#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:56:36 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061136.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_7061136
loop_
_publ_author_name
'Zhou, Qian-hua'
'Pan, Ming-yue'
'He, Qi'
'Tang, Qian'
'Chow, Cheuk-fai'
'Gong, Cheng-bin'
_publ_section_title
;
 Electrochromic behavior of fac-tricarbonyl rhenium complexes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1072
_journal_page_last               1079
_journal_paper_doi               10.1039/D1NJ04955K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '2(C15.5 H10 Cl0.5 N O3.5 Re0.5)'
_chemical_formula_sum            'C31 H20 Cl N2 O7 Re'
_chemical_formula_weight         754.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.965(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5221(4)
_cell_length_b                   20.0965(7)
_cell_length_c                   16.7407(5)
_cell_measurement_reflns_used    12882
_cell_measurement_temperature    287.64(16)
_cell_measurement_theta_max      26.8220
_cell_measurement_theta_min      3.8280
_cell_volume                     3080.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287.64(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  84.00   1.00   23.08    --   16.35  77.00-120.00   94
  2  ω    -10.00  84.00   1.00   23.08    --   16.35  77.00  90.00   94
  3  ω    -10.00  80.00   1.00   23.08    --   16.35  77.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0770766000
_diffrn_orient_matrix_UB_12      -0.0021182000
_diffrn_orient_matrix_UB_13      0.0087560000
_diffrn_orient_matrix_UB_21      -0.0066237000
_diffrn_orient_matrix_UB_22      -0.0322842000
_diffrn_orient_matrix_UB_23      -0.0177718000
_diffrn_orient_matrix_UB_31      -0.0035885000
_diffrn_orient_matrix_UB_32      0.0140797000
_diffrn_orient_matrix_UB_33      -0.0393776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18864
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.161
_diffrn_reflns_theta_min         3.495
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+3.7150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5249
_reflns_number_total             7336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04955k2.cif
_cod_data_source_block           gcb
_cod_depositor_comments          'Adding full bibliography for 7061136.cif.'
_cod_database_code               7061136
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C1 H1 O1 N1 Re1'
_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.
;
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.496
_reflns_odcompleteness_completeness 98.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 C2-O2 \\sim C1-O1
 with sigma of 0.001
3. Others
 Sof(Re2A)=0.5*(1-FVAR(2))
 Sof(Re2)=0.5*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C21(H21), C24(H24), C30(H30), C8(H8), C23(H23), C14(H14), C5(H5),
 C26(H26), C27(H27), C11(H11), C7(H7), C13(H13), C10(H10)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C)
;
_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 1.937
_oxdiff_exptl_absorpt_empirical_full_min 0.495
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.31102(3) 0.250000 0.68189(2) 0.04476(11) Uani 1 2 d S T P . .
Re2 Re 1.0010(6) 0.250000 0.2785(5) 0.0532(7) Uani 0.71(4) 2 d S T P A 1
Cl2 Cl 0.7392(2) 0.250000 0.19667(12) 0.0673(6) Uani 1 2 d S T P . .
Cl1 Cl 0.5509(3) 0.250000 0.65265(16) 0.0830(7) Uani 1 2 d S T P . .
N1 N 0.4235(4) 0.31609(19) 0.7824(2) 0.0404(9) Uani 1 1 d . . . . .
N2 N 0.9244(4) 0.3162(2) 0.3572(2) 0.0438(10) Uani 1 1 d . . . . .
O7 O 0.4452(5) 0.52580(19) 0.7019(3) 0.0661(11) Uani 1 1 d . . . . .
O8 O 0.5911(5) 0.6074(2) 0.6872(3) 0.0891(15) Uani 1 1 d . . . . .
O4 O 1.0386(5) 0.5796(2) 1.1720(2) 0.0758(12) Uani 1 1 d . . . . .
C29 C 0.5524(5) 0.4470(2) 0.5908(3) 0.0437(12) Uani 1 1 d . . . . .
