#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:52:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178795 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/49/4104962.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_4104962
loop_
_publ_author_name
'Yutaka Matsuo'
'Masashi Maruyama'
'S. Shankara Gayathri'
'Tomoya Uchida'
'Dirk M. Guldi'
'Hideo Kishida'
'Arao Nakamura'
'Eiichi Nakamura'
_publ_contact_author             'MATSUO, Yutaka'
_publ_contact_author_email       matsuo@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 π-Conjugated Multidonor/Acceptor Arrays of
 Fullerene-Cobaltadithiolene-Tetrathiafulvalene: From Synthesis and
 Structure to Electronic Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12643
_journal_page_last               12649
_journal_paper_doi               10.1021/ja902312q
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C120 H78 Co1 S6'
_chemical_formula_sum            'C240 H142 Co2 S12'
_chemical_formula_weight         3528.12
_chemical_name_systematic
;
 Ar5C60CoS2C2S2C2S2C2S2CoC60Ar5_CS2_C6H6
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-03-23T16:46:40-00:00
_cell_angle_alpha                90
_cell_angle_beta                 108.671(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.931(3)
_cell_length_b                   18.8015(14)
_cell_length_c                   23.7230(16)
_cell_measurement_reflns_used    79465
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_measurement_wavelength     0.71073
_cell_volume                     17296(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1493
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79465
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       prism
_exptl_crystal_F_000             7312
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.649
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         19567
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.49
_refine_ls_R_factor_all          0.2557
_refine_ls_R_factor_gt           0.1699
_refine_ls_shift/su_max          7.923
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4263
_refine_ls_wR_factor_ref         0.4839
_reflns_number_gt                9510
_reflns_number_total             19567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902312q_si_003.cif
_cod_data_source_block           CoTTF_CS2
_cod_original_cell_volume        17295(2)
_cod_database_code               4104962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 Co 0.13631(3) -0.00026(6) 0.44864(5) 0.0430(3) Uani 1 1 d . A 1
S1 S 0.10227(5) 0.08155(12) 0.45820(11) 0.0499(6) Uani 1 1 d . A 1
S2 S 0.10355(5) -0.08207(11) 0.46219(11) 0.0487(6) Uani 1 1 d . A 1
S3 S 0.03868(5) 0.07882(12) 0.49584(12) 0.0538(6) Uani 1 1 d . A 1
S4 S 0.03921(6) -0.07894(12) 0.49814(12) 0.0563(6) Uani 1 1 d . A 1
S5 S 0.21362(9) 0.6803(2) 0.29891(17) 0.0997(11) Uiso 1 1 d . B 1
S6 S 0.15983(11) 0.5611(3) 0.2692(2) 0.1132(12) Uiso 1 1 d . B 1
C1 C 0.17463(19) 0.0636(4) 0.4321(4) 0.0429(18) Uani 1 1 d . A 1
C2 C 0.1639(2) 0.0103(4) 0.3872(4) 0.049(2) Uani 1 1 d . A 1
C3 C 0.17006(19) -0.0578(4) 0.4161(4) 0.0412(18) Uani 1 1 d . A 1
C4 C 0.18496(18) -0.0461(4) 0.4790(4) 0.0406(18) Uani 1 1 d . A 1
C5 C 0.1869(2) 0.0278(4) 0.4885(4) 0.0441(18) Uani 1 1 d . A 1
C6 C 0.21070(19) 0.0630(4) 0.5447(4) 0.0432(18) Uani 1 1 d . A 1
C7 C 0.23004(19) 0.1223(4) 0.5225(4) 0.0419(18) Uani 1 1 d . A 1
C8 C 0.2170(2) 0.1572(4) 0.4684(4) 0.0458(19) Uani 1 1 d . A 1
C9 C 0.1823(2) 0.1400(4) 0.4209(4) 0.0465(19) Uani 1 1 d . A 1
C10 C 0.1932(2) 0.1370(5) 0.3641(4) 0.048(2) Uani 1 1 d . A 1
C11 C 0.1836(2) 0.0854(5) 0.3226(4) 0.050(2) Uani 1 1 d . A 1
C12 C 0.1601(2) 0.0233(4) 0.3245(4) 0.0434(18) Uani 1 1 d . A 1
C13 C 0.1799(2) -0.0395(5) 0.3049(4) 0.047(2) Uani 1 1 d . A 1
C14 C 0.1859(2) -0.1022(5) 0.3320(4) 0.0451(19) Uani 1 1 d . A 1
