#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:47:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179306 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/03/4320352.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_4320352
loop_
_publ_author_name
'Yuri V. Mironov'
'Michael A. Pell'
'Thomas E. Albrecht-Schmitt'
'James A. Ibers'
_publ_section_title
;
 The Mixed Polychalcogenorhenate(IV) Anions [Re4Q4(S3)4(S4)2]4- (Q = Se,
 Te): Syntheses and Crystal Structures of
 [NMe4]5[Me2NH2]3[Re4Se4(S3)4(S4)2]2.2.25H2O and
 [NH4]4[Re4Te4(S3)4(S4)2].8H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5472
_journal_page_last               5474
_journal_paper_doi               10.1021/ic010434a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C26 H88.5 N8 O2.25 Re8 S40 Se8'
_chemical_formula_weight         3953.2
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.135(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5552(12)
_cell_length_b                   38.397(4)
_cell_length_c                   19.4653(19)
_cell_measurement_temperature    153(2)
_cell_volume                     9369.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_sigmaI/netI    0.1180
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            111257
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    14.324
_exptl_absorpt_correction_T_max  0.60245
_exptl_absorpt_correction_T_min  0.09659
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7312
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.038
_refine_diff_density_max         2.925
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         22937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0560
_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
   [1.00000+0.00000exp(0.00(sinθ/λ)²)]/
     [σ²(Fo²)+0.0000+0.0000*P+(0.0400P)²+0.0000sinθ/λ]
   where P = 1.00000Fo² + 0.00000Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                12754
_reflns_number_total             22937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010434a_1.cif
_cod_data_source_block           sad
_cod_database_code               4320352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.06298(4) 0.401988(14) 0.28119(3) 0.02801(13) Uani 1 1 d . . .
Re2 Re 0.27197(4) 0.400600(14) 0.33660(3) 0.02604(13) Uani 1 1 d . . .
Re3 Re 0.15942(4) 0.337151(14) 0.30250(3) 0.02832(13) Uani 1 1 d . . .
Re4 Re 0.11206(4) 0.375774(14) 0.41775(3) 0.02752(13) Uani 1 1 d . . .
Re5 Re 0.57518(4) 0.398799(14) 0.89612(3) 0.02285(12) Uani 1 1 d . . .
Re6 Re 0.58452(4) 0.369275(14) 0.76190(3) 0.02605(13) Uani 1 1 d . . .
Re7 Re 0.76833(4) 0.393331(14) 0.83368(3) 0.02591(13) Uani 1 1 d . . .
Re8 Re 0.65797(4) 0.332278(14) 0.87788(3) 0.02734(13) Uani 1 1 d . . .
Se1 Se 0.12918(10) 0.43618(4) 0.38091(7) 0.0303(3) Uani 1 1 d . . .
Se2 Se 0.21785(11) 0.38101(4) 0.22105(7) 0.0320(3) Uani 1 1 d . . .
Se3 Se 0.28178(10) 0.34595(3) 0.40246(7) 0.0298(3) Uani 1 1 d . . .
Se4 Se -0.02093(10) 0.35228(4) 0.33389(7) 0.0325(3) Uani 1 1 d . . .
Se5 Se 0.61829(10) 0.43014(3) 0.79192(6) 0.0260(3) Uani 1 1 d . . .
Se6 Se 0.74160(10) 0.37723(4) 0.95315(7) 0.0287(3) Uani 1 1 d . . .
Se7 Se 0.47199(10) 0.34916(3) 0.85266(7) 0.0271(3) Uani 1 1 d . . .
Se8 Se 0.75392(11) 0.33745(4) 0.77326(7) 0.0342(3) Uani 1 1 d . . .
S1 S -0.1038(3) 0.43568(10) 0.2876(2) 0.0406(9) Uani 1 1 d . . .
S2 S -0.2007(3) 0.41701(13) 0.3619(2) 0.0568(12) Uani 1 1 d . . .
S3 S -0.1228(3) 0.43256(13) 0.4545(2) 0.0572(12) Uani 1 1 d . . .
S4 S -0.0392(3) 0.38975(11) 0.48863(19) 0.0455(10) Uani 1 1 d . . .
S5 S 0.4604(3) 0.39033(10) 0.3128(2) 0.0388(9) Uani 1 1 d . . .
S6 S 0.4780(3) 0.35374(11) 0.2376(2) 0.0535(11) Uani 1 1 d . . .
S7 S 0.4437(3) 0.30697(11) 0.2848(2) 0.0529(11) Uani 1 1 d . . .
S8 S 0.2871(3) 0.29678(10) 0.2520(2) 0.0431(10) Uani 1 1 d . . .
S9 S 0.1982(3) 0.39507(10) 0.52989(17) 0.0373(9) Uani 1 1 d . . .
S10 S 0.3620(3) 0.39892(10) 0.51954(18) 0.0369(9) Uani 1 1 d . . .
S11 S 0.3758(3) 0.43002(10) 0.43310(19) 0.0386(9) Uani 1 1 d . . .
S12 S 0.0858(3) 0.45426(10) 0.20657(18) 0.0380(9) Uani 1 1 d . . .
S13 S 0.1936(3) 0.48628(10) 0.2594(2) 0.0424(10) Uani 1 1 d . . .
S14 S 0.3278(3) 0.45504(9) 0.27857(19) 0.0354(9) Uani 1 1 d . . .
S15 S -0.0457(3) 0.38519(10) 0.17516(18) 0.0395(9) Uani 1 1 d . . .
S16 S 0.0345(3) 0.34530(11) 0.12679(19) 0.0456(10) Uani 1 1 d . . .
S17 S 0.0591(3) 0.30842(10) 0.20385(19) 0.0388(9) Uani 1 1 d . . .
S18 S 0.0833(3) 0.32336(10) 0.49096(18) 0.0417(10) Uani 1 1 d . . .
