#------------------------------------------------------------------------------
#$Date: 2015-10-09 12:15:46 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161445 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036222.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_7036222
loop_
_publ_author_name
'Nayak, Dipak Kumar'
'Baishya, Rinku'
'Natarajan, Ramalingam'
'Sen, Tuhinadri'
'Debnath, Mita Chatterjee'
_publ_section_title
;
 Tricarbonyl (99m)Tc(i) and Re(i)-thiosemicarbazone complexes: synthesis,
 characterization and biological evaluation for targeting bacterial
 infection.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16136
_journal_page_last               16148
_journal_paper_doi               10.1039/c5dt02264a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C20 H14 N8 O12 Re2 S2, C3 H6 O, C1.5 O0.5'
_chemical_formula_sum            'C25 H23 N8 O14 Re2 S2'
_chemical_formula_weight         1096.03
_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     direct
_audit_creation_date             2015-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2015-05-23 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                94.160(9)
_cell_angle_beta                 101.027(9)
_cell_angle_gamma                110.970(8)
_cell_formula_units_Z            2
_cell_length_a                   10.154(4)
_cell_length_b                   10.283(4)
_cell_length_c                   18.591(8)
_cell_measurement_reflns_used    3456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1757.9(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    7.074
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.005226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.6117 before and 0.0815 after correction.
The Ratio of minimum to maximum transmission is 0.0052.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6163
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0284
_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)+(0.0199P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4799
_reflns_number_total             6163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02264a2.cif
_cod_data_source_block           pmdipak060112_0m
_cod_depositor_comments
'Adding full bibliography for 7036222--7036227.cif.'
_cod_database_code               7036222
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24
 1.54 with sigma of 0.02
3. Others
 Fixed Sof: O14(0.5) C24(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N5(H5), C5(H5A), C7(H7), C8(H8), C15(H15), C17(H17), C18(H18)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C)
;
_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_occupancy
Re1 Re 0.74210(2) -0.04526(2) 0.19509(2) 0.03534(8) Uani 1 1 d . .
Re2 Re 0.37033(2) -0.04534(2) 0.13856(2) 0.03440(8) Uani 1 1 d . .
S1 S 0.51914(15) -0.12378(14) 0.23979(8) 0.0354(3) Uani 1 1 d . .
S2 S 0.60585(16) 0.07114(15) 0.10849(8) 0.0366(3) Uani 1 1 d . .
O1 O 0.6357(5) -0.2976(5) 0.0712(3) 0.0729(15) Uani 1 1 d . .
O2 O 1.0301(5) 0.0841(5) 0.1499(3) 0.0713(15) Uani 1 1 d . .
O3 O 0.8694(6) -0.2133(5) 0.2948(3) 0.0743(15) Uani 1 1 d . .
O4 O 1.0412(4) 0.4836(4) 0.3319(2) 0.0434(10) Uani 1 1 d . .
O5 O 1.2463(6) 0.7234(5) 0.3387(3) 0.0854(17) Uani 1 1 d . .
O6 O 1.1739(5) 0.8248(5) 0.4218(3) 0.0765(15) Uani 1 1 d . .
O7 O 0.1929(5) 0.0406(5) 0.0124(3) 0.0709(14) Uani 1 1 d . .
O8 O 0.2983(5) -0.3176(5) 0.0348(3) 0.0685(14) Uani 1 1 d . .
O9 O 0.0960(5) -0.1816(5) 0.1939(3) 0.0773(16) Uani 1 1 d . .
O10 O 0.3412(4) 0.3306(5) 0.3462(2) 0.0524(11) Uani 1 1 d . .
O11 O 0.3823(8) 0.6039(7) 0.4780(3) 0.117(2) Uani 1 1 d . .
O12 O 0.2260(8) 0.3929(9) 0.4508(4) 0.116(3) Uani 1 1 d . .
O13 O 1.0273(8) 0.3883(9) 0.1101(5) 0.154(3) Uani 1 1 d . .
N1 N 0.4887(5) 0.0008(5) 0.3611(3) 0.0416(12) Uani 1 1 d . .
