#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:38:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015133.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_7015133
loop_
_publ_author_name
'Gupta, Deepak'
'Rajakannu, Palanisamy'
'Shankar, Bhaskaran'
'Shanmugam, Ramasamy'
'Hussain, Firasat'
'Sarkar, Biprajit'
'Sathiyendiran, Malaichamy'
_publ_section_title
;
 Furan-decorated neutral Re(i)-based 2D rectangle and 3D trigonal
 prism.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5433
_journal_page_last               5435
_journal_paper_doi               10.1039/c0dt01227k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C84 H54 N12 O24 Re6 S6'
_chemical_formula_weight         2924.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.2217(3)
_cell_length_b                   23.2217(3)
_cell_length_c                   29.1908(6)
_cell_measurement_reflns_used    20173
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.3507
_cell_measurement_theta_min      2.4548
_cell_volume                     13632.2(4)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            151845
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    8.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.377
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         15483
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0090P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                9321
_reflns_number_total             15483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01227k.txt
_cod_data_source_block           msdu02
_cod_database_code               7015133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'y, x, -z'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
C1 C 1.3288(6) 1.0787(8) 0.0626(6) 0.089(5) Uani 1 1 d . . .
C2 C 1.4327(7) 1.1139(6) 0.1181(5) 0.079(5) Uani 1 1 d . . .
C3 C 1.4010(7) 1.0165(7) 0.0601(6) 0.077(6) Uani 1 1 d . . .
C4 C 1.4573(6) 1.0102(6) 0.1808(5) 0.089(5) Uani 1 1 d . . .
H4A H 1.4790 1.0581 0.1779 0.107 Uiso 1 1 calc R . .
H4B H 1.4632 1.0001 0.2121 0.107 Uiso 1 1 calc R . .
C5 C 1.4894(12) 0.9854(15) 0.1500(9) 0.188(5) Uani 1 1 d . . .
C6 C 1.4798(7) 0.9318(7) 0.1424(7) 0.131(8) Uani 1 1 d . . .
H6 H 1.4453 0.8931 0.1550 0.158 Uiso 1 1 calc R . .
C7 C 1.5679(11) 0.9949(13) 0.1045(9) 0.188(5) Uani 1 1 d . . .
H7 H 1.6054 1.0115 0.0859 0.226 Uiso 1 1 calc R . .
C8 C 1.5251(10) 0.9332(10) 0.1129(8) 0.153(9) Uani 1 1 d U . .
H8 H 1.5255 0.8964 0.1007 0.184 Uiso 1 1 calc R . .
C9 C 1.1975(5) 0.9385(6) 0.1020(4) 0.052(4) Uani 1 1 d . . .
H9 H 1.1969 0.9782 0.1043 0.063 Uiso 1 1 calc R . .
C10 C 1.1369(5) 0.8802(5) 0.1043(4) 0.044(3) Uani 1 1 d . . .
H10 H 1.0976 0.8807 0.1092 0.052 Uiso 1 1 calc R . .
C11 C 1.1370(5) 0.8217(5) 0.0990(3) 0.025(3) Uani 1 1 d . . .
C12 C 1.1965(5) 0.8237(5) 0.0899(3) 0.035(3) Uani 1 1 d . . .
H12 H 1.1973 0.7847 0.0840 0.042 Uiso 1 1 calc R . .
C13 C 1.2543(5) 0.8839(5) 0.0897(4) 0.050(3) Uani 1 1 d . . .
H13 H 1.2940 0.8842 0.0844 0.060 Uiso 1 1 calc R . .
C14 C 1.0732(6) 0.7592(6) 0.1029(4) 0.044(3) Uani 1 1 d . . .
C15 C 0.9616(5) 0.6995(6) 0.1114(4) 0.027(3) Uani 1 1 d . . .
C16 C 0.8968(4) 0.6977(5) 0.1138(4) 0.029(3) Uani 1 1 d . . .
C17 C 0.8926(5) 0.7541(5) 0.1043(4) 0.059(4) Uani 1 1 d . . .
H17 H 0.9306 0.7944 0.0978 0.070 Uiso 1 1 calc R . .
C18 C 0.8309(5) 0.7492(6) 0.1046(4) 0.061(4) Uani 1 1 d . . .
H18 H 0.8296 0.7881 0.0997 0.074 Uiso 1 1 calc R . .
C19 C 0.7795(5) 0.6404(5) 0.1210(4) 0.043(3) Uani 1 1 d . . .
H19 H 0.7409 0.6003 0.1269 0.051 Uiso 1 1 calc R . .
C20 C 0.8390(5) 0.6419(5) 0.1227(4) 0.042(3) Uani 1 1 d . . .
H20 H 0.8396 0.6032 0.1302 0.050 Uiso 1 1 calc R . .
C21 C 1.0214(5) 0.6452(6) 0.1066(4) 0.041(4) Uani 1 1 d . . .
C22 C 1.0196(5) 0.5800(5) 0.1065(4) 0.035(2) Uani 1 1 d U . .
C23 C 0.9614(5) 0.5222(5) 0.1030(4) 0.037(2) Uani 1 1 d U . .
H23 H 0.9213 0.5222 0.1017 0.044 Uiso 1 1 calc R . .
C24 C 0.9623(5) 0.4652(5) 0.1016(3) 0.041(3) Uani 1 1 d . . .
H24 H 0.9220 0.4258 0.0985 0.049 Uiso 1 1 calc R . .
C25 C 1.0757(4) 0.5206(5) 0.1086(3) 0.034(3) Uani 1 1 d . . .
H25 H 1.1156 0.5205 0.1116 0.041 Uiso 1 1 calc R . .