C15 C 0.1744(2) -0.1264(4) 0.3850(4) 0.0461(19) Uani 1 1 d . A 1
C16 C 0.20769(19) -0.1611(4) 0.4261(4) 0.0404(18) Uani 1 1 d . A 1
C17 C 0.2210(2) -0.1488(4) 0.4855(4) 0.0431(18) Uani 1 1 d . A 1
C18 C 0.2055(2) -0.1010(4) 0.5232(3) 0.0404(17) Uani 1 1 d . A 1
C19 C 0.23859(19) -0.0610(5) 0.5607(4) 0.0450(19) Uani 1 1 d . A 1
C20 C 0.2408(2) 0.0105(4) 0.5705(4) 0.0434(19) Uani 1 1 d . A 1
C21 C 0.2731(2) 0.0469(4) 0.5797(4) 0.0451(19) Uani 1 1 d . A 1
C22 C 0.2663(2) 0.1151(4) 0.5499(4) 0.0456(19) Uani 1 1 d . A 1
C23 C 0.2892(2) 0.1443(4) 0.5230(4) 0.0461(19) Uani 1 1 d . A 1
C24 C 0.2765(2) 0.1791(4) 0.4680(4) 0.046(2) Uani 1 1 d . A 1
C25 C 0.2406(2) 0.1835(4) 0.4405(4) 0.047(2) Uani 1 1 d . A 1
C26 C 0.2262(2) 0.1712(4) 0.3768(4) 0.051(2) Uani 1 1 d . A 1
C27 C 0.2484(2) 0.1551(5) 0.3431(4) 0.051(2) Uani 1 1 d . A 1
C28 C 0.2378(2) 0.1012(5) 0.2974(4) 0.047(2) Uani 1 1 d . A 1
C29 C 0.2064(2) 0.0661(5) 0.2886(4) 0.049(2) Uani 1 1 d . A 1
C30 C 0.2044(2) -0.0083(5) 0.2786(4) 0.052(2) Uani 1 1 d . A 1
C31 C 0.2334(2) -0.0476(5) 0.2793(4) 0.049(2) Uani 1 1 d . A 1
C32 C 0.2397(2) -0.1150(4) 0.3064(4) 0.0455(19) Uani 1 1 d . A 1
C33 C 0.2172(2) -0.1415(5) 0.3356(4) 0.049(2) Uani 1 1 d . A 1
C34 C 0.2297(2) -0.1758(4) 0.3902(4) 0.0462(19) Uani 1 1 d . A 1
C35 C 0.2658(2) -0.1840(4) 0.4176(4) 0.0458(19) Uani 1 1 d . A 1
C36 C 0.2799(2) -0.1718(4) 0.4818(4) 0.052(2) Uani 1 1 d . A 1
C37 C 0.2587(2) -0.1540(4) 0.5144(4) 0.0463(19) Uani 1 1 d . A 1
C38 C 0.2686(2) -0.0992(5) 0.5595(4) 0.049(2) Uani 1 1 d . A 1
C39 C 0.30022(19) -0.0654(4) 0.5710(3) 0.0405(18) Uani 1 1 d . A 1
C40 C 0.3024(2) 0.0083(5) 0.5810(4) 0.048(2) Uani 1 1 d . A 1
C41 C 0.3262(2) 0.0391(5) 0.5534(4) 0.047(2) Uani 1 1 d . A 1
C42 C 0.3195(2) 0.1028(5) 0.5244(4) 0.051(2) Uani 1 1 d . A 1
C43 C 0.3254(2) 0.1150(5) 0.4674(4) 0.053(2) Uani 1 1 d . A 1
C44 C 0.2981(2) 0.1608(4) 0.4323(4) 0.051(2) Uani 1 1 d . A 1
C45 C 0.2850(2) 0.1497(5) 0.3714(5) 0.054(2) Uani 1 1 d . A 1
C46 C 0.2969(2) 0.0922(5) 0.3427(4) 0.051(2) Uani 1 1 d . A 1
C47 C 0.2678(2) 0.0620(5) 0.2981(4) 0.051(2) Uani 1 1 d . A 1
C48 C 0.2658(2) -0.0108(5) 0.2889(4) 0.054(2) Uani 1 1 d . A 1
C49 C 0.2930(2) -0.0573(5) 0.3242(4) 0.051(2) Uani 1 1 d . A 1
C50 C 0.2762(2) -0.1222(5) 0.3360(4) 0.052(2) Uani 1 1 d . A 1
C51 C 0.2894(2) -0.1564(5) 0.3905(4) 0.047(2) Uani 1 1 d . A 1
C52 C 0.3181(2) -0.1267(5) 0.4351(4) 0.054(2) Uani 1 1 d . A 1
C53 C 0.3130(2) -0.1365(5) 0.4935(4) 0.049(2) Uani 1 1 d . A 1
C54 C 0.3227(2) -0.0858(5) 0.5356(4) 0.048(2) Uani 1 1 d . A 1
C55 C 0.3391(2) -0.0202(5) 0.5253(4) 0.051(2) Uani 1 1 d . A 1
C56 C 0.3451(2) -0.0100(5) 0.4717(4) 0.053(2) Uani 1 1 d . A 1
C57 C 0.3374(2) 0.0585(5) 0.4406(4) 0.051(2) Uani 1 1 d . A 1
C58 C 0.3236(2) 0.0463(5) 0.3780(5) 0.055(2) Uani 1 1 d . A 1
C59 C 0.3205(2) -0.0292(5) 0.3672(4) 0.052(2) Uani 1 1 d . A 1
C60 C 0.3342(2) -0.0645(5) 0.4255(4) 0.053(2) Uani 1 1 d . A 1
C61 C 0.1530(2) 0.1910(5) 0.4168(4) 0.050(2) Uani 1 1 d . A 1
C62 C 0.1491(2) 0.2209(4) 0.4693(4) 0.050(2) Uani 1 1 d . A 1
H62 H 0.1665 0.2127 0.5064 0.06 Uiso 1 1 calc R A 1
C63 C 0.1209(2) 0.2615(5) 0.4678(4) 0.053(2) Uani 1 1 d . A 1
H63 H 0.1186 0.2794 0.5038 0.063 Uiso 1 1 calc R A 1
C64 C 0.0954(2) 0.2767(6) 0.4135(5) 0.068(3) Uani 1 1 d D A 1
C65 C 0.0993(3) 0.2498(7) 0.3615(6) 0.079(3) Uani 1 1 d . A 1
H65 H 0.0823 0.2596 0.3243 0.095 Uiso 1 1 calc R A 1
C66 C 0.1290(2) 0.2072(6) 0.3637(5) 0.065(3) Uani 1 1 d . A 1
H66 H 0.1318 0.1902 0.3279 0.078 Uiso 1 1 calc R A 1
C67 C 0.0649(3) 0.3202(7) 0.4113(6) 0.088(3) Uiso 1 1 d D A 1
H67A H 0.0571 0.3079 0.4455 0.106 Uiso 1 1 calc R A 1
H67B H 0.0459 0.3094 0.3743 0.106 Uiso 1 1 calc R A 1
C68 C 0.0735(6) 0.3989(9) 0.4133(11) 0.183(9) Uiso 1 1 d D A 1
H68A H 0.0522 0.4245 0.3907 0.22 Uiso 1 1 calc R A 1
H68B H 0.0796 0.4146 0.4553 0.22 Uiso 1 1 calc R A 1
C69 C 0.1017(11) 0.422(3) 0.390(3) 0.64(6) Uiso 1 1 d D A 1
