#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:33:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179188 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/32/4313251.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_4313251
loop_
_publ_author_name
'S. H. Pawlicki'
'B. C. Noll'
'J. A. Kanney'
'M. Rakowski DuBois'
_publ_contact_author_address
;
Department of Chemistry
University of Colorado
Boulder, Co 80309-0215
USA
;
_publ_contact_author_email       Mary.Rakowski-dubois@Colorado.edu
_publ_contact_author_fax         303-492-0951
_publ_contact_author_name        'Dr. Mary Rakowski Dubois'
_publ_contact_author_phone       303-492-5039
_publ_section_title
;
 Syntheses of a Cp'ReS Derivative and More Complex Products
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1556
_journal_page_last               1563
_journal_paper_doi               10.1021/ic0206241
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C66 H116 Cl8 O3 Re4 S10'
_chemical_formula_weight         2306.59
_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                 116.079(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9069(7)
_cell_length_b                   38.048(2)
_cell_length_c                   16.0079(7)
_cell_measurement_reflns_used    7240
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      30.571
_cell_measurement_theta_min      2.212
_cell_volume                     8154.9(7)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            86657
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    6.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51. 31-38.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.041
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         16681
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+1.9111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                11067
_reflns_number_total             16681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206241_1.cif
_cod_data_source_block           bc451sq
_cod_database_code               4313251
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 0.00946(3) 0.203447(10) 0.45145(3) 0.02850(11) Uani 1 1 d . . .
Re2 Re 0.17469(3) 0.225507(10) 0.45854(3) 0.02772(11) Uani 1 1 d . . .
S1 S 0.1652(2) 0.19800(7) 0.59083(17) 0.0349(6) Uani 1 1 d . . .
S2 S 0.1186(2) 0.16643(6) 0.41835(19) 0.0351(6) Uani 1 1 d . . .
S3 S 0.01979(19) 0.23070(6) 0.32069(17) 0.0294(5) Uani 1 1 d . . .
S4 S 0.07314(19) 0.26128(6) 0.50720(18) 0.0298(5) Uani 1 1 d . . .
S5 S -0.0354(2) 0.36792(7) 0.4045(3) 0.0536(8) Uani 1 1 d . . .
C1 C -0.1541(8) 0.2133(3) 0.4082(9) 0.046(3) Uani 1 1 d . B .
C2 C -0.1419(8) 0.1801(3) 0.3698(7) 0.039(3) Uani 1 1 d . . .
C3 C -0.0891(8) 0.1557(3) 0.4447(8) 0.038(3) Uani 1 1 d . . .
C4 C -0.0647(8) 0.1730(2) 0.5317(8) 0.037(3) Uani 1 1 d . . .
C5 C -0.1034(8) 0.2077(3) 0.5122(8) 0.037(2) Uani 1 1 d . B .
C6 C -0.2170(8) 0.2428(3) 0.3605(8) 0.041(3) Uani 1 1 d U . .
H6A H -0.2171 0.2463 0.2992 0.049 Uiso 1 1 calc R A 1
H6B H -0.1923 0.2645 0.3977 0.049 Uiso 1 1 calc R A 1
C7 C -0.3208(18) 0.2341(7) 0.3484(19) 0.100(9) Uani 0.70(2) 1 d PU B 1
H7A H -0.3215 0.2104 0.3720 0.120 Uiso 0.70(2) 1 calc PR B 1
H7B H -0.3677 0.2353 0.2823 0.120 Uiso 0.70(2) 1 calc PR B 1
H7C H -0.3408 0.2511 0.3832 0.120 Uiso 0.70(2) 1 calc PR B 1
C7A C -0.166(2) 0.2251(9) 0.609(2) 0.033(10) Uiso 0.30(2) 1 d P B 2
H7D H -0.2025 0.2047 0.5732 0.040 Uiso 0.30(2) 1 calc PR B 2
H7E H -0.2125 0.2447 0.5988 0.040 Uiso 0.30(2) 1 calc PR B 2
H7F H -0.1342 0.2191 0.6756 0.040 Uiso 0.30(2) 1 calc PR B 2
C8 C -0.1911(8) 0.1712(3) 0.2684(7) 0.040(3) Uani 1 1 d U . .
H8A H -0.2563 0.1604 0.2525 0.048 Uiso 1 1 calc R . .
H8B H -0.1490 0.1547 0.2545 0.048 Uiso 1 1 calc R . .
H8C H -0.2002 0.1927 0.2318 0.048 Uiso 1 1 calc R . .
C9 C -0.0642(10) 0.1179(3) 0.4350(9) 0.053(3) Uani 1 1 d U . .
H9A H -0.1095 0.1023 0.4472 0.064 Uiso 1 1 calc R . .
H9B H 0.0049 0.1130 0.4798 0.064 Uiso 1 1 calc R . .
H9C H -0.0719 0.1139 0.3717 0.064 Uiso 1 1 calc R . .
C10 C -0.0129(9) 0.1561(3) 0.6258(8) 0.046(3) Uani 1 1 d U . .
