#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:47:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179394 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329153.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_4329153
loop_
_publ_author_name
'Alexandre Gehin'
'Sylvie Ferlay'
'Jack M. Harrowfield'
'D. Fenske'
'Nathalie Kyritsakas'
'Mir Wais Hosseini'
_publ_section_title
;
 Giant Core-Shell Nanospherical Clusters Composed of 32 Co or 32 Ni Atoms
 Held by 6p-tert-Butylthiacalix[4]arene Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5481
_journal_page_last               5486
_journal_paper_doi               10.1021/ic300550v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
6(C40H44O4S4),Co32,6(CH3OH),16O,8(OH),3(C3H7NO),3(C2H6OS)
_chemical_formula_sum            'C261 H335 Co32 N3 O60 S27'
_chemical_formula_weight         7225.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.7390(7)
_cell_length_b                   26.8037(7)
_cell_length_c                   32.6310(9)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.51
_cell_volume                     21578.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            149389
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7396
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.867
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1833
_refine_ls_number_reflns         48887
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1897P)²+0.4490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2687
_refine_ls_wR_factor_ref         0.3016
_reflns_number_gt                27606
_reflns_number_total             48887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300550v_si_004.cif
_cod_data_source_block           e1794a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4329153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.33683(4) 0.60072(3) 0.42634(2) 0.0347(2) Uani 1 1 d . . .
Co2 Co 0.40497(4) 0.54132(3) 0.35252(2) 0.0361(2) Uani 1 1 d . . .
Co3 Co 0.39818(4) 0.67105(3) 0.48864(2) 0.0348(2) Uani 1 1 d . . .
Co4 Co 0.36149(4) 0.42520(3) 0.38637(2) 0.0345(2) Uani 1 1 d . . .
Co5 Co 0.44239(4) 0.34123(3) 0.41161(2) 0.0347(2) Uani 1 1 d . . .
Co6 Co 0.28983(4) 0.48684(3) 0.46244(2) 0.0361(2) Uani 1 1 d . . .
Co7 Co 0.46194(4) 0.30913(3) 0.51483(2) 0.0344(2) Uani 1 1 d . . .
Co8 Co 0.30872(4) 0.45572(3) 0.55387(3) 0.0393(2) Uani 1 1 d . . .
Co9 Co 0.52837(4) 0.55803(3) 0.34892(2) 0.0372(2) Uani 1 1 d . . .
Co10 Co 0.39999(4) 0.36203(3) 0.58087(3) 0.0366(2) Uani 1 1 d . . .
Co11 Co 0.57974(4) 0.36139(3) 0.40683(3) 0.0378(2) Uani 1 1 d . . .
Co12 Co 0.62290(4) 0.46281(3) 0.37754(3) 0.0386(2) Uani 1 1 d . . .
Co13 Co 0.52950(4) 0.39749(4) 0.57132(3) 0.0453(2) Uani 1 1 d . . .
Co14 Co 0.49103(4) 0.45262(4) 0.39152(3) 0.0441(2) Uani 1 1 d . . .
Co15 Co 0.37002(4) 0.55810(4) 0.52225(3) 0.0481(3) Uani 1 1 d . . .
Co16 Co 0.39095(4) 0.40836(4) 0.48688(3) 0.0449(2) Uani 1 1 d . . .
S1 S 0.19136(7) 0.47619(7) 0.45296(5) 0.0446(4) Uani 1 1 d . . .
C1 C 0.1940(3) 0.4342(3) 0.4107(2) 0.0448(16) Uani 1 1 d . . .
C2 C 0.2428(3) 0.4252(2) 0.39430(19) 0.0414(15) Uani 1 1 d . . .
O1 O 0.28952(17) 0.44675(16) 0.40853(12) 0.0368(10) Uani 1 1 d . . .
C3 C 0.2420(3) 0.3913(3) 0.3601(2) 0.0425(16) Uani 1 1 d . . .
C4 C 0.1938(3) 0.3683(3) 0.3462(2) 0.055(2) Uani 1 1 d . . .
H4 H 0.1941 0.3463 0.3234 0.066 Uiso 1 1 calc R . .
C5 C 0.1464(3) 0.3755(3) 0.3635(3) 0.063(2) Uani 1 1 d . A .
C6 C 0.1475(3) 0.4104(3) 0.3949(3) 0.060(2) Uani 1 1 d . . .
H6 H 0.1142 0.4185 0.4062 0.073 Uiso 1 1 calc R . .