S19 S 0.0090(3) 0.28671(11) 0.4272(2) 0.0462(10) Uani 1 1 d . . .
S20 S 0.1184(3) 0.27919(9) 0.3519(2) 0.0412(9) Uani 1 1 d . . .
S21 S 0.4115(3) 0.43430(10) 0.89474(19) 0.0359(9) Uani 1 1 d . . .
S22 S 0.2929(3) 0.41568(10) 0.8277(2) 0.0421(10) Uani 1 1 d . . .
S23 S 0.3437(3) 0.42845(11) 0.7320(2) 0.0457(10) Uani 1 1 d . . .
S24 S 0.4153(3) 0.38426(10) 0.69774(18) 0.0378(9) Uani 1 1 d . . .
S25 S 0.7946(3) 0.29161(11) 0.9273(2) 0.0480(11) Uani 1 1 d . . .
S26 S 0.9439(3) 0.29940(13) 0.8905(3) 0.0713(16) Uani 1 1 d . . .
S27 S 0.9937(3) 0.34766(14) 0.9322(2) 0.0656(14) Uani 1 1 d . . .
S28 S 0.9611(3) 0.38217(11) 0.8526(2) 0.0425(10) Uani 1 1 d . . .
S29 S 0.4919(3) 0.38623(9) 1.00669(18) 0.0331(8) Uani 1 1 d . . .
S30 S 0.5791(3) 0.34674(10) 1.05537(18) 0.0385(9) Uani 1 1 d . . .
S31 S 0.5803(3) 0.30717(9) 0.98232(18) 0.0352(8) Uani 1 1 d . . .
S32 S 0.6253(3) 0.45288(9) 0.96122(18) 0.0340(8) Uani 1 1 d . . .
S33 S 0.7193(3) 0.48158(9) 0.89801(19) 0.0346(8) Uani 1 1 d . . .
S34 S 0.8469(3) 0.44849(10) 0.88187(19) 0.0348(9) Uani 1 1 d . . .
S35 S 0.6400(3) 0.38592(11) 0.64571(18) 0.0424(10) Uani 1 1 d . . .
S36 S 0.8064(3) 0.38594(11) 0.6476(2) 0.0465(10) Uani 1 1 d . . .
S37 S 0.8484(3) 0.41837(10) 0.72954(18) 0.0366(9) Uani 1 1 d . . .
S38 S 0.5308(3) 0.31663(10) 0.69302(19) 0.0409(9) Uani 1 1 d . . .
S39 S 0.4697(3) 0.28195(10) 0.7619(2) 0.0449(10) Uani 1 1 d . . .
S40 S 0.5960(3) 0.27410(9) 0.8344(2) 0.0416(9) Uani 1 1 d . . .
N1 N 0.6237(8) 0.4600(3) 1.1704(5) 0.030(3) Uani 1 1 d . . .
C11 C 0.6420(12) 0.4222(4) 1.1668(8) 0.048(4) Uani 1 1 d . . .
H11A H 0.5836 0.4099 1.1877 0.072 Uiso 1 1 calc R . .
H11B H 0.7097 0.4164 1.1917 0.072 Uiso 1 1 calc R . .
H11C H 0.6451 0.4151 1.1186 0.072 Uiso 1 1 calc R . .
C12 C 0.5207(11) 0.4688(4) 1.1334(8) 0.047(4) Uani 1 1 d . . .
H12A H 0.4627 0.4563 1.1544 0.070 Uiso 1 1 calc R . .
H12B H 0.5231 0.4620 1.0850 0.070 Uiso 1 1 calc R . .
H12C H 0.5081 0.4939 1.1364 0.070 Uiso 1 1 calc R . .
C13 C 0.6192(11) 0.4708(4) 1.2438(7) 0.042(4) Uani 1 1 d . . .
H13A H 0.5611 0.4584 1.2648 0.063 Uiso 1 1 calc R . .
H13B H 0.6064 0.4960 1.2461 0.063 Uiso 1 1 calc R . .
H13C H 0.6870 0.4652 1.2686 0.063 Uiso 1 1 calc R . .
C14 C 0.7141(10) 0.4786(4) 1.1380(8) 0.047(4) Uani 1 1 d . . .
H14A H 0.7816 0.4725 1.1627 0.071 Uiso 1 1 calc R . .
H14B H 0.7029 0.5038 1.1406 0.071 Uiso 1 1 calc R . .
H14C H 0.7164 0.4715 1.0897 0.071 Uiso 1 1 calc R . .
N2 N 0.1367(8) 0.3212(3) 0.7124(6) 0.039(3) Uani 1 1 d . . .
C21 C 0.2194(11) 0.3064(4) 0.6674(7) 0.051(4) Uani 1 1 d . . .
H21A H 0.1922 0.3070 0.6193 0.076 Uiso 1 1 calc R . .
H21B H 0.2349 0.2823 0.6810 0.076 Uiso 1 1 calc R . .
H21C H 0.2847 0.3203 0.6728 0.076 Uiso 1 1 calc R . .
C22 C 0.1131(11) 0.3572(4) 0.6913(8) 0.043(4) Uani 1 1 d . . .
H22A H 0.0595 0.3670 0.7205 0.065 Uiso 1 1 calc R . .
H22B H 0.0856 0.3575 0.6432 0.065 Uiso 1 1 calc R . .
H22C H 0.1785 0.3712 0.6960 0.065 Uiso 1 1 calc R . .
C23 C 0.1802(12) 0.3195(4) 0.7849(8) 0.053(4) Uani 1 1 d . . .
H23A H 0.1280 0.3292 0.8153 0.079 Uiso 1 1 calc R . .
H23B H 0.2464 0.3331 0.7897 0.079 Uiso 1 1 calc R . .
H23C H 0.1950 0.2952 0.7975 0.079 Uiso 1 1 calc R . .
C24 C 0.0405(11) 0.2990(4) 0.7029(9) 0.063(5) Uani 1 1 d . . .