H1 H 0.4101 -0.0731 0.3528 0.050 Uiso 1 1 calc R .
N2 N 0.6989(5) 0.1240(4) 0.3301(2) 0.0341(11) Uani 1 1 d . .
N3 N 0.7874(4) 0.1292(4) 0.2818(2) 0.0327(11) Uani 1 1 d . .
N4 N 1.1644(6) 0.7230(6) 0.3791(3) 0.0592(16) Uani 1 1 d . .
N5 N 0.7586(5) 0.3442(5) 0.1451(3) 0.0492(13) Uani 1 1 d . .
H5 H 0.8131 0.3233 0.1200 0.059 Uiso 1 1 calc R .
N6 N 0.5644(5) 0.2747(5) 0.1955(2) 0.0370(11) Uani 1 1 d . .
N7 N 0.4448(5) 0.1642(5) 0.2038(2) 0.0353(11) Uani 1 1 d . .
N8 N 0.3302(9) 0.4874(9) 0.4418(4) 0.077(2) Uani 1 1 d . .
C1 C 0.6778(7) -0.2016(7) 0.1159(4) 0.0498(17) Uani 1 1 d . .
C2 C 0.9210(7) 0.0349(7) 0.1655(4) 0.0500(17) Uani 1 1 d . .
C3 C 0.8248(7) -0.1465(6) 0.2581(4) 0.0467(16) Uani 1 1 d . .
C4 C 0.5772(6) 0.0127(5) 0.3157(3) 0.0347(13) Uani 1 1 d . .
C5 C 0.8948(6) 0.2481(6) 0.2915(3) 0.0375(14) Uani 1 1 d . .
H5A H 0.9617 0.2539 0.2627 0.045 Uiso 1 1 calc R .
C6 C 0.9226(5) 0.3716(6) 0.3411(3) 0.0349(14) Uani 1 1 d . .
C7 C 0.8644(6) 0.4160(6) 0.3932(3) 0.0425(15) Uani 1 1 d . .
H7 H 0.7853 0.3609 0.4103 0.051 Uiso 1 1 calc R .
C8 C 0.9462(6) 0.5610(6) 0.4166(4) 0.0487(16) Uani 1 1 d . .
H8 H 0.9319 0.6212 0.4513 0.058 Uiso 1 1 calc R .
C9 C 1.0483(6) 0.5933(6) 0.3781(3) 0.0456(16) Uani 1 1 d . .
C10 C 0.5191(7) 0.1076(7) 0.4243(3) 0.0502(16) Uani 1 1 d . .
H10A H 0.6078 0.1179 0.4580 0.075 Uiso 1 1 calc GR .
H10B H 0.4410 0.0796 0.4492 0.075 Uiso 1 1 calc GR .
H10C H 0.5284 0.1959 0.4075 0.075 Uiso 1 1 calc GR .
C11 C 0.2623(7) 0.0121(6) 0.0593(4) 0.0435(15) Uani 1 1 d . .
C12 C 0.3238(6) -0.2168(7) 0.0751(3) 0.0446(15) Uani 1 1 d . .
C13 C 0.1991(7) -0.1306(6) 0.1723(4) 0.0477(16) Uani 1 1 d . .
C14 C 0.6415(6) 0.2424(6) 0.1547(3) 0.0357(13) Uani 1 1 d . .
C15 C 0.3822(6) 0.1970(6) 0.2524(3) 0.0393(14) Uani 1 1 d . .
H15 H 0.3001 0.1258 0.2594 0.047 Uiso 1 1 calc R .
C16 C 0.4260(6) 0.3315(7) 0.2966(3) 0.0421(15) Uani 1 1 d . .
C17 C 0.5300(7) 0.4617(7) 0.3055(4) 0.0562(18) Uani 1 1 d . .
H17 H 0.6016 0.4910 0.2790 0.067 Uiso 1 1 calc R .
C18 C 0.5092(9) 0.5449(8) 0.3628(4) 0.067(2) Uani 1 1 d . .
H18 H 0.5640 0.6393 0.3818 0.080 Uiso 1 1 calc R .
