#------------------------------------------------------------------------------
#$Date: 2023-06-29 13:46:44 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/32/7713256.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_7713256
loop_
_publ_author_name
'Jakopec, Silvio'
'Gourdon-Grünewaldt, Lisa'
'Čipor, Ivona'
'Meščić Macan, Andrijana'
'Perić, Berislav'
'Piantanida, Ivo'
'Cariou, Kevin'
'Gasser, Gilles'
'Kirin, Srećko I'
'Raić-Malić, Silvana'
_publ_section_title
;
 Synthesis, characterisation and biological evaluation of monometallic
 Re(I) and heterobimetallic Re(I)/Fe(II) complexes with a 1,2,3-triazolyl
 pyridine chelating moiety.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01070h
_journal_year                    2023
_chemical_formula_moiety         'C27 H22 Fe N6 O3 Re +, C F3 S O3 -, C H Cl3'
_chemical_formula_sum            'C29 H23 Cl3 F3 Fe N6 O6 Re S'
_chemical_formula_weight         988.99
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-06 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.30140(10)
_cell_length_b                   31.0939(4)
_cell_length_c                   12.5522(2)
_cell_measurement_reflns_used    15869
_cell_measurement_temperature    294.87(10)
_cell_measurement_theta_max      79.6170
_cell_measurement_theta_min      3.8950
_cell_volume                     3545.93(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294.87(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29446
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.685
_diffrn_reflns_theta_min         3.876
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       rod
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.356
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0904P)²+16.9673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6192
_reflns_number_total             7289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01070h2.cif
_cod_data_source_block           4bReOTf
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713256
_shelx_shelxl_version_number     2018/3
_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.
;
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 0.63339(4) 0.58430(2) 0.77306(3) 0.05312(15) Uani 1 1 d . . . . .
C1C C 0.7495(12) 0.5998(4) 0.6682(10) 0.079(3) Uani 1 1 d . . . . .
O1C O 0.8233(10) 0.6091(4) 0.6097(7) 0.113(3) Uani 1 1 d . . . . .
C2C C 0.6821(9) 0.6389(3) 0.8442(8) 0.064(2) Uani 1 1 d . . . . .
O2C O 0.7073(9) 0.6709(3) 0.8875(8) 0.102(3) Uani 1 1 d . . . . .
C3C C 0.8103(10) 0.5597(3) 0.8592(9) 0.072(2) Uani 1 1 d . . . . .
O3C O 0.9153(8) 0.5456(3) 0.9085(7) 0.100(3) Uani 1 1 d . . . . .
N1 N 0.5579(8) 0.5226(2) 0.6971(6) 0.0607(17) Uani 1 1 d . . . . .
C2 C 0.6464(13) 0.4963(3) 0.6548(8) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.745074 0.503465 0.662020 0.097 Uiso 1 1 calc R U . . .
C3 C 0.5937(18) 0.4593(4) 0.6013(9) 0.102(5) Uani 1 1 d . . . . .
H3 H 0.657923 0.441158 0.575171 0.122 Uiso 1 1 calc R U . . .
C4 C 0.451(2) 0.4487(3) 0.5858(11) 0.116(6) Uani 1 1 d . . . . .
H4 H 0.414094 0.424437 0.545594 0.139 Uiso 1 1 calc R U . . .
C5 C 0.3597(15) 0.4744(3) 0.6308(10) 0.095(4) Uani 1 1 d . . . . .
H5 H 0.260528 0.467632 0.622260 0.114 Uiso 1 1 calc R U . . .
C6 C 0.4173(12) 0.5111(3) 0.6897(9) 0.072(3) Uani 1 1 d . . . . .
N1' N 0.5029(8) 0.5644(2) 0.8908(7) 0.0623(17) Uani 1 1 d . . . . .
C2' C 0.5481(14) 0.5714(3) 0.9978(9) 0.078(3) Uani 1 1 d . . . . .
H2' H 0.638622 0.584581 1.023305 0.094 Uiso 1 1 calc R U . . .
C3' C 0.465(2) 0.5596(4) 1.0713(11) 0.103(5) Uani 1 1 d . . . . .
H3' H 0.500388 0.564736 1.145286 0.124 Uiso 1 1 calc R U . . .
