#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114035.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_7114035
loop_
_publ_author_name
'Baudron, Stéphane A.'
'Deluzet, André'
'Boubekeur, Kamal'
'Batail, Patrick'
_publ_section_title
;
 Jahn-Teller distortion of the open-shell 23-electron chalcogenide
 rhenium cluster cores in crystals of the series, 
{[Re₆Q₈]³⁺(X⁻)₆}³⁻ (Q = S, Se; X = Cl, CN)
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2124
_journal_page_last               2125
_journal_paper_doi               10.1039/b205241e
_journal_year                    2002
_chemical_formula_sum            'C78 H60 N6 P3 Re6 S8'
_chemical_formula_weight         2547.91
_chemical_name_common            '(PPh4)3 (Re6Se8(CN)6)'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.627(14)
_cell_angle_beta                 108.619(13)
_cell_angle_gamma                100.289(14)
_cell_formula_units_Z            2
_cell_length_a                   13.8428(17)
_cell_length_b                   15.1586(17)
_cell_length_c                   19.825(2)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     3855.2(8)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE, [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE, [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. == 1.2'
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39707
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    9.708
_exptl_absorpt_correction_T_max  0.2875
_exptl_absorpt_correction_T_min  0.1545
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2386
_exptl_crystal_size_max          0.2310
_exptl_crystal_size_mid          0.1924
_exptl_crystal_size_min          0.1733
_refine_diff_density_max         3.178
_refine_diff_density_min         -3.011
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       0.000177(19)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         13976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0353
_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)+(0.0429P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                10337
_reflns_number_total             13976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           sb200k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3855.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Re1 Re 0.87496(3) 0.01515(2) 0.007660(19) 0.01609(9) Uani 1 1 d .
Re2 Re 1.04229(3) 0.12285(2) 0.005076(19) 0.01610(9) Uani 1 1 d .
Re3 Re 1.05552(3) 0.00577(2) 0.098701(19) 0.01626(9) Uani 1 1 d .
S1 S 0.79424(19) -0.10444(16) -0.08954(13) 0.0229(5) Uani 1 1 d .
S2 S 0.97645(19) 0.13342(16) 0.10251(12) 0.0214(5) Uani 1 1 d .
S3 S 0.87121(18) 0.12086(16) -0.07949(12) 0.0202(5) Uani 1 1 d .
S4 S 0.89619(18) -0.09410(16) 0.09235(12) 0.0206(5) Uani 1 1 d .
C3 C 1.1121(7) 0.0073(6) 0.2129(6) 0.024(2) Uani 1 1 d .
C1 C 0.7359(8) 0.0357(7) 0.0244(5) 0.024(2) Uani 1 1 d .
C2 C 1.0881(8) 0.2648(7) 0.0074(5) 0.026(2) Uani 1 1 d .
N2 N 1.1153(8) 0.3401(6) 0.0100(5) 0.039(2) Uani 1 1 d .
N1 N 0.6654(7) 0.0487(7) 0.0369(5) 0.037(2) Uani 1 1 d .
N3 N 1.1348(8) 0.0059(7) 0.2721(5) 0.044(3) Uani 1 1 d .
Re4 Re 0.35858(3) 0.46445(2) 0.485540(19) 0.01666(9) Uani 1 1 d .
Re5 Re 0.48208(3) 0.43536(2) 0.415174(18) 0.01661(9) Uani 1 1 d .
Re6 Re 0.47535(3) 0.59952(2) 0.452914(19) 0.01694(9) Uani 1 1 d .
S5 S 0.40872(19) 0.43438(16) 0.60795(12) 0.0219(5) Uani 1 1 d .
S6 S 0.36414(19) 0.61923(17) 0.52185(13) 0.0239(5) Uani 1 1 d .
S7 S 0.32986(19) 0.49861(17) 0.36490(12) 0.0227(5) Uani 1 1 d .
S8 S 0.37602(19) 0.31547(16) 0.45178(13) 0.0228(5) Uani 1 1 d .
C4 C 0.1962(8) 0.4260(7) 0.4689(5) 0.028(2) Uani 1 1 d .
C5 C 0.4646(8) 0.3610(7) 0.3169(5) 0.026(2) Uani 1 1 d .
C6 C 0.4470(8) 0.7129(7) 0.3947(5) 0.025(2) Uani 1 1 d .
N6 N 0.4298(8) 0.7693(7) 0.3624(6) 0.048(3) Uani 1 1 d .
N4 N 0.1099(7) 0.4049(7) 0.4580(5) 0.041(2) Uani 1 1 d .
N5 N 0.4572(7) 0.3233(6) 0.2650(5) 0.036(2) Uani 1 1 d .
P1 P 0.9586(2) 0.43802(17) 0.18742(13) 0.0222(5) Uani 1 1 d .
C7 C 1.0512(8) 0.3671(6) 0.2193(5) 0.022(2) Uani 1 1 d .
C8 C 1.1145(8) 0.3540(7) 0.1798(5) 0.026(2) Uani 1 1 d .
H8 H 1.1082 0.3818 0.1381 0.031 Uiso 1 1 calc R
C9 C 1.1859(8) 0.3011(7) 0.2008(6) 0.030(2) Uani 1 1 d .
H9 H 1.2283 0.2936 0.1738 0.036 Uiso 1 1 calc R
C10 C 1.1960(8) 0.2587(7) 0.2617(6) 0.033(3) Uani 1 1 d .
H10 H 1.2454 0.2230 0.2761 0.040 Uiso 1 1 calc R
C11 C 1.1315(8) 0.2696(8) 0.3016(5) 0.035(3) Uani 1 1 d .
H11 H 1.1370 0.2396 0.3421 0.042 Uiso 1 1 calc R
C12 C 1.0601(8) 0.3237(7) 0.2822(5) 0.030(2) Uani 1 1 d .
