#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001388.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_7001388
loop_
_publ_author_name
'Kabir, S. E.'
'Alam, J.'
'Ghosh, S.'
'Kundu, K.'
'Hogarth, G.'
'Tocher, D. A.'
'Hossain, G. M. G.'
'Roesky, H. W.'
_publ_section_title
;
 Synthesis, structure and reactivity of tetranuclear square-type
 complexes of rhenium and manganese bearing pyrimidine-2-thiolate
 (pymS) ligands: versatile and efficient precursors for mono- and
 polynuclear compounds containing M(CO)3 (M = Re, Mn) fragments
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4458
_journal_page_last               4467
_journal_paper_doi               10.1039/b815337j
_journal_year                    2009
_chemical_formula_moiety         'C28 H12 N8 O12 Re4 S4, C2 H6 O'
_chemical_formula_sum            'C30 H18 N8 O13 Re4 S4'
_chemical_formula_weight         1571.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.186(3)
_cell_length_b                   15.700(6)
_cell_length_c                   13.832(6)
_cell_measurement_reflns_used    9234
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4520(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'CAD4 Express (Enraf Nonius, 1994)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18556
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.926
_exptl_absorpt_correction_T_max  0.2186
_exptl_absorpt_correction_T_min  0.1381
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
[North et al. (1968) Acta. Cryst. A24, 351]
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0549P)²+1.2059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                5587
_reflns_number_total             9234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815337j.txt
_cod_data_source_block           comp1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001388
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.10893(2) 0.43595(3) 0.24386(3) 0.02959(12) Uani 1 1 d . . .
Re2 Re 0.33133(2) 0.28951(3) 0.10721(3) 0.03667(13) Uani 1 1 d . . .
Re3 Re 0.39513(2) 0.63132(3) -0.01316(4) 0.03318(13) Uani 1 1 d . . .
Re4 Re 0.14139(2) 0.75469(3) 0.03437(3) 0.02935(12) Uani 1 1 d . . .
S1 S 0.21867(14) 0.3669(2) 0.2583(2) 0.0371(7) Uani 1 1 d . . .
S2 S 0.35823(16) 0.40413(19) -0.0075(2) 0.0391(7) Uani 1 1 d . . .
S3 S 0.31484(13) 0.72054(19) 0.0549(2) 0.0369(7) Uani 1 1 d . . .
S4 S 0.08632(13) 0.61690(19) 0.0688(2) 0.0362(7) Uani 1 1 d . . .
O1 O -0.0285(4) 0.4996(7) 0.1720(7) 0.063(3) Uani 1 1 d . . .
O2 O 0.0933(6) 0.4952(7) 0.4482(7) 0.081(4) Uani 1 1 d . . .
O3 O 0.0524(5) 0.2640(6) 0.2852(8) 0.071(3) Uani 1 1 d . . .
O4 O 0.3075(5) 0.1803(7) 0.2788(8) 0.076(3) Uani 1 1 d . . .
O5 O 0.2936(8) 0.1351(8) -0.0282(9) 0.123(6) Uani 1 1 d . . .
O6 O 0.4671(5) 0.2171(8) 0.1497(11) 0.102(4) Uani 1 1 d . . .
O7 O 0.4714(4) 0.5137(6) -0.1241(6) 0.055(3) Uani 1 1 d . . .
O8 O 0.5218(5) 0.7049(7) 0.0967(8) 0.077(3) Uani 1 1 d . . .
O9 O 0.3927(5) 0.7543(8) -0.1790(10) 0.094(4) Uani 1 1 d . . .
O10 O 0.2265(5) 0.9129(6) 0.0509(8) 0.062(3) Uani 1 1 d . . .
O11 O 0.0729(5) 0.8190(6) -0.1678(8) 0.068(3) Uani 1 1 d . . .
O12 O 0.0573(5) 0.8657(7) 0.1374(9) 0.082(4) Uani 1 1 d . . .
N1 N 0.1355(4) 0.4017(6) 0.1045(6) 0.030(2) Uani 1 1 d . . .
N2 N 0.2317(4) 0.3437(6) 0.0674(6) 0.033(2) Uani 1 1 d . . .
