#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:38:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015132.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_7015132
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            'C56 H40 N4 O16 Re4 S4'
_chemical_formula_weight         1897.96
_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                90.000
_cell_angle_beta                 109.501(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.990(5)
_cell_length_b                   26.243(5)
_cell_length_c                   18.903(5)
_cell_measurement_reflns_used    30004
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.4393
_cell_measurement_theta_min      2.4093
_cell_volume                     6074(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            113830
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    8.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86388
_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    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11109
_refine_ls_number_restraints     808
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0170P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                8062
_reflns_number_total             11109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01227k.txt
_cod_data_source_block           msdu01
_cod_database_code               7015132
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
C1 C -0.5299(4) 0.55704(19) 0.0507(3) 0.0344(12) Uani 1 1 d U . .
H1 H -0.5336 0.5783 0.0106 0.041 Uiso 1 1 calc R . .
C2 C -0.4283(4) 0.55878(18) 0.1151(3) 0.0289(12) Uani 1 1 d U . .
C3 C -0.4101(4) 0.5283(2) 0.1780(3) 0.0377(13) Uani 1 1 d U . .
H3 H -0.4631 0.5052 0.1805 0.045 Uiso 1 1 calc R . .
C4 C -0.3133(4) 0.5324(2) 0.2365(3) 0.0386(13) Uani 1 1 d U . .
H4 H -0.3023 0.5114 0.2779 0.046 Uiso 1 1 calc R . .
C5 C -0.2520(4) 0.59511(18) 0.1764(3) 0.0273(11) Uani 1 1 d U . .
H5 H -0.1986 0.6184 0.1754 0.033 Uiso 1 1 calc R . .
C6 C -0.3466(4) 0.59260(18) 0.1155(3) 0.0291(12) Uani 1 1 d U . .
H6 H -0.3555 0.6138 0.0744 0.035 Uiso 1 1 calc R . .
C7 C -0.6164(4) 0.52860(19) 0.0435(3) 0.0331(12) Uani 1 1 d U . .
H7 H -0.6131 0.5066 0.0829 0.040 Uiso 1 1 calc R . .
C8 C -0.7175(4) 0.52867(19) -0.0213(3) 0.0310(12) Uani 1 1 d U . .
C9 C -0.7387(4) 0.5632(2) -0.0795(3) 0.0433(14) Uani 1 1 d U . .
H9 H -0.6870 0.5880 -0.0783 0.052 Uiso 1 1 calc R . .
C10 C -0.8351(4) 0.5616(2) -0.1393(3) 0.0404(14) Uani 1 1 d U . .
H10 H -0.8456 0.5851 -0.1779 0.048 Uiso 1 1 calc R . .
C11 C -0.8946(4) 0.49477(19) -0.0866(3) 0.0338(13) Uani 1 1 d U . .
H11 H -0.9482 0.4710 -0.0879 0.041 Uiso 1 1 calc R . .
C12 C -0.7995(4) 0.49451(19) -0.0261(3) 0.0335(13) Uani 1 1 d U . .
H12 H -0.7907 0.4708 0.0121 0.040 Uiso 1 1 calc R . .
C13 C -0.0153(4) 0.44874(19) 0.4074(3) 0.0392(13) Uani 1 1 d U . .
H13A H 0.0596 0.4604 0.4290 0.047 Uiso 1 1 calc R . .
H13B H -0.0553 0.4613 0.4388 0.047 Uiso 1 1 calc R . .
C14 C -0.0160(4) 0.3931(2) 0.4090(3) 0.0445(14) Uani 1 1 d U . .
C15 C 0.0604(6) 0.3573(2) 0.4305(3) 0.0693(19) Uani 1 1 d U . .
H15 H 0.1356 0.3624 0.4473 0.083 Uiso 1 1 calc R . .
C16 C 0.0047(6) 0.3093(3) 0.4228(4) 0.087(2) Uani 1 1 d U . .
H16 H 0.0364 0.2772 0.4342 0.105 Uiso 1 1 calc R . .
C17 C -0.1027(7) 0.3201(3) 0.3957(5) 0.113(3) Uani 1 1 d U . .
H17 H -0.1581 0.2959 0.3848 0.136 Uiso 1 1 calc R . .
C23 C 0.3729(4) 0.94580(19) 0.1161(3) 0.0376(13) Uani 1 1 d U . .
H23 H 0.3078 0.9493 0.0763 0.045 Uiso 1 1 calc R . .
C24 C 0.3847(4) 0.90600(19) 0.1640(3) 0.0373(13) Uani 1 1 d U . .
H24 H 0.3259 0.8839 0.1565 0.045 Uiso 1 1 calc R . .
C25 C 0.5576(4) 0.93118(18) 0.2305(3) 0.0330(12) Uani 1 1 d U . .
H25 H 0.6229 0.9260 0.2697 0.040 Uiso 1 1 calc R . .
C26 C 0.5498(4) 0.97297(18) 0.1857(3) 0.0307(12) Uani 1 1 d U . .
H26 H 0.6077 0.9958 0.1959 0.037 Uiso 1 1 calc R . .
C27 C 0.4553(4) 0.98140(18) 0.1247(3) 0.0290(11) Uani 1 1 d U . .
C28 C 0.4415(4) 1.02329(19) 0.0732(3) 0.0346(12) Uani 1 1 d U . .
H28 H 0.3777 1.0230 0.0319 0.042 Uiso 1 1 calc R . .
C29 C 0.5079(4) 1.06211(19) 0.0773(3) 0.0364(13) Uani 1 1 d U . .
H29 H 0.5727 1.0626 0.1178 0.044 Uiso 1 1 calc R . .
C30 C 0.4896(4) 1.10428(19) 0.0244(3) 0.0359(13) Uani 1 1 d U . .
C31 C 0.3885(4) 1.11321(19) -0.0300(3) 0.0344(12) Uani 1 1 d U . .
H31 H 0.3298 1.0921 -0.0325 0.041 Uiso 1 1 calc R . .
C32 C 0.3743(4) 1.15289(19) -0.0801(3) 0.0343(13) Uani 1 1 d U . .
H32 H 0.3054 1.1577 -0.1156 0.041 Uiso 1 1 calc R . .
C33 C 0.5526(4) 1.1769(2) -0.0275(3) 0.0416(14) Uani 1 1 d U . .
H33 H 0.6098 1.1989 -0.0252 0.050 Uiso 1 1 calc R . .