C19 C 0.3950(8) 0.4601(8) 0.3838(4) 0.0600(19) Uani 1 1 d . .
C20 C 0.7971(7) 0.4905(6) 0.1761(4) 0.063(2) Uani 1 1 d . .
H20A H 0.7209 0.5211 0.1556 0.095 Uiso 1 1 calc GR .
H20B H 0.8856 0.5482 0.1642 0.095 Uiso 1 1 calc GR .
H20C H 0.8103 0.4989 0.2290 0.095 Uiso 1 1 calc GR .
C21 C 1.2680(11) 0.4119(12) 0.1232(7) 0.174(6) Uani 1 1 d . .
H21A H 1.2857 0.4550 0.1735 0.260 Uiso 1 1 calc GR .
H21B H 1.3327 0.4747 0.0981 0.260 Uiso 1 1 calc GR .
H21C H 1.2841 0.3254 0.1229 0.260 Uiso 1 1 calc GR .
C22 C 1.1218(9) 0.3832(9) 0.0860(6) 0.079(2) Uani 1 1 d . .
C23 C 1.0857(10) 0.3330(10) 0.0049(6) 0.117(3) Uani 1 1 d . .
H23A H 1.0777 0.2370 -0.0033 0.175 Uiso 1 1 calc GR .
H23B H 1.1609 0.3908 -0.0165 0.175 Uiso 1 1 calc GR .
H23C H 0.9952 0.3390 -0.0178 0.175 Uiso 1 1 calc GR .
C25 C 1.0126(19) 0.0702(14) 0.4445(6) 0.172(6) Uani 1 1 d D .
O14 O 0.7772(19) -0.1310(15) 0.4571(9) 0.155(6) Uani 0.5 1 d . P
C24 C 0.910(2) -0.046(2) 0.4833(11) 0.131(10) Uani 0.5 1 d D P
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'
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'
S S 0.1246 0.1234 '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
S1 Re1 S2 83.08(5) . .
N3 Re1 S1 78.66(12) . .
N3 Re1 S2 87.47(12) . .
C1 Re1 S1 95.62(19) . .
C1 Re1 S2 87.87(19) . .
C1 Re1 N3 173.0(2) . .
C2 Re1 S1 174.11(19) . .
C2 Re1 S2 95.31(19) . .
C2 Re1 N3 95.6(2) . .
C2 Re1 C1 90.0(3) . .
C3 Re1 S1 92.28(19) . .
C3 Re1 S2 174.26(19) . .
C3 Re1 N3 94.9(2) . .
C3 Re1 C1 89.2(3) . .
C3 Re1 C2 89.6(3) . .
S2 Re2 S1 83.18(5) . .
N7 Re2 S1 91.09(12) . .
N7 Re2 S2 78.70(12) . .
C11 Re2 S1 177.62(18) . .
C11 Re2 S2 95.09(18) . .
C11 Re2 N7 90.2(2) . .
C12 Re2 S1 90.14(18) . .
C12 Re2 S2 94.32(18) . .
C12 Re2 N7 172.7(2) . .
C12 Re2 C11 88.4(2) . .
C13 Re2 S1 92.0(2) . .
C13 Re2 S2 174.01(19) . .
C13 Re2 N7 98.0(2) . .
C13 Re2 C11 89.9(3) . .
C13 Re2 C12 89.2(3) . .
Re1 S1 Re2 96.36(6) . .
C4 S1 Re1 97.02(19) . .
C4 S1 Re2 104.13(19) . .
Re2 S2 Re1 95.75(6) . .
C14 S2 Re1 108.03(18) . .
C14 S2 Re2 96.23(19) . .
C9 O4 C6 104.6(4) . .
C19 O10 C16 106.1(5) . .
C4 N1 H1 118.6 . .
C4 N1 C10 122.7(5) . .
C10 N1 H1 118.6 . .
C4 N2 N3 115.5(4) . .
N2 N3 Re1 122.5(3) . .
C5 N3 Re1 124.0(4) . .
C5 N3 N2 113.4(4) . .
O5 N4 O6 125.8(6) . .
O5 N4 C9 117.8(6) . .