H69A H 0.1131 0.38 0.3797 0.772 Uiso 1 1 calc R A 1
H69B H 0.1193 0.4493 0.4212 0.772 Uiso 1 1 calc R A 1
C70 C 0.0871(16) 0.470(3) 0.333(2) 0.44(3) Uiso 1 1 d D A 1
H70A H 0.1057 0.4827 0.3177 0.656 Uiso 1 1 calc R A 1
H70B H 0.0773 0.5137 0.3442 0.656 Uiso 1 1 calc R A 1
H70C H 0.0691 0.4442 0.3031 0.656 Uiso 1 1 calc R A 1
C71 C 0.1231(2) 0.0354(5) 0.2794(4) 0.056(2) Uani 1 1 d . A 1
C72 C 0.1188(3) 0.0365(8) 0.2199(5) 0.081(3) Uani 1 1 d . A 1
H72 H 0.1381 0.0292 0.2065 0.097 Uiso 1 1 calc R A 1
C73 C 0.0861(3) 0.0483(11) 0.1786(6) 0.129(7) Uani 1 1 d . A 1
H73 H 0.0829 0.0481 0.1371 0.154 Uiso 1 1 calc R A 1
C74 C 0.0596(4) 0.0598(10) 0.1984(8) 0.116(5) Uiso 1 1 d . A 1
C75 C 0.0630(2) 0.0606(7) 0.2580(5) 0.075(3) Uani 1 1 d . A 1
H75 H 0.0439 0.0706 0.271 0.09 Uiso 1 1 calc R A 1
C76 C 0.0955(2) 0.0463(6) 0.2988(4) 0.061(2) Uani 1 1 d . A 1
H76 H 0.0984 0.0441 0.3402 0.073 Uiso 1 1 calc R A 1
C77 C 0.0243(6) 0.1101(14) 0.1555(12) 0.158(9) Uiso 0.8 1 d PD A 1
H77A H 0.0134 0.0833 0.1183 0.189 Uiso 1 1 calc R A 1
H77B H 0.0073 0.1113 0.1774 0.189 Uiso 1 1 calc R A 1
C78 C 0.0292(7) 0.1896(13) 0.1371(12) 0.175(10) Uiso 0.8 1 d PD A 1
H78A H 0.0502 0.1927 0.1252 0.209 Uiso 1 1 calc R A 1
H78B H 0.0092 0.2034 0.1024 0.209 Uiso 1 1 calc R A 1
C79 C 0.0323(7) 0.2419(14) 0.1895(11) 0.155(9) Uiso 0.8 1 d PD A 1
H79A H 0.0107 0.2403 0.1997 0.186 Uiso 1 1 calc R A 1
H79B H 0.0513 0.2258 0.2248 0.186 Uiso 1 1 calc R A 1
C80 C 0.0393(12) 0.3194(19) 0.175(2) 0.33(3) Uiso 0.8 1 d PD A 1
H80A H 0.0415 0.3496 0.2098 0.496 Uiso 1 1 calc R A 1
H80B H 0.0201 0.3365 0.1413 0.496 Uiso 1 1 calc R A 1
H80C H 0.0607 0.3214 0.165 0.496 Uiso 1 1 calc R A 1
C81 C 0.1436(2) -0.1770(5) 0.3647(4) 0.0473(19) Uani 1 1 d . A 1
C82 C 0.1115(2) -0.1483(5) 0.3298(4) 0.051(2) Uani 1 1 d . A 1
H82 H 0.1089 -0.0987 0.3223 0.062 Uiso 1 1 calc R A 1
C83 C 0.0834(2) -0.1955(6) 0.3064(5) 0.067(3) Uani 1 1 d . A 1
H83 H 0.0616 -0.1773 0.2832 0.08 Uiso 1 1 calc R A 1
C84 C 0.0875(2) -0.2682(6) 0.3172(5) 0.062(2) Uani 1 1 d . A 1
C85 C 0.1186(2) -0.2950(5) 0.3519(4) 0.060(2) Uani 1 1 d . A 1
H85 H 0.121 -0.3443 0.3607 0.072 Uiso 1 1 calc R A 1
C86 C 0.1472(2) -0.2487(5) 0.3747(5) 0.059(2) Uani 1 1 d . A 1
H86 H 0.169 -0.2676 0.3972 0.071 Uiso 1 1 calc R A 1
C87 C 0.0575(3) -0.3176(8) 0.2907(6) 0.094(4) Uiso 1 1 d D A 1
H87A H 0.0362 -0.2886 0.2757 0.112 Uiso 1 1 calc R A 1
H87B H 0.0548 -0.3484 0.3228 0.112 Uiso 1 1 calc R A 1
C88 C 0.0602(5) -0.3651(12) 0.2401(9) 0.168(8) Uiso 1 1 d D A 1
H88A H 0.0818 -0.3931 0.2547 0.202 Uiso 1 1 calc R A 1
H88B H 0.0621 -0.3343 0.2075 0.202 Uiso 1 1 calc R A 1
C89 C 0.0297(7) -0.4174(15) 0.2142(14) 0.216(11) Uiso 1 1 d D A 1
H89A H 0.0243 -0.4412 0.2475 0.259 Uiso 1 1 calc R A 1
H89B H 0.009 -0.3901 0.1912 0.259 Uiso 1 1 calc R A 1
C90 C 0.0376(11) -0.475(2) 0.1735(18) 0.32(2) Uiso 1 1 d D A 1
H90A H 0.0176 -0.5061 0.1583 0.487 Uiso 1 1 calc R A 1
H90B H 0.0577 -0.5025 0.1963 0.487 Uiso 1 1 calc R A 1
H90C H 0.0425 -0.4514 0.1401 0.487 Uiso 1 1 calc R A 1
C91 C 0.18644(19) -0.1380(4) 0.5588(4) 0.0431(18) Uani 1 1 d . A 1
C92 C 0.1632(2) -0.1918(5) 0.5343(4) 0.0468(19) Uani 1 1 d . A 1
H92 H 0.1603 -0.207 0.4948 0.056 Uiso 1 1 calc R A 1
C93 C 0.1443(2) -0.2234(4) 0.5648(4) 0.0469(19) Uani 1 1 d . A 1
H93 H 0.128 -0.2586 0.5452 0.056 Uiso 1 1 calc R A 1
C94 C 0.1478(2) -0.2070(6) 0.6225(4) 0.062(3) Uani 1 1 d D A 1
C95 C 0.1726(3) -0.1533(6) 0.6498(5) 0.081(4) Uani 1 1 d . A 1
H95 H 0.1766 -0.1403 0.6901 0.097 Uiso 1 1 calc R A 1
C96 C 0.1903(3) -0.1210(5) 0.6171(4) 0.061(2) Uani 1 1 d . A 1
H96 H 0.2063 -0.0846 0.6356 0.073 Uiso 1 1 calc R A 1
C97 C 0.1258(3) -0.2409(7) 0.6566(5) 0.082(3) Uiso 1 1 d D A 1
H97A H 0.1163 -0.2028 0.6756 0.098 Uiso 1 1 calc R A 1
H97B H 0.1062 -0.2659 0.628 0.098 Uiso 1 1 calc R A 1
C98 C 0.1450(4) -0.2917(9) 0.7028(7) 0.127(5) Uiso 1 1 d D A 1