H24A H -0.0155 0.3080 0.7313 0.095 Uiso 1 1 calc R . .
H24B H 0.0582 0.2751 0.7166 0.095 Uiso 1 1 calc R . .
H24C H 0.0151 0.2994 0.6544 0.095 Uiso 1 1 calc R . .
N3 N 0.6620(9) 0.3220(3) 0.4652(6) 0.044(3) Uani 1 1 d . . .
C31 C 0.7042(13) 0.3155(5) 0.3949(8) 0.064(5) Uani 1 1 d . . .
H31A H 0.7260 0.2911 0.3914 0.095 Uiso 1 1 calc R . .
H31B H 0.7658 0.3306 0.3886 0.095 Uiso 1 1 calc R . .
H31C H 0.6482 0.3206 0.3593 0.095 Uiso 1 1 calc R . .
C32 C 0.7476(12) 0.3155(4) 0.5190(8) 0.052(4) Uani 1 1 d . . .
H32A H 0.7203 0.3198 0.5644 0.078 Uiso 1 1 calc R . .
H32B H 0.8078 0.3311 0.5119 0.078 Uiso 1 1 calc R . .
H32C H 0.7714 0.2912 0.5162 0.078 Uiso 1 1 calc R . .
C33 C 0.5728(15) 0.2984(6) 0.4761(10) 0.114(10) Uani 1 1 d . . .
H33A H 0.5461 0.3026 0.5218 0.170 Uiso 1 1 calc R . .
H33B H 0.5971 0.2742 0.4730 0.170 Uiso 1 1 calc R . .
H33C H 0.5155 0.3027 0.4409 0.170 Uiso 1 1 calc R . .
C34 C 0.6305(15) 0.3597(5) 0.4673(8) 0.073(6) Uani 1 1 d . . .
H34A H 0.6034 0.3651 0.5123 0.110 Uiso 1 1 calc R . .
H34B H 0.5747 0.3643 0.4312 0.110 Uiso 1 1 calc R . .
H34C H 0.6927 0.3743 0.4596 0.110 Uiso 1 1 calc R . .
N4 N 0.2786(10) 0.2816(3) 1.0276(6) 0.046(3) Uani 1 1 d . . .
C41 C 0.1685(11) 0.2693(4) 1.0436(8) 0.056(5) Uani 1 1 d . . .
H41A H 0.1578 0.2729 1.0926 0.084 Uiso 1 1 calc R . .
H41B H 0.1613 0.2445 1.0326 0.084 Uiso 1 1 calc R . .
H41C H 0.1149 0.2826 1.0161 0.084 Uiso 1 1 calc R . .
C42 C 0.2966(16) 0.2773(7) 0.9531(8) 0.112(10) Uani 1 1 d . . .
H42A H 0.3679 0.2857 0.9437 0.167 Uiso 1 1 calc R . .
H42B H 0.2429 0.2906 0.9258 0.167 Uiso 1 1 calc R . .
H42C H 0.2907 0.2526 0.9408 0.167 Uiso 1 1 calc R . .
C43 C 0.2861(13) 0.3187(4) 1.0433(11) 0.082(7) Uani 1 1 d . . .
H43A H 0.3574 0.3272 1.0337 0.123 Uiso 1 1 calc R . .
H43B H 0.2734 0.3224 1.0919 0.123 Uiso 1 1 calc R . .
H43C H 0.2325 0.3314 1.0147 0.123 Uiso 1 1 calc R . .
C44 C 0.3602(12) 0.2634(5) 1.0710(9) 0.068(6) Uani 1 1 d . . .
H44A H 0.4310 0.2721 1.0609 0.102 Uiso 1 1 calc R . .
H44B H 0.3563 0.2384 1.0615 0.102 Uiso 1 1 calc R . .
H44C H 0.3476 0.2676 1.1196 0.102 Uiso 1 1 calc R . .
N5 N -0.2360(10) 0.2798(4) 0.1780(7) 0.052(4) Uani 1 1 d . . .
C51 C -0.1769(16) 0.2715(6) 0.1166(10) 0.107(9) Uani 1 1 d . . .
H51A H -0.2094 0.2838 0.0766 0.161 Uiso 1 1 calc R . .
H51B H -0.1796 0.2463 0.1082 0.161 Uiso 1 1 calc R . .
H51C H -0.1024 0.2788 0.1242 0.161 Uiso 1 1 calc R . .
C52 C -0.2385(19) 0.3174(5) 0.1934(14) 0.134(11) Uani 1 1 d . . .
H52A H -0.2706 0.3299 0.1536 0.200 Uiso 1 1 calc R . .
H52B H -0.1656 0.3258 0.2033 0.200 Uiso 1 1 calc R . .
H52C H -0.2809 0.3214 0.2334 0.200 Uiso 1 1 calc R . .
C53 C -0.3501(13) 0.2667(5) 0.1650(10) 0.072(6) Uani 1 1 d . . .
H53A H -0.3834 0.2787 0.1249 0.109 Uiso 1 1 calc R . .
H53B H -0.3909 0.2714 0.2055 0.109 Uiso 1 1 calc R . .
H53C H -0.3492 0.2416 0.1562 0.109 Uiso 1 1 calc R . .
C54 C -0.1863(13) 0.2606(5) 0.2393(10) 0.077(6) Uani 1 1 d . . .
H54A H -0.1124 0.2683 0.2478 0.116 Uiso 1 1 calc R . .
H54B H -0.1876 0.2355 0.2301 0.116 Uiso 1 1 calc R . .
H54C H -0.2268 0.2655 0.2798 0.116 Uiso 1 1 calc R . .
N6 N 1.1091(12) 0.4601(4) 0.6223(7) 0.069(4) Uani 1 1 d . . .
H6A H 1.1158 0.4376 0.6068 0.083 Uiso 1 1 calc R . .
H6B H 1.1124 0.4596 0.6696 0.083 Uiso 1 1 calc R . .