C4' C 0.330(2) 0.5403(4) 1.0358(16) 0.118(6) Uani 1 1 d . . . . .
H4' H 0.272578 0.532747 1.084774 0.141 Uiso 1 1 calc R U . . .
C5' C 0.2831(15) 0.5326(3) 0.9257(16) 0.104(5) Uani 1 1 d . . . . .
H5' H 0.192990 0.519238 0.899193 0.125 Uiso 1 1 calc R U . . .
C6' C 0.3732(10) 0.5451(3) 0.8537(9) 0.069(2) Uani 1 1 d . . . . .
N7 N 0.3270(9) 0.5358(2) 0.7420(8) 0.075(2) Uani 1 1 d . . . . .
C8 C 0.2185(12) 0.5640(3) 0.6782(12) 0.094(4) Uani 1 1 d . . . . .
H8A H 0.150200 0.573188 0.722193 0.113 Uiso 1 1 calc R U . . .
H8B H 0.163154 0.548332 0.615967 0.113 Uiso 1 1 calc R U . . .
C9 C 0.2875(10) 0.6035(3) 0.6378(8) 0.065(2) Uani 1 1 d . . . . .
N10 N 0.4330(7) 0.61308(19) 0.6669(6) 0.0546(15) Uani 1 1 d . . . . .
N11 N 0.4590(8) 0.6489(2) 0.6173(6) 0.0632(17) Uani 1 1 d . . . . .
N12 N 0.3289(9) 0.6613(3) 0.5577(7) 0.073(2) Uani 1 1 d . . . . .
C13 C 0.2215(11) 0.6346(3) 0.5689(9) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.122059 0.636758 0.536211 0.091 Uiso 1 1 calc R U . . .
C14 C 0.3193(14) 0.6998(4) 0.4876(9) 0.088(3) Uani 1 1 d . . . . .
H14A H 0.416418 0.712428 0.495612 0.106 Uiso 1 1 calc R U . . .
H14B H 0.285846 0.691363 0.411903 0.106 Uiso 1 1 calc R U . . .
C15 C 0.2183(9) 0.7320(3) 0.5152(8) 0.061(2) Uani 1 1 d . . . . .
C16 C 0.0664(12) 0.7365(3) 0.4757(11) 0.091(4) Uani 1 1 d . . . . .
H16 H 0.008767 0.718993 0.423226 0.109 Uiso 1 1 calc R U . . .
C17 C 0.0151(16) 0.7710(4) 0.5271(16) 0.115(6) Uani 1 1 d . . . . .
H17 H -0.080573 0.781642 0.512577 0.138 Uiso 1 1 calc R U . . .
C18 C 0.135(2) 0.7871(4) 0.6056(13) 0.115(5) Uani 1 1 d . . . . .
H18 H 0.131699 0.809744 0.653251 0.138 Uiso 1 1 calc R U . . .
C19 C 0.2587(16) 0.7637(4) 0.6000(10) 0.091(3) Uani 1 1 d . . . . .
H19 H 0.352214 0.767624 0.643398 0.109 Uiso 1 1 calc R U . . .
Fe20 Fe 0.17324(16) 0.79139(4) 0.45089(13) 0.0635(4) Uani 1 1 d . . . . .
C21 C 0.2936(16) 0.8032(4) 0.3361(12) 0.097(4) Uani 1 1 d . . . . .
H21 H 0.359030 0.784169 0.314490 0.116 Uiso 1 1 calc R U . . .
C22 C 0.1478(19) 0.8059(5) 0.2908(10) 0.110(5) Uani 1 1 d . . . . .
H22 H 0.097092 0.788934 0.233982 0.132 Uiso 1 1 calc R U . . .
C23 C 0.0866(18) 0.8383(6) 0.3436(15) 0.117(6) Uani 1 1 d . . . . .
H23 H -0.010713 0.847620 0.327130 0.141 Uiso 1 1 calc R U . . .
C24 C 0.199(3) 0.8541(4) 0.4257(15) 0.129(7) Uani 1 1 d . . . . .
H24 H 0.189664 0.875029 0.476691 0.155 Uiso 1 1 calc R U . . .
C25 C 0.329(2) 0.8324(6) 0.4176(13) 0.118(5) Uani 1 1 d . . . . .
