#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114036.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_7114036
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 (Re6S8(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                92.685(13)
_cell_angle_beta                 108.774(13)
_cell_angle_gamma                100.383(13)
_cell_formula_units_Z            2
_cell_length_a                   13.8186(16)
_cell_length_b                   15.1117(16)
_cell_length_c                   19.803(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     3826.7(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      150(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. == 1.4'
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0656
_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            38630
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    9.780
_exptl_absorpt_correction_T_max  0.2598
_exptl_absorpt_correction_T_min  0.1524
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.211
_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          0.1924
_refine_diff_density_max         2.519
_refine_diff_density_min         -2.717
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.00035(2)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         13904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0327
_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)+(0.0385P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                10748
_reflns_number_total             13904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           sb150k_fac
_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        3826.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114036
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 0.87467(3) 0.01500(2) 0.007426(17) 0.01225(8) Uani 1 1 d .
Re2 Re 1.04236(3) 0.12316(2) 0.005131(17) 0.01230(8) Uani 1 1 d .
Re3 Re 1.05578(3) 0.00613(2) 0.099041(17) 0.01219(8) Uani 1 1 d .
S1 S 0.79316(17) -0.10559(14) -0.09017(11) 0.0173(4) Uani 1 1 d .
S2 S 0.97653(17) 0.13420(14) 0.10255(11) 0.0167(4) Uani 1 1 d .
S3 S 0.87079(17) 0.12065(14) -0.07985(11) 0.0164(4) Uani 1 1 d .
S4 S 0.89647(17) -0.09399(14) 0.09268(11) 0.0164(4) Uani 1 1 d .
C3 C 1.1125(7) 0.0080(6) 0.2135(5) 0.0186(19) Uani 1 1 d .
C1 C 0.7361(7) 0.0358(6) 0.0239(4) 0.0149(17) Uani 1 1 d .
C2 C 1.0880(8) 0.2656(6) 0.0076(5) 0.024(2) Uani 1 1 d .
N2 N 1.1174(7) 0.3414(5) 0.0112(4) 0.0282(19) Uani 1 1 d .
N1 N 0.6666(7) 0.0495(6) 0.0377(4) 0.030(2) Uani 1 1 d .
N3 N 1.1335(7) 0.0062(6) 0.2725(4) 0.034(2) Uani 1 1 d .
Re4 Re 0.35802(3) 0.46392(2) 0.485342(17) 0.01261(8) Uani 1 1 d .
Re5 Re 0.48195(3) 0.43551(2) 0.415025(17) 0.01265(8) Uani 1 1 d .
Re6 Re 0.47506(3) 0.59979(2) 0.453091(17) 0.01290(8) Uani 1 1 d .
S5 S 0.40846(17) 0.43376(14) 0.60778(11) 0.0169(4) Uani 1 1 d .
S6 S 0.36337(17) 0.61896(14) 0.52187(11) 0.0178(5) Uani 1 1 d .
S7 S 0.32894(17) 0.49857(15) 0.36476(11) 0.0173(4) Uani 1 1 d .
S8 S 0.37523(17) 0.31469(14) 0.45115(11) 0.0170(4) Uani 1 1 d .
C4 C 0.1958(8) 0.4246(6) 0.4685(5) 0.023(2) Uani 1 1 d .
C5 C 0.4648(7) 0.3618(6) 0.3165(5) 0.0186(19) Uani 1 1 d .
C6 C 0.4444(6) 0.7121(6) 0.3947(5) 0.0184(19) Uani 1 1 d .
N6 N 0.4264(7) 0.7690(6) 0.3616(5) 0.034(2) Uani 1 1 d .
N4 N 0.1085(6) 0.4036(6) 0.4571(4) 0.0285(18) Uani 1 1 d .
N5 N 0.4567(6) 0.3231(5) 0.2643(4) 0.0272(19) Uani 1 1 d .
P1 P 0.95786(18) 0.43745(15) 0.18753(12) 0.0165(5) Uani 1 1 d .
C7 C 1.0501(7) 0.3664(6) 0.2199(5) 0.0180(19) Uani 1 1 d .
C8 C 1.1133(7) 0.3541(6) 0.1792(5) 0.0201(19) Uani 1 1 d .
H8 H 1.1054 0.3812 0.1371 0.024 Uiso 1 1 calc R
C9 C 1.1877(7) 0.3017(6) 0.2014(5) 0.0215(19) Uani 1 1 d .
H9 H 1.2324 0.2964 0.1756 0.026 Uiso 1 1 calc R
C10 C 1.1956(7) 0.2575(6) 0.2612(5) 0.0229(19) Uiso 1 1 d .
H10 H 1.2431 0.2198 0.2747 0.028 Uiso 1 1 calc R
C11 C 1.1328(8) 0.2692(6) 0.3011(5) 0.026(2) Uani 1 1 d .
H11 H 1.1399 0.2402 0.3423 0.031 Uiso 1 1 calc R
C12 C 1.0602(8) 0.3225(6) 0.2818(5) 0.024(2) Uani 1 1 d .
H12 H 1.0183 0.3294 0.3094 0.029 Uiso 1 1 calc R
C13 C 0.8889(7) 0.3993(6) 0.0939(5) 0.0186(19) Uani 1 1 d .
C14 C 0.8358(8) 0.3091(6) 0.0751(5) 0.025(2) Uani 1 1 d .
H14 H 0.8322 0.2716 0.1105 0.030 Uiso 1 1 calc R
C15 C 0.7892(8) 0.2764(6) 0.0044(5) 0.026(2) Uani 1 1 d .
H15 H 0.7528 0.2167 -0.0086 0.031 Uiso 1 1 calc R
C16 C 0.7962(8) 0.3331(7) -0.0485(5) 0.029(2) Uani 1 1 d .