C26 C 1.0789(5) 0.5803(5) 0.1086(3) 0.037(2) Uani 1 1 d U . .
H26 H 1.1194 0.6198 0.1099 0.045 Uiso 1 1 calc R . .
C27 C 0.7118(7) 0.7548(6) 0.0522(5) 0.072(4) Uani 1 1 d . . .
C28 C 0.5922(6) 0.6834(6) 0.0888(5) 0.067(3) Uani 1 1 d . . .
C29 C 0.6572(6) 0.6198(6) 0.0543(5) 0.067(3) Uani 1 1 d . . .
C30 C 0.6649(8) 0.8148(7) 0.1566(7) 0.182(10) Uani 1 1 d U . .
H30A H 0.6355 0.7981 0.1303 0.218 Uiso 1 1 calc R . .
H30B H 0.6381 0.8091 0.1836 0.218 Uiso 1 1 calc R . .
C31 C 0.7132(9) 0.8860(8) 0.1501(6) 0.105(6) Uani 1 1 d D . .
C32 C 0.7766(11) 0.9273(9) 0.1523(6) 0.165(5) Uani 1 1 d D . .
H32 H 0.8100 0.9163 0.1543 0.198 Uiso 1 1 calc R . .
C33 C 0.7288(15) 0.9850(12) 0.1481(8) 0.27(2) Uani 1 1 d D . .
H33 H 0.7199 1.0194 0.1429 0.330 Uiso 1 1 calc R . .
C34 C 0.7861(14) 0.9958(12) 0.1508(6) 0.228(15) Uani 1 1 d DU . .
H34 H 0.8256 1.0364 0.1518 0.274 Uiso 1 1 calc R . .
C35 C 1.0936(6) 0.4038(6) 0.0633(5) 0.065(4) Uani 1 1 d . . .
C36 C 0.9634(8) 0.3303(7) 0.0540(5) 0.079(5) Uani 1 1 d . . .
C37 C 1.0212(8) 0.2875(9) 0.1033(5) 0.103(6) Uani 1 1 d . . .
C38 C 0.8686(6) 0.2356(6) 0.1476(5) 0.092(5) Uani 1 1 d . . .
H38A H 0.8679 0.2259 0.1152 0.110 Uiso 1 1 calc R . .
H38B H 0.8881 0.2129 0.1636 0.110 Uiso 1 1 calc R . .
C39 C 0.8000(7) 0.2088(8) 0.1634(5) 0.087(5) Uani 1 1 d . . .
C40 C 0.7588(6) 0.1443(6) 0.1569(5) 0.052(4) Uani 1 1 d . . .
H40 H 0.7705 0.1150 0.1440 0.063 Uiso 1 1 calc R . .
C41 C 0.6986(6) 0.1795(9) 0.1879(5) 0.084(5) Uani 1 1 d . . .
H41 H 0.6619 0.1802 0.2000 0.100 Uiso 1 1 calc R . .
C42 C 0.7006(11) 0.1284(9) 0.1711(6) 0.114(7) Uani 1 1 d . . .
H42 H 0.6641 0.0856 0.1696 0.137 Uiso 1 1 calc R . .
C43 C 0.7031(6) 0.4511(6) 0.1598(4) 0.061(4) Uani 1 1 d . . .
C44 C 0.7619(5) 0.3869(5) 0.1327(4) 0.043(3) Uani 1 1 d . . .
C45 C 0.6435(5) 0.3171(5) 0.1694(4) 0.052(3) Uani 1 1 d . . .
C46 C 0.6640(7) 0.2314(6) 0.0857(4) 0.068(4) Uani 1 1 d . . .
H46A H 0.7108 0.2565 0.0938 0.082 Uiso 1 1 calc R . .
H46B H 0.6392 0.2101 0.1133 0.082 Uiso 1 1 calc R . .
C47 C 0.6542(7) 0.1810(8) 0.0529(5) 0.071(4) Uani 1 1 d . . .
C48 C 0.6955(8) 0.1668(8) 0.0300(6) 0.097(5) Uani 1 1 d . . .
H48 H 0.7416 0.1916 0.0311 0.117 Uiso 1 1 calc R . .
C49 C 0.5942(11) 0.0900(8) 0.0091(6) 0.126(7) Uani 1 1 d . . .
H49 H 0.5581 0.0537 -0.0045 0.151 Uiso 1 1 calc R . .
C50 C 0.6584(11) 0.1086(11) 0.0039(6) 0.116(7) Uani 1 1 d . . .
H50 H 0.6754 0.0872 -0.0137 0.139 Uiso 1 1 calc R . .
C51 C 0.5841(5) 0.4298(5) 0.0873(4) 0.062(4) Uani 1 1 d . . .
H51 H 0.6243 0.4691 0.0835 0.075 Uiso 1 1 calc R . .
C52 C 0.5262(5) 0.4282(5) 0.0742(4) 0.051(3) Uani 1 1 d . . .
H52 H 0.5281 0.4646 0.0595 0.061 Uiso 1 1 calc R . .
C53 C 0.4653(5) 0.3721(5) 0.0832(4) 0.039(3) Uani 1 1 d . . .
C54 C 0.4671(5) 0.3197(5) 0.1019(4) 0.041(3) Uani 1 1 d . . .
H54 H 0.4273 0.2806 0.1076 0.049 Uiso 1 1 calc R . .
C55 C 0.5261(5) 0.3229(5) 0.1126(4) 0.056(4) Uani 1 1 d . . .
H55 H 0.5254 0.2859 0.1255 0.067 Uiso 1 1 calc R . .
C56 C 0.4046(5) 0.3725(6) 0.0713(4) 0.030(3) Uani 1 1 d . . .