H25 H 0.422827 0.837241 0.460314 0.141 Uiso 1 1 calc R U . . .
S1T S 0.0222(9) 0.4070(2) 0.6925(4) 0.170(3) Uani 1 1 d . . . . .
O1T O 0.030(3) 0.3649(7) 0.6679(15) 0.309(16) Uani 1 1 d . . . . .
O2T O 0.1859(16) 0.4235(7) 0.778(2) 0.291(15) Uani 1 1 d . . . . .
O3T O -0.0368(13) 0.4389(4) 0.6217(9) 0.138(4) Uani 1 1 d . . . . .
C1T C -0.026(4) 0.4116(7) 0.8096(17) 0.180(12) Uani 1 1 d . . . . .
F1T F 0.0362(13) 0.3865(3) 0.8905(7) 0.151(4) Uani 1 1 d . . . . .
F2T F -0.036(2) 0.4501(6) 0.8435(13) 0.248(8) Uani 1 1 d . . . . .
F3T F -0.1822(15) 0.3950(7) 0.759(2) 0.329(16) Uani 1 1 d . . . . .
C1S C 0.3398(17) 0.3196(7) 0.7147(15) 0.135(6) Uani 1 1 d . . . . .
H1S H 0.267230 0.341975 0.719659 0.162 Uiso 1 1 calc R U . A 1
Cl1 Cl 0.5066(5) 0.34645(15) 0.7347(5) 0.1461(16) Uani 1 1 d . . . . .
Cl2A Cl 0.297(2) 0.2793(11) 0.786(2) 0.262(14) Uani 0.54(2) 1 d . . P B 1
Cl3A Cl 0.3095(16) 0.3070(11) 0.5776(13) 0.260(15) Uani 0.54(2) 1 d . . P B 1
Cl2B Cl 0.3293(16) 0.3110(6) 0.8629(15) 0.165(7) Uani 0.46(2) 1 d . . P B 2
Cl3B Cl 0.3484(12) 0.2705(5) 0.661(2) 0.189(12) Uani 0.46(2) 1 d . . P B 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
S S 0.3331 0.5567 '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
C3C Re1 C2C 90.1(4) . . ?
C3C Re1 C1C 86.9(5) . . ?
C2C Re1 C1C 89.2(4) . . ?
C3C Re1 N1 93.0(3) . . ?
C2C Re1 N1 174.5(3) . . ?
C1C Re1 N1 95.5(4) . . ?
C3C Re1 N1' 92.3(4) . . ?
C2C Re1 N1' 92.6(3) . . ?
C1C Re1 N1' 178.1(4) . . ?
N1 Re1 N1' 82.8(3) . . ?
C3C Re1 N10 177.4(4) . . ?
C2C Re1 N10 90.4(3) . . ?
C1C Re1 N10 90.6(4) . . ?
N1 Re1 N10 86.7(2) . . ?
N1' Re1 N10 90.2(3) . . ?
O1C C1C Re1 177.1(11) . . ?
O2C C2C Re1 177.9(9) . . ?
O3C C3C Re1 178.9(11) . . ?
C6 N1 C2 118.8(8) . . ?
C6 N1 Re1 118.7(6) . . ?
C2 N1 Re1 122.5(7) . . ?
N1 C2 C3 121.2(12) . . ?
C4 C3 C2 121.0(12) . . ?
C3 C4 C5 118.5(11) . . ?
C4 C5 C6 119.5(13) . . ?
N1 C6 C5 120.7(10) . . ?
N1 C6 N7 119.7(8) . . ?
C5 C6 N7 119.6(11) . . ?
C2' N1' C6' 119.2(9) . . ?
C2' N1' Re1 122.1(7) . . ?
C6' N1' Re1 118.7(7) . . ?
N1' C2' C3' 122.1(13) . . ?
C2' C3' C4' 120.2(14) . . ?
C3' C4' C5' 118.3(13) . . ?
C4' C5' C6' 119.2(13) . . ?
N1' C6' N7 119.9(9) . . ?
N1' C6' C5' 121.0(12) . . ?
N7 C6' C5' 119.0(11) . . ?
C6 N7 C6' 119.7(8) . . ?
C6 N7 C8 119.4(10) . . ?
C6' N7 C8 117.1(9) . . ?
N7 C8 C9 112.4(8) . . ?