H16 H 0.7659 0.3101 -0.0967 0.034 Uiso 1 1 calc R
C17 C 0.8457(8) 0.4194(7) -0.0308(5) 0.033(3) Uani 1 1 d .
H17 H 0.8473 0.4563 -0.0669 0.040 Uiso 1 1 calc R
C18 C 0.8954(7) 0.4556(6) 0.0409(5) 0.0214(19) Uani 1 1 d .
H18 H 0.9317 0.5154 0.0530 0.026 Uiso 1 1 calc R
C19 C 1.0284(7) 0.5536(6) 0.1985(5) 0.0177(18) Uani 1 1 d .
C20 C 0.9704(8) 0.6209(6) 0.1809(6) 0.029(2) Uani 1 1 d .
H20 H 0.8978 0.6055 0.1651 0.035 Uiso 1 1 calc R
C21 C 1.0197(10) 0.7096(7) 0.1869(5) 0.035(3) Uani 1 1 d .
H21 H 0.9807 0.7539 0.1736 0.042 Uiso 1 1 calc R
C22 C 1.1276(8) 0.7331(7) 0.2127(5) 0.029(2) Uiso 1 1 d .
H22 H 1.1616 0.7933 0.2186 0.035 Uiso 1 1 calc R
C23 C 1.1838(9) 0.6661(7) 0.2294(5) 0.032(2) Uani 1 1 d .
H23 H 1.2564 0.6814 0.2458 0.038 Uiso 1 1 calc R
C24 C 1.1344(8) 0.5759(6) 0.2223(5) 0.026(2) Uani 1 1 d .
H24 H 1.1734 0.5313 0.2338 0.031 Uiso 1 1 calc R
C25 C 0.8678(7) 0.4320(6) 0.2366(5) 0.024(2) Uani 1 1 d .
C26 C 0.9076(9) 0.4513(6) 0.3105(5) 0.030(2) Uani 1 1 d .
H26 H 0.9794 0.4665 0.3342 0.036 Uiso 1 1 calc R
C27 C 0.8394(9) 0.4476(8) 0.3487(6) 0.039(3) Uani 1 1 d .
H27 H 0.8660 0.4590 0.3984 0.047 Uiso 1 1 calc R
C28 C 0.7350(11) 0.4278(8) 0.3152(7) 0.052(4) Uani 1 1 d .
H28 H 0.6902 0.4271 0.3417 0.062 Uiso 1 1 calc R
C29 C 0.6947(9) 0.4083(8) 0.2411(7) 0.043(3) Uani 1 1 d .
H29 H 0.6228 0.3941 0.2179 0.052 Uiso 1 1 calc R
C30 C 0.7608(7) 0.4100(7) 0.2016(6) 0.031(2) Uani 1 1 d .
H30 H 0.7338 0.3964 0.1519 0.037 Uiso 1 1 calc R
P2 P 0.55988(18) 0.76054(15) 0.13989(12) 0.0178(5) Uani 1 1 d .
C31 C 0.5653(7) 0.7640(6) 0.0504(5) 0.023(2) Uani 1 1 d .
C32 C 0.4833(8) 0.7824(6) -0.0033(5) 0.024(2) Uani 1 1 d .
H32 H 0.4306 0.8034 0.0082 0.029 Uiso 1 1 calc R
C33 C 0.4767(8) 0.7704(7) -0.0749(5) 0.030(2) Uani 1 1 d .
H33 H 0.4187 0.7794 -0.1116 0.036 Uiso 1 1 calc R
C34 C 0.5617(9) 0.7437(6) -0.0897(5) 0.033(3) Uani 1 1 d .
H34 H 0.5606 0.7367 -0.1368 0.040 Uiso 1 1 calc R
C35 C 0.6443(8) 0.7285(6) -0.0359(5) 0.026(2) Uani 1 1 d .
H35 H 0.6987 0.7105 -0.0471 0.032 Uiso 1 1 calc R
C36 C 0.6506(8) 0.7392(6) 0.0362(5) 0.026(2) Uani 1 1 d .
H36 H 0.7086 0.7301 0.0729 0.031 Uiso 1 1 calc R
C37 C 0.6892(7) 0.7693(6) 0.2037(5) 0.021(2) Uani 1 1 d .
C38 C 0.7598(8) 0.8515(7) 0.2180(6) 0.032(3) Uani 1 1 d .
H38 H 0.7390 0.9021 0.1975 0.038 Uiso 1 1 calc R
C40 C 0.8907(9) 0.7832(8) 0.2943(6) 0.040(3) Uani 1 1 d .
H40 H 0.9594 0.7887 0.3244 0.048 Uiso 1 1 calc R
C39 C 0.8598(8) 0.8574(7) 0.2624(5) 0.032(2) Uani 1 1 d .
H39 H 0.9078 0.9119 0.2712 0.039 Uiso 1 1 calc R
C41 C 0.8234(10) 0.7027(9) 0.2829(7) 0.047(3) Uani 1 1 d .
H41 H 0.8444 0.6539 0.3062 0.056 Uiso 1 1 calc R
C42 C 0.7218(8) 0.6944(7) 0.2355(5) 0.030(2) Uani 1 1 d .
H42 H 0.6756 0.6386 0.2249 0.036 Uiso 1 1 calc R
C43 C 0.4824(7) 0.6513(6) 0.1402(4) 0.0182(19) Uani 1 1 d .
C44 C 0.4378(9) 0.5917(6) 0.0777(5) 0.031(2) Uani 1 1 d .
H44 H 0.4460 0.6092 0.0352 0.037 Uiso 1 1 calc R
C46 C 0.3671(8) 0.4815(7) 0.1403(6) 0.037(3) Uani 1 1 d .
