#------------------------------------------------------------------------------
#$Date: 2018-07-10 12:13:45 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/08/7020880.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_7020880
loop_
_publ_author_name
'Chen, Chia-Hsiang'
'Yeh, Wen-Yann'
_publ_section_title
;
 Re-Re bond breaking of (μ-H)(3)Re(3)(CO)(11)(NCMe) upon reaction with
 PPh(2)(o-C(6)H(4))(CH(2)NMeCH)C(60) to generates monorhenium and
 dirhenium phosphino-fullerene complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2488
_journal_page_last               2494
_journal_paper_doi               10.1039/c2dt32291a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C86 H21 N O6 P Re2 S2, 0.5(C S2)'
_chemical_formula_sum            'C86.5 H21 N O6 P Re2 S3'
_chemical_formula_weight         1669.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.086(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0769(2)
_cell_length_b                   22.5349(7)
_cell_length_c                   24.5205(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5512.8(2)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36284
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_correction_T_min  0.4751
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.501
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         9680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0597
_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)+(0.0794P)²+2.2425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                6362
_reflns_number_total             9680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32291a.txt
_cod_data_source_block           a13832
_cod_depositor_comments
;

2018-05-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C173 H42 N2 O12 P2 Re4 S6'
_cod_original_formula_weight         3339.19
_cod_original_formula_moiety         'C173 H42 N2 O12 P2 Re4 S6'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7020880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.4453(14) 0.0213(6) 0.1549(5) 0.049(4) Uani 1 1 d .
C2 C 0.3608(12) 0.1352(6) 0.1609(5) 0.037(3) Uani 1 1 d .
C3 C 0.4377(13) -0.0796(6) 0.2476(6) 0.042(3) Uani 1 1 d .
C4 C 0.3114(12) -0.0542(6) 0.3409(5) 0.033(3) Uani 1 1 d .
C5 C 0.5913(13) -0.0501(6) 0.3415(5) 0.036(3) Uani 1 1 d .
C6 C 0.6735(18) 0.0801(7) 0.1122(6) 0.064(5) Uani 1 1 d .
C7 C 0.5910(17) 0.1176(10) 0.0782(6) 0.092(7) Uani 1 1 d .
H7 H 0.5477 0.1504 0.0924 0.110 Uiso 1 1 calc R
C8 C 0.574(3) 0.1047(16) 0.0217(8) 0.153(16) Uani 1 1 d .
H8 H 0.5171 0.1288 -0.0034 0.184 Uiso 1 1 calc R
C9 C 0.638(5) 0.059(2) 0.0033(12) 0.23(3) Uani 1 1 d .
H9 H 0.6259 0.0517 -0.0353 0.278 Uiso 1 1 calc R
C10 C 0.716(5) 0.0226(13) 0.0345(11) 0.21(3) Uani 1 1 d .
H10 H 0.7565 -0.0103 0.0191 0.253 Uiso 1 1 calc R
C11 C 0.739(3) 0.0335(8) 0.0924(8) 0.121(9) Uani 1 1 d .
H11 H 0.7978 0.0091 0.1164 0.145 Uiso 1 1 calc R
C12 C 0.7872(13) 0.0391(6) 0.2246(5) 0.041(3) Uani 1 1 d .
C13 C 0.7658(15) -0.0220(6) 0.2167(7) 0.056(4) Uani 1 1 d .
H13 H 0.6992 -0.0343 0.1875 0.067 Uiso 1 1 calc R
C14 C 0.8331(17) -0.0640(7) 0.2475(8) 0.062(5) Uani 1 1 d .
H14 H 0.8132 -0.1047 0.2400 0.075 Uiso 1 1 calc R
C15 C 0.9272(18) -0.0494(8) 0.2884(9) 0.075(6) Uani 1 1 d .
H15 H 0.9773 -0.0794 0.3094 0.090 Uiso 1 1 calc R
C16 C 0.9517(16) 0.0081(9) 0.3001(7) 0.079(6) Uani 1 1 d .
H16 H 1.0177 0.0177 0.3304 0.095 Uiso 1 1 calc R
C17 C 0.8835(13) 0.0557(6) 0.2694(6) 0.044(3) Uani 1 1 d .
