#------------------------------------------------------------------------------
#$Date: 2024-06-06 04:20:59 +0300 (Thu, 06 Jun 2024) $
#$Revision: 292224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248770.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_7248770
loop_
_publ_author_name
'Łyczko, Krzysztof'
'Pogorzelska, Anna'
'Częścik, Urszula'
'Koronkiewicz, Mirosława'
'Rode, Joanna E.'
'Bednarek, Elżbieta'
'Kawęcki, Robert'
'Węgrzyńska, Karolina'
'Baraniak, Anna'
'Milczarek, Małgorzata'
'Dobrowolski, Jan Cz.'
_publ_section_title
;
 Tricarbonyl rhenium(i) complexes with 8-hydroxyquinolines: structural,
 chemical, antibacterial, and anticancer characteristics
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              18080
_journal_page_last               18092
_journal_paper_doi               10.1039/D4RA03141E
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C16 H12 N3 O4 Re'
_chemical_formula_sum            'C16 H12 N3 O4 Re'
_chemical_formula_weight         496.49
_chemical_name_systematic
;
tricarbonyl-imidazole-(2-methylquinolin-8-olato-N,O)-rhenium(I)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.939(2)
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                93.3929(17)
_cell_formula_units_Z            2
_cell_length_a                   7.37137(15)
_cell_length_b                   8.22667(18)
_cell_length_c                   12.8439(4)
_cell_measurement_reflns_used    14606
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.4500
_cell_measurement_theta_min      3.5690
_cell_volume                     747.38(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0131
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  21.00   1.00    1.00    --    0.00 -57.00   0.00   90
  2  ω    -26.00  72.00   1.00    1.00    --    0.00  37.00 -90.00   98
  3  ω    -21.00  30.00   1.00    1.00    --    0.00 -77.00  90.00   51
  4  ω    -21.00  30.00   1.00    1.00    --    0.00 -77.00  60.00   51
  5  ω     33.00 123.00   1.00    1.00    --   54.00  57.00 -60.00   90
  6  ω     31.00 121.00   1.00    1.00    --   54.00  64.00 -20.50   90
  7  ω     33.00 123.00   1.00    1.00    --   54.00  57.00-150.00   90
  8  ω     33.00 123.00   1.00    1.00    --   54.00  57.00  60.00   90
  9  ω     33.00 123.00   1.00    1.00    --   54.00  57.00  30.00   90
 10  ω    -16.00  84.00   1.00    1.00    --   54.00 -77.00-150.00  100
 11  ω     33.00 123.00   1.00    1.00    --   54.00  57.00 -30.00   90
 12  ω     33.00 123.00   1.00    1.00    --   54.00  57.00 -90.00   90
 13  ω     33.00 123.00   1.00    1.00    --   54.00  57.00  90.00   90
 14  ω     33.00 123.00   1.00    1.00    --   54.00  57.00-180.00   90
 15  ω     31.00 121.00   1.00    1.00    --   54.00  64.00 142.04   90
 16  ω      6.00  96.00   1.00    1.00    --   54.00 -99.00 -60.00   90
 17  ω     33.00 123.00   1.00    1.00    --   54.00  57.00 120.00   90
 18  ω    -15.00  75.00   1.00    1.00    --   54.00 -57.00  90.00   90
 19  ω     32.00 122.00   1.00    1.00    --   54.00  63.00-122.69   90
 20  ω    -16.00  84.00   1.00    1.00    --   54.00 -77.00   0.00  100
 21  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 -30.00   92
 22  ω     86.00 176.00   1.00    1.00    --  108.00  63.00  60.00   90
 23  ω     86.00 176.00   1.00    1.00    --  108.00  63.00-180.00   90
 24  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 -60.00   90
 25  ω     86.00 178.00   1.00    1.00    --  108.00  50.00-120.00   92
 26  ω     86.00 178.00   1.00    1.00    --  108.00  50.00  30.00   92
 27  ω     87.00 178.00   1.00    1.00    --  108.00  52.00 -38.84   91
 28  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 -90.00   90
 29  ω     36.00 107.00   1.00    1.00    --  108.00 -91.00-180.00   71
 30  ω     36.00 109.00   1.00    1.00    --  108.00-111.00-180.00   73
 31  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 -30.00   90
 32  ω     86.00 178.00   1.00    1.00    --  108.00  50.00-150.00   92