C34 C 0.5725(4) 1.1376(2) 0.0237(3) 0.0446(14) Uani 1 1 d U . .
H34 H 0.6423 1.1333 0.0582 0.054 Uiso 1 1 calc R . .
C35 C 0.7712(4) 0.7854(2) 0.3321(3) 0.0452(14) Uani 1 1 d U . .
H35A H 0.7451 0.7537 0.3463 0.054 Uiso 1 1 calc R . .
H35B H 0.8297 0.7773 0.3129 0.054 Uiso 1 1 calc R . .
C36 C 0.8153(4) 0.8176(2) 0.3997(3) 0.0431(14) Uani 1 1 d U . .
C37 C 0.8176(5) 0.8133(2) 0.4704(3) 0.0591(16) Uani 1 1 d U . .
H37 H 0.7863 0.7873 0.4897 0.071 Uiso 1 1 calc R . .
C38 C 0.8764(5) 0.8555(3) 0.5107(3) 0.0648(18) Uani 1 1 d U . .
H38 H 0.8905 0.8625 0.5613 0.078 Uiso 1 1 calc R . .
C39 C 0.9076(5) 0.8833(3) 0.4623(3) 0.0683(19) Uani 1 1 d U . .
H39 H 0.9476 0.9133 0.4740 0.082 Uiso 1 1 calc R . .
C45 C -0.0921(4) 0.6427(2) 0.3415(3) 0.0404(13) Uani 1 1 d U . .
C46 C 0.0555(4) 0.57361(19) 0.4147(3) 0.0351(12) Uani 1 1 d U . .
C47 C -0.1585(4) 0.5639(2) 0.4030(3) 0.0384(13) Uani 1 1 d U . .
C48 C 0.0814(4) 0.4045(2) 0.2538(3) 0.0357(13) Uani 1 1 d U . .
C49 C 0.1561(4) 0.48338(19) 0.1891(3) 0.0328(12) Uani 1 1 d U . .
C50 C 0.1810(4) 0.48579(19) 0.3362(3) 0.0305(12) Uani 1 1 d U . .
C51 C 0.7105(4) 0.7324(2) 0.1432(3) 0.0374(13) Uani 1 1 d U . .
C52 C 0.4985(4) 0.7063(2) 0.0782(3) 0.0439(14) Uani 1 1 d U . .
C53 C 0.5989(4) 0.6941(2) 0.2279(3) 0.0414(13) Uani 1 1 d U . .
C54 C 0.5310(5) 0.7744(2) 0.3668(3) 0.0481(15) Uani 1 1 d U . .
C55 C 0.3626(5) 0.8396(2) 0.3132(3) 0.0461(14) Uani 1 1 d U . .
C56 C 0.5702(4) 0.8747(2) 0.3826(3) 0.0373(13) Uani 1 1 d U . .
N1 N -0.2335(3) 0.56542(15) 0.2370(2) 0.0280(9) Uani 1 1 d U . .
N2 N -0.9139(3) 0.52768(15) -0.1441(2) 0.0285(9) Uani 1 1 d U . .
N3 N 0.4763(3) 0.89679(14) 0.2214(2) 0.0305(9) Uani 1 1 d U . .
N4 N 0.4553(3) 1.18524(15) -0.0805(2) 0.0336(10) Uani 1 1 d U . .
O1 O -0.0974(3) 0.68604(16) 0.3483(3) 0.0741(14) Uani 1 1 d U . .
O2 O 0.1392(3) 0.57581(15) 0.46243(19) 0.0481(10) Uani 1 1 d U . .
O3 O -0.2062(3) 0.55926(16) 0.4449(2) 0.0575(11) Uani 1 1 d U . .
O4 O -0.1192(3) 0.37129(17) 0.3866(3) 0.0824(14) Uani 1 1 d U . .
O5 O 0.0939(3) 0.36085(14) 0.2600(2) 0.0550(11) Uani 1 1 d U . .
O6 O 0.2162(3) 0.48686(14) 0.15496(19) 0.0464(10) Uani 1 1 d U . .
O7 O 0.2532(3) 0.49174(14) 0.39158(19) 0.0431(10) Uani 1 1 d U . .
O9 O 0.7917(3) 0.72170(15) 0.1348(2) 0.0584(11) Uani 1 1 d U . .
O10 O 0.4529(3) 0.67999(15) 0.0269(2) 0.0601(12) Uani 1 1 d U . .
O11 O 0.6116(3) 0.66043(14) 0.2697(2) 0.0577(11) Uani 1 1 d U . .
O12 O 0.5523(4) 0.74068(16) 0.4084(3) 0.0765(14) Uani 1 1 d U . .
O13 O 0.2781(3) 0.84226(15) 0.3216(3) 0.0701(13) Uani 1 1 d U . .
O14 O 0.6096(3) 0.90190(15) 0.4324(2) 0.0551(11) Uani 1 1 d U . .
O15 O 0.8718(3) 0.86085(15) 0.3926(2) 0.0573(11) Uani 1 1 d U . .
Re1 Re -0.080588(15) 0.570707(8) 0.334738(11) 0.02713(5) Uani 1 1 d U A .
Re2 Re 0.061432(15) 0.477100(8) 0.245756(11) 0.02593(5) Uani 1 1 d U . .
Re3 Re 0.576083(17) 0.749229(8) 0.158394(12) 0.03369(6) Uani 1 1 d U . .
Re4 Re 0.499887(17) 0.831250(8) 0.299692(12) 0.03432(6) Uani 1 1 d U A .
S1 S -0.07410(10) 0.47674(5) 0.31402(6) 0.0291(3) Uani 1 1 d U . .
S2 S 0.01274(9) 0.56983(5) 0.23823(7) 0.0278(3) Uani 1 1 d U . .
S3 S 0.65944(10) 0.81541(5) 0.25721(7) 0.0335(3) Uani 1 1 d U . .
S4 S 0.40954(11) 0.77930(5) 0.18435(8) 0.0415(4) Uani 1 1 d U . .