H17 H 0.9020 0.0961 0.2786 0.053 Uiso 1 1 calc R
C18 C 0.7803(12) 0.1637(5) 0.1946(5) 0.033(3) Uani 1 1 d .
C19 C 0.9144(13) 0.1563(6) 0.1870(5) 0.043(3) Uani 1 1 d .
H19 H 0.9456 0.1179 0.1791 0.051 Uiso 1 1 calc R
C20 C 1.0020(12) 0.2036(6) 0.1906(5) 0.038(3) Uani 1 1 d .
H20 H 1.0930 0.1976 0.1858 0.045 Uiso 1 1 calc R
C21 C 0.9566(12) 0.2599(6) 0.2012(5) 0.040(3) Uani 1 1 d .
H21 H 1.0162 0.2927 0.2042 0.048 Uiso 1 1 calc R
C22 C 0.8236(13) 0.2677(5) 0.2073(5) 0.039(3) Uani 1 1 d .
H22 H 0.7919 0.3062 0.2145 0.047 Uiso 1 1 calc R
C23 C 0.7344(12) 0.2194(5) 0.2031(4) 0.033(3) Uani 1 1 d .
C24 C 0.5888(12) 0.2296(5) 0.2091(5) 0.034(3) Uani 1 1 d .
H24 H 0.5342 0.2012 0.1839 0.041 Uiso 1 1 calc R
C25 C 0.5327(14) 0.3038(5) 0.1364(5) 0.042(3) Uani 1 1 d .
H25A H 0.6242 0.3051 0.1272 0.063 Uiso 1 1 calc R
H25B H 0.4898 0.3425 0.1289 0.063 Uiso 1 1 calc R
H25C H 0.4812 0.2734 0.1141 0.063 Uiso 1 1 calc R
C26 C 0.4034(12) 0.2870(5) 0.2110(4) 0.032(3) Uani 1 1 d .
H26A H 0.3439 0.2611 0.1857 0.039 Uiso 1 1 calc R
H26B H 0.3635 0.3271 0.2109 0.039 Uiso 1 1 calc R
C27 C 0.4264(11) 0.2606(5) 0.2704(4) 0.030(3) Uani 1 1 d .
C28 C 0.5547(10) 0.2183(5) 0.2688(4) 0.022(3) Uani 1 1 d .
C29 C 0.5352(10) 0.1509(5) 0.2812(4) 0.021(2) Uani 1 1 d .
C30 C 0.4074(10) 0.1277(5) 0.2900(4) 0.022(3) Uani 1 1 d .
C31 C 0.3967(10) 0.0821(5) 0.3342(4) 0.023(3) Uani 1 1 d .
C32 C 0.5137(11) 0.0590(5) 0.3662(4) 0.023(3) Uani 1 1 d .
C33 C 0.6450(11) 0.0878(5) 0.3615(5) 0.028(3) Uani 1 1 d .
C34 C 0.6480(10) 0.1328(5) 0.3230(4) 0.022(3) Uani 1 1 d .
C35 C 0.7343(10) 0.1835(5) 0.3374(4) 0.021(2) Uani 1 1 d .
C36 C 0.6713(11) 0.2353(5) 0.3131(4) 0.027(3) Uani 1 1 d .
C37 C 0.6841(11) 0.2882(5) 0.3406(4) 0.030(3) Uani 1 1 d .
C38 C 0.5694(12) 0.3280(5) 0.3407(5) 0.034(3) Uani 1 1 d .
C39 C 0.4475(12) 0.3107(5) 0.3124(4) 0.031(3) Uani 1 1 d .
C40 C 0.3267(12) 0.3185(5) 0.3368(5) 0.036(3) Uani 1 1 d .
C41 C 0.2370(11) 0.2687(5) 0.3232(5) 0.031(3) Uani 1 1 d .
C42 C 0.3047(10) 0.2299(5) 0.2881(4) 0.030(3) Uani 1 1 d .
C43 C 0.2951(10) 0.1686(5) 0.2944(4) 0.028(3) Uani 1 1 d .
C44 C 0.2146(10) 0.1469(5) 0.3353(4) 0.028(3) Uani 1 1 d .
C45 C 0.2815(10) 0.0935(5) 0.3599(5) 0.025(3) Uani 1 1 d .
C46 C 0.2752(11) 0.0804(5) 0.4147(5) 0.028(3) Uani 1 1 d .