C7 C 0.0942(4) 0.3498(4) 0.3486(3) 0.083(3) Uani 1 1 d D . .
C8 C 0.1024(7) 0.3153(8) 0.3095(6) 0.137(5) Uani 0.674(12) 1 d PD A 1
H8A H 0.0672 0.3020 0.2988 0.205 Uiso 0.674(12) 1 calc PR A 1
H8B H 0.1268 0.2877 0.3176 0.205 Uiso 0.674(12) 1 calc PR A 1
H8C H 0.1181 0.3352 0.2882 0.205 Uiso 0.674(12) 1 calc PR A 1
C9 C 0.0788(8) 0.3126(7) 0.3826(5) 0.137(5) Uani 0.674(12) 1 d PD A 1
H9A H 0.0654 0.3313 0.4056 0.205 Uiso 0.674(12) 1 calc PR A 1
H9B H 0.1108 0.2933 0.3923 0.205 Uiso 0.674(12) 1 calc PR A 1
H9C H 0.0504 0.2900 0.3712 0.205 Uiso 0.674(12) 1 calc PR A 1
C10 C 0.0500(7) 0.3870(6) 0.3365(7) 0.137(5) Uani 0.674(12) 1 d PD A 1
H10P H 0.0529 0.3973 0.3079 0.205 Uiso 0.674(12) 1 calc PR A 1
H10Q H 0.0539 0.4163 0.3545 0.205 Uiso 0.674(12) 1 calc PR A 1
H10R H 0.0145 0.3716 0.3392 0.205 Uiso 0.674(12) 1 calc PR A 1
C8A C 0.1021(14) 0.2928(7) 0.3578(13) 0.137(5) Uani 0.326(12) 1 d PD A 2
H8A1 H 0.0687 0.2790 0.3676 0.205 Uiso 0.326(12) 1 calc PR A 2
H8A2 H 0.1320 0.2882 0.3788 0.205 Uiso 0.326(12) 1 calc PR A 2
H8A3 H 0.1105 0.2755 0.3325 0.205 Uiso 0.326(12) 1 calc PR A 2
C9A C 0.0452(10) 0.3681(14) 0.3707(11) 0.137(5) Uani 0.326(12) 1 d PD A 2
H9A1 H 0.0162 0.3431 0.3679 0.205 Uiso 0.326(12) 1 calc PR A 2
H9A2 H 0.0321 0.3997 0.3584 0.205 Uiso 0.326(12) 1 calc PR A 2
H9A3 H 0.0560 0.3733 0.3999 0.205 Uiso 0.326(12) 1 calc PR A 2
C11A C 0.0854(15) 0.3587(15) 0.3017(6) 0.137(5) Uani 0.326(12) 1 d PD A 2
H11J H 0.0668 0.3906 0.2965 0.205 Uiso 0.326(12) 1 calc PR A 2
H11K H 0.0633 0.3316 0.2891 0.205 Uiso 0.326(12) 1 calc PR A 2
H11L H 0.1206 0.3594 0.2897 0.205 Uiso 0.326(12) 1 calc PR A 2
S2 S 0.30270(7) 0.37951(6) 0.33594(5) 0.0396(4) Uani 1 1 d . . .
C11 C 0.3028(3) 0.4270(2) 0.29807(18) 0.0418(16) Uani 1 1 d . . .
C12 C 0.3323(3) 0.4719(2) 0.30537(18) 0.0370(14) Uani 1 1 d . . .
O2 O 0.35940(18) 0.47930(16) 0.34243(12) 0.0379(10) Uani 1 1 d . . .
C13 C 0.3315(3) 0.5069(2) 0.2743(2) 0.0449(17) Uani 1 1 d . . .
C14 C 0.3019(4) 0.4980(3) 0.2372(2) 0.066(3) Uani 1 1 d . . .
H14 H 0.3025 0.5225 0.2162 0.079 Uiso 1 1 calc R . .
C15 C 0.2711(4) 0.4548(3) 0.2295(2) 0.069(3) Uani 1 1 d . . .
C16 C 0.2723(4) 0.4199(3) 0.2607(2) 0.057(2) Uani 1 1 d . . .
H16 H 0.2517 0.3902 0.2567 0.068 Uiso 1 1 calc R . .
C17 C 0.2327(6) 0.4481(4) 0.1900(3) 0.093(4) Uani 1 1 d . . .
C18 C 0.1876(7) 0.4862(9) 0.1905(5) 0.156(7) Uani 1 1 d . . .
