#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:04:09 +0300 (Sat, 06 May 2017) $
#$Revision: 196416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/56/1545602.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_1545602
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 Co N6 O4, 4(C2 H3 N)'
_chemical_formula_sum            'C38 H44 Cl6 Co N10 O4 Re'
_chemical_formula_weight         1162.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_audit_update_record
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.536(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5101(6)
_cell_length_b                   11.2475(4)
_cell_length_c                   15.7037(7)
_cell_measurement_reflns_used    8863
_cell_measurement_temperature    199.94(13)
_cell_measurement_theta_max      26.7660
_cell_measurement_theta_min      3.2260
_cell_volume                     2234.61(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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      199.94(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.8207
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00    5.00    --   -9.43 -99.00 -60.00   50
  2  ω    -20.00  30.00   1.00    5.00    --   -9.43 -99.00 120.00   50
  3  ω    -16.00  81.00   1.00    5.00    --   10.92  57.00 150.00   97
  4  ω    -62.00  33.00   1.00    5.00    --   10.92 -38.00-120.00   95
  5  ω    -59.00  38.00   1.00    5.00    --   10.92 -57.00   0.00   97
  6  ω    -20.00  51.00   1.00    5.00    --   10.92 -99.00 -90.00   71
  7  ω    -59.00  24.00   1.00    5.00    --   10.92 -57.00 -30.00   83
  8  ω    -12.00  78.00   1.00    5.00    --   10.92  38.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0476610000
_diffrn_orient_matrix_UB_12      -0.0038461000
_diffrn_orient_matrix_UB_13      -0.0119168000
_diffrn_orient_matrix_UB_21      -0.0055229000
_diffrn_orient_matrix_UB_22      0.0570093000
_diffrn_orient_matrix_UB_23      -0.0238869000
_diffrn_orient_matrix_UB_31      -0.0049821000
_diffrn_orient_matrix_UB_32      -0.0266807000
_diffrn_orient_matrix_UB_33      -0.0492693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37200
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.220
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.204
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0712
_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)+17.6831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4247
_reflns_number_total             5470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00752c2.cif
_cod_data_source_block           eb16206vt_200
_cod_depositor_comments
'Adding full bibliography for 1545597--1545607.cif.'
_cod_original_cell_volume        2234.61(17)
_cod_database_code               1545602
_chemical_oxdiff_formula         'C15 H16 Cl6 Co N3 O2 Re'
_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.
;
_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. Rigid body (RIGU) restrains
 N5, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C17, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
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), C19(H19A,H19B,
 H19C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.692
_oxdiff_exptl_absorpt_empirical_full_min 0.775
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.5000 0.5000 0.0000 0.02283(11) Uani 1 2 d S T P . .
Cl1 Cl -0.55581(15) 0.5115(2) 0.12658(13) 0.0411(5) Uani 1 1 d . . . . .
Cl2 Cl -0.5043(2) 0.29192(17) 0.0064(2) 0.0560(6) Uani 1 1 d . . . . .
Cl3 Cl -0.67810(13) 0.5002(2) -0.09813(12) 0.0404(4) Uani 1 1 d . . . . .
Co1 Co 0.0000 0.5000 0.5000 0.0201(2) Uani 1 2 d S T P . .
O1 O 0.0242(4) 0.4656(4) 0.3760(4) 0.0310(12) Uani 1 1 d . . . . .
O2 O 0.0963(4) 0.1666(5) 0.4019(4) 0.0349(13) Uani 1 1 d . . . . .
N1 N -0.0756(4) 0.3446(5) 0.4859(4) 0.0260(13) Uani 1 1 d . . . . .
N2 N -0.1327(5) 0.5935(5) 0.4356(4) 0.0264(13) Uani 1 1 d . . . . .
N3 N 0.0491(5) 0.3566(6) 0.3659(4) 0.0288(14) Uani 1 1 d . . . . .
C1 C -0.1641(6) 0.3319(7) 0.5059(5) 0.0302(17) Uani 1 1 d . . . . .
H1 H -0.1920 0.3979 0.5251 0.036 Uiso 1 1 calc R . . . .
C2 C -0.2146(6) 0.2232(7) 0.4986(6) 0.0357(18) Uani 1 1 d . . . . .
H2 H -0.2752 0.2163 0.5134 0.043 Uiso 1 1 calc R . . . .
C3 C -0.1743(7) 0.1258(7) 0.4692(6) 0.0386(19) Uani 1 1 d . . . . .
H3 H -0.2074 0.0522 0.4638 0.046 Uiso 1 1 calc R . . . .
C4 C -0.0833(6) 0.1382(7) 0.4476(5) 0.0308(16) Uani 1 1 d . . . . .
H4 H -0.0546 0.0735 0.4275 0.037 Uiso 1 1 calc R . . . .
