#------------------------------------------------------------------------------
#$Date: 2015-04-01 17:14:51 +0300 (Wed, 01 Apr 2015) $
#$Revision: 134573 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/02/4300213.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_4300213
loop_
_publ_author_name
'Kie-Moon Sung'
'R. H. Holm'
_publ_section_title
;
Synthesis and Structures of Bis(dithiolene)-Tungsten(IV) Complexes
Related to the Active Sites of Tungstoenzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1275
_journal_page_last               1281
_journal_paper_doi               10.1021/ic991153u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C23 H37 N O S4 Se W'
_chemical_formula_weight         734.59
_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                103.4970(10)
_cell_angle_beta                 104.7940(10)
_cell_angle_gamma                116.1700(10)
_cell_formula_units_Z            8
_cell_length_a                   19.2516(4)
_cell_length_b                   19.2618(3)
_cell_length_c                   19.3633(4)
_cell_measurement_temperature    213(2)
_cell_volume                     5713.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24752
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    5.625
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.507
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         14884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.166
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0120P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                9058
_reflns_number_total             14884
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4300208
_cod_original_cell_volume        5713.85(19)
_cod_database_code               4300213
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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.76714(3) 0.06392(3) 0.81618(3) 0.03105(14) Uani 1 1 d . . .
Se1 Se 0.81719(8) -0.02510(8) 0.86441(8) 0.0431(4) Uani 1 1 d . . .
S1 S 0.79934(19) 0.03599(19) 0.70500(19) 0.0417(9) Uani 1 1 d . . .
O1 O 0.6327(5) -0.0273(5) 0.8795(6) 0.062(3) Uani 1 1 d . . .
W2 W 1.18715(3) 0.00892(3) 0.68982(3) 0.03137(14) Uani 1 1 d . . .
Se2 Se 1.25554(7) -0.05651(7) 0.62538(8) 0.0381(3) Uani 1 1 d . . .
S2 S 0.63373(18) 0.00795(19) 0.7149(2) 0.0420(9) Uani 1 1 d . . .
W3 W 1.23184(3) -0.42539(3) 0.81390(3) 0.03345(15) Uani 1 1 d . . .
Se3 Se 1.29598(7) -0.49959(7) 0.87303(8) 0.0403(3) Uani 1 1 d . . .
S3 S 0.91408(18) 0.17393(19) 0.8790(2) 0.0410(9) Uani 1 1 d . . .
Se4 Se 1.23099(8) 0.55325(8) 1.36878(8) 0.0453(4) Uani 1 1 d . . .
S4 S 0.75702(18) 0.17573(18) 0.88191(19) 0.0375(8) Uani 1 1 d . . .
S5 S 1.25034(19) 0.0031(2) 0.80961(19) 0.0462(9) Uani 1 1 d . . .
S6 S 1.24550(19) 0.14823(19) 0.7779(2) 0.0457(9) Uani 1 1 d . . .
S7 S 1.07432(18) -0.13083(18) 0.65873(19) 0.0383(8) Uani 1 1 d . . .
S8 S 1.07161(18) 0.01257(18) 0.61799(19) 0.0366(8) Uani 1 1 d . . .
S9 S 1.23762(18) -0.30698(18) 0.88965(19) 0.0388(9) Uani 1 1 d . . .
S10 S 1.37210(19) -0.31802(18) 0.8382(2) 0.0426(9) Uani 1 1 d . . .
S11 S 1.0912(2) -0.47642(19) 0.7316(2) 0.0505(10) Uani 1 1 d . . .
S12 S 1.2286(2) -0.48899(19) 0.69069(19) 0.0453(9) Uani 1 1 d . . .
S13 S 1.4312(2) 0.66092(19) 1.3866(2) 0.0465(9) Uani 1 1 d . . .
S14 S 1.44310(19) 0.5086(2) 1.3890(2) 0.0463(9) Uani 1 1 d . . .
S15 S 1.2888(2) 0.5466(2) 1.2125(2) 0.0481(9) Uani 1 1 d . . .
S16 S 1.2803(2) 0.3869(2) 1.2201(2) 0.0484(9) Uani 1 1 d . . .
W4 W 1.32621(3) 0.51315(3) 1.32210(3) 0.03642(15) Uani 1 1 d . . .
O2 O 1.2645(5) 0.1283(5) 0.6076(6) 0.055(3) Uani 1 1 d . . .
O4 O 1.2385(5) 0.3695(6) 1.3802(6) 0.066(3) Uani 1 1 d . . .
O3 O 1.1179(6) -0.5003(5) 0.9002(6) 0.066(3) Uani 1 1 d . . .
N1A N 1.0552(6) 0.2414(6) 0.6877(6) 0.041(3) Uani 1 1 d . . .
C3 C 0.6376(7) -0.0199(6) 0.6243(6) 0.032(3) Uani 1 1 d . . .
C1 C 0.6811(7) 0.0046(7) 0.8568(8) 0.040(3) Uani 1 1 d . . .
C48 C 1.5367(7) 0.6088(8) 1.4337(7) 0.039(3) Uani 1 1 d . . .
C51 C 1.2561(7) 0.4644(8) 1.1274(8) 0.046(4) Uani 1 1 d . . .
C16 C 1.2366(7) 0.0831(8) 0.6370(7) 0.037(3) Uani 1 1 d . . .
C10 C 0.9283(7) 0.0076(7) 0.8665(8) 0.038(3) Uani 1 1 d . . .
C17 C 1.2980(8) 0.1010(10) 0.8857(8) 0.058(4) Uani 1 1 d . . .
C52 C 1.2484(7) 0.3918(9) 1.1291(7) 0.044(4) Uani 1 1 d . . .
C24 C 0.8977(7) -0.0778(7) 0.5579(7) 0.047(4) Uani 1 1 d . . .
H24A H 0.8483 -0.1304 0.5470 0.070 Uiso 1 1 calc R . .
H24B H 0.8956 -0.0704 0.5103 0.070 Uiso 1 1 calc R . .
H24C H 0.8990 -0.0323 0.5928 0.070 Uiso 1 1 calc R . .
