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#$Date: 2024-07-05 19:42:53 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715710.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_7715710
loop_
_publ_author_name
'Levina, Aviva'
'Wardhani, Kartika'
'Stephens, Liam J.'
'Werrett, Melissa V.'
'Caporale, Chiara'
'Dallerba, Elena'
'Blair, Victoria L.'
'Massi, Massimiliano'
'Lay, Peter A.'
'Andrews, Philip C.'
_publ_section_title
;
 Neutral rhenium(I) tricarbonyl complexes with sulfur-donor ligands:
 anti-proliferative activity and cellular localization.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7866
_journal_page_last               7879
_journal_paper_doi               10.1039/d4dt00149d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C17 H15 N2 O5 Re S'
_chemical_formula_sum            'C17 H15 N2 O5 Re S'
_chemical_formula_weight         545.57
_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   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-28 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                107.9180(10)
_cell_angle_beta                 95.8580(10)
_cell_angle_gamma                113.6880(10)
_cell_formula_units_Z            4
_cell_length_a                   11.33820(10)
_cell_length_b                   12.5869(2)
_cell_length_c                   15.1417(2)
_cell_measurement_reflns_used    16551
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.7500
_cell_measurement_theta_min      4.1260
_cell_volume                     1818.63(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.078
_diffrn_reflns_theta_min         3.176
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.423
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.179
_refine_diff_density_min         -3.207
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0501
_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)+(0.0518P)²+15.8270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6977
_reflns_number_total             7552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00149d2.cif
_cod_data_source_block           MW-D119
_cod_depositor_comments
'Adding full bibliography for 7715710--7715713.cif.'
_cod_original_cell_volume        1818.63(4)
_cod_database_code               7715710
_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, -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 0.56076(3) 0.76218(3) 0.47798(2) 0.03418(11) Uani 1 1 d . . . . .
Re2 Re -0.16231(3) 0.25506(3) 0.05137(2) 0.03135(11) Uani 1 1 d . . . . .
S1 S 0.63304(19) 0.88882(17) 0.37687(14) 0.0393(4) Uani 1 1 d . . . . .
S2 S -0.1894(2) 0.11407(17) 0.14061(14) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.7669(7) 0.7740(8) 0.2205(6) 0.078(2) Uani 1 1 d . . . . .
O2 O 0.5908(7) 0.6002(6) 0.1980(7) 0.081(3) Uani 1 1 d . . . . .
O3 O 0.3103(6) 0.8013(6) 0.4740(5) 0.0530(16) Uani 1 1 d . . . . .
O4 O 0.3864(6) 0.5080(6) 0.3126(5) 0.0560(16) Uani 1 1 d . . . . .
O5 O 0.4691(7) 0.6219(6) 0.6114(5) 0.0537(15) Uani 1 1 d . . . . .
O6 O 0.0752(6) 0.2780(7) 0.3014(5) 0.0614(18) Uani 1 1 d . . . . .
O7 O -0.0107(5) 0.4007(5) 0.3735(5) 0.0471(14) Uani 1 1 d . . . . .
O8 O -0.1522(7) 0.3978(6) -0.0816(5) 0.0532(15) Uani 1 1 d . . . . .
O9 O -0.4458(5) 0.2183(6) 0.0548(5) 0.0488(14) Uani 1 1 d . . . . .
O10 O -0.0481(6) 0.5100(5) 0.2193(4) 0.0478(14) Uani 1 1 d . . . . .
N1 N 0.7006(6) 0.9415(6) 0.5904(5) 0.0354(13) Uani 1 1 d . . . . .
N2 N 0.7549(6) 0.7638(6) 0.4867(5) 0.0395(14) Uani 1 1 d . . . . .
N3 N 0.0296(6) 0.2590(6) 0.0426(4) 0.0320(12) Uani 1 1 d . . . . .
N4 N -0.2094(6) 0.0781(5) -0.0645(4) 0.0310(12) Uani 1 1 d . . . . .
C1 C 0.5628(9) 0.7809(9) 0.2496(7) 0.050(2) Uani 1 1 d . . . . .
H1 H 0.473168 0.712819 0.242377 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6553(8) 0.7217(8) 0.2213(6) 0.0407(17) Uani 1 1 d . . . . .
C3 C 0.6693(16) 0.5331(13) 0.1659(15) 0.117(7) Uani 1 1 d . . . . .