H46 H 0.3269 0.4248 0.1395 0.045 Uiso 1 1 calc R
C45 C 0.3818(9) 0.5075(7) 0.0783(6) 0.037(3) Uani 1 1 d .
H45 H 0.3535 0.4677 0.0364 0.044 Uiso 1 1 calc R
C47 C 0.4113(9) 0.5386(7) 0.2040(6) 0.039(3) Uani 1 1 d .
H47 H 0.4023 0.5200 0.2461 0.046 Uiso 1 1 calc R
C48 C 0.4683(8) 0.6227(6) 0.2040(5) 0.026(2) Uani 1 1 d .
H48 H 0.4981 0.6615 0.2465 0.031 Uiso 1 1 calc R
C49 C 0.5023(7) 0.8513(6) 0.1602(5) 0.0186(18) Uani 1 1 d .
C50 C 0.5073(7) 0.9287(6) 0.1271(5) 0.024(2) Uani 1 1 d .
H50 H 0.5434 0.9355 0.0947 0.028 Uiso 1 1 calc R
C51 C 0.4597(8) 0.9967(6) 0.1412(5) 0.028(2) Uani 1 1 d .
H51 H 0.4630 1.0484 0.1177 0.034 Uiso 1 1 calc R
C52 C 0.4073(8) 0.9886(7) 0.1898(6) 0.038(3) Uani 1 1 d .
H52 H 0.3761 1.0348 0.1999 0.045 Uiso 1 1 calc R
C53 C 0.4018(8) 0.9099(7) 0.2237(6) 0.035(2) Uani 1 1 d .
H53 H 0.3668 0.9036 0.2568 0.042 Uiso 1 1 calc R
C54 C 0.4475(8) 0.8424(7) 0.2087(6) 0.034(3) Uani 1 1 d .
H54 H 0.4422 0.7897 0.2309 0.041 Uiso 1 1 calc R
P3 P 0.25950(18) 0.91181(15) 0.57690(12) 0.0178(5) Uani 1 1 d .
C55 C 0.3992(7) 0.9256(6) 0.5974(5) 0.0182(18) Uani 1 1 d .
C56 C 0.4432(7) 0.8522(6) 0.6186(5) 0.0206(19) Uani 1 1 d .
H56 H 0.4023 0.7983 0.6231 0.025 Uiso 1 1 calc R
C57 C 0.5493(9) 0.8602(7) 0.6333(6) 0.035(2) Uani 1 1 d .
H57 H 0.5805 0.8118 0.6487 0.042 Uiso 1 1 calc R
C58 C 0.6095(8) 0.9401(6) 0.6250(5) 0.026(2) Uiso 1 1 d .
H58 H 0.6806 0.9448 0.6339 0.031 Uiso 1 1 calc R
C59 C 0.5643(8) 1.0119(7) 0.6037(6) 0.035(2) Uani 1 1 d .
H59 H 0.6053 1.0657 0.5990 0.042 Uiso 1 1 calc R
C60 C 0.4572(8) 1.0055(6) 0.5888(5) 0.029(2) Uani 1 1 d .
H60 H 0.4261 1.0540 0.5735 0.035 Uiso 1 1 calc R
C61 C 0.2250(7) 0.9012(6) 0.6573(5) 0.0182(18) Uani 1 1 d .
C62 C 0.1247(8) 0.9045(7) 0.6542(5) 0.032(3) Uani 1 1 d .
H62 H 0.0743 0.9091 0.6108 0.039 Uiso 1 1 calc R
C63 C 0.1000(8) 0.9010(7) 0.7172(5) 0.031(2) Uani 1 1 d .
H63 H 0.0325 0.9030 0.7158 0.038 Uiso 1 1 calc R
C64 C 0.1738(9) 0.8946(8) 0.7806(6) 0.040(3) Uani 1 1 d .
H64 H 0.1560 0.8911 0.8220 0.048 Uiso 1 1 calc R
C65 C 0.2756(8) 0.8934(7) 0.7840(5) 0.034(2) Uani 1 1 d .
H65 H 0.3261 0.8908 0.8279 0.041 Uiso 1 1 calc R
C66 C 0.3020(8) 0.8959(7) 0.7223(5) 0.027(2) Uani 1 1 d .
H66 H 0.3697 0.8942 0.7240 0.032 Uiso 1 1 calc R
C67 C 0.2196(7) 1.0115(6) 0.5409(5) 0.0214(19) Uani 1 1 d .
C68 C 0.1757(7) 1.0132(6) 0.4661(5) 0.0216(19) Uani 1 1 d .
H68 H 0.1635 0.9615 0.4347 0.026 Uiso 1 1 calc R
C69 C 0.1514(8) 1.0919(6) 0.4402(5) 0.026(2) Uani 1 1 d .
H69 H 0.1214 1.0936 0.3911 0.032 Uiso 1 1 calc R
C70 C 0.1721(8) 1.1707(7) 0.4887(5) 0.030(2) Uani 1 1 d .
H70 H 0.1584 1.2248 0.4712 0.036 Uiso 1 1 calc R
C71 C 0.2113(11) 1.1674(7) 0.5592(6) 0.048(3) Uani 1 1 d .
H71 H 0.2220 1.2188 0.5906 0.057 Uiso 1 1 calc R
C72 C 0.2362(10) 1.0883(7) 0.5867(5) 0.041(3) Uani 1 1 d .
H72 H 0.2641 1.0873 0.6361 0.049 Uiso 1 1 calc R
C73 C 0.1973(7) 0.8139(6) 0.5138(4) 0.0171(18) Uani 1 1 d .
C74 C 0.2382(7) 0.8010(6) 0.4588(5) 0.022(2) Uani 1 1 d .