H98A H 0.153 -0.3272 0.6794 0.152 Uiso 1 1 calc R A 1
H98B H 0.1658 -0.2642 0.7245 0.152 Uiso 1 1 calc R A 1
C99 C 0.1395(5) -0.3349(14) 0.7497(10) 0.205(10) Uiso 1 1 d D A 1
H99A H 0.1289 -0.3816 0.7351 0.246 Uiso 1 1 calc R A 1
H99B H 0.1259 -0.31 0.7714 0.246 Uiso 1 1 calc R A 1
C100 C 0.1799(5) -0.3413(13) 0.7883(9) 0.171(8) Uiso 1 1 d D A 1
H10A H 0.1826 -0.3732 0.8221 0.256 Uiso 1 1 calc R A 1
H10B H 0.1889 -0.2942 0.8029 0.256 Uiso 1 1 calc R A 1
H10C H 0.1928 -0.3604 0.7632 0.256 Uiso 1 1 calc R A 1
C101 C 0.1939(2) 0.0909(5) 0.5892(4) 0.047(2) Uani 1 1 d . A 1
C102 C 0.1646(2) 0.0577(5) 0.5962(4) 0.056(2) Uani 1 1 d . A 1
H102 H 0.1568 0.0142 0.5761 0.067 Uiso 1 1 calc R A 1
C103 C 0.1474(2) 0.0865(5) 0.6310(4) 0.057(2) Uani 1 1 d . A 1
H103 H 0.1272 0.0636 0.6336 0.068 Uiso 1 1 calc R A 1
C104 C 0.1585(2) 0.1490(5) 0.6632(4) 0.052(2) Uani 1 1 d . A 1
C105 C 0.1883(2) 0.1793(5) 0.6597(4) 0.055(2) Uani 1 1 d . A 1
H105 H 0.1971 0.2206 0.6826 0.066 Uiso 1 1 calc R A 1
C106 C 0.2059(2) 0.1508(5) 0.6232(4) 0.050(2) Uani 1 1 d . A 1
H106 H 0.2265 0.173 0.6218 0.06 Uiso 1 1 calc R A 1
C107 C 0.1378(2) 0.1826(6) 0.6975(5) 0.066(3) Uiso 1 1 d . A 1
H10D H 0.1524 0.2169 0.7264 0.079 Uiso 1 1 calc R A 1
H10E H 0.1302 0.1455 0.7202 0.079 Uiso 1 1 calc R A 1
C108 C 0.1052(4) 0.2223(10) 0.6553(8) 0.125(5) Uiso 1 1 d . A 1
H10F H 0.0927 0.1909 0.6219 0.15 Uiso 1 1 calc R A 1
H10G H 0.0893 0.2348 0.6777 0.15 Uiso 1 1 calc R A 1
C109 C 0.1167(5) 0.2894(12) 0.6314(9) 0.151(7) Uiso 1 1 d . A 1
H10H H 0.1316 0.275 0.6078 0.181 Uiso 1 1 calc R A 1
H10I H 0.1312 0.3171 0.6658 0.181 Uiso 1 1 calc R A 1
C110 C 0.0881(5) 0.3401(13) 0.5921(10) 0.164(8) Uiso 1 1 d . A 1
H11A H 0.0989 0.3824 0.5816 0.246 Uiso 1 1 calc R A 1
H11B H 0.0727 0.3545 0.6143 0.246 Uiso 1 1 calc R A 1
H11C H 0.0748 0.3152 0.5557 0.246 Uiso 1 1 calc R A 1
C111 C 0.07151(19) 0.0359(5) 0.4773(4) 0.0449(19) Uani 1 1 d . A 1
C112 C 0.07209(19) -0.0353(5) 0.4785(4) 0.0459(19) Uani 1 1 d . A 1
C113 C 0.0160(2) -0.0001(4) 0.4981(4) 0.0471(19) Uani 1 1 d . . 1
C114 C 0.1844(3) 0.6219(7) 0.2825(6) 0.084(3) Uiso 1 1 d . B 1
C115 C -0.0211(6) 0.3347(17) 0.4914(13) 0.246(13) Uiso 1 1 d G C 1
H115 H -0.0021 0.3221 0.4787 0.295 Uiso 1 1 calc R C 1
C116 C -0.0395(8) 0.3967(17) 0.4706(14) 2.0(4) Uiso 1 1 d G C 1
H116 H -0.033 0.4265 0.4436 2.4 Uiso 1 1 calc R C 1
C117 C -0.0672(7) 0.4150(13) 0.4893(13) 0.33(2) Uiso 1 1 d G C 1
H117 H -0.0798 0.4574 0.475 0.395 Uiso 1 1 calc R C 1
C118 C -0.0766(4) 0.3714(13) 0.5288(9) 0.169(8) Uiso 1 1 d G C 1
H118 H -0.0956 0.3839 0.5416 0.202 Uiso 1 1 calc R C 1
C119 C -0.0582(7) 0.3094(13) 0.5497(11) 0.288(17) Uiso 1 1 d G C 1
H119 H -0.0646 0.2795 0.5767 0.345 Uiso 1 1 calc R C 1
C120 C -0.0304(6) 0.2910(13) 0.5310(13) 0.47(4) Uiso 1 1 d G C 1
H120 H -0.0179 0.2486 0.5452 0.566 Uiso 1 1 calc R C 1
C77B C 0.0221(6) 0.0456(14) 0.1556(12) 0.013(5) Uiso 0.2 1 d PD D 2
C78B C -0.0060(16) -0.0042(16) 0.163(5) 0.16(4) Uiso 0.2 1 d PD D 2
C79B C 0.0107(6) -0.0758(15) 0.1614(13) 0.021(6) Uiso 0.2 1 d PD D 2
C80B C 0.0450(4) -0.1002(11) 0.1613(9) 0.000(4) Uiso 0.2 1 d PD D 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 0 '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'
Co Co 0.3494 0.9721 '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
C5 Co1 C4 39.8(3) .
C5 Co1 C3 67.3(3) .
C4 Co1 C3 40.4(3) .
C5 Co1 C1 40.4(3) .
C4 Co1 C1 67.2(3) .
C3 Co1 C1 66.9(3) .
C5 Co1 C2 67.1(3) .
C4 Co1 C2 67.3(3) .
C3 Co1 C2 39.9(3) .
C1 Co1 C2 39.4(3) .
C5 Co1 S2 135.0(2) .
C4 Co1 S2 103.2(2) .
C3 Co1 S2 101.8(2) .
C1 Co1 S2 168.5(2) .
C2 Co1 S2 132.1(2) .
C5 Co1 S1 111.3(2) .
C4 Co1 S1 148.0(2) .
C3 Co1 S1 160.7(2) .
C1 Co1 S1 99.1(2) .
C2 Co1 S1 121.0(2) .
S2 Co1 S1 92.32(9) .
C111 S1 Co1 103.2(3) .
C112 S2 Co1 102.7(3) .
C111 S3 C113 94.2(4) .
C113 S4 C112 93.7(4) .
C2 C1 C5 107.4(7) .
C2 C1 C9 124.5(7) .
