#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:57:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105894.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_7105894
loop_
_publ_author_name
' Wen-Yann Yeh'
_publ_section_title
;
 C60-induced alkyne-alkyne coupling and alkyne scission reactions of
 tungsten tris(diphenylacetylene) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              1506
_journal_paper_doi               10.1039/c0cc04034g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C209 H66 N2 S2 W2'
_chemical_formula_sum            'C209 H66 N2 S2 W2'
_chemical_formula_weight         3036.46
_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                103.749(2)
_cell_angle_beta                 90.420(2)
_cell_angle_gamma                104.5030(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4291(11)
_cell_length_b                   19.7374(15)
_cell_length_c                   23.9430(18)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6396.1(8)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.1128
_diffrn_reflns_av_sigmaI/netI    0.1493
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49052
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1338
_refine_ls_number_reflns         21999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.726
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                13233
_reflns_number_total             21999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04034G.TXT
_cod_data_source_block           a11045
_cod_database_code               7105894
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
C1 C 0.4236(6) 0.6390(5) 0.2000(4) 0.033(2) Uani 1 1 d . . .
C2 C 0.4087(8) 0.5658(5) 0.2068(4) 0.052(3) Uani 1 1 d . . .
H2A H 0.3691 0.5600 0.2393 0.078 Uiso 1 1 calc R . .
H2B H 0.4709 0.5568 0.2143 0.078 Uiso 1 1 calc R . .
H2C H 0.3762 0.5313 0.1715 0.078 Uiso 1 1 calc R . .
C3 C 0.5273(7) 0.8462(5) 0.2283(4) 0.035(2) Uani 1 1 d . . .
C4 C 0.6154(7) 0.8833(5) 0.2621(4) 0.034(2) Uani 1 1 d . . .
C5 C 0.6589(9) 0.8445(7) 0.2914(6) 0.071(4) Uani 1 1 d . . .
H5 H 0.6322 0.7940 0.2856 0.085 Uiso 1 1 calc R . .
C6 C 0.7402(10) 0.8783(9) 0.3286(7) 0.094(5) Uani 1 1 d . . .
H6 H 0.7677 0.8520 0.3497 0.113 Uiso 1 1 calc R . .
C7 C 0.7801(9) 0.9512(9) 0.3342(6) 0.080(4) Uani 1 1 d . . .
H7 H 0.8388 0.9742 0.3570 0.096 Uiso 1 1 calc R . .
C8 C 0.7385(10) 0.9902(7) 0.3085(6) 0.070(4) Uani 1 1 d . . .
H8 H 0.7652 1.0407 0.3141 0.085 Uiso 1 1 calc R . .
C9 C 0.6547(9) 0.9548(6) 0.2735(5) 0.063(3) Uani 1 1 d . . .
H9 H 0.6235 0.9829 0.2566 0.075 Uiso 1 1 calc R . .
C10 C 0.3681(7) 0.8447(5) 0.1102(4) 0.037(2) Uani 1 1 d . . .
C11 C 0.3391(8) 0.9121(5) 0.1144(4) 0.041(2) Uani 1 1 d . . .
C12 C 0.2852(10) 0.9181(7) 0.0675(5) 0.068(4) Uani 1 1 d . . .
H12 H 0.2635 0.8775 0.0357 0.082 Uiso 1 1 calc R . .
C13 C 0.2635(11) 0.9820(7) 0.0672(6) 0.080(4) Uani 1 1 d . . .
H13 H 0.2296 0.9865 0.0347 0.096 Uiso 1 1 calc R . .
C14 C 0.2923(10) 1.0401(7) 0.1156(6) 0.071(4) Uani 1 1 d . . .
H14 H 0.2762 1.0841 0.1166 0.085 Uiso 1 1 calc R . .
C15 C 0.3442(10) 1.0337(6) 0.1621(5) 0.067(4) Uani 1 1 d . . .
H15 H 0.3643 1.0737 0.1946 0.081 Uiso 1 1 calc R . .
C16 C 0.3667(8) 0.9710(5) 0.1617(4) 0.044(3) Uani 1 1 d . . .
H16 H 0.4016 0.9672 0.1941 0.053 Uiso 1 1 calc R . .
C17 C 0.4665(7) 0.8401(5) 0.1045(4) 0.037(2) Uani 1 1 d . . .
C18 C 0.5483(8) 0.9009(5) 0.1022(4) 0.037(2) Uani 1 1 d . . .
C19 C 0.5373(9) 0.9522(5) 0.0721(4) 0.057(3) Uani 1 1 d . . .
H19 H 0.4765 0.9477 0.0540 0.068 Uiso 1 1 calc R . .
C20 C 0.6137(12) 1.0085(7) 0.0688(6) 0.082(4) Uani 1 1 d . . .
H20 H 0.6045 1.0434 0.0494 0.098 Uiso 1 1 calc R . .
C21 C 0.7028(10) 1.0153(7) 0.0931(5) 0.076(4) Uani 1 1 d . . .
H21 H 0.7562 1.0529 0.0891 0.091 Uiso 1 1 calc R . .
C22 C 0.7131(10) 0.9664(8) 0.1232(6) 0.088(5) Uani 1 1 d . . .
H22 H 0.7737 0.9717 0.1419 0.105 Uiso 1 1 calc R . .
C23 C 0.6362(9) 0.9091(6) 0.1267(5) 0.061(3) Uani 1 1 d . . .
H23 H 0.6458 0.8750 0.1469 0.074 Uiso 1 1 calc R . .
C24 C 0.4646(6) 0.7660(4) 0.0920(3) 0.028(2) Uani 1 1 d . . .
C25 C 0.5508(7) 0.7399(5) 0.0705(5) 0.044(3) Uani 1 1 d . . .
C26 C 0.5718(9) 0.7411(10) 0.0155(6) 0.117(7) Uani 1 1 d . . .
H26 H 0.5284 0.7521 -0.0088 0.140 Uiso 1 1 calc R . .
C27 C 0.6551(13) 0.7266(12) -0.0056(7) 0.151(10) Uani 1 1 d . . .
H27 H 0.6713 0.7313 -0.0431 0.181 Uiso 1 1 calc R . .
C28 C 0.7155(12) 0.7050(8) 0.0284(13) 0.147(11) Uani 1 1 d . . .
H28 H 0.7702 0.6904 0.0135 0.176 Uiso 1 1 calc R . .
C29 C 0.6937(11) 0.7055(10) 0.0834(11) 0.153(11) Uani 1 1 d . . .
H29 H 0.7369 0.6956 0.1086 0.184 Uiso 1 1 calc R . .
C30 C 0.6116(11) 0.7199(9) 0.1031(8) 0.110(6) Uani 1 1 d . . .
H30 H 0.5959 0.7159 0.1408 0.132 Uiso 1 1 calc R . .
C31 C 0.3653(6) 0.7230(5) 0.0862(3) 0.030(2) Uani 1 1 d . . .
C32 C 0.3258(7) 0.6433(5) 0.0750(4) 0.033(2) Uani 1 1 d . . .
C33 C 0.3623(7) 0.5953(5) 0.0344(4) 0.042(2) Uani 1 1 d . . .
H33 H 0.4140 0.6127 0.0128 0.051 Uiso 1 1 calc R . .
C34 C 0.3216(8) 0.5208(5) 0.0258(4) 0.049(3) Uani 1 1 d . . .
H34 H 0.3455 0.4877 -0.0022 0.058 Uiso 1 1 calc R . .
C35 C 0.2482(8) 0.4950(6) 0.0573(5) 0.054(3) Uani 1 1 d . . .
H35 H 0.2232 0.4444 0.0519 0.065 Uiso 1 1 calc R . .
C36 C 0.2097(8) 0.5427(6) 0.0971(4) 0.048(3) Uani 1 1 d . . .
H36 H 0.1568 0.5247 0.1176 0.058 Uiso 1 1 calc R . .
C37 C 0.2495(7) 0.6171(5) 0.1067(4) 0.037(2) Uani 1 1 d . . .
H37 H 0.2250 0.6498 0.1346 0.044 Uiso 1 1 calc R . .
C38 C 0.3073(6) 0.7735(4) 0.0946(3) 0.0250(19) Uani 1 1 d . . .
C39 C 0.2032(7) 0.7536(5) 0.0755(4) 0.035(2) Uani 1 1 d . . .
C40 C 0.1689(7) 0.7007(5) 0.0240(4) 0.041(2) Uani 1 1 d . . .
H40 H 0.2094 0.6724 0.0053 0.049 Uiso 1 1 calc R . .
C41 C 0.0777(8) 0.6894(7) 0.0004(5) 0.061(3) Uani 1 1 d . . .
H41 H 0.0570 0.6544 -0.0351 0.073 Uiso 1 1 calc R . .
C42 C 0.0158(8) 0.7271(8) 0.0267(5) 0.064(4) Uani 1 1 d . . .
H42 H -0.0476 0.7178 0.0103 0.076 Uiso 1 1 calc R . .
C43 C 0.0469(9) 0.7784(8) 0.0771(5) 0.077(4) Uani 1 1 d . . .
H43 H 0.0041 0.8047 0.0956 0.092 Uiso 1 1 calc R . .
C44 C 0.1389(8) 0.7932(7) 0.1020(4) 0.054(3) Uani 1 1 d . . .
H44 H 0.1590 0.8298 0.1368 0.065 Uiso 1 1 calc R . .
C45 C 0.3336(6) 0.8520(4) 0.2524(3) 0.0275(19) Uiso 1 1 d . . .