N3 N 0.3600(4) 0.4115(6) 0.1771(6) 0.034(2) Uani 1 1 d . . .
N4 N 0.3865(4) 0.5426(6) 0.1087(6) 0.033(2) Uani 1 1 d . . .
N5 N 0.2946(4) 0.6030(6) -0.0721(6) 0.029(2) Uani 1 1 d . . .
N6 N 0.1983(4) 0.6667(5) -0.0437(7) 0.028(2) Uani 1 1 d . . .
N7 N 0.1856(4) 0.6884(5) 0.1682(6) 0.027(2) Uani 1 1 d . . .
N8 N 0.1632(4) 0.5555(6) 0.2349(6) 0.029(2) Uani 1 1 d . . .
C1 C 0.0249(6) 0.4794(8) 0.2003(9) 0.044(3) Uani 1 1 d . . .
C2 C 0.0986(6) 0.4698(9) 0.3732(10) 0.049(4) Uani 1 1 d . . .
C3 C 0.0728(6) 0.3281(9) 0.2659(9) 0.047(3) Uani 1 1 d . . .
C4 C 0.3138(6) 0.2197(9) 0.2137(10) 0.052(4) Uani 1 1 d . . .
C5 C 0.3069(9) 0.1930(10) 0.0208(11) 0.071(5) Uani 1 1 d . . .
C6 C 0.4164(7) 0.2469(10) 0.1334(10) 0.059(4) Uani 1 1 d . . .
C7 C 0.4421(6) 0.5544(8) -0.0805(9) 0.044(3) Uani 1 1 d . . .
C8 C 0.4747(6) 0.6737(8) 0.0559(11) 0.049(3) Uani 1 1 d . . .
C9 C 0.3953(6) 0.7086(8) -0.1152(10) 0.048(3) Uani 1 1 d . . .
C10 C 0.1960(6) 0.8513(8) 0.0420(8) 0.037(3) Uani 1 1 d . . .
C11 C 0.0978(6) 0.7941(8) -0.0898(9) 0.042(3) Uani 1 1 d . . .
C12 C 0.0883(6) 0.8238(8) 0.0979(10) 0.048(3) Uani 1 1 d . . .
C13 C 0.1096(5) 0.4029(7) 0.0094(8) 0.036(3) Uani 1 1 d . . .
H13 H 0.0666 0.4217 -0.0113 0.043 Uiso 1 1 calc R . .
C14 C 0.1449(6) 0.3771(7) -0.0593(8) 0.041(3) Uani 1 1 d . . .
H14 H 0.1272 0.3795 -0.1276 0.049 Uiso 1 1 calc R . .
C15 C 0.2045(6) 0.3488(7) -0.0281(8) 0.038(3) Uani 1 1 d . . .
H15 H 0.2289 0.3313 -0.0757 0.046 Uiso 1 1 calc R . .
C16 C 0.1964(5) 0.3690(7) 0.1332(8) 0.030(2) Uani 1 1 d . . .
C17 C 0.3718(6) 0.4422(8) 0.2664(8) 0.040(3) Uani 1 1 d . . .
H17 H 0.3665 0.4074 0.3206 0.048 Uiso 1 1 calc R . .
C18 C 0.3919(6) 0.5255(9) 0.2814(9) 0.051(4) Uani 1 1 d . . .
H18 H 0.4012 0.5493 0.3457 0.061 Uiso 1 1 calc R . .
C19 C 0.3981(6) 0.5724(8) 0.2009(9) 0.044(3) Uani 1 1 d . . .
H19 H 0.4114 0.6300 0.2109 0.053 Uiso 1 1 calc R . .
C20 C 0.3689(5) 0.4613(7) 0.0976(8) 0.032(3) Uani 1 1 d . . .
C21 C 0.2613(6) 0.5558(8) -0.1426(9) 0.044(3) Uani 1 1 d . . .
H21 H 0.2835 0.5169 -0.1769 0.053 Uiso 1 1 calc R . .
C22 C 0.1962(6) 0.5611(7) -0.1678(9) 0.041(3) Uani 1 1 d . . .