H74 H 0.2967 0.8410 0.4571 0.027 Uiso 1 1 calc R
C75 C 0.1898(8) 0.7271(7) 0.4069(5) 0.028(2) Uani 1 1 d .
H75 H 0.2156 0.7186 0.3696 0.034 Uiso 1 1 calc R
C76 C 0.1051(9) 0.6670(7) 0.4097(6) 0.037(3) Uani 1 1 d .
H76 H 0.0728 0.6181 0.3744 0.045 Uiso 1 1 calc R
C77 C 0.0683(9) 0.6796(7) 0.4650(6) 0.042(3) Uani 1 1 d .
H77 H 0.0120 0.6373 0.4677 0.050 Uiso 1 1 calc R
C78 C 0.1107(8) 0.7508(7) 0.5155(6) 0.032(2) Uani 1 1 d .
H78 H 0.0825 0.7583 0.5517 0.038 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 91.4(2) . .
C1 Re1 S3 95.2(2) . .
S4 Re1 S3 173.41(7) . .
C1 Re1 S2 90.2(2) . .
S4 Re1 S2 89.87(7) . .
S3 Re1 S2 90.22(7) . .
C1 Re1 S1 97.0(2) . .
S4 Re1 S1 90.42(7) . .
S3 Re1 S1 88.67(7) . .
S2 Re1 S1 172.77(7) . .
C1 Re1 Re2 136.1(2) . 2_755
S4 Re1 Re2 57.31(5) . 2_755
S3 Re1 Re2 117.03(5) . 2_755
S2 Re1 Re2 116.89(5) . 2_755
S1 Re1 Re2 57.65(5) . 2_755
C1 Re1 Re2 133.7(2) . .
S4 Re1 Re2 117.27(6) . .
S3 Re1 Re2 57.68(6) . .
S2 Re1 Re2 56.89(5) . .
S1 Re1 Re2 116.84(5) . .
Re2 Re1 Re2 89.945(17) 2_755 .
C1 Re1 Re3 130.7(2) . .
S4 Re1 Re3 57.07(5) . .
S3 Re1 Re3 117.89(6) . .
S2 Re1 Re3 56.88(5) . .
S1 Re1 Re3 117.67(5) . .
Re2 Re1 Re3 60.073(18) 2_755 .
Re2 Re1 Re3 60.251(16) . .
C1 Re1 Re3 138.7(2) . 2_755
S4 Re1 Re3 117.51(5) . 2_755
S3 Re1 Re3 56.82(5) . 2_755
S2 Re1 Re3 116.81(5) . 2_755
S1 Re1 Re3 56.91(5) . 2_755
Re2 Re1 Re3 60.229(15) 2_755 2_755
Re2 Re1 Re3 59.955(17) . 2_755
Re3 Re1 Re3 90.495(17) . 2_755
C1 Re1 Re1 175.9(2) . 2_755
S4 Re1 Re1 86.71(5) . 2_755
S3 Re1 Re1 86.72(5) . 2_755
S2 Re1 Re1 86.16(5) . 2_755
S1 Re1 Re1 86.64(5) . 2_755
Re2 Re1 Re1 45.014(13) 2_755 2_755
Re2 Re1 Re1 44.930(12) . 2_755
Re3 Re1 Re1 45.308(12) . 2_755
Re3 Re1 Re1 45.187(14) 2_755 2_755
C2 Re2 S2 94.0(2) . .
C2 Re2 S4 92.4(2) . 2_755
S2 Re2 S4 173.57(7) . 2_755
C2 Re2 S3 92.1(3) . .
S2 Re2 S3 90.35(7) . .
S4 Re2 S3 89.69(7) 2_755 .
C2 Re2 S1 95.1(3) . 2_755
S2 Re2 S1 88.83(7) . 2_755
S4 Re2 S1 90.33(7) 2_755 2_755
S3 Re2 S1 172.85(7) . 2_755
C2 Re2 Re1 135.4(2) . 2_755
S2 Re2 Re1 117.22(5) . 2_755
S4 Re2 Re1 57.29(5) 2_755 2_755
S3 Re2 Re1 116.90(5) . 2_755
S1 Re2 Re1 57.54(5) 2_755 2_755
C2 Re2 Re1 134.4(2) . .
S2 Re2 Re1 57.70(6) . .
S4 Re2 Re1 117.33(6) 2_755 .
S3 Re2 Re1 57.07(5) . .
S1 Re2 Re1 116.87(5) 2_755 .
Re1 Re2 Re1 90.055(17) 2_755 .
C2 Re2 Re3 132.8(3) . 2_755
S2 Re2 Re3 117.94(6) . 2_755
S4 Re2 Re3 57.10(6) 2_755 2_755
S3 Re2 Re3 56.77(5) . 2_755
S1 Re2 Re3 117.68(5) 2_755 2_755
Re1 Re2 Re3 60.187(16) 2_755 2_755
Re1 Re2 Re3 60.277(17) . 2_755
C2 Re2 Re3 136.6(3) . .
S2 Re2 Re3 57.03(5) . .
S4 Re2 Re3 117.46(5) 2_755 .
S3 Re2 Re3 117.05(5) . .
S1 Re2 Re3 56.87(5) 2_755 .
Re1 Re2 Re3 60.211(14) 2_755 .
Re1 Re2 Re3 60.025(16) . .
Re3 Re2 Re3 90.551(18) 2_755 .
C2 Re2 Re2 178.1(3) . 2_755
S2 Re2 Re2 86.85(5) . 2_755
S4 Re2 Re2 86.73(5) 2_755 2_755
S3 Re2 Re2 86.27(5) . 2_755
S1 Re2 Re2 86.59(5) 2_755 2_755
Re1 Re2 Re2 45.070(11) 2_755 2_755
Re1 Re2 Re2 44.986(13) . 2_755
Re3 Re2 Re2 45.374(14) 2_755 2_755
Re3 Re2 Re2 45.177(13) . 2_755
C3 Re3 S3 93.3(2) . 2_755
C3 Re3 S2 93.8(2) . .
