C14 C 0.0706(9) 0.7729(8) 0.872(2) 0.030(2) Uani 0.53(4) 1 d . . . A 1
H14A H 0.0762 0.7757 0.9642 0.045 Uiso 0.53(4) 1 calc GR . . A 1
H14B H -0.0276 0.8155 0.8409 0.045 Uiso 0.53(4) 1 calc GR . . A 1
H14C H 0.1767 0.8207 0.8686 0.045 Uiso 0.53(4) 1 calc GR . . A 1
C15 C -0.1177(3) 0.5532(3) 0.7641(3) 0.0336(6) Uani 1 1 d . . . . .
H15A H -0.1272 0.4709 0.6895 0.050 Uiso 1 1 calc GR . . . .
H15B H -0.2123 0.6034 0.7425 0.050 Uiso 1 1 calc GR . . . .
H15C H -0.1235 0.5310 0.8447 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.0750(7) 0.6215(11) 0.6419(8) 0.022(2) Uani 0.489(19) 1 d . . . A 1
H16A H 0.0107 0.5368 0.5767 0.026 Uiso 0.489(19) 1 calc R . . A 1
H16B H 0.0340 0.6967 0.6128 0.026 Uiso 0.489(19) 1 calc R . . A 1
C17 C 0.0644(12) 0.7606(10) 0.925(2) 0.031(3) Uani 0.47(4) 1 d . . . A 2
H17A H 0.0417 0.7255 0.9944 0.046 Uiso 0.47(4) 1 calc GR . . A 2
H17B H -0.0205 0.8198 0.9074 0.046 Uiso 0.47(4) 1 calc GR . . A 2
H17C H 0.1799 0.8106 0.9544 0.046 Uiso 0.47(4) 1 calc GR . . 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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 -2 0.0558 4.9066 -2.0825 -2.3668 0.1355 0.3799 0.9151
-3 -3 -2 0.0822 -3.3192 -3.1439 -1.8063 -0.3323 -0.9405 0.0707
-5 2 3 0.0508 -4.7885 2.3304 2.5329 -0.1165 -0.3260 -0.9382
1 6 -4 0.0132 1.4414 6.3113 -3.9445 0.9744 0.1811 -0.1329
-2 7 0 0.0174 -1.5896 6.5395 -0.4007 0.6409 0.1181 -0.7584
-1 -6 4 0.0132 -1.4414 -6.3113 3.9445 -0.9744 -0.1811 0.1329
0 -5 6 0.0197 -0.0000 -5.0000 6.0000 -0.9215 0.3702 0.0097
2 -3 5 0.0380 2.0000 -3.0000 5.0000 -0.5695 0.7034 0.1175
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 180.0 2_576 .
Cl1 Re1 Cl2 90.962(19) 2_576 2_576
Cl1 Re1 Cl2 90.963(19) . .
Cl1 Re1 Cl2 89.037(19) . 2_576
Cl1 Re1 Cl2 89.038(19) 2_576 .
Cl2 Re1 Cl2 180.0 . 2_576
Cl3 Re1 Cl1 89.866(18) . 2_576
Cl3 Re1 Cl1 90.134(19) 2_576 2_576
Cl3 Re1 Cl1 89.865(18) 2_576 .
Cl3 Re1 Cl1 90.135(18) . .
Cl3 Re1 Cl2 90.201(19) . 2_576
Cl3 Re1 Cl2 90.202(19) 2_576 .
Cl3 Re1 Cl2 89.798(19) 2_576 2_576
Cl3 Re1 Cl2 89.799(19) . .
Cl3 Re1 Cl3 180.0 2_576 .
O1 Cu1 O1 180.0 2_667 .
N1 Cu1 O1 86.32(7) . .
N1 Cu1 O1 93.68(7) 2_667 .
N1 Cu1 O1 93.68(7) . 2_667
N1 Cu1 O1 86.32(7) 2_667 2_667
N1 Cu1 N1 180.00(3) 2_667 .
N2 Cu1 O1 87.56(7) 2_667 2_667
N2 Cu1 O1 92.44(7) . 2_667
N2 Cu1 O1 92.44(7) 2_667 .
N2 Cu1 O1 87.56(7) . .