H12 H 1.0183 0.3318 0.3096 0.036 Uiso 1 1 calc R
C13 C 0.8904(7) 0.4008(7) 0.0950(5) 0.024(2) Uani 1 1 d .
C14 C 0.8375(8) 0.3098(7) 0.0757(5) 0.027(2) Uani 1 1 d .
H14 H 0.8352 0.2718 0.1109 0.032 Uiso 1 1 calc R
C15 C 0.7892(8) 0.2774(7) 0.0039(6) 0.036(3) Uani 1 1 d .
H15 H 0.7528 0.2180 -0.0092 0.043 Uiso 1 1 calc R
C16 C 0.7953(8) 0.3335(8) -0.0476(5) 0.033(3) Uani 1 1 d .
H16 H 0.7637 0.3112 -0.0957 0.039 Uiso 1 1 calc R
C17 C 0.8467(9) 0.4211(8) -0.0300(6) 0.040(3) Uani 1 1 d .
H17 H 0.8496 0.4576 -0.0660 0.048 Uiso 1 1 calc R
C18 C 0.8952(8) 0.4569(7) 0.0415(6) 0.032(2) Uani 1 1 d .
H18 H 0.9300 0.5168 0.0535 0.038 Uiso 1 1 calc R
C19 C 1.0271(8) 0.5531(7) 0.1973(5) 0.026(2) Uani 1 1 d .
C20 C 0.9694(10) 0.6203(7) 0.1797(6) 0.037(3) Uani 1 1 d .
H20 H 0.8970 0.6057 0.1630 0.045 Uiso 1 1 calc R
C21 C 1.0215(11) 0.7091(8) 0.1874(6) 0.043(3) Uani 1 1 d .
H21 H 0.9835 0.7543 0.1756 0.051 Uiso 1 1 calc R
C22 C 1.1277(10) 0.7314(8) 0.2121(6) 0.040(3) Uani 1 1 d .
H22 H 1.1611 0.7914 0.2166 0.048 Uiso 1 1 calc R
C23 C 1.1858(10) 0.6661(8) 0.2304(6) 0.038(3) Uani 1 1 d .
H23 H 1.2582 0.6816 0.2479 0.046 Uiso 1 1 calc R
C24 C 1.1343(9) 0.5761(7) 0.2222(5) 0.029(2) Uani 1 1 d .
H24 H 1.1728 0.5312 0.2337 0.035 Uiso 1 1 calc R
C25 C 0.8688(8) 0.4325(7) 0.2360(6) 0.031(2) Uani 1 1 d .
C26 C 0.9080(9) 0.4531(8) 0.3115(6) 0.036(3) Uani 1 1 d .
H26 H 0.9794 0.4686 0.3355 0.043 Uiso 1 1 calc R
C27 C 0.8392(11) 0.4499(9) 0.3488(7) 0.051(3) Uani 1 1 d .
H27 H 0.8646 0.4629 0.3984 0.061 Uiso 1 1 calc R
C28 C 0.7359(11) 0.4283(10) 0.3146(8) 0.058(4) Uani 1 1 d .
H28 H 0.6912 0.4264 0.3412 0.069 Uiso 1 1 calc R
C29 C 0.6944(10) 0.4089(10) 0.2414(8) 0.059(4) Uani 1 1 d .
H29 H 0.6227 0.3952 0.2183 0.070 Uiso 1 1 calc R
C30 C 0.7631(9) 0.4105(8) 0.2032(7) 0.043(3) Uani 1 1 d .
H30 H 0.7364 0.3961 0.1537 0.052 Uiso 1 1 calc R
P2 P 0.5596(2) 0.76010(18) 0.13931(14) 0.0254(6) Uani 1 1 d .
C31 C 0.5664(8) 0.7649(7) 0.0504(5) 0.028(2) Uani 1 1 d .
C32 C 0.4812(8) 0.7809(8) -0.0039(6) 0.033(3) Uani 1 1 d .
H32 H 0.4267 0.7990 0.0070 0.040 Uiso 1 1 calc R
C33 C 0.4777(9) 0.7697(8) -0.0746(6) 0.037(3) Uani 1 1 d .
H33 H 0.4206 0.7798 -0.1113 0.045 Uiso 1 1 calc R
C34 C 0.5604(9) 0.7432(7) -0.0901(5) 0.033(3) Uani 1 1 d .
H34 H 0.5581 0.7349 -0.1374 0.040 Uiso 1 1 calc R
C35 C 0.6445(9) 0.7295(7) -0.0361(6) 0.033(3) Uani 1 1 d .
H35 H 0.7000 0.7137 -0.0472 0.040 Uiso 1 1 calc R
C36 C 0.6495(8) 0.7385(7) 0.0352(6) 0.029(2) Uani 1 1 d .
H36 H 0.7063 0.7273 0.0715 0.035 Uiso 1 1 calc R
C37 C 0.6876(9) 0.7683(7) 0.2023(5) 0.031(2) Uani 1 1 d .
C38 C 0.7583(9) 0.8512(8) 0.2167(6) 0.037(3) Uani 1 1 d .
H38 H 0.7378 0.9013 0.1955 0.044 Uiso 1 1 calc R
C40 C 0.8913(10) 0.7846(10) 0.2940(7) 0.054(4) Uani 1 1 d .
H40 H 0.9599 0.7897 0.3236 0.065 Uiso 1 1 calc R
C39 C 0.8598(10) 0.8577(9) 0.2630(6) 0.045(3) Uani 1 1 d .
H39 H 0.9066 0.9127 0.2730 0.054 Uiso 1 1 calc R
C41 C 0.8219(11) 0.7028(11) 0.2816(7) 0.057(4) Uani 1 1 d .
H41 H 0.8430 0.6540 0.3048 0.069 Uiso 1 1 calc R
C42 C 0.7188(9) 0.6932(8) 0.2337(6) 0.042(3) Uani 1 1 d .