H29 H 0.470732 0.431047 0.604944 0.052 Uiso 1 1 calc R . . . .
C22 C 0.8091(5) 0.3910(2) 0.4673(3) 0.0369(10) Uani 1 1 d . . . . .
O2 O 0.1839(6) 0.1439(3) 0.5520(3) 0.0992(17) Uani 1 1 d D . . . .
C21 C 0.7966(5) 0.2837(2) 0.5429(3) 0.0427(11) Uani 1 1 d . . . . .
H21 H 0.777211 0.306234 0.587190 0.051 Uiso 1 1 calc R . . . .
C24 C 0.9152(5) 0.3823(3) 0.3527(3) 0.0469(12) Uani 1 1 d . . . . .
H24 H 0.950197 0.403990 0.312992 0.056 Uiso 1 1 calc R . . . .
C20 C 0.8254(5) 0.3211(2) 0.4767(3) 0.0381(11) Uani 1 1 d . . . . .
O3 O 0.9262(6) 0.5362(3) 1.2622(3) 0.0967(16) Uani 1 1 d . . . . .
C30 C 0.6152(5) 0.4095(2) 0.5408(3) 0.0406(11) Uani 1 1 d . . . . .
H30 H 0.573628 0.368956 0.520209 0.049 Uiso 1 1 calc R . . . .
C4 C 0.6039(5) 0.3208(2) 0.9165(3) 0.0418(11) Uani 1 1 d . . . . .
C28 C 0.6106(5) 0.5081(2) 0.6200(3) 0.0419(11) Uani 1 1 d . . . . .
C19 C 0.8773(5) 0.2859(2) 0.4175(3) 0.0385(11) Uani 1 1 d . . . . .
C8 C 0.4182(6) 0.3815(3) 0.7817(3) 0.0505(13) Uani 1 1 d . . . . .
H8 H 0.356659 0.402793 0.736010 0.061 Uiso 1 1 calc R . . . .
C9 C 0.6780(6) 0.4319(3) 0.9863(3) 0.0496(13) Uani 1 1 d . . . . .
C31 C 0.5400(6) 0.5469(3) 0.6745(3) 0.0477(12) Uani 1 1 d . . . . .
C2 C 0.2287(7) 0.1830(3) 0.5992(4) 0.0630(16) Uani 1 1 d D . . . .
C23 C 0.8556(5) 0.4202(3) 0.4045(3) 0.0424(11) Uani 1 1 d . . . . .
H23 H 0.846890 0.465976 0.396734 0.051 Uiso 1 1 calc R . . . .
O5 O 1.0753(7) 0.1414(3) 0.1650(4) 0.1110(19) Uani 1 1 d . . . . .
C14 C 0.6702(6) 0.4198(3) 1.0667(3) 0.0583(15) Uani 1 1 d . . . . .
H14 H 0.609711 0.386172 1.076447 0.070 Uiso 1 1 calc R . . . .
C25 C 0.7390(5) 0.4314(2) 0.5206(3) 0.0400(11) Uani 1 1 d . . . . .
C6 C 0.5931(6) 0.3909(3) 0.9158(3) 0.0461(12) Uani 1 1 d . . . . .
C3 C 0.5150(5) 0.2858(2) 0.8484(3) 0.0397(11) Uani 1 1 d . . . . .
C5 C 0.7020(6) 0.2841(3) 0.9805(3) 0.0549(14) Uani 1 1 d . . . . .
H5 H 0.767556 0.306830 1.023275 0.066 Uiso 1 1 calc R . . . .
O6 O 1.3109(9) 0.250000 0.3859(5) 0.108(3) Uani 1 2 d S T P A .
C26 C 0.7949(5) 0.4934(2) 0.5488(3) 0.0472(12) Uani 1 1 d . . . . .
H26 H 0.876486 0.509517 0.534672 0.057 Uiso 1 1 calc R . . . .
C27 C 0.7310(6) 0.5313(3) 0.5971(3) 0.0500(13) Uani 1 1 d . . . . .