H22 H 0.1724 0.5278 -0.2193 0.049 Uiso 1 1 calc R . .
C23 C 0.1675(6) 0.6168(8) -0.1151(9) 0.041(3) Uani 1 1 d . . .
H23 H 0.1220 0.6206 -0.1301 0.049 Uiso 1 1 calc R . .
C24 C 0.2623(5) 0.6590(7) -0.0262(8) 0.030(2) Uani 1 1 d . . .
C25 C 0.2342(5) 0.7021(7) 0.2417(8) 0.032(3) Uani 1 1 d . . .
H25 H 0.2584 0.7531 0.2436 0.038 Uiso 1 1 calc R . .
C26 C 0.2497(6) 0.6436(8) 0.3145(8) 0.039(3) Uani 1 1 d . . .
H26 H 0.2838 0.6530 0.3686 0.047 Uiso 1 1 calc R . .
C27 C 0.2140(5) 0.5705(7) 0.3067(7) 0.033(3) Uani 1 1 d . . .
H27 H 0.2259 0.5277 0.3552 0.039 Uiso 1 1 calc R . .
C28 C 0.1492(5) 0.6166(7) 0.1663(8) 0.031(3) Uani 1 1 d . . .
O1S O 0.452(2) 0.602(3) 0.615(3) 0.081(13) Uiso 0.25 1 d P . .
O1S' O 0.3737(19) 0.507(2) 0.649(3) 0.064(11) Uiso 0.25 1 d P . .
C1S C 0.411(2) 0.552(3) 0.588(3) 0.093(12) Uiso 0.50 1 d P . .
C2S C 0.375(2) 0.546(2) 0.509(3) 0.095(12) Uiso 0.50 1 d P . .
O2S O 0.150(2) 0.415(3) 0.679(4) 0.077(13) Uiso 0.25 1 d P . .
O2S' O 0.099(3) 0.396(3) 0.647(4) 0.091(15) Uiso 0.25 1 d P . .
C3S C 0.136(2) 0.371(3) 0.632(3) 0.096(13) Uiso 0.50 1 d P . .
C4S C 0.0862(17) 0.322(2) 0.575(3) 0.081(10) Uiso 0.50 1 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'
S S 0.1246 0.1234 '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
C1 Re1 C3 89.4(5) . . ?
C1 Re1 C2 86.2(6) . . ?
C3 Re1 C2 88.7(5) . . ?
C1 Re1 N1 101.0(4) . . ?
C3 Re1 N1 95.8(5) . . ?
C2 Re1 N1 171.6(5) . . ?
C1 Re1 N8 98.3(4) . . ?
C3 Re1 N8 171.5(4) . . ?
C2 Re1 N8 88.2(4) . . ?
N1 Re1 N8 86.4(3) . . ?
C1 Re1 S1 165.9(4) . . ?
C3 Re1 S1 89.8(4) . . ?
C2 Re1 S1 107.9(4) . . ?
N1 Re1 S1 65.1(2) . . ?
N8 Re1 S1 83.6(2) . . ?
C6 Re2 C4 88.0(6) . . ?
C6 Re2 C5 88.7(7) . . ?
C4 Re2 C5 87.7(6) . . ?
C6 Re2 N3 92.8(5) . . ?
C4 Re2 N3 103.8(5) . . ?
C5 Re2 N3 168.5(5) . . ?
C6 Re2 N2 176.4(5) . . ?
C4 Re2 N2 95.5(4) . . ?
C5 Re2 N2 90.8(5) . . ?
N3 Re2 N2 86.9(3) . . ?
C6 Re2 S2 93.1(4) . . ?
C4 Re2 S2 168.7(4) . . ?
C5 Re2 S2 103.5(4) . . ?
N3 Re2 S2 65.0(2) . . ?
N2 Re2 S2 83.6(2) . . ?
C9 Re3 C8 91.5(6) . . ?
C9 Re3 C7 88.1(5) . . ?
C8 Re3 C7 88.5(5) . . ?
C9 Re3 N5 89.4(5) . . ?
C8 Re3 N5 167.1(5) . . ?