H42 H 0.6728 0.6377 0.2234 0.051 Uiso 1 1 calc R
C43 C 0.4817(8) 0.6515(7) 0.1401(5) 0.027(2) Uani 1 1 d .
C44 C 0.4411(10) 0.5924(8) 0.0790(6) 0.040(3) Uani 1 1 d .
H44 H 0.4529 0.6093 0.0374 0.048 Uiso 1 1 calc R
C46 C 0.3683(11) 0.4813(9) 0.1406(8) 0.054(4) Uani 1 1 d .
H46 H 0.3295 0.4245 0.1407 0.065 Uiso 1 1 calc R
C45 C 0.3820(11) 0.5068(8) 0.0780(7) 0.050(3) Uani 1 1 d .
H45 H 0.3527 0.4679 0.0358 0.060 Uiso 1 1 calc R
C47 C 0.4109(11) 0.5386(8) 0.2028(7) 0.051(4) Uani 1 1 d .
H47 H 0.4011 0.5200 0.2446 0.061 Uiso 1 1 calc R
C48 C 0.4688(10) 0.6245(8) 0.2043(6) 0.039(3) Uani 1 1 d .
H48 H 0.4981 0.6630 0.2467 0.047 Uiso 1 1 calc R
C49 C 0.5000(8) 0.8500(6) 0.1585(5) 0.025(2) Uani 1 1 d .
C50 C 0.5090(10) 0.9282(8) 0.1268(6) 0.040(3) Uani 1 1 d .
H50 H 0.5474 0.9357 0.0958 0.048 Uiso 1 1 calc R
C51 C 0.4603(10) 0.9966(8) 0.1411(6) 0.046(3) Uani 1 1 d .
H51 H 0.4629 1.0483 0.1177 0.055 Uiso 1 1 calc R
C52 C 0.4089(10) 0.9874(9) 0.1893(6) 0.048(3) Uani 1 1 d .
H52 H 0.3799 1.0343 0.2009 0.057 Uiso 1 1 calc R
C53 C 0.3998(10) 0.9096(9) 0.2208(7) 0.050(3) Uani 1 1 d .
H53 H 0.3615 0.9029 0.2518 0.060 Uiso 1 1 calc R
C54 C 0.4463(9) 0.8410(8) 0.2075(7) 0.042(3) Uani 1 1 d .
H54 H 0.4421 0.7893 0.2308 0.050 Uiso 1 1 calc R
P3 P 0.2599(2) 0.91265(18) 0.57692(13) 0.0242(6) Uani 1 1 d .
C55 C 0.3971(8) 0.9251(7) 0.5964(5) 0.025(2) Uani 1 1 d .
C56 C 0.4436(8) 0.8532(7) 0.6173(6) 0.031(2) Uani 1 1 d .
H56 H 0.4035 0.7988 0.6213 0.037 Uiso 1 1 calc R
C57 C 0.5494(9) 0.8616(8) 0.6324(7) 0.040(3) Uani 1 1 d .
H57 H 0.5803 0.8130 0.6475 0.048 Uiso 1 1 calc R
C58 C 0.6106(9) 0.9416(8) 0.6254(6) 0.042(3) Uani 1 1 d .
H58 H 0.6817 0.9470 0.6347 0.051 Uiso 1 1 calc R
C59 C 0.5620(10) 1.0131(9) 0.6041(7) 0.048(3) Uani 1 1 d .
H59 H 0.6019 1.0673 0.5995 0.058 Uiso 1 1 calc R
C60 C 0.4579(9) 1.0066(8) 0.5899(6) 0.036(3) Uani 1 1 d .
H60 H 0.4274 1.0557 0.5760 0.044 Uiso 1 1 calc R
C61 C 0.2272(8) 0.9019(7) 0.6570(5) 0.024(2) Uani 1 1 d .
C62 C 0.1257(9) 0.9057(8) 0.6539(6) 0.037(3) Uani 1 1 d .
H62 H 0.0760 0.9114 0.6107 0.045 Uiso 1 1 calc R
C63 C 0.0998(10) 0.9009(9) 0.7156(6) 0.042(3) Uani 1 1 d .
H63 H 0.0323 0.9027 0.7138 0.051 Uiso 1 1 calc R
C64 C 0.1732(10) 0.8936(8) 0.7793(6) 0.042(3) Uani 1 1 d .
H64 H 0.1547 0.8892 0.8204 0.051 Uiso 1 1 calc R
C65 C 0.2746(10) 0.8927(9) 0.7832(7) 0.049(3) Uani 1 1 d .
H65 H 0.3250 0.8905 0.8270 0.058 Uiso 1 1 calc R
C66 C 0.3004(9) 0.8951(8) 0.7212(6) 0.037(3) Uani 1 1 d .
H66 H 0.3677 0.8920 0.7231 0.045 Uiso 1 1 calc R
C67 C 0.2192(8) 1.0119(7) 0.5404(5) 0.029(2) Uani 1 1 d .
C68 C 0.1773(8) 1.0145(7) 0.4676(6) 0.031(2) Uani 1 1 d .
H68 H 0.1661 0.9632 0.4362 0.037 Uiso 1 1 calc R
C69 C 0.1518(9) 1.0927(8) 0.4412(6) 0.040(3) Uani 1 1 d .
H69 H 0.1233 1.0941 0.3921 0.048 Uiso 1 1 calc R
C70 C 0.1682(10) 1.1686(8) 0.4869(7) 0.045(3) Uani 1 1 d .
H70 H 0.1491 1.2208 0.4689 0.054 Uiso 1 1 calc R
C71 C 0.2130(13) 1.1673(9) 0.5595(7) 0.062(4) Uani 1 1 d .
H71 H 0.2266 1.2194 0.5906 0.074 Uiso 1 1 calc R
C72 C 0.2376(12) 1.0885(8) 0.5861(6) 0.052(4) Uani 1 1 d .