O6 N4 C9 116.4(6) . .
C14 N5 H5 119.2 . .
C14 N5 C20 121.5(5) . .
C20 N5 H5 119.2 . .
C14 N6 N7 115.7(4) . .
N6 N7 Re2 122.1(3) . .
C15 N7 Re2 124.2(4) . .
C15 N7 N6 113.7(5) . .
O11 N8 C19 118.0(8) . .
O12 N8 O11 124.4(8) . .
O12 N8 C19 117.6(8) . .
O1 C1 Re1 176.7(6) . .
O2 C2 Re1 178.1(6) . .
O3 C3 Re1 176.8(6) . .
N1 C4 S1 116.4(4) . .
N2 C4 S1 125.5(4) . .
N2 C4 N1 118.1(5) . .
N3 C5 H5A 116.4 . .
N3 C5 C6 127.3(5) . .
C6 C5 H5A 116.4 . .
O4 C6 C5 111.3(5) . .
C7 C6 O4 109.4(5) . .
C7 C6 C5 139.3(5) . .
C6 C7 H7 126.4 . .
C6 C7 C8 107.2(5) . .
C8 C7 H7 126.4 . .
C7 C8 H8 127.4 . .
C9 C8 C7 105.1(5) . .
C9 C8 H8 127.4 . .
O4 C9 N4 115.3(5) . .
C8 C9 O4 113.7(5) . .
C8 C9 N4 131.0(6) . .
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O7 C11 Re2 176.8(6) . .
O8 C12 Re2 177.4(6) . .
O9 C13 Re2 179.1(6) . .
N5 C14 S2 115.3(4) . .
N6 C14 S2 126.2(4) . .
N6 C14 N5 118.5(5) . .
N7 C15 H15 116.7 . .
N7 C15 C16 126.6(6) . .
C16 C15 H15 116.7 . .
O10 C16 C15 112.6(5) . .
C17 C16 O10 108.9(5) . .
C17 C16 C15 138.5(6) . .
C16 C17 H17 126.6 . .
C16 C17 C18 106.9(6) . .
C18 C17 H17 126.6 . .
C17 C18 H18 127.3 . .
C19 C18 C17 105.4(6) . .
C19 C18 H18 127.3 . .
O10 C19 N8 117.8(7) . .
C18 C19 O10 112.8(6) . .
C18 C19 N8 129.3(7) . .
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
O13 C22 C21 129.4(12) . .
O13 C22 C23 115.8(9) . .
C21 C22 C23 114.8(10) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C24 C25 C24 65.9(15) 2_756 .
C25 C24 C25 114.1(15) 2_756 .
C25 C24 C24 54.3(13) . 2_756
C25 C24 C24 59.8(12) 2_756 2_756
O14 C24 C25 129(2) . .
O14 C24 C25 117(2) . 2_756
O14 C24 C24 173(2) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 S1 2.4446(17) .
Re1 S2 2.5596(16) .
Re1 N3 2.175(4) .
Re1 C1 1.928(7) .
Re1 C2 1.912(7) .
Re1 C3 1.894(7) .
Re2 S1 2.5456(16) .
Re2 S2 2.4544(17) .
Re2 N7 2.188(4) .
Re2 C11 1.922(7) .
Re2 C12 1.900(6) .
Re2 C13 1.895(7) .
S1 C4 1.763(5) .
S2 C14 1.782(6) .
O1 C1 1.136(7) .
O2 C2 1.146(7) .
O3 C3 1.147(7) .
O4 C6 1.386(6) .
O4 C9 1.339(7) .
O5 N4 1.221(7) .
O6 N4 1.231(7) .
O7 C11 1.137(7) .
O8 C12 1.151(7) .
O9 C13 1.153(7) .
O10 C16 1.375(7) .
O10 C19 1.326(7) .
O11 N8 1.208(8) .
O12 N8 1.203(9) .
O13 C22 1.149(9) .
N1 H1 0.8600 .
N1 C4 1.328(6) .
N1 C10 1.454(7) .
N2 N3 1.379(6) .
N2 C4 1.314(6) .
N3 C5 1.286(6) .