H27 H 0.768903 0.573091 0.614787 0.060 Uiso 1 1 calc R . . . .
C18 C 1.1954(9) 0.250000 0.3466(6) 0.057(2) Uani 1 2 d S T P . .
C11 C 0.8486(7) 0.5198(3) 1.0386(4) 0.0652(17) Uani 1 1 d . . . . .
H11 H 0.908575 0.553590 1.028954 0.078 Uiso 1 1 calc R . . . .
C12 C 0.8444(6) 0.5063(3) 1.1199(3) 0.0550(14) Uani 1 1 d . . . . .
C7 C 0.5017(6) 0.4203(3) 0.8470(3) 0.0531(14) Uani 1 1 d . . . . .
H7 H 0.495235 0.466419 0.843744 0.064 Uiso 1 1 calc R . . . .
O1 O 0.0333(10) 0.250000 0.7331(5) 0.109(3) Uani 1 2 d DS T P . .
C13 C 0.7517(7) 0.4573(3) 1.1323(3) 0.0613(15) Uani 1 1 d . . . . .
H13 H 0.743817 0.449397 1.185649 0.074 Uiso 1 1 calc R . . . .
C1 C 0.1374(9) 0.250000 0.7151(7) 0.076(3) Uani 1 2 d DS T P . .
C10 C 0.7647(7) 0.4834(3) 0.9724(3) 0.0612(16) Uani 1 1 d . . . . .
H10 H 0.766618 0.493573 0.918531 0.073 Uiso 1 1 calc R . . . .
C17 C 1.0469(7) 0.1824(4) 0.2053(4) 0.0731(18) Uani 1 1 d . . . . .
C15 C 0.9387(7) 0.5419(3) 1.1921(4) 0.0667(17) Uani 1 1 d . . . . .
C16 C 1.1382(8) 0.6163(4) 1.2388(5) 0.097(3) Uani 1 1 d . . . . .
H16A H 1.183927 0.651173 1.215781 0.146 Uiso 1 1 calc GR . . . .
H16B H 1.211718 0.586680 1.270571 0.146 Uiso 1 1 calc GR . . . .
H16C H 1.084938 0.635306 1.274295 0.146 Uiso 1 1 calc GR . . . .
C32 C 0.5252(9) 0.6495(4) 0.7384(6) 0.116(3) Uani 1 1 d . . . . .
H32A H 0.421668 0.641992 0.723664 0.174 Uiso 1 1 calc GR . . . .
H32B H 0.543945 0.695430 0.729279 0.174 Uiso 1 1 calc GR . . . .
H32C H 0.566689 0.638779 0.796000 0.174 Uiso 1 1 calc GR . . . .
Re2A Re 0.9901(15) 0.250000 0.2659(9) 0.0472(14) Uani 0.29(4) 2 d S T P 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 0.0033 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'
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_
_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
N1 Re1 Cl1 82.41(11) . . ?
N1 Re1 Cl1 82.41(11) 4_565 . ?
N1 Re1 N1 75.1(2) . 4_565 ?
C2 Re1 Cl1 94.20(19) 4_565 . ?
C2 Re1 Cl1 94.20(19) . . ?
C2 Re1 N1 98.3(2) 4_565 . ?
C2 Re1 N1 172.9(2) . . ?
C2 Re1 N1 98.3(2) . 4_565 ?
C2 Re1 N1 172.9(2) 4_565 4_565 ?
C2 Re1 C2 88.2(4) . 4_565 ?
C1 Re1 Cl1 174.5(3) . . ?
C1 Re1 N1 93.3(3) . 4_565 ?
C1 Re1 N1 93.3(3) . . ?
C1 Re1 C2 89.7(3) . . ?
C1 Re1 C2 89.7(3) . 4_565 ?
N2 Re2 Cl2 83.07(19) 4_565 . ?
N2 Re2 Cl2 83.07(19) . . ?
N2 Re2 N2 77.0(3) . 4_565 ?
C18 Re2 Cl2 176.4(5) . . ?