C61 C 1.2005(16) 0.4814(5) 0.5987(12) 0.100(8) Uani 1 1 d . . .
H61A H 1.2679 0.4713 0.6172 0.149 Uiso 1 1 calc R . .
H61B H 1.1943 0.5053 0.6153 0.149 Uiso 1 1 calc R . .
H61C H 1.1991 0.4813 0.5484 0.149 Uiso 1 1 calc R . .
C62 C 1.0075(15) 0.4734(5) 0.5984(12) 0.094(7) Uani 1 1 d . . .
H62A H 0.9510 0.4590 0.6164 0.141 Uiso 1 1 calc R . .
H62B H 1.0019 0.4729 0.5480 0.141 Uiso 1 1 calc R . .
H62C H 1.0000 0.4974 0.6145 0.141 Uiso 1 1 calc R . .
N7 N 1.1403(10) 0.4502(4) 1.0286(6) 0.063(4) Uani 1 1 d . . .
H7A H 1.1718 0.4661 1.0586 0.075 Uiso 1 1 calc R . .
H7B H 1.0716 0.4469 1.0415 0.075 Uiso 1 1 calc R . .
C71 C 1.1931(18) 0.4195(6) 1.0377(12) 0.125(11) Uani 1 1 d . . .
H71A H 1.1905 0.4122 1.0857 0.187 Uiso 1 1 calc R . .
H71B H 1.2676 0.4226 1.0263 0.187 Uiso 1 1 calc R . .
H71C H 1.1594 0.4018 1.0076 0.187 Uiso 1 1 calc R . .
C72 C 1.1339(14) 0.4664(5) 0.9577(9) 0.071(6) Uani 1 1 d . . .
H72A H 1.0947 0.4884 0.9591 0.106 Uiso 1 1 calc R . .
H72B H 1.0968 0.4505 0.9251 0.106 Uiso 1 1 calc R . .
H72C H 1.2061 0.4708 0.9431 0.106 Uiso 1 1 calc R . .
N8 N 0.6182(15) 0.4693(5) 0.6155(12) 0.129(9) Uani 1 1 d . . .
H8A H 0.6437 0.4828 0.6517 0.155 Uiso 1 1 calc R . .
H8B H 0.6224 0.4466 0.6306 0.155 Uiso 1 1 calc R . .
C81 C 0.6893(19) 0.4721(5) 0.5674(13) 0.131(12) Uani 1 1 d . . .
H81A H 0.7601 0.4656 0.5869 0.196 Uiso 1 1 calc R . .
H81B H 0.6908 0.4962 0.5509 0.196 Uiso 1 1 calc R . .
H81C H 0.6692 0.4566 0.5289 0.196 Uiso 1 1 calc R . .
C82 C 0.5080(13) 0.4769(5) 0.6066(9) 0.070(6) Uani 1 1 d . . .
H82A H 0.4740 0.4732 0.6502 0.105 Uiso 1 1 calc R . .
H82B H 0.4750 0.4615 0.5714 0.105 Uiso 1 1 calc R . .
H82C H 0.4986 0.5012 0.5922 0.105 Uiso 1 1 calc R . .
O1 O 0.9214(8) 0.4437(3) 1.0473(5) 0.051(3) Uani 1 1 d . . .
O2 O 1.0797(9) 0.4696(3) 0.7586(7) 0.082(4) Uani 1 1 d . . .
O3 O 0.606(3) 0.4532(9) 0.4292(18) 0.036(9) Uani 0.25 1 d P . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se4 Re1 Se1 102.84(5) . . ?
Se4 Re1 Se2 108.39(5) . . ?
Se1 Re1 Se2 108.04(5) . . ?
Se4 Re1 S1 90.10(10) . . ?
Se1 Re1 S1 86.04(10) . . ?
Se2 Re1 S1 152.88(10) . . ?
Se4 Re1 S15 85.20(10) . . ?
Se1 Re1 S15 160.03(10) . . ?
Se2 Re1 S15 86.12(9) . . ?
S1 Re1 S15 75.58(13) . . ?
Se4 Re1 S12 159.93(9) . . ?
Se1 Re1 S12 89.17(9) . . ?
Se2 Re1 S12 82.41(9) . . ?
S1 Re1 S12 74.55(12) . . ?
S15 Re1 S12 78.58(12) . . ?
Se4 Re1 Re2 104.03(4) . . ?
Se1 Re1 Re2 55.35(3) . . ?
Se2 Re1 Re2 54.89(4) . . ?
S1 Re1 Re2 140.75(10) . . ?
S15 Re1 Re2 140.97(9) . . ?
S12 Re1 Re2 96.03(9) . . ?
Se4 Re1 Re3 55.38(4) . . ?
Se1 Re1 Re3 103.58(4) . . ?
Se2 Re1 Re3 55.28(4) . . ?
S1 Re1 Re3 145.30(9) . . ?
S15 Re1 Re3 96.05(9) . . ?
S12 Re1 Re3 137.68(9) . . ?
Re2 Re1 Re3 62.145(19) . . ?
Se4 Re1 Re4 53.99(3) . . ?
Se1 Re1 Re4 53.81(4) . . ?
Se2 Re1 Re4 100.96(4) . . ?
S1 Re1 Re4 106.00(9) . . ?
S15 Re1 Re4 138.88(9) . . ?
S12 Re1 Re4 142.29(9) . . ?
Re2 Re1 Re4 59.029(18) . . ?
Re3 Re1 Re4 58.745(18) . . ?
Se2 Re2 Se1 108.98(5) . . ?
Se2 Re2 Se3 102.80(5) . . ?
Se1 Re2 Se3 108.02(5) . . ?
Se2 Re2 S5 89.95(10) . . ?
Se1 Re2 S5 152.08(10) . . ?
Se3 Re2 S5 86.57(9) . . ?
Se2 Re2 S14 84.93(9) . . ?
Se1 Re2 S14 85.48(9) . . ?