C47 C 0.3960(12) 0.0585(5) 0.4472(5) 0.032(3) Uani 1 1 d .
C48 C 0.5109(11) 0.0504(5) 0.4251(4) 0.026(3) Uani 1 1 d .
C49 C 0.6399(11) 0.0676(5) 0.4538(4) 0.026(3) Uani 1 1 d .
C50 C 0.7183(11) 0.0920(5) 0.4151(4) 0.026(3) Uani 1 1 d .
C51 C 0.8054(9) 0.1393(5) 0.4298(4) 0.023(3) Uani 1 1 d .
C52 C 0.8126(9) 0.1865(5) 0.3901(4) 0.024(3) Uani 1 1 d .
C53 C 0.8264(10) 0.2421(5) 0.4185(5) 0.028(3) Uani 1 1 d .
C54 C 0.7611(11) 0.2921(5) 0.3950(5) 0.032(3) Uani 1 1 d .
C55 C 0.6951(11) 0.3317(5) 0.4277(5) 0.029(3) Uani 1 1 d .
C56 C 0.5766(13) 0.3540(5) 0.3949(5) 0.036(3) Uani 1 1 d .
C57 C 0.4584(13) 0.3632(6) 0.4182(5) 0.043(3) Uani 1 1 d .
C58 C 0.3347(13) 0.3463(5) 0.3889(5) 0.039(3) Uani 1 1 d .
C59 C 0.2524(13) 0.3228(6) 0.4274(6) 0.046(4) Uani 1 1 d .
C60 C 0.1654(11) 0.2746(6) 0.4144(5) 0.038(3) Uani 1 1 d .
C61 C 0.1588(11) 0.2477(6) 0.3599(5) 0.037(3) Uani 1 1 d .
C62 C 0.1471(11) 0.1852(6) 0.3664(5) 0.036(3) Uani 1 1 d .
C63 C 0.1449(11) 0.1713(6) 0.4245(5) 0.038(3) Uani 1 1 d .
C64 C 0.2096(10) 0.1211(6) 0.4475(5) 0.031(3) Uani 1 1 d .
C65 C 0.2881(11) 0.1248(6) 0.5016(5) 0.034(3) Uani 1 1 d .
C66 C 0.4018(11) 0.0858(5) 0.5016(5) 0.029(3) Uani 1 1 d .
C67 C 0.5252(11) 0.1034(5) 0.5308(4) 0.030(3) Uani 1 1 d .
C68 C 0.6474(11) 0.0939(5) 0.5071(4) 0.027(3) Uani 1 1 d .
C69 C 0.7358(10) 0.1441(5) 0.5201(4) 0.030(3) Uani 1 1 d .
C70 C 0.8140(10) 0.1668(5) 0.4835(4) 0.027(3) Uani 1 1 d .
C71 C 0.8252(11) 0.2301(6) 0.4772(5) 0.032(3) Uani 1 1 d .
C72 C 0.7613(11) 0.2686(5) 0.5080(5) 0.031(3) Uani 1 1 d .
C73 C 0.6966(12) 0.3208(5) 0.4833(5) 0.035(3) Uani 1 1 d .
C74 C 0.5722(14) 0.3293(6) 0.5078(5) 0.046(4) Uani 1 1 d .
C75 C 0.4560(13) 0.3509(5) 0.4761(5) 0.039(3) Uani 1 1 d .
C76 C 0.3296(12) 0.3261(6) 0.4828(5) 0.040(3) Uani 1 1 d .
C77 C 0.3189(13) 0.2799(7) 0.5202(5) 0.046(4) Uani 1 1 d .
C78 C 0.4420(13) 0.2578(6) 0.5532(4) 0.039(3) Uani 1 1 d .
C79 C 0.5641(13) 0.2833(6) 0.5475(5) 0.037(3) Uani 1 1 d .
C80 C 0.6816(13) 0.2450(6) 0.5474(5) 0.041(3) Uani 1 1 d .
C81 C 0.6660(11) 0.1839(6) 0.5539(4) 0.033(3) Uani 1 1 d .
C82 C 0.5379(11) 0.1589(6) 0.5604(4) 0.033(3) Uani 1 1 d .
C83 C 0.4268(12) 0.1956(6) 0.5601(4) 0.035(3) Uani 1 1 d .