H72 H 0.2668 1.0874 0.6353 0.062 Uiso 1 1 calc R
C73 C 0.1983(8) 0.8153(7) 0.5138(5) 0.026(2) Uani 1 1 d .
C74 C 0.2364(8) 0.8022(7) 0.4584(6) 0.032(3) Uani 1 1 d .
H74 H 0.2933 0.8430 0.4557 0.039 Uiso 1 1 calc R
C75 C 0.1906(9) 0.7293(8) 0.4077(6) 0.039(3) Uani 1 1 d .
H75 H 0.2173 0.7209 0.3709 0.047 Uiso 1 1 calc R
C76 C 0.1057(10) 0.6684(9) 0.4104(7) 0.046(3) Uani 1 1 d .
H76 H 0.0738 0.6199 0.3751 0.055 Uiso 1 1 calc R
C77 C 0.0691(11) 0.6805(9) 0.4659(7) 0.054(4) Uani 1 1 d .
H77 H 0.0132 0.6384 0.4687 0.065 Uiso 1 1 calc R
C78 C 0.1120(9) 0.7520(8) 0.5167(6) 0.039(3) Uani 1 1 d .
H78 H 0.0847 0.7594 0.5533 0.046 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'
N N 0.0061 0.0033 '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'
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
C1 Re1 S4 91.2(2) . .
C1 Re1 S3 95.3(2) . .
S4 Re1 S3 173.44(7) . .
C1 Re1 S2 90.4(3) . .
S4 Re1 S2 90.02(8) . .
S3 Re1 S2 90.24(8) . .
C1 Re1 S1 97.0(3) . .
S4 Re1 S1 90.24(8) . .
S3 Re1 S1 88.66(8) . .
S2 Re1 S1 172.65(7) . .
C1 Re1 Re2 135.9(3) . 2_755
S4 Re1 Re2 57.20(5) . 2_755
S3 Re1 Re2 117.07(5) . 2_755
S2 Re1 Re2 116.85(5) . 2_755
S1 Re1 Re2 57.58(6) . 2_755
C1 Re1 Re2 133.9(3) . .
S4 Re1 Re2 117.43(6) . .
S3 Re1 Re2 57.65(6) . .
S2 Re1 Re2 56.90(5) . .
S1 Re1 Re2 116.75(6) . .
Re2 Re1 Re2 89.986(19) 2_755 .
C1 Re1 Re3 130.8(3) . .
S4 Re1 Re3 57.24(6) . .
S3 Re1 Re3 117.85(6) . .
S2 Re1 Re3 56.87(5) . .
S1 Re1 Re3 117.57(6) . .
Re2 Re1 Re3 60.04(2) 2_755 .
Re2 Re1 Re3 60.242(18) . .
C1 Re1 Re3 138.7(3) . 2_755
S4 Re1 Re3 117.41(5) . 2_755
S3 Re1 Re3 56.85(5) . 2_755
S2 Re1 Re3 116.80(5) . 2_755
S1 Re1 Re3 56.84(5) . 2_755
Re2 Re1 Re3 60.242(16) 2_755 2_755
Re2 Re1 Re3 59.936(18) . 2_755
Re3 Re1 Re3 90.413(19) . 2_755
C1 Re1 Re1 175.9(3) . 2_755
S4 Re1 Re1 86.74(5) . 2_755
S3 Re1 Re1 86.73(5) . 2_755
S2 Re1 Re1 86.14(5) . 2_755
S1 Re1 Re1 86.55(6) . 2_755
Re2 Re1 Re1 45.039(15) 2_755 2_755
Re2 Re1 Re1 44.948(13) . 2_755
Re3 Re1 Re1 45.252(13) . 2_755
Re3 Re1 Re1 45.161(14) 2_755 2_755
C2 Re2 S2 94.3(2) . .
C2 Re2 S4 92.2(2) . 2_755
S2 Re2 S4 173.51(8) . 2_755
C2 Re2 S1 95.2(3) . 2_755
S2 Re2 S1 88.80(8) . 2_755
S4 Re2 S1 90.18(8) 2_755 2_755
C2 Re2 S3 92.1(3) . .
S2 Re2 S3 90.34(8) . .
S4 Re2 S3 89.86(8) 2_755 .
S1 Re2 S3 172.70(8) 2_755 .
C2 Re2 Re1 135.3(3) . 2_755
S2 Re2 Re1 117.10(6) . 2_755
S4 Re2 Re1 57.28(5) 2_755 2_755
S1 Re2 Re1 57.42(6) 2_755 2_755
S3 Re2 Re1 116.91(6) . 2_755
C2 Re2 Re1 134.6(3) . .
S2 Re2 Re1 57.61(6) . .
S4 Re2 Re1 117.47(6) 2_755 .
S1 Re2 Re1 116.71(6) 2_755 .
S3 Re2 Re1 57.09(5) . .
Re1 Re2 Re1 90.014(18) 2_755 .
C2 Re2 Re3 132.9(3) . 2_755
S2 Re2 Re3 117.79(7) . 2_755
S4 Re2 Re3 57.30(6) 2_755 2_755
S1 Re2 Re3 117.53(6) 2_755 2_755
S3 Re2 Re3 56.79(6) . 2_755
Re1 Re2 Re3 60.165(18) 2_755 2_755
Re1 Re2 Re3 60.217(18) . 2_755
C2 Re2 Re3 136.7(3) . .
S2 Re2 Re3 56.98(5) . .
S4 Re2 Re3 117.39(5) 2_755 .
S1 Re2 Re3 56.75(6) 2_755 .
S3 Re2 Re3 117.03(6) . .
Re1 Re2 Re3 60.141(15) 2_755 .
Re1 Re2 Re3 59.986(17) . .
Re3 Re2 Re3 90.427(19) 2_755 .