C13 C9 N10 107.8(8) . . ?
C13 C9 C8 128.5(9) . . ?
N10 C9 C8 123.7(8) . . ?
N11 N10 C9 109.3(7) . . ?
N11 N10 Re1 113.9(5) . . ?
C9 N10 Re1 136.9(6) . . ?
N10 N11 N12 105.7(7) . . ?
C13 N12 N11 111.9(8) . . ?
C13 N12 C14 128.2(9) . . ?
N11 N12 C14 119.9(9) . . ?
N12 C13 C9 105.3(8) . . ?
C15 C14 N12 111.8(9) . . ?
C16 C15 C19 106.1(10) . . ?
C16 C15 C14 129.4(10) . . ?
C19 C15 C14 124.3(10) . . ?
C16 C15 Fe20 70.2(5) . . ?
C19 C15 Fe20 70.6(6) . . ?
C14 C15 Fe20 128.1(7) . . ?
C17 C16 C15 109.5(12) . . ?
C17 C16 Fe20 69.4(7) . . ?
C15 C16 Fe20 69.5(5) . . ?
C16 C17 C18 107.3(11) . . ?
C16 C17 Fe20 70.5(7) . . ?
C18 C17 Fe20 70.8(7) . . ?
C19 C18 C17 108.8(13) . . ?
C19 C18 Fe20 70.8(7) . . ?
C17 C18 Fe20 68.5(8) . . ?
C18 C19 C15 108.2(13) . . ?
C18 C19 Fe20 70.2(8) . . ?
C15 C19 Fe20 68.1(6) . . ?
C24 Fe20 C17 120.3(7) . . ?
C24 Fe20 C22 67.5(7) . . ?
C17 Fe20 C22 126.7(8) . . ?
C24 Fe20 C15 158.8(8) . . ?
C17 Fe20 C15 68.6(4) . . ?
C22 Fe20 C15 124.7(5) . . ?
C24 Fe20 C23 40.4(7) . . ?
C17 Fe20 C23 108.2(6) . . ?
C22 Fe20 C23 40.2(6) . . ?
C15 Fe20 C23 159.9(7) . . ?
C24 Fe20 C16 157.4(8) . . ?
C17 Fe20 C16 40.1(6) . . ?
C22 Fe20 C16 112.5(6) . . ?
C15 Fe20 C16 40.4(4) . . ?
C23 Fe20 C16 124.6(7) . . ?
C24 Fe20 C21 67.1(6) . . ?
C17 Fe20 C21 163.1(8) . . ?
C22 Fe20 C21 39.0(6) . . ?
C15 Fe20 C21 110.4(5) . . ?
C23 Fe20 C21 66.6(5) . . ?
C16 Fe20 C21 128.3(6) . . ?
C24 Fe20 C25 40.9(7) . . ?
C17 Fe20 C25 156.1(8) . . ?
C22 Fe20 C25 66.1(6) . . ?
C15 Fe20 C25 123.8(6) . . ?
C23 Fe20 C25 67.3(7) . . ?
C16 Fe20 C25 161.5(7) . . ?
C21 Fe20 C25 38.8(6) . . ?
C24 Fe20 C18 105.3(6) . . ?
C17 Fe20 C18 40.6(7) . . ?
C22 Fe20 C18 161.4(7) . . ?
C15 Fe20 C18 68.0(5) . . ?
C23 Fe20 C18 123.4(6) . . ?
C16 Fe20 C18 67.1(6) . . ?
C21 Fe20 C18 155.9(8) . . ?
C25 Fe20 C18 120.6(8) . . ?
C24 Fe20 C19 121.1(7) . . ?
C17 Fe20 C19 67.5(6) . . ?
C22 Fe20 C19 159.4(6) . . ?
C15 Fe20 C19 41.3(4) . . ?
C23 Fe20 C19 157.5(7) . . ?
C16 Fe20 C19 67.4(5) . . ?
C21 Fe20 C19 123.7(6) . . ?
C25 Fe20 C19 107.1(6) . . ?
C18 Fe20 C19 39.0(6) . . ?
C25 C21 C22 109.7(14) . . ?
C25 C21 Fe20 70.8(7) . . ?
C22 C21 Fe20 69.9(8) . . ?
C21 C22 C23 108.6(15) . . ?