C84 C 0.2972(11) 0.1775(6) 0.5298(5) 0.036(3) Uani 1 1 d .
C85 C 0.2334(12) 0.2296(6) 0.5056(5) 0.039(3) Uani 1 1 d .
C86 C 0.1578(11) 0.2266(6) 0.4537(5) 0.037(3) Uani 1 1 d .
C87 C 0.0000 0.0000 0.5000 0.055(6) Uani 1 2 d S
N1 N 0.5369(10) 0.2893(4) 0.1954(4) 0.033(3) Uani 1 1 d .
O1 O 0.4378(13) -0.0138(5) 0.1214(4) 0.086(4) Uani 1 1 d .
O2 O 0.2971(10) 0.1625(5) 0.1283(4) 0.066(3) Uani 1 1 d .
O3 O 0.4498(10) -0.1178(5) 0.2189(4) 0.062(3) Uani 1 1 d .
O4 O 0.2343(10) -0.0762(4) 0.3644(4) 0.055(3) Uani 1 1 d .
O5 O 0.6797(9) -0.0728(4) 0.3653(4) 0.050(3) Uani 1 1 d .
O6 O 0.0276(11) 0.0082(5) 0.1371(5) 0.083 Uiso 1 1 d .
H6' H -0.0147 -0.0170 0.1162 0.125 Uiso 1 1 calc R
P1 P 0.6786(4) 0.09467(15) 0.18744(13) 0.0372(8) Uani 1 1 d .
Re1 Re 0.45561(5) 0.08173(2) 0.213086(19) 0.03066(16) Uani 1 1 d .
Re2 Re 0.43303(5) -0.01361(2) 0.298899(19) 0.03043(16) Uani 1 1 d .
S1 S 0.2499(3) 0.03529(15) 0.23674(13) 0.0381(8) Uani 1 1 d .
S2 S 0.1662(4) -0.02838(19) 0.18109(17) 0.0661(12) Uani 1 1 d .
S3 S -0.0220(6) -0.0353(3) 0.4475(2) 0.0998(17) 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'
P P 0.1023 0.0942 '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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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
O1 C1 Re1 179.1(13) .
O2 C2 Re1 173.5(11) .
O3 C3 Re2 175.2(12) .
O4 C4 Re2 176.3(11) .
O5 C5 Re2 177.5(11) .
C11 C6 C7 122.5(17) .
C11 C6 P1 122.6(16) .
C7 C6 P1 114.8(14) .
C6 C7 C8 117(2) .
C6 C7 H7 121.6 .
C8 C7 H7 121.6 .
C9 C8 C7 120(3) .
C9 C8 H8 120.1 .
C7 C8 H8 120.1 .
C10 C9 C8 124(3) .
C10 C9 H9 117.8 .
C8 C9 H9 117.8 .
C9 C10 C11 119(4) .
C9 C10 H10 120.7 .
C11 C10 H10 120.7 .
C6 C11 C10 118(3) .
C6 C11 H11 121.1 .
C10 C11 H11 121.1 .
C13 C12 C17 116.3(13) .
C13 C12 P1 122.4(11) .
C17 C12 P1 120.5(10) .
C14 C13 C12 124.1(16) .
C14 C13 H13 117.9 .
C12 C13 H13 117.9 .
C15 C14 C13 120.4(16) .
C15 C14 H14 119.8 .
C13 C14 H14 119.8 .
C14 C15 C16 119.5(17) .
C14 C15 H15 120.2 .
C16 C15 H15 120.2 .
C15 C16 C17 123.5(18) .
C15 C16 H16 118.3 .
C17 C16 H16 118.3 .
C12 C17 C16 116.0(14) .
C12 C17 H17 122.0 .
C16 C17 H17 122.0 .
C23 C18 C19 118.9(12) .
C23 C18 P1 126.2(10) .
C19 C18 P1 114.7(10) .
C20 C19 C18 121.4(13) .
C20 C19 H19 119.3 .
C18 C19 H19 119.3 .
C19 C20 C21 119.6(12) .
C19 C20 H20 120.2 .
C21 C20 H20 120.2 .
C22 C21 C20 119.2(12) .
C22 C21 H21 120.4 .
C20 C21 H21 120.4 .
C21 C22 C23 120.9(12) .