C46 C 0.3384(6) 0.7800(5) 0.2635(3) 0.0281(19) Uiso 1 1 d . . .
C47 C 0.2471(7) 0.7250(5) 0.2614(4) 0.039(2) Uiso 1 1 d . . .
C48 C 0.2563(8) 0.6877(6) 0.3062(5) 0.052(3) Uiso 1 1 d . . .
C49 C 0.3424(8) 0.7227(6) 0.3393(5) 0.052(3) Uiso 1 1 d . . .
C50 C 0.3914(7) 0.7833(5) 0.3168(4) 0.037(2) Uiso 1 1 d . . .
C51 C 0.4431(7) 0.8459(5) 0.3526(4) 0.044(2) Uiso 1 1 d . . .
C52 C 0.4360(7) 0.9161(5) 0.3443(4) 0.043(2) Uiso 1 1 d . . .
C53 C 0.3795(7) 0.9176(5) 0.2979(4) 0.037(2) Uiso 1 1 d . . .
C54 C 0.3180(7) 0.9651(6) 0.3058(4) 0.045(3) Uiso 1 1 d . . .
C55 C 0.2317(8) 0.9307(6) 0.2727(4) 0.047(3) Uiso 1 1 d . . .
C56 C 0.2346(7) 0.8595(5) 0.2431(4) 0.036(2) Uiso 1 1 d . . .
C57 C 0.1550(8) 0.8028(6) 0.2368(5) 0.054(3) Uiso 1 1 d . . .
C58 C 0.1614(7) 0.7325(5) 0.2459(4) 0.044(2) Uiso 1 1 d . . .
C59 C 0.0762(9) 0.7043(6) 0.2750(5) 0.060(3) Uiso 1 1 d . . .
C60 C 0.0854(9) 0.6671(7) 0.3153(5) 0.068(3) Uiso 1 1 d . . .
C61 C 0.1722(9) 0.6580(6) 0.3320(5) 0.062(3) Uiso 1 1 d . . .
C62 C 0.1812(9) 0.6646(6) 0.3940(5) 0.060(3) Uiso 1 1 d . . .
C63 C 0.2603(9) 0.6969(6) 0.4247(5) 0.060(3) Uiso 1 1 d . . .
C64 C 0.3507(9) 0.7290(7) 0.3993(5) 0.061(3) Uiso 1 1 d . . .
C65 C 0.4000(9) 0.7904(7) 0.4355(5) 0.067(3) Uiso 1 1 d . . .
C66 C 0.4460(8) 0.8524(6) 0.4151(5) 0.055(3) Uiso 1 1 d . . .
C67 C 0.4428(8) 0.9233(6) 0.4427(5) 0.058(3) Uiso 1 1 d . . .
C68 C 0.4347(9) 0.9628(6) 0.4007(5) 0.060(3) Uiso 1 1 d . . .
C69 C 0.3805(9) 1.0127(7) 0.4071(5) 0.062(3) Uiso 1 1 d . . .
C70 C 0.3249(8) 1.0138(6) 0.3615(4) 0.051(3) Uiso 1 1 d . . .
C71 C 0.2262(9) 1.0269(7) 0.3803(5) 0.069(3) Uiso 1 1 d . . .
C72 C 0.1484(9) 0.9946(7) 0.3490(5) 0.064(3) Uiso 1 1 d . . .
C73 C 0.1422(9) 0.9420(6) 0.2927(5) 0.060(3) Uiso 1 1 d . . .
C74 C 0.0620(9) 0.8846(7) 0.2836(5) 0.069(3) Uiso 1 1 d . . .
C75 C 0.0079(9) 0.8990(7) 0.3394(5) 0.068(3) Uiso 1 1 d . . .
C76 C -0.0387(9) 0.8353(7) 0.3564(5) 0.067(3) Uiso 1 1 d . . .
C77 C -0.0339(9) 0.7645(7) 0.3307(5) 0.072(4) Uiso 1 1 d . . .
C78 C 0.0185(9) 0.7531(7) 0.2800(5) 0.071(4) Uiso 1 1 d . . .
C79 C 0.0638(8) 0.8151(7) 0.2584(5) 0.059(3) Uiso 1 1 d . . .
C80 C -0.0251(9) 0.7250(7) 0.3721(5) 0.069(3) Uiso 1 1 d . . .
C81 C 0.0310(9) 0.6772(7) 0.3684(5) 0.065(3) Uiso 1 1 d . . .
C82 C 0.0897(9) 0.6772(7) 0.4138(5) 0.063(3) Uiso 1 1 d . . .
C83 C 0.0924(9) 0.7245(6) 0.4684(5) 0.060(3) Uiso 1 1 d . . .
C84 C 0.1767(8) 0.7593(6) 0.5014(5) 0.055(3) Uiso 1 1 d . . .
C85 C 0.2666(9) 0.7489(7) 0.4811(5) 0.062(3) Uiso 1 1 d . . .
C86 C 0.3487(9) 0.8063(7) 0.4900(5) 0.063(3) Uiso 1 1 d . . .
C87 C 0.3469(9) 0.8732(7) 0.5153(5) 0.062(3) Uiso 1 1 d . . .
C88 C 0.3927(10) 0.9360(7) 0.4944(6) 0.072(4) Uiso 1 1 d . . .
C89 C 0.3377(9) 0.9849(7) 0.5003(5) 0.066(3) Uiso 1 1 d . . .
C90 C 0.2495(9) 0.9571(6) 0.5287(5) 0.059(3) Uiso 1 1 d . . .
C91 C 0.2572(8) 0.8882(6) 0.5367(5) 0.056(3) Uiso 1 1 d . . .
C92 C 0.3238(9) 1.0245(7) 0.4604(5) 0.071(4) Uiso 1 1 d . . .
C93 C 0.2384(9) 1.0338(7) 0.4438(5) 0.067(3) Uiso 1 1 d . . .
C94 C 0.1536(9) 1.0050(7) 0.4690(5) 0.065(3) Uiso 1 1 d . . .
C95 C 0.1610(8) 0.9653(6) 0.5126(5) 0.054(3) Uiso 1 1 d . . .
C96 C 0.0763(8) 0.9068(6) 0.5056(5) 0.052(3) Uiso 1 1 d . . .
C97 C 0.0823(7) 0.8411(6) 0.5137(4) 0.046(3) Uiso 1 1 d . . .
C98 C 0.1746(8) 0.8323(6) 0.5305(4) 0.053(3) Uiso 1 1 d . . .
C99 C 0.0314(8) 0.7744(6) 0.4760(4) 0.052(3) Uiso 1 1 d . . .
C100 C -0.0251(8) 0.7759(6) 0.4305(5) 0.057(3) Uiso 1 1 d . . .
C101 C -0.0336(9) 0.8432(7) 0.4208(5) 0.066(3) Uiso 1 1 d . . .
C102 C 0.0167(9) 0.9084(7) 0.4581(5) 0.063(3) Uiso 1 1 d . . .
C103 C 0.0673(9) 0.9716(7) 0.4373(5) 0.066(3) Uiso 1 1 d . . .
C104 C 0.0568(10) 0.9598(7) 0.3733(6) 0.072(4) Uiso 1 1 d . . .
C106 C 0.8486(9) 0.5872(6) 0.4449(4) 0.071(4) Uani 1 1 d . . .
H10A H 0.8364 0.6333 0.4431 0.106 Uiso 1 1 calc R . .
H10B H 0.9143 0.5958 0.4612 0.106 Uiso 1 1 calc R . .
H10C H 0.8031 0.5644 0.4694 0.106 Uiso 1 1 calc R . .
C107 C 0.8275(6) 0.4706(4) 0.2154(4) 0.028(2) Uani 1 1 d . . .
C108 C 0.8636(6) 0.5028(5) 0.1689(4) 0.031(2) Uani 1 1 d . . .
C109 C 0.9196(12) 0.5718(8) 0.1803(6) 0.112(7) Uani 1 1 d . . .
H109 H 0.9328 0.5998 0.2191 0.134 Uiso 1 1 calc R . .
C110 C 0.9572(14) 0.6013(10) 0.1363(7) 0.144(9) Uani 1 1 d . . .
H110 H 0.9948 0.6500 0.1451 0.173 Uiso 1 1 calc R . .
C111 C 0.9424(11) 0.5636(8) 0.0818(6) 0.087(5) Uani 1 1 d . . .
H111 H 0.9722 0.5844 0.0524 0.104 Uiso 1 1 calc R . .
C112 C 0.8845(10) 0.4952(7) 0.0678(5) 0.071(4) Uani 1 1 d . . .
H112 H 0.8706 0.4686 0.0288 0.085 Uiso 1 1 calc R . .
C113 C 0.8465(9) 0.4656(6) 0.1121(4) 0.057(3) Uani 1 1 d . . .
H113 H 0.8069 0.4176 0.1028 0.069 Uiso 1 1 calc R . .
C114 C 0.6199(6) 0.3432(5) 0.2226(4) 0.030(2) Uani 1 1 d . . .
C122 C 0.5967(6) 0.2577(5) 0.2923(4) 0.036(2) Uani 1 1 d . . .
C123 C 0.6206(7) 0.1995(5) 0.2560(4) 0.040(2) Uani 1 1 d . . .
H123 H 0.6559 0.2067 0.2236 0.048 Uiso 1 1 calc R . .
C124 C 0.5943(9) 0.1317(6) 0.2655(6) 0.071(4) Uani 1 1 d . . .
H124 H 0.6109 0.0924 0.2399 0.085 Uiso 1 1 calc R . .
C125 C 0.5434(10) 0.1211(7) 0.3129(7) 0.083(4) Uani 1 1 d . . .