C18A C 0.1399(4) 0.60671(19) 0.2734(3) 0.0420(13) Uani 0.834(4) 1 d PDU A 1
H18A H 0.1834 0.5935 0.3222 0.050 Uiso 0.834(4) 1 calc PR A 1
H18B H 0.1814 0.6020 0.2397 0.050 Uiso 0.834(4) 1 calc PR A 1
C19A C 0.1217(5) 0.6611(3) 0.2803(4) 0.0521(18) Uani 0.834(4) 1 d PDU A 1
O8A O 0.1646(5) 0.6812(2) 0.3497(3) 0.102(2) Uani 0.834(4) 1 d PDU A 1
C20A C 0.0683(5) 0.6964(3) 0.2308(4) 0.062(2) Uani 0.834(4) 1 d PDU A 1
H20A H 0.0325 0.6917 0.1796 0.075 Uiso 0.834(4) 1 calc PR A 1
C21A C 0.0770(9) 0.7417(4) 0.2709(7) 0.095(3) Uani 0.834(4) 1 d PDU A 1
H21A H 0.0484 0.7730 0.2503 0.114 Uiso 0.834(4) 1 calc PR A 1
C22A C 0.1332(10) 0.7333(4) 0.3441(7) 0.118(4) Uani 0.834(4) 1 d PDU A 1
H22A H 0.1484 0.7569 0.3830 0.142 Uiso 0.834(4) 1 calc PR A 1
C40A C 0.3467(5) 0.7259(2) 0.2191(4) 0.072(2) Uani 0.834(4) 1 d PU A 1
H40A H 0.4028 0.7089 0.2596 0.086 Uiso 0.834(4) 1 calc PR A 1
H40B H 0.2931 0.7394 0.2395 0.086 Uiso 0.834(4) 1 calc PR A 1
C41A C 0.2943(7) 0.6887(3) 0.1617(5) 0.065(2) Uani 0.834(4) 1 d PU A 1
O16A O 0.2093(5) 0.7075(2) 0.1014(4) 0.092(2) Uani 0.834(4) 1 d PU A 1
C42A C 0.3046(8) 0.6389(3) 0.1536(6) 0.086(3) Uani 0.834(4) 1 d PU A 1
H42A H 0.3557 0.6173 0.1859 0.104 Uiso 0.834(4) 1 calc PR A 1
C43A C 0.2196(10) 0.6252(5) 0.0841(8) 0.115(4) Uani 0.834(4) 1 d PU A 1
H43A H 0.2044 0.5925 0.0646 0.137 Uiso 0.834(4) 1 calc PR A 1
C44A C 0.1661(9) 0.6683(5) 0.0524(7) 0.128(4) Uani 0.834(4) 1 d PU A 1
H44A H 0.1107 0.6707 0.0062 0.153 Uiso 0.834(4) 1 calc PR A 1
C18B C 0.1399(4) 0.60671(19) 0.2734(3) 0.0420(13) Uani 0.166(4) 1 d PDU A 2
H18C H 0.1229 0.6411 0.2849 0.050 Uiso 0.166(4) 1 calc PR A 2
H18D H 0.1868 0.5914 0.3197 0.050 Uiso 0.166(4) 1 calc PR A 2
C19B C 0.1952(17) 0.6089(7) 0.2230(12) 0.040(8) Uiso 0.166(4) 1 d PDU A 2
O8B O 0.3017(17) 0.5925(8) 0.2491(11) 0.069(8) Uiso 0.166(4) 1 d PDU A 2
C20B C 0.173(2) 0.6239(10) 0.1500(13) 0.051(10) Uiso 0.166(4) 1 d PDU A 2
H20B H 0.1064 0.6365 0.1185 0.062 Uiso 0.166(4) 1 calc PR A 2
C21B C 0.266(3) 0.6170(17) 0.1311(17) 0.072(18) Uiso 0.166(4) 1 d PDU A 2
H21B H 0.2736 0.6243 0.0850 0.086 Uiso 0.166(4) 1 calc PR A 2
C22B C 0.344(2) 0.5975(14) 0.1924(18) 0.093(15) Uiso 0.166(4) 1 d PDU A 2
H22B H 0.4153 0.5890 0.1952 0.112 Uiso 0.166(4) 1 calc PR A 2
C40B C 0.3467(5) 0.7259(2) 0.2191(4) 0.072(2) Uani 0.166(4) 1 d PDU A 2
H40C H 0.3221 0.7009 0.1792 0.086 Uiso 0.166(4) 1 calc PR A 2
H40D H 0.4034 0.7099 0.2603 0.086 Uiso 0.166(4) 1 calc PR A 2
C41B C 0.260(3) 0.7368(12) 0.243(3) 0.8(2) Uiso 0.166(4) 1 d PDU A 2
O16B O 0.155(3) 0.7544(17) 0.215(2) 0.23(2) Uiso 0.166(4) 1 d PDU A 2
C42B C 0.278(3) 0.7299(16) 0.318(3) 0.14(2) Uiso 0.166(4) 1 d PDU A 2
H42B H 0.3419 0.7172 0.3523 0.166 Uiso 0.166(4) 1 calc PR A 2
C43B C 0.189(4) 0.7439(17) 0.337(2) 0.115(4) Uani 0.166(4) 1 d PDU A 2
H43B H 0.1837 0.7440 0.3849 0.137 Uiso 0.166(4) 1 calc PR A 2
C44B C 0.109(3) 0.7581(16) 0.271(3) 0.09(2) Uiso 0.166(4) 1 d PDU A 2
H44B H 0.0384 0.7681 0.2654 0.108 Uiso 0.166(4) 1 calc PR A 2
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'
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'
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
C7 C1 C2 127.1(5) . . ?
C7 C1 H1 116.4 . . ?
C2 C1 H1 116.4 . . ?
C6 C2 C3 117.1(4) . . ?
C6 C2 C1 120.1(4) . . ?
C3 C2 C1 122.8(4) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
N1 C4 C3 123.5(5) . . ?
N1 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
N1 C5 C6 122.8(4) . . ?
N1 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C2 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C2 C6 H6 119.9 . . ?
C1 C7 C8 125.5(5) . . ?
C1 C7 H7 117.3 . . ?
C8 C7 H7 117.3 . . ?
C12 C8 C9 115.6(4) . . ?
C12 C8 C7 120.9(4) . . ?
C9 C8 C7 123.5(5) . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
N2 C10 C9 122.8(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C12 123.3(5) . . ?
N2 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C8 C12 C11 120.9(4) . . ?
C8 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 S1 114.8(4) . . ?
C14 C13 H13A 108.6 . . ?
S1 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
S1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 O4 110.4(5) . . ?
C15 C14 C13 134.7(6) . . ?