C21 C22 H22 119.5 .
C23 C22 H22 119.5 .
C18 C23 C22 119.8(12) .
C18 C23 C24 120.6(11) .
C22 C23 C24 119.6(11) .
N1 C24 C23 115.9(10) .
N1 C24 C28 104.1(9) .
C23 C24 C28 114.1(9) .
N1 C24 H24 107.4 .
C23 C24 H24 107.4 .
C28 C24 H24 107.4 .
N1 C25 H25A 109.5 .
N1 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
N1 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
N1 C26 C27 103.8(8) .
N1 C26 H26A 111.0 .
C27 C26 H26A 111.0 .
N1 C26 H26B 111.0 .
C27 C26 H26B 111.0 .
H26A C26 H26B 109.0 .
C42 C27 C39 100.6(9) .
C42 C27 C26 114.8(9) .
C39 C27 C26 109.8(9) .
C42 C27 C28 114.8(9) .
C39 C27 C28 114.7(8) .
C26 C27 C28 102.6(9) .
C36 C28 C29 102.0(8) .
C36 C28 C24 111.9(9) .
C29 C28 C24 112.8(9) .
C36 C28 C27 112.0(9) .
C29 C28 C27 116.5(9) .
C24 C28 C27 102.0(8) .
C30 C29 C34 114.6(9) .
C30 C29 C28 121.5(9) .
C34 C29 C28 107.3(8) .
C30 C29 Re1 68.9(6) .
C34 C29 Re1 117.6(7) .
C28 C29 Re1 123.1(6) .
C29 C30 C43 119.8(9) .
C29 C30 C31 120.8(9) .
C43 C30 C31 103.8(9) .
C29 C30 Re1 74.9(6) .
C43 C30 Re1 127.1(7) .
C31 C30 Re1 109.4(7) .
C32 C31 C45 119.3(9) .
C32 C31 C30 120.6(9) .
C45 C31 C30 110.0(9) .
C32 C31 Re2 73.1(6) .
C45 C31 Re2 120.2(7) .
C30 C31 Re2 109.0(7) .
C31 C32 C48 117.7(10) .
C31 C32 C33 118.3(9) .
C48 C32 C33 106.0(9) .
C31 C32 Re2 72.2(6) .
C48 C32 Re2 122.7(7) .
C33 C32 Re2 117.6(7) .
C34 C33 C50 121.6(10) .
C34 C33 C32 118.4(10) .
C50 C33 C32 107.9(10) .
C33 C34 C35 118.7(9) .
C33 C34 C29 125.8(10) .
C35 C34 C29 109.2(9) .
C52 C35 C36 120.1(10) .
C52 C35 C34 119.9(10) .
C36 C35 C34 109.2(9) .
C37 C36 C35 120.3(10) .
C37 C36 C28 125.2(10) .
C35 C36 C28 110.2(9) .
C36 C37 C54 120.6(11) .
C36 C37 C38 121.0(10) .
C54 C37 C38 106.4(10) .
C39 C38 C56 120.1(11) .
C39 C38 C37 118.3(10) .
C56 C38 C37 108.1(10) .
C38 C39 C40 120.1(11) .
C38 C39 C27 125.4(11) .
C40 C39 C27 109.1(10) .
C58 C40 C39 119.1(11) .
C58 C40 C41 120.3(12) .
C39 C40 C41 110.1(11) .
C61 C41 C40 121.1(12) .
C61 C41 C42 122.9(11) .
C40 C41 C42 105.7(11) .
C43 C42 C41 118.7(11) .
C43 C42 C27 123.6(10) .
C41 C42 C27 111.0(10) .
C42 C43 C44 117.6(11) .
C42 C43 C30 123.0(10) .
C44 C43 C30 110.3(10) .
C62 C44 C43 122.0(11) .
C62 C44 C45 121.1(10) .
C43 C44 C45 106.8(10) .
C46 C45 C31 122.9(9) .
C46 C45 C44 119.5(11) .
C31 C45 C44 108.9(10) .
C45 C46 C64 119.5(10) .
C45 C46 C47 117.3(10) .
C64 C46 C47 109.1(10) .
C48 C47 C46 121.7(10) .
C48 C47 C66 119.6(10) .
C46 C47 C66 106.4(10) .
C47 C48 C49 122.0(10) .