H10A H 0.0375 0.1723 0.6688 0.056 Uiso 1 1 calc R . .
H10B H 0.0195 0.1344 0.6208 0.056 Uiso 1 1 calc R . .
H10C H -0.0619 0.1508 0.6493 0.056 Uiso 1 1 calc R . .
C11 C -0.0966(9) 0.2344(3) 0.5831(9) 0.048(3) Uani 1 1 d U . .
C12 C 0.3331(9) 0.2130(3) 0.4918(11) 0.053(4) Uani 1 1 d . . .
C13 C 0.2822(8) 0.2274(3) 0.3957(7) 0.035(2) Uani 1 1 d . . .
C14 C 0.2598(8) 0.2627(3) 0.4075(7) 0.038(3) Uani 1 1 d . . .
C15 C 0.2929(7) 0.2700(3) 0.5026(9) 0.047(3) Uani 1 1 d . . .
C16 C 0.3406(9) 0.2397(3) 0.5539(8) 0.048(3) Uani 1 1 d . . .
C17 C 0.3767(11) 0.1772(4) 0.5142(12) 0.073(4) Uani 1 1 d U . .
H17A H 0.3885 0.1715 0.5786 0.088 Uiso 1 1 calc R . .
H17B H 0.3266 0.1603 0.4723 0.088 Uiso 1 1 calc R . .
C18 C 0.467(2) 0.1718(9) 0.507(2) 0.212(15) Uani 1 1 d U . .
H18A H 0.4533 0.1595 0.4488 0.254 Uiso 1 1 calc R . .
H18B H 0.5128 0.1576 0.5597 0.254 Uiso 1 1 calc R . .
H18C H 0.4984 0.1945 0.5076 0.254 Uiso 1 1 calc R . .
C19 C 0.2762(10) 0.2127(4) 0.3084(10) 0.064(4) Uani 1 1 d U . .
H19A H 0.2069 0.2138 0.2604 0.077 Uiso 1 1 calc R . .
H19B H 0.2986 0.1882 0.3184 0.077 Uiso 1 1 calc R . .
H19C H 0.3189 0.2263 0.2883 0.077 Uiso 1 1 calc R . .
C20 C 0.2133(9) 0.2887(4) 0.3293(9) 0.058(3) Uani 1 1 d U . .
H20A H 0.1960 0.3102 0.3528 0.070 Uiso 1 1 calc R . .
H20B H 0.1527 0.2785 0.2801 0.070 Uiso 1 1 calc R . .
H20C H 0.2608 0.2943 0.3042 0.070 Uiso 1 1 calc R . .
C21 C 0.2898(11) 0.3050(4) 0.5469(11) 0.069(4) Uani 1 1 d U . .
H21A H 0.3534 0.3173 0.5650 0.083 Uiso 1 1 calc R . .
H21B H 0.2787 0.3009 0.6021 0.083 Uiso 1 1 calc R . .
H21C H 0.2353 0.3193 0.5021 0.083 Uiso 1 1 calc R . .
C22 C 0.3875(11) 0.2368(4) 0.6589(11) 0.077(4) Uani 1 1 d U . .
H22A H 0.3855 0.2123 0.6767 0.092 Uiso 1 1 calc R . .
H22B H 0.3502 0.2515 0.6831 0.092 Uiso 1 1 calc R . .
H22C H 0.4570 0.2448 0.6848 0.092 Uiso 1 1 calc R . .
C23 C 0.0609(10) 0.1619(3) 0.2909(8) 0.048(3) Uani 1 1 d . . .
H23A H 0.1113 0.1528 0.2719 0.058 Uiso 1 1 calc R . .
H23B H 0.0061 0.1445 0.2719 0.058 Uiso 1 1 calc R . .
C24 C 0.0206(9) 0.1953(3) 0.2418(8) 0.039(3) Uani 1 1 d . . .
H24A H -0.0484 0.1914 0.1935 0.047 Uiso 1 1 calc R . .
H24B H 0.0614 0.2029 0.2102 0.047 Uiso 1 1 calc R . .
C25 C 0.0111(7) 0.2977(3) 0.4239(8) 0.036(2) Uani 1 1 d . . .
H25A H 0.0465 0.3020 0.3851 0.043 Uiso 1 1 calc R . .
H25B H -0.0588 0.2912 0.3824 0.043 Uiso 1 1 calc R . .
C26 C 0.0134(8) 0.3295(3) 0.4772(9) 0.041(3) Uani 1 1 d . . .
H26A H 0.0832 0.3342 0.5229 0.049 Uiso 1 1 calc R . .
H26B H -0.0261 0.3252 0.5122 0.049 Uiso 1 1 calc R . .
Re3 Re 0.00459(3) 0.510870(10) 0.26299(3) 0.02965(11) Uani 1 1 d . . .
Re4 Re 0.19221(3) 0.521533(10) 0.35597(3) 0.03225(11) Uani 1 1 d . . .