H125 H 0.5268 0.0746 0.3206 0.099 Uiso 1 1 calc R . .
C126 C 0.5165(10) 0.1784(7) 0.3493(6) 0.078(4) Uani 1 1 d . . .
H126 H 0.4811 0.1707 0.3816 0.093 Uiso 1 1 calc R . .
C127 C 0.5414(8) 0.2469(6) 0.3385(5) 0.056(3) Uani 1 1 d . . .
H127 H 0.5209 0.2856 0.3622 0.067 Uiso 1 1 calc R . .
C142 C 0.6167(6) 0.4164(5) 0.2276(3) 0.0265(19) Uani 1 1 d . . .
C160 C 0.9179(6) 0.3435(5) 0.1874(3) 0.0267(19) Uiso 1 1 d . . .
C171 C 0.9257(7) 0.1915(6) 0.3447(4) 0.047(3) Uiso 1 1 d . . .
C172 C 0.8688(7) 0.1791(5) 0.2916(4) 0.039(2) Uiso 1 1 d . . .
C173 C 0.8878(7) 0.1362(5) 0.2416(4) 0.042(2) Uiso 1 1 d . . .
C174 C 0.8833(7) 0.1572(5) 0.1880(4) 0.042(2) Uiso 1 1 d . . .
C176 C 1.0098(7) 0.1852(5) 0.1220(4) 0.039(2) Uiso 1 1 d . . .
C178 C 1.0705(7) 0.3070(5) 0.1214(4) 0.038(2) Uiso 1 1 d . . .
C187 C 1.1887(7) 0.3292(5) 0.4079(4) 0.042(2) Uiso 1 1 d . . .
C203 C 1.1142(8) 0.1213(6) 0.1871(4) 0.051(3) Uiso 1 1 d . . .
C204 C 1.0125(8) 0.1058(6) 0.1878(5) 0.054(3) Uiso 1 1 d . . .
C209 C 0.6507(12) 0.7499(13) 0.5012(6) 0.130(8) Uani 1 1 d . . .
N1 N 0.4310(5) 0.6946(4) 0.1945(3) 0.0330(18) Uani 1 1 d . . .
S1 S 0.7500(4) 0.7839(3) 0.4867(2) 0.1198(16) Uani 1 1 d . . .
S2 S 0.5543(5) 0.7028(5) 0.5128(3) 0.204(4) Uani 1 1 d . . .
W1 W 0.41868(3) 0.796498(18) 0.186578(14) 0.02682(12) Uani 1 1 d . . .
C105 C 0.8369(7) 0.5399(5) 0.3872(4) 0.038(2) Uani 1 1 d . . .
C115 C 0.6043(6) 0.2873(5) 0.1673(4) 0.032(2) Uani 1 1 d . . .
C116 C 0.5183(7) 0.2341(5) 0.1543(4) 0.046(3) Uani 1 1 d . . .
H116 H 0.4698 0.2325 0.1810 0.055 Uiso 1 1 calc R . .
C117 C 0.5044(9) 0.1837(6) 0.1019(5) 0.073(4) Uani 1 1 d . . .
H117 H 0.4451 0.1478 0.0922 0.088 Uiso 1 1 calc R . .
C118 C 0.5736(11) 0.1845(7) 0.0643(5) 0.080(4) Uani 1 1 d . . .
H118 H 0.5629 0.1486 0.0288 0.096 Uiso 1 1 calc R . .
C119 C 0.6595(8) 0.2367(6) 0.0766(4) 0.053(3) Uani 1 1 d . . .
H119 H 0.7074 0.2372 0.0496 0.063 Uiso 1 1 calc R . .
C120 C 0.6754(7) 0.2871(5) 0.1275(4) 0.036(2) Uani 1 1 d . . .
H120 H 0.7350 0.3227 0.1363 0.043 Uiso 1 1 calc R . .
C121 C 0.6178(6) 0.3313(4) 0.2804(4) 0.0279(19) Uani 1 1 d . . .
C128 C 0.6264(6) 0.3981(5) 0.3203(4) 0.0268(19) Uani 1 1 d . . .
C129 C 0.6389(7) 0.4115(5) 0.3842(4) 0.033(2) Uani 1 1 d . . .
C130 C 0.7055(7) 0.3864(5) 0.4086(4) 0.042(2) Uani 1 1 d . . .
H130 H 0.7433 0.3609 0.3839 0.050 Uiso 1 1 calc R . .
C131 C 0.7204(8) 0.3964(6) 0.4672(5) 0.053(3) Uani 1 1 d . . .
H131 H 0.7658 0.3762 0.4817 0.063 Uiso 1 1 calc R . .
C132 C 0.6705(10) 0.4352(7) 0.5048(5) 0.070(4) Uani 1 1 d . . .
H132 H 0.6795 0.4415 0.5452 0.084 Uiso 1 1 calc R . .
C133 C 0.6071(11) 0.4647(8) 0.4820(5) 0.086(5) Uani 1 1 d . . .
H133 H 0.5737 0.4937 0.5073 0.104 Uiso 1 1 calc R . .
C134 C 0.5903(10) 0.4530(8) 0.4220(5) 0.074(4) Uani 1 1 d . . .
H134 H 0.5454 0.4735 0.4074 0.089 Uiso 1 1 calc R . .
C135 C 0.6253(6) 0.4519(4) 0.2879(3) 0.0237(18) Uani 1 1 d . . .
C136 C 0.6147(6) 0.5266(5) 0.3113(4) 0.032(2) Uani 1 1 d . . .
C137 C 0.5254(7) 0.5328(5) 0.3286(4) 0.042(2) Uani 1 1 d . . .
H137 H 0.4755 0.4902 0.3262 0.050 Uiso 1 1 calc R . .
C138 C 0.5067(8) 0.5989(6) 0.3491(5) 0.054(3) Uani 1 1 d . . .
H138 H 0.4458 0.6016 0.3629 0.065 Uiso 1 1 calc R . .
C139 C 0.5755(9) 0.6605(6) 0.3496(5) 0.059(3) Uani 1 1 d . . .
H139 H 0.5617 0.7061 0.3617 0.071 Uiso 1 1 calc R . .
C140 C 0.6650(8) 0.6565(5) 0.3325(5) 0.056(3) Uani 1 1 d . . .
H140 H 0.7136 0.6995 0.3339 0.067 Uiso 1 1 calc R . .
C141 C 0.6847(7) 0.5900(5) 0.3133(4) 0.038(2) Uani 1 1 d . . .
H141 H 0.7467 0.5877 0.3013 0.045 Uiso 1 1 calc R . .
C143 C 0.5940(6) 0.4478(5) 0.1815(4) 0.030(2) Uani 1 1 d . . .
C144 C 0.5139(7) 0.4090(5) 0.1434(4) 0.042(2) Uani 1 1 d . . .
H144 H 0.4787 0.3625 0.1464 0.051 Uiso 1 1 calc R . .
C145 C 0.4859(9) 0.4397(7) 0.1006(4) 0.058(3) Uani 1 1 d . . .
H145 H 0.4307 0.4137 0.0754 0.069 Uiso 1 1 calc R . .
C146 C 0.5355(9) 0.5052(7) 0.0942(5) 0.062(3) Uani 1 1 d . . .
H146 H 0.5162 0.5245 0.0647 0.074 Uiso 1 1 calc R . .
C147 C 0.6140(9) 0.5430(7) 0.1313(5) 0.061(3) Uani 1 1 d . . .
H147 H 0.6492 0.5890 0.1273 0.073 Uiso 1 1 calc R . .
C148 C 0.6434(7) 0.5148(5) 0.1752(4) 0.038(2) Uani 1 1 d . . .
H148 H 0.6977 0.5422 0.2007 0.046 Uiso 1 1 calc R . .
C149 C 0.8591(6) 0.3412(4) 0.2383(3) 0.0233(18) Uiso 1 1 d . . .
C150 C 0.9056(6) 0.3972(4) 0.2929(3) 0.0254(19) Uiso 1 1 d . . .
C151 C 1.0000(6) 0.4469(4) 0.2900(3) 0.0267(19) Uiso 1 1 d . . .
C152 C 1.0587(6) 0.4588(5) 0.3427(4) 0.031(2) Uiso 1 1 d . . .
C153 C 1.0070(7) 0.4110(5) 0.3757(4) 0.034(2) Uiso 1 1 d . . .
C154 C 0.9187(6) 0.3699(4) 0.3442(3) 0.0246(18) Uiso 1 1 d . . .
C155 C 0.8844(6) 0.2995(5) 0.3453(3) 0.029(2) Uiso 1 1 d . . .
C156 C 0.8410(7) 0.2441(5) 0.2911(4) 0.036(2) Uiso 1 1 d . . .
C157 C 0.8359(6) 0.2664(4) 0.2413(3) 0.0275(19) Uiso 1 1 d . . .
C158 C 0.8603(6) 0.2223(5) 0.1890(4) 0.034(2) Uiso 1 1 d . . .
C159 C 0.9100(6) 0.2695(5) 0.1552(4) 0.033(2) Uiso 1 1 d . . .
C161 C 1.0009(6) 0.3950(4) 0.1870(3) 0.0268(19) Uiso 1 1 d . . .
C162 C 1.0433(6) 0.4496(5) 0.2398(3) 0.0283(19) Uiso 1 1 d . . .
C163 C 1.1459(6) 0.4638(5) 0.2392(4) 0.032(2) Uiso 1 1 d . . .
C164 C 1.2018(7) 0.4759(5) 0.2893(4) 0.036(2) Uiso 1 1 d . . .