C57 C 0.3511(6) 0.4263(6) 0.0502(4) 0.049(4) Uani 1 1 d . . .
C58 C 0.3499(5) 0.4879(5) 0.0373(4) 0.044(3) Uani 1 1 d . . .
C59 C 0.4084(5) 0.5489(5) 0.0406(3) 0.051(3) Uani 1 1 d . . .
H59 H 0.4482 0.5508 0.0483 0.061 Uiso 1 1 calc R . .
C60 C 0.4067(6) 0.6064(5) 0.0323(4) 0.055(4) Uani 1 1 d . . .
H60 H 0.4459 0.6470 0.0353 0.066 Uiso 1 1 calc R . .
C61 C 0.2951(5) 0.5447(5) 0.0165(4) 0.048(3) Uani 1 1 d . . .
H61 H 0.2560 0.5433 0.0073 0.058 Uiso 1 1 calc R . .
C62 C 0.2922(5) 0.4860(5) 0.0252(4) 0.044(3) Uani 1 1 d . . .
H62 H 0.2524 0.4459 0.0231 0.053 Uiso 1 1 calc R . .
C63 C 0.4085(7) 0.7469(5) 0.0544(4) 0.061(4) Uani 1 1 d . . .
C64 C 0.2800(6) 0.6754(6) 0.0442(4) 0.051(4) Uani 1 1 d . . .
C65 C 0.3508(6) 0.7780(6) -0.0136(4) 0.063(4) Uani 1 1 d . . .
C66 C 0.4966(6) 0.8098(5) -0.0557(5) 0.080(5) Uani 1 1 d . . .
H66A H 0.5145 0.8191 -0.0866 0.096 Uiso 1 1 calc R . .
H66B H 0.4691 0.8301 -0.0522 0.096 Uiso 1 1 calc R . .
C67 C 0.5535(7) 0.8413(7) -0.0220(6) 0.1003(12) Uani 1 1 d U . .
C68 C 0.5950(6) 0.8252(7) -0.0116(5) 0.1003(12) Uani 1 1 d U . .
H68 H 0.5940 0.7867 -0.0217 0.120 Uiso 1 1 calc R . .
C69 C 0.6429(7) 0.8715(6) 0.0169(5) 0.1003(12) Uani 1 1 d U . .
H69 H 0.6772 0.8677 0.0304 0.120 Uiso 1 1 calc R . .
C70 C 0.6331(7) 0.9205(7) 0.0220(6) 0.1003(12) Uani 1 1 d U . .
H70 H 0.6585 0.9591 0.0388 0.120 Uiso 1 1 calc R . .
C71 C 0.2911(8) 0.3131(7) 0.0599(6) 0.1003(12) Uani 1 1 d . . .
C72 C 0.2277(5) 0.2492(5) 0.0586(4) 0.050(3) Uani 1 1 d . . .
C73 C 0.1672(5) 0.2467(5) 0.0574(4) 0.054(4) Uani 1 1 d . . .
H73 H 0.1649 0.2855 0.0566 0.065 Uiso 1 1 calc R . .
C74 C 0.1109(5) 0.1860(5) 0.0573(4) 0.062(4) Uani 1 1 d . . .
H74 H 0.0705 0.1845 0.0534 0.074 Uiso 1 1 calc R . .
C75 C 0.1693(5) 0.1301(5) 0.0647(4) 0.063(4) Uani 1 1 d . . .
H75 H 0.1701 0.0906 0.0669 0.075 Uiso 1 1 calc R . .
C76 C 0.2279(5) 0.1886(5) 0.0637(4) 0.057(4) Uani 1 1 d . . .
H76 H 0.2680 0.1889 0.0664 0.069 Uiso 1 1 calc R . .
C77 C 0.0484(6) 0.0027(8) 0.1139(6) 0.098(6) Uani 1 1 d U . .
C78 C -0.0652(7) -0.0531(7) 0.0658(4) 0.061(4) Uani 1 1 d . . .
C79 C -0.0238(7) 0.0669(6) 0.1053(5) 0.068(4) Uani 1 1 d . . .
C80 C -0.0983(6) 0.0303(6) -0.0171(4) 0.065(4) Uani 1 1 d . . .
H80A H -0.1065 0.0324 -0.0495 0.078 Uiso 1 1 calc R . .
H80B H -0.1179 -0.0162 -0.0089 0.078 Uiso 1 1 calc R . .
C81 C -0.1321(7) 0.0588(7) 0.0088(4) 0.059(3) Uani 1 1 d . . .
C82 C -0.1848(9) 0.0333(8) 0.0318(10) 0.256(16) Uani 1 1 d U . .
H82 H -0.2123 -0.0120 0.0369 0.308 Uiso 1 1 calc R . .
C83 C -0.1962(10) 0.0834(10) 0.0488(9) 0.196(13) Uani 1 1 d U . .
H83 H -0.2276 0.0782 0.0707 0.235 Uiso 1 1 calc R . .
C84 C -0.1572(9) 0.1348(9) 0.0297(6) 0.097(6) Uani 1 1 d . . .
H84 H -0.1567 0.1750 0.0319 0.117 Uiso 1 1 calc R . .
N1 N 1.2573(5) 0.9430(5) 0.0967(3) 0.050(3) Uani 1 1 d . . .
N2 N 0.7740(4) 0.6944(5) 0.1111(3) 0.053(3) Uani 1 1 d . . .
N3 N 1.0198(4) 0.4613(4) 0.1047(3) 0.034(2) Uani 1 1 d . . .
N4 N 0.5842(4) 0.3772(5) 0.1050(3) 0.046(3) Uani 1 1 d . . .
N5 N 0.3519(4) 0.6066(4) 0.0203(3) 0.047(3) Uani 1 1 d . . .