C2 Re2 Re2 178.1(3) . 2_755
S2 Re2 Re2 86.72(6) . 2_755
S4 Re2 Re2 86.82(6) 2_755 2_755
S1 Re2 Re2 86.42(6) 2_755 2_755
S3 Re2 Re2 86.29(6) . 2_755
Re1 Re2 Re2 45.052(13) 2_755 2_755
Re1 Re2 Re2 44.961(14) . 2_755
Re3 Re2 Re2 45.324(15) 2_755 2_755
Re3 Re2 Re2 45.103(15) . 2_755
C3 Re3 S3 93.2(2) . 2_755
C3 Re3 S2 93.7(2) . .
S3 Re3 S2 173.02(8) 2_755 .
C3 Re3 S1 96.5(3) . 2_755
S3 Re3 S1 89.29(8) 2_755 2_755
S2 Re3 S1 89.25(8) . 2_755
C3 Re3 S4 90.5(3) . .
S3 Re3 S4 90.30(8) 2_755 .
S2 Re3 S4 90.33(8) . .
S1 Re3 S4 173.06(8) 2_755 .
C3 Re3 Re2 132.7(3) . 2_755
S3 Re3 Re2 57.73(6) 2_755 2_755
S2 Re3 Re2 117.24(6) . 2_755
S1 Re3 Re2 117.27(6) 2_755 2_755
S4 Re3 Re2 57.05(6) . 2_755
C3 Re3 Re1 132.9(2) . .
S3 Re3 Re1 117.47(6) 2_755 .
S2 Re3 Re1 57.51(6) . .
S1 Re3 Re1 117.27(6) 2_755 .
S4 Re3 Re1 57.06(5) . .
Re2 Re3 Re1 59.794(19) 2_755 .
C3 Re3 Re1 137.4(2) . 2_755
S3 Re3 Re1 57.23(5) 2_755 2_755
S2 Re3 Re1 116.51(5) . 2_755
S1 Re3 Re1 57.45(6) 2_755 2_755
S4 Re3 Re1 116.85(6) . 2_755
Re2 Re3 Re1 59.846(17) 2_755 2_755
Re1 Re3 Re1 89.587(19) . 2_755
C3 Re3 Re2 137.6(3) . .
S3 Re3 Re2 116.82(5) 2_755 .
S2 Re3 Re2 56.91(5) . .
S1 Re3 Re2 57.53(6) 2_755 .
S4 Re3 Re2 116.79(6) . .
Re2 Re3 Re2 89.573(19) 2_755 .
Re1 Re3 Re2 59.772(18) . .
Re1 Re3 Re2 59.616(15) 2_755 .
C3 Re3 Re3 176.8(3) . 2_755
S3 Re3 Re3 86.74(6) 2_755 2_755
S2 Re3 Re3 86.36(6) . 2_755
S1 Re3 Re3 86.75(6) 2_755 2_755
S4 Re3 Re3 86.31(6) . 2_755
Re2 Re3 Re3 44.895(15) 2_755 2_755
Re1 Re3 Re3 44.838(14) . 2_755
Re1 Re3 Re3 44.749(13) 2_755 2_755
Re2 Re3 Re3 44.678(15) . 2_755
Re3 S1 Re1 65.71(7) 2_755 .
Re3 S1 Re2 65.71(6) 2_755 2_755
Re1 S1 Re2 65.00(7) . 2_755
Re2 S2 Re3 66.10(5) . .
Re2 S2 Re1 65.48(6) . .
Re3 S2 Re1 65.61(6) . .
Re3 S3 Re1 65.92(6) 2_755 .
Re3 S3 Re2 65.47(6) 2_755 .
Re1 S3 Re2 65.25(6) . .
Re2 S4 Re1 65.53(5) 2_755 .
Re2 S4 Re3 65.64(6) 2_755 .
Re1 S4 Re3 65.70(6) . .
N3 C3 Re3 175.3(9) . .
N1 C1 Re1 176.2(9) . .
N2 C2 Re2 177.9(10) . .
C4 Re4 S5 93.7(3) . .
C4 Re4 S7 93.0(3) . .
S5 Re4 S7 173.24(8) . .
C4 Re4 S8 94.4(3) . .
S5 Re4 S8 89.30(8) . .
S7 Re4 S8 89.79(8) . .
C4 Re4 S6 92.8(3) . .
S5 Re4 S6 90.19(8) . .
S7 Re4 S6 89.88(8) . .
S8 Re4 S6 172.80(8) . .
C4 Re4 Re5 135.9(3) . .
S5 Re4 Re5 116.68(5) . .
S7 Re4 Re5 57.50(5) . .
S8 Re4 Re5 57.48(5) . .
S6 Re4 Re5 116.66(6) . .
C4 Re4 Re5 135.0(3) . 2_666
S5 Re4 Re5 57.69(6) . 2_666
S7 Re4 Re5 117.07(7) . 2_666
S8 Re4 Re5 116.77(6) . 2_666
S6 Re4 Re5 57.28(6) . 2_666
Re5 Re4 Re5 89.073(19) . 2_666
C4 Re4 Re6 136.2(3) . 2_666
S5 Re4 Re6 57.16(5) . 2_666
S7 Re4 Re6 117.02(6) . 2_666
S8 Re4 Re6 57.29(6) . 2_666
S6 Re4 Re6 116.76(7) . 2_666
Re5 Re4 Re6 59.546(15) . 2_666
Re5 Re4 Re6 59.524(17) 2_666 2_666
C4 Re4 Re6 134.5(3) . .
S5 Re4 Re6 117.17(6) . .
S7 Re4 Re6 57.58(7) . .
S8 Re4 Re6 116.97(5) . .
S6 Re4 Re6 57.18(5) . .
Re5 Re4 Re6 59.527(16) . .
Re5 Re4 Re6 59.528(18) 2_666 .