Se3 Re2 S14 160.73(9) . . ?
S5 Re2 S14 75.69(12) . . ?
Se2 Re2 S11 160.60(10) . . ?
Se1 Re2 S11 81.06(9) . . ?
Se3 Re2 S11 89.12(9) . . ?
S5 Re2 S11 75.36(13) . . ?
S14 Re2 S11 79.26(12) . . ?
Se2 Re2 Re1 55.79(4) . . ?
Se1 Re2 Re1 55.43(4) . . ?
Se3 Re2 Re1 103.75(4) . . ?
S5 Re2 Re1 145.48(9) . . ?
S14 Re2 Re1 95.21(8) . . ?
S11 Re2 Re1 136.49(9) . . ?
Se2 Re2 Re4 104.16(4) . . ?
Se1 Re2 Re4 55.08(4) . . ?
Se3 Re2 Re4 55.26(3) . . ?
S5 Re2 Re4 141.16(9) . . ?
S14 Re2 Re4 140.49(8) . . ?
S11 Re2 Re4 95.21(9) . . ?
Re1 Re2 Re4 62.18(2) . . ?
Se2 Re2 Re3 54.25(4) . . ?
Se1 Re2 Re3 101.19(4) . . ?
Se3 Re2 Re3 53.65(3) . . ?
S5 Re2 Re3 106.58(9) . . ?
S14 Re2 Re3 138.76(9) . . ?
S11 Re2 Re3 141.86(9) . . ?
Re1 Re2 Re3 59.048(19) . . ?
Re4 Re2 Re3 58.763(19) . . ?
Se3 Re3 Se4 108.62(5) . . ?
Se3 Re3 Se2 102.90(5) . . ?
Se4 Re3 Se2 108.18(5) . . ?
Se3 Re3 S8 90.59(10) . . ?
Se4 Re3 S8 151.29(10) . . ?
Se2 Re3 S8 87.14(10) . . ?
Se3 Re3 S20 87.15(9) . . ?
Se4 Re3 S20 84.37(10) . . ?
Se2 Re3 S20 159.90(10) . . ?
S8 Re3 S20 75.25(13) . . ?
Se3 Re3 S17 161.05(9) . . ?
Se4 Re3 S17 82.08(10) . . ?
Se2 Re3 S17 87.84(10) . . ?
S8 Re3 S17 74.20(13) . . ?
S20 Re3 S17 78.20(12) . . ?
Se3 Re3 Re4 55.59(4) . . ?
Se4 Re3 Re4 55.27(4) . . ?
Se2 Re3 Re4 103.89(4) . . ?
S8 Re3 Re4 145.81(9) . . ?
S20 Re3 Re4 96.16(9) . . ?
S17 Re3 Re4 137.35(9) . . ?
Se3 Re3 Re1 104.16(4) . . ?
Se4 Re3 Re1 54.92(4) . . ?
Se2 Re3 Re1 55.52(4) . . ?
S8 Re3 Re1 141.83(10) . . ?
S20 Re3 Re1 139.29(10) . . ?
S17 Re3 Re1 94.79(9) . . ?
Re4 Re3 Re1 62.21(2) . . ?
Se3 Re3 Re2 54.39(4) . . ?
Se4 Re3 Re2 101.01(4) . . ?
Se2 Re3 Re2 53.63(4) . . ?
S8 Re3 Re2 107.57(10) . . ?
S20 Re3 Re2 141.05(9) . . ?
S17 Re3 Re2 140.64(9) . . ?
Re4 Re3 Re2 59.068(19) . . ?
Re1 Re3 Re2 58.81(2) . . ?
Se1 Re4 Se4 102.86(5) . . ?
Se1 Re4 Se3 108.50(5) . . ?
Se4 Re4 Se3 108.26(5) . . ?
Se1 Re4 S4 92.31(11) . . ?
Se4 Re4 S4 86.28(10) . . ?
Se3 Re4 S4 150.51(10) . . ?
Se1 Re4 S9 86.21(10) . . ?
Se4 Re4 S9 160.37(9) . . ?
Se3 Re4 S9 84.66(9) . . ?
S4 Re4 S9 75.88(12) . . ?
Se1 Re4 S18 161.61(10) . . ?
Se4 Re4 S18 88.22(9) . . ?
Se3 Re4 S18 81.20(10) . . ?
S4 Re4 S18 73.57(14) . . ?
S9 Re4 S18 79.03(12) . . ?
Se1 Re4 Re3 104.10(4) . . ?
Se4 Re4 Re3 55.42(4) . . ?
Se3 Re4 Re3 55.06(3) . . ?
S4 Re4 Re3 140.58(10) . . ?
S9 Re4 Re3 139.70(9) . . ?
S18 Re4 Re3 94.27(9) . . ?
Se1 Re4 Re2 55.34(3) . . ?
Se4 Re4 Re2 103.57(4) . . ?
Se3 Re4 Re2 55.50(4) . . ?
S4 Re4 Re2 147.38(10) . . ?
S9 Re4 Re2 95.91(9) . . ?
S18 Re4 Re2 136.70(10) . . ?
Re3 Re4 Re2 62.17(2) . . ?
Se1 Re4 Re1 54.12(3) . . ?
Se4 Re4 Re1 53.69(4) . . ?
Se3 Re4 Re1 101.24(4) . . ?
S4 Re4 Re1 107.94(9) . . ?
S9 Re4 Re1 139.91(9) . . ?
S18 Re4 Re1 140.97(9) . . ?
Re3 Re4 Re1 59.049(19) . . ?
Re2 Re4 Re1 58.788(19) . . ?
Se7 Re5 Se5 103.61(5) . . ?
Se7 Re5 Se6 108.48(5) . . ?
Se5 Re5 Se6 108.64(5) . . ?
Se7 Re5 S21 90.10(9) . . ?
Se5 Re5 S21 86.61(9) . . ?