S3 Re3 S2 172.89(7) 2_755 .
C3 Re3 S4 90.3(2) . .
S3 Re3 S4 90.37(7) 2_755 .
S2 Re3 S4 90.35(7) . .
C3 Re3 S1 96.5(2) . 2_755
S3 Re3 S1 89.26(7) 2_755 2_755
S2 Re3 S1 89.19(7) . 2_755
S4 Re3 S1 173.20(7) . 2_755
C3 Re3 Re2 132.8(2) . 2_755
S3 Re3 Re2 57.71(6) 2_755 2_755
S2 Re3 Re2 117.22(6) . 2_755
S4 Re3 Re2 57.21(5) . 2_755
S1 Re3 Re2 117.24(5) 2_755 2_755
C3 Re3 Re1 132.9(2) . .
S3 Re3 Re1 117.39(6) 2_755 .
S2 Re3 Re1 57.55(6) . .
S4 Re3 Re1 57.15(5) . .
S1 Re3 Re1 117.27(5) 2_755 .
Re2 Re3 Re1 59.740(17) 2_755 .
C3 Re3 Re1 137.5(2) . 2_755
S3 Re3 Re1 57.16(5) 2_755 2_755
S2 Re3 Re1 116.43(5) . 2_755
S4 Re3 Re1 116.93(5) . 2_755
S1 Re3 Re1 57.50(5) 2_755 2_755
Re2 Re3 Re1 59.767(16) 2_755 2_755
Re1 Re3 Re1 89.505(17) . 2_755
C3 Re3 Re2 137.7(2) . .
S3 Re3 Re2 116.69(5) 2_755 .
S2 Re3 Re2 56.89(5) . .
S4 Re3 Re2 116.83(5) . .
S1 Re3 Re2 57.57(5) 2_755 .
Re2 Re3 Re2 89.449(18) 2_755 .
Re1 Re3 Re2 59.724(17) . .
Re1 Re3 Re2 59.559(14) 2_755 .
C3 Re3 Re3 176.8(2) . 2_755
S3 Re3 Re3 86.64(5) 2_755 2_755
S2 Re3 Re3 86.34(5) . 2_755
S4 Re3 Re3 86.43(5) . 2_755
S1 Re3 Re3 86.77(5) 2_755 2_755
Re2 Re3 Re3 44.821(14) 2_755 2_755
Re1 Re3 Re3 44.812(13) . 2_755
Re1 Re3 Re3 44.693(12) 2_755 2_755
Re2 Re3 Re3 44.628(14) . 2_755
Re3 S1 Re1 65.58(6) 2_755 .
Re3 S1 Re2 65.55(6) 2_755 2_755
Re1 S1 Re2 64.81(6) . 2_755
Re2 S2 Re3 66.08(5) . .
Re2 S2 Re1 65.40(5) . .
Re3 S2 Re1 65.57(5) . .
Re3 S3 Re1 66.02(5) 2_755 .
Re3 S3 Re2 65.53(5) 2_755 .
Re1 S3 Re2 65.25(5) . .
Re3 S4 Re1 65.78(5) . .
Re3 S4 Re2 65.68(5) . 2_755
Re1 S4 Re2 65.40(5) . 2_755
N3 C3 Re3 174.2(8) . .
N1 C1 Re1 174.9(8) . .
N2 C2 Re2 176.5(10) . .
C4 Re4 S5 93.7(2) . .
C4 Re4 S7 93.0(2) . .
S5 Re4 S7 173.27(7) . .
C4 Re4 S8 94.2(2) . .
S5 Re4 S8 89.38(7) . .
S7 Re4 S8 89.86(7) . .
C4 Re4 S6 92.9(2) . .
S5 Re4 S6 90.21(7) . .
S7 Re4 S6 89.73(7) . .
S8 Re4 S6 172.94(7) . .
C4 Re4 Re5 135.2(2) . 2_666
S5 Re4 Re5 57.71(6) . 2_666
S7 Re4 Re5 116.99(6) . 2_666
S8 Re4 Re5 116.78(6) . 2_666
S6 Re4 Re5 57.43(6) . 2_666
C4 Re4 Re5 135.9(2) . .
S5 Re4 Re5 116.70(5) . .
S7 Re4 Re5 57.58(5) . .
S8 Re4 Re5 57.60(5) . .
S6 Re4 Re5 116.59(5) . .
Re5 Re4 Re5 88.892(18) 2_666 .
C4 Re4 Re6 134.7(2) . .
S5 Re4 Re6 117.15(6) . .
S7 Re4 Re6 57.55(6) . .
S8 Re4 Re6 116.99(5) . .
S6 Re4 Re6 57.21(5) . .
Re5 Re4 Re6 59.484(18) 2_666 .
Re5 Re4 Re6 59.422(15) . .
C4 Re4 Re6 136.1(2) . 2_666
S5 Re4 Re6 57.27(5) . 2_666
S7 Re4 Re6 117.00(5) . 2_666
S8 Re4 Re6 57.38(6) . 2_666
S6 Re4 Re6 116.82(6) . 2_666
Re5 Re4 Re6 59.432(16) 2_666 2_666
Re5 Re4 Re6 59.454(14) . 2_666
Re6 Re4 Re6 89.200(18) . 2_666
C4 Re4 Re4 179.2(2) . 2_666
S5 Re4 Re4 86.60(5) . 2_666
S7 Re4 Re4 86.68(5) . 2_666
S8 Re4 Re4 86.56(5) . 2_666
S6 Re4 Re4 86.37(5) . 2_666
Re5 Re4 Re4 44.463(14) 2_666 2_666
Re5 Re4 Re4 44.429(13) . 2_666
Re6 Re4 Re4 44.608(13) . 2_666
Re6 Re4 Re4 44.592(12) 2_666 2_666
C5 Re5 S6 92.3(2) . 2_666
C5 Re5 S7 94.1(2) . .