Re6 Re4 Re6 89.308(19) 2_666 .
C4 Re4 Re4 179.1(3) . 2_666
S5 Re4 Re4 86.55(6) . 2_666
S7 Re4 Re4 86.70(6) . 2_666
S8 Re4 Re4 86.50(6) . 2_666
S6 Re4 Re4 86.30(6) . 2_666
Re5 Re4 Re4 44.545(15) . 2_666
Re5 Re4 Re4 44.527(15) 2_666 2_666
Re6 Re4 Re4 44.660(13) 2_666 2_666
Re6 Re4 Re4 44.648(15) . 2_666
C5 Re5 S6 92.4(3) . 2_666
C5 Re5 S7 94.1(3) . .
S6 Re5 S7 173.55(8) 2_666 .
C5 Re5 S8 94.1(3) . .
S6 Re5 S8 90.18(8) 2_666 .
S7 Re5 S8 89.00(8) . .
C5 Re5 S5 92.8(3) . 2_666
S6 Re5 S5 89.38(8) 2_666 2_666
S7 Re5 S5 90.66(8) . 2_666
S8 Re5 S5 173.11(8) . 2_666
C5 Re5 Re6 134.9(2) . .
S6 Re5 Re6 117.36(7) 2_666 .
S7 Re5 Re6 57.68(7) . .
S8 Re5 Re6 117.27(5) . .
S5 Re5 Re6 57.16(5) 2_666 .
C5 Re5 Re6 134.9(2) . 2_666
S6 Re5 Re6 57.42(5) 2_666 2_666
S7 Re5 Re6 117.08(5) . 2_666
S8 Re5 Re6 57.43(6) . 2_666
S5 Re5 Re6 116.93(6) 2_666 2_666
Re6 Re5 Re6 90.24(2) . 2_666
C5 Re5 Re4 135.7(3) . .
S6 Re5 Re4 117.72(5) 2_666 .
S7 Re5 Re4 56.78(5) . .
S8 Re5 Re4 56.96(5) . .
S5 Re5 Re4 117.47(5) 2_666 .
Re6 Re5 Re4 60.351(17) . .
Re6 Re5 Re4 60.331(16) 2_666 .
C5 Re5 Re4 133.4(3) . 2_666
S6 Re5 Re4 57.07(6) 2_666 2_666
S7 Re5 Re4 117.96(7) . 2_666
S8 Re5 Re4 117.73(6) . 2_666
S5 Re5 Re4 56.65(6) 2_666 2_666
Re6 Re5 Re4 60.326(19) . 2_666
Re6 Re5 Re4 60.335(18) 2_666 2_666
Re4 Re5 Re4 90.927(19) . 2_666
C5 Re5 Re5 178.8(3) . 2_666
S6 Re5 Re5 86.79(6) 2_666 2_666
S7 Re5 Re5 86.78(6) . 2_666
S8 Re5 Re5 86.74(6) . 2_666
S5 Re5 Re5 86.37(6) 2_666 2_666
Re6 Re5 Re5 45.123(15) . 2_666
Re6 Re5 Re5 45.113(13) 2_666 2_666
Re4 Re5 Re5 45.473(14) . 2_666
Re4 Re5 Re5 45.454(15) 2_666 2_666
C6 Re6 S5 91.6(2) . 2_666
C6 Re6 S6 95.0(2) . .
S5 Re6 S6 173.36(8) 2_666 .
C6 Re6 S8 94.5(3) . 2_666
S5 Re6 S8 88.82(8) 2_666 2_666
S6 Re6 S8 90.30(8) . 2_666
C6 Re6 S7 92.4(3) . .
S5 Re6 S7 90.93(8) 2_666 .
S6 Re6 S7 89.15(8) . .
S8 Re6 S7 173.13(8) 2_666 .
C6 Re6 Re5 133.1(3) . .
S5 Re6 Re5 57.81(6) 2_666 .
S6 Re6 Re5 117.08(6) . .
S8 Re6 Re5 117.04(6) 2_666 .
S7 Re6 Re5 57.44(6) . .
C6 Re6 Re5 137.2(3) . 2_666
S5 Re6 Re5 116.86(6) 2_666 2_666
S6 Re6 Re5 57.46(6) . 2_666
S8 Re6 Re5 57.59(5) 2_666 2_666
S7 Re6 Re5 116.72(6) . 2_666
Re5 Re6 Re5 89.76(2) . 2_666
C6 Re6 Re4 134.2(3) . 2_666
S5 Re6 Re4 56.77(6) 2_666 2_666
S6 Re6 Re4 117.55(6) . 2_666
S8 Re6 Re4 56.93(5) 2_666 2_666
S7 Re6 Re4 117.55(6) . 2_666
Re5 Re6 Re4 60.15(2) . 2_666
Re5 Re6 Re4 60.123(17) 2_666 2_666
C6 Re6 Re4 135.0(3) . .
S5 Re6 Re4 117.88(6) 2_666 .
S6 Re6 Re4 57.01(6) . .
S8 Re6 Re4 117.69(6) 2_666 .
S7 Re6 Re4 56.63(5) . .
Re5 Re6 Re4 60.121(16) . .
Re5 Re6 Re4 60.137(19) 2_666 .
Re4 Re6 Re4 90.692(19) 2_666 .
C6 Re6 Re6 177.9(2) . 2_666
S5 Re6 Re6 86.73(6) 2_666 2_666
S6 Re6 Re6 86.65(6) . 2_666
S8 Re6 Re6 86.71(6) 2_666 2_666
S7 Re6 Re6 86.42(6) . 2_666
Re5 Re6 Re6 44.887(13) . 2_666
Re5 Re6 Re6 44.877(14) 2_666 2_666
Re4 Re6 Re6 45.352(15) 2_666 2_666
Re4 Re6 Re6 45.340(14) . 2_666
Re4 S5 Re6 66.07(5) . 2_666
Re4 S5 Re5 65.67(6) . 2_666
Re6 S5 Re5 65.04(5) 2_666 2_666
Re4 S6 Re6 65.81(6) . .