C5 C -0.0371(5) 0.2479(7) 0.4564(5) 0.0253(15) Uani 1 1 d . . . . .
C6 C -0.2052(6) 0.5594(7) 0.3560(5) 0.0300(16) Uani 1 1 d . . . . .
H6 H -0.1925 0.4915 0.3275 0.036 Uiso 1 1 calc R . . . .
C7 C -0.2974(7) 0.6218(8) 0.3153(6) 0.0393(19) Uani 1 1 d . . . . .
H7 H -0.3450 0.5987 0.2589 0.047 Uiso 1 1 calc R . . . .
C8 C -0.3178(6) 0.7183(8) 0.3591(6) 0.0391(19) Uani 1 1 d . . . . .
H8 H -0.3812 0.7592 0.3338 0.047 Uiso 1 1 calc R . . . .
C9 C -0.2452(6) 0.7556(8) 0.4408(6) 0.0373(19) Uani 1 1 d . . . . .
H9 H -0.2584 0.8214 0.4711 0.045 Uiso 1 1 calc R . . . .
C10 C -0.1527(6) 0.6924(6) 0.4761(5) 0.0249(15) Uani 1 1 d . . . . .
C11 C 0.0650(6) 0.2684(6) 0.4379(5) 0.0268(15) Uani 1 1 d . . . . .
C12 C 0.0757(9) 0.1791(8) 0.3076(6) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.0051 0.1515 0.2725 0.064 Uiso 1 1 calc R . . . .
H12B H 0.1265 0.1345 0.2894 0.064 Uiso 1 1 calc R . . . .
C13 C 0.0865(7) 0.3152(8) 0.2937(6) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.2007(9) 0.3536(12) 0.3149(10) 0.082(4) Uani 1 1 d . . . . .
H14A H 0.2040 0.4387 0.3122 0.123 Uiso 1 1 calc GR . . . .
H14B H 0.2272 0.3193 0.2712 0.123 Uiso 1 1 calc GR . . . .
H14C H 0.2428 0.3271 0.3748 0.123 Uiso 1 1 calc GR . . . .
C15 C 0.0130(11) 0.3545(11) 0.2017(7) 0.076(4) Uani 1 1 d . . . . .
H15A H -0.0560 0.3216 0.1905 0.114 Uiso 1 1 calc GR . . . .
H15B H 0.0394 0.3274 0.1558 0.114 Uiso 1 1 calc GR . . . .
H15C H 0.0085 0.4397 0.2001 0.114 Uiso 1 1 calc GR . . . .
N4 N -0.2007(11) 0.1925(17) 0.2270(10) 0.146(7) Uani 1 1 d . U . A 1
C16 C -0.2759(11) 0.2219(13) 0.2363(9) 0.082(4) Uani 1 1 d . U . A 1
C17 C -0.3689(10) 0.2692(13) 0.2530(10) 0.095(4) Uani 1 1 d . U . A 1
H17A H -0.4042 0.3258 0.2066 0.143 Uiso 1 1 calc GR . . A 1
H17B H -0.3468 0.3074 0.3114 0.143 Uiso 1 1 calc GR . . A 1
H17C H -0.4163 0.2052 0.2520 0.143 Uiso 1 1 calc GR . . A 1
N5 N -0.3609(10) 0.4968(13) 0.4889(11) 0.113(4) Uani 1 1 d . U . B 1
C18 C -0.4385(13) 0.4803(17) 0.4352(14) 0.119(6) Uani 1 1 d . U . B 1
C19 C -0.5381(16) 0.457(3) 0.3628(15) 0.206(13) Uani 1 1 d . U . . .
H19A H -0.5412 0.5006 0.3096 0.309 Uiso 1 1 calc GR . . B .
H19B H -0.5954 0.4804 0.3818 0.309 Uiso 1 1 calc GR . . B .
H19C H -0.5437 0.3732 0.3492 0.309 Uiso 1 1 calc GR . . B .
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'
Co Co 0.3494 0.9721 '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
5 -12 -13 0.1726
-8 -12 12 0.1046
0 11 -13 0.1343
1 -12 11 0.1030
-20 3 0 0.0377
4 -16 -3 0.1696
20 -3 0 0.0377
-5 11 13 0.2147
4 16 1 0.1608
19 -2 3 0.0415
19 7 0 0.0747
-4 16 1 0.1613
17 10 -9 0.1108
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(9) 3_465 .
Cl2 Re1 Cl1 89.91(9) 3_465 3_465
Cl2 Re1 Cl1 90.09(9) 3_465 .
Cl2 Re1 Cl1 89.91(9) . .
Cl2 Re1 Cl1 90.09(9) . 3_465
Cl2 Re1 Cl2 180.0 3_465 .