S6 S 0.0637(2) 0.37630(7) 0.3513(2) 0.0445(7) Uani 1 1 d . . .
S7 S 0.1233(2) 0.46311(6) 0.32744(18) 0.0327(6) Uani 1 1 d . . .
S8 S 0.08075(19) 0.52123(6) 0.42839(17) 0.0295(5) Uani 1 1 d . . .
S9 S 0.0761(2) 0.56801(6) 0.28106(18) 0.0316(6) Uani 1 1 d . . .
S10 S 0.1154(2) 0.51111(7) 0.19002(19) 0.0384(6) Uani 1 1 d . . .
C27 C 0.1564(8) 0.4043(3) 0.4376(8) 0.041(3) Uani 1 1 d . . .
H27A H 0.1708 0.3951 0.5001 0.050 Uiso 1 1 calc R . .
H27B H 0.2190 0.4028 0.4304 0.050 Uiso 1 1 calc R . .
C28 C 0.1269(9) 0.4422(3) 0.4326(8) 0.040(3) Uani 1 1 d . . .
H28A H 0.1754 0.4547 0.4884 0.048 Uiso 1 1 calc R . .
H28B H 0.0603 0.4440 0.4318 0.048 Uiso 1 1 calc R . .
C29 C 0.0580(9) 0.5667(2) 0.4483(7) 0.036(2) Uani 1 1 d . . .
H29A H -0.0047 0.5680 0.4553 0.044 Uiso 1 1 calc R . .
H29B H 0.1131 0.5749 0.5071 0.044 Uiso 1 1 calc R . .
C30 C 0.0497(8) 0.5911(2) 0.3691(7) 0.035(2) Uani 1 1 d . . .
H30A H 0.0974 0.6108 0.3951 0.042 Uiso 1 1 calc R . .
H30B H -0.0185 0.6011 0.3389 0.042 Uiso 1 1 calc R . .
C31 C -0.1106(9) 0.4763(3) 0.1640(8) 0.047(3) Uani 1 1 d . D .
C32 C -0.1309(8) 0.4810(3) 0.2425(7) 0.037(2) Uani 1 1 d . . .
C33 C -0.1534(8) 0.5178(3) 0.2451(7) 0.041(3) Uani 1 1 d . . .
C34 C -0.1527(8) 0.5351(3) 0.1664(7) 0.035(2) Uani 1 1 d . D .
C35 C -0.1265(9) 0.5099(3) 0.1145(7) 0.047(3) Uani 1 1 d . . .
C36 C -0.0933(10) 0.4419(4) 0.1268(10) 0.062(4) Uani 1 1 d U . .
H36A H -0.0529 0.4259 0.1786 0.074 Uiso 1 1 calc R C 1
H36B H -0.0573 0.4458 0.0883 0.074 Uiso 1 1 calc R C 1
C37 C -0.205(3) 0.4246(10) 0.063(3) 0.119(14) Uani 0.58(2) 1 d PU D 1
H37A H -0.2526 0.4330 0.0856 0.143 Uiso 0.58(2) 1 calc PR D 1
H37B H -0.2009 0.3989 0.0673 0.143 Uiso 0.58(2) 1 calc PR D 1
H37C H -0.2283 0.4316 -0.0022 0.143 Uiso 0.58(2) 1 calc PR D 1
C37A C -0.280(2) 0.5750(9) 0.074(2) 0.062(10) Uiso 0.42(2) 1 d P D 2
H37D H -0.3061 0.5515 0.0516 0.075 Uiso 0.42(2) 1 calc PR D 2
H37E H -0.2850 0.5895 0.0214 0.075 Uiso 0.42(2) 1 calc PR D 2
H37F H -0.3194 0.5858 0.1027 0.075 Uiso 0.42(2) 1 calc PR D 2
C38 C -0.1413(10) 0.4536(3) 0.3036(9) 0.058(3) Uani 1 1 d U . .
H38A H -0.1473 0.4305 0.2746 0.070 Uiso 1 1 calc R . .
H38B H -0.2013 0.4583 0.3124 0.070 Uiso 1 1 calc R . .
H38C H -0.0824 0.4539 0.3640 0.070 Uiso 1 1 calc R . .
C39 C -0.1885(9) 0.5335(3) 0.3114(8) 0.050(3) Uani 1 1 d U . .
H39A H -0.1849 0.5592 0.3094 0.060 Uiso 1 1 calc R . .
H39B H -0.1459 0.5252 0.3746 0.060 Uiso 1 1 calc R . .
H39C H -0.2577 0.5263 0.2935 0.060 Uiso 1 1 calc R . .
C40 C -0.1797(8) 0.5726(3) 0.1398(7) 0.038(2) Uani 1 1 d U . .
H40A H -0.1691 0.5865 0.1956 0.046 Uiso 1 1 calc R D 2
H40B H -0.1362 0.5824 0.1133 0.046 Uiso 1 1 calc R D 2
C41 C -0.1202(11) 0.5165(4) 0.0257(10) 0.072(4) Uani 1 1 d U . .