C18 Re2 N2 94.1(4) . 4_565 ?
C18 Re2 N2 94.1(4) . . ?
C18 Re2 C17 91.6(3) . 4_565 ?
C18 Re2 C17 91.6(3) . . ?
C17 Re2 Cl2 91.0(3) 4_565 . ?
C17 Re2 Cl2 91.0(3) . . ?
C17 Re2 N2 97.3(2) . 4_565 ?
C17 Re2 N2 172.2(3) . . ?
C17 Re2 N2 97.3(2) 4_565 . ?
C17 Re2 N2 172.2(3) 4_565 4_565 ?
C17 Re2 C17 87.8(5) 4_565 . ?
C8 N1 Re1 126.4(3) . . ?
C8 N1 C3 118.2(4) . . ?
C3 N1 Re1 115.3(3) . . ?
C24 N2 Re2 127.9(3) . . ?
C24 N2 C19 117.5(4) . . ?
C24 N2 Re2A 125.4(4) . . ?
C19 N2 Re2 114.7(3) . . ?
C19 N2 Re2A 116.8(4) . . ?
C31 O8 C32 115.7(5) . . ?
C15 O4 C16 117.1(5) . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.1(5) . . ?
C28 C29 H29 119.9 . . ?
C20 C22 C25 121.7(4) . . ?
C23 C22 C20 117.2(4) . . ?
C23 C22 C25 121.0(4) . . ?
C21 C21 H21 119.1 4_565 . ?
C21 C21 C20 121.8(3) 4_565 . ?
C20 C21 H21 119.1 . . ?
N2 C24 H24 118.5 . . ?
N2 C24 C23 122.9(4) . . ?
C23 C24 H24 118.5 . . ?
C22 C20 C21 124.7(4) . . ?
C19 C20 C22 117.8(4) . . ?
C19 C20 C21 117.4(4) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C25 121.0(5) . . ?
C25 C30 H30 119.5 . . ?
C6 C4 C5 123.7(5) . . ?
C3 C4 C6 117.8(4) . . ?
C3 C4 C5 118.5(4) . . ?
C29 C28 C31 118.5(5) . . ?
C29 C28 C27 119.0(5) . . ?
C27 C28 C31 122.6(5) . . ?
N2 C19 C20 123.2(4) . . ?
N2 C19 C19 116.7(3) . 4_565 ?
C20 C19 C19 120.0(3) . 4_565 ?
N1 C8 H8 118.7 . . ?
N1 C8 C7 122.5(5) . . ?
C7 C8 H8 118.7 . . ?
C14 C9 C6 120.6(5) . . ?
C10 C9 C14 119.2(5) . . ?
C10 C9 C6 120.1(5) . . ?
O7 C31 O8 123.7(5) . . ?
O7 C31 C28 124.2(5) . . ?
O8 C31 C28 112.1(5) . . ?
O2 C2 Re1 178.7(6) . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
C30 C25 C22 121.6(4) . . ?
C30 C25 C26 118.4(5) . . ?
C26 C25 C22 120.0(4) . . ?
C4 C6 C9 121.7(5) . . ?
C7 C6 C4 117.6(5) . . ?
C7 C6 C9 120.7(5) . . ?
N1 C3 C4 123.2(4) . . ?
N1 C3 C3 116.8(3) . 4_565 ?
C4 C3 C3 120.0(3) . 4_565 ?
C4 C5 H5 119.4 . . ?
C5 C5 C4 121.3(3) 4_565 . ?
C5 C5 H5 119.4 4_565 . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26 119.7 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 H27 119.6 . . ?
O6 C18 Re2 178.9(8) . . ?
O6 C18 Re2A 175.1(9) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(6) . . ?
C11 C12 C15 121.8(6) . . ?
C13 C12 C11 118.5(5) . . ?
C13 C12 C15 119.6(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 H7 119.7 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 120.9(5) . . ?
C12 C13 H13 119.5 . . ?
O1 C1 Re1 178.6(11) . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
O5 C17 Re2 177.4(7) . . ?