C165 C 1.1576(6) 0.4745(5) 0.3422(4) 0.033(2) Uiso 1 1 d . . .
C166 C 1.2103(7) 0.4392(5) 0.3752(4) 0.038(2) Uiso 1 1 d . . .
C167 C 1.1618(7) 0.3951(5) 0.4071(4) 0.041(2) Uiso 1 1 d . . .
C168 C 1.0580(7) 0.3794(5) 0.4088(4) 0.038(2) Uiso 1 1 d . . .
C169 C 1.0205(7) 0.3041(5) 0.4080(4) 0.043(2) Uiso 1 1 d . . .
C170 C 0.9361(7) 0.2656(5) 0.3777(4) 0.039(2) Uiso 1 1 d . . .
C175 C 0.9619(8) 0.1403(6) 0.1532(4) 0.049(3) Uiso 1 1 d . . .
C177 C 0.9851(7) 0.2516(5) 0.1213(4) 0.038(2) Uiso 1 1 d . . .
C179 C 1.0779(7) 0.3766(5) 0.1530(4) 0.034(2) Uiso 1 1 d . . .
C180 C 1.1678(7) 0.4194(5) 0.1854(4) 0.037(2) Uiso 1 1 d . . .
C181 C 1.2459(7) 0.3890(5) 0.1856(4) 0.039(2) Uiso 1 1 d . . .
C182 C 1.3038(7) 0.4027(5) 0.2373(4) 0.035(2) Uiso 1 1 d . . .
C183 C 1.2824(7) 0.4433(5) 0.2886(4) 0.037(2) Uiso 1 1 d . . .
C184 C 1.2880(7) 0.4224(5) 0.3413(4) 0.042(2) Uiso 1 1 d . . .
C185 C 1.3134(7) 0.3598(5) 0.3418(4) 0.040(2) Uiso 1 1 d . . .
C186 C 1.2635(7) 0.3110(6) 0.3756(4) 0.045(2) Uiso 1 1 d . . .
C188 C 1.1020(7) 0.2718(6) 0.4077(4) 0.045(2) Uiso 1 1 d . . .
C189 C 1.0917(8) 0.2042(6) 0.3771(4) 0.047(3) Uiso 1 1 d . . .
C190 C 1.1686(8) 0.1829(6) 0.3430(4) 0.049(3) Uiso 1 1 d . . .
C191 C 1.2538(7) 0.2372(6) 0.3431(4) 0.047(3) Uiso 1 1 d . . .
C192 C 1.2980(7) 0.2385(5) 0.2888(4) 0.043(2) Uiso 1 1 d . . .
C193 C 1.3361(7) 0.3141(5) 0.2881(4) 0.039(2) Uiso 1 1 d . . .
C194 C 1.3312(7) 0.3358(5) 0.2378(4) 0.040(2) Uiso 1 1 d . . .
C195 C 1.2884(7) 0.2822(5) 0.1851(4) 0.039(2) Uiso 1 1 d . . .
C196 C 1.2353(7) 0.3158(5) 0.1521(4) 0.040(2) Uiso 1 1 d . . .
C197 C 1.1521(7) 0.2758(5) 0.1214(4) 0.042(2) Uiso 1 1 d . . .
C198 C 1.1125(9) 0.1999(6) 0.1211(5) 0.059(3) Uiso 1 1 d . . .
C199 C 1.1641(8) 0.1681(6) 0.1536(4) 0.048(3) Uiso 1 1 d . . .
C200 C 1.2534(7) 0.2106(5) 0.1862(4) 0.040(2) Uiso 1 1 d . . .
C201 C 1.2601(7) 0.1903(6) 0.2395(4) 0.044(2) Uiso 1 1 d . . .
C202 C 1.1714(8) 0.1334(6) 0.2390(4) 0.048(3) Uiso 1 1 d . . .
C205 C 0.9689(8) 0.1047(6) 0.2420(5) 0.053(3) Uiso 1 1 d . . .
C206 C 1.0231(9) 0.1153(6) 0.2920(5) 0.059(3) Uiso 1 1 d . . .
C207 C 1.0029(8) 0.1605(6) 0.3441(4) 0.049(3) Uiso 1 1 d . . .
C208 C 1.1282(8) 0.1311(6) 0.2907(5) 0.053(3) Uiso 1 1 d . . .
N2 N 0.8232(5) 0.5030(4) 0.3421(3) 0.0287(16) Uani 1 1 d . . .
W2 W 0.77315(2) 0.422431(17) 0.266249(14) 0.02333(11) Uani 1 1 d . . .
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'
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
N1 C1 C2 177.2(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 W1 177.6(7) . . ?
C9 C4 C5 116.5(10) . . ?
C9 C4 C3 124.9(10) . . ?
C5 C4 C3 118.2(9) . . ?
C4 C5 C6 121.4(13) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 118.1(13) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C8 C7 C6 121.8(14) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 118.1(13) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C4 C9 C8 123.8(12) . . ?
C4 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
C38 C10 C17 108.0(8) . . ?
C38 C10 C11 126.6(9) . . ?
C17 C10 C11 123.1(9) . . ?
C38 C10 W1 79.9(5) . . ?
C17 C10 W1 69.8(5) . . ?
C11 C10 W1 129.5(6) . . ?
C16 C11 C12 118.9(9) . . ?
C16 C11 C10 122.5(9) . . ?
C12 C11 C10 118.6(9) . . ?
C13 C12 C11 120.8(12) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 118.8(12) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 120.2(10) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.6(11) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.6(11) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C24 C17 C10 107.1(8) . . ?
C24 C17 C18 127.3(9) . . ?
C10 C17 C18 124.7(8) . . ?
C24 C17 W1 71.7(5) . . ?
C10 C17 W1 75.1(5) . . ?
C18 C17 W1 126.8(6) . . ?
C23 C18 C19 117.6(10) . . ?
C23 C18 C17 122.3(9) . . ?
C19 C18 C17 120.1(10) . . ?
C20 C19 C18 120.7(12) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.0(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 118.4(12) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 121.0(13) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 121.3(11) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C17 C24 C31 109.2(8) . . ?
C17 C24 C25 121.4(8) . . ?
C31 C24 C25 126.8(7) . . ?
C17 C24 W1 73.4(5) . . ?
C31 C24 W1 78.2(5) . . ?
C25 C24 W1 129.3(7) . . ?
C26 C25 C30 118.0(12) . . ?
C26 C25 C24 116.9(11) . . ?
C30 C25 C24 124.9(11) . . ?
C27 C26 C25 121.1(17) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.6(18) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 117.8(14) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C30 C29 C28 121(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C25 C30 C29 121.9(17) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C38 C31 C24 106.1(7) . . ?
C38 C31 C32 123.9(8) . . ?
C24 C31 C32 130.0(8) . . ?
C38 C31 W1 77.6(5) . . ?
C24 C31 W1 67.0(4) . . ?
C32 C31 W1 119.9(5) . . ?
C37 C32 C33 120.1(8) . . ?
C37 C32 C31 118.0(8) . . ?
C33 C32 C31 121.9(8) . . ?
C34 C33 C32 119.0(9) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 121.0(10) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.4(10) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.5(10) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C32 C37 C36 120.0(9) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C31 C38 C10 109.0(8) . . ?
C31 C38 C39 123.8(8) . . ?
C10 C38 C39 125.5(8) . . ?
C31 C38 W1 69.8(5) . . ?
C10 C38 W1 67.5(5) . . ?
C39 C38 W1 140.4(5) . . ?
C44 C39 C40 117.1(9) . . ?
C44 C39 C38 122.7(9) . . ?
C40 C39 C38 119.5(8) . . ?
C41 C40 C39 120.9(10) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 121.7(12) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 118.7(11) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C44 C43 C42 122.0(11) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C39 119.7(11) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
C56 C45 C53 103.5(7) . . ?
C56 C45 C46 115.0(7) . . ?
C53 C45 C46 116.5(7) . . ?
C56 C45 W1 126.9(6) . . ?
C53 C45 W1 122.1(6) . . ?
C46 C45 W1 69.3(4) . . ?
C47 C46 C50 105.4(7) . . ?
C47 C46 C45 117.6(7) . . ?
C50 C46 C45 116.5(7) . . ?
C47 C46 W1 124.3(6) . . ?
C50 C46 W1 119.3(6) . . ?
C45 C46 W1 70.9(4) . . ?
C58 C47 C46 123.9(9) . . ?
C58 C47 C48 120.6(9) . . ?
C46 C47 C48 107.3(8) . . ?
C49 C48 C61 120.9(10) . . ?
C49 C48 C47 109.1(10) . . ?
C61 C48 C47 118.6(10) . . ?
C48 C49 C64 121.9(11) . . ?
C48 C49 C50 108.6(9) . . ?
C64 C49 C50 119.1(10) . . ?
C51 C50 C49 120.9(9) . . ?
C51 C50 C46 123.5(9) . . ?
C49 C50 C46 108.4(8) . . ?
C50 C51 C52 120.5(9) . . ?
C50 C51 C66 118.9(9) . . ?
C52 C51 C66 106.6(9) . . ?
C53 C52 C68 120.8(9) . . ?
C53 C52 C51 119.2(9) . . ?
C68 C52 C51 107.6(9) . . ?
C52 C53 C54 119.8(9) . . ?
C52 C53 C45 122.7(9) . . ?
C54 C53 C45 108.4(8) . . ?
C55 C54 C70 123.7(10) . . ?
C55 C54 C53 109.5(9) . . ?
C70 C54 C53 116.7(9) . . ?