C5 C1 C9 125.4(8) .
C2 C1 Co1 70.8(5) .
C5 C1 Co1 67.7(5) .
C9 C1 Co1 141.4(6) .
C1 C2 C3 107.7(8) .
C1 C2 C12 123.3(8) .
C3 C2 C12 125.4(7) .
C1 C2 Co1 69.8(5) .
C3 C2 Co1 68.8(4) .
C12 C2 Co1 143.6(6) .
C4 C3 C2 108.0(7) .
C4 C3 C15 123.8(7) .
C2 C3 C15 123.6(7) .
C4 C3 Co1 69.3(4) .
C2 C3 Co1 71.3(4) .
C15 C3 Co1 144.3(6) .
C5 C4 C3 107.6(7) .
C5 C4 C18 124.8(7) .
C3 C4 C18 124.7(7) .
C5 C4 Co1 69.2(4) .
C3 C4 Co1 70.3(4) .
C18 C4 Co1 141.1(5) .
C4 C5 C1 109.2(7) .
C4 C5 C6 123.8(7) .
C1 C5 C6 123.1(8) .
C4 C5 Co1 71.0(4) .
C1 C5 Co1 71.9(5) .
C6 C5 Co1 141.3(5) .
C101 C6 C5 116.9(6) .
C101 C6 C20 115.1(7) .
C5 C6 C20 105.9(7) .
C101 C6 C7 112.2(7) .
C5 C6 C7 105.4(6) .
C20 C6 C7 99.5(6) .
C8 C7 C22 120.2(7) .
C8 C7 C6 124.5(7) .
C22 C7 C6 110.3(7) .
C7 C8 C25 118.5(7) .
C7 C8 C9 124.7(7) .
C25 C8 C9 109.8(7) .
C1 C9 C61 114.1(6) .
C1 C9 C8 105.4(7) .
C61 C9 C8 116.1(7) .
C1 C9 C10 104.6(7) .
C61 C9 C10 114.3(7) .
C8 C9 C10 100.8(6) .
C11 C10 C26 120.5(8) .
C11 C10 C9 124.3(8) .
C26 C10 C9 108.4(7) .
C10 C11 C29 119.7(8) .
C10 C11 C12 124.7(8) .
C29 C11 C12 110.3(8) .
C2 C12 C11 107.1(7) .
C2 C12 C71 119.0(7) .
C11 C12 C71 110.6(7) .
C2 C12 C13 105.9(7) .
C11 C12 C13 100.0(6) .
C71 C12 C13 112.4(7) .
C14 C13 C30 121.1(8) .
C14 C13 C12 123.6(7) .
C30 C13 C12 108.2(7) .
C13 C14 C33 120.1(7) .
C13 C14 C15 126.8(7) .
C33 C14 C15 107.0(7) .
C3 C15 C81 117.7(7) .
C3 C15 C16 105.6(7) .
C81 C15 C16 114.2(7) .
C3 C15 C14 104.9(7) .
C81 C15 C14 111.1(7) .
C16 C15 C14 101.7(6) .
C17 C16 C34 121.5(7) .
C17 C16 C15 124.4(7) .
C34 C16 C15 107.3(7) .
C16 C17 C37 119.0(7) .
C16 C17 C18 126.6(7) .
C37 C17 C18 109.5(7) .
C91 C18 C4 115.8(6) .
C91 C18 C17 116.3(7) .
C4 C18 C17 103.6(6) .
C91 C18 C19 114.8(7) .
C4 C18 C19 104.7(6) .
C17 C18 C19 99.6(6) .
C20 C19 C38 119.1(7) .
C20 C19 C18 125.0(7) .
C38 C19 C18 110.1(7) .
C19 C20 C21 120.2(7) .
C19 C20 C6 124.1(7) .
C21 C20 C6 109.4(7) .
C40 C21 C20 119.7(8) .
C40 C21 C22 120.1(7) .
C20 C21 C22 108.9(7) .
C23 C22 C7 120.2(8) .
C23 C22 C21 121.2(7) .
C7 C22 C21 108.5(7) .
C24 C23 C22 120.3(7) .
C24 C23 C42 109.3(7) .
C22 C23 C42 117.9(8) .
C23 C24 C25 118.8(7) .
C23 C24 C44 108.6(7) .
C25 C24 C44 119.1(8) .
C24 C25 C8 121.8(8) .
C24 C25 C26 119.3(7) .
C8 C25 C26 108.5(7) .
C27 C26 C10 121.0(9) .
C27 C26 C25 119.9(8) .
C10 C26 C25 109.2(7) .
C26 C27 C45 120.8(9) .
C26 C27 C28 118.6(8) .
C45 C27 C28 108.6(8) .
C29 C28 C47 120.2(8) .
C29 C28 C27 118.9(7) .
C47 C28 C27 107.7(8) .
C28 C29 C30 119.4(8) .
C28 C29 C11 121.2(8) .
C30 C29 C11 108.9(8) .
C31 C30 C29 121.2(8) .
C31 C30 C13 118.7(8) .
C29 C30 C13 109.6(8) .
C30 C31 C32 121.0(7) .
C30 C31 C48 118.8(8) .
C32 C31 C48 109.5(8) .
C31 C32 C33 119.3(7) .
C31 C32 C50 108.6(7) .
C33 C32 C50 117.7(8) .
C34 C33 C32 121.4(8) .
C34 C33 C14 110.0(7) .
C32 C33 C14 119.5(8) .
C33 C34 C35 119.7(7) .
C33 C34 C16 110.4(7) .
C35 C34 C16 120.2(8) .
C34 C35 C51 120.8(8) .
C34 C35 C36 117.8(7) .
C51 C35 C36 108.3(7) .
C37 C36 C53 119.8(8) .
C37 C36 C35 120.9(8) .
C53 C36 C35 107.7(8) .
C36 C37 C38 120.8(8) .
C36 C37 C17 120.5(8) .
C38 C37 C17 107.5(7) .
C39 C38 C19 121.2(8) .
C39 C38 C37 119.7(7) .
C19 C38 C37 109.4(7) .
C38 C39 C40 119.4(7) .
C38 C39 C54 118.6(8) .
C40 C39 C54 109.4(7) .
C21 C40 C39 120.2(7) .
C21 C40 C41 118.6(8) .
C39 C40 C41 109.5(7) .
C42 C41 C40 121.2(7) .
C42 C41 C55 118.4(8) .
C40 C41 C55 106.9(7) .
C41 C42 C23 120.9(7) .
C41 C42 C43 122.4(8) .
C23 C42 C43 106.6(8) .
C57 C43 C44 120.5(9) .