Cl2 Re1 Cl3 90.36(10) 3_465 .
Cl2 Re1 Cl3 90.36(10) . 3_465
Cl2 Re1 Cl3 89.64(10) 3_465 3_465
Cl2 Re1 Cl3 89.64(10) . .
Cl3 Re1 Cl1 89.78(6) . .
Cl3 Re1 Cl1 89.78(6) 3_465 3_465
Cl3 Re1 Cl1 90.22(6) . 3_465
Cl3 Re1 Cl1 90.22(6) 3_465 .
Cl3 Re1 Cl3 180.0 . 3_465
O1 Co1 O1 180.0 3_566 .
N1 Co1 O1 88.6(2) 3_566 3_566
N1 Co1 O1 88.6(2) . .
N1 Co1 O1 91.4(2) . 3_566
N1 Co1 O1 91.4(2) 3_566 .
N1 Co1 N1 180.0 . 3_566
N1 Co1 N2 85.9(2) 3_566 .
N1 Co1 N2 94.1(2) . .
N1 Co1 N2 85.9(2) . 3_566
N1 Co1 N2 94.1(2) 3_566 3_566
N2 Co1 O1 88.2(2) 3_566 .
N2 Co1 O1 91.8(2) 3_566 3_566
N2 Co1 O1 88.2(2) . 3_566
N2 Co1 O1 91.8(2) . .
N2 Co1 N2 180.0(3) . 3_566
N3 O1 Co1 114.5(4) . .
C11 O2 C12 111.3(6) . .
C1 N1 Co1 121.9(5) . .
C1 N1 C5 118.2(6) . .
C5 N1 Co1 119.9(5) . .
C6 N2 Co1 123.1(5) . .
C6 N2 C10 118.1(6) . .
C10 N2 Co1 118.7(5) . .
O1 N3 C11 121.5(6) . .
O1 N3 C13 124.6(6) . .
C11 N3 C13 112.6(6) . .
N1 C1 H1 119.1 . .
N1 C1 C2 121.8(7) . .
C2 C1 H1 119.1 . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.3(7) . .
C3 C2 H2 120.3 . .
C2 C3 H3 120.3 . .
C2 C3 C4 119.3(7) . .
C4 C3 H3 120.3 . .
C3 C4 H4 120.8 . .
C5 C4 C3 118.4(7) . .
C5 C4 H4 120.8 . .
N1 C5 C4 122.9(7) . .
N1 C5 C11 115.2(6) . .
C4 C5 C11 121.9(6) . .
N2 C6 H6 119.0 . .
N2 C6 C7 122.1(7) . .
C7 C6 H6 119.0 . .
C6 C7 H7 120.6 . .
C8 C7 C6 118.8(8) . .
C8 C7 H7 120.6 . .
C7 C8 H8 119.7 . .
C7 C8 C9 120.6(8) . .
C9 C8 H8 119.7 . .
C8 C9 H9 121.1 . .
C10 C9 C8 117.8(8) . .
C10 C9 H9 121.1 . .
N2 C10 C9 122.6(7) . .
N2 C10 C11 115.8(7) . 3_566
C9 C10 C11 121.6(7) . 3_566
O2 C11 N3 103.0(5) . .
O2 C11 C5 111.9(6) . .
O2 C11 C10 110.1(6) . 3_566
N3 C11 C5 110.6(6) . .
N3 C11 C10 110.4(6) . 3_566
C10 C11 C5 110.5(6) 3_566 .
O2 C12 H12A 110.9 . .
O2 C12 H12B 110.9 . .
O2 C12 C13 104.5(7) . .
H12A C12 H12B 108.9 . .
C13 C12 H12A 110.9 . .
C13 C12 H12B 110.9 . .
N3 C13 C12 97.4(6) . .
N3 C13 C14 109.7(8) . .
N3 C13 C15 111.0(8) . .
C14 C13 C12 112.7(9) . .
C15 C13 C12 111.1(8) . .
C15 C13 C14 113.8(9) . .
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 . .
N4 C16 C17 175(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N5 C18 C19 178(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 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 2.3639(17) .
Re1 Cl1 2.3638(17) 3_465
Re1 Cl2 2.3441(19) .
Re1 Cl2 2.3441(19) 3_465
Re1 Cl3 2.3585(17) 3_465
Re1 Cl3 2.3585(17) .
Co1 O1 2.121(5) 3_566
Co1 O1 2.121(5) .
Co1 N1 1.997(6) .
Co1 N1 1.997(6) 3_566
Co1 N2 2.018(6) 3_566
Co1 N2 2.018(6) .
O1 N3 1.295(8) .
O2 C11 1.406(8) .
O2 C12 1.415(10) .
N1 C1 1.346(9) .
N1 C5 1.355(9) .