N4 C9 1.425(7) .
N5 H5 0.8600 .
N5 C14 1.327(7) .
N5 C20 1.454(7) .
N6 N7 1.378(6) .
N6 C14 1.294(7) .
N7 C15 1.291(6) .
N8 C19 1.427(9) .
C5 H5A 0.9300 .
C5 C6 1.421(7) .
C6 C7 1.358(7) .
C7 H7 0.9300 .
C7 C8 1.409(7) .
C8 H8 0.9300 .
C8 C9 1.330(8) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C15 H15 0.9300 .
C15 C16 1.428(8) .
C16 C17 1.351(8) .
C17 H17 0.9300 .
C17 C18 1.413(8) .
C18 H18 0.9300 .
C18 C19 1.324(10) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C21 C22 1.426(11) .
C22 C23 1.489(12) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C25 C24 1.50(2) 2_756
C25 C24 1.600(18) .
O14 C24 1.29(2) .
C24 C25 1.50(2) 2_756
C24 C24 1.69(4) 2_756
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_4
Re1 S1 C4 N1 -173.3(4) . .
Re1 S1 C4 N2 7.3(5) . .
Re1 S2 C14 N5 88.3(4) . .
Re1 S2 C14 N6 -92.0(5) . .
Re1 N3 C5 C6 172.6(4) . .
Re2 S1 C4 N1 88.3(4) . .
Re2 S1 C4 N2 -91.1(5) . .
Re2 S2 C14 N5 -173.6(4) . .
Re2 S2 C14 N6 6.2(5) . .
Re2 N7 C15 C16 179.9(4) . .
O4 C6 C7 C8 1.3(7) . .
O5 N4 C9 O4 -0.2(9) . .
O5 N4 C9 C8 178.3(7) . .
O6 N4 C9 O4 -179.2(5) . .
O6 N4 C9 C8 -0.7(10) . .
O10 C16 C17 C18 0.0(7) . .
O11 N8 C19 O10 177.3(6) . .
O11 N8 C19 C18 1.0(12) . .
O12 N8 C19 O10 -3.5(11) . .
O12 N8 C19 C18 -179.8(8) . .
N2 N3 C5 C6 -4.9(8) . .
N3 N2 C4 S1 -1.6(7) . .
N3 N2 C4 N1 178.9(4) . .
N3 C5 C6 O4 -174.6(5) . .
N3 C5 C6 C7 1.5(12) . .
N6 N7 C15 C16 -0.8(8) . .
N7 N6 C14 S2 0.7(7) . .
N7 N6 C14 N5 -179.5(5) . .
N7 C15 C16 O10 -176.7(5) . .
N7 C15 C16 C17 1.5(12) . .
C4 N2 N3 Re1 -6.9(6) . .
C4 N2 N3 C5 170.7(5) . .
C5 C6 C7 C8 -174.8(7) . .
C6 O4 C9 N4 179.5(5) . .
C6 O4 C9 C8 0.7(7) . .
C6 C7 C8 C9 -0.9(7) . .
C7 C8 C9 O4 0.1(7) . .
C7 C8 C9 N4 -178.5(6) . .
C9 O4 C6 C5 176.0(5) . .
C9 O4 C6 C7 -1.3(6) . .
C10 N1 C4 S1 -177.5(4) . .
C10 N1 C4 N2 2.0(8) . .
C14 N6 N7 Re2 -9.4(6) . .
C14 N6 N7 C15 171.2(5) . .
C15 C16 C17 C18 -178.2(7) . .
C16 O10 C19 N8 -177.4(6) . .
C16 O10 C19 C18 -0.5(8) . .
C16 C17 C18 C19 -0.3(8) . .
C17 C18 C19 O10 0.5(9) . .
C17 C18 C19 N8 177.0(7) . .
C19 O10 C16 C15 179.0(5) . .
C19 O10 C16 C17 0.3(7) . .
C20 N5 C14 S2 176.7(5) . .
C20 N5 C14 N6 -3.1(8) . .
C24 C25 C24 C25 0.002(2) 2_756 2_756
C24 C25 C24 O14 -172(3) 2_756 .