 33  ω     86.00 176.00   1.00    1.00    --  108.00  61.00  73.91   90
 34  ω     86.00 178.00   1.00    1.00    --  108.00  50.00-180.00   92
 35  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 120.00   92
 36  ω     86.00 176.00   1.00    1.00    --  108.00  63.00  90.00   90
 37  ω     36.00 109.00   1.00    1.00    --  108.00-111.00 -60.00   73
 38  ω     86.00 176.00   1.00    1.00    --  108.00  63.00  30.00   90
 39  ω     86.00 178.00   1.00    1.00    --  108.00  50.00   0.00   92
 40  ω     40.00 130.00   1.00    1.00    --  108.00 -63.00 -30.00   90
 41  ω     36.00 107.00   1.00    1.00    --  108.00 -91.00 -30.00   71
 42  ω     82.00 178.00   1.00    1.00    --  108.00  37.00  30.00   96
 43  ω     86.00 176.00   1.00    1.00    --  108.00  63.00-120.00   90
 44  ω     36.00 107.00   1.00    1.00    --  108.00 -91.00  30.00   71
 45  ω    104.00 178.00   1.00    1.00    --  108.00 111.00   0.00   74
 46  ω     86.00 178.00   1.00    1.00    --  108.00  50.00  60.00   92
 47  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 120.00   90
 48  ω     38.00 138.00   1.00    1.00    --  108.00 -77.00  90.00  100
 49  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 -90.00   92
 50  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 150.00   92
 51  ω     86.00 176.00   1.00    1.00    --  108.00  63.00   0.00   90
 52  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 150.00   90
 53  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 -60.00   92
 54  ω     82.00 178.00   1.00    1.00    --  108.00  37.00-120.00   96
 55  ω    -73.00  73.00   1.00    1.00    --    0.00   0.00-120.00  146
 56  ω    -73.00  73.00   1.00    1.00    --    0.00   0.00-150.00  146
 57  ω    -21.00  30.00   1.00    1.00    --    0.00 -77.00 150.00   51
 58  ω    -73.00  73.00   1.00    1.00    --    0.00   0.00-180.00  146
 59  ω     28.00 126.00   1.00    1.00    --   54.00  37.00 -30.00   98
 60  ω     10.00 127.00   1.00    1.00    --   54.00  19.00  60.00  117
 61  ω     33.00 123.00   1.00    1.00    --   54.00  57.00-120.00   90
 62  ω    -19.00 127.00   1.00    1.00    --   54.00   0.00-150.00  146
 63  ω    -19.00 127.00   1.00    1.00    --   54.00   0.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1057453000
_diffrn_orient_matrix_UB_12      -0.1562381000
_diffrn_orient_matrix_UB_13      -0.0007273000
_diffrn_orient_matrix_UB_21      0.1812996000
_diffrn_orient_matrix_UB_22      0.1123493000
_diffrn_orient_matrix_UB_23      0.0253534000
_diffrn_orient_matrix_UB_31      -0.0152574000
_diffrn_orient_matrix_UB_32      0.0281997000
_diffrn_orient_matrix_UB_33      0.1221751000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.541
_diffrn_reflns_theta_min         3.580
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+0.4718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2735
_reflns_number_total             2824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03141e2.cif
_cod_data_source_block           5-re(co)3(meQ)him
_cod_database_code               7248770
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C16 H12 N3 O4 Re1'
_chemical_oxdiff_usercomment     'orange plate, Cu, 100K, 0.10x0.06x0.02'
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C5(H5), C8(H8), C10(H10), C6(H6), C16(H16), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.085
_oxdiff_exptl_absorpt_empirical_full_min 0.769
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 0.15844(2) 0.26441(2) 0.65390(2) 0.00964(5) Uani 1 1 d . . . . .
O4 O 0.0612(2) 0.5008(2) 0.72421(16) 0.0124(4) Uani 1 1 d . . . . .
C3 C -0.0511(4) 0.1287(3) 0.6694(2) 0.0130(5) Uani 1 1 d . . . . .
O3 O -0.1775(2) 0.0461(2) 0.68167(17) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.0021(3) 0.2708(2) 0.42563(17) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.4055(3) 0.4252(3) 0.65207(19) 0.0116(4) Uani 1 1 d . . . . .
C2 C 0.2698(3) 0.0618(3) 0.5896(2) 0.0137(5) Uani 1 1 d . . . . .
O2 O 0.3370(2) -0.0578(2) 0.55004(17) 0.0178(4) Uani 1 1 d . . . . .