Re4 S6 Re5 65.65(6) . 2_666
Re6 S6 Re5 65.12(6) . 2_666
Re4 S7 Re5 65.72(6) . .
Re4 S7 Re6 65.79(6) . .
Re5 S7 Re6 64.88(6) . .
Re4 S8 Re6 65.78(7) . 2_666
Re4 S8 Re5 65.56(6) . .
Re6 S8 Re5 64.98(7) 2_666 .
N4 C4 Re4 178.0(9) . .
N5 C5 Re5 178.4(10) . .
N6 C6 Re6 177.3(11) . .
C13 P1 C25 110.1(5) . .
C13 P1 C7 107.2(4) . .
C25 P1 C7 112.0(4) . .
C13 P1 C19 109.7(5) . .
C25 P1 C19 108.5(5) . .
C7 P1 C19 109.2(5) . .
C8 C7 C12 119.4(8) . .
C8 C7 P1 118.0(7) . .
C12 C7 P1 122.6(7) . .
C9 C8 C7 120.9(9) . .
C8 C9 C10 120.6(9) . .
C9 C10 C11 119.4(9) . .
C12 C11 C10 121.2(9) . .
C11 C12 C7 118.5(9) . .
C18 C13 C14 119.7(9) . .
C18 C13 P1 121.8(8) . .
C14 C13 P1 118.3(7) . .
C15 C14 C13 119.7(9) . .
C16 C15 C14 119.6(10) . .
C17 C16 C15 121.5(10) . .
C16 C17 C18 120.8(10) . .
C17 C18 C13 118.7(10) . .
C24 C19 C20 119.7(10) . .
C24 C19 P1 121.7(7) . .
C20 C19 P1 118.6(8) . .
C21 C20 C19 119.0(11) . .
C22 C21 C20 121.0(10) . .
C21 C22 C23 120.8(11) . .
C22 C23 C24 118.8(11) . .
C19 C24 C23 120.7(10) . .
C30 C25 C26 118.1(9) . .
C30 C25 P1 122.7(9) . .
C26 C25 P1 119.1(8) . .
C27 C26 C25 119.2(11) . .
C28 C27 C26 120.9(12) . .
C27 C28 C29 121.9(11) . .
C28 C29 C30 117.8(12) . .
C25 C30 C29 122.0(12) . .
C37 P2 C49 111.8(5) . .
C37 P2 C31 109.7(5) . .
C49 P2 C31 108.5(4) . .
C37 P2 C43 108.7(5) . .
C49 P2 C43 111.0(4) . .
C31 P2 C43 107.0(5) . .
C32 C31 C36 121.0(9) . .
C32 C31 P2 118.9(7) . .
C36 C31 P2 119.2(8) . .
C33 C32 C31 119.7(9) . .
C32 C33 C34 119.5(10) . .
C35 C34 C33 120.1(9) . .
C34 C35 C36 121.7(9) . .
C35 C36 C31 117.9(10) . .
C42 C37 C38 120.2(10) . .
C42 C37 P2 121.1(9) . .
C38 C37 P2 118.6(8) . .
C39 C38 C37 119.4(11) . .
C39 C40 C41 120.4(12) . .
C40 C39 C38 121.0(13) . .
C40 C41 C42 120.1(12) . .
C37 C42 C41 118.9(12) . .
C44 C43 C48 119.7(10) . .
C44 C43 P2 119.6(7) . .
C48 C43 P2 120.5(9) . .
C43 C44 C45 121.2(10) . .
C47 C46 C45 120.8(12) . .
C46 C45 C44 118.8(12) . .
C46 C47 C48 121.0(11) . .
C47 C48 C43 118.4(11) . .
C50 C49 C54 119.7(9) . .
C50 C49 P2 120.6(7) . .
C54 C49 P2 119.7(7) . .
C49 C50 C51 119.8(10) . .
C52 C51 C50 119.9(11) . .
C51 C52 C53 120.2(10) . .
C52 C53 C54 121.2(11) . .
C53 C54 C49 119.0(11) . .
C73 P3 C55 107.4(5) . .
C73 P3 C61 111.2(5) . .
C55 P3 C61 110.6(5) . .
C73 P3 C67 110.8(5) . .
C55 P3 C67 109.4(5) . .
C61 P3 C67 107.4(4) . .
C56 C55 C60 119.6(9) . .
C56 C55 P3 119.5(8) . .
C60 C55 P3 120.9(8) . .
C55 C56 C57 120.2(10) . .
C56 C57 C58 120.9(10) . .
C59 C58 C57 117.8(11) . .
C60 C59 C58 122.1(11) . .
C59 C60 C55 119.3(10) . .
C66 C61 C62 120.0(9) . .
C66 C61 P3 121.6(7) . .
C62 C61 P3 118.4(8) . .
C63 C62 C61 119.3(11) . .
C64 C63 C62 120.3(10) . .
C63 C64 C65 120.6(9) . .
C64 C65 C66 119.3(11) . .
C61 C66 C65 120.4(10) . .
C72 C67 C68 119.5(10) . .
C72 C67 P3 118.9(8) . .
C68 C67 P3 121.5(8) . .
C69 C68 C67 120.1(10) . .
C70 C69 C68 120.4(11) . .
C69 C70 C71 119.9(11) . .
C70 C71 C72 119.8(12) . .
C67 C72 C71 120.3(11) . .
C74 C73 C78 118.5(10) . .
C74 C73 P3 117.9(8) . .
C78 C73 P3 123.6(7) . .
C75 C74 C73 120.3(10) . .
C74 C75 C76 120.8(10) . .
C77 C76 C75 118.9(12) . .
C78 C77 C76 121.8(12) . .