H41A H -0.1874 0.5157 -0.0261 0.086 Uiso 1 1 calc R . .
H41B H -0.0784 0.4984 0.0167 0.086 Uiso 1 1 calc R . .
H41C H -0.0908 0.5397 0.0279 0.086 Uiso 1 1 calc R . .
C42 C 0.3169(10) 0.5543(4) 0.4529(11) 0.062(4) Uani 1 1 d U . .
C43 C 0.3207(11) 0.5540(5) 0.3689(16) 0.103(8) Uani 1 1 d . . .
C44 C 0.3449(11) 0.5192(6) 0.3513(11) 0.080(5) Uani 1 1 d . . .
C45 C 0.3504(8) 0.4990(3) 0.4236(10) 0.052(3) Uani 1 1 d . . .
C46 C 0.3368(8) 0.5202(4) 0.4901(8) 0.053(4) Uani 1 1 d . . .
C47 C 0.3127(18) 0.5871(7) 0.5022(19) 0.144(9) Uani 1 1 d U . .
H47A H 0.2859 0.5815 0.5473 0.172 Uiso 1 1 calc R . .
H47B H 0.2669 0.6041 0.4566 0.172 Uiso 1 1 calc R . .
C48 C 0.4169(18) 0.6039(7) 0.5540(18) 0.156(10) Uani 1 1 d U . .
H48A H 0.4640 0.5864 0.5948 0.187 Uiso 1 1 calc R . .
H48B H 0.4131 0.6237 0.5914 0.187 Uiso 1 1 calc R . .
H48C H 0.4398 0.6123 0.5087 0.187 Uiso 1 1 calc R . .
C49 C 0.316(2) 0.5822(9) 0.308(2) 0.212(15) Uani 1 1 d U . .
H49A H 0.3838 0.5901 0.3223 0.254 Uiso 1 1 calc R . .
H49B H 0.2780 0.6018 0.3163 0.254 Uiso 1 1 calc R . .
H49C H 0.2830 0.5741 0.2433 0.254 Uiso 1 1 calc R . .
C50 C 0.3587(19) 0.5078(7) 0.2609(18) 0.163(10) Uani 1 1 d U . .
H50A H 0.3785 0.4831 0.2662 0.196 Uiso 1 1 calc R . .
H50B H 0.4104 0.5224 0.2562 0.196 Uiso 1 1 calc R . .
H50C H 0.2954 0.5111 0.2051 0.196 Uiso 1 1 calc R . .
C51 C 0.3786(14) 0.4599(5) 0.4376(15) 0.114(7) Uani 1 1 d U . .
H51A H 0.3506 0.4480 0.3772 0.137 Uiso 1 1 calc R . .
H51B H 0.3517 0.4492 0.4775 0.137 Uiso 1 1 calc R . .
H51C H 0.4515 0.4576 0.4671 0.137 Uiso 1 1 calc R . .
C52 C 0.3469(14) 0.5036(6) 0.5813(14) 0.113(7) Uani 1 1 d U . .
H52A H 0.3946 0.5172 0.6341 0.135 Uiso 1 1 calc R . .
H52B H 0.3708 0.4794 0.5855 0.135 Uiso 1 1 calc R . .
H52C H 0.2817 0.5036 0.5824 0.135 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
C2 Re1 C1 37.7(4) . . ?
C2 Re1 C5 62.3(4) . . ?
C1 Re1 C5 38.8(4) . . ?
C2 Re1 C3 37.1(4) . . ?
C1 Re1 C3 62.4(4) . . ?
C5 Re1 C3 60.3(4) . . ?
C2 Re1 C4 61.6(4) . . ?
C1 Re1 C4 62.7(4) . . ?
C5 Re1 C4 35.7(4) . . ?
C3 Re1 C4 36.0(4) . . ?
C2 Re1 S2 104.3(3) . . ?
C1 Re1 S2 141.5(3) . . ?
C5 Re1 S2 146.9(3) . . ?
C3 Re1 S2 90.4(3) . . ?
C4 Re1 S2 111.4(3) . . ?
C2 Re1 S3 95.6(3) . . ?
C1 Re1 S3 97.8(3) . . ?
C5 Re1 S3 132.9(3) . . ?
C3 Re1 S3 125.6(3) . . ?
C4 Re1 S3 157.0(3) . . ?
S2 Re1 S3 75.48(8) . . ?
C2 Re1 S4 135.4(3) . . ?
C1 Re1 S4 99.2(3) . . ?
C5 Re1 S4 91.2(3) . . ?
C3 Re1 S4 151.1(3) . . ?
C4 Re1 S4 117.0(3) . . ?
S2 Re1 S4 115.23(9) . . ?
S3 Re1 S4 76.26(8) . . ?
C2 Re1 S1 144.9(3) . . ?
C1 Re1 S1 140.1(3) . . ?
C5 Re1 S1 101.6(3) . . ?
C3 Re1 S1 108.0(3) . . ?