N6 N 0.1102(4) 0.1276(4) 0.0625(4) 0.058(3) Uani 1 1 d . . .
N7 N 1.0169(4) 0.7598(4) 0.1053(3) 0.039(3) Uani 1 1 d . . .
N8 N 0.9621(4) 0.6413(4) 0.1111(3) 0.031(2) Uani 1 1 d . . .
N9 N 1.0772(4) 0.7033(5) 0.1026(3) 0.030(2) Uani 1 1 d . . .
N10 N 0.4071(4) 0.4296(4) 0.0597(3) 0.030(2) Uani 1 1 d . . .
N11 N 0.2902(4) 0.3689(5) 0.0474(3) 0.045(3) Uani 1 1 d . . .
N12 N 0.3474(5) 0.3131(5) 0.0727(4) 0.055(3) Uani 1 1 d . . .
O1 O 1.3145(5) 1.1075(6) 0.0343(4) 0.122(5) Uani 1 1 d U . .
O2 O 1.4829(4) 1.1652(4) 0.1267(4) 0.120(4) Uani 1 1 d . . .
O3 O 1.4301(5) 1.0067(6) 0.0335(4) 0.108(4) Uani 1 1 d . . .
O4 O 1.5448(6) 1.0315(8) 0.1300(6) 0.188(5) Uani 1 1 d . . .
O5 O 0.7303(5) 0.7960(4) 0.0239(4) 0.100(4) Uani 1 1 d . . .
O6 O 0.5436(4) 0.6809(4) 0.0830(4) 0.100(3) Uani 1 1 d U . .
O7 O 0.6426(5) 0.5771(4) 0.0277(3) 0.085(3) Uani 1 1 d . . .
O8 O 0.6799(6) 0.9228(6) 0.1528(4) 0.122(5) Uani 1 1 d . . .
O9 O 1.1395(4) 0.4271(5) 0.0386(3) 0.092(4) Uani 1 1 d . . .
O10 O 0.9286(5) 0.3061(5) 0.0204(3) 0.087(3) Uani 1 1 d . . .
O11 O 1.0217(6) 0.2353(6) 0.1047(4) 0.123(5) Uani 1 1 d . . .
O12 O 0.7676(7) 0.2363(8) 0.1835(4) 0.181(6) Uani 1 1 d . . .
O13 O 0.7192(5) 0.4958(4) 0.1873(3) 0.091(3) Uani 1 1 d . . .
O14 O 0.8130(3) 0.3910(4) 0.1401(3) 0.071(3) Uani 1 1 d . . .
O15 O 0.6261(4) 0.2778(4) 0.1999(3) 0.073(3) Uani 1 1 d . . .
O16 O 0.5925(5) 0.1367(5) 0.0395(4) 0.108(3) Uani 1 1 d . . .
O17 O 0.4462(5) 0.7773(5) 0.0838(4) 0.121(4) Uani 1 1 d U . .
O18 O 0.2342(5) 0.6572(5) 0.0685(3) 0.097(4) Uani 1 1 d . . .
O19 O 0.3510(5) 0.8251(5) -0.0254(4) 0.111(4) Uani 1 1 d . . .
O20 O 0.5736(6) 0.9024(6) -0.0044(5) 0.165(5) Uani 1 1 d . . .
O21 O 0.0717(5) -0.0132(5) 0.1447(3) 0.087(3) Uani 1 1 d . . .
O22 O -0.1143(4) -0.1016(4) 0.0649(3) 0.079(3) Uani 1 1 d . . .
O23 O -0.0519(5) 0.0826(5) 0.1293(4) 0.095(4) Uani 1 1 d . . .
O24 O -0.1133(5) 0.1234(5) 0.0038(4) 0.121(4) Uani 1 1 d . . .
S1 S 1.36783(13) 0.97431(14) 0.16943(12) 0.0504(9) Uani 1 1 d . . .
S2 S 0.70777(15) 0.76762(15) 0.16351(14) 0.0738(13) Uani 1 1 d . . .
S3 S 0.92155(14) 0.32547(14) 0.15620(12) 0.0511(9) Uani 1 1 d . . .
S4 S 0.63812(14) 0.28781(13) 0.06450(10) 0.0447(8) Uani 1 1 d . . .
S5 S 0.44590(14) 0.72215(14) -0.04893(11) 0.0535(9) Uani 1 1 d . . .
S6 S -0.00898(13) 0.07072(13) -0.00805(11) 0.0484(9) Uani 1 1 d . . .
Re1 Re 1.35184(2) 1.03733(2) 0.10601(2) 0.0646(2) Uani 1 1 d . . .
Re2 Re 0.67673(2) 0.68706(2) 0.09847(2) 0.06090(19) Uani 1 1 d . . .
Re3 Re 1.01839(2) 0.36517(2) 0.10259(2) 0.05077(16) Uani 1 1 d . . .
Re4 Re 0.67862(2) 0.37953(2) 0.121811(17) 0.04233(14) Uani 1 1 d . . .
Re5 Re 0.35175(3) 0.70005(2) 0.004459(17) 0.05083(15) Uani 1 1 d . . .
Re6 Re 0.01733(2) 0.03134(2) 0.064534(19) 0.04705(13) Uani 1 1 d . . .
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
O1 C1 Re1 178.5(16) . . ?
O2 C2 Re1 176.1(12) . . ?
O3 C3 Re1 177.8(15) . . ?
C5 C4 S1 113.2(13) . . ?
C5 C4 H4A 108.9 . . ?
S1 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
S1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 O4 111(2) . . ?
C6 C5 C4 132(3) . . ?
O4 C5 C4 116(2) . . ?
C5 C6 C8 111.4(19) . . ?