O5 C17 Re2A 176.5(8) . . ?
O4 C15 C12 112.7(6) . . ?
O3 C15 O4 124.4(6) . . ?
O3 C15 C12 122.9(7) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 Re2A Cl2 84.2(4) . . ?
N2 Re2A Cl2 84.2(4) 4_565 . ?
N2 Re2A N2 72.9(4) . 4_565 ?
C18 Re2A Cl2 168.9(7) . . ?
C18 Re2A N2 86.9(5) . . ?
C18 Re2A N2 86.9(5) . 4_565 ?
C17 Re2A Cl2 98.0(6) . . ?
C17 Re2A Cl2 98.0(6) 4_565 . ?
C17 Re2A N2 96.7(2) . 4_565 ?
C17 Re2A N2 169.1(6) . . ?
C17 Re2A N2 169.1(6) 4_565 4_565 ?
C17 Re2A N2 96.7(2) 4_565 . ?
C17 Re2A C18 89.6(5) . . ?
C17 Re2A C18 89.6(5) 4_565 . ?
C17 Re2A C17 93.6(7) 4_565 . ?
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 Cl1 2.464(2) . ?
Re1 N1 2.179(4) 4_565 ?
Re1 N1 2.179(4) . ?
Re1 C2 1.936(6) 4_565 ?
Re1 C2 1.936(6) . ?
Re1 C1 1.884(9) . ?
Re2 Cl2 2.493(7) . ?
Re2 N2 2.138(7) 4_565 ?
Re2 N2 2.138(7) . ?
Re2 C18 1.888(12) . ?
Re2 C17 1.957(9) . ?
Re2 C17 1.957(9) 4_565 ?
Cl2 Re2A 2.352(15) . ?
N1 C8 1.315(6) . ?
N1 C3 1.350(6) . ?
N2 C24 1.331(6) . ?
N2 C19 1.356(6) . ?
N2 Re2A 2.242(10) . ?
O7 C31 1.197(6) . ?
O8 C31 1.305(6) . ?
O8 C32 1.464(7) . ?
O4 C15 1.328(8) . ?
O4 C16 1.453(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(7) . ?
C29 C28 1.380(7) . ?
C22 C20 1.418(6) . ?
C22 C23 1.379(6) . ?
C22 C25 1.492(6) . ?
O2 C2 1.113(6) . ?
C21 C21 1.355(9) 4_565 ?
C21 H21 0.9300 . ?
C21 C20 1.425(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.387(7) . ?
C20 C19 1.413(6) . ?
O3 C15 1.218(7) . ?
C30 H30 0.9300 . ?
C30 C25 1.384(6) . ?
C4 C6 1.413(7) . ?
C4 C3 1.407(6) . ?
C4 C5 1.419(7) . ?
C28 C31 1.494(7) . ?
C28 C27 1.386(7) . ?
C19 C19 1.442(9) 4_565 ?
C8 H8 0.9300 . ?
C8 C7 1.399(7) . ?
C9 C14 1.391(7) . ?
C9 C6 1.483(7) . ?
C9 C10 1.382(7) . ?
C23 H23 0.9300 . ?
O5 C17 1.144(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(7) . ?
C25 C26 1.387(7) . ?
C6 C7 1.372(7) . ?
C3 C3 1.439(9) 4_565 ?
C5 C5 1.372(10) 4_565 ?
C5 H5 0.9300 . ?
O6 C18 1.116(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(7) . ?
C27 H27 0.9300 . ?
C18 Re2A 2.047(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(7) . ?
C11 C10 1.383(8) . ?
C12 C13 1.375(8) . ?
C12 C15 1.478(8) . ?
C7 H7 0.9300 . ?
O1 C1 1.112(6) . ?
C13 H13 0.9300 . ?
C10 H10 0.9300 . ?
C17 Re2A 1.863(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.205 0.250 -0.009 167.4 37.6 ?
2 -0.205 0.750 0.009 167.4 40.1 ?