N2 C6 1.345(10) .
N2 C10 1.355(9) .
N3 C11 1.462(9) .
N3 C13 1.470(9) .
C1 H1 0.9300 .
C1 C2 1.385(11) .
C2 H2 0.9300 .
C2 C3 1.374(12) .
C3 H3 0.9300 .
C3 C4 1.393(11) .
C4 H4 0.9300 .
C4 C5 1.367(10) .
C5 C11 1.524(10) .
C6 H6 0.9300 .
C6 C7 1.377(11) .
C7 H7 0.9300 .
C7 C8 1.364(12) .
C8 H8 0.9300 .
C8 C9 1.379(12) .
C9 H9 0.9300 .
C9 C10 1.375(11) .
C10 C11 1.516(10) 3_566
C11 C10 1.516(10) 3_566
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.560(13) .
C13 C14 1.522(14) .
C13 C15 1.505(14) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
N4 C16 1.125(17) .
C16 C17 1.470(19) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
N5 C18 1.11(2) .
C18 C19 1.45(3) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 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
Co1 O1 N3 C11 -3.7(8) .
Co1 O1 N3 C13 -169.5(6) .
Co1 N1 C1 C2 -178.1(6) .
Co1 N1 C5 C4 178.2(6) .
Co1 N1 C5 C11 1.0(8) .
Co1 N2 C6 C7 177.0(6) .
Co1 N2 C10 C9 -174.4(6) .
Co1 N2 C10 C11 7.2(8) 3_566
O1 N3 C11 O2 -176.6(6) .
O1 N3 C11 C5 63.6(8) .
O1 N3 C11 C10 -59.0(8) 3_566
O1 N3 C13 C12 -167.7(7) .
O1 N3 C13 C14 74.9(11) .
O1 N3 C13 C15 -51.7(11) .
O2 C12 C13 N3 -32.1(9) .
O2 C12 C13 C14 82.9(10) .
O2 C12 C13 C15 -148.0(8) .
N1 C1 C2 C3 -0.7(13) .
N1 C5 C11 O2 -176.1(6) .
N1 C5 C11 N3 -61.8(8) .
N1 C5 C11 C10 60.8(8) 3_566
N2 C6 C7 C8 -2.9(12) .
C1 N1 C5 C4 -1.0(11) .
C1 N1 C5 C11 -178.3(6) .
C1 C2 C3 C4 0.1(13) .
C2 C3 C4 C5 0.0(12) .
C3 C4 C5 N1 0.5(11) .
C3 C4 C5 C11 177.5(7) .
C4 C5 C11 O2 6.6(10) .
C4 C5 C11 N3 120.9(7) .
C4 C5 C11 C10 -116.5(8) 3_566
C5 N1 C1 C2 1.2(11) .
C6 N2 C10 C9 2.5(10) .
C6 N2 C10 C11 -175.8(6) 3_566
C6 C7 C8 C9 2.8(13) .
C7 C8 C9 C10 -0.2(13) .
C8 C9 C10 N2 -2.6(11) .
C8 C9 C10 C11 175.7(7) 3_566
C10 N2 C6 C7 0.2(11) .
C11 O2 C12 C13 30.5(10) .
C11 N3 C13 C12 25.4(9) .
C11 N3 C13 C14 -92.0(9) .
C11 N3 C13 C15 141.4(8) .
C12 O2 C11 N3 -14.1(8) .
C12 O2 C11 C5 104.8(8) .
C12 O2 C11 C10 -131.9(7) 3_566
C13 N3 C11 O2 -9.2(8) .
C13 N3 C11 C5 -129.0(7) .
C13 N3 C11 C10 108.4(7) 3_566
loop_
_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
5.1180 -11.8150 -13.0449 -0.0430 -0.3902 0.9324
-8.1033 -11.8476 12.0006 0.2888 -0.9173 -0.2348
0.1091 10.8644 -12.9998 0.1079 0.9293 0.3501
0.9089 -11.8478 10.9943 -0.1288 -0.9431 -0.2301
-20.0088 2.9617 0.0160 0.9421 0.2790 0.0199
4.0324 -15.7729 -3.0363 -0.0953 -0.8489 0.5503
20.0088 -2.9617 -0.0160 -0.9421 -0.2790 -0.0199
-5.1177 10.8290 13.0431 0.0468 0.3341 -0.9061
3.9881 15.7743 1.0290 -0.2630 0.8527 -0.4914
18.9822 -1.9797 2.9910 -0.9327 -0.2891 -0.1891
19.0054 6.8987 0.0030 -0.9324 0.2883 -0.2789
-4.0151 15.7757 1.0332 0.1184 0.8969 -0.4518
17.0815 9.8697 -9.0043 -0.7448 0.6834 0.0952