H18A H 0.1978 0.5122 0.2106 0.234 Uiso 1 1 calc R . .
H18B H 0.1543 0.4697 0.1981 0.234 Uiso 1 1 calc R . .
H18C H 0.1813 0.5011 0.1632 0.234 Uiso 1 1 calc R . .
C19 C 0.2116(9) 0.3979(6) 0.1860(4) 0.156(7) Uani 1 1 d . . .
H19A H 0.1950 0.3930 0.1580 0.234 Uiso 1 1 calc R . .
H19B H 0.1842 0.3928 0.2058 0.234 Uiso 1 1 calc R . .
H19C H 0.2411 0.3739 0.1913 0.234 Uiso 1 1 calc R . .
C20 C 0.2597(7) 0.4626(7) 0.1555(3) 0.156(7) Uani 1 1 d . . .
H20A H 0.2932 0.4433 0.1545 0.233 Uiso 1 1 calc R . .
H20B H 0.2684 0.4982 0.1574 0.233 Uiso 1 1 calc R . .
H20C H 0.2362 0.4564 0.1305 0.233 Uiso 1 1 calc R . .
S3 S 0.37181(8) 0.56172(7) 0.28084(5) 0.0433(4) Uani 1 1 d . . .
C21 C 0.3245(3) 0.6080(2) 0.29549(19) 0.0418(16) Uani 1 1 d . . .
C22 C 0.3155(3) 0.6129(2) 0.33642(18) 0.0385(15) Uani 1 1 d . . .
O3 O 0.34162(19) 0.58546(16) 0.36568(12) 0.0375(10) Uani 1 1 d . . .
C23 C 0.2788(3) 0.6501(3) 0.34685(19) 0.0420(16) Uani 1 1 d . . .
C24 C 0.2535(3) 0.6809(3) 0.3168(2) 0.0508(18) Uani 1 1 d . . .
H24 H 0.2287 0.7055 0.3247 0.061 Uiso 1 1 calc R . .
C25 C 0.2636(3) 0.6764(3) 0.2750(2) 0.054(2) Uani 1 1 d . . .
C26 C 0.3000(3) 0.6395(3) 0.26511(19) 0.0459(18) Uani 1 1 d . . .
H26 H 0.3084 0.6355 0.2374 0.055 Uiso 1 1 calc R . .
C27 C 0.2376(4) 0.7128(3) 0.2439(2) 0.068(3) Uani 1 1 d D . .
C28 C 0.1756(4) 0.7041(5) 0.2408(4) 0.146(7) Uani 1 1 d D . .
H28A H 0.1622 0.7063 0.2683 0.219 Uiso 1 1 calc R . .
H28B H 0.1676 0.6710 0.2292 0.219 Uiso 1 1 calc R . .
H28C H 0.1578 0.7296 0.2230 0.219 Uiso 1 1 calc R . .
C29 C 0.2510(5) 0.7659(3) 0.2563(4) 0.126(5) Uani 1 1 d D . .
H29A H 0.2370 0.7729 0.2830 0.189 Uiso 1 1 calc R . .
H29B H 0.2344 0.7888 0.2356 0.189 Uiso 1 1 calc R . .
H29C H 0.2905 0.7704 0.2583 0.189 Uiso 1 1 calc R . .
C30 C 0.2574(6) 0.7050(5) 0.2004(3) 0.133(6) Uani 1 1 d D . .
H30A H 0.2466 0.7336 0.1830 0.199 Uiso 1 1 calc R . .
H30B H 0.2411 0.6745 0.1883 0.199 Uiso 1 1 calc R . .
H30C H 0.2969 0.7018 0.2023 0.199 Uiso 1 1 calc R . .
S4 S 0.26463(7) 0.65778(6) 0.39932(5) 0.0426(4) Uani 1 1 d . . .
C31 C 0.2110(3) 0.6147(3) 0.4059(2) 0.0481(18) Uani 1 1 d . . .
C32 C 0.2234(3) 0.5671(2) 0.42340(19) 0.0433(16) Uani 1 1 d . . .
O4 O 0.27434(17) 0.55293(16) 0.43334(13) 0.0371(10) Uani 1 1 d . . .
C33 C 0.1788(3) 0.5357(3) 0.4296(2) 0.0451(16) Uani 1 1 d . . .
C34 C 0.1261(3) 0.5508(3) 0.4192(3) 0.060(2) Uani 1 1 d . . .
H34 H 0.0970 0.5288 0.4239 0.072 Uiso 1 1 calc R . .