H3A H 0.668108 0.519867 0.098526 0.176 Uiso 1 1 calc R U . . .
H3B H 0.630282 0.451759 0.172365 0.176 Uiso 1 1 calc R U . . .
H3C H 0.761444 0.583251 0.205616 0.176 Uiso 1 1 calc R U . . .
C4 C 0.5476(11) 0.8466(11) 0.1872(8) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.634434 0.915549 0.195345 0.093 Uiso 1 1 calc R U . . .
H4B H 0.485322 0.880495 0.204701 0.093 Uiso 1 1 calc R U . . .
H4C H 0.512801 0.787591 0.119994 0.093 Uiso 1 1 calc R U . . .
C5 C 0.4036(9) 0.7873(7) 0.4750(7) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.4514(8) 0.6011(8) 0.3726(7) 0.0433(18) Uani 1 1 d . . . . .
C7 C 0.5061(7) 0.6739(7) 0.5637(6) 0.0407(18) Uani 1 1 d . . . . .
C8 C 0.6668(10) 1.0264(7) 0.6425(6) 0.0453(19) Uani 1 1 d . . . . .
H8 H 0.575347 1.007603 0.631062 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7595(12) 1.1410(9) 0.7126(7) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.731860 1.199284 0.748064 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8909(11) 1.1686(8) 0.7299(7) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.955988 1.246334 0.777852 0.072 Uiso 1 1 calc R U . . .
C11 C 0.9283(9) 1.0820(9) 0.6769(7) 0.054(2) Uani 1 1 d . . . . .
H11 H 1.019399 1.099642 0.688455 0.065 Uiso 1 1 calc R U . . .
C12 C 0.8309(7) 0.9681(7) 0.6061(6) 0.0376(16) Uani 1 1 d . . . . .
C13 C 0.8620(7) 0.8720(8) 0.5468(6) 0.0389(17) Uani 1 1 d . . . . .
C14 C 0.9912(8) 0.8861(10) 0.5490(7) 0.051(2) Uani 1 1 d . . . . .
H14 H 1.066109 0.962474 0.590299 0.061 Uiso 1 1 calc R U . . .
C15 C 1.0089(10) 0.7896(12) 0.4917(9) 0.065(3) Uani 1 1 d . . . . .
H15 H 1.096476 0.799000 0.492442 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8996(11) 0.6778(11) 0.4324(8) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.910726 0.609071 0.393328 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7750(9) 0.6689(9) 0.4315(7) 0.0452(19) Uani 1 1 d . . . . .
H17 H 0.699603 0.592809 0.390380 0.054 Uiso 1 1 calc R U . . .
C21 C -0.1622(8) 0.1910(8) 0.2697(6) 0.0437(18) Uani 1 1 d . . . . .
H21 H -0.170908 0.126141 0.297082 0.052 Uiso 1 1 calc R U . . .
C22 C -0.0179(7) 0.2944(8) 0.3135(6) 0.0402(17) Uani 1 1 d . . . . .
C23 C 0.1234(8) 0.5020(8) 0.4175(7) 0.053(2) Uani 1 1 d . . . . .
H23A H 0.180972 0.470153 0.440837 0.079 Uiso 1 1 calc R U . . .
H23B H 0.122557 0.568688 0.471527 0.079 Uiso 1 1 calc R U . . .
H23C H 0.157611 0.535557 0.369943 0.079 Uiso 1 1 calc R U . . .
C24 C -0.2686(9) 0.2303(10) 0.2947(7) 0.056(2) Uani 1 1 d . . . . .
H24A H -0.258044 0.257974 0.364308 0.084 Uiso 1 1 calc R U . . .
H24B H -0.357020 0.158888 0.261539 0.084 Uiso 1 1 calc R U . . .
H24C H -0.259567 0.299459 0.274510 0.084 Uiso 1 1 calc R U . . .
C25 C -0.1531(7) 0.3455(7) -0.0340(6) 0.0394(17) Uani 1 1 d . . . . .
C26 C -0.3403(8) 0.2313(7) 0.0527(6) 0.0387(17) Uani 1 1 d . . . . .
C27 C -0.0933(7) 0.4136(7) 0.1585(6) 0.0365(16) Uani 1 1 d . . . . .