C5 C6 H6 124.3 . . ?
C8 C6 H6 124.3 . . ?
C8 C7 O4 104.6(19) . . ?
C8 C7 H7 127.7 . . ?
O4 C7 H7 127.7 . . ?
C7 C8 C6 107.8(19) . . ?
C7 C8 H8 126.1 . . ?
C6 C8 H8 126.1 . . ?
N1 C9 C10 125.8(12) . . ?
N1 C9 H9 117.1 . . ?
C10 C9 H9 117.1 . . ?
C11 C10 C9 117.5(11) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C10 C11 C12 119.0(9) . . ?
C10 C11 C14 118.1(10) . . ?
C12 C11 C14 122.9(10) . . ?
C13 C12 C11 119.1(10) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N1 C13 C12 124.0(11) . . ?
N1 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N7 C14 N9 123.9(10) . . ?
N7 C14 C11 120.6(11) . . ?
N9 C14 C11 115.5(11) . . ?
N7 C15 N8 123.4(9) . . ?
N7 C15 C16 117.2(10) . . ?
N8 C15 C16 119.1(9) . . ?
C20 C16 C17 116.1(9) . . ?
C20 C16 C15 123.0(10) . . ?
C17 C16 C15 120.8(9) . . ?
C18 C17 C16 118.7(10) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N2 C18 C17 125.6(11) . . ?
N2 C18 H18 117.2 . . ?
C17 C18 H18 117.2 . . ?
N2 C19 C20 123.2(10) . . ?
N2 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C16 C20 C19 121.8(10) . . ?
C16 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
N9 C21 N8 121.7(11) . . ?
N9 C21 C22 123.3(10) . . ?
N8 C21 C22 115.1(10) . . ?
C23 C22 C26 120.8(10) . . ?
C23 C22 C21 121.0(10) . . ?
C26 C22 C21 118.3(10) . . ?
C24 C23 C22 118.9(10) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 N3 123.8(9) . . ?
C23 C24 H24 118.1 . . ?
N3 C24 H24 118.1 . . ?
N3 C25 C26 125.4(9) . . ?
N3 C25 H25 117.3 . . ?
C26 C25 H25 117.3 . . ?
C25 C26 C22 117.0(10) . . ?
C25 C26 H26 121.5 . . ?
C22 C26 H26 121.5 . . ?
O5 C27 Re2 176.7(12) . . ?
O6 C28 Re2 179.4(15) . . ?
O7 C29 Re2 177.3(13) . . ?
C31 C30 S2 110.6(10) . . ?
C31 C30 H30A 109.5 . . ?
S2 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
S2 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 O8 108.2(14) . . ?
C32 C31 C30 140.2(16) . . ?
O8 C31 C30 109.4(14) . . ?
C31 C32 C34 107(2) . . ?
C31 C32 H32 126.4 . . ?
C34 C32 H32 126.4 . . ?
C34 C33 O8 118(4) . . ?
C34 C33 H33 121.2 . . ?
O8 C33 H33 121.2 . . ?
C33 C34 C32 103(2) . . ?
C33 C34 H34 128.7 . . ?
C32 C34 H34 128.7 . . ?
O9 C35 Re3 179.1(14) . . ?
O10 C36 Re3 177.0(13) . . ?
O11 C37 Re3 178.1(15) . . ?
C39 C38 S3 114.0(9) . . ?
C39 C38 H38A 108.7 . . ?
S3 C38 H38A 108.7 . . ?
C39 C38 H38B 108.8 . . ?
S3 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 O12 109.9(12) . . ?
C40 C39 C38 116.7(14) . . ?
O12 C39 C38 133.3(15) . . ?
C42 C40 C39 109.9(14) . . ?
C42 C40 H40 125.0 . . ?
C39 C40 H40 125.0 . . ?
C42 C41 O12 105.2(15) . . ?
C42 C41 H41 127.4 . . ?
O12 C41 H41 127.4 . . ?
C40 C42 C41 111.8(18) . . ?
C40 C42 H42 124.1 . . ?
C41 C42 H42 124.1 . . ?
O13 C43 Re4 175.7(11) . . ?
O14 C44 Re4 178.9(11) . . ?
O15 C45 Re4 174.7(10) . . ?
C47 C46 S4 112.9(9) . . ?
C47 C46 H46A 109.0 . . ?
S4 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
S4 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 O16 106.7(14) . . ?
C48 C47 C46 133.8(16) . . ?
O16 C47 C46 119.5(14) . . ?
C47 C48 C50 109.8(16) . . ?
C47 C48 H48 125.1 . . ?
C50 C48 H48 125.1 . . ?
C50 C49 O16 106.1(16) . . ?
C50 C49 H49 127.0 . . ?
O16 C49 H49 127.0 . . ?
C49 C50 C48 107.2(17) . . ?
C49 C50 H50 126.4 . . ?
C48 C50 H50 126.4 . . ?
N4 C51 C52 122.2(10) . . ?
N4 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C51 C52 C53 119.7(10) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 116.5(10) . . ?
C54 C53 C56 124.5(9) . . ?
C52 C53 C56 119.0(10) . . ?
C53 C54 C55 121.4(10) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
N4 C55 C54 121.9(10) . . ?
N4 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
N10 C56 N12 123.2(10) . . ?
N10 C56 C53 120.2(10) . . ?
N12 C56 C53 116.6(10) . . ?
N10 C57 N11 125.8(11) . . ?
N10 C57 C58 119.8(11) . . ?
N11 C57 C58 114.2(11) . . ?
C62 C58 C59 119.5(10) . . ?
C62 C58 C57 121.6(10) . . ?
C59 C58 C57 118.8(10) . . ?