O4 C14 C13 114.8(5) . . ?
C14 C15 C16 106.8(6) . . ?
C14 C15 H15 126.6 . . ?
C16 C15 H15 126.6 . . ?
C17 C16 C15 106.1(6) . . ?
C17 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
C16 C17 O4 110.8(7) . . ?
C16 C17 H17 124.6 . . ?
O4 C17 H17 124.6 . . ?
C24 C23 C27 121.9(5) . . ?
C24 C23 H23 119.0 . . ?
C27 C23 H23 119.0 . . ?
N3 C24 C23 123.5(5) . . ?
N3 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N3 C25 C26 124.1(5) . . ?
N3 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C23 C27 C26 115.0(4) . . ?
C23 C27 C28 121.1(4) . . ?
C26 C27 C28 123.9(5) . . ?
C29 C28 C27 128.2(5) . . ?
C29 C28 H28 115.9 . . ?
C27 C28 H28 115.9 . . ?
C28 C29 C30 126.3(5) . . ?
C28 C29 H29 116.8 . . ?
C30 C29 H29 116.8 . . ?
C31 C30 C34 115.4(5) . . ?
C31 C30 C29 122.2(5) . . ?
C34 C30 C29 122.3(5) . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N4 C32 C31 123.4(4) . . ?
N4 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
N4 C33 C34 123.6(5) . . ?
N4 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C33 C34 C30 120.9(5) . . ?
C33 C34 H34 119.6 . . ?
C30 C34 H34 119.6 . . ?
C36 C35 S3 113.6(4) . . ?
C36 C35 H35A 108.8 . . ?
S3 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
S3 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 O15 109.4(5) . . ?
C37 C36 C35 133.7(6) . . ?
O15 C36 C35 116.8(5) . . ?
C36 C37 C38 107.6(6) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 H37 126.2 . . ?
C39 C38 C37 106.8(6) . . ?
C39 C38 H38 126.6 . . ?
C37 C38 H38 126.6 . . ?
C38 C39 O15 109.9(6) . . ?
C38 C39 H39 125.0 . . ?
O15 C39 H39 125.0 . . ?
O1 C45 Re1 177.5(5) . . ?
O2 C46 Re1 178.7(5) . . ?
O3 C47 Re1 179.3(5) . . ?
O5 C48 Re2 178.8(4) . . ?
O6 C49 Re2 178.8(4) . . ?
O7 C50 Re2 178.9(5) . . ?
O9 C51 Re3 179.0(5) . . ?
O10 C52 Re3 177.5(5) . . ?
O11 C53 Re3 179.2(6) . . ?
O12 C54 Re4 178.3(6) . . ?
O13 C55 Re4 176.7(5) . . ?
O14 C56 Re4 177.7(5) . . ?
C5 N1 C4 116.7(4) . . ?
C5 N1 Re1 122.0(3) . . ?
C4 N1 Re1 121.3(3) . . ?
C10 N2 C11 116.1(4) . . ?
C10 N2 Re2 121.1(3) . 3_465 ?
C11 N2 Re2 122.6(3) . 3_465 ?
C24 N3 C25 115.3(4) . . ?
C24 N3 Re4 124.6(3) . . ?
C25 N3 Re4 120.2(3) . . ?
C33 N4 C32 115.7(4) . . ?
C33 N4 Re3 122.8(3) . 3_675 ?
C32 N4 Re3 121.3(3) . 3_675 ?
C17 O4 C14 105.9(5) . . ?
C39 O15 C36 106.2(5) . . ?
C47 Re1 C45 88.6(2) . . ?
C47 Re1 C46 91.7(2) . . ?
C45 Re1 C46 88.9(2) . . ?
C47 Re1 N1 91.58(17) . . ?
C45 Re1 N1 92.82(18) . . ?
C46 Re1 N1 176.39(17) . . ?
C47 Re1 S1 93.88(16) . . ?
C45 Re1 S1 175.08(16) . . ?
C46 Re1 S1 95.32(15) . . ?
N1 Re1 S1 82.86(10) . . ?
C47 Re1 S2 173.27(16) . . ?
C45 Re1 S2 97.26(17) . . ?
C46 Re1 S2 91.80(15) . . ?
N1 Re1 S2 84.82(10) . . ?
S1 Re1 S2 80.05(4) . . ?
C49 Re2 C50 90.46(19) . . ?
C49 Re2 C48 92.0(2) . . ?
C50 Re2 C48 90.0(2) . . ?
C49 Re2 N2 92.94(17) . 3_465 ?
C50 Re2 N2 174.78(17) . 3_465 ?
C48 Re2 N2 93.84(18) . 3_465 ?
C49 Re2 S1 174.12(15) . . ?
C50 Re2 S1 92.35(14) . . ?
C48 Re2 S1 93.16(15) . . ?
N2 Re2 S1 83.91(10) 3_465 . ?
C49 Re2 S2 94.76(16) . . ?
C50 Re2 S2 92.84(15) . . ?
C48 Re2 S2 172.65(15) . . ?
N2 Re2 S2 82.94(11) 3_465 . ?
S1 Re2 S2 79.95(4) . . ?
C52 Re3 C53 91.1(2) . . ?
C52 Re3 C51 90.6(2) . . ?
C53 Re3 C51 89.4(2) . . ?
C52 Re3 N4 89.94(19) . 3_675 ?
C53 Re3 N4 177.33(18) . 3_675 ?
C51 Re3 N4 93.07(18) . 3_675 ?
C52 Re3 S4 94.65(17) . . ?
C53 Re3 S4 92.85(15) . . ?
C51 Re3 S4 174.24(16) . . ?
N4 Re3 S4 84.62(10) 3_675 . ?
C52 Re3 S3 172.11(16) . . ?
C53 Re3 S3 94.72(16) . . ?
C51 Re3 S3 94.75(16) . . ?
N4 Re3 S3 84.01(11) 3_675 . ?
S4 Re3 S3 79.77(5) . . ?
C55 Re4 C56 91.9(2) . . ?
C55 Re4 C54 90.1(2) . . ?
C56 Re4 C54 89.0(2) . . ?
C55 Re4 N3 94.20(19) . . ?
C56 Re4 N3 90.37(18) . . ?
C54 Re4 N3 175.71(19) . . ?
C55 Re4 S3 169.13(17) . . ?
C56 Re4 S3 98.22(16) . . ?