C4 Re1 S1 86.8(3) . . ?
S2 Re1 S1 71.45(9) . . ?
S3 Re1 S1 115.94(9) . . ?
S4 Re1 S1 71.00(9) . . ?
C2 Re1 Re2 149.5(3) . . ?
C1 Re1 Re2 148.2(3) . . ?
C5 Re1 Re2 146.2(3) . . ?
C3 Re1 Re2 147.2(3) . . ?
C4 Re1 Re2 144.8(3) . . ?
S2 Re1 Re2 57.64(6) . . ?
S3 Re1 Re2 57.80(6) . . ?
S4 Re1 Re2 57.88(6) . . ?
S1 Re1 Re2 58.14(6) . . ?
C12 Re2 C13 38.9(4) . . ?
C12 Re2 C14 61.3(4) . . ?
C13 Re2 C14 36.5(4) . . ?
C12 Re2 C15 59.9(4) . . ?
C13 Re2 C15 60.9(4) . . ?
C14 Re2 C15 35.6(4) . . ?
C12 Re2 C16 35.4(5) . . ?
C13 Re2 C16 61.5(4) . . ?
C14 Re2 C16 59.5(4) . . ?
C15 Re2 C16 35.4(4) . . ?
C12 Re2 S2 94.2(3) . . ?
C13 Re2 S2 98.3(3) . . ?
C14 Re2 S2 132.2(3) . . ?
C15 Re2 S2 154.0(3) . . ?
C16 Re2 S2 122.7(3) . . ?
C12 Re2 S3 136.6(4) . . ?
C13 Re2 S3 100.0(3) . . ?
C14 Re2 S3 94.7(3) . . ?
C15 Re2 S3 121.0(3) . . ?
C16 Re2 S3 154.1(3) . . ?
S2 Re2 S3 75.42(9) . . ?
C12 Re2 S4 142.5(4) . . ?
C13 Re2 S4 143.5(3) . . ?
C14 Re2 S4 107.1(3) . . ?
C15 Re2 S4 89.5(3) . . ?
C16 Re2 S4 107.2(3) . . ?
S2 Re2 S4 115.14(9) . . ?
S3 Re2 S4 76.30(9) . . ?
C12 Re2 S1 99.3(3) . . ?
C13 Re2 S1 137.4(3) . . ?
C14 Re2 S1 146.9(3) . . ?
C15 Re2 S1 112.2(3) . . ?
C16 Re2 S1 88.9(3) . . ?
S2 Re2 S1 71.37(9) . . ?
S3 Re2 S1 115.93(9) . . ?
S4 Re2 S1 71.01(9) . . ?
C12 Re2 Re1 147.0(3) . . ?
C13 Re2 Re1 149.0(3) . . ?
C14 Re2 Re1 149.9(3) . . ?
C15 Re2 Re1 147.3(3) . . ?
C16 Re2 Re1 146.1(3) . . ?
S2 Re2 Re1 57.48(7) . . ?
S3 Re2 Re1 57.83(6) . . ?
S4 Re2 Re1 57.93(6) . . ?
S1 Re2 Re1 58.10(7) . . ?
Re1 S1 Re2 63.76(6) . . ?
C23 S2 Re1 105.6(4) . . ?
C23 S2 Re2 109.0(4) . . ?
Re1 S2 Re2 64.88(6) . . ?
C24 S3 Re2 106.0(4) . . ?
C24 S3 Re1 107.6(4) . . ?
Re2 S3 Re1 64.36(6) . . ?
C25 S4 Re2 112.0(3) . . ?
C25 S4 Re1 115.1(3) . . ?
Re2 S4 Re1 64.19(6) . . ?
C26 S5 S6 103.6(3) . . ?
C6 C1 C2 128.7(12) . . ?
C6 C1 C5 125.7(10) . . ?
C2 C1 C5 104.5(10) . . ?
C6 C1 Re1 130.8(8) . . ?
C2 C1 Re1 70.5(6) . . ?
C5 C1 Re1 71.9(6) . . ?
C3 C2 C1 109.4(10) . . ?
C3 C2 C8 125.6(10) . . ?
C1 C2 C8 124.3(11) . . ?
C3 C2 Re1 74.3(6) . . ?
C1 C2 Re1 71.8(6) . . ?
C8 C2 Re1 127.7(7) . . ?
C4 C3 C2 108.8(9) . . ?
C4 C3 C9 124.7(10) . . ?
C2 C3 C9 126.5(10) . . ?
C4 C3 Re1 73.0(5) . . ?
C2 C3 Re1 68.6(5) . . ?
C9 C3 Re1 125.0(8) . . ?
C5 C4 C3 108.0(9) . . ?
C5 C4 C10 126.8(10) . . ?
C3 C4 C10 125.1(10) . . ?
C5 C4 Re1 70.3(5) . . ?
C3 C4 Re1 71.0(5) . . ?
C10 C4 Re1 127.2(8) . . ?
C4 C5 C11 125.5(10) . . ?