C57 C43 C42 118.9(8) .
C44 C43 C42 107.6(7) .
C45 C44 C43 118.8(8) .
C45 C44 C24 122.7(8) .
C43 C44 C24 107.9(8) .
C44 C45 C27 118.3(8) .
C44 C45 C46 121.8(8) .
C27 C45 C46 106.9(9) .
C47 C46 C58 119.4(8) .
C47 C46 C45 108.6(8) .
C58 C46 C45 119.0(9) .
C48 C47 C46 120.1(8) .
C48 C47 C28 120.1(8) .
C46 C47 C28 108.2(8) .
C47 C48 C49 120.5(9) .
C47 C48 C31 120.3(8) .
C49 C48 C31 107.2(8) .
C59 C49 C48 119.7(8) .
C59 C49 C50 120.3(9) .
C48 C49 C50 107.0(8) .
C51 C50 C32 122.1(7) .
C51 C50 C49 119.7(8) .
C32 C50 C49 107.6(8) .
C50 C51 C52 119.7(8) .
C50 C51 C35 118.2(7) .
C52 C51 C35 109.0(8) .
C60 C52 C51 121.9(9) .
C60 C52 C53 118.2(8) .
C51 C52 C53 108.7(7) .
C54 C53 C36 120.0(8) .
C54 C53 C52 120.8(8) .
C36 C53 C52 106.3(8) .
C53 C54 C55 121.0(8) .
C53 C54 C39 121.1(8) .
C55 C54 C39 106.3(7) .
C56 C55 C54 119.8(8) .
C56 C55 C41 120.3(8) .
C54 C55 C41 108.0(7) .
C55 C56 C60 119.4(8) .
C55 C56 C57 120.8(8) .
C60 C56 C57 105.8(8) .
C43 C57 C58 120.8(8) .
C43 C57 C56 119.0(8) .
C58 C57 C56 109.4(8) .
C57 C58 C46 119.0(8) .
C57 C58 C59 109.0(8) .
C46 C58 C59 118.8(8) .
C49 C59 C58 121.4(9) .
C49 C59 C60 120.3(8) .
C58 C59 C60 107.0(8) .
C52 C60 C56 120.7(8) .
C52 C60 C59 118.1(8) .
C56 C60 C59 108.7(8) .
C66 C61 C62 118.3(8) .
C66 C61 C9 121.4(9) .
C62 C61 C9 120.2(8) .
C63 C62 C61 121.6(9) .
C63 C62 H62 119.2 .
C61 C62 H62 119.2 .
C62 C63 C64 120.6(9) .
C62 C63 H63 119.7 .
C64 C63 H63 119.7 .
C65 C64 C63 118.6(9) .
C65 C64 C67 120.5(11) .
C63 C64 C67 121.0(10) .
C64 C65 C66 120.3(10) .
C64 C65 H65 119.8 .
C66 C65 H65 119.8 .
C61 C66 C65 120.5(10) .
C61 C66 H66 119.8 .
C65 C66 H66 119.8 .
C64 C67 C68 110.8(12) .
C64 C67 H67A 109.5 .
C68 C67 H67A 109.4 .
C64 C67 H67B 109.5 .
C68 C67 H67B 109.6 .
H67A C67 H67B 108 .
C69 C68 C67 118(3) .
C69 C68 H68A 107.7 .
C67 C68 H68A 107.7 .
C69 C68 H68B 107.8 .
C67 C68 H68B 107.8 .
H68A C68 H68B 107.1 .
C68 C69 C70 111(3) .
C68 C69 H69A 109.5 .
C70 C69 H69A 109.2 .
C68 C69 H69B 109.4 .
C70 C69 H69B 109.8 .
H69A C69 H69B 108 .
C69 C70 H70A 109.4 .
C69 C70 H70B 109.2 .
H70A C70 H70B 109.5 .
C69 C70 H70C 109.8 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C72 C71 C76 120.0(9) .
C72 C71 C12 119.1(8) .
C76 C71 C12 120.9(8) .
C71 C72 C73 120.2(10) .
C71 C72 H72 119.8 .
C73 C72 H72 119.9 .
C74 C73 C72 118.9(12) .
C74 C73 H73 120.6 .
C72 C73 H73 120.5 .
C73 C74 C75 122.6(14) .
C73 C74 C77 119.8(16) .
C75 C74 C77 112.5(14) .
C74 C75 C76 118.1(11) .
C74 C75 H75 121 .
C76 C75 H75 120.9 .
C71 C76 C75 120.1(9) .
C71 C76 H76 119.9 .
C75 C76 H76 120 .
C78 C77 C74 121(2) .
C78 C77 H77A 107.1 .
C74 C77 H77A 107.2 .
C78 C77 H77B 107.1 .
C74 C77 H77B 107 .
H77A C77 H77B 106.8 .
C79 C78 C77 111(2) .
C79 C78 H78A 109.4 .
C77 C78 H78A 109.4 .
C79 C78 H78B 109.5 .
C77 C78 H78B 109.4 .
H78A C78 H78B 108 .
C80 C79 C78 113(3) .
C80 C79 H79A 109 .
C78 C79 H79A 108.9 .
C80 C79 H79B 108.9 .
C78 C79 H79B 109 .
H79A C79 H79B 107.8 .
C79 C80 H80A 109.5 .
C79 C80 H80B 109.4 .
H80A C80 H80B 109.5 .
C79 C80 H80C 109.5 .
H80A C80 H80C 109.5 .
H80B C80 H80C 109.5 .
C86 C81 C82 120.2(8) .
C86 C81 C15 121.7(8) .
C82 C81 C15 117.8(8) .
C83 C82 C81 118.4(9) .
C83 C82 H82 120.8 .
C81 C82 H82 120.8 .
C84 C83 C82 120.5(9) .
C84 C83 H83 119.7 .
C82 C83 H83 119.7 .
C85 C84 C83 120.4(9) .
C85 C84 C87 120.0(10) .
C83 C84 C87 119.6(10) .
C84 C85 C86 119.8(9) .
C84 C85 H85 120.1 .
C86 C85 H85 120.1 .
C81 C86 C85 120.6(9) .
C81 C86 H86 119.7 .
C85 C86 H86 119.7 .
C84 C87 C88 115.6(12) .
C84 C87 H87A 108.4 .
C88 C87 H87A 108.4 .
C84 C87 H87B 108.4 .
C88 C87 H87B 108.4 .
H87A C87 H87B 107.5 .
C87 C88 C89 115.3(18) .
C87 C88 H88A 108.5 .
C89 C88 H88A 108.5 .
C87 C88 H88B 108.5 .