C54 Re4 S3 93.97(16) . . ?
N3 Re4 S3 81.90(10) . . ?
C55 Re4 S4 89.54(17) . . ?
C56 Re4 S4 175.71(15) . . ?
C54 Re4 S4 95.01(18) . . ?
N3 Re4 S4 85.49(11) . . ?
S3 Re4 S4 80.07(5) . . ?
C13 S1 Re1 105.68(17) . . ?
C13 S1 Re2 111.07(17) . . ?
Re1 S1 Re2 98.22(4) . . ?
C18A S2 Re1 109.06(18) . . ?
C18A S2 Re2 108.15(17) . . ?
Re1 S2 Re2 98.16(4) . . ?
C35 S3 Re4 110.59(18) . . ?
C35 S3 Re3 108.10(18) . . ?
Re4 S3 Re3 98.98(5) . . ?
C40A S4 Re3 110.1(2) . . ?
C40A S4 Re4 103.7(2) . . ?
Re3 S4 Re4 99.08(5) . . ?
C19A C18A S2 113.2(4) . . ?
C19A C18A H18A 108.9 . . ?
S2 C18A H18A 108.9 . . ?
C19A C18A H18B 108.9 . . ?
S2 C18A H18B 108.9 . . ?
H18A C18A H18B 107.7 . . ?
C20A C19A O8A 111.2(6) . . ?
C20A C19A C18A 132.7(7) . . ?
O8A C19A C18A 116.2(6) . . ?
C19A O8A C22A 106.7(7) . . ?
C19A C20A C21A 106.3(8) . . ?
C19A C20A H20A 126.8 . . ?
C21A C20A H20A 126.8 . . ?
C22A C21A C20A 109.6(9) . . ?
C22A C21A H21A 125.2 . . ?
C20A C21A H21A 125.2 . . ?
C21A C22A O8A 106.1(9) . . ?
C21A C22A H22A 127.0 . . ?
O8A C22A H22A 126.9 . . ?
C41A C40A S4 113.4(5) . . ?
C41A C40A H40A 108.9 . . ?
S4 C40A H40A 108.9 . . ?
C41A C40A H40B 108.9 . . ?
S4 C40A H40B 108.9 . . ?
H40A C40A H40B 107.7 . . ?
C42A C41A O16A 109.8(8) . . ?
C42A C41A C40A 135.0(10) . . ?
O16A C41A C40A 115.1(7) . . ?
C44A O16A C41A 108.8(8) . . ?
C41A C42A C43A 105.8(10) . . ?
C41A C42A H42A 127.1 . . ?
C43A C42A H42A 127.1 . . ?
C44A C43A C42A 108.5(10) . . ?
C44A C43A H43A 125.8 . . ?
C42A C43A H43A 125.8 . . ?
C43A C44A O16A 107.0(11) . . ?
C43A C44A H44A 126.5 . . ?
O16A C44A H44A 126.5 . . ?
C20B C19B O8B 107.6(15) . . ?
C22B O8B C19B 108.2(16) . . ?
C19B C20B C21B 108.1(17) . . ?
C19B C20B H20B 125.9 . . ?
C21B C20B H20B 125.9 . . ?
C22B C21B C20B 107.6(18) . . ?
C22B C21B H21B 126.2 . . ?
C20B C21B H21B 126.2 . . ?
C21B C22B O8B 108.5(18) . . ?
C21B C22B H22B 125.8 . . ?
O8B C22B H22B 125.7 . . ?
O16B C41B C42B 104.2(17) . . ?
C44B O16B C41B 110.7(18) . . ?
C43B C42B C41B 111.9(19) . . ?
C43B C42B H42B 123.8 . . ?
C41B C42B H42B 124.3 . . ?
C42B C43B C44B 106.3(19) . . ?
C42B C43B H43B 127.1 . . ?
C44B C43B H43B 126.6 . . ?
C43B C44B O16B 106.7(19) . . ?
C43B C44B H44B 126.9 . . ?
O16B C44B H44B 126.4 . . ?
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 C7 1.318(6) . ?
C1 C2 1.467(6) . ?
C1 H1 0.9300 . ?
C2 C6 1.382(6) . ?
C2 C3 1.386(6) . ?
C3 C4 1.374(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.348(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.340(5) . ?
C5 C6 1.377(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.467(6) . ?
C7 H7 0.9300 . ?
C8 C12 1.372(6) . ?
C8 C9 1.380(6) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.337(6) . ?
C10 H10 0.9300 . ?
C11 N2 1.344(6) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.461(7) . ?
C13 S1 1.827(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.328(7) . ?
C14 O4 1.387(6) . ?
C15 C16 1.437(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.346(9) . ?
C16 H16 0.9300 . ?
C17 O4 1.363(8) . ?
C17 H17 0.9300 . ?
C23 C24 1.357(7) . ?
C23 C27 1.389(6) . ?
C23 H23 0.9300 . ?
C24 N3 1.339(6) . ?
C24 H24 0.9300 . ?
C25 N3 1.356(6) . ?
C25 C26 1.369(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.439(6) . ?
C28 C29 1.321(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.457(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(6) . ?
C30 C34 1.391(7) . ?
C31 C32 1.379(6) . ?
C31 H31 0.9300 . ?
C32 N4 1.354(6) . ?
C32 H32 0.9300 . ?
C33 N4 1.343(6) . ?
C33 C34 1.378(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.478(7) . ?
C35 S3 1.833(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.331(7) . ?
C36 O15 1.382(6) . ?
C37 C38 1.415(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.335(8) . ?
C38 H38 0.9300 . ?
C39 O15 1.374(7) . ?
C39 H39 0.9300 . ?
C45 O1 1.150(6) . ?
C45 Re1 1.902(6) . ?
C46 O2 1.160(5) . ?
C46 Re1 1.905(5) . ?
C47 O3 1.163(6) . ?
C47 Re1 1.896(6) . ?
C48 O5 1.158(6) . ?
C48 Re2 1.921(6) . ?
C49 O6 1.170(5) . ?
C49 Re2 1.889(5) . ?
C50 O7 1.159(5) . ?
C50 Re2 1.901(5) . ?
C51 O9 1.152(5) . ?
C51 Re3 1.914(6) . ?
C52 O10 1.177(6) . ?
C52 Re3 1.888(6) . ?
C53 O11 1.159(6) . ?
C53 Re3 1.910(6) . ?