C54 C55 C73 121.5(10) . . ?
C54 C55 C56 109.0(9) . . ?
C73 C55 C56 118.4(10) . . ?
C57 C56 C55 120.7(9) . . ?
C57 C56 C45 122.4(9) . . ?
C55 C56 C45 108.3(8) . . ?
C56 C57 C58 121.4(10) . . ?
C56 C57 C79 120.1(10) . . ?
C58 C57 C79 107.5(9) . . ?
C47 C58 C57 119.0(9) . . ?
C47 C58 C59 119.8(9) . . ?
C57 C58 C59 107.6(9) . . ?
C60 C59 C78 124.1(11) . . ?
C60 C59 C58 118.9(11) . . ?
C78 C59 C58 107.2(10) . . ?
C61 C60 C59 122.7(12) . . ?
C61 C60 C81 106.5(11) . . ?
C59 C60 C81 119.4(11) . . ?
C60 C61 C48 119.3(11) . . ?
C60 C61 C62 111.3(11) . . ?
C48 C61 C62 116.9(11) . . ?
C63 C62 C61 122.4(12) . . ?
C63 C62 C82 121.1(11) . . ?
C61 C62 C82 103.8(10) . . ?
C62 C63 C85 123.5(12) . . ?
C62 C63 C64 122.4(11) . . ?
C85 C63 C64 102.2(10) . . ?
C65 C64 C49 121.1(12) . . ?
C65 C64 C63 110.4(11) . . ?
C49 C64 C63 115.4(10) . . ?
C64 C65 C66 121.4(11) . . ?
C64 C65 C86 110.6(11) . . ?
C66 C65 C86 115.2(11) . . ?
C67 C66 C65 123.1(10) . . ?
C67 C66 C51 107.9(10) . . ?
C65 C66 C51 118.5(10) . . ?
C66 C67 C88 120.0(11) . . ?
C66 C67 C68 110.1(10) . . ?
C88 C67 C68 118.7(11) . . ?
C69 C68 C67 123.2(11) . . ?
C69 C68 C52 119.1(10) . . ?
C67 C68 C52 107.8(10) . . ?
C70 C69 C68 119.7(11) . . ?
C70 C69 C92 107.7(11) . . ?
C68 C69 C92 118.8(11) . . ?
C69 C70 C54 123.5(10) . . ?
C69 C70 C71 111.3(10) . . ?
C54 C70 C71 113.0(10) . . ?
C72 C71 C70 121.8(12) . . ?
C72 C71 C93 124.7(12) . . ?
C70 C71 C93 100.1(10) . . ?
C71 C72 C73 124.3(12) . . ?
C71 C72 C104 122.6(12) . . ?
C73 C72 C104 100.4(10) . . ?
C74 C73 C55 119.8(11) . . ?
C74 C73 C72 113.7(11) . . ?
C55 C73 C72 115.7(11) . . ?
C79 C74 C73 123.0(12) . . ?
C79 C74 C75 118.5(11) . . ?
C73 C74 C75 104.5(11) . . ?
C104 C75 C76 126.4(12) . . ?
C104 C75 C74 107.9(12) . . ?
C76 C75 C74 113.8(11) . . ?
C77 C76 C75 126.7(12) . . ?
C77 C76 C101 106.5(11) . . ?
C75 C76 C101 114.3(11) . . ?
C76 C77 C78 118.1(12) . . ?
C76 C77 C80 112.5(11) . . ?
C78 C77 C80 117.7(12) . . ?
C79 C78 C77 118.2(12) . . ?
C79 C78 C59 111.5(11) . . ?
C77 C78 C59 117.9(12) . . ?
C74 C79 C78 124.4(11) . . ?
C74 C79 C57 117.8(11) . . ?
C78 C79 C57 106.1(10) . . ?
C81 C80 C77 125.6(12) . . ?
C81 C80 C100 117.0(11) . . ?
C77 C80 C100 105.9(11) . . ?
C82 C81 C80 123.0(12) . . ?
C82 C81 C60 107.5(11) . . ?
C80 C81 C60 115.2(11) . . ?
C81 C82 C62 110.8(11) . . ?
C81 C82 C83 121.3(12) . . ?
C62 C82 C83 117.0(11) . . ?
C84 C83 C82 122.2(11) . . ?
C84 C83 C99 107.7(10) . . ?
C82 C83 C99 118.5(10) . . ?
C83 C84 C85 120.7(11) . . ?
C83 C84 C98 110.0(10) . . ?
C85 C84 C98 117.1(10) . . ?
C86 C85 C84 121.2(11) . . ?
C86 C85 C63 112.9(11) . . ?
C84 C85 C63 115.4(11) . . ?
C87 C86 C85 121.9(12) . . ?
C87 C86 C65 120.7(11) . . ?
C85 C86 C65 103.8(11) . . ?
C86 C87 C88 124.2(11) . . ?
C86 C87 C91 119.9(12) . . ?
C88 C87 C91 103.9(10) . . ?
C89 C88 C67 118.0(12) . . ?
C89 C88 C87 112.2(12) . . ?
C67 C88 C87 116.8(11) . . ?
C92 C89 C88 126.9(12) . . ?
C92 C89 C90 114.1(11) . . ?
C88 C89 C90 108.2(11) . . ?
C95 C90 C91 119.9(11) . . ?
C95 C90 C89 121.4(10) . . ?
C91 C90 C89 105.1(10) . . ?
C98 C91 C90 118.8(11) . . ?
C98 C91 C87 120.1(11) . . ?
C90 C91 C87 110.4(10) . . ?
C93 C92 C89 126.0(12) . . ?
C93 C92 C69 107.6(11) . . ?
C89 C92 C69 114.4(11) . . ?
C92 C93 C94 120.0(12) . . ?
C92 C93 C71 113.2(11) . . ?
C94 C93 C71 114.8(11) . . ?
C103 C94 C93 122.5(11) . . ?
C103 C94 C95 107.4(11) . . ?
C93 C94 C95 118.3(11) . . ?
C90 C95 C96 120.6(11) . . ?
C90 C95 C94 120.1(11) . . ?
C96 C95 C94 108.2(10) . . ?
C97 C96 C102 119.3(10) . . ?
C97 C96 C95 120.1(10) . . ?
C102 C96 C95 108.4(10) . . ?
C96 C97 C99 121.9(10) . . ?
C96 C97 C98 119.4(10) . . ?
C99 C97 C98 107.1(9) . . ?
C91 C98 C97 121.1(10) . . ?
C91 C98 C84 119.7(10) . . ?
C97 C98 C84 106.7(9) . . ?
C100 C99 C97 118.8(10) . . ?
C100 C99 C83 120.3(10) . . ?
C97 C99 C83 108.4(10) . . ?
C99 C100 C101 120.9(11) . . ?
C99 C100 C80 119.8(11) . . ?
C101 C100 C80 107.4(10) . . ?
C102 C101 C100 119.9(11) . . ?
C102 C101 C76 120.2(11) . . ?
C100 C101 C76 107.7(10) . . ?
C96 C102 C101 119.1(11) . . ?
C96 C102 C103 106.0(10) . . ?
C101 C102 C103 122.7(11) . . ?
C94 C103 C102 110.0(11) . . ?
C94 C103 C104 122.7(12) . . ?
C102 C103 C104 113.6(11) . . ?
C75 C104 C72 113.6(12) . . ?
C75 C104 C103 122.7(13) . . ?
C72 C104 C103 112.4(11) . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C108 C107 W2 173.0(7) . . ?
C109 C108 C113 116.8(9) . . ?
C109 C108 C107 120.6(9) . . ?
C113 C108 C107 122.6(8) . . ?
C110 C109 C108 120.5(13) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C111 C110 C109 121.7(15) . . ?
C111 C110 H110 119.2 . . ?
C109 C110 H110 119.2 . . ?
C110 C111 C112 120.2(12) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 H111 119.9 . . ?
C111 C112 C113 118.0(11) . . ?
C111 C112 H112 121.0 . . ?
C113 C112 H112 121.0 . . ?
C108 C113 C112 122.7(10) . . ?
C108 C113 H113 118.7 . . ?
C112 C113 H113 118.7 . . ?
C142 C114 C121 107.6(7) . . ?
C142 C114 C115 124.1(7) . . ?
C121 C114 C115 126.8(8) . . ?
C142 C114 W2 71.6(5) . . ?
C121 C114 W2 79.0(5) . . ?
C115 C114 W2 126.1(6) . . ?
C127 C122 C123 119.5(9) . . ?
C127 C122 C121 117.3(9) . . ?
C123 C122 C121 122.8(8) . . ?
C124 C123 C122 121.6(10) . . ?
C124 C123 H123 119.2 . . ?
C122 C123 H123 119.2 . . ?
C123 C124 C125 119.3(12) . . ?
C123 C124 H124 120.3 . . ?
C125 C124 H124 120.3 . . ?
C126 C125 C124 120.1(11) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C127 120.3(11) . . ?
C125 C126 H126 119.9 . . ?
C127 C126 H126 119.9 . . ?
C122 C127 C126 119.0(11) . . ?
C122 C127 H127 120.5 . . ?
C126 C127 H127 120.5 . . ?
C143 C142 C135 124.4(7) . . ?
C143 C142 C114 127.2(8) . . ?
C135 C142 C114 107.8(7) . . ?
C143 C142 W2 127.1(6) . . ?
C135 C142 W2 71.7(5) . . ?
C114 C142 W2 73.8(5) . . ?
C161 C160 C159 118.8(8) . . ?
C161 C160 C149 124.3(7) . . ?