C7 Re3 N5 104.4(4) . . ?
C9 Re3 N4 175.1(4) . . ?
C8 Re3 N4 91.6(5) . . ?
C7 Re3 N4 95.6(4) . . ?
N5 Re3 N4 86.7(3) . . ?
C9 Re3 S3 91.0(4) . . ?
C8 Re3 S3 102.4(4) . . ?
C7 Re3 S3 169.1(4) . . ?
N5 Re3 S3 64.7(2) . . ?
N4 Re3 S3 84.7(2) . . ?
C12 Re4 C11 90.1(6) . . ?
C12 Re4 C10 85.7(5) . . ?
C11 Re4 C10 88.7(5) . . ?
C12 Re4 N7 94.5(5) . . ?
C11 Re4 N7 170.4(4) . . ?
C10 Re4 N7 100.0(4) . . ?
C12 Re4 N6 176.0(5) . . ?
C11 Re4 N6 88.8(5) . . ?
C10 Re4 N6 98.2(4) . . ?
N7 Re4 N6 86.0(3) . . ?
C12 Re4 S4 93.9(4) . . ?
C11 Re4 S4 106.5(4) . . ?
C10 Re4 S4 164.7(3) . . ?
N7 Re4 S4 64.8(2) . . ?
N6 Re4 S4 82.7(2) . . ?
C16 S1 Re1 80.6(4) . . ?
C20 S2 Re2 81.3(4) . . ?
C24 S3 Re3 81.1(4) . . ?
C28 S4 Re4 80.4(4) . . ?
C13 N1 C16 119.0(10) . . ?
C13 N1 Re1 138.3(8) . . ?
C16 N1 Re1 102.7(6) . . ?
C16 N2 C15 117.3(10) . . ?
C16 N2 Re2 124.3(7) . . ?
C15 N2 Re2 118.4(8) . . ?
C17 N3 C20 120.7(10) . . ?
C17 N3 Re2 137.1(8) . . ?
C20 N3 Re2 102.2(7) . . ?
C20 N4 C19 116.3(10) . . ?
C20 N4 Re3 125.0(7) . . ?
C19 N4 Re3 118.6(8) . . ?
C21 N5 C24 117.9(10) . . ?
C21 N5 Re3 137.8(8) . . ?
C24 N5 Re3 103.7(7) . . ?
C23 N6 C24 114.9(9) . . ?
C23 N6 Re4 119.1(7) . . ?
C24 N6 Re4 126.0(7) . . ?
C25 N7 C28 120.4(9) . . ?
C25 N7 Re4 136.5(7) . . ?
C28 N7 Re4 103.1(7) . . ?
C27 N8 C28 116.1(9) . . ?
C27 N8 Re1 117.4(7) . . ?
C28 N8 Re1 126.5(7) . . ?
O1 C1 Re1 174.6(12) . . ?
O2 C2 Re1 175.6(11) . . ?
O3 C3 Re1 175.8(12) . . ?
O4 C4 Re2 175.5(13) . . ?
O5 C5 Re2 178.2(13) . . ?
O6 C6 Re2 176.7(14) . . ?
O7 C7 Re3 175.0(12) . . ?
O8 C8 Re3 175.5(12) . . ?
O9 C9 Re3 176.8(13) . . ?
O10 C10 Re4 175.1(11) . . ?
O11 C11 Re4 177.6(11) . . ?
O12 C12 Re4 178.8(14) . . ?
N1 C13 C14 120.1(10) . . ?
N1 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 118.6(10) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 N2 123.1(11) . . ?
C14 C15 H15 118.4 . . ?
N2 C15 H15 118.4 . . ?
N2 C16 N1 121.7(10) . . ?
N2 C16 S1 126.8(8) . . ?
N1 C16 S1 111.5(8) . . ?
N3 C17 C18 119.5(11) . . ?
N3 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 117.6(12) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
N4 C19 C18 124.2(12) . . ?
N4 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
N4 C20 N3 121.6(9) . . ?
N4 C20 S2 126.9(9) . . ?
N3 C20 S2 111.5(8) . . ?