C54 O12 1.155(6) . ?
C54 Re4 1.912(6) . ?
C55 O13 1.163(6) . ?
C55 Re4 1.896(6) . ?
C56 O14 1.156(6) . ?
C56 Re4 1.906(6) . ?
N1 Re1 2.220(4) . ?
N2 Re2 2.218(4) 3_465 ?
N3 Re4 2.222(4) . ?
N4 Re3 2.212(4) 3_675 ?
Re1 S1 2.5027(14) . ?
Re1 S2 2.5049(13) . ?
Re2 N2 2.218(4) 3_465 ?
Re2 S1 2.5063(14) . ?
Re2 S2 2.5065(13) . ?
Re3 N4 2.212(4) 3_675 ?
Re3 S4 2.5006(15) . ?
Re3 S3 2.5155(14) . ?
Re4 S3 2.4948(15) . ?
Re4 S4 2.5062(15) . ?
S2 C18A 1.837(5) . ?
S4 C40A 1.850(6) . ?
C18A C19A 1.460(8) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19A C20A 1.335(8) . ?
C19A O8A 1.349(8) . ?
O8A C22A 1.422(10) . ?
C20A C21A 1.394(10) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.350(11) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C40A C41A 1.449(9) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C41A C42A 1.327(10) . ?
C41A O16A 1.386(10) . ?
O16A C44A 1.372(10) . ?
C42A C43A 1.451(15) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.357(16) . ?
C43A H43A 0.9300 . ?
C44A H44A 0.9300 . ?
C19B C20B 1.369(17) . ?
C19B O8B 1.374(17) . ?
O8B C22B 1.368(18) . ?
C20B C21B 1.383(18) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.361(18) . ?
C21B H21B 0.9300 . ?
C22B H22B 0.9300 . ?
C41B O16B 1.369(19) . ?
C41B C42B 1.368(19) . ?
O16B C44B 1.378(18) . ?
C42B C43B 1.360(18) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.380(19) . ?
C43B H43B 0.9300 . ?
C44B H44B 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 C6 -177.0(5) . . . . ?
C7 C1 C2 C3 1.7(8) . . . . ?
C6 C2 C3 C4 -0.6(7) . . . . ?
C1 C2 C3 C4 -179.3(5) . . . . ?
C2 C3 C4 N1 0.7(8) . . . . ?
N1 C5 C6 C2 0.6(7) . . . . ?
C3 C2 C6 C5 0.0(7) . . . . ?
C1 C2 C6 C5 178.7(4) . . . . ?
C2 C1 C7 C8 178.7(5) . . . . ?
C1 C7 C8 C12 174.5(5) . . . . ?
C1 C7 C8 C9 -7.7(8) . . . . ?
C12 C8 C9 C10 -2.2(8) . . . . ?
C7 C8 C9 C10 179.9(5) . . . . ?
C8 C9 C10 N2 1.3(9) . . . . ?
C9 C8 C12 C11 1.6(7) . . . . ?
C7 C8 C12 C11 179.6(5) . . . . ?
N2 C11 C12 C8 -0.1(8) . . . . ?
S1 C13 C14 C15 119.1(7) . . . . ?
S1 C13 C14 O4 -64.5(6) . . . . ?
O4 C14 C15 C16 -0.8(8) . . . . ?
C13 C14 C15 C16 175.6(6) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C15 C16 C17 O4 -0.7(10) . . . . ?
C27 C23 C24 N3 -2.1(8) . . . . ?
N3 C25 C26 C27 -2.3(7) . . . . ?
C24 C23 C27 C26 0.1(7) . . . . ?
C24 C23 C27 C28 179.9(4) . . . . ?
C25 C26 C27 C23 1.9(7) . . . . ?
C25 C26 C27 C28 -177.8(4) . . . . ?
C23 C27 C28 C29 174.1(5) . . . . ?
C26 C27 C28 C29 -6.2(8) . . . . ?
C27 C28 C29 C30 -178.8(5) . . . . ?
C28 C29 C30 C31 12.4(8) . . . . ?
C28 C29 C30 C34 -166.0(5) . . . . ?
C34 C30 C31 C32 -0.3(7) . . . . ?
C29 C30 C31 C32 -178.8(4) . . . . ?
C30 C31 C32 N4 0.2(8) . . . . ?
N4 C33 C34 C30 -1.7(8) . . . . ?
C31 C30 C34 C33 1.0(8) . . . . ?
C29 C30 C34 C33 179.5(5) . . . . ?
S3 C35 C36 C37 115.1(6) . . . . ?
S3 C35 C36 O15 -68.5(6) . . . . ?
O15 C36 C37 C38 0.7(6) . . . . ?
C35 C36 C37 C38 177.3(6) . . . . ?
C36 C37 C38 C39 -0.4(7) . . . . ?
C37 C38 C39 O15 -0.1(7) . . . . ?
C6 C5 N1 C4 -0.5(7) . . . . ?
C6 C5 N1 Re1 -179.6(3) . . . . ?
C3 C4 N1 C5 -0.1(7) . . . . ?
C3 C4 N1 Re1 178.9(4) . . . . ?
C9 C10 N2 C11 0.2(7) . . . . ?
C9 C10 N2 Re2 -175.1(4) . . . 3_465 ?
C12 C11 N2 C10 -0.8(7) . . . . ?
C12 C11 N2 Re2 174.4(4) . . . 3_465 ?
C23 C24 N3 C25 1.8(7) . . . . ?
C23 C24 N3 Re4 -178.8(4) . . . . ?
C26 C25 N3 C24 0.3(7) . . . . ?
C26 C25 N3 Re4 -179.1(4) . . . . ?
C34 C33 N4 C32 1.5(7) . . . . ?
C34 C33 N4 Re3 177.1(4) . . . 3_675 ?
C31 C32 N4 C33 -0.8(7) . . . . ?
C31 C32 N4 Re3 -176.4(4) . . . 3_675 ?
C16 C17 O4 C14 0.3(10) . . . . ?
C15 C14 O4 C17 0.4(8) . . . . ?
C13 C14 O4 C17 -176.8(6) . . . . ?
C38 C39 O15 C36 0.5(7) . . . . ?
C37 C36 O15 C39 -0.8(6) . . . . ?
C35 C36 O15 C39 -178.0(5) . . . . ?
O3 C47 Re1 C45 -177(100) . . . . ?