C159 C160 C149 108.1(7) . . ?
C207 C171 C172 119.1(9) . . ?
C207 C171 C170 119.8(10) . . ?
C172 C171 C170 108.9(9) . . ?
C173 C172 C171 121.0(9) . . ?
C173 C172 C156 120.3(9) . . ?
C171 C172 C156 108.3(8) . . ?
C172 C173 C174 120.1(9) . . ?
C172 C173 C205 118.8(9) . . ?
C174 C173 C205 108.2(8) . . ?
C158 C174 C173 118.5(9) . . ?
C158 C174 C175 117.9(9) . . ?
C173 C174 C175 110.0(9) . . ?
C175 C176 C177 121.2(9) . . ?
C175 C176 C198 120.2(10) . . ?
C177 C176 C198 106.7(9) . . ?
C179 C178 C177 119.8(8) . . ?
C179 C178 C197 119.9(9) . . ?
C177 C178 C197 108.0(8) . . ?
C186 C187 C167 120.1(9) . . ?
C186 C187 C188 118.0(9) . . ?
C167 C187 C188 109.0(9) . . ?
C204 C203 C199 120.4(10) . . ?
C204 C203 C202 119.9(10) . . ?
C199 C203 C202 108.4(9) . . ?
C203 C204 C205 119.1(10) . . ?
C203 C204 C175 117.5(10) . . ?
C205 C204 C175 110.1(9) . . ?
S1 C209 S2 170.2(17) . . ?
C1 N1 W1 169.8(8) . . ?
C3 W1 N1 95.0(3) . . ?
C3 W1 C46 93.6(3) . . ?
N1 W1 C46 76.2(3) . . ?
C3 W1 C45 90.6(3) . . ?
N1 W1 C45 116.0(3) . . ?
C46 W1 C45 39.8(3) . . ?
C3 W1 C24 104.6(3) . . ?
N1 W1 C24 87.6(3) . . ?
C46 W1 C24 156.7(3) . . ?
C45 W1 C24 151.0(3) . . ?
C3 W1 C17 93.8(4) . . ?
N1 W1 C17 122.0(3) . . ?
C46 W1 C17 159.7(3) . . ?
C45 W1 C17 121.2(3) . . ?
C24 W1 C17 34.9(3) . . ?
C3 W1 C10 117.6(4) . . ?
N1 W1 C10 136.1(3) . . ?
C46 W1 C10 125.8(3) . . ?
C45 W1 C10 93.5(3) . . ?
C24 W1 C10 57.6(3) . . ?
C17 W1 C10 35.1(3) . . ?
C3 W1 C31 138.7(3) . . ?
N1 W1 C31 80.0(3) . . ?
C46 W1 C31 123.9(3) . . ?
C45 W1 C31 128.6(3) . . ?
C24 W1 C31 34.9(3) . . ?
C17 W1 C31 57.5(3) . . ?
C10 W1 C31 56.2(3) . . ?
C3 W1 C38 148.5(3) . . ?
N1 W1 C38 107.0(3) . . ?
C46 W1 C38 113.2(3) . . ?
C45 W1 C38 99.3(3) . . ?
C24 W1 C38 55.5(3) . . ?
C17 W1 C38 55.5(3) . . ?
C10 W1 C38 32.5(3) . . ?
C31 W1 C38 32.6(3) . . ?
N2 C105 C106 176.7(11) . . ?
C116 C115 C120 119.1(9) . . ?
C116 C115 C114 119.8(8) . . ?
C120 C115 C114 121.1(8) . . ?
C115 C116 C117 118.8(10) . . ?
C115 C116 H116 120.6 . . ?
C117 C116 H116 120.6 . . ?
C118 C117 C116 121.1(11) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
C117 C118 C119 120.8(10) . . ?
C117 C118 H118 119.6 . . ?
C119 C118 H118 119.6 . . ?
C118 C119 C120 119.6(10) . . ?
C118 C119 H119 120.2 . . ?
C120 C119 H119 120.2 . . ?
C119 C120 C115 120.6(9) . . ?
C119 C120 H120 119.7 . . ?
C115 C120 H120 119.7 . . ?
C128 C121 C114 108.3(7) . . ?
C128 C121 C122 127.6(8) . . ?
C114 C121 C122 123.7(8) . . ?
C128 C121 W2 70.5(5) . . ?
C114 C121 W2 67.3(5) . . ?
C122 C121 W2 133.7(6) . . ?
C121 C128 C135 107.9(7) . . ?
C121 C128 C129 125.6(7) . . ?
C135 C128 C129 126.5(7) . . ?
C121 C128 W2 77.3(5) . . ?
C135 C128 W2 68.3(4) . . ?
C129 C128 W2 118.1(6) . . ?
C130 C129 C134 116.4(9) . . ?
C130 C129 C128 120.2(8) . . ?
C134 C129 C128 123.3(9) . . ?
C129 C130 C131 123.2(10) . . ?
C129 C130 H130 118.4 . . ?
C131 C130 H130 118.4 . . ?
C132 C131 C130 120.8(11) . . ?
C132 C131 H131 119.6 . . ?
C130 C131 H131 119.6 . . ?
C131 C132 C133 117.6(11) . . ?
C131 C132 H132 121.2 . . ?
C133 C132 H132 121.2 . . ?
C132 C133 C134 121.5(12) . . ?
C132 C133 H133 119.3 . . ?
C134 C133 H133 119.3 . . ?
C129 C134 C133 120.4(11) . . ?
C129 C134 H134 119.8 . . ?
C133 C134 H134 119.8 . . ?
C142 C135 C128 107.8(7) . . ?
C142 C135 C136 124.1(7) . . ?
C128 C135 C136 126.9(7) . . ?
C142 C135 W2 73.2(4) . . ?
C128 C135 W2 77.0(4) . . ?
C136 C135 W2 124.9(6) . . ?
C137 C136 C141 117.3(8) . . ?
C137 C136 C135 117.0(8) . . ?
C141 C136 C135 125.5(8) . . ?
C138 C137 C136 121.9(10) . . ?
C138 C137 H137 119.0 . . ?
C136 C137 H137 119.0 . . ?
C137 C138 C139 119.9(10) . . ?
C137 C138 H138 120.1 . . ?
C139 C138 H138 120.1 . . ?
C140 C139 C138 119.8(9) . . ?
C140 C139 H139 120.1 . . ?
C138 C139 H139 120.1 . . ?
C139 C140 C141 120.2(10) . . ?
C139 C140 H140 119.9 . . ?
C141 C140 H140 119.9 . . ?
C140 C141 C136 120.7(9) . . ?
C140 C141 H141 119.7 . . ?
C136 C141 H141 119.7 . . ?
C148 C143 C144 118.3(8) . . ?
C148 C143 C142 123.9(9) . . ?
C144 C143 C142 117.7(8) . . ?
C145 C144 C143 119.3(10) . . ?
C145 C144 H144 120.3 . . ?
C143 C144 H144 120.3 . . ?
C146 C145 C144 122.0(12) . . ?
C146 C145 H145 119.0 . . ?
C144 C145 H145 119.0 . . ?
C147 C146 C145 118.7(11) . . ?
C147 C146 H146 120.6 . . ?
C145 C146 H146 120.6 . . ?
C146 C147 C148 121.1(11) . . ?
C146 C147 H147 119.4 . . ?
C148 C147 H147 119.5 . . ?
C143 C148 C147 120.6(10) . . ?
C143 C148 H148 119.7 . . ?
C147 C148 H148 119.7 . . ?
C157 C149 C160 104.8(7) . . ?
C157 C149 C150 116.4(7) . . ?
C160 C149 C150 113.7(7) . . ?
C157 C149 W2 128.3(6) . . ?
C160 C149 W2 120.1(5) . . ?
C150 C149 W2 69.0(4) . . ?
C151 C150 C154 103.9(7) . . ?
C151 C150 C149 118.3(7) . . ?
C154 C150 C149 116.7(7) . . ?
C151 C150 W2 119.4(6) . . ?
C154 C150 W2 125.4(5) . . ?
C149 C150 W2 71.2(4) . . ?
C162 C151 C152 119.3(8) . . ?
C162 C151 C150 123.4(8) . . ?
C152 C151 C150 109.1(7) . . ?
C165 C152 C151 120.2(8) . . ?
C165 C152 C153 121.4(8) . . ?
C151 C152 C153 107.5(7) . . ?
C168 C153 C154 120.5(8) . . ?
C168 C153 C152 119.8(8) . . ?
C154 C153 C152 108.6(7) . . ?
C155 C154 C153 119.4(8) . . ?
C155 C154 C150 123.0(7) . . ?
C153 C154 C150 109.6(7) . . ?
C154 C155 C170 121.2(8) . . ?
C154 C155 C156 120.0(8) . . ?
C170 C155 C156 107.1(8) . . ?
C157 C156 C172 121.7(8) . . ?
C157 C156 C155 118.5(8) . . ?
C172 C156 C155 107.7(8) . . ?
C156 C157 C158 117.4(8) . . ?
C156 C157 C149 124.6(8) . . ?
C158 C157 C149 109.7(7) . . ?
C159 C158 C174 120.7(8) . . ?
C159 C158 C157 108.1(8) . . ?
C174 C158 C157 121.8(8) . . ?
C177 C159 C158 120.4(8) . . ?
C177 C159 C160 120.9(8) . . ?
C158 C159 C160 107.8(7) . . ?
C160 C161 C179 120.2(8) . . ?
C160 C161 C162 120.8(7) . . ?
C179 C161 C162 108.5(7) . . ?