C2 C 0.7120(7) -0.0031(6) 0.6206(8) 0.041(3) Uani 1 1 d . . .
C25 C 1.2357(7) -0.1613(7) 0.6332(8) 0.043(4) Uani 1 1 d . . .
C11 C 0.9961(8) 0.0487(7) 0.9346(8) 0.049(4) Uani 1 1 d . . .
H11A H 0.9895 0.0649 0.9805 0.059 Uiso 1 1 calc R . .
C31 C 1.1603(7) -0.4740(7) 0.8705(8) 0.042(3) Uani 1 1 d . . .
C46 C 1.2690(7) 0.4192(8) 1.3592(8) 0.040(3) Uani 1 1 d . . .
C1A C 0.9868(9) 0.1781(8) 0.6117(8) 0.063(4) Uani 1 1 d . . .
H1AA H 0.9349 0.1483 0.6186 0.076 Uiso 1 1 calc R . .
H1AB H 1.0007 0.1373 0.5913 0.076 Uiso 1 1 calc R . .
C18 C 1.3006(8) 0.1659(8) 0.8718(8) 0.049(4) Uani 1 1 d . . .
C7 C 0.8540(7) 0.2717(7) 0.9214(8) 0.043(4) Uani 1 1 d . . .
C12 C 1.0752(8) 0.0678(8) 0.9386(9) 0.061(4) Uani 1 1 d . . .
H12A H 1.1212 0.0966 0.9867 0.073 Uiso 1 1 calc R . .
C23 C 0.8987(6) -0.2214(7) 0.5977(7) 0.047(4) Uani 1 1 d . . .
H23A H 0.8495 -0.2203 0.5725 0.071 Uiso 1 1 calc R . .
H23B H 0.9001 -0.2260 0.6463 0.071 Uiso 1 1 calc R . .
H23C H 0.8962 -0.2690 0.5648 0.071 Uiso 1 1 calc R . .
C33 C 1.3873(7) -0.2193(7) 0.8839(7) 0.039(3) Uani 1 1 d . . .
C22 C 0.9762(7) -0.0784(7) 0.5950(6) 0.029(3) Uani 1 1 d . . .
C21 C 0.9768(7) -0.1421(7) 0.6124(7) 0.036(3) Uani 1 1 d . . .
C34 C 1.3377(7) -0.1330(7) 0.9476(8) 0.051(4) Uani 1 1 d . . .
H34A H 1.3903 -0.0869 0.9540 0.077 Uiso 1 1 calc R . .
H34B H 1.3366 -0.1283 0.9977 0.077 Uiso 1 1 calc R . .
H34C H 1.2913 -0.1316 0.9161 0.077 Uiso 1 1 calc R . .
C55 C 1.2481(8) 0.6560(8) 1.3563(8) 0.042(3) Uani 1 1 d . . .
C32 C 1.3299(7) -0.2139(7) 0.9087(7) 0.037(3) Uani 1 1 d . . .
C37 C 1.1300(9) -0.5310(7) 0.6182(8) 0.057(4) Uani 1 1 d . . .
C13 C 1.0860(9) 0.0441(9) 0.8712(11) 0.065(5) Uani 1 1 d . . .
H13A H 1.1390 0.0554 0.8734 0.078 Uiso 1 1 calc R . .
C40 C 1.3940(8) -0.4893(7) 0.8564(8) 0.038(3) Uani 1 1 d . . .
N1B N 1.5205(6) 0.1919(6) 0.8043(5) 0.035(3) Uani 1 1 d . . .
C6 C 0.9235(8) 0.2698(7) 0.9201(8) 0.045(4) Uani 1 1 d . . .
C15 C 0.9398(8) -0.0148(7) 0.7970(8) 0.047(4) Uani 1 1 d . . .
H15A H 0.8941 -0.0420 0.7488 0.057 Uiso 1 1 calc R . .
C7A C 1.1414(7) 0.2899(7) 0.6841(8) 0.059(4) Uani 1 1 d . . .
H7AA H 1.1395 0.3272 0.6585 0.071 Uiso 1 1 calc R . .
H7AB H 1.1843 0.3251 0.7370 0.071 Uiso 1 1 calc R . .
C60 C 1.2110(8) 0.6548(8) 1.2868(8) 0.050(4) Uani 1 1 d . . .
H60A H 1.1772 0.6037 1.2437 0.060 Uiso 1 1 calc R . .
C47 C 1.5287(7) 0.6734(8) 1.4296(7) 0.043(4) Uani 1 1 d . . .
C28 C 1.2215(9) -0.3083(10) 0.6406(12) 0.076(5) Uani 1 1 d . . .
H28A H 1.2189 -0.3567 0.6438 0.092 Uiso 1 1 calc R . .
C3A C 1.0592(9) 0.1950(8) 0.7416(9) 0.060(4) Uani 1 1 d . . .
H3AA H 1.0031 0.1646 0.7410 0.072 Uiso 1 1 calc R . .
H3AB H 1.0710 0.1532 0.7190 0.072 Uiso 1 1 calc R . .
C4 C 0.7258(7) -0.0103(7) 0.5455(7) 0.051(4) Uani 1 1 d . . .
H4A H 0.6732 -0.0323 0.5027 0.076 Uiso 1 1 calc R . .
H4B H 0.7460 -0.0476 0.5359 0.076 Uiso 1 1 calc R . .
H4C H 0.7670 0.0444 0.5507 0.076 Uiso 1 1 calc R . .
C5A C 1.0404(8) 0.3099(7) 0.7231(8) 0.052(4) Uani 1 1 d . . .
H5AA H 1.0849 0.3464 0.7751 0.063 Uiso 1 1 calc R . .
H5AB H 1.0458 0.3438 0.6925 0.063 Uiso 1 1 calc R . .
C57 C 1.3115(9) 0.8067(9) 1.4102(10) 0.071(5) Uani 1 1 d . . .
H57A H 1.3459 0.8587 1.4523 0.085 Uiso 1 1 calc R . .
C49 C 1.6045(7) 0.7632(8) 1.4640(8) 0.065(4) Uani 1 1 d . . .
H49A H 1.6556 0.7641 1.4864 0.097 Uiso 1 1 calc R . .