C89 C88 H88B 108.3 .
H88A C88 H88B 107.5 .
C90 C89 C88 113(3) .
C90 C89 H89A 108.9 .
C88 C89 H89A 108.9 .
C90 C89 H89B 109.5 .
C88 C89 H89B 109.1 .
H89A C89 H89B 107.8 .
C89 C90 H90A 109.2 .
C89 C90 H90B 109.9 .
H90A C90 H90B 109.5 .
C89 C90 H90C 109.3 .
H90A C90 H90C 109.5 .
H90B C90 H90C 109.5 .
C96 C91 C92 115.7(8) .
C96 C91 C18 123.1(8) .
C92 C91 C18 121.2(8) .
C93 C92 C91 122.1(8) .
C93 C92 H92 119 .
C91 C92 H92 119 .
C92 C93 C94 122.8(8) .
C92 C93 H93 118.6 .
C94 C93 H93 118.6 .
C93 C94 C95 116.4(8) .
C93 C94 C97 123.1(9) .
C95 C94 C97 120.4(9) .
C96 C95 C94 119.1(9) .
C96 C95 H95 120.5 .
C94 C95 H95 120.4 .
C95 C96 C91 123.8(9) .
C95 C96 H96 118.1 .
C91 C96 H96 118.1 .
C98 C97 C94 113.6(10) .
C98 C97 H97A 108.9 .
C94 C97 H97A 108.8 .
C98 C97 H97B 108.8 .
C94 C97 H97B 108.8 .
H97A C97 H97B 107.7 .
C99 C98 C97 139.1(15) .
C99 C98 H98A 102.3 .
C97 C98 H98A 102.3 .
C99 C98 H98B 102.2 .
C97 C98 H98B 102.3 .
H98A C98 H98B 104.9 .
C98 C99 C100 95.4(14) .
C98 C99 H99A 112.6 .
C100 C99 H99A 112.7 .
C98 C99 H99B 112.7 .
C100 C99 H99B 112.7 .
H99A C99 H99B 110.2 .
C99 C100 H10A 109.5 .
C99 C100 H10B 109.5 .
H10A C100 H10B 109.5 .
C99 C100 H10C 109.4 .
H10A C100 H10C 109.5 .
H10B C100 H10C 109.5 .
C106 C101 C102 116.6(8) .
C106 C101 C6 122.2(7) .
C102 C101 C6 121.2(8) .
C103 C102 C101 121.5(9) .
C103 C102 H102 119.2 .
C101 C102 H102 119.3 .
C102 C103 C104 121.6(8) .
C102 C103 H103 119.2 .
C104 C103 H103 119.2 .
C105 C104 C103 117.4(8) .
C105 C104 C107 121.8(9) .
C103 C104 C107 120.7(8) .
C104 C105 C106 121.4(9) .
C104 C105 H105 119.3 .
C106 C105 H105 119.3 .
C101 C106 C105 121.2(8) .
C101 C106 H106 119.4 .
C105 C106 H106 119.4 .
C104 C107 C108 111.6(10) .
C104 C107 H10D 109.3 .
C108 C107 H10D 109.3 .
C104 C107 H10E 109.3 .
C108 C107 H10E 109.3 .
H10D C107 H10E 108 .
C109 C108 C107 109.3(13) .
C109 C108 H10F 109.8 .
C107 C108 H10F 109.8 .
C109 C108 H10G 109.8 .
C107 C108 H10G 109.8 .
H10F C108 H10G 108.3 .
C108 C109 C110 117.8(16) .
C108 C109 H10H 107.9 .
C110 C109 H10H 108 .
C108 C109 H10I 107.8 .
C110 C109 H10I 107.7 .
H10H C109 H10I 107.2 .
C109 C110 H11A 109.6 .
C109 C110 H11B 109.6 .
H11A C110 H11B 109.5 .
C109 C110 H11C 109.3 .
H11A C110 H11C 109.5 .
H11B C110 H11C 109.5 .
C112 C111 S1 120.0(6) .
C112 C111 S3 117.9(6) .
S1 C111 S3 122.1(5) .
C111 C112 S2 121.4(6) .
C111 C112 S4 117.5(6) .
S2 C112 S4 121.1(5) .
C113 C113 S3 122.3(9) 5_556
C113 C113 S4 122.8(9) 5_556
S3 C113 S4 114.9(5) .
S6 C114 S5 173.8(10) .
C116 C115 C120 120 .
C116 C115 H115 120 .
C120 C115 H115 120 .
C115 C116 C117 120 .
C115 C116 H116 120 .
C117 C116 H116 120 .
C116 C117 C118 120 .
C116 C117 H117 120 .
C118 C117 H117 120 .
C119 C118 C117 120 .
C119 C118 H118 120 .
C117 C118 H118 120 .
C118 C119 C120 120 .
C118 C119 H119 120 .
C120 C119 H119 120 .
C119 C120 C115 120 .
C119 C120 H120 120 .
C115 C120 H120 120 .
C79B C78B C77B 100(3) .
C80B C79B C78B 136(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C5 2.053(8) .
Co1 C4 2.075(7) .
Co1 C3 2.088(7) .
Co1 C1 2.109(8) .
Co1 C2 2.122(9) .
Co1 S2 2.132(2) .
Co1 S1 2.136(2) .
S1 C111 1.700(8) .
S2 C112 1.702(8) .
S3 C111 1.740(8) .
S3 C113 1.760(9) .
S4 C113 1.759(8) .
S4 C112 1.762(8) .
S5 C114 1.579(13) .
S6 C114 1.487(13) .
C1 C2 1.426(12) .
C1 C5 1.437(11) .
C1 C9 1.511(11) .
C2 C3 1.437(12) .
C2 C12 1.465(12) .
C3 C4 1.437(11) .
C3 C15 1.524(11) .
C4 C5 1.405(12) .
C4 C18 1.519(11) .
C5 C6 1.527(12) .
C6 C101 1.524(11) .
C6 C20 1.546(11) .
C6 C7 1.554(11) .
C7 C8 1.387(12) .
C7 C22 1.425(11) .
C8 C25 1.424(11) .
C8 C9 1.540(12) .
C9 C61 1.515(11) .
C9 C10 1.550(11) .
C10 C11 1.349(12) .
C10 C26 1.439(12) .
C11 C29 1.460(12) .
C11 C12 1.522(12) .
C12 C71 1.563(12) .
C12 C13 1.584(12) .
C13 C14 1.328(12) .
C13 C30 1.462(11) .
C14 C33 1.460(11) .
C14 C15 1.545(12) .
C15 C81 1.530(11) .