C151 C162 C163 120.2(8) . . ?
C151 C162 C161 118.9(8) . . ?
C163 C162 C161 108.1(7) . . ?
C162 C163 C164 120.5(8) . . ?
C162 C163 C180 107.8(8) . . ?
C164 C163 C180 120.2(8) . . ?
C165 C164 C163 119.8(8) . . ?
C165 C164 C183 108.3(8) . . ?
C163 C164 C183 119.7(8) . . ?
C152 C165 C164 119.8(8) . . ?
C152 C165 C166 118.6(8) . . ?
C164 C165 C166 107.6(8) . . ?
C167 C166 C184 122.1(9) . . ?
C167 C166 C165 120.0(9) . . ?
C184 C166 C165 107.1(8) . . ?
C166 C167 C168 121.7(9) . . ?
C166 C167 C187 119.4(9) . . ?
C168 C167 C187 107.2(8) . . ?
C153 C168 C167 118.4(9) . . ?
C153 C168 C169 118.7(9) . . ?
C167 C168 C169 108.9(8) . . ?
C170 C169 C188 120.6(9) . . ?
C170 C169 C168 120.1(9) . . ?
C188 C169 C168 108.0(9) . . ?
C169 C170 C155 120.2(9) . . ?
C169 C170 C171 120.0(9) . . ?
C155 C170 C171 108.0(8) . . ?
C176 C175 C174 121.6(10) . . ?
C176 C175 C204 121.8(10) . . ?
C174 C175 C204 104.6(9) . . ?
C159 C177 C178 118.8(9) . . ?
C159 C177 C176 118.3(8) . . ?
C178 C177 C176 109.6(8) . . ?
C178 C179 C161 121.5(8) . . ?
C178 C179 C180 120.0(8) . . ?
C161 C179 C180 106.9(7) . . ?
C181 C180 C163 119.2(8) . . ?
C181 C180 C179 119.9(9) . . ?
C163 C180 C179 108.7(8) . . ?
C180 C181 C182 120.1(8) . . ?
C180 C181 C196 118.5(9) . . ?
C182 C181 C196 110.4(8) . . ?
C183 C182 C181 121.1(9) . . ?
C183 C182 C194 118.4(8) . . ?
C181 C182 C194 107.3(8) . . ?
C182 C183 C184 121.5(9) . . ?
C182 C183 C164 119.6(8) . . ?
C184 C183 C164 108.3(8) . . ?
C185 C184 C183 120.1(9) . . ?
C185 C184 C166 118.6(9) . . ?
C183 C184 C166 108.7(8) . . ?
C184 C185 C186 121.1(9) . . ?
C184 C185 C193 120.6(9) . . ?
C186 C185 C193 106.7(8) . . ?
C187 C186 C191 120.3(9) . . ?
C187 C186 C185 118.6(9) . . ?
C191 C186 C185 108.6(8) . . ?
C189 C188 C169 118.9(10) . . ?
C189 C188 C187 122.2(9) . . ?
C169 C188 C187 106.8(9) . . ?
C188 C189 C207 122.8(10) . . ?
C188 C189 C190 121.4(10) . . ?
C207 C189 C190 105.2(9) . . ?
C191 C190 C208 120.1(10) . . ?
C191 C190 C189 117.6(10) . . ?
C208 C190 C189 109.8(9) . . ?
C190 C191 C192 118.2(9) . . ?
C190 C191 C186 120.5(9) . . ?
C192 C191 C186 108.7(9) . . ?
C201 C192 C191 121.9(10) . . ?
C201 C192 C193 119.0(9) . . ?
C191 C192 C193 107.4(8) . . ?
C194 C193 C192 120.5(9) . . ?
C194 C193 C185 118.3(9) . . ?
C192 C193 C185 108.6(8) . . ?
C195 C194 C193 119.2(9) . . ?
C195 C194 C182 107.6(8) . . ?
C193 C194 C182 121.1(9) . . ?
C200 C195 C194 119.7(9) . . ?
C200 C195 C196 120.6(9) . . ?
C194 C195 C196 108.0(8) . . ?
C197 C196 C181 122.0(9) . . ?
C197 C196 C195 119.6(9) . . ?
C181 C196 C195 106.8(8) . . ?
C196 C197 C198 121.8(9) . . ?
C196 C197 C178 119.7(9) . . ?
C198 C197 C178 106.4(9) . . ?
C199 C198 C197 118.1(10) . . ?
C199 C198 C176 119.9(10) . . ?
C197 C198 C176 109.2(9) . . ?
C198 C199 C203 120.1(10) . . ?
C198 C199 C200 120.2(10) . . ?
C203 C199 C200 107.4(9) . . ?
C195 C200 C201 119.2(9) . . ?
C195 C200 C199 119.7(9) . . ?
C201 C200 C199 109.7(9) . . ?
C192 C201 C200 122.4(10) . . ?
C192 C201 C202 120.3(9) . . ?
C200 C201 C202 105.3(9) . . ?
C208 C202 C203 120.3(10) . . ?
C208 C202 C201 118.6(10) . . ?
C203 C202 C201 109.1(9) . . ?
C206 C205 C173 120.9(10) . . ?
C206 C205 C204 121.4(11) . . ?
C173 C205 C204 107.0(9) . . ?
C205 C206 C207 119.8(11) . . ?
C205 C206 C208 118.9(10) . . ?
C207 C206 C208 107.1(10) . . ?
C206 C207 C171 120.2(10) . . ?
C206 C207 C189 110.3(10) . . ?
C171 C207 C189 118.1(10) . . ?
C202 C208 C190 120.8(10) . . ?
C202 C208 C206 120.3(10) . . ?
C190 C208 C206 107.5(9) . . ?
C105 N2 W2 167.8(7) . . ?
C107 W2 N2 98.8(3) . . ?
C107 W2 C150 95.6(3) . . ?
N2 W2 C150 77.3(3) . . ?
C107 W2 C149 90.2(3) . . ?
N2 W2 C149 117.1(3) . . ?
C150 W2 C149 39.8(3) . . ?
C107 W2 C135 108.2(3) . . ?
N2 W2 C135 82.5(3) . . ?
C150 W2 C135 150.8(3) . . ?
C149 W2 C135 151.3(3) . . ?
C107 W2 C142 90.5(3) . . ?
N2 W2 C142 115.3(3) . . ?
C150 W2 C142 165.1(3) . . ?
C149 W2 C142 126.8(3) . . ?
C135 W2 C142 35.0(3) . . ?
C107 W2 C114 108.1(3) . . ?
N2 W2 C114 137.0(3) . . ?
C150 W2 C114 130.7(3) . . ?
C149 W2 C114 96.2(3) . . ?
C135 W2 C114 57.7(3) . . ?
C142 W2 C114 34.5(3) . . ?
C107 W2 C128 142.9(3) . . ?
N2 W2 C128 82.0(3) . . ?
C150 W2 C128 120.4(3) . . ?
C149 W2 C128 122.7(3) . . ?
C135 W2 C128 34.7(3) . . ?
C142 W2 C128 57.1(3) . . ?
C114 W2 C128 56.3(3) . . ?
C107 W2 C121 141.6(3) . . ?
N2 W2 C121 111.4(3) . . ?
C150 W2 C121 113.4(3) . . ?
C149 W2 C121 96.3(3) . . ?
C135 W2 C121 55.6(3) . . ?
C142 W2 C121 55.7(3) . . ?
C114 W2 C121 33.7(3) . . ?
C128 W2 C121 32.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.114(11) . ?
C1 C2 1.455(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.430(13) . ?
C3 W1 1.777(10) . ?
C4 C9 1.341(14) . ?
C4 C5 1.400(14) . ?
C5 C6 1.388(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.336(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(17) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C38 1.418(12) . ?
C10 C17 1.451(13) . ?
C10 C11 1.474(12) . ?
C10 W1 2.437(9) . ?
C11 C16 1.388(13) . ?
C11 C12 1.404(14) . ?
C12 C13 1.375(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.353(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C24 1.414(11) . ?
C17 C18 1.470(13) . ?
C17 W1 2.367(9) . ?
C18 C23 1.350(15) . ?
C18 C19 1.412(13) . ?
C19 C20 1.373(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(15) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C31 1.457(12) . ?
C24 C25 1.510(12) . ?
C24 W1 2.346(8) . ?
C25 C26 1.359(16) . ?
C25 C30 1.358(17) . ?
C26 C27 1.38(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.39(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.36(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.347(18) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C38 1.434(11) . ?
C31 C32 1.490(12) . ?
C31 W1 2.495(8) . ?
C32 C37 1.403(12) . ?
C32 C33 1.394(12) . ?
C33 C34 1.404(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(13) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.494(12) . ?
C38 W1 2.596(8) . ?
C39 C44 1.419(13) . ?
C39 C40 1.404(13) . ?
C40 C41 1.373(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.366(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.366(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(15) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C56 1.493(12) . ?
C45 C53 1.481(12) . ?
C45 C46 1.526(11) . ?
C45 W1 2.253(8) . ?
C46 C47 1.473(12) . ?
C46 C50 1.462(12) . ?
C46 W1 2.229(8) . ?
C47 C58 1.341(13) . ?
C47 C48 1.461(13) . ?
C48 C49 1.396(15) . ?
C48 C61 1.423(15) . ?
C49 C64 1.412(15) . ?
C49 C50 1.453(13) . ?
C50 C51 1.357(13) . ?
C51 C52 1.474(13) . ?
C51 C66 1.470(14) . ?
C52 C53 1.384(13) . ?
C52 C68 1.446(14) . ?