H49B H 1.5989 0.7982 1.5037 0.097 Uiso 1 1 calc R . .
H49C H 1.6070 0.7842 1.4238 0.097 Uiso 1 1 calc R . .
C4A C 1.1215(9) 0.2453(9) 0.8246(8) 0.072(5) Uani 1 1 d . . .
H4AA H 1.1165 0.2083 0.8514 0.108 Uiso 1 1 calc R . .
H4AB H 1.1100 0.2861 0.8490 0.108 Uiso 1 1 calc R . .
H4AC H 1.1779 0.2737 0.8270 0.108 Uiso 1 1 calc R . .
C26 C 1.2253(7) -0.2205(8) 0.5672(7) 0.051(4) Uani 1 1 d . . .
H26A H 1.2231 -0.2114 0.5217 0.061 Uiso 1 1 calc R . .
C35 C 1.4629(7) -0.1442(7) 0.8889(8) 0.059(4) Uani 1 1 d . . .
H35A H 1.4650 -0.0940 0.9151 0.089 Uiso 1 1 calc R . .
H35B H 1.4588 -0.1490 0.8373 0.089 Uiso 1 1 calc R . .
H35C H 1.5135 -0.1413 0.9174 0.089 Uiso 1 1 calc R . .
C50 C 1.6167(7) 0.6107(8) 1.4658(8) 0.060(4) Uani 1 1 d . . .
H50A H 1.6641 0.6679 1.4890 0.090 Uiso 1 1 calc R . .
H50B H 1.6226 0.5780 1.4246 0.090 Uiso 1 1 calc R . .
H50C H 1.6151 0.5874 1.5045 0.090 Uiso 1 1 calc R . .
C3B C 1.5882(8) 0.2564(8) 0.8844(8) 0.064(4) Uani 1 1 d . . .
H3BA H 1.6269 0.2383 0.9013 0.077 Uiso 1 1 calc R . .
H3BB H 1.6204 0.3095 0.8804 0.077 Uiso 1 1 calc R . .
C1B C 1.5642(8) 0.1890(9) 0.7495(9) 0.062(4) Uani 1 1 d . . .
H1BA H 1.5941 0.2447 0.7495 0.074 Uiso 1 1 calc R . .
H1BB H 1.6063 0.1760 0.7701 0.074 Uiso 1 1 calc R . .
C59 C 1.2211(9) 0.7253(10) 1.2776(9) 0.060(4) Uani 1 1 d . . .
H59A H 1.1934 0.7217 1.2287 0.071 Uiso 1 1 calc R . .
C5 C 0.5572(8) -0.0515(8) 0.5559(8) 0.059(4) Uani 1 1 d . . .
H5A H 0.5652 -0.0644 0.5087 0.089 Uiso 1 1 calc R . .
H5B H 0.5434 -0.0089 0.5612 0.089 Uiso 1 1 calc R . .
H5C H 0.5117 -0.1015 0.5542 0.089 Uiso 1 1 calc R . .
C27 C 1.2181(8) -0.2957(9) 0.5734(10) 0.069(5) Uani 1 1 d . . .
H27A H 1.2110 -0.3368 0.5310 0.082 Uiso 1 1 calc R . .
C56 C 1.3007(8) 0.7322(8) 1.4206(8) 0.054(4) Uani 1 1 d . . .
H56A H 1.3282 0.7347 1.4690 0.065 Uiso 1 1 calc R . .
C6A C 0.9564(8) 0.2795(8) 0.7282(9) 0.074(5) Uani 1 1 d . . .
H6AA H 0.9528 0.3270 0.7511 0.111 Uiso 1 1 calc R . .
H6AB H 0.9509 0.2474 0.7598 0.111 Uiso 1 1 calc R . .
H6AC H 0.9116 0.2446 0.6769 0.111 Uiso 1 1 calc R . .
C36 C 1.0684(8) -0.5274(7) 0.6365(8) 0.052(4) Uani 1 1 d . . .
C9 C 0.8508(8) 0.3492(7) 0.9529(7) 0.059(4) Uani 1 1 d . . .
H9A H 0.9067 0.3986 0.9737 0.088 Uiso 1 1 calc R . .
H9B H 0.8307 0.3464 0.9933 0.088 Uiso 1 1 calc R . .
H9C H 0.8131 0.3517 0.9116 0.088 Uiso 1 1 calc R . .
C2B C 1.5074(9) 0.1269(9) 0.6671(8) 0.076(5) Uani 1 1 d . . .
H2BA H 1.5407 0.1297 0.6373 0.113 Uiso 1 1 calc R . .
H2BB H 1.4665 0.1401 0.6452 0.113 Uiso 1 1 calc R . .
H2BC H 1.4785 0.0711 0.6660 0.113 Uiso 1 1 calc R . .
C58 C 1.2711(10) 0.8013(10) 1.3386(12) 0.069(5) Uani 1 1 d . . .
H58A H 1.2777 0.8497 1.3315 0.083 Uiso 1 1 calc R . .
C7B C 1.4563(7) 0.2138(8) 0.7768(8) 0.053(4) Uani 1 1 d . . .
H7BA H 1.4269 0.2104 0.8110 0.063 Uiso 1 1 calc R . .
H7BB H 1.4147 0.1713 0.7252 0.063 Uiso 1 1 calc R . .
C41 C 1.3912(9) -0.5149(9) 0.7819(10) 0.073(5) Uani 1 1 d . . .
H41A H 1.3431 -0.5314 0.7393 0.088 Uiso 1 1 calc R . .
C5B C 1.4707(8) 0.1064(8) 0.8064(8) 0.054(4) Uani 1 1 d . . .
H5BA H 1.4438 0.1116 0.8418 0.064 Uiso 1 1 calc R . .
H5BB H 1.4258 0.0677 0.7549 0.064 Uiso 1 1 calc R . .
C53 C 1.2410(8) 0.4809(9) 1.0538(8) 0.070(5) Uani 1 1 d . . .
H53A H 1.2241 0.4319 1.0104 0.105 Uiso 1 1 calc R . .
H53B H 1.2924 0.5282 1.0596 0.105 Uiso 1 1 calc R . .