C4 C5 C1 109.3(9) . . ?
C11 C5 C1 125.2(10) . . ?
C4 C5 Re1 74.0(6) . . ?
C11 C5 Re1 123.7(8) . . ?
C1 C5 Re1 69.3(5) . . ?
C1 C6 C7 106.8(13) . . ?
C7A C11 C5 104.9(18) . . ?
C16 C12 C17 127.4(14) . . ?
C16 C12 C13 108.4(10) . . ?
C17 C12 C13 123.9(13) . . ?
C16 C12 Re2 76.1(7) . . ?
C17 C12 Re2 123.9(8) . . ?
C13 C12 Re2 70.7(6) . . ?
C14 C13 C19 124.7(11) . . ?
C14 C13 C12 104.7(9) . . ?
C19 C13 C12 129.2(11) . . ?
C14 C13 Re2 73.3(6) . . ?
C19 C13 Re2 131.1(8) . . ?
C12 C13 Re2 70.3(5) . . ?
C15 C14 C13 109.9(9) . . ?
C15 C14 C20 125.8(11) . . ?
C13 C14 C20 124.2(11) . . ?
C15 C14 Re2 73.7(6) . . ?
C13 C14 Re2 70.2(6) . . ?
C20 C14 Re2 125.5(8) . . ?
C14 C15 C16 108.4(10) . . ?
C14 C15 C21 127.6(12) . . ?
C16 C15 C21 123.7(12) . . ?
C14 C15 Re2 70.6(6) . . ?
C16 C15 Re2 72.7(7) . . ?
C21 C15 Re2 127.4(8) . . ?
C12 C16 C15 108.5(11) . . ?
C12 C16 C22 126.5(12) . . ?
C15 C16 C22 125.0(12) . . ?
C12 C16 Re2 68.5(7) . . ?
C15 C16 Re2 71.9(7) . . ?
C22 C16 Re2 123.3(9) . . ?
C18 C17 C12 116.4(18) . . ?
C24 C23 S2 113.1(8) . . ?
C23 C24 S3 112.7(8) . . ?
C26 C25 S4 108.6(8) . . ?
C25 C26 S5 113.1(9) . . ?
C31 Re3 C32 37.8(4) . . ?
C31 Re3 C33 62.4(4) . . ?
C32 Re3 C33 37.6(4) . . ?
C31 Re3 C35 37.8(4) . . ?
C32 Re3 C35 62.4(4) . . ?
C33 Re3 C35 60.7(4) . . ?
C31 Re3 C34 61.5(4) . . ?
C32 Re3 C34 61.5(4) . . ?
C33 Re3 C34 35.9(4) . . ?
C35 Re3 C34 35.6(4) . . ?
C31 Re3 S9 143.4(3) . . ?
C32 Re3 S9 144.8(3) . . ?
C33 Re3 S9 107.1(3) . . ?
C35 Re3 S9 105.6(3) . . ?
C34 Re3 S9 89.1(2) . . ?
C31 Re3 S10 97.9(3) . . ?
C32 Re3 S10 135.0(3) . . ?
C33 Re3 S10 146.9(3) . . ?
C35 Re3 S10 87.2(3) . . ?
C34 Re3 S10 112.2(3) . . ?
S9 Re3 S10 71.92(9) . . ?
C31 Re3 S8 137.2(3) . . ?
C32 Re3 S8 101.9(3) . . ?
C33 Re3 S8 94.7(3) . . ?
C35 Re3 S8 154.9(3) . . ?
C34 Re3 S8 120.6(2) . . ?
S9 Re3 S8 75.39(8) . . ?
S10 Re3 S8 116.12(9) . . ?
C31 Re3 S7 92.9(3) . . ?
C32 Re3 S7 97.3(3) . . ?
C33 Re3 S7 131.7(3) . . ?
C35 Re3 S7 123.5(3) . . ?
C34 Re3 S7 154.3(2) . . ?
S9 Re3 S7 115.35(9) . . ?
S10 Re3 S7 71.44(9) . . ?
S8 Re3 S7 75.65(8) . . ?
C31 Re3 Re4 145.6(3) . . ?
C32 Re3 Re4 149.5(3) . . ?
C33 Re3 Re4 150.2(3) . . ?
C35 Re3 Re4 144.3(3) . . ?
C34 Re3 Re4 146.9(2) . . ?
S9 Re3 Re4 57.88(6) . . ?
S10 Re3 Re4 58.23(7) . . ?
S8 Re3 Re4 57.89(6) . . ?
S7 Re3 Re4 57.67(6) . . ?
C42 Re4 C43 36.1(7) . . ?
C42 Re4 C46 36.4(5) . . ?
C43 Re4 C46 60.1(5) . . ?
C42 Re4 C45 60.3(4) . . ?
C43 Re4 C45 59.6(5) . . ?
C46 Re4 C45 36.2(4) . . ?
C42 Re4 C44 60.5(6) . . ?
C43 Re4 C44 36.8(7) . . ?