C60 C59 C58 119.3(10) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
N5 C60 C59 122.9(10) . . ?
N5 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C62 C61 N5 124.8(10) . . ?
C62 C61 H61 117.6 . . ?
N5 C61 H61 117.6 . . ?
C61 C62 C58 117.6(10) . . ?
C61 C62 H62 121.2 . . ?
C58 C62 H62 121.2 . . ?
O17 C63 Re5 176.7(12) . . ?
O18 C64 Re5 177.1(12) . . ?
O19 C65 Re5 178.4(13) . . ?
C67 C66 S5 113.5(9) . . ?
C67 C66 H66A 108.9 . . ?
S5 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
S5 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C68 C67 O20 108.1(14) . . ?
C68 C67 C66 129.9(14) . . ?
O20 C67 C66 121.0(13) . . ?
C67 C68 C69 111.3(14) . . ?
C67 C68 H68 124.4 . . ?
C69 C68 H68 124.4 . . ?
C70 C69 C68 109.4(14) . . ?
C70 C69 H69 125.3 . . ?
C68 C69 H69 125.3 . . ?
C69 C70 O20 104.6(13) . . ?
C69 C70 H70 127.7 . . ?
O20 C70 H70 127.7 . . ?
N11 C71 N12 123.1(13) . . ?
N11 C71 C72 118.0(13) . . ?
N12 C71 C72 118.9(13) . . ?
C73 C72 C76 118.1(10) . . ?
C73 C72 C71 121.8(12) . . ?
C76 C72 C71 119.8(11) . . ?
C74 C73 C72 118.4(11) . . ?
C74 C73 H73 120.8 . . ?
C72 C73 H73 120.8 . . ?
N6 C74 C73 124.0(11) . . ?
N6 C74 H74 118.0 . . ?
C73 C74 H74 118.0 . . ?
N6 C75 C76 122.1(11) . . ?
N6 C75 H75 118.9 . . ?
C76 C75 H75 118.9 . . ?
C75 C76 C72 119.7(10) . . ?
C75 C76 H76 120.1 . . ?
C72 C76 H76 120.1 . . ?
O21 C77 Re6 176.4(14) . . ?
O22 C78 Re6 177.1(12) . . ?
O23 C79 Re6 174.5(14) . . ?
C81 C80 S6 115.1(9) . . ?
C81 C80 H80A 108.5 . . ?
S6 C80 H80A 108.5 . . ?
C81 C80 H80B 108.5 . . ?
S6 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C82 C81 O24 106.2(13) . . ?
C82 C81 C80 132.9(14) . . ?
O24 C81 C80 120.0(13) . . ?
C81 C82 C83 110.0(15) . . ?
C81 C82 H82 125.0 . . ?
C83 C82 H82 125.0 . . ?
C84 C83 C82 107.1(19) . . ?
C84 C83 H83 126.5 . . ?
C82 C83 H83 126.5 . . ?
C83 C84 O24 108.6(17) . . ?
C83 C84 H84 125.7 . . ?
O24 C84 H84 125.7 . . ?
C9 N1 C13 114.3(10) . . ?
C9 N1 Re1 122.4(8) . . ?
C13 N1 Re1 123.0(8) . . ?
C18 N2 C19 114.4(9) . . ?
C18 N2 Re2 123.1(8) . . ?
C19 N2 Re2 122.0(7) . . ?
C25 N3 C24 114.1(8) . . ?
C25 N3 Re3 123.6(6) . . ?
C24 N3 Re3 122.3(6) . . ?
C55 N4 C51 118.1(9) . . ?
C55 N4 Re4 120.6(8) . . ?
C51 N4 Re4 121.3(7) . . ?
C60 N5 C61 115.9(9) . . ?
C60 N5 Re5 122.0(7) . . ?
C61 N5 Re5 122.1(8) . . ?
C75 N6 C74 117.4(9) . . ?
C75 N6 Re6 120.3(7) . . ?
C74 N6 Re6 122.3(7) . . ?
C14 N7 C15 115.4(9) . . ?
C21 N8 C15 117.0(9) . . ?
C21 N9 C14 118.4(10) . . ?
C57 N10 C56 116.7(9) . . ?
C71 N11 C57 114.2(11) . . ?
C56 N12 C71 116.6(11) . . ?
C5 O4 C7 105(2) . . ?
C33 O8 C31 103(2) . . ?
C39 O12 C41 103.2(14) . . ?
C47 O16 C49 110.0(13) . . ?
C67 O20 C70 106.5(12) . . ?
C81 O24 C84 107.1(12) . . ?
C4 S1 Re1 109.5(4) . . ?
C4 S1 Re2 105.8(5) . 6_765 ?
Re1 S1 Re2 99.33(10) . 6_765 ?
C30 S2 Re2 109.0(7) . . ?
C30 S2 Re1 106.1(6) . 6_765 ?
Re2 S2 Re1 98.66(10) . 6_765 ?
C38 S3 Re3 109.6(5) . 6_765 ?
C38 S3 Re3 107.5(4) . . ?
Re3 S3 Re3 99.30(10) 6_765 . ?
C46 S4 Re5 114.1(5) . 3 ?
C46 S4 Re4 105.7(4) . . ?
Re5 S4 Re4 100.05(10) 3 . ?
C66 S5 Re5 108.2(4) . . ?
C66 S5 Re4 106.6(4) . 3 ?
Re5 S5 Re4 98.39(10) . 3 ?
C80 S6 Re6 111.0(4) . . ?
C80 S6 Re6 105.1(4) . 3 ?
Re6 S6 Re6 98.99(9) . 3 ?
C1 Re1 C2 92.9(6) . . ?
C1 Re1 C3 90.9(6) . . ?
C2 Re1 C3 86.1(6) . . ?