C28 C 0.1470(7) 0.3511(7) 0.0979(5) 0.0351(15) Uani 1 1 d . . . . .
H28 H 0.148537 0.419223 0.148500 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2678(7) 0.3538(8) 0.0864(6) 0.0405(17) Uani 1 1 d . . . . .
H29 H 0.349673 0.422405 0.127613 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2667(8) 0.2563(8) 0.0147(6) 0.0414(17) Uani 1 1 d . . . . .
H30 H 0.347953 0.256344 0.004450 0.050 Uiso 1 1 calc R U . . .
C31 C 0.1453(7) 0.1566(7) -0.0433(6) 0.0357(15) Uani 1 1 d . . . . .
H31 H 0.142799 0.087467 -0.093299 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0272(7) 0.1588(6) -0.0277(5) 0.0314(14) Uani 1 1 d . . . . .
C33 C -0.1049(7) 0.0575(7) -0.0841(5) 0.0320(14) Uani 1 1 d . . . . .
C34 C -0.1244(7) -0.0556(7) -0.1542(5) 0.0323(14) Uani 1 1 d . . . . .
H34 H -0.050036 -0.069029 -0.166776 0.039 Uiso 1 1 calc R U . . .
C35 C -0.2520(8) -0.1470(7) -0.2046(6) 0.0382(16) Uani 1 1 d . . . . .
H35 H -0.266809 -0.223906 -0.252341 0.046 Uiso 1 1 calc R U . . .
C36 C -0.3585(8) -0.1250(7) -0.1847(5) 0.0366(16) Uani 1 1 d . . . . .
H36 H -0.447234 -0.185830 -0.219693 0.044 Uiso 1 1 calc R U . . .
C37 C -0.3338(7) -0.0128(7) -0.1128(5) 0.0341(15) Uani 1 1 d . . . . .
H37 H -0.407281 0.000259 -0.097301 0.041 Uiso 1 1 calc R U . . .
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'
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'
S S 0.3331 0.5567 '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'
Re Re -5.2083 5.8923 '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
-1 1 -1 0.0302
1 -1 1 0.0302
-1 -1 1 0.0414
1 1 -1 0.0414
-3 3 5 0.0322
3 -3 -5 0.0322
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
C5 Re1 C6 87.3(3) . . ?
C5 Re1 C7 88.9(4) . . ?
C6 Re1 C7 86.7(3) . . ?
C5 Re1 N1 98.1(3) . . ?
C6 Re1 N1 174.0(3) . . ?
C7 Re1 N1 95.9(3) . . ?
C5 Re1 N2 171.5(3) . . ?
C6 Re1 N2 99.6(3) . . ?
C7 Re1 N2 96.4(3) . . ?
N1 Re1 N2 74.8(3) . . ?
C5 Re1 S1 89.5(3) . . ?
C6 Re1 S1 96.8(3) . . ?
C7 Re1 S1 176.1(2) . . ?
N1 Re1 S1 80.82(18) . . ?
N2 Re1 S1 84.80(19) . . ?
C26 Re2 C27 89.4(3) . . ?
C26 Re2 C25 90.5(3) . . ?
C27 Re2 C25 88.1(3) . . ?
C26 Re2 N3 173.5(3) . . ?
C27 Re2 N3 96.4(3) . . ?
C25 Re2 N3 92.5(3) . . ?
C26 Re2 N4 99.2(3) . . ?
C27 Re2 N4 171.1(3) . . ?
C25 Re2 N4 94.2(3) . . ?
N3 Re2 N4 74.9(2) . . ?
C26 Re2 S2 88.6(3) . . ?
C27 Re2 S2 99.4(2) . . ?
C25 Re2 S2 172.4(2) . . ?
N3 Re2 S2 87.64(17) . . ?
N4 Re2 S2 78.57(17) . . ?
C1 S1 Re1 108.1(3) . . ?
C21 S2 Re2 114.1(3) . . ?
C2 O2 C3 114.0(9) . . ?
C22 O7 C23 114.4(6) . . ?
C8 N1 C12 118.8(7) . . ?
C8 N1 Re1 124.6(6) . . ?
C12 N1 Re1 116.6(5) . . ?
C17 N2 C13 118.9(7) . . ?
C17 N2 Re1 124.3(6) . . ?
C13 N2 Re1 116.6(5) . . ?
C28 N3 C32 118.1(6) . . ?