C77 C78 C73 119.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.127(9) .
Re1 S4 2.400(2) .
Re1 S3 2.405(2) .
Re1 S2 2.414(3) .
Re1 S1 2.414(3) .
Re1 Re2 2.5970(6) 2_755
Re1 Re2 2.6011(7) .
Re1 Re3 2.6067(7) .
Re1 Re3 2.6108(5) 2_755
Re1 Re1 3.6760(8) 2_755
Re2 C2 2.126(11) .
Re2 S2 2.395(2) .
Re2 S4 2.398(2) 2_755
Re2 S1 2.419(2) 2_755
Re2 S3 2.420(2) .
Re2 Re1 2.5970(6) 2_755
Re2 Re3 2.6035(8) 2_755
Re2 Re3 2.6134(6) .
Re2 Re2 3.6751(9) 2_755
Re3 C3 2.143(10) .
Re3 S3 2.394(2) 2_755
Re3 S2 2.397(2) .
Re3 S1 2.398(2) 2_755
Re3 S4 2.405(2) .
Re3 Re2 2.6035(8) 2_755
Re3 Re1 2.6108(5) 2_755
Re3 Re3 3.7026(9) 2_755
S1 Re3 2.398(2) 2_755
S1 Re2 2.419(2) 2_755
S3 Re3 2.394(2) 2_755
S4 Re2 2.398(2) 2_755
C3 N3 1.116(12) .
C1 N1 1.128(11) .
C2 N2 1.129(13) .
Re4 C4 2.131(11) .
Re4 S5 2.391(2) .
Re4 S7 2.393(2) .
Re4 S8 2.401(2) .
Re4 S6 2.403(2) .
Re4 Re5 2.6075(5) .
Re4 Re5 2.6083(8) 2_666
Re4 Re6 2.6129(6) 2_666
Re4 Re6 2.6135(6) .
Re4 Re4 3.7179(9) 2_666
Re5 C5 2.127(10) .
Re5 S6 2.409(2) 2_666
Re5 S7 2.413(2) .
Re5 S8 2.415(2) .
Re5 S5 2.419(2) 2_666
Re5 Re6 2.5918(6) .
Re5 Re6 2.5923(6) 2_666
Re5 Re4 2.6083(8) 2_666
Re5 Re5 3.6582(9) 2_666
Re6 C6 2.138(10) .
Re6 S5 2.402(2) 2_666
Re6 S6 2.408(2) .
Re6 S8 2.411(3) 2_666
Re6 S7 2.419(3) .
Re6 Re5 2.5923(6) 2_666
Re6 Re4 2.6129(6) 2_666
Re6 Re6 3.6733(8) 2_666
S5 Re6 2.402(2) 2_666
S5 Re5 2.419(2) 2_666
S6 Re5 2.409(2) 2_666
S8 Re6 2.411(3) 2_666
C4 N4 1.127(13) .
C5 N5 1.120(12) .
C6 N6 1.106(12) .
P1 C13 1.783(10) .
P1 C25 1.793(9) .
P1 C7 1.798(9) .
P1 C19 1.800(11) .
C7 C8 1.381(12) .
C7 C12 1.418(12) .
C8 C9 1.358(13) .
C9 C10 1.373(14) .
C10 C11 1.394(15) .
C11 C12 1.368(14) .
C13 C18 1.399(13) .
C13 C14 1.414(14) .
C14 C15 1.387(15) .
C15 C16 1.373(15) .
C16 C17 1.361(16) .
C17 C18 1.395(16) .
C19 C24 1.378(15) .
C19 C20 1.393(13) .
C20 C21 1.387(17) .
C21 C22 1.365(17) .
C22 C23 1.374(16) .
C23 C24 1.399(15) .
C25 C30 1.369(16) .
C25 C26 1.418(15) .
C26 C27 1.377(15) .
C27 C28 1.34(2) .
C28 C29 1.375(19) .
C29 C30 1.391(14) .
P2 C37 1.791(12) .
P2 C49 1.799(9) .
P2 C31 1.800(10) .
P2 C43 1.804(11) .
C31 C32 1.387(15) .
C31 C36 1.395(12) .
C32 C33 1.387(14) .
C33 C34 1.394(14) .
C34 C35 1.362(15) .
C35 C36 1.393(14) .
C37 C42 1.393(14) .
C37 C38 1.403(16) .
C38 C39 1.394(16) .
C40 C39 1.364(17) .
C40 C41 1.38(2) .
C41 C42 1.417(18) .
C43 C44 1.368(15) .
C43 C48 1.410(13) .
C44 C45 1.400(16) .
C46 C47 1.370(19) .
C46 C45 1.376(16) .
C47 C48 1.395(17) .
C49 C50 1.372(14) .
C49 C54 1.397(13) .
C50 C51 1.399(15) .
C51 C52 1.360(17) .
C52 C53 1.363(18) .
C53 C54 1.374(15) .
P3 C73 1.780(11) .
P3 C55 1.787(10) .
P3 C61 1.792(9) .
P3 C67 1.802(10) .
C55 C56 1.376(13) .
C55 C60 1.401(14) .
C56 C57 1.380(15) .
C57 C58 1.389(16) .
C58 C59 1.389(16) .
C59 C60 1.362(16) .
C61 C66 1.372(14) .
C61 C62 1.398(14) .
C62 C63 1.381(13) .
C63 C64 1.369(16) .
C64 C65 1.384(16) .
C65 C66 1.385(14) .
C67 C72 1.373(15) .
C67 C68 1.379(14) .
C68 C69 1.376(14) .
C69 C70 1.369(17) .
C70 C71 1.376(18) .
C71 C72 1.382(16) .
C73 C74 1.382(13) .
C73 C78 1.410(15) .
C74 C75 1.370(16) .
C75 C76 1.377(17) .
C76 C77 1.367(16) .
C77 C78 1.353(17) .