O3 C47 Re1 C46 -88(39) . . . . ?
O3 C47 Re1 N1 90(39) . . . . ?
O3 C47 Re1 S1 7(39) . . . . ?
O3 C47 Re1 S2 33(39) . . . . ?
O1 C45 Re1 C47 55(12) . . . . ?
O1 C45 Re1 C46 -36(12) . . . . ?
O1 C45 Re1 N1 147(12) . . . . ?
O1 C45 Re1 S1 176(100) . . . . ?
O1 C45 Re1 S2 -128(12) . . . . ?
O2 C46 Re1 C47 -159(100) . . . . ?
O2 C46 Re1 C45 -70(24) . . . . ?
O2 C46 Re1 N1 48(26) . . . . ?
O2 C46 Re1 S1 107(24) . . . . ?
O2 C46 Re1 S2 27(24) . . . . ?
C5 N1 Re1 C47 138.9(4) . . . . ?
C4 N1 Re1 C47 -40.1(4) . . . . ?
C5 N1 Re1 C45 50.2(4) . . . . ?
C4 N1 Re1 C45 -128.8(4) . . . . ?
C5 N1 Re1 C46 -68(3) . . . . ?
C4 N1 Re1 C46 113(3) . . . . ?
C5 N1 Re1 S1 -127.4(3) . . . . ?
C4 N1 Re1 S1 53.6(4) . . . . ?
C5 N1 Re1 S2 -46.8(3) . . . . ?
C4 N1 Re1 S2 134.2(4) . . . . ?
O6 C49 Re2 C50 34(25) . . . . ?
O6 C49 Re2 C48 -56(26) . . . . ?
O6 C49 Re2 N2 -150(25) . . . 3_465 ?
O6 C49 Re2 S1 152(24) . . . . ?
O6 C49 Re2 S2 127(25) . . . . ?
O7 C50 Re2 C49 120(29) . . . . ?
O7 C50 Re2 C48 -148(29) . . . . ?
O7 C50 Re2 N2 -11(31) . . . 3_465 ?
O7 C50 Re2 S1 -55(29) . . . . ?
O7 C50 Re2 S2 25(29) . . . . ?
O5 C48 Re2 C49 126(22) . . . . ?
O5 C48 Re2 C50 36(22) . . . . ?
O5 C48 Re2 N2 -141(22) . . . 3_465 ?
O5 C48 Re2 S1 -57(22) . . . . ?
O5 C48 Re2 S2 -77(22) . . . . ?
O10 C52 Re3 C53 -122(11) . . . . ?
O10 C52 Re3 C51 -33(11) . . . . ?
O10 C52 Re3 N4 60(11) . . . 3_675 ?
O10 C52 Re3 S4 145(11) . . . . ?
O10 C52 Re3 S3 100(11) . . . . ?
O11 C53 Re3 C52 -33(39) . . . . ?
O11 C53 Re3 C51 -124(39) . . . . ?
O11 C53 Re3 N4 80(39) . . . 3_675 ?
O11 C53 Re3 S4 61(39) . . . . ?
O11 C53 Re3 S3 141(39) . . . . ?
O9 C51 Re3 C52 -92(33) . . . . ?
O9 C51 Re3 C53 -1(33) . . . . ?
O9 C51 Re3 N4 178(100) . . . 3_675 ?
O9 C51 Re3 S4 112(33) . . . . ?
O9 C51 Re3 S3 94(33) . . . . ?
O13 C55 Re4 C56 -126(9) . . . . ?
O13 C55 Re4 C54 -37(9) . . . . ?
O13 C55 Re4 N3 144(9) . . . . ?
O13 C55 Re4 S3 75(10) . . . . ?
O13 C55 Re4 S4 58(9) . . . . ?
O14 C56 Re4 C55 -31(12) . . . . ?
O14 C56 Re4 C54 -121(12) . . . . ?
O14 C56 Re4 N3 63(12) . . . . ?
O14 C56 Re4 S3 145(12) . . . . ?
O14 C56 Re4 S4 79(12) . . . . ?
O12 C54 Re4 C55 -126(18) . . . . ?
O12 C54 Re4 C56 -34(18) . . . . ?
O12 C54 Re4 N3 48(19) . . . . ?
O12 C54 Re4 S3 64(18) . . . . ?
O12 C54 Re4 S4 144(18) . . . . ?
C24 N3 Re4 C55 -45.6(4) . . . . ?
C25 N3 Re4 C55 133.8(4) . . . . ?
C24 N3 Re4 C56 -137.6(4) . . . . ?
C25 N3 Re4 C56 41.8(4) . . . . ?
C24 N3 Re4 C54 140(3) . . . . ?
C25 N3 Re4 C54 -40(3) . . . . ?
C24 N3 Re4 S3 124.2(4) . . . . ?
C25 N3 Re4 S3 -56.4(3) . . . . ?
C24 N3 Re4 S4 43.6(4) . . . . ?
C25 N3 Re4 S4 -137.0(3) . . . . ?
C14 C13 S1 Re1 173.0(4) . . . . ?
C14 C13 S1 Re2 -81.5(4) . . . . ?
C47 Re1 S1 C13 -53.8(2) . . . . ?
C45 Re1 S1 C13 -173.7(19) . . . . ?
C46 Re1 S1 C13 38.2(2) . . . . ?
N1 Re1 S1 C13 -144.9(2) . . . . ?
S2 Re1 S1 C13 129.12(18) . . . . ?
C47 Re1 S1 Re2 -168.50(14) . . . . ?
C45 Re1 S1 Re2 71.6(19) . . . . ?
C46 Re1 S1 Re2 -76.48(15) . . . . ?
N1 Re1 S1 Re2 100.38(10) . . . . ?
S2 Re1 S1 Re2 14.42(4) . . . . ?
C49 Re2 S1 C13 -150.9(14) . . . . ?
C50 Re2 S1 C13 -32.3(2) . . . . ?
C48 Re2 S1 C13 57.8(2) . . . . ?
N2 Re2 S1 C13 151.3(2) 3_465 . . . ?
S2 Re2 S1 C13 -124.79(18) . . . . ?
C49 Re2 S1 Re1 -40.5(14) . . . . ?
C50 Re2 S1 Re1 78.06(15) . . . . ?
C48 Re2 S1 Re1 168.18(15) . . . . ?
N2 Re2 S1 Re1 -98.30(11) 3_465 . . . ?