H53C H 1.1970 0.4930 1.0449 0.105 Uiso 1 1 calc R . .
N1D N 1.0132(6) -0.2640(6) 0.8299(6) 0.044(3) Uani 1 1 d . . .
N1C N 1.4766(7) 0.2820(7) 1.3182(7) 0.049(3) Uani 1 1 d . . .
C6C C 1.5554(9) 0.2071(9) 1.3528(10) 0.089(6) Uani 1 1 d . . .
H6CA H 1.5813 0.1805 1.3308 0.133 Uiso 1 1 calc R . .
H6CB H 1.5098 0.1667 1.3608 0.133 Uiso 1 1 calc R . .
H6CC H 1.5969 0.2532 1.4018 0.133 Uiso 1 1 calc R . .
C19 C 1.3373(9) 0.1023(9) 0.9668(8) 0.075(5) Uani 1 1 d . . .
H19A H 1.3620 0.1572 1.0062 0.112 Uiso 1 1 calc R . .
H19B H 1.3804 0.0895 0.9684 0.112 Uiso 1 1 calc R . .
H19C H 1.2939 0.0610 0.9761 0.112 Uiso 1 1 calc R . .
C3C C 1.5365(11) 0.3527(11) 1.4017(11) 0.113(7) Uani 1 1 d . . .
H3CA H 1.5096 0.3829 1.4156 0.135 Uiso 1 1 calc R . .
H3CB H 1.5416 0.3261 1.4380 0.135 Uiso 1 1 calc R . .
C14 C 1.0182(9) 0.0039(9) 0.8014(9) 0.063(4) Uani 1 1 d . . .
H14A H 1.0254 -0.0111 0.7557 0.076 Uiso 1 1 calc R . .
C8C C 1.3989(11) 0.2590(10) 1.1809(9) 0.103(7) Uani 1 1 d . . .
H8CA H 1.3951 0.2882 1.1474 0.155 Uiso 1 1 calc R . .
H8CB H 1.3451 0.2291 1.1835 0.155 Uiso 1 1 calc R . .
H8CC H 1.4139 0.2198 1.1604 0.155 Uiso 1 1 calc R . .
C4B C 1.5566(9) 0.2716(9) 0.9459(8) 0.085(5) Uani 1 1 d . . .
H4BA H 1.6038 0.3136 0.9942 0.127 Uiso 1 1 calc R . .
H4BB H 1.5264 0.2201 0.9521 0.127 Uiso 1 1 calc R . .
H4BC H 1.5192 0.2909 0.9306 0.127 Uiso 1 1 calc R . .
C43 C 1.5314(11) -0.4906(10) 0.8332(13) 0.081(6) Uani 1 1 d . . .
H43A H 1.5770 -0.4925 0.8270 0.097 Uiso 1 1 calc R . .
C30 C 1.2379(9) -0.1768(9) 0.6977(9) 0.066(4) Uani 1 1 d . . .
H30A H 1.2461 -0.1360 0.7411 0.079 Uiso 1 1 calc R . .
C20 C 1.3389(8) 0.2511(8) 0.9326(8) 0.083(5) Uani 1 1 d . . .
H20A H 1.3675 0.2536 0.9825 0.125 Uiso 1 1 calc R . .
H20B H 1.2951 0.2620 0.9339 0.125 Uiso 1 1 calc R . .
H20C H 1.3789 0.2928 0.9208 0.125 Uiso 1 1 calc R . .
C2D C 0.9336(8) -0.1896(8) 0.8465(8) 0.069(5) Uani 1 1 d . . .
H2DA H 0.9081 -0.1636 0.8222 0.104 Uiso 1 1 calc R A 1
H2DB H 0.9778 -0.1490 0.8969 0.104 Uiso 1 1 calc R A 1
H2DC H 0.8913 -0.2361 0.8519 0.104 Uiso 1 1 calc R A 1
C42 C 1.4598(12) -0.5162(11) 0.7698(11) 0.085(6) Uani 1 1 d . . .
H42A H 1.4569 -0.5341 0.7196 0.102 Uiso 1 1 calc R . .
C6B C 1.5203(10) 0.0679(9) 0.8308(10) 0.091(6) Uani 1 1 d . . .
H6BA H 1.4829 0.0140 0.8299 0.137 Uiso 1 1 calc R . .
H6BB H 1.5636 0.1043 0.8826 0.137 Uiso 1 1 calc R . .
H6BC H 1.5460 0.0606 0.7955 0.137 Uiso 1 1 calc R . .
C54 C 1.2219(8) 0.3152(8) 1.0610(9) 0.087(6) Uani 1 1 d . . .
H54A H 1.2065 0.3234 1.0137 0.130 Uiso 1 1 calc R . .
H54B H 1.1741 0.2666 1.0586 0.130 Uiso 1 1 calc R . .
H54C H 1.2682 0.3065 1.0672 0.130 Uiso 1 1 calc R . .
C39 C 1.1225(9) -0.5659(9) 0.5344(8) 0.084(5) Uani 1 1 d . . .
H39A H 1.0663 -0.5871 0.4978 0.127 Uiso 1 1 calc R . .
H39B H 1.1331 -0.6107 0.5279 0.127 Uiso 1 1 calc R . .
H39C H 1.1633 -0.5216 0.5255 0.127 Uiso 1 1 calc R . .
C29 C 1.2285(10) -0.2512(10) 0.7024(10) 0.077(5) Uani 1 1 d . . .
H29A H 1.2271 -0.2615 0.7468 0.092 Uiso 1 1 calc R . .
C8 C 1.0097(8) 0.3476(8) 0.9507(8) 0.069(5) Uani 1 1 d . . .
H8A H 1.0071 0.3965 0.9709 0.103 Uiso 1 1 calc R . .
H8B H 1.0283 0.3501 0.9093 0.103 Uiso 1 1 calc R . .
H8C H 1.0490 0.3461 0.9915 0.103 Uiso 1 1 calc R . .
C2C C 1.3373(10) 0.2480(10) 1.3293(10) 0.105(7) Uani 1 1 d . . .
H2CA H 1.2878 0.2014 1.3272 0.157 Uiso 1 1 calc R . .