Se6 Re5 S21 151.60(9) . . ?
Se7 Re5 S29 84.71(9) . . ?
Se5 Re5 S29 159.18(9) . . ?
Se6 Re5 S29 86.06(9) . . ?
S21 Re5 S29 74.18(12) . . ?
Se7 Re5 S32 160.76(9) . . ?
Se5 Re5 S32 87.17(9) . . ?
Se6 Re5 S32 82.32(9) . . ?
S21 Re5 S32 74.46(12) . . ?
S29 Re5 S32 80.12(12) . . ?
Se7 Re5 Re7 104.46(4) . . ?
Se5 Re5 Re7 55.68(3) . . ?
Se6 Re5 Re7 55.32(3) . . ?
S21 Re5 Re7 141.61(9) . . ?
S29 Re5 Re7 141.34(8) . . ?
S32 Re5 Re7 94.77(8) . . ?
Se7 Re5 Re8 55.42(3) . . ?
Se5 Re5 Re8 104.15(4) . . ?
Se6 Re5 Re8 55.57(4) . . ?
S21 Re5 Re8 145.27(9) . . ?
S29 Re5 Re8 96.30(9) . . ?
S32 Re5 Re8 137.88(9) . . ?
Re7 Re5 Re8 62.274(19) . . ?
Se7 Re5 Re6 54.42(3) . . ?
Se5 Re5 Re6 54.16(3) . . ?
Se6 Re5 Re6 101.72(4) . . ?
S21 Re5 Re6 106.58(9) . . ?
S29 Re5 Re6 138.90(9) . . ?
S32 Re5 Re6 140.63(8) . . ?
Re7 Re5 Re6 59.307(18) . . ?
Re8 Re5 Re6 59.042(18) . . ?
Se5 Re6 Se7 103.24(5) . . ?
Se5 Re6 Se8 108.49(5) . . ?
Se7 Re6 Se8 108.05(5) . . ?
Se5 Re6 S24 91.79(9) . . ?
Se7 Re6 S24 85.64(9) . . ?
Se8 Re6 S24 151.46(10) . . ?
Se5 Re6 S35 85.30(10) . . ?
Se7 Re6 S35 159.98(10) . . ?
Se8 Re6 S35 85.71(10) . . ?
S24 Re6 S35 75.91(13) . . ?
Se5 Re6 S38 160.35(10) . . ?
Se7 Re6 S38 89.00(10) . . ?
Se8 Re6 S38 81.52(10) . . ?
S24 Re6 S38 73.62(13) . . ?
S35 Re6 S38 78.50(13) . . ?
Se5 Re6 Re8 104.43(4) . . ?
Se7 Re6 Re8 55.37(3) . . ?
Se8 Re6 Re8 54.90(4) . . ?
S24 Re6 Re8 140.02(9) . . ?
S35 Re6 Re8 140.59(10) . . ?
S38 Re6 Re8 95.17(9) . . ?
Se5 Re6 Re7 55.58(3) . . ?
Se7 Re6 Re7 103.74(4) . . ?
Se8 Re6 Re7 55.25(4) . . ?
S24 Re6 Re7 147.19(9) . . ?
S35 Re6 Re7 96.04(9) . . ?
S38 Re6 Re7 136.77(9) . . ?
Re8 Re6 Re7 62.228(19) . . ?
Se5 Re6 Re5 54.28(3) . . ?
Se7 Re6 Re5 53.89(3) . . ?
Se8 Re6 Re5 101.19(4) . . ?
S24 Re6 Re5 107.01(9) . . ?
S35 Re6 Re5 139.26(9) . . ?
S38 Re6 Re5 142.07(9) . . ?
Re8 Re6 Re5 59.248(19) . . ?
Re7 Re6 Re5 58.973(18) . . ?
Se6 Re7 Se8 102.98(5) . . ?
Se6 Re7 Se5 108.49(5) . . ?
Se8 Re7 Se5 108.06(5) . . ?
Se6 Re7 S28 89.93(10) . . ?
Se8 Re7 S28 88.03(11) . . ?
Se5 Re7 S28 151.37(10) . . ?
Se6 Re7 S34 85.94(9) . . ?
Se8 Re7 S34 160.18(9) . . ?
Se5 Re7 S34 85.20(9) . . ?
S28 Re7 S34 74.16(13) . . ?
Se6 Re7 S37 161.55(9) . . ?
Se8 Re7 S37 88.29(10) . . ?
Se5 Re7 S37 81.12(9) . . ?
S28 Re7 S37 75.73(12) . . ?
S34 Re7 S37 79.09(12) . . ?
Se6 Re7 Re5 55.61(3) . . ?
Se8 Re7 Re5 103.47(4) . . ?
Se5 Re7 Re5 55.24(3) . . ?
S28 Re7 Re5 145.15(9) . . ?
S34 Re7 Re5 96.19(9) . . ?
S37 Re7 Re5 136.35(9) . . ?
Se6 Re7 Re6 103.86(4) . . ?
Se8 Re7 Re6 55.38(4) . . ?
Se5 Re7 Re6 55.00(3) . . ?
S28 Re7 Re6 142.73(10) . . ?
S34 Re7 Re6 140.18(8) . . ?
S37 Re7 Re6 94.55(9) . . ?
Re5 Re7 Re6 61.720(19) . . ?
Se6 Re7 Re8 54.33(3) . . ?
Se8 Re7 Re8 53.55(4) . . ?
Se5 Re7 Re8 101.21(4) . . ?
S28 Re7 Re8 107.37(9) . . ?
S34 Re7 Re8 139.91(9) . . ?
S37 Re7 Re8 140.89(9) . . ?
Re5 Re7 Re8 59.003(18) . . ?
Re6 Re7 Re8 58.759(19) . . ?
Se8 Re8 Se7 108.75(5) . . ?
Se8 Re8 Se6 103.10(5) . . ?
Se7 Re8 Se6 107.76(5) . . ?