S2 Re2 S1 Re1 -14.41(4) . . . . ?
C47 Re1 S2 C18A -152.6(13) . . . . ?
C45 Re1 S2 C18A 57.3(2) . . . . ?
C46 Re1 S2 C18A -31.8(2) . . . . ?
N1 Re1 S2 C18A 149.5(2) . . . . ?
S1 Re1 S2 C18A -126.91(18) . . . . ?
C47 Re1 S2 Re2 -40.1(13) . . . . ?
C45 Re1 S2 Re2 169.75(15) . . . . ?
C46 Re1 S2 Re2 80.67(15) . . . . ?
N1 Re1 S2 Re2 -98.05(10) . . . . ?
S1 Re1 S2 Re2 -14.42(4) . . . . ?
C49 Re2 S2 C18A -55.0(2) . . . . ?
C50 Re2 S2 C18A 35.7(2) . . . . ?
C48 Re2 S2 C18A 148.3(12) . . . . ?
N2 Re2 S2 C18A -147.4(2) 3_465 . . . ?
S1 Re2 S2 C18A 127.61(18) . . . . ?
C49 Re2 S2 Re1 -168.19(14) . . . . ?
C50 Re2 S2 Re1 -77.49(14) . . . . ?
C48 Re2 S2 Re1 35.1(12) . . . . ?
N2 Re2 S2 Re1 99.43(11) 3_465 . . . ?
S1 Re2 S2 Re1 14.40(4) . . . . ?
C36 C35 S3 Re4 -63.0(4) . . . . ?
C36 C35 S3 Re3 -170.3(4) . . . . ?
C55 Re4 S3 C35 -141.4(9) . . . . ?
C56 Re4 S3 C35 59.7(2) . . . . ?
C54 Re4 S3 C35 -29.9(3) . . . . ?
N3 Re4 S3 C35 148.9(2) . . . . ?
S4 Re4 S3 C35 -124.26(19) . . . . ?
C55 Re4 S3 Re3 -28.2(9) . . . . ?
C56 Re4 S3 Re3 173.01(15) . . . . ?
C54 Re4 S3 Re3 83.42(18) . . . . ?
N3 Re4 S3 Re3 -97.79(11) . . . . ?
S4 Re4 S3 Re3 -10.98(4) . . . . ?
C52 Re3 S3 C35 171.7(12) . . . . ?
C53 Re3 S3 C35 34.2(2) . . . . ?
C51 Re3 S3 C35 -55.6(2) . . . . ?
N4 Re3 S3 C35 -148.2(2) 3_675 . . . ?
S4 Re3 S3 C35 126.24(19) . . . . ?
C52 Re3 S3 Re4 56.5(12) . . . . ?
C53 Re3 S3 Re4 -81.04(16) . . . . ?
C51 Re3 S3 Re4 -170.80(15) . . . . ?
N4 Re3 S3 Re4 96.60(11) 3_675 . . . ?
S4 Re3 S3 Re4 11.01(4) . . . . ?
C52 Re3 S4 C40A 66.4(3) . . . . ?
C53 Re3 S4 C40A -25.0(3) . . . . ?
C51 Re3 S4 C40A -137.6(15) . . . . ?
N4 Re3 S4 C40A 155.9(3) 3_675 . . . ?
S3 Re3 S4 C40A -119.3(2) . . . . ?
C52 Re3 S4 Re4 174.67(16) . . . . ?
C53 Re3 S4 Re4 83.32(17) . . . . ?
C51 Re3 S4 Re4 -29.3(15) . . . . ?
N4 Re3 S4 Re4 -95.83(11) 3_675 . . . ?
S3 Re3 S4 Re4 -10.97(4) . . . . ?
C55 Re4 S4 C40A -58.7(3) . . . . ?
C56 Re4 S4 C40A -169(2) . . . . ?
C54 Re4 S4 C40A 31.3(3) . . . . ?
N3 Re4 S4 C40A -153.0(2) . . . . ?
S3 Re4 S4 C40A 124.4(2) . . . . ?
C55 Re4 S4 Re3 -172.14(17) . . . . ?
C56 Re4 S4 Re3 78(2) . . . . ?
C54 Re4 S4 Re3 -82.12(17) . . . . ?
N3 Re4 S4 Re3 93.60(10) . . . . ?
S3 Re4 S4 Re3 11.05(4) . . . . ?
Re1 S2 C18A C19A -67.3(5) . . . . ?
Re2 S2 C18A C19A -173.1(4) . . . . ?
S2 C18A C19A C20A -58.9(8) . . . . ?
S2 C18A C19A O8A 120.1(5) . . . . ?
C20A C19A O8A C22A 1.7(8) . . . . ?
C18A C19A O8A C22A -177.4(7) . . . . ?
O8A C19A C20A C21A -0.4(8) . . . . ?
C18A C19A C20A C21A 178.6(7) . . . . ?
C19A C20A C21A C22A -1.2(11) . . . . ?
C20A C21A C22A O8A 2.2(13) . . . . ?
C19A O8A C22A C21A -2.4(11) . . . . ?
Re3 S4 C40A C41A -71.4(6) . . . . ?
Re4 S4 C40A C41A -176.7(5) . . . . ?
S4 C40A C41A C42A 122.8(9) . . . . ?
S4 C40A C41A O16A -60.9(8) . . . . ?
C42A C41A O16A C44A -1.6(10) . . . . ?
C40A C41A O16A C44A -178.9(7) . . . . ?
O16A C41A C42A C43A -0.7(9) . . . . ?
C40A C41A C42A C43A 175.7(8) . . . . ?
C41A C42A C43A C44A 2.9(12) . . . . ?
C42A C43A C44A O16A -3.8(12) . . . . ?
C41A O16A C44A C43A 3.4(12) . . . . ?
C20B C19B O8B C22B 0.2(19) . . . . ?
O8B C19B C20B C21B 0(2) . . . . ?
C19B C20B C21B C22B 0(4) . . . . ?
C20B C21B C22B O8B 0(4) . . . . ?
C19B O8B C22B C21B 0(4) . . . . ?
C42B C41B O16B C44B 0(2) . . . . ?
O16B C41B C42B C43B -2(2) . . . . ?
C41B C42B C43B C44B 3(4) . . . . ?
C42B C43B C44B O16B -3(4) . . . . ?
C41B O16B C44B C43B 2(4) . . . . ?