N2 Cu1 N1 87.08(8) 2_667 2_667
N2 Cu1 N1 92.92(8) . 2_667
N2 Cu1 N1 87.08(8) . .
N2 Cu1 N1 92.92(8) 2_667 .
N2 Cu1 N2 180.0 . 2_667
N3 O1 Cu1 110.96(13) . .
C11 O2 C12 108.4(3) . .
C11 O2 C16 113.0(3) . .
C1 N1 Cu1 121.08(15) . .
C5 N1 Cu1 119.83(15) . .
C5 N1 C1 119.1(2) . .
C6 N2 Cu1 121.28(16) . .
C6 N2 C10 118.8(2) . .
C10 N2 Cu1 119.94(15) . .
O1 N3 C11 123.36(18) . .
O1 N3 C13 122.62(18) . .
C13 N3 C11 110.44(18) . .
N1 C1 H1 119.0 . .
N1 C1 C2 122.0(2) . .
C2 C1 H1 119.0 . .
C1 C2 H2 120.6 . .
C1 C2 C3 118.8(2) . .
C3 C2 H2 120.6 . .
C2 C3 H3 120.3 . .
C2 C3 C4 119.5(2) . .
C4 C3 H3 120.3 . .
C3 C4 H4 120.9 . .
C5 C4 C3 118.2(2) . .
C5 C4 H4 120.9 . .
N1 C5 C4 122.5(2) . .
N1 C5 C11 116.51(19) . .
C4 C5 C11 121.0(2) . .
N2 C6 H6 118.8 . .
N2 C6 C7 122.5(2) . .
C7 C6 H6 118.8 . .
C6 C7 H7 120.8 . .
C8 C7 C6 118.3(2) . .
C8 C7 H7 120.8 . .
C7 C8 H8 120.0 . .
C7 C8 C9 119.9(2) . .
C9 C8 H8 120.0 . .
C8 C9 H9 120.8 . .
C10 C9 C8 118.5(2) . .
C10 C9 H9 120.8 . .
N2 C10 C9 122.0(2) . .
N2 C10 C11 116.32(19) . .
C9 C10 C11 121.6(2) . .
O2 C11 N3 103.28(17) . .
O2 C11 C5 110.65(18) . .
O2 C11 C10 110.95(18) . .
N3 C11 C5 110.37(18) . .
N3 C11 C10 111.53(18) . .
C10 C11 C5 109.92(17) . .
O2 C12 H12A 110.2 . .
O2 C12 H12B 110.2 . .
O2 C12 C13 107.5(4) . .
H12A C12 H12B 108.5 . .
C13 C12 H12A 110.2 . .
C13 C12 H12B 110.2 . .
N3 C13 C12 101.9(3) . .
N3 C13 C15 109.7(2) . .
N3 C13 C16 96.1(3) . .
N3 C13 C17 103.4(5) . .
C12 C13 C15 125.8(5) . .
C12 C13 C17 108.6(9) . .
C14 C13 N3 113.8(5) . .
C14 C13 C15 117.0(5) . .
C14 C13 C16 113.5(10) . .
C15 C13 C16 104.3(4) . .
C15 C13 C17 105.3(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 . .
O2 C16 C13 104.9(4) . .
O2 C16 H16A 110.8 . .
O2 C16 H16B 110.8 . .
C13 C16 H16A 110.8 . .
C13 C16 H16B 110.8 . .
H16A C16 H16B 108.8 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 Cl1 2.3587(5) 2_576
Re1 Cl1 2.3587(5) .
Re1 Cl2 2.3727(5) .
Re1 Cl2 2.3727(5) 2_576
Re1 Cl3 2.3583(5) 2_576
Re1 Cl3 2.3583(5) .
Cu1 O1 2.3021(16) 2_667
Cu1 O1 2.3021(16) .
Cu1 N1 2.0135(18) .
Cu1 N1 2.0135(18) 2_667
Cu1 N2 2.0116(18) .
Cu1 N2 2.0117(18) 2_667
O1 N3 1.270(3) .
O2 C11 1.392(3) .
O2 C12 1.463(6) .
O2 C16 1.409(5) .
N1 C1 1.347(3) .
N1 C5 1.340(3) .