S6 Re5 S7 173.54(7) 2_666 .
C5 Re5 S5 92.4(2) . 2_666
S6 Re5 S5 89.23(7) 2_666 2_666
S7 Re5 S5 90.86(7) . 2_666
C5 Re5 S8 94.3(2) . .
S6 Re5 S8 90.34(7) 2_666 .
S7 Re5 S8 88.81(7) . .
S5 Re5 S8 173.25(7) 2_666 .
C5 Re5 Re6 134.6(2) . .
S6 Re5 Re6 117.39(6) 2_666 .
S7 Re5 Re6 57.65(6) . .
S5 Re5 Re6 57.33(5) 2_666 .
S8 Re5 Re6 117.22(5) . .
C5 Re5 Re6 135.0(2) . 2_666
S6 Re5 Re6 57.43(5) 2_666 2_666
S7 Re5 Re6 117.05(5) . 2_666
S5 Re5 Re6 116.97(6) 2_666 2_666
S8 Re5 Re6 57.51(6) . 2_666
Re6 Re5 Re6 90.308(19) . 2_666
C5 Re5 Re4 133.0(2) . 2_666
S6 Re5 Re4 57.00(6) 2_666 2_666
S7 Re5 Re4 118.04(6) . 2_666
S5 Re5 Re4 56.61(5) 2_666 2_666
S8 Re5 Re4 117.88(6) . 2_666
Re6 Re5 Re4 60.439(17) . 2_666
Re6 Re5 Re4 60.399(17) 2_666 2_666
C5 Re5 Re4 135.8(2) . .
S6 Re5 Re4 117.80(5) 2_666 .
S7 Re5 Re4 56.68(5) . .
S5 Re5 Re4 117.68(5) 2_666 .
S8 Re5 Re4 56.86(5) . .
Re6 Re5 Re4 60.399(16) . .
Re6 Re5 Re4 60.398(15) 2_666 .
Re4 Re5 Re4 91.108(18) 2_666 .
C5 Re5 Re5 178.6(2) . 2_666
S6 Re5 Re5 86.81(5) 2_666 2_666
S7 Re5 Re5 86.75(5) . 2_666
S5 Re5 Re5 86.50(5) 2_666 2_666
S8 Re5 Re5 86.75(5) . 2_666
Re6 Re5 Re5 45.172(13) . 2_666
Re6 Re5 Re5 45.136(12) 2_666 2_666
Re4 Re5 Re5 45.572(14) 2_666 2_666
Re4 Re5 Re5 45.536(13) . 2_666
C6 Re6 S5 92.0(2) . 2_666
C6 Re6 S6 94.6(2) . .
S5 Re6 S6 173.35(7) 2_666 .
C6 Re6 S8 95.2(3) . 2_666
S5 Re6 S8 88.61(7) 2_666 2_666
S6 Re6 S8 90.57(7) . 2_666
C6 Re6 S7 91.7(3) . .
S5 Re6 S7 91.10(7) 2_666 .
S6 Re6 S7 88.94(7) . .
S8 Re6 S7 173.15(7) 2_666 .
C6 Re6 Re5 132.9(2) . .
S5 Re6 Re5 57.78(5) 2_666 .
S6 Re6 Re5 117.08(5) . .
S8 Re6 Re5 116.91(5) 2_666 .
S7 Re6 Re5 57.57(5) . .
C6 Re6 Re5 137.5(2) . 2_666
S5 Re6 Re5 116.74(5) 2_666 2_666
S6 Re6 Re5 57.59(5) . 2_666
S8 Re6 Re5 57.70(5) 2_666 2_666
S7 Re6 Re5 116.66(5) . 2_666
Re5 Re6 Re5 89.692(19) . 2_666
C6 Re6 Re4 134.2(2) . .
S5 Re6 Re4 117.91(5) 2_666 .
S6 Re6 Re4 56.94(5) . .
S8 Re6 Re4 117.78(5) 2_666 .
S7 Re6 Re4 56.58(5) . .
Re5 Re6 Re4 60.179(14) . .
Re5 Re6 Re4 60.117(18) 2_666 .
C6 Re6 Re4 134.9(2) . 2_666
S5 Re6 Re4 56.63(5) 2_666 2_666
S6 Re6 Re4 117.71(5) . 2_666
S8 Re6 Re4 56.82(5) 2_666 2_666
S7 Re6 Re4 117.66(5) . 2_666
Re5 Re6 Re4 60.128(18) . 2_666
Re5 Re6 Re4 60.148(16) 2_666 2_666
Re4 Re6 Re4 90.800(18) . 2_666
C6 Re6 Re6 177.7(2) . 2_666
S5 Re6 Re6 86.65(5) 2_666 2_666
S6 Re6 Re6 86.72(5) . 2_666
S8 Re6 Re6 86.68(5) 2_666 2_666
S7 Re6 Re6 86.47(5) . 2_666
Re5 Re6 Re6 44.864(12) . 2_666
Re5 Re6 Re6 44.828(13) 2_666 2_666
Re4 Re6 Re6 45.408(13) . 2_666
Re4 Re6 Re6 45.391(13) 2_666 2_666
Re4 S5 Re6 66.10(5) . 2_666
Re4 S5 Re5 65.68(5) . 2_666
Re6 S5 Re5 64.89(5) 2_666 2_666
Re4 S6 Re6 65.84(5) . .