H2CB H 1.3208 0.2652 1.2885 0.157 Uiso 1 1 calc R . .
H2CC H 1.3643 0.2943 1.3789 0.157 Uiso 1 1 calc R . .
C8A C 1.1684(9) 0.2397(9) 0.6443(10) 0.093(6) Uani 1 1 d . . .
H8AA H 1.2232 0.2763 0.6463 0.139 Uiso 1 1 calc R . .
H8AB H 1.1282 0.2066 0.5909 0.139 Uiso 1 1 calc R . .
H8AC H 1.1717 0.2030 0.6693 0.139 Uiso 1 1 calc R . .
C8B C 1.4889(9) 0.2996(9) 0.7729(10) 0.091(6) Uani 1 1 d . . .
H8BA H 1.4422 0.3066 0.7543 0.136 Uiso 1 1 calc R . .
H8BB H 1.5167 0.3037 0.7380 0.136 Uiso 1 1 calc R . .
H8BC H 1.5285 0.3429 0.8239 0.136 Uiso 1 1 calc R . .
C2A C 0.9704(9) 0.2158(9) 0.5512(9) 0.092(6) Uani 1 1 d . . .
H2AA H 0.9253 0.1713 0.5028 0.137 Uiso 1 1 calc R . .
H2AB H 1.0211 0.2445 0.5432 0.137 Uiso 1 1 calc R . .
H2AC H 0.9549 0.2550 0.5702 0.137 Uiso 1 1 calc R . .
C38 C 0.9793(9) -0.5628(9) 0.5781(9) 0.100(6) Uani 1 1 d . . .
H38A H 0.9736 -0.5892 0.5266 0.150 Uiso 1 1 calc R . .
H38B H 0.9692 -0.5179 0.5805 0.150 Uiso 1 1 calc R . .
H38C H 0.9388 -0.6037 0.5902 0.150 Uiso 1 1 calc R . .
C4C C 1.6237(9) 0.4155(9) 1.4128(10) 0.098(6) Uani 1 1 d . . .
H4CA H 1.6544 0.4575 1.4652 0.147 Uiso 1 1 calc R . .
H4CB H 1.6199 0.4421 1.3769 0.147 Uiso 1 1 calc R . .
H4CC H 1.6530 0.3873 1.4033 0.147 Uiso 1 1 calc R . .
C45 C 1.4653(9) -0.4627(9) 0.9156(10) 0.082(5) Uani 1 1 d . . .
H45A H 1.4704 -0.4433 0.9664 0.099 Uiso 1 1 calc R . .
C5C C 1.5220(11) 0.2388(11) 1.2992(11) 0.115(7) Uani 1 1 d . . .
H5CA H 1.4834 0.1912 1.2495 0.138 Uiso 1 1 calc R . .
H5CB H 1.5694 0.2778 1.2913 0.138 Uiso 1 1 calc R . .
C1C C 1.3982(10) 0.2216(11) 1.3191(11) 0.109(6) Uani 1 1 d . . .
H1CA H 1.4132 0.2040 1.3608 0.131 Uiso 1 1 calc R . .
H1CB H 1.3679 0.1722 1.2706 0.131 Uiso 1 1 calc R . .
C7C C 1.4671(14) 0.3230(11) 1.2628(13) 0.127(9) Uani 1 1 d . . .
H7CA H 1.5210 0.3539 1.2596 0.152 Uiso 1 1 calc R . .
H7CB H 1.4522 0.3632 1.2827 0.152 Uiso 1 1 calc R . .
C44 C 1.5327(9) -0.4637(10) 0.9021(12) 0.109(8) Uani 1 1 d . . .
H44A H 1.5818 -0.4438 0.9451 0.130 Uiso 1 1 calc R . .
C1D C 0.9716(13) -0.2219(14) 0.7957(13) 0.040(5) Uani 0.548(8) 1 d P B 1
H1DA H 0.9272 -0.2615 0.7450 0.048 Uiso 0.548(8) 1 d PR B 1
H1DB H 1.0129 -0.1751 0.7898 0.048 Uiso 0.548(8) 1 d PR B 1
C4D C 1.0020(8) -0.3392(8) 0.6965(8) 0.061(4) Uani 1 1 d . . .
H4DA H 1.0332 -0.3447 0.6661 0.092 Uiso 1 1 calc R B 1
H4DB H 0.9673 -0.3199 0.6740 0.092 Uiso 1 1 calc R B 1
H4DC H 0.9666 -0.3930 0.6968 0.092 Uiso 1 1 calc R B 1
C6D C 1.1433(8) -0.1174(8) 0.9291(9) 0.076(5) Uani 1 1 d . . .
H6DA H 1.1942 -0.1141 0.9575 0.113 Uiso 1 1 calc R B .
H6DB H 1.1222 -0.0992 0.9649 0.113 Uiso 1 1 calc R . .
H6DC H 1.1553 -0.0818 0.9010 0.113 Uiso 1 1 calc R . .
C3D C 1.0613(14) -0.2786(15) 0.7761(14) 0.054(6) Uani 0.548(8) 1 d P B 1
H3DA H 1.0973 -0.2970 0.7981 0.064 Uiso 0.548(8) 1 d PR B 1
H3DB H 1.0964 -0.2257 0.7742 0.064 Uiso 0.548(8) 1 d PR B 1
C5D C 1.0879(11) -0.1928(12) 0.882(2) 0.33(3) Uani 1 1 d . B .
H5DA H 1.1018 -0.2181 0.9166 0.393 Uiso 1 1 calc R . .
H5DB H 1.1191 -0.1957 0.8500 0.393 Uiso 1 1 calc R . .
C1F C 0.9560(15) -0.2467(16) 0.8698(15) 0.040(5) Uani 0.452(8) 1 d P B 2
H1FA H 0.9846 -0.2247 0.9254 0.048 Uiso 0.452(8) 1 d PR B 2
H1FB H 0.9044 -0.2997 0.8530 0.048 Uiso 0.452(8) 1 d PR B 2
C3F C 0.9585(17) -0.3117(18) 0.7485(17) 0.054(6) Uani 0.452(8) 1 d P B 2
H3FA H 0.9443 -0.2752 0.7306 0.064 Uiso 0.452(8) 1 d PR B 2
H3FB H 0.9068 -0.3599 0.7410 0.064 Uiso 0.452(8) 1 d PR B 2
C8D C 0.9769(9) -0.4018(8) 0.8464(8) 0.066(4) Uani 1 1 d . . .