N1 N 0.2462(3) 0.3081(3) 0.82855(19) 0.0119(4) Uani 1 1 d . . . . .
C1 C 0.0621(3) 0.2661(3) 0.5107(3) 0.0143(6) Uani 1 1 d . . . . .
N3 N 0.6945(3) 0.5137(3) 0.6567(2) 0.0138(5) Uani 1 1 d . . . . .
C4 C 0.3253(4) 0.2047(4) 0.8810(3) 0.0166(6) Uani 1 1 d . . . . .
C11 C 0.1099(3) 0.5651(3) 0.8298(2) 0.0143(5) Uani 1 1 d . . . . .
C12 C 0.2035(3) 0.4630(3) 0.8886(2) 0.0140(5) Uani 1 1 d . . . . .
C15 C 0.5946(4) 0.6485(3) 0.6539(3) 0.0176(6) Uani 1 1 d . . . . .
H15 H 0.641068 0.758908 0.654191 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5767(3) 0.3821(3) 0.6552(2) 0.0128(5) Uani 1 1 d . . . . .
H14 H 0.610856 0.272994 0.656326 0.015 Uiso 1 1 calc R U . . .
C5 C 0.3643(4) 0.2547(4) 0.9951(3) 0.0211(6) Uani 1 1 d . . . . .
H5 H 0.418445 0.179312 1.031010 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2000(4) 0.6846(4) 1.0561(3) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.227065 0.725282 1.132366 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2432(4) 0.5209(4) 1.0019(3) 0.0184(6) Uani 1 1 d . . . . .
C13 C 0.3738(4) 0.0362(4) 0.8182(3) 0.0224(6) Uani 1 1 d . . . . .
H13A H 0.267032 -0.023727 0.770214 0.034 Uiso 1 1 calc R U . . .
H13B H 0.412769 -0.029786 0.868346 0.034 Uiso 1 1 calc R U . . .
H13C H 0.473614 0.051588 0.774791 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0730(4) 0.7253(3) 0.8859(3) 0.0188(6) Uani 1 1 d . . . . .
H10 H 0.015664 0.796396 0.847824 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3257(4) 0.4082(4) 1.0540(3) 0.0210(6) Uani 1 1 d . . . . .
H6 H 0.354070 0.440217 1.130364 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4167(4) 0.5932(3) 0.6505(2) 0.0158(6) Uani 1 1 d . . . . .
H16 H 0.315848 0.659130 0.647446 0.019 Uiso 1 1 calc R U . . .
C9 C 0.1191(4) 0.7842(4) 0.9982(3) 0.0229(7) Uani 1 1 d . . . . .
H9 H 0.093787 0.895184 1.034784 0.027 Uiso 1 1 calc R U . . .
H3 H 0.810(4) 0.517(4) 0.670(3) 0.014(8) Uiso 1 1 d . . . . .
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'
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_
_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
_geom_angle_publ_flag
O4 Re1 N2 81.83(7) . . ?
O4 Re1 N1 76.70(8) . . ?
C3 Re1 O4 96.65(9) . . ?
C3 Re1 N2 174.77(10) . . ?
C3 Re1 C2 89.07(11) . . ?
C3 Re1 N1 89.67(10) . . ?
C3 Re1 C1 91.31(11) . . ?
N2 Re1 N1 85.11(8) . . ?
C2 Re1 O4 174.25(8) . . ?
C2 Re1 N2 92.43(9) . . ?
C2 Re1 N1 102.79(10) . . ?
C1 Re1 O4 92.52(9) . . ?
C1 Re1 N2 93.75(10) . . ?
C1 Re1 C2 87.96(12) . . ?
C1 Re1 N1 169.22(9) . . ?
C11 O4 Re1 115.79(15) . . ?
O3 C3 Re1 178.2(2) . . ?
C14 N2 Re1 126.80(17) . . ?
C14 N2 C16 105.8(2) . . ?
C16 N2 Re1 127.37(17) . . ?
O2 C2 Re1 178.9(2) . . ?
C4 N1 Re1 129.4(2) . . ?
C4 N1 C12 118.4(2) . . ?
C12 N1 Re1 112.17(17) . . ?
O1 C1 Re1 178.3(2) . . ?
C15 N3 H3 126(2) . . ?
C14 N3 C15 107.7(2) . . ?
C14 N3 H3 125(2) . . ?
N1 C4 C5 120.6(3) . . ?
N1 C4 C13 119.6(3) . . ?
C5 C4 C13 119.8(3) . . ?
O4 C11 C12 118.6(2) . . ?