C21 C22 Fe20 71.1(8) . . ?
C23 C22 Fe20 70.2(8) . . ?
C24 C23 C22 106.8(14) . . ?
C24 C23 Fe20 68.5(7) . . ?
C22 C23 Fe20 69.6(7) . . ?
C23 C24 C25 107.4(13) . . ?
C23 C24 Fe20 71.2(7) . . ?
C25 C24 Fe20 71.3(7) . . ?
C21 C25 C24 107.3(15) . . ?
C21 C25 Fe20 70.4(8) . . ?
C24 C25 Fe20 67.8(7) . . ?
O1T S1T O3T 126.1(11) . . ?
O1T S1T C1T 109.1(15) . . ?
O3T S1T C1T 111.9(10) . . ?
O1T S1T O2T 110.2(12) . . ?
O3T S1T O2T 111.4(10) . . ?
C1T S1T O2T 77.8(14) . . ?
F2T C1T F1T 111(2) . . ?
F2T C1T F3T 109(2) . . ?
F1T C1T F3T 110(2) . . ?
F2T C1T S1T 115.8(19) . . ?
F1T C1T S1T 119.1(19) . . ?
F3T C1T S1T 90.8(16) . . ?
Cl2A C1S Cl3A 111.3(18) . . ?
Cl2A C1S Cl1 127.1(13) . . ?
Cl3B C1S Cl1 112.2(10) . . ?
Cl3A C1S Cl1 101.7(11) . . ?
Cl3B C1S Cl2B 106.3(16) . . ?
Cl1 C1S Cl2B 99.1(10) . . ?
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 C3C 1.923(9) . ?
Re1 C2C 1.927(9) . ?
Re1 C1C 1.934(12) . ?
Re1 N1 2.191(7) . ?
Re1 N1' 2.192(7) . ?
Re1 N10 2.233(6) . ?
C1C O1C 1.145(13) . ?
C2C O2C 1.134(11) . ?
C3C O3C 1.128(11) . ?
N1 C6 1.340(13) . ?
N1 C2 1.346(12) . ?
C2 C3 1.370(16) . ?
C3 C4 1.34(2) . ?
C4 C5 1.37(2) . ?
C5 C6 1.400(13) . ?
C6 N7 1.401(14) . ?
N1' C2' 1.337(13) . ?
N1' C6' 1.340(12) . ?
C2' C3' 1.372(17) . ?
C3' C4' 1.38(2) . ?
C4' C5' 1.38(2) . ?
C5' C6' 1.413(16) . ?
C6' N7 1.405(14) . ?
N7 C8 1.445(12) . ?
C8 C9 1.522(14) . ?
C9 C13 1.353(13) . ?
C9 N10 1.357(11) . ?
N10 N11 1.324(10) . ?
N11 N12 1.335(10) . ?
N12 C13 1.330(14) . ?
N12 C14 1.478(12) . ?
C14 C15 1.463(13) . ?
C15 C16 1.401(14) . ?
C15 C19 1.440(15) . ?
C15 Fe20 2.024(8) . ?
C16 C17 1.39(2) . ?
C16 Fe20 2.034(10) . ?
C17 C18 1.41(2) . ?
C17 Fe20 2.021(12) . ?
C18 C19 1.37(2) . ?
C18 Fe20 2.051(13) . ?
C19 Fe20 2.059(12) . ?
Fe20 C24 1.997(11) . ?
Fe20 C22 2.023(13) . ?
Fe20 C23 2.031(12) . ?
Fe20 C21 2.038(11) . ?
Fe20 C25 2.042(13) . ?
C21 C25 1.35(2) . ?
C21 C22 1.356(19) . ?
C22 C23 1.39(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.41(2) . ?
S1T O1T 1.351(17) . ?
S1T O3T 1.366(12) . ?
S1T C1T 1.63(2) . ?
S1T O2T 1.742(17) . ?
C1T F2T 1.28(2) . ?
C1T F1T 1.31(2) . ?
C1T F3T 1.55(3) . ?
C1S Cl2A 1.64(3) . ?
C1S Cl3B 1.68(2) . ?
C1S Cl3A 1.73(2) . ?
C1S Cl1 1.731(19) . ?
C1S Cl2B 1.90(3) . ?