C53 C54 1.426(13) . ?
C54 C55 1.395(14) . ?
C54 C70 1.434(14) . ?
C55 C73 1.432(15) . ?
C55 C56 1.426(13) . ?
C56 C57 1.367(14) . ?
C57 C58 1.478(14) . ?
C57 C79 1.472(15) . ?
C58 C59 1.471(14) . ?
C59 C60 1.367(15) . ?
C59 C78 1.409(16) . ?
C60 C61 1.378(16) . ?
C60 C81 1.498(16) . ?
C61 C62 1.461(15) . ?
C62 C63 1.285(15) . ?
C62 C82 1.465(16) . ?
C63 C85 1.477(15) . ?
C63 C64 1.502(15) . ?
C64 C65 1.337(16) . ?
C65 C66 1.435(15) . ?
C65 C86 1.512(16) . ?
C66 C67 1.410(15) . ?
C67 C88 1.439(16) . ?
C67 C68 1.433(15) . ?
C68 C69 1.385(15) . ?
C69 C70 1.357(14) . ?
C69 C92 1.524(16) . ?
C70 C71 1.562(16) . ?
C71 C72 1.277(16) . ?
C71 C93 1.498(16) . ?
C72 C73 1.479(16) . ?
C72 C104 1.518(16) . ?
C73 C74 1.376(16) . ?
C74 C79 1.369(16) . ?
C74 C75 1.555(16) . ?
C75 C104 1.304(17) . ?
C75 C76 1.421(16) . ?
C76 C77 1.405(16) . ?
C76 C101 1.511(16) . ?
C77 C78 1.437(16) . ?
C77 C80 1.422(16) . ?
C78 C79 1.451(16) . ?
C80 C81 1.378(16) . ?
C80 C100 1.517(16) . ?
C81 C82 1.373(16) . ?
C82 C83 1.409(15) . ?
C83 C84 1.373(15) . ?
C83 C99 1.460(15) . ?
C84 C85 1.435(15) . ?
C84 C98 1.451(15) . ?
C85 C86 1.393(16) . ?
C86 C87 1.322(15) . ?
C87 C88 1.456(16) . ?
C87 C91 1.469(15) . ?
C88 C89 1.379(16) . ?
C89 C92 1.411(16) . ?
C89 C90 1.492(16) . ?
C90 C95 1.390(15) . ?
C90 C91 1.450(15) . ?
C91 C98 1.384(15) . ?
C92 C93 1.360(16) . ?
C93 C94 1.419(16) . ?
C94 C103 1.378(16) . ?
C94 C95 1.464(15) . ?
C95 C96 1.432(15) . ?
C96 C97 1.380(14) . ?
C96 C102 1.432(15) . ?
C97 C99 1.424(14) . ?
C97 C98 1.451(14) . ?
C99 C100 1.365(14) . ?
C100 C101 1.436(16) . ?
C101 C102 1.400(16) . ?
C102 C103 1.477(16) . ?
C103 C104 1.495(16) . ?
C106 C105 1.454(13) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 C108 1.447(11) . ?
C107 W2 1.786(8) . ?
C108 C109 1.360(15) . ?
C108 C113 1.372(13) . ?
C109 C110 1.374(17) . ?
C109 H109 0.9500 . ?
C110 C111 1.326(19) . ?
C110 H110 0.9500 . ?
C111 C112 1.359(17) . ?
C111 H111 0.9500 . ?
C112 C113 1.381(14) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C142 1.432(11) . ?
C114 C121 1.457(11) . ?
C114 C115 1.482(12) . ?
C114 W2 2.426(9) . ?
C122 C127 1.395(13) . ?
C122 C123 1.387(13) . ?
C122 C121 1.503(11) . ?
C123 C124 1.370(14) . ?
C123 H123 0.9500 . ?
C124 C125 1.386(17) . ?
C124 H124 0.9500 . ?
C125 C126 1.395(18) . ?
C125 H125 0.9500 . ?
C126 C127 1.396(15) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C142 C143 1.460(11) . ?
C142 C135 1.437(11) . ?
C142 W2 2.397(8) . ?
C160 C161 1.365(11) . ?
C160 C159 1.456(12) . ?
C160 C149 1.493(11) . ?
C171 C207 1.397(14) . ?
C171 C172 1.443(13) . ?
C171 C170 1.457(13) . ?
C172 C173 1.367(12) . ?
C172 C156 1.439(13) . ?
C173 C174 1.443(13) . ?
C173 C205 1.458(14) . ?
C174 C158 1.400(13) . ?
C174 C175 1.470(13) . ?
C176 C175 1.356(13) . ?
C176 C177 1.444(13) . ?
C176 C198 1.439(14) . ?
C178 C179 1.379(12) . ?
C178 C177 1.427(13) . ?
C178 C197 1.460(13) . ?
C187 C186 1.402(13) . ?
C187 C167 1.451(13) . ?
C187 C188 1.461(13) . ?
C203 C204 1.423(15) . ?
C203 C199 1.428(14) . ?
C203 C202 1.424(14) . ?
C204 C205 1.450(14) . ?
C204 C175 1.480(14) . ?
C209 S1 1.504(17) . ?
C209 S2 1.535(18) . ?
N1 W1 2.116(7) . ?
C105 N2 1.136(11) . ?
C115 C116 1.388(13) . ?
C115 C120 1.406(12) . ?
C116 C117 1.381(14) . ?
C116 H116 0.9500 . ?
C117 C118 1.350(16) . ?
C117 H117 0.9500 . ?
C118 C119 1.377(16) . ?
C118 H118 0.9500 . ?
C119 C120 1.354(13) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C128 1.409(11) . ?
C121 W2 2.580(8) . ?
C128 C135 1.457(11) . ?
C128 C129 1.492(11) . ?
C128 W2 2.493(8) . ?
C129 C130 1.370(13) . ?
C129 C134 1.388(13) . ?
C130 C131 1.376(13) . ?
C130 H130 0.9500 . ?
C131 C132 1.368(15) . ?
C131 H131 0.9500 . ?
C132 C133 1.374(16) . ?
C132 H132 0.9500 . ?
C133 C134 1.408(15) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.494(11) . ?
C135 W2 2.377(8) . ?
C136 C137 1.382(12) . ?
C136 C141 1.388(12) . ?
C137 C138 1.374(13) . ?
C137 H137 0.9500 . ?
C138 C139 1.361(15) . ?
C138 H138 0.9500 . ?
C139 C140 1.372(15) . ?
C139 H139 0.9500 . ?
C140 C141 1.385(12) . ?
C140 H140 0.9500 . ?
C141 H141 0.9500 . ?
C143 C148 1.380(12) . ?
C143 C144 1.401(13) . ?
C144 C145 1.413(13) . ?
C144 H144 0.9500 . ?
C145 C146 1.355(16) . ?
C145 H145 0.9500 . ?
C146 C147 1.368(16) . ?
C146 H146 0.9500 . ?
C147 C148 1.410(14) . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C149 C157 1.449(11) . ?
C149 C150 1.521(11) . ?
C149 W2 2.248(8) . ?
C150 C151 1.479(11) . ?
C150 C154 1.483(11) . ?
C150 W2 2.218(8) . ?
C151 C162 1.364(11) . ?
C151 C152 1.453(11) . ?
C152 C165 1.382(12) . ?
C152 C153 1.441(12) . ?
C153 C168 1.419(12) . ?
C153 C154 1.423(12) . ?
C154 C155 1.361(11) . ?
C155 C170 1.447(12) . ?
C155 C156 1.497(12) . ?
C156 C157 1.374(11) . ?
C157 C158 1.447(11) . ?
C158 C159 1.438(12) . ?
C159 C177 1.424(12) . ?
C161 C179 1.451(12) . ?
C161 C162 1.464(11) . ?
C162 C163 1.436(12) . ?
C163 C164 1.378(12) . ?
C163 C180 1.460(12) . ?
C164 C165 1.426(12) . ?
C164 C183 1.463(12) . ?
C165 C166 1.484(12) . ?
C166 C167 1.362(12) . ?
C166 C184 1.448(13) . ?
C167 C168 1.456(13) . ?
C168 C169 1.444(13) . ?
C169 C170 1.360(13) . ?
C169 C188 1.470(14) . ?
C179 C180 1.458(13) . ?
C180 C181 1.403(13) . ?
C181 C182 1.421(12) . ?
C181 C196 1.447(13) . ?
C182 C183 1.381(12) . ?
C182 C194 1.473(13) . ?
C183 C184 1.424(12) . ?
C184 C185 1.375(13) . ?
C185 C186 1.462(13) . ?
C185 C193 1.475(12) . ?
C186 C191 1.451(14) . ?
C188 C189 1.332(13) . ?
C189 C207 1.455(14) . ?
C189 C190 1.469(14) . ?
C190 C191 1.414(14) . ?
C190 C208 1.428(14) . ?
C191 C192 1.455(13) . ?
C192 C201 1.338(13) . ?
C192 C193 1.460(13) . ?
C193 C194 1.376(12) . ?
C194 C195 1.457(13) . ?
C195 C200 1.383(13) . ?
C195 C196 1.464(13) . ?
C196 C197 1.356(13) . ?
C197 C198 1.460(14) . ?
C198 C199 1.419(15) . ?
C199 C200 1.450(14) . ?
C200 C201 1.436(13) . ?
C201 C202 1.474(14) . ?
C202 C208 1.395(14) . ?
C205 C206 1.368(14) . ?
C206 C207 1.431(14) . ?
C206 C208 1.471(15) . ?
N2 W2 2.092(7) . ?