N5 C21 C22 122.1(11) . . ?
N5 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 115.9(11) . . ?
C23 C22 H22 122.0 . . ?
C21 C22 H22 122.0 . . ?
N6 C23 C22 124.9(11) . . ?
N6 C23 H23 117.6 . . ?
C22 C23 H23 117.6 . . ?
N6 C24 N5 124.2(10) . . ?
N6 C24 S3 125.3(8) . . ?
N5 C24 S3 110.5(8) . . ?
N7 C25 C26 120.4(10) . . ?
N7 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 117.2(10) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 H26 121.4 . . ?
N8 C27 C26 124.1(10) . . ?
N8 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
N8 C28 N7 121.7(10) . . ?
N8 C28 S4 126.7(8) . . ?
N7 C28 S4 111.6(8) . . ?
O1S C1S C2S 130(5) . . ?
O1S C1S O1S' 126(5) . . ?
C2S C1S O1S' 100(4) . . ?
C3S O2S O2S' 52(4) . . ?
C3S O2S' O2S 55(4) . . ?
C3S O2S' C4S 65(5) . . ?
O2S O2S' C4S 119(5) . . ?
O2S' C3S O2S 73(5) . . ?
O2S' C3S C4S 78(5) . . ?
O2S C3S C4S 151(6) . . ?
C3S C4S O2S' 37(2) . . ?
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 C1 1.896(13) . ?
Re1 C3 1.907(14) . ?
Re1 C2 1.918(14) . ?
Re1 N1 2.175(9) . ?
Re1 N8 2.217(9) . ?
Re1 S1 2.539(3) . ?
Re2 C6 1.893(15) . ?
Re2 C4 1.927(14) . ?
Re2 C5 1.939(18) . ?
Re2 N3 2.179(9) . ?
Re2 N2 2.246(9) . ?
Re2 S2 2.533(3) . ?
Re3 C9 1.862(13) . ?
Re3 C8 1.895(14) . ?
Re3 C7 1.913(13) . ?
Re3 N5 2.180(9) . ?
Re3 N4 2.220(9) . ?
Re3 S3 2.518(3) . ?
Re4 C12 1.892(14) . ?
Re4 C11 1.896(13) . ?
Re4 C10 1.899(13) . ?
Re4 N7 2.177(8) . ?
Re4 N6 2.239(9) . ?
Re4 S4 2.545(3) . ?
S1 C16 1.706(11) . ?
S2 C20 1.686(11) . ?
S3 C24 1.722(11) . ?
S4 C28 1.709(11) . ?
O1 C1 1.169(14) . ?
O2 C2 1.136(15) . ?
O3 C3 1.146(14) . ?
O4 C4 1.120(15) . ?
O5 C5 1.137(18) . ?
O6 C6 1.154(16) . ?
O7 C7 1.140(13) . ?
O8 C8 1.161(15) . ?
O9 C9 1.131(15) . ?
O10 C10 1.156(14) . ?
O11 C11 1.175(14) . ?
O12 C12 1.139(15) . ?
N1 C13 1.327(13) . ?
N1 C16 1.376(13) . ?
N2 C16 1.342(13) . ?
N2 C15 1.342(13) . ?
N3 C17 1.306(14) . ?
N3 C20 1.391(14) . ?
N4 C20 1.332(14) . ?
N4 C19 1.337(14) . ?
N5 C21 1.319(15) . ?
N5 C24 1.345(13) . ?
N6 C23 1.332(14) . ?
N6 C24 1.336(13) . ?
N7 C25 1.323(13) . ?
N7 C28 1.363(13) . ?
N8 C27 1.342(13) . ?
N8 C28 1.343(13) . ?
C13 C14 1.377(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.332(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.380(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(17) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.361(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(16) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.357(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(15) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O1S C1S 1.17(5) . ?
O1S' C1S 1.45(5) . ?
C1S C2S 1.21(5) . ?
O2S C3S 0.97(5) . ?
O2S O2S' 1.13(6) . ?
O2S' C3S 0.94(6) . ?
O2S' C4S 1.53(6) . ?
C3S C4S 1.41(5) . ?