H8DA H 0.9292 -0.4501 0.8445 0.099 Uiso 1 1 calc R B 1
H8DB H 1.0226 -0.3742 0.8971 0.099 Uiso 1 1 calc R B 1
H8DC H 0.9950 -0.4196 0.8077 0.099 Uiso 1 1 calc R B 1
C7D C 0.9528(14) -0.3444(13) 0.8317(15) 0.048(5) Uani 0.548(8) 1 d P B 1
H7DA H 0.9056 -0.3757 0.7817 0.057 Uiso 0.548(8) 1 d PR B 1
H7DB H 0.9316 -0.3304 0.8691 0.057 Uiso 0.548(8) 1 d PR B 1
C7F C 1.0365(17) -0.3184(17) 0.8641(18) 0.048(5) Uani 0.452(8) 1 d P B 2
H7FA H 1.0571 -0.2901 0.9194 0.057 Uiso 0.452(8) 1 d PR B 2
H7FB H 1.0835 -0.3166 0.8540 0.057 Uiso 0.452(8) 1 d PR B 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'
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'
W W -0.8490 6.8722 '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
C1 W1 S4 79.6(3) . . ?
C1 W1 S2 75.2(4) . . ?
S4 W1 S2 89.26(10) . . ?
C1 W1 S3 133.0(4) . . ?
S4 W1 S3 80.20(10) . . ?
S2 W1 S3 146.09(12) . . ?
C1 W1 S1 139.7(3) . . ?
S4 W1 S1 131.40(11) . . ?
S2 W1 S1 79.79(11) . . ?
S3 W1 S1 83.33(11) . . ?
C1 W1 Se1 77.7(3) . . ?
S4 W1 Se1 131.74(9) . . ?
S2 W1 Se1 124.29(8) . . ?
S3 W1 Se1 85.12(9) . . ?
S1 W1 Se1 91.46(8) . . ?
C10 Se1 W1 110.6(4) . . ?
C2 S1 W1 110.3(4) . . ?
C16 W2 S8 77.5(3) . . ?
C16 W2 S6 74.3(3) . . ?
S8 W2 S6 88.70(11) . . ?
C16 W2 S5 131.4(3) . . ?
S8 W2 S5 142.24(10) . . ?
S6 W2 S5 79.43(12) . . ?
C16 W2 S7 140.1(4) . . ?
S8 W2 S7 80.48(10) . . ?
S6 W2 S7 138.05(10) . . ?
S5 W2 S7 84.81(11) . . ?
C16 W2 Se2 76.4(3) . . ?
S8 W2 Se2 122.41(8) . . ?
S6 W2 Se2 130.45(8) . . ?
S5 W2 Se2 91.43(8) . . ?
S7 W2 Se2 88.23(7) . . ?
C25 Se2 W2 115.3(3) . . ?
C3 S2 W1 110.7(4) . . ?
C31 W3 S9 78.2(3) . . ?
C31 W3 S11 74.3(4) . . ?
S9 W3 S11 88.60(11) . . ?
C31 W3 S12 131.3(3) . . ?
S9 W3 S12 141.84(12) . . ?
S11 W3 S12 79.67(12) . . ?
C31 W3 S10 141.3(4) . . ?
S9 W3 S10 80.74(10) . . ?
S11 W3 S10 137.21(13) . . ?
S12 W3 S10 83.68(11) . . ?
C31 W3 Se3 76.4(3) . . ?
S9 W3 Se3 122.78(9) . . ?
S11 W3 Se3 130.68(9) . . ?
S12 W3 Se3 91.21(9) . . ?
S10 W3 Se3 88.51(9) . . ?
C40 Se3 W3 116.0(4) . . ?
C6 S3 W1 109.3(4) . . ?
C55 Se4 W4 109.2(3) . . ?
C7 S4 W1 111.0(4) . . ?
C17 S5 W2 109.2(6) . . ?
C18 S6 W2 112.0(5) . . ?
C21 S7 W2 109.3(4) . . ?
C22 S8 W2 110.9(4) . . ?
C32 S9 W3 111.0(4) . . ?
C33 S10 W3 108.4(4) . . ?
C36 S11 W3 111.7(5) . . ?
C37 S12 W3 109.6(5) . . ?
C47 S13 W4 108.3(4) . . ?
C48 S14 W4 111.5(5) . . ?
C51 S15 W4 110.2(5) . . ?
C52 S16 W4 111.4(5) . . ?
C46 W4 S14 79.6(3) . . ?
C46 W4 S16 75.2(4) . . ?
S14 W4 S16 88.27(12) . . ?
C46 W4 S15 137.4(4) . . ?
S14 W4 S15 133.81(11) . . ?
S16 W4 S15 79.87(12) . . ?
C46 W4 S13 134.4(4) . . ?
S14 W4 S13 80.24(12) . . ?
S16 W4 S13 144.14(11) . . ?
S15 W4 S13 83.94(12) . . ?
C46 W4 Se4 78.8(3) . . ?
S14 W4 Se4 131.73(9) . . ?
S16 W4 Se4 126.16(8) . . ?
S15 W4 Se4 89.19(8) . . ?
S13 W4 Se4 85.06(8) . . ?
C1A N1A C5A 112.7(10) . . ?
C1A N1A C7A 113.2(10) . . ?
C5A N1A C7A 103.9(9) . . ?
C1A N1A C3A 106.9(10) . . ?
C5A N1A C3A 109.1(9) . . ?
C7A N1A C3A 111.0(10) . . ?
C2 C3 C5 125.1(11) . . ?
C2 C3 S2 119.4(9) . . ?
C5 C3 S2 115.0(8) . . ?
O1 C1 W1 178.6(11) . . ?
C47 C48 C50 127.4(11) . . ?
C47 C48 S14 116.6(10) . . ?