C46 Re4 C44 59.5(5) . . ?
C45 Re4 C44 34.4(5) . . ?
C42 Re4 S9 97.8(4) . . ?
C43 Re4 S9 92.3(4) . . ?
C46 Re4 S9 131.6(4) . . ?
C45 Re4 S9 151.9(3) . . ?
C44 Re4 S9 121.2(5) . . ?
C42 Re4 S7 144.2(4) . . ?
C43 Re4 S7 144.4(6) . . ?
C46 Re4 S7 107.9(4) . . ?
C45 Re4 S7 90.5(3) . . ?
C44 Re4 S7 107.6(5) . . ?
S9 Re4 S7 115.62(9) . . ?
C42 Re4 S8 102.2(4) . . ?
C43 Re4 S8 135.3(7) . . ?
C46 Re4 S8 96.5(3) . . ?
C45 Re4 S8 123.8(4) . . ?
C44 Re4 S8 155.9(4) . . ?
S9 Re4 S8 75.21(8) . . ?
S7 Re4 S8 76.08(8) . . ?
C42 Re4 S10 135.2(5) . . ?
C43 Re4 S10 99.6(6) . . ?
C46 Re4 S10 145.7(3) . . ?
C45 Re4 S10 110.5(4) . . ?
C44 Re4 S10 87.5(4) . . ?
S9 Re4 S10 71.46(9) . . ?
S7 Re4 S10 71.56(9) . . ?
S8 Re4 S10 115.73(9) . . ?
C42 Re4 Re3 149.9(3) . . ?
C43 Re4 Re3 145.5(4) . . ?
C46 Re4 Re3 152.2(3) . . ?
C45 Re4 Re3 148.5(3) . . ?
C44 Re4 Re3 144.6(4) . . ?
S9 Re4 Re3 57.38(6) . . ?
S7 Re4 Re3 58.44(6) . . ?
S8 Re4 Re3 58.00(6) . . ?
S10 Re4 Re3 57.74(7) . . ?
C27 S6 S5 103.0(4) . . ?
C28 S7 Re4 112.7(4) . . ?
C28 S7 Re3 115.8(4) . . ?
Re4 S7 Re3 63.89(6) . . ?
C29 S8 Re4 107.5(3) . . ?
C29 S8 Re3 108.3(3) . . ?
Re4 S8 Re3 64.12(6) . . ?
C30 S9 Re3 107.1(3) . . ?
C30 S9 Re4 108.6(3) . . ?
Re3 S9 Re4 64.74(6) . . ?
Re3 S10 Re4 64.03(6) . . ?
C28 C27 S6 114.7(8) . . ?
C27 C28 S7 110.7(7) . . ?
C30 C29 S8 112.6(7) . . ?
C29 C30 S9 112.2(7) . . ?
C32 C31 C35 108.5(10) . . ?
C32 C31 C36 126.7(11) . . ?
C35 C31 C36 124.0(12) . . ?
C32 C31 Re3 71.8(7) . . ?
C35 C31 Re3 75.9(6) . . ?
C36 C31 Re3 126.3(8) . . ?
C31 C32 C33 106.9(9) . . ?
C31 C32 C38 127.9(11) . . ?
C33 C32 C38 124.7(10) . . ?
C31 C32 Re3 70.3(6) . . ?
C33 C32 Re3 73.0(6) . . ?
C38 C32 Re3 128.1(8) . . ?
C34 C33 C32 109.3(9) . . ?
C34 C33 C39 125.6(10) . . ?
C32 C33 C39 124.4(10) . . ?
C34 C33 Re3 75.8(7) . . ?
C32 C33 Re3 69.4(6) . . ?
C39 C33 Re3 128.7(8) . . ?
C33 C34 C35 108.2(10) . . ?
C33 C34 C40 126.1(9) . . ?
C35 C34 C40 125.7(10) . . ?
C33 C34 Re3 68.3(6) . . ?
C35 C34 Re3 70.8(6) . . ?
C40 C34 Re3 128.8(7) . . ?
C34 C35 C31 107.0(10) . . ?
C34 C35 C41 126.1(11) . . ?
C31 C35 C41 126.9(11) . . ?
C34 C35 Re3 73.5(6) . . ?
C31 C35 Re3 66.3(6) . . ?
C41 C35 Re3 126.7(9) . . ?
C31 C36 C37 106.7(16) . . ?
C37A C40 C34 110.0(16) . . ?
C43 C42 C46 108.4(13) . . ?
C43 C42 C47 123.8(19) . . ?
C46 C42 C47 126.7(18) . . ?
C43 C42 Re4 72.0(9) . . ?
C46 C42 Re4 74.5(8) . . ?
C47 C42 Re4 128.7(12) . . ?
C42 C43 C44 108.9(13) . . ?
C42 C43 C49 131(3) . . ?
C44 C43 C49 120(3) . . ?
C42 C43 Re4 71.9(9) . . ?
C44 C43 Re4 75.4(9) . . ?
C49 C43 Re4 125.0(16) . . ?