Re4 S6 Re5 65.57(5) . 2_666
Re6 S6 Re5 64.98(5) . 2_666
Re4 S7 Re5 65.74(5) . .
Re4 S7 Re6 65.87(6) . .
Re5 S7 Re6 64.78(6) . .
Re4 S8 Re6 65.80(6) . 2_666
Re4 S8 Re5 65.54(5) . .
Re6 S8 Re5 64.79(6) 2_666 .
N4 C4 Re4 177.7(8) . .
N5 C5 Re5 179.3(9) . .
N6 C6 Re6 177.3(9) . .
C7 P1 C13 107.2(4) . .
C7 P1 C25 111.5(4) . .
C13 P1 C25 110.5(4) . .
C7 P1 C19 108.8(4) . .
C13 P1 C19 110.3(4) . .
C25 P1 C19 108.4(4) . .
C8 C7 C12 119.3(7) . .
C8 C7 P1 116.7(6) . .
C12 C7 P1 124.0(6) . .
C9 C8 C7 120.1(8) . .
C10 C9 C8 120.1(8) . .
C9 C10 C11 119.7(8) . .
C12 C11 C10 121.8(8) . .
C11 C12 C7 119.0(8) . .
C18 C13 C14 120.4(8) . .
C18 C13 P1 121.2(7) . .
C14 C13 P1 118.2(6) . .
C15 C14 C13 119.5(8) . .
C14 C15 C16 119.8(9) . .
C17 C16 C15 120.9(9) . .
C16 C17 C18 121.3(8) . .
C13 C18 C17 118.0(9) . .
C24 C19 C20 120.0(9) . .
C24 C19 P1 122.0(6) . .
C20 C19 P1 118.0(7) . .
C21 C20 C19 120.4(10) . .
C20 C21 C22 119.9(9) . .
C23 C22 C21 119.1(10) . .
C22 C23 C24 121.3(10) . .
C19 C24 C23 119.3(9) . .
C26 C25 C30 120.2(8) . .
C26 C25 P1 118.6(8) . .
C30 C25 P1 121.2(7) . .
C27 C26 C25 119.1(10) . .
C28 C27 C26 121.4(11) . .
C27 C28 C29 119.6(10) . .
C30 C29 C28 120.4(11) . .
C29 C30 C25 119.3(9) . .
C49 P2 C43 112.0(4) . .
C49 P2 C31 109.2(4) . .
C43 P2 C31 106.0(4) . .
C49 P2 C37 110.7(4) . .
C43 P2 C37 108.6(4) . .
C31 P2 C37 110.2(4) . .
C32 C31 C36 121.2(8) . .
C32 C31 P2 119.9(6) . .
C36 C31 P2 118.6(7) . .
C31 C32 C33 121.3(8) . .
C32 C33 C34 117.5(9) . .
C35 C34 C33 120.6(8) . .
C34 C35 C36 122.1(9) . .
C35 C36 C31 117.1(9) . .
C38 C37 C42 119.4(9) . .
C38 C37 P2 118.8(7) . .
C42 C37 P2 121.6(7) . .
C39 C38 C37 119.3(9) . .
C41 C40 C39 121.4(10) . .
C38 C39 C40 120.8(10) . .
C40 C41 C42 118.7(10) . .
C41 C42 C37 120.3(10) . .
C44 C43 C48 118.4(8) . .
C44 C43 P2 120.3(6) . .
C48 C43 P2 121.3(7) . .
C45 C44 C43 120.5(9) . .
C45 C46 C47 120.9(9) . .
C44 C45 C46 120.5(10) . .
C48 C47 C46 119.0(9) . .
C47 C48 C43 120.8(9) . .
C50 C49 C54 118.6(8) . .
C50 C49 P2 121.3(7) . .
C54 C49 P2 120.0(7) . .
C49 C50 C51 121.0(9) . .
C52 C51 C50 120.5(9) . .
C51 C52 C53 118.9(9) . .
C54 C53 C52 120.3(9) . .
C53 C54 C49 120.8(9) . .
C73 P3 C67 111.2(4) . .
C73 P3 C61 110.8(4) . .
C67 P3 C61 106.9(4) . .
C73 P3 C55 108.1(4) . .
C67 P3 C55 108.8(4) . .
C61 P3 C55 111.0(4) . .
C60 C55 C56 122.0(8) . .
C60 C55 P3 120.4(7) . .
C56 C55 P3 117.5(6) . .
C55 C56 C57 118.8(8) . .
C56 C57 C58 120.3(9) . .
C59 C58 C57 120.0(9) . .
C58 C59 C60 120.8(9) . .
C55 C60 C59 118.1(9) . .
C62 C61 C66 121.1(8) . .
C62 C61 P3 119.2(7) . .
C66 C61 P3 119.6(6) . .
C61 C62 C63 118.9(10) . .
C64 C63 C62 120.6(9) . .
C63 C64 C65 120.5(8) . .
C66 C65 C64 120.1(10) . .
C65 C66 C61 118.8(9) . .
C72 C67 C68 119.6(8) . .
C72 C67 P3 119.5(7) . .
C68 C67 P3 120.8(7) . .
C69 C68 C67 119.4(8) . .
C68 C69 C70 119.7(9) . .
C71 C70 C69 120.1(9) . .
C70 C71 C72 121.1(10) . .
C67 C72 C71 120.0(9) . .
C78 C73 C74 118.8(8) . .
C78 C73 P3 124.4(7) . .
C74 C73 P3 116.8(6) . .
C75 C74 C73 118.8(8) . .
C76 C75 C74 121.0(8) . .
C75 C76 C77 119.2(11) . .
C78 C77 C76 122.1(10) . .
C77 C78 C73 120.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.117(8) .
Re1 S4 2.4013(19) .
Re1 S3 2.4018(19) .