C47 C48 C32 120.8(10) .
C49 C48 C32 107.7(9) .
C50 C49 C68 119.0(10) .
C50 C49 C48 109.0(9) .
C68 C49 C48 119.1(10) .
C51 C50 C33 121.1(10) .
C51 C50 C49 120.7(10) .
C33 C50 C49 109.0(10) .
C50 C51 C70 121.1(10) .
C50 C51 C52 118.4(9) .
C70 C51 C52 107.1(10) .
C35 C52 C53 119.3(10) .
C35 C52 C51 120.2(10) .
C53 C52 C51 109.0(9) .
C54 C53 C52 120.0(10) .
C54 C53 C71 119.1(11) .
C52 C53 C71 107.7(10) .
C53 C54 C55 120.4(11) .
C53 C54 C37 119.6(11) .
C55 C54 C37 109.0(10) .
C73 C55 C54 120.2(11) .
C73 C55 C56 120.5(11) .
C54 C55 C56 108.7(10) .
C57 C56 C55 120.7(11) .
C57 C56 C38 119.8(11) .
C55 C56 C38 107.8(11) .
C58 C57 C56 119.7(11) .
C58 C57 C75 108.2(12) .
C56 C57 C75 120.0(11) .
C57 C58 C40 121.1(12) .
C57 C58 C59 108.5(12) .
C40 C58 C59 117.6(12) .
C60 C59 C58 122.2(13) .
C60 C59 C76 118.8(13) .
C58 C59 C76 107.9(12) .
C59 C60 C61 118.5(13) .
C59 C60 C86 120.8(12) .
C61 C60 C86 107.2(11) .
C41 C61 C62 118.8(12) .
C41 C61 C60 120.2(12) .
C62 C61 C60 107.7(11) .
C44 C62 C61 119.9(12) .
C44 C62 C63 118.5(11) .
C61 C62 C63 109.4(12) .
C64 C63 C86 120.2(11) .
C64 C63 C62 120.0(12) .
C86 C63 C62 106.8(12) .
C63 C64 C46 121.4(11) .
C63 C64 C65 119.3(12) .
C46 C64 C65 108.2(10) .
C84 C65 C66 122.1(11) .
C84 C65 C64 120.0(12) .
C66 C65 C64 107.2(11) .
C67 C66 C65 118.3(11) .
C67 C66 C47 120.2(10) .
C65 C66 C47 109.0(10) .
C66 C67 C82 120.7(11) .
C66 C67 C68 119.8(10) .
C82 C67 C68 108.0(10) .
C49 C68 C69 118.5(10) .
C49 C68 C67 119.3(10) .
C69 C68 C67 109.2(10) .
C70 C69 C68 122.7(10) .
C70 C69 C81 120.4(11) .
C68 C69 C81 105.8(10) .
C69 C70 C71 120.0(11) .
C69 C70 C51 117.9(10) .
C71 C70 C51 108.8(10) .
C72 C71 C70 121.1(11) .
C72 C71 C53 119.7(11) .
C70 C71 C53 107.4(10) .
C71 C72 C73 120.4(11) .
C71 C72 C80 119.1(12) .
C73 C72 C80 108.8(11) .
C55 C73 C72 120.1(11) .
C55 C73 C74 119.1(11) .
C72 C73 C74 107.2(11) .
C75 C74 C79 120.4(13) .
C75 C74 C73 120.8(12) .
C79 C74 C73 108.3(12) .
C74 C75 C76 119.5(12) .
C74 C75 C57 118.8(12) .
C76 C75 C57 109.0(11) .
C77 C76 C75 121.4(11) .
C77 C76 C59 119.2(13) .
C75 C76 C59 106.2(12) .
C76 C77 C85 121.5(12) .
C76 C77 C78 118.4(13) .
C85 C77 C78 107.4(13) .
C79 C78 C83 122.3(12) .
C79 C78 C77 119.8(12) .
C83 C78 C77 107.6(12) .
C78 C79 C74 120.4(11) .
C78 C79 C80 119.0(12) .
C74 C79 C80 107.6(12) .
C81 C80 C72 121.5(12) .
C81 C80 C79 118.5(12) .
C72 C80 C79 108.0(12) .
C80 C81 C82 121.0(11) .
C80 C81 C69 117.8(11) .