C1 Re1 N1 91.7(5) . . ?
C2 Re1 N1 175.4(5) . . ?
C3 Re1 N1 94.8(5) . . ?
C1 Re1 S1 172.3(4) . . ?
C2 Re1 S1 92.6(4) . . ?
C3 Re1 S1 94.9(4) . . ?
N1 Re1 S1 82.8(2) . . ?
C1 Re1 S2 93.9(5) . 6_765 ?
C2 Re1 S2 93.3(4) . 6_765 ?
C3 Re1 S2 175.2(4) . 6_765 ?
N1 Re1 S2 85.4(3) . 6_765 ?
S1 Re1 S2 80.34(11) . 6_765 ?
C29 Re2 C27 91.4(6) . . ?
C29 Re2 C28 92.6(5) . . ?
C27 Re2 C28 86.6(5) . . ?
C29 Re2 N2 89.5(4) . . ?
C27 Re2 N2 93.2(5) . . ?
C28 Re2 N2 177.9(5) . . ?
C29 Re2 S2 172.3(4) . . ?
C27 Re2 S2 94.4(4) . . ?
C28 Re2 S2 92.8(4) . . ?
N2 Re2 S2 85.1(3) . . ?
C29 Re2 S1 93.7(4) . 6_765 ?
C27 Re2 S1 174.9(4) . 6_765 ?
C28 Re2 S1 92.7(4) . 6_765 ?
N2 Re2 S1 87.4(3) . 6_765 ?
S2 Re2 S1 80.63(11) . 6_765 ?
C36 Re3 C37 86.1(6) . . ?
C36 Re3 C35 90.8(6) . . ?
C37 Re3 C35 89.7(6) . . ?
C36 Re3 N3 97.2(5) . . ?
C37 Re3 N3 176.7(6) . . ?
C35 Re3 N3 89.6(4) . . ?
C36 Re3 S3 171.1(5) . 6_765 ?
C37 Re3 S3 93.2(5) . 6_765 ?
C35 Re3 S3 98.0(4) . 6_765 ?
N3 Re3 S3 83.6(2) . 6_765 ?
C36 Re3 S3 91.3(4) . . ?
C37 Re3 S3 95.6(5) . . ?
C35 Re3 S3 174.4(4) . . ?
N3 Re3 S3 84.9(2) . . ?
S3 Re3 S3 79.93(10) 6_765 . ?
C43 Re4 C45 94.0(5) . . ?
C43 Re4 C44 88.6(5) . . ?
C45 Re4 C44 88.6(5) . . ?
C43 Re4 N4 90.6(4) . . ?
C45 Re4 N4 95.9(4) . . ?
C44 Re4 N4 175.6(4) . . ?
C43 Re4 S4 173.0(4) . . ?
C45 Re4 S4 90.2(3) . . ?
C44 Re4 S4 97.1(3) . . ?
N4 Re4 S4 83.4(2) . . ?
C43 Re4 S5 96.3(4) . 3 ?
C45 Re4 S5 169.6(3) . 3 ?
C44 Re4 S5 90.4(3) . 3 ?
N4 Re4 S5 85.3(3) . 3 ?
S4 Re4 S5 79.68(9) . 3 ?
C64 Re5 C65 91.8(5) . . ?
C64 Re5 C63 87.5(5) . . ?
C65 Re5 C63 90.2(5) . . ?
C64 Re5 N5 90.5(4) . . ?
C65 Re5 N5 175.8(4) . . ?
C63 Re5 N5 93.4(4) . . ?
C64 Re5 S4 98.2(4) . 3 ?
C65 Re5 S4 92.2(4) . 3 ?
C63 Re5 S4 173.8(4) . 3 ?
N5 Re5 S4 84.0(2) . 3 ?
C64 Re5 S5 174.7(3) . . ?
C65 Re5 S5 93.3(4) . . ?
C63 Re5 S5 94.3(4) . . ?
N5 Re5 S5 84.4(3) . . ?
S4 Re5 S5 79.84(9) 3 . ?
C77 Re6 C78 89.3(5) . . ?
C77 Re6 C79 92.2(5) . . ?
C78 Re6 C79 88.3(5) . . ?
C77 Re6 N6 91.5(5) . . ?
C78 Re6 N6 179.2(4) . . ?
C79 Re6 N6 91.5(5) . . ?
C77 Re6 S6 171.0(4) . . ?
C78 Re6 S6 95.0(3) . . ?
C79 Re6 S6 95.8(4) . . ?
N6 Re6 S6 84.3(3) . . ?
C77 Re6 S6 91.3(4) . 3 ?
C78 Re6 S6 93.3(4) . 3 ?
C79 Re6 S6 176.1(4) . 3 ?
N6 Re6 S6 86.8(3) . 3 ?
S6 Re6 S6 80.58(9) . 3 ?
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
C1 O1 1.210(16) . ?
C1 Re1 1.823(17) . ?
C2 O2 1.205(14) . ?
C2 Re1 1.863(15) . ?
C3 O3 1.124(16) . ?
C3 Re1 1.971(17) . ?
C4 C5 1.46(2) . ?
C4 S1 1.842(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.17(3) . ?
C5 O4 1.33(3) . ?
C6 C8 1.346(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.29(2) . ?
C7 O4 1.42(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N1 1.348(12) . ?
C9 C10 1.382(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(12) . ?
C11 C14 1.472(13) . ?
C12 C13 1.371(12) . ?
C12 H12 0.9300 . ?
C13 N1 1.354(12) . ?
C13 H13 0.9300 . ?
C14 N7 1.317(13) . ?
C14 N9 1.347(13) . ?
C15 N7 1.357(12) . ?