Re1 S2 2.416(2) .
Re1 S1 2.419(2) .
Re1 Re2 2.5949(5) 2_755
Re1 Re2 2.5987(6) .
Re1 Re3 2.6066(6) .
Re1 Re3 2.6121(5) 2_755
Re1 Re1 3.6742(7) 2_755
Re2 C2 2.125(9) .
Re2 S2 2.3940(19) .
Re2 S4 2.4020(19) 2_755
Re2 S3 2.418(2) .
Re2 S1 2.422(2) 2_755
Re2 Re1 2.5949(5) 2_755
Re2 Re3 2.6036(7) 2_755
Re2 Re3 2.6125(5) .
Re2 Re2 3.6706(8) 2_755
Re3 C3 2.144(9) .
Re3 S3 2.3928(19) 2_755
Re3 S2 2.398(2) .
Re3 S4 2.399(2) .
Re3 S1 2.403(2) 2_755
Re3 Re2 2.6036(7) 2_755
Re3 Re1 2.6121(5) 2_755
Re3 Re3 3.7061(8) 2_755
S1 Re3 2.404(2) 2_755
S1 Re2 2.422(2) 2_755
S3 Re3 2.3928(19) 2_755
S4 Re2 2.4020(19) 2_755
C3 N3 1.113(12) .
C1 N1 1.130(10) .
C2 N2 1.135(12) .
Re4 C4 2.124(10) .
Re4 S5 2.388(2) .
Re4 S7 2.390(2) .
Re4 S8 2.399(2) .
Re4 S6 2.401(2) .
Re4 Re5 2.6061(7) 2_666
Re4 Re5 2.6077(5) .
Re4 Re6 2.6134(6) .
Re4 Re6 2.6142(6) 2_666
Re4 Re4 3.7222(8) 2_666
Re5 C5 2.123(8) .
Re5 S6 2.412(2) 2_666
Re5 S7 2.414(2) .
Re5 S5 2.418(2) 2_666
Re5 S8 2.419(2) .
Re5 Re6 2.5877(5) .
Re5 Re6 2.5894(5) 2_666
Re5 Re4 2.6061(7) 2_666
Re5 Re5 3.6509(8) 2_666
Re6 C6 2.127(9) .
Re6 S5 2.4055(19) 2_666
Re6 S6 2.4080(19) .
Re6 S8 2.414(2) 2_666
Re6 S7 2.416(2) .
Re6 Re5 2.5894(5) 2_666
Re6 Re4 2.6142(6) 2_666
Re6 Re6 3.6706(8) 2_666
S5 Re6 2.4056(19) 2_666
S5 Re5 2.418(2) 2_666
S6 Re5 2.412(2) 2_666
S8 Re6 2.414(2) 2_666
C4 N4 1.134(12) .
C5 N5 1.126(11) .
C6 N6 1.121(11) .
P1 C7 1.794(8) .
P1 C13 1.800(9) .
P1 C25 1.803(8) .
P1 C19 1.814(9) .
C7 C8 1.395(11) .
C7 C12 1.400(11) .
C8 C9 1.382(12) .
C9 C10 1.371(12) .
C10 C11 1.375(12) .
C11 C12 1.369(13) .
C13 C18 1.396(11) .
C13 C14 1.397(13) .
C14 C15 1.363(14) .
C15 C16 1.400(13) .
C16 C17 1.331(15) .
C17 C18 1.398(14) .
C19 C24 1.358(14) .
C19 C20 1.394(12) .
C20 C21 1.371(14) .
C21 C22 1.382(15) .
C22 C23 1.374(14) .
C23 C24 1.388(14) .
C25 C26 1.383(14) .
C25 C30 1.386(13) .
C26 C27 1.380(13) .
C27 C28 1.349(18) .
C28 C29 1.388(18) .
C29 C30 1.378(13) .
P2 C49 1.795(8) .
P2 C43 1.800(9) .
P2 C31 1.800(9) .
P2 C37 1.804(10) .
C31 C32 1.363(13) .
C31 C36 1.404(12) .
C32 C33 1.393(13) .
C33 C34 1.416(13) .
C34 C35 1.351(15) .
C35 C36 1.401(13) .
C37 C38 1.388(14) .
C37 C42 1.396(12) .
C38 C39 1.363(15) .
C40 C41 1.352(17) .
C40 C39 1.379(14) .
C41 C42 1.394(16) .
C43 C44 1.387(13) .
C43 C48 1.416(11) .
C44 C45 1.368(14) .
C46 C45 1.370(14) .
C46 C47 1.386(16) .
C47 C48 1.369(14) .
C49 C50 1.369(12) .
C49 C54 1.398(12) .
C50 C51 1.379(13) .
C51 C52 1.376(14) .
C52 C53 1.395(15) .
C53 C54 1.363(13) .
P3 C73 1.779(9) .
P3 C67 1.796(9) .
P3 C61 1.808(8) .
P3 C55 1.810(9) .
C55 C60 1.374(13) .
C55 C56 1.378(12) .
C56 C57 1.381(13) .
C57 C58 1.385(14) .
C58 C59 1.364(14) .
C59 C60 1.397(14) .
C61 C62 1.378(13) .
C61 C66 1.398(13) .
C62 C63 1.397(12) .
C63 C64 1.359(15) .
C64 C65 1.391(14) .
C65 C66 1.384(12) .
C67 C72 1.376(13) .
C67 C68 1.412(12) .
C68 C69 1.372(12) .
C69 C70 1.419(14) .
C70 C71 1.333(15) .
C71 C72 1.390(14) .
C73 C78 1.400(13) .
C73 C74 1.401(11) .
C74 C75 1.389(14) .
C75 C76 1.365(15) .
C76 C77 1.367(14) .
C77 C78 1.340(15) .