C28 N3 Re2 125.4(5) . . ?
C32 N3 Re2 116.5(5) . . ?
C37 N4 C33 118.8(6) . . ?
C37 N4 Re2 124.5(5) . . ?
C33 N4 Re2 116.6(5) . . ?
C4 C1 C2 110.9(9) . . ?
C4 C1 S1 111.4(7) . . ?
C2 C1 S1 108.3(6) . . ?
C4 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
S1 C1 H1 108.7 . . ?
O1 C2 O2 123.5(9) . . ?
O1 C2 C1 127.0(9) . . ?
O2 C2 C1 109.5(7) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 Re1 179.2(9) . . ?
O4 C6 Re1 178.7(8) . . ?
O5 C7 Re1 176.9(7) . . ?
N1 C8 C9 122.9(9) . . ?
N1 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 119.0(10) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.2(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 119.6(9) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N1 C12 C11 120.5(8) . . ?
N1 C12 C13 116.5(6) . . ?
C11 C12 C13 123.1(8) . . ?
N2 C13 C14 120.3(8) . . ?
N2 C13 C12 115.2(7) . . ?
C14 C13 C12 124.4(8) . . ?
C15 C14 C13 119.6(9) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.1(9) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 118.3(10) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
N2 C17 C16 122.7(9) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C24 C21 C22 115.7(7) . . ?
C24 C21 S2 112.9(6) . . ?
C22 C21 S2 109.5(6) . . ?
C24 C21 H21 106.0 . . ?
C22 C21 H21 106.0 . . ?
S2 C21 H21 106.0 . . ?
O6 C22 O7 124.2(7) . . ?
O6 C22 C21 123.6(8) . . ?
O7 C22 C21 111.8(7) . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 Re2 177.1(7) . . ?
O9 C26 Re2 179.1(8) . . ?
O10 C27 Re2 176.5(7) . . ?
N3 C28 C29 123.7(7) . . ?
N3 C28 H28 118.1 . . ?
C29 C28 H28 118.1 . . ?
C30 C29 C28 118.6(7) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 119.2(7) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N3 C32 C31 120.7(6) . . ?
N3 C32 C33 115.9(6) . . ?
C31 C32 C33 123.4(6) . . ?
N4 C33 C34 121.2(6) . . ?
N4 C33 C32 116.1(6) . . ?
C34 C33 C32 122.7(6) . . ?
C35 C34 C33 119.5(7) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.0(7) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C37 119.2(7) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
N4 C37 C36 122.3(7) . . ?
N4 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
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 C5 1.929(10) . ?
Re1 C6 1.944(9) . ?
Re1 C7 1.950(10) . ?
Re1 N1 2.171(6) . ?
Re1 N2 2.183(6) . ?
Re1 S1 2.503(2) . ?
Re2 C26 1.920(8) . ?
Re2 C27 1.928(8) . ?
Re2 C25 1.952(9) . ?
Re2 N3 2.175(6) . ?
Re2 N4 2.185(5) . ?
Re2 S2 2.488(2) . ?
S1 C1 1.844(9) . ?
S2 C21 1.824(9) . ?
O1 C2 1.172(10) . ?
O2 C2 1.309(11) . ?
O2 C3 1.476(13) . ?
O3 C5 1.140(11) . ?
O4 C6 1.121(10) . ?
O5 C7 1.122(11) . ?
O6 C22 1.175(10) . ?
O7 C22 1.332(10) . ?
O7 C23 1.447(10) . ?
O8 C25 1.115(10) . ?
O9 C26 1.146(10) . ?
O10 C27 1.140(9) . ?
N1 C8 1.336(11) . ?
N1 C12 1.354(10) . ?
N2 C17 1.349(10) . ?
N2 C13 1.357(10) . ?
N3 C28 1.324(9) . ?
N3 C32 1.366(9) . ?
N4 C37 1.345(9) . ?
N4 C33 1.352(9) . ?
C1 C4 1.473(14) . ?
C1 C2 1.537(12) . ?
C1 H1 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 C9 1.387(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.362(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.460(12) . ?
C13 C14 1.399(11) . ?
C14 C15 1.360(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 C24 1.517(12) . ?
C21 C22 1.532(10) . ?
C21 H21 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 C29 1.387(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.461(10) . ?
C33 C34 1.405(10) . ?
C34 C35 1.377(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