N2 C6 1.340(3) .
N2 C10 1.346(3) .
N3 C11 1.491(3) .
N3 C13 1.485(3) .
C1 H1 0.9500 .
C1 C2 1.382(3) .
C2 H2 0.9500 .
C2 C3 1.386(4) .
C3 H3 0.9500 .
C3 C4 1.393(4) .
C4 H4 0.9500 .
C4 C5 1.383(3) .
C5 C11 1.538(3) .
C6 H6 0.9500 .
C6 C7 1.382(4) .
C7 H7 0.9500 .
C7 C8 1.375(4) .
C8 H8 0.9500 .
C8 C9 1.387(4) .
C9 H9 0.9500 .
C9 C10 1.379(3) .
C10 C11 1.525(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.492(6) .
C13 C14 1.433(8) .
C13 C15 1.506(3) .
C13 C16 1.593(7) .
C13 C17 1.633(13) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
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
Cu1 O1 N3 C11 0.7(3)
Cu1 O1 N3 C13 -155.94(17)
Cu1 N1 C1 C2 177.85(18)
Cu1 N1 C5 C4 -178.57(17)
Cu1 N1 C5 C11 0.6(3)
Cu1 N2 C6 C7 179.01(18)
Cu1 N2 C10 C9 -178.43(17)
Cu1 N2 C10 C11 3.7(2)
O1 N3 C11 O2 179.80(19)
O1 N3 C11 C5 -61.9(3)
O1 N3 C11 C10 60.6(3)
O1 N3 C13 C12 164.0(5)
O1 N3 C13 C14 72.6(9)
O1 N3 C13 C15 -60.7(3)
O1 N3 C13 C16 -168.4(4)
O1 N3 C13 C17 51.3(8)
O2 C12 C13 N3 12.9(8)
O2 C12 C13 C15 -112.4(5)
O2 C12 C13 C17 121.7(7)
N1 C1 C2 C3 0.4(4)
N1 C5 C11 O2 176.83(18)
N1 C5 C11 N3 63.1(2)
N1 C5 C11 C10 -60.3(2)
N2 C6 C7 C8 -0.4(4)
N2 C10 C11 O2 -179.79(18)
N2 C10 C11 N3 -65.2(2)
N2 C10 C11 C5 57.5(2)
N3 C13 C16 O2 -32.5(6)
C1 N1 C5 C4 -0.1(3)
C1 N1 C5 C11 179.12(19)
C1 C2 C3 C4 0.5(4)
C2 C3 C4 C5 -1.2(4)
C3 C4 C5 N1 1.0(3)
C3 C4 C5 C11 -178.2(2)
C4 C5 C11 O2 -4.0(3)
C4 C5 C11 N3 -117.7(2)
C4 C5 C11 C10 118.9(2)
C5 N1 C1 C2 -0.6(3)
C6 N2 C10 C9 1.0(3)
C6 N2 C10 C11 -176.86(19)
C6 C7 C8 C9 0.6(4)
C7 C8 C9 C10 -0.1(4)
C8 C9 C10 N2 -0.8(3)
C8 C9 C10 C11 177.0(2)
C9 C10 C11 O2 2.4(3)
C9 C10 C11 N3 116.9(2)
C9 C10 C11 C5 -120.3(2)
C10 N2 C6 C7 -0.4(3)
C11 O2 C12 C13 -27.7(8)
C11 O2 C16 C13 23.4(8)
C11 N3 C13 C12 4.7(5)
C11 N3 C13 C14 -86.7(9)
C11 N3 C13 C15 140.0(2)
C11 N3 C13 C16 32.3(4)
C11 N3 C13 C17 -108.0(8)
C12 O2 C11 N3 29.2(5)
C12 O2 C11 C5 -88.9(5)
C12 O2 C11 C10 148.8(5)
C13 N3 C11 O2 -21.1(2)
C13 N3 C11 C5 97.2(2)
C13 N3 C11 C10 -140.32(19)
C14 C13 C16 O2 86.8(7)
C15 C13 C16 O2 -144.7(5)
C16 O2 C11 N3 -2.8(6)
C16 O2 C11 C5 -120.9(5)
C16 O2 C11 C10 116.8(5)