C82 C81 C69 109.4(11) .
C83 C82 C81 120.1(12) .
C83 C82 C67 120.0(11) .
C81 C82 C67 107.5(10) .
C82 C83 C78 119.0(12) .
C82 C83 C84 119.6(12) .
C78 C83 C84 108.5(11) .
C65 C84 C85 120.7(11) .
C65 C84 C83 119.2(11) .
C85 C84 C83 107.4(12) .
C86 C85 C84 119.8(12) .
C86 C85 C77 119.8(13) .
C84 C85 C77 109.0(11) .
C85 C86 C63 119.9(12) .
C85 C86 C60 119.8(12) .
C63 C86 C60 108.9(11) .
S3 C87 S3 180.000(1) 3_556
C26 N1 C24 102.8(9) .
C26 N1 C25 111.5(9) .
C24 N1 C25 112.8(10) .
S2 O6 H6' 109.5 .
C12 P1 C18 104.1(6) .
C12 P1 C6 107.7(8) .
C18 P1 C6 100.3(6) .
C12 P1 Re1 107.5(4) .
C18 P1 Re1 126.4(4) .
C6 P1 Re1 109.6(5) .
C2 Re1 C1 88.9(5) .
C2 Re1 C30 97.1(4) .
C1 Re1 C30 158.0(5) .
C2 Re1 C29 98.4(4) .
C1 Re1 C29 163.1(5) .
C30 Re1 C29 36.2(4) .
C2 Re1 P1 98.3(4) .
C1 Re1 P1 81.5(4) .
C30 Re1 P1 118.3(3) .
C29 Re1 P1 82.4(3) .
C2 Re1 S1 93.9(3) .
C1 Re1 S1 85.2(4) .
C30 Re1 S1 73.3(3) .
C29 Re1 S1 109.3(3) .
P1 Re1 S1 161.74(11) .
C2 Re1 Re2 146.1(3) .
C1 Re1 Re2 90.7(4) .
C30 Re1 Re2 72.6(3) .
C29 Re1 Re2 91.6(2) .
P1 Re1 Re2 115.17(8) .
S1 Re1 Re2 52.34(7) .
C4 Re2 C3 93.3(5) .
C4 Re2 C5 92.7(5) .
C3 Re2 C5 86.1(5) .
C4 Re2 C31 95.4(5) .
C3 Re2 C31 161.2(4) .
C5 Re2 C31 110.0(4) .
C4 Re2 C32 97.8(4) .
C3 Re2 C32 158.7(5) .
C5 Re2 C32 75.3(4) .
C31 Re2 C32 34.7(3) .
C4 Re2 S1 93.7(3) .
C3 Re2 S1 91.5(4) .
C5 Re2 S1 173.3(4) .
C31 Re2 S1 71.4(2) .
C32 Re2 S1 105.8(3) .
C4 Re2 Re1 144.7(3) .
C3 Re2 Re1 94.7(4) .
C5 Re2 Re1 122.1(3) .
C31 Re2 Re1 68.9(3) .
C32 Re2 Re1 86.7(2) .
S1 Re2 Re1 51.83(8) .
S2 S1 Re1 114.61(19) .
S2 S1 Re2 107.18(19) .
Re1 S1 Re2 75.83(9) .
O6 S2 S1 106.3(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.133(15) .
C1 Re1 1.965(15) .
C2 O2 1.132(14) .
C2 Re1 1.914(13) .
C3 O3 1.129(15) .
C3 Re2 1.952(15) .
C4 O4 1.144(13) .
C4 Re2 1.937(13) .
C5 O5 1.119(13) .
C5 Re2 1.959(14) .
C6 C11 1.36(2) .
C6 C7 1.38(2) .
C6 P1 1.868(14) .
C7 C8 1.40(2) .
C7 H7 0.9500 .
C8 C9 1.33(6) .
C8 H8 0.9500 .
C9 C10 1.30(7) .
C9 H9 0.9500 .
C10 C11 1.43(3) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.404(17) .
C12 C17 1.409(17) .
C12 P1 1.821(14) .
C13 C14 1.34(2) .
C13 H13 0.9500 .
C14 C15 1.32(2) .
C14 H14 0.9500 .
C15 C16 1.34(2) .
C15 H15 0.9500 .