Se8 Re8 S25 90.73(10) . . ?
Se7 Re8 S25 151.46(10) . . ?
Se6 Re8 S25 86.95(11) . . ?
Se8 Re8 S31 161.39(9) . . ?
Se7 Re8 S31 81.65(9) . . ?
Se6 Re8 S31 87.64(9) . . ?
S25 Re8 S31 74.50(12) . . ?
Se8 Re8 S40 87.07(10) . . ?
Se7 Re8 S40 83.84(10) . . ?
Se6 Re8 S40 160.63(10) . . ?
S25 Re8 S40 76.34(14) . . ?
S31 Re8 S40 78.58(13) . . ?
Se8 Re8 Re6 55.65(4) . . ?
Se7 Re8 Re6 55.36(3) . . ?
Se6 Re8 Re6 103.69(4) . . ?
S25 Re8 Re6 146.08(10) . . ?
S31 Re8 Re6 137.01(9) . . ?
S40 Re8 Re6 95.66(9) . . ?
Se8 Re8 Re5 103.72(4) . . ?
Se7 Re8 Re5 54.87(3) . . ?
Se6 Re8 Re5 55.37(3) . . ?
S25 Re8 Re5 141.61(11) . . ?
S31 Re8 Re5 94.89(9) . . ?
S40 Re8 Re5 138.69(9) . . ?
Re6 Re8 Re5 61.710(19) . . ?
Se8 Re8 Re7 54.14(4) . . ?
Se7 Re8 Re7 101.18(4) . . ?
Se6 Re8 Re7 53.87(3) . . ?
S25 Re8 Re7 107.18(10) . . ?
S31 Re8 Re7 140.70(9) . . ?
S40 Re8 Re7 140.64(9) . . ?
Re6 Re8 Re7 59.013(18) . . ?
Re5 Re8 Re7 58.723(19) . . ?
Re4 Se1 Re2 69.58(4) . . ?
Re4 Se1 Re1 72.07(4) . . ?
Re2 Se1 Re1 69.22(4) . . ?
Re2 Se2 Re3 72.12(4) . . ?
Re2 Se2 Re1 69.32(4) . . ?
Re3 Se2 Re1 69.21(4) . . ?
Re3 Se3 Re4 69.35(4) . . ?
Re3 Se3 Re2 71.97(4) . . ?
Re4 Se3 Re2 69.24(4) . . ?
Re1 Se4 Re4 72.32(4) . . ?
Re1 Se4 Re3 69.71(4) . . ?
Re4 Se4 Re3 69.30(4) . . ?
Re6 Se5 Re5 71.56(4) . . ?
Re6 Se5 Re7 69.42(4) . . ?
Re5 Se5 Re7 69.08(4) . . ?
Re7 Se6 Re5 69.06(4) . . ?
Re7 Se6 Re8 71.80(4) . . ?
Re5 Se6 Re8 69.07(4) . . ?
Re5 Se7 Re8 69.71(4) . . ?
Re5 Se7 Re6 71.69(4) . . ?
Re8 Se7 Re6 69.28(4) . . ?
Re8 Se8 Re7 72.31(4) . . ?
Re8 Se8 Re6 69.46(4) . . ?
Re7 Se8 Re6 69.37(4) . . ?
S2 S1 Re1 112.8(2) . . ?
S1 S2 S3 103.8(3) . . ?
S4 S3 S2 105.0(3) . . ?
S3 S4 Re4 113.0(2) . . ?
S6 S5 Re2 112.69(19) . . ?
S5 S6 S7 104.1(3) . . ?
S8 S7 S6 104.1(2) . . ?
S7 S8 Re3 112.6(2) . . ?
S10 S9 Re4 108.63(17) . . ?
S11 S10 S9 104.2(2) . . ?
S10 S11 Re2 106.62(18) . . ?
S13 S12 Re1 106.36(17) . . ?
S12 S13 S14 104.4(2) . . ?
S13 S14 Re2 108.58(18) . . ?
S16 S15 Re1 107.92(18) . . ?
S17 S16 S15 103.4(2) . . ?
S16 S17 Re3 107.67(19) . . ?
S19 S18 Re4 106.28(18) . . ?
S18 S19 S20 102.9(2) . . ?
S19 S20 Re3 107.83(19) . . ?
S22 S21 Re5 112.94(19) . . ?
S21 S22 S23 104.0(2) . . ?
S24 S23 S22 105.1(2) . . ?
S23 S24 Re6 114.10(18) . . ?
S26 S25 Re8 113.3(2) . . ?
S25 S26 S27 104.4(3) . . ?
S28 S27 S26 103.5(3) . . ?
S27 S28 Re7 112.13(19) . . ?
S30 S29 Re5 107.49(17) . . ?
S29 S30 S31 104.2(2) . . ?
S30 S31 Re8 106.99(18) . . ?
S33 S32 Re5 106.11(17) . . ?
S32 S33 S34 103.5(2) . . ?
S33 S34 Re7 106.43(16) . . ?
S36 S35 Re6 108.31(18) . . ?
S37 S36 S35 103.1(2) . . ?
S36 S37 Re7 107.26(18) . . ?
S39 S38 Re6 105.79(19) . . ?
S38 S39 S40 103.7(2) . . ?
S39 S40 Re8 108.13(18) . . ?
C11 N1 C12 109.6(11) . . ?
C11 N1 C13 109.5(11) . . ?
C12 N1 C13 108.9(10) . . ?
C11 N1 C14 108.9(11) . . ?
C12 N1 C14 110.2(11) . . ?
C13 N1 C14 109.8(11) . . ?
C22 N2 C24 110.8(11) . . ?
C22 N2 C23 111.4(12) . . ?
C24 N2 C23 110.5(12) . . ?
C22 N2 C21 109.1(11) . . ?
C24 N2 C21 107.1(12) . . ?
C23 N2 C21 107.9(10) . . ?