O4 C11 C10 123.1(3) . . ?
C10 C11 C12 118.3(3) . . ?
N1 C12 C11 116.4(3) . . ?
N1 C12 C7 123.4(2) . . ?
C7 C12 C11 120.2(3) . . ?
N3 C15 H15 126.7 . . ?
C16 C15 N3 106.5(2) . . ?
C16 C15 H15 126.7 . . ?
N2 C14 N3 110.8(2) . . ?
N2 C14 H14 124.6 . . ?
N3 C14 H14 124.6 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C12 C7 C8 119.3(3) . . ?
C12 C7 C6 116.4(3) . . ?
C6 C7 C8 124.3(3) . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N2 C16 H16 125.4 . . ?
C15 C16 N2 109.2(2) . . ?
C15 C16 H16 125.4 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O4 2.1162(17) . ?
Re1 C3 1.906(3) . ?
Re1 N2 2.192(2) . ?
Re1 C2 1.923(3) . ?
Re1 N1 2.213(2) . ?
Re1 C1 1.920(3) . ?
O4 C11 1.332(3) . ?
C3 O3 1.166(3) . ?
O1 C1 1.155(4) . ?
N2 C14 1.331(3) . ?
N2 C16 1.385(3) . ?
C2 O2 1.146(3) . ?
N1 C4 1.344(3) . ?
N1 C12 1.378(4) . ?
N3 C15 1.374(3) . ?
N3 C14 1.343(3) . ?
N3 H3 0.85(3) . ?
C4 C5 1.417(4) . ?
C4 C13 1.493(4) . ?
C11 C12 1.436(4) . ?
C11 C10 1.384(4) . ?
C12 C7 1.410(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.356(4) . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.354(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.415(4) . ?
C8 C9 1.371(5) . ?
C7 C6 1.412(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.404(5) . ?
C6 H6 0.9500 . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15 O3 0.95 2.57 3.506(3) 167.9 1_665 yes
C14 H14 O3 0.95 2.57 3.467(3) 157.7 1_655 yes
C16 H16 O1 0.95 2.60 3.495(3) 156.2 2_566 yes
N3 H3 O4 0.85(3) 1.95(3) 2.786(3) 167(3) 1_655 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 O4 C11 C12 -7.1(3) . . . . ?
Re1 O4 C11 C10 173.53(19) . . . . ?
Re1 N2 C14 N3 -177.81(18) . . . . ?
Re1 N2 C16 C15 177.7(2) . . . . ?
Re1 N1 C4 C5 -177.31(19) . . . . ?
Re1 N1 C4 C13 3.2(4) . . . . ?
Re1 N1 C12 C11 0.9(3) . . . . ?
Re1 N1 C12 C7 179.44(19) . . . . ?
O4 C11 C12 N1 4.0(3) . . . . ?
O4 C11 C12 C7 -174.6(2) . . . . ?
O4 C11 C10 C9 176.8(2) . . . . ?
N1 C4 C5 C6 -1.0(4) . . . . ?
N1 C12 C7 C8 177.7(2) . . . . ?
N1 C12 C7 C6 -2.2(4) . . . . ?
N3 C15 C16 N2 0.5(4) . . . . ?
C4 N1 C12 C11 -176.6(2) . . . . ?
C4 N1 C12 C7 2.0(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C11 C12 C7 C8 -3.8(4) . . . . ?
C11 C12 C7 C6 176.3(2) . . . . ?
C11 C10 C9 C8 -0.8(4) . . . . ?
C12 N1 C4 C5 -0.3(4) . . . . ?
C12 N1 C4 C13 -179.8(2) . . . . ?
C12 C11 C10 C9 -2.6(4) . . . . ?
C12 C7 C6 C5 0.8(4) . . . . ?
C15 N3 C14 N2 -0.3(3) . . . . ?
C14 N2 C16 C15 -0.6(3) . . . . ?
C14 N3 C15 C16 -0.1(3) . . . . ?
C8 C7 C6 C5 -179.1(3) . . . . ?
C7 C8 C9 C10 1.8(4) . . . . ?
C13 C4 C5 C6 178.5(3) . . . . ?
C10 C11 C12 N1 -176.6(2) . . . . ?
C10 C11 C12 C7 4.8(4) . . . . ?
C16 N2 C14 N3 0.6(3) . . . . ?
C9 C8 C7 C12 0.5(4) . . . . ?
C9 C8 C7 C6 -179.7(3) . . . . ?