C16 C17 1.430(19) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.364(16) .
C18 C19 1.400(17) .
C18 P1 1.858(12) .
C19 C20 1.378(17) .
C19 H19 0.9500 .
C20 C21 1.386(17) .
C20 H20 0.9500 .
C21 C22 1.380(17) .
C21 H21 0.9500 .
C22 C23 1.405(15) .
C22 H22 0.9500 .
C23 C24 1.513(17) .
C24 N1 1.465(15) .
C24 C28 1.571(14) .
C24 H24 1.0000 .
C25 N1 1.477(13) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 N1 1.450(15) .
C26 C27 1.559(14) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C42 1.523(16) .
C27 C39 1.524(16) .
C27 C28 1.611(15) .
C28 C36 1.531(14) .
C28 C29 1.567(14) .
C29 C30 1.434(14) .
C29 C34 1.476(13) .
C29 Re1 2.343(10) .
C30 C43 1.476(15) .
C30 C31 1.509(14) .
C30 Re1 2.264(11) .
C31 C32 1.421(14) .
C31 C45 1.419(15) .
C31 Re2 2.373(11) .
C32 C48 1.461(14) .
C32 C33 1.493(15) .
C32 Re2 2.385(10) .
C33 C34 1.389(14) .
C33 C50 1.419(15) .
C34 C35 1.448(14) .
C35 C52 1.417(14) .
C35 C36 1.418(14) .
C36 C37 1.367(15) .
C37 C54 1.448(15) .
C37 C38 1.463(16) .
C38 C39 1.379(15) .
C38 C56 1.446(16) .
C39 C40 1.440(17) .
C40 C58 1.414(16) .
C40 C41 1.452(16) .
C41 C61 1.362(16) .
C41 C42 1.461(16) .
C42 C43 1.394(15) .
C43 C44 1.461(16) .
C44 C62 1.391(16) .
C44 C45 1.467(15) .
C45 C46 1.387(15) .
C46 C64 1.440(16) .
C46 C47 1.444(15) .
C47 C48 1.359(15) .
C47 C66 1.462(16) .
C48 C49 1.441(15) .
C49 C50 1.427(16) .
C49 C68 1.429(15) .
C50 C51 1.396(15) .
C51 C70 1.448(14) .
C51 C52 1.452(15) .
C52 C53 1.430(15) .
C53 C54 1.389(15) .
C53 C71 1.467(15) .
C54 C55 1.426(16) .
C55 C73 1.383(15) .
C55 C56 1.434(15) .
C56 C57 1.407(17) .
C57 C58 1.401(17) .
C57 C75 1.452(17) .
C58 C59 1.441(18) .
C59 C60 1.403(18) .
C59 C76 1.470(17) .
C60 C61 1.460(17) .
C60 C86 1.460(17) .
C61 C62 1.423(17) .
C62 C63 1.463(16) .
C63 C64 1.386(16) .
C63 C86 1.433(17) .
C64 C65 1.450(15) .
C65 C84 1.370(17) .
C65 C66 1.444(16) .
C66 C67 1.403(15) .
C67 C82 1.442(16) .
C67 C68 1.449(16) .
C68 C69 1.446(15) .
C69 C70 1.373(16) .
C69 C81 1.468(16) .
C70 C71 1.442(16) .
C71 C72 1.369(16) .
C72 C73 1.438(16) .
C72 C80 1.441(17) .
C73 C74 1.476(17) .
C74 C75 1.397(17) .
C74 C79 1.432(17) .
C75 C76 1.422(18) .
C76 C77 1.401(18) .
C77 C85 1.438(18) .
C77 C78 1.469(17) .
C78 C79 1.383(17) .
C78 C83 1.423(17) .
C79 C80 1.467(17) .
C80 C81 1.397(17) .
C81 C82 1.438(16) .
C82 C83 1.391(16) .
C83 C84 1.467(16) .
C84 C85 1.426(17) .
C85 C86 1.390(16) .
C87 S3 1.502(5) 3_556
C87 S3 1.502(5) .
O6 S2 1.836(11) .
O6 H6' 0.8400 .
P1 Re1 2.435(4) .
Re1 S1 2.464(3) .
Re1 Re2 3.0381(7) .
Re2 S1 2.481(3) .
S1 S2 2.076(5) .