C50 C48 S14 115.7(9) . . ?
C52 C51 C53 123.4(13) . . ?
C52 C51 S15 120.3(11) . . ?
C53 C51 S15 116.2(10) . . ?
O2 C16 W2 177.4(10) . . ?
C11 C10 C15 118.3(10) . . ?
C11 C10 Se1 120.2(9) . . ?
C15 C10 Se1 121.5(10) . . ?
C18 C17 C19 125.7(14) . . ?
C18 C17 S5 121.1(12) . . ?
C19 C17 S5 113.1(12) . . ?
C51 C52 C54 126.9(14) . . ?
C51 C52 S16 118.0(10) . . ?
C54 C52 S16 114.8(11) . . ?
C3 C2 C4 123.4(11) . . ?
C3 C2 S1 119.5(10) . . ?
C4 C2 S1 117.0(8) . . ?
C30 C25 C26 120.2(13) . . ?
C30 C25 Se2 124.8(10) . . ?
C26 C25 Se2 114.8(11) . . ?
C10 C11 C12 121.9(12) . . ?
O3 C31 W3 176.7(12) . . ?
O4 C46 W4 178.9(12) . . ?
N1A C1A C2A 113.5(11) . . ?
C17 C18 C20 124.9(15) . . ?
C17 C18 S6 117.8(10) . . ?
C20 C18 S6 116.8(12) . . ?
C6 C7 C9 126.7(11) . . ?
C6 C7 S4 118.1(9) . . ?
C9 C7 S4 115.2(8) . . ?
C11 C12 C13 119.9(14) . . ?
C32 C33 C35 122.8(10) . . ?
C32 C33 S10 120.3(9) . . ?
C35 C33 S10 116.7(8) . . ?
C21 C22 C24 125.0(10) . . ?
C21 C22 S8 119.7(9) . . ?
C24 C22 S8 115.2(8) . . ?
C22 C21 C23 123.9(11) . . ?
C22 C21 S7 119.0(9) . . ?
C23 C21 S7 117.0(9) . . ?
C60 C55 C56 119.5(13) . . ?
C60 C55 Se4 121.4(11) . . ?
C56 C55 Se4 119.0(11) . . ?
C33 C32 C34 123.7(10) . . ?
C33 C32 S9 118.7(9) . . ?
C34 C32 S9 117.4(8) . . ?
C36 C37 C39 124.9(13) . . ?
C36 C37 S12 120.2(11) . . ?
C39 C37 S12 114.8(11) . . ?
C14 C13 C12 119.0(12) . . ?
C45 C40 C41 117.2(12) . . ?
C45 C40 Se3 121.2(11) . . ?
C41 C40 Se3 121.4(10) . . ?
C7B N1B C3B 111.0(9) . . ?
C7B N1B C1B 110.9(9) . . ?
C3B N1B C1B 107.8(9) . . ?
C7B N1B C5B 104.8(9) . . ?
C3B N1B C5B 110.8(10) . . ?
C1B N1B C5B 111.6(9) . . ?
C7 C6 C8 123.2(11) . . ?
C7 C6 S3 120.0(9) . . ?
C8 C6 S3 116.8(9) . . ?
C14 C15 C10 119.6(13) . . ?
C8A C7A N1A 116.6(10) . . ?
C55 C60 C59 122.1(14) . . ?
C48 C47 C49 122.4(12) . . ?
C48 C47 S13 122.3(10) . . ?
C49 C47 S13 115.3(10) . . ?
C29 C28 C27 120.9(15) . . ?
C4A C3A N1A 118.6(11) . . ?
C6A C5A N1A 115.4(10) . . ?
C58 C57 C56 119.8(14) . . ?
C25 C26 C27 116.3(13) . . ?
C4B C3B N1B 115.6(10) . . ?
C2B C1B N1B 115.8(10) . . ?
C58 C59 C60 120.9(15) . . ?
C28 C27 C26 121.3(15) . . ?
C55 C56 C57 118.0(14) . . ?
C37 C36 C38 124.9(14) . . ?
C37 C36 S11 118.8(11) . . ?
C38 C36 S11 116.3(10) . . ?
C59 C58 C57 119.6(14) . . ?
N1B C7B C8B 116.9(10) . . ?
C40 C41 C42 121.1(15) . . ?
C6B C5B N1B 116.1(10) . . ?
C5D N1D C3F 144(2) . . ?
C5D N1D C7D 136(2) . . ?
C3F N1D C7D 79.7(15) . . ?
C5D N1D C1D 97.5(16) . . ?
C3F N1D C1D 67.0(14) . . ?
C7D N1D C1D 114.0(13) . . ?
C5D N1D C7F 91.6(18) . . ?
C3F N1D C7F 109.8(18) . . ?
C7D N1D C7F 53.9(13) . . ?
C1D N1D C7F 167.6(15) . . ?
C5D N1D C3D 88.4(15) . . ?
C3F N1D C3D 66.2(14) . . ?
C7D N1D C3D 111.5(13) . . ?
C1D N1D C3D 104.6(14) . . ?
C7F N1D C3D 84.0(14) . . ?
C5D N1D C1F 95.9(15) . . ?
C3F N1D C1F 105.2(15) . . ?
C7D N1D C1F 72.2(12) . . ?
C1D N1D C1F 64.8(12) . . ?
C7F N1D C1F 106.0(16) . . ?
C3D N1D C1F 168.9(16) . . ?
C1C N1C C7C 115.7(14) . . ?
C1C N1C C5C 108.8(12) . . ?
C7C N1C C5C 108.6(12) . . ?
C1C N1C C3C 109.2(12) . . ?
C7C N1C C3C 108.2(13) . . ?
C5C N1C C3C 106.0(12) . . ?
C4C C3C N1C 116.0(14) . . ?
C15 C14 C13 121.3(13) . . ?
C44 C43 C42 117.5(15) . . ?
C25 C30 C29 122.9(14) . . ?
C1F C2D C1D 67.5(13) . . ?
C43 C42 C41 119.3(16) . . ?
C28 C29 C30 118.2(15) . . ?
C40 C45 C44 120.5(15) . . ?