C15 C16 1.541(11) .
C16 C17 1.358(11) .
C16 C34 1.449(11) .
C17 C37 1.477(11) .
C17 C18 1.542(11) .
C18 C91 1.492(10) .
C18 C19 1.556(11) .
C19 C20 1.362(11) .
C19 C38 1.432(11) .
C20 C21 1.443(11) .
C21 C40 1.393(11) .
C21 C22 1.446(12) .
C22 C23 1.403(11) .
C23 C24 1.402(12) .
C23 C42 1.456(11) .
C24 C25 1.403(12) .
C24 C44 1.451(12) .
C25 C26 1.455(13) .
C26 C27 1.421(12) .
C27 C45 1.436(13) .
C27 C28 1.445(13) .
C28 C29 1.402(12) .
C28 C47 1.426(12) .
C29 C30 1.417(12) .
C30 C31 1.394(12) .
C31 C32 1.406(12) .
C31 C48 1.448(12) .
C32 C33 1.410(11) .
C32 C50 1.440(12) .
C33 C34 1.388(12) .
C34 C35 1.420(11) .
C35 C51 1.422(11) .
C35 C36 1.464(12) .
C36 C37 1.375(12) .
C36 C53 1.455(11) .
C37 C38 1.446(12) .
C38 C39 1.387(11) .
C39 C40 1.404(11) .
C39 C54 1.481(11) .
C40 C41 1.456(11) .
C41 C42 1.367(12) .
C41 C55 1.481(12) .
C42 C43 1.465(13) .
C43 C57 1.406(13) .
C43 C44 1.443(12) .
C44 C45 1.386(13) .
C45 C46 1.442(13) .
C46 C47 1.434(13) .
C46 C58 1.434(13) .
C47 C48 1.384(12) .
C48 C49 1.453(13) .
C49 C59 1.361(13) .
C49 C50 1.470(12) .
C50 C51 1.388(13) .
C51 C52 1.419(12) .
C52 C60 1.397(12) .
C52 C53 1.477(13) .
C53 C54 1.344(13) .
C54 C55 1.463(12) .
C55 C56 1.381(13) .
C56 C60 1.463(13) .
C56 C57 1.467(12) .
C57 C58 1.428(14) .
C58 C59 1.440(13) .
C59 C60 1.474(13) .
C61 C66 1.360(13) .
C61 C62 1.419(13) .
C62 C63 1.376(11) .
C62 H62 0.95 .
C63 C64 1.403(14) .
C63 H63 0.95 .
C64 C65 1.387(16) .
C64 C67 1.478(15) .
C65 C66 1.443(13) .
C65 H65 0.95 .
C66 H66 0.95 .
C67 C68 1.517(16) .
C67 H67A 0.99 .
C67 H67B 0.99 .
C68 C69 1.50(2) .
C68 H68A 0.99 .
C68 H68B 0.99 .
C69 C70 1.57(2) .
C69 H69A 0.99 .
C69 H69B 0.99 .
C70 H70A 0.98 .
C70 H70B 0.98 .
C70 H70C 0.98 .
C71 C72 1.365(14) .
C71 C76 1.366(12) .
C72 C73 1.401(16) .
C72 H72 0.95 .
C73 C74 1.330(18) .
C73 H73 0.95 .
C74 C75 1.375(18) .
C74 C77 1.76(3) .
C75 C76 1.398(13) .
C75 H75 0.95 .
C76 H76 0.95 .
C77 C78 1.588(18) .
C77 H77A 0.99 .
C77 H77B 0.99 .
C78 C79 1.557(18) .
C78 H78A 0.99 .
C78 H78B 0.99 .
C79 C80 1.545(19) .
C79 H79A 0.99 .
C79 H79B 0.99 .
C80 H80A 0.98 .
C80 H80B 0.98 .
C80 H80C 0.98 .
C81 C86 1.369(12) .
C81 C82 1.416(12) .
C82 C83 1.416(13) .
C82 H82 0.95 .
C83 C84 1.392(14) .
C83 H83 0.95 .
C84 C85 1.370(13) .
C84 C87 1.509(15) .
C85 C86 1.419(13) .
C85 H85 0.95 .
C86 H86 0.95 .
C87 C88 1.530(16) .
C87 H87A 0.99 .
C87 H87B 0.99 .
C88 C89 1.553(17) .
C88 H88A 0.99 .
C88 H88B 0.99 .
C89 C90 1.548(19) .
C89 H89A 0.99 .
C89 H89B 0.99 .
C90 H90A 0.98 .
C90 H90B 0.98 .
C90 H90C 0.98 .
C91 C96 1.379(12) .
C91 C92 1.384(11) .
C92 C93 1.351(11) .
C92 H92 0.95 .
C93 C94 1.366(13) .
C93 H93 0.95 .
C94 C95 1.431(13) .
C94 C97 1.528(13) .
C95 C96 1.362(13) .
C95 H95 0.95 .
C96 H96 0.95 .
C97 C98 1.476(13) .
C97 H97A 0.99 .
C97 H97B 0.99 .
C98 C99 1.452(16) .
C98 H98A 0.99 .
C98 H98B 0.99 .
C99 C100 1.620(16) .
C99 H99A 0.99 .
C99 H99B 0.99 .
C100 H10A 0.98 .
C100 H10B 0.98 .
C100 H10C 0.98 .
C101 C106 1.380(12) .
C101 C102 1.408(12) .
C102 C103 1.362(12) .
C102 H102 0.95 .
C103 C104 1.394(13) .
C103 H103 0.95 .
C104 C105 1.370(12) .
C104 C107 1.493(12) .
C105 C106 1.400(12) .
C105 H105 0.95 .
C106 H106 0.95 .
C107 C108 1.577(18) .
C107 H10D 0.99 .
C107 H10E 0.99 .
C108 C109 1.52(2) .
C108 H10F 0.99 .
C108 H10G 0.99 .
C109 C110 1.57(3) .
C109 H10H 0.99 .
C109 H10I 0.99 .
C110 H11A 0.98 .
C110 H11B 0.98 .
C110 H11C 0.98 .
C111 C112 1.340(13) .
C113 C113 1.345(16) 5_556
C115 C116 1.39 .
C115 C120 1.39 .
C115 H115 0.95 .
C116 C117 1.39 .
C116 H116 0.95 .
C117 C118 1.39 .
C117 H117 0.95 .
C118 C119 1.39 .
C118 H118 0.95 .
C119 C120 1.39 .
C119 H119 0.95 .
C120 H120 0.95 .
C77B C78B 1.54(2) .
C78B C79B 1.52(2) .
C79B C80B 1.476(18) .