C33 N3 C32 108.9(14) . . ?
C33 N3 C34 112.8(15) . . ?
C32 N3 C34 109.1(12) . . ?
C33 N3 C31 109.7(12) . . ?
C32 N3 C31 109.5(12) . . ?
C34 N3 C31 106.7(13) . . ?
C43 N4 C44 108.1(13) . . ?
C43 N4 C42 107.6(15) . . ?
C44 N4 C42 111.6(15) . . ?
C43 N4 C41 108.2(13) . . ?
C44 N4 C41 110.5(12) . . ?
C42 N4 C41 110.8(12) . . ?
C51 N5 C52 113.1(18) . . ?
C51 N5 C54 109.3(15) . . ?
C52 N5 C54 109.3(15) . . ?
C51 N5 C53 107.7(13) . . ?
C52 N5 C53 109.0(14) . . ?
C54 N5 C53 108.3(13) . . ?
C62 N6 C61 113.0(15) . . ?
C71 N7 C72 118.5(15) . . ?
C81 N8 C82 126(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Se4 2.4337(15) . ?
Re1 Se1 2.4505(15) . ?
Re1 Se2 2.4595(14) . ?
Re1 S1 2.470(3) . ?
Re1 S15 2.496(4) . ?
Re1 S12 2.503(4) . ?
Re1 Re2 2.7824(8) . ?
Re1 Re3 2.7895(8) . ?
Re1 Re4 2.8773(8) . ?
Re2 Se2 2.4330(14) . ?
Re2 Se1 2.4482(14) . ?
Re2 Se3 2.4587(14) . ?
Re2 S5 2.467(3) . ?
Re2 S14 2.495(4) . ?
Re2 S11 2.497(4) . ?
Re2 Re4 2.7895(8) . ?
Re2 Re3 2.8758(8) . ?
Re3 Se3 2.4358(14) . ?
Re3 Se4 2.4473(15) . ?
Re3 Se2 2.4525(15) . ?
Re3 S8 2.472(4) . ?
Re3 S20 2.490(4) . ?
Re3 S17 2.495(4) . ?
Re3 Re4 2.7805(8) . ?
Re4 Se1 2.4407(15) . ?
Re4 Se4 2.4429(14) . ?
Re4 Se3 2.4515(14) . ?
Re4 S4 2.467(4) . ?
Re4 S9 2.495(3) . ?
Re4 S18 2.503(4) . ?
Re5 Se7 2.4305(14) . ?
Re5 Se5 2.4444(14) . ?
Re5 Se6 2.4557(13) . ?
Re5 S21 2.465(3) . ?
Re5 S29 2.491(3) . ?
Re5 S32 2.495(3) . ?
Re5 Re7 2.7794(7) . ?
Re5 Re8 2.7876(8) . ?
Re5 Re6 2.8563(8) . ?
Re6 Se5 2.4406(14) . ?
Re6 Se7 2.4467(14) . ?
Re6 Se8 2.4523(15) . ?
Re6 S24 2.473(3) . ?
Re6 S35 2.486(4) . ?
Re6 S38 2.498(4) . ?
Re6 Re8 2.7816(8) . ?
Re6 Re7 2.7890(7) . ?
Re7 Se6 2.4473(14) . ?
Re7 Se8 2.4487(16) . ?
Re7 Se5 2.4576(14) . ?
Re7 S28 2.466(3) . ?
Re7 S34 2.497(4) . ?
Re7 S37 2.503(3) . ?
Re7 Re8 2.8786(8) . ?
Re8 Se8 2.4303(15) . ?
Re8 Se7 2.4470(14) . ?
Re8 Se6 2.4617(15) . ?
Re8 S25 2.475(4) . ?
Re8 S31 2.496(3) . ?
Re8 S40 2.498(4) . ?
S1 S2 2.068(6) . ?
S2 S3 2.091(6) . ?
S3 S4 2.042(6) . ?
S5 S6 2.050(6) . ?
S6 S7 2.074(6) . ?
S7 S8 2.071(6) . ?
S9 S10 2.083(5) . ?
S10 S11 2.078(5) . ?
S12 S13 2.061(5) . ?
S13 S14 2.086(5) . ?
S15 S16 2.086(6) . ?
S16 S17 2.074(5) . ?
S18 S19 2.065(5) . ?
S19 S20 2.083(6) . ?
S21 S22 2.054(5) . ?
S22 S23 2.061(6) . ?
S23 S24 2.049(6) . ?
S25 S26 2.065(6) . ?
S26 S27 2.105(8) . ?
S27 S28 2.063(6) . ?
S29 S30 2.070(5) . ?
S30 S31 2.082(5) . ?
S32 S33 2.069(5) . ?
S33 S34 2.082(5) . ?
S35 S36 2.087(5) . ?
S36 S37 2.069(6) . ?
S38 S39 2.067(6) . ?
S39 S40 2.087(6) . ?
N1 C11 1.473(17) . ?
N1 C12 1.485(16) . ?
N1 C13 1.491(16) . ?
N1 C14 1.507(17) . ?
N2 C22 1.470(17) . ?
N2 C24 1.481(17) . ?
N2 C23 1.486(17) . ?
N2 C21 1.505(17) . ?
N3 C33 1.465(18) . ?
N3 C32 1.480(17) . ?
N3 C34 1.50(2) . ?
N3 C31 1.515(17) . ?
N4 C43 1.46(2) . ?
N4 C44 1.468(18) . ?
N4 C42 1.489(19) . ?
N4 C41 1.510(17) . ?
N5 C51 1.47(2) . ?
N5 C52 1.48(2) . ?
N5 C54 1.51(2) . ?
N5 C53 1.525(19) . ?
N6 C62 1.43(2) . ?
N6 C61 1.50(2) . ?
N7 C71 1.36(2) . ?
N7 C72 1.51(2) . ?
N8 C81 1.33(2) . ?
N8 C82 1.42(2) . ?