C45 C44 C43 106.3(14) . . ?
C45 C44 C50 129(2) . . ?
C43 C44 C50 124.7(19) . . ?
C45 C44 Re4 71.7(7) . . ?
C43 C44 Re4 67.8(8) . . ?
C50 C44 Re4 123.8(12) . . ?
C44 C45 C46 110.0(13) . . ?
C44 C45 C51 125.6(16) . . ?
C46 C45 C51 124.1(14) . . ?
C44 C45 Re4 73.8(8) . . ?
C46 C45 Re4 71.6(6) . . ?
C51 C45 Re4 126.3(10) . . ?
C42 C46 C45 106.2(11) . . ?
C42 C46 C52 134.3(14) . . ?
C45 C46 C52 119.5(14) . . ?
C42 C46 Re4 69.1(7) . . ?
C45 C46 Re4 72.1(7) . . ?
C52 C46 Re4 124.1(10) . . ?
C42 C47 C48 111.4(19) . . ?
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 C2 2.235(10) . ?
Re1 C1 2.253(11) . ?
Re1 C5 2.289(10) . ?
Re1 C3 2.310(9) . ?
Re1 C4 2.337(9) . ?
Re1 S2 2.382(3) . ?
Re1 S3 2.401(2) . ?
Re1 S4 2.407(2) . ?
Re1 S1 2.420(3) . ?
Re1 Re2 2.5570(6) . ?
Re2 C12 2.232(10) . ?
Re2 C13 2.237(10) . ?
Re2 C14 2.278(10) . ?
Re2 C15 2.317(11) . ?
Re2 C16 2.328(13) . ?
Re2 S2 2.386(3) . ?
Re2 S3 2.400(3) . ?
Re2 S4 2.406(2) . ?
Re2 S1 2.421(2) . ?
S2 C23 1.840(12) . ?
S3 C24 1.851(10) . ?
S4 C25 1.861(11) . ?
S5 C26 1.811(12) . ?
S5 S6 2.029(4) . ?
C1 C6 1.447(16) . ?
C1 C2 1.449(15) . ?
C1 C5 1.511(17) . ?
C2 C3 1.447(15) . ?
C2 C8 1.497(14) . ?
C3 C4 1.437(15) . ?
C3 C9 1.507(16) . ?
C4 C5 1.418(14) . ?
C4 C10 1.502(15) . ?
C5 C11 1.494(15) . ?
C6 C7 1.51(3) . ?
C7A C11 1.32(3) . ?
C12 C16 1.389(18) . ?
C12 C17 1.485(18) . ?
C12 C13 1.489(17) . ?
C13 C14 1.414(15) . ?
C13 C19 1.471(16) . ?
C14 C15 1.406(16) . ?
C14 C20 1.504(15) . ?
C15 C16 1.413(17) . ?
C15 C21 1.520(17) . ?
C16 C22 1.514(19) . ?
C17 C18 1.42(3) . ?
C23 C24 1.475(15) . ?
C25 C26 1.472(15) . ?
Re3 C31 2.191(12) . ?
Re3 C32 2.211(11) . ?
Re3 C33 2.259(11) . ?
Re3 C35 2.321(10) . ?
Re3 C34 2.357(11) . ?
Re3 S9 2.382(2) . ?
Re3 S10 2.406(3) . ?
Re3 S8 2.411(3) . ?
Re3 S7 2.427(3) . ?
Re3 Re4 2.5578(6) . ?
Re4 C42 2.209(13) . ?
Re4 C43 2.210(14) . ?
Re4 C46 2.278(11) . ?
Re4 C45 2.285(11) . ?
Re4 C44 2.311(13) . ?
Re4 S9 2.395(3) . ?
Re4 S7 2.407(2) . ?
Re4 S8 2.408(2) . ?
Re4 S10 2.419(3) . ?
S6 C27 1.809(11) . ?
S7 C28 1.841(10) . ?
S8 C29 1.818(10) . ?
S9 C30 1.843(10) . ?
C27 C28 1.502(14) . ?
C29 C30 1.533(13) . ?
C31 C32 1.427(16) . ?
C31 C35 1.468(16) . ?
C31 C36 1.505(17) . ?
C32 C33 1.442(15) . ?
C32 C38 1.486(16) . ?
C33 C34 1.425(15) . ?
C33 C39 1.499(16) . ?
C34 C35 1.432(15) . ?
C34 C40 1.492(14) . ?
C35 C41 1.487(17) . ?
C36 C37 1.66(3) . ?
C37A C40 1.41(3) . ?
C42 C43 1.37(2) . ?
C42 C46 1.402(19) . ?
C42 C47 1.49(3) . ?
C43 C44 1.43(3) . ?
C43 C49 1.43(3) . ?
C44 C45 1.36(2) . ?
C44 C50 1.61(3) . ?
C45 C46 1.419(18) . ?
C45 C51 1.54(2) . ?
C46 C52 1.54(2) . ?
C47 C48 1.54(3) . ?