C6C C5C N1C 121.1(16) . . ?
N1C C1C C2C 118.7(14) . . ?
N1C C7C C8C 112.5(14) . . ?
C43 C44 C45 124.4(17) . . ?
N1D C1D C2D 112.9(15) . . ?
C3D C4D C3F 66.0(14) . . ?
C4D C3D N1D 112.2(15) . . ?
C6D C5D N1D 162.5(19) . . ?
C2D C1F N1D 112.2(17) . . ?
N1D C3F C4D 114.1(18) . . ?
C7F C8D C7D 57.9(14) . . ?
C8D C7D N1D 121.9(16) . . ?
C8D C7F N1D 122(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
W1 C1 2.022(13) . ?
W1 S4 2.348(3) . ?
W1 S2 2.367(3) . ?
W1 S3 2.393(3) . ?
W1 S1 2.397(3) . ?
W1 Se1 2.5468(14) . ?
Se1 C10 1.931(10) . ?
S1 C2 1.724(13) . ?
O1 C1 1.125(12) . ?
W2 C16 1.993(14) . ?
W2 S8 2.343(3) . ?
W2 S6 2.366(3) . ?
W2 S5 2.382(4) . ?
W2 S7 2.397(3) . ?
W2 Se2 2.5391(12) . ?
Se2 C25 1.932(12) . ?
S2 C3 1.741(11) . ?
W3 C31 2.022(14) . ?
W3 S9 2.345(3) . ?
W3 S11 2.357(3) . ?
W3 S12 2.385(3) . ?
W3 S10 2.400(3) . ?
W3 Se3 2.5450(14) . ?
Se3 C40 1.928(12) . ?
S3 C6 1.738(11) . ?
Se4 C55 1.943(13) . ?
Se4 W4 2.5579(12) . ?
S4 C7 1.748(12) . ?
S5 C17 1.748(15) . ?
S6 C18 1.719(15) . ?
S7 C21 1.752(12) . ?
S8 C22 1.739(11) . ?
S9 C32 1.747(11) . ?
S10 C33 1.754(12) . ?
S11 C36 1.706(14) . ?
S12 C37 1.727(14) . ?
S13 C47 1.727(13) . ?
S13 W4 2.392(3) . ?
S14 C48 1.754(12) . ?
S14 W4 2.342(3) . ?
S15 C51 1.730(13) . ?
S15 W4 2.389(4) . ?
S16 C52 1.750(14) . ?
S16 W4 2.359(3) . ?
W4 C46 2.062(14) . ?
O2 C16 1.161(13) . ?
O4 C46 1.112(13) . ?
O3 C31 1.125(12) . ?
N1A C1A 1.464(15) . ?
N1A C5A 1.517(12) . ?
N1A C7A 1.534(13) . ?
N1A C3A 1.532(16) . ?
C3 C2 1.347(14) . ?
C3 C5 1.504(15) . ?
C48 C47 1.338(16) . ?
C48 C50 1.486(15) . ?
C51 C52 1.349(16) . ?
C51 C53 1.515(17) . ?
C10 C11 1.338(16) . ?
C10 C15 1.417(15) . ?
C17 C18 1.321(18) . ?
C17 C19 1.549(19) . ?
C52 C54 1.504(16) . ?
C24 C22 1.505(14) . ?
C2 C4 1.532(15) . ?
C25 C30 1.346(17) . ?
C25 C26 1.401(15) . ?
C11 C12 1.376(15) . ?
C1A C2A 1.553(19) . ?
C18 C20 1.487(16) . ?
C7 C6 1.361(14) . ?
C7 C9 1.509(14) . ?
C12 C13 1.378(17) . ?
C23 C21 1.492(14) . ?
C33 C32 1.346(13) . ?
C33 C35 1.492(14) . ?
C22 C21 1.349(15) . ?
C34 C32 1.485(13) . ?
C55 C60 1.343(17) . ?
C55 C56 1.386(16) . ?
C37 C36 1.347(16) . ?
C37 C39 1.545(17) . ?
C13 C14 1.360(18) . ?
C40 C45 1.327(18) . ?
C40 C41 1.390(17) . ?
N1B C7B 1.491(14) . ?
N1B C3B 1.513(15) . ?
N1B C1B 1.519(13) . ?
N1B C5B 1.514(14) . ?
C6 C8 1.496(15) . ?
C15 C14 1.362(15) . ?
C7A C8A 1.450(14) . ?
C60 C59 1.344(17) . ?
C47 C49 1.518(15) . ?
C28 C29 1.352(19) . ?
C28 C27 1.369(19) . ?
C3A C4A 1.492(18) . ?
C5A C6A 1.498(14) . ?
C57 C58 1.36(2) . ?
C57 C56 1.426(18) . ?
C26 C27 1.430(17) . ?
C3B C4B 1.495(15) . ?
C1B C2B 1.495(17) . ?
C59 C58 1.355(19) . ?
C36 C38 1.517(17) . ?
C7B C8B 1.516(17) . ?
C41 C42 1.410(17) . ?
C5B C6B 1.498(17) . ?
N1D C5D 1.355(19) . ?
N1D C3F 1.44(3) . ?
N1D C7D 1.49(2) . ?
N1D C1D 1.51(2) . ?
N1D C7F 1.53(3) . ?
N1D C3D 1.61(2) . ?
N1D C1F 1.60(2) . ?
N1C C1C 1.451(16) . ?
N1C C7C 1.49(2) . ?
N1C C5C 1.502(18) . ?
N1C C3C 1.561(19) . ?
C6C C5C 1.47(2) . ?
C3C C4C 1.495(18) . ?
C8C C7C 1.53(2) . ?
C43 C44 1.30(2) . ?
C43 C42 1.38(2) . ?
C30 C29 1.391(18) . ?
C2D C1F 1.47(3) . ?
C2D C1D 1.54(2) . ?
C2C C1C 1.508(18) . ?
C45 C44 1.393(17) . ?
C4D C3D 1.46(2) . ?
C4D C3F 1.60(2) . ?
C6D C5D 1.265(19) . ?
C8D C7F 1.39(3) . ?
C8D C7D 1.43(2) . ?