C15 N8 1.359(12) . ?
C15 C16 1.486(12) . ?
C16 C20 1.346(12) . ?
C16 C17 1.389(13) . ?
C17 C18 1.379(13) . ?
C17 H17 0.9300 . ?
C18 N2 1.311(11) . ?
C18 H18 0.9300 . ?
C19 N2 1.353(12) . ?
C19 C20 1.366(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N9 1.328(12) . ?
C21 N8 1.340(13) . ?
C21 C22 1.493(15) . ?
C22 C23 1.351(13) . ?
C22 C26 1.375(12) . ?
C23 C24 1.336(12) . ?
C23 H23 0.9300 . ?
C24 N3 1.385(11) . ?
C24 H24 0.9300 . ?
C25 N3 1.346(10) . ?
C25 C26 1.351(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O5 1.171(14) . ?
C27 Re2 1.918(15) . ?
C28 O6 1.112(12) . ?
C28 Re2 1.943(12) . ?
C29 O7 1.168(14) . ?
C29 Re2 1.897(15) . ?
C30 C31 1.474(19) . ?
C30 S2 1.822(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.30(2) . ?
C31 O8 1.412(15) . ?
C32 C34 1.49(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.23(4) . ?
C33 O8 1.33(2) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O9 1.170(13) . ?
C35 Re3 1.899(14) . ?
C36 O10 1.215(15) . ?
C36 Re3 1.806(17) . ?
C37 O11 1.219(16) . ?
C37 Re3 1.838(18) . ?
C38 C39 1.466(16) . ?
C38 S3 1.835(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.328(16) . ?
C39 O12 1.339(15) . ?
C40 C42 1.277(19) . ?
C40 H40 0.9300 . ?
C41 C42 1.307(18) . ?
C41 O12 1.486(16) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O13 1.213(12) . ?
C43 Re4 1.836(13) . ?
C44 O14 1.161(11) . ?
C44 Re4 1.882(11) . ?
C45 O15 1.192(11) . ?
C45 Re4 1.875(12) . ?
C46 C47 1.440(17) . ?
C46 S4 1.803(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.337(18) . ?
C47 O16 1.339(14) . ?
C48 C50 1.41(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.34(2) . ?
C49 O16 1.417(15) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 N4 1.329(12) . ?
C51 C52 1.378(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.388(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.353(13) . ?
C53 C56 1.457(13) . ?
C54 C55 1.371(12) . ?
C54 H54 0.9300 . ?
C55 N4 1.326(12) . ?
C55 H55 0.9300 . ?
C56 N10 1.343(12) . ?
C56 N12 1.354(12) . ?
C57 N10 1.293(13) . ?
C57 N11 1.377(13) . ?
C57 C58 1.492(15) . ?
C58 C62 1.364(13) . ?
C58 C59 1.393(13) . ?
C59 C60 1.377(13) . ?
C59 H59 0.9300 . ?
C60 N5 1.323(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.354(13) . ?
C61 N5 1.388(11) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 O17 1.177(13) . ?
C63 Re5 1.899(13) . ?
C64 O18 1.167(12) . ?
C64 Re5 1.871(13) . ?
C65 O19 1.143(12) . ?
C65 Re5 1.898(13) . ?
C66 C67 1.509(16) . ?
C66 S5 1.781(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.234(16) . ?
C67 O20 1.356(15) . ?
C68 C69 1.375(15) . ?
C68 H68 0.9300 . ?
C69 C70 1.275(16) . ?
C69 H69 0.9300 . ?
C70 O20 1.449(16) . ?
C70 H70 0.9300 . ?
C71 N11 1.356(16) . ?
C71 N12 1.358(16) . ?
C71 C72 1.479(16) . ?
C72 C73 1.375(13) . ?
C72 C76 1.418(14) . ?
C73 C74 1.361(12) . ?
C73 H73 0.9300 . ?
C74 N6 1.358(12) . ?
C74 H74 0.9300 . ?
C75 N6 1.346(12) . ?
C75 C76 1.360(13) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 O21 1.200(18) . ?
C77 Re6 1.88(2) . ?
C78 O22 1.133(13) . ?
C78 Re6 1.939(15) . ?
C79 O23 1.137(14) . ?
C79 Re6 1.948(16) . ?
C80 C81 1.464(15) . ?
C80 S6 1.818(11) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.255(17) . ?
C81 O24 1.345(13) . ?
C82 C83 1.41(2) . ?
C82 H82 0.9300 . ?
C83 C84 1.22(2) . ?
C83 H83 0.9300 . ?
C84 O24 1.394(15) . ?
C84 H84 0.9300 . ?
N1 Re1 2.211(9) . ?
N2 Re2 2.210(8) . ?
N3 Re3 2.217(8) . ?
N4 Re4 2.221(8) . ?
N5 Re5 2.220(8) . ?
N6 Re6 2.198(9) . ?
S1 Re1 2.500(3) . ?
S1 Re2 2.507(3) 6_765 ?
S2 Re2 2.505(4) . ?
S2 Re1 2.527(4) 6_765 ?
S3 Re3 2.497(3) 6_765 ?
S3 Re3 2.507(3) . ?
S4 Re5 2.488(3) 3 ?
S4 Re4 2.493(3) . ?
S5 Re5 2.520(3) . ?
S5 Re4 2.523(3) 3 ?
S6 Re6 2.501(3) . ?
S6 Re6 2.509(3) 3 ?
Re1 S2 2.527(4) 6_765 ?
Re2 S1 2.507(3) 6_765 ?
Re3 S3 2.497(3) 6_765 ?
Re4 S5 2.523(3) 3 ?
Re5 S4 2.488(3) 3 ?
Re6 S6 2.509(3) 3 ?