C35 C 0.1148(4) 0.5970(4) 0.4023(3) 0.078(3) Uani 1 1 d . . .
C36 C 0.1577(3) 0.6287(3) 0.3956(3) 0.064(2) Uani 1 1 d . . .
H36 H 0.1504 0.6606 0.3838 0.076 Uiso 1 1 calc R . .
C37 C 0.0554(4) 0.6159(4) 0.3945(4) 0.116(5) Uani 1 1 d D . .
C38 C 0.0502(5) 0.6414(9) 0.3539(4) 0.116(5) Uani 1 1 d D . .
H38A H 0.0516 0.6166 0.3319 0.174 Uiso 1 1 calc R . .
H38B H 0.0800 0.6653 0.3522 0.174 Uiso 1 1 calc R . .
H38C H 0.0155 0.6592 0.3507 0.174 Uiso 1 1 calc R . .
C39 C 0.0470(7) 0.6557(7) 0.4287(6) 0.116(5) Uani 1 1 d D . .
H39A H 0.0775 0.6791 0.4304 0.174 Uiso 1 1 calc R . .
H39B H 0.0451 0.6389 0.4552 0.174 Uiso 1 1 calc R . .
H39C H 0.0132 0.6739 0.4219 0.174 Uiso 1 1 calc R . .
C40 C 0.0150(5) 0.5731(6) 0.3996(7) 0.116(5) Uani 1 1 d D . .
H40A H 0.0246 0.5556 0.4254 0.174 Uiso 1 1 calc R . .
H40B H 0.0164 0.5497 0.3766 0.174 Uiso 1 1 calc R . .
H40C H -0.0217 0.5867 0.3999 0.174 Uiso 1 1 calc R . .
S5 S 0.43734(7) 0.22285(6) 0.53045(5) 0.0394(4) Uani 1 1 d . . .
C41 C 0.4104(3) 0.2094(2) 0.4789(2) 0.0409(15) Uani 1 1 d . . .
C42 C 0.4173(3) 0.2440(2) 0.44810(17) 0.0350(14) Uani 1 1 d . . .
O5 O 0.44410(18) 0.28713(15) 0.45509(12) 0.0346(10) Uani 1 1 d . . .
C43 C 0.3957(3) 0.2320(2) 0.40835(18) 0.0354(14) Uani 1 1 d . . .
C44 C 0.3664(3) 0.1875(3) 0.4012(2) 0.0462(17) Uani 1 1 d . . .
H44 H 0.3527 0.1796 0.3740 0.055 Uiso 1 1 calc R . .
C45 C 0.3570(3) 0.1548(3) 0.4326(2) 0.055(2) Uani 1 1 d . . .
C46 C 0.3807(3) 0.1663(2) 0.4721(2) 0.0453(16) Uani 1 1 d . . .
H46 H 0.3760 0.1441 0.4943 0.054 Uiso 1 1 calc R . .
C47 C 0.3238(5) 0.1073(3) 0.4241(3) 0.081(3) Uani 1 1 d . . .
C48 C 0.2684(6) 0.1210(5) 0.4075(7) 0.144(7) Uani 1 1 d . . .
H48A H 0.2558 0.0969 0.3863 0.217 Uiso 1 1 calc R . .
H48B H 0.2690 0.1545 0.3954 0.217 Uiso 1 1 calc R . .
H48C H 0.2439 0.1207 0.4297 0.217 Uiso 1 1 calc R . .
C49 C 0.3528(8) 0.0746(5) 0.3953(5) 0.144(7) Uani 1 1 d . . .
H49A H 0.3888 0.0662 0.4078 0.217 Uiso 1 1 calc R . .
H49B H 0.3564 0.0924 0.3694 0.217 Uiso 1 1 calc R . .
H49C H 0.3319 0.0439 0.3898 0.217 Uiso 1 1 calc R . .
C50 C 0.3204(7) 0.0744(4) 0.4603(4) 0.144(7) Uani 1 1 d . . .
H50A H 0.2963 0.0895 0.4793 0.217 Uiso 1 1 calc R . .
H50B H 0.3566 0.0702 0.4742 0.217 Uiso 1 1 calc R . .
H50C H 0.3061 0.0418 0.4513 0.217 Uiso 1 1 calc R . .
S6 S 0.40499(7) 0.27295(6) 0.36680(5) 0.0377(4) Uani 1 1 d . . .
C51 C 0.4696(3) 0.2548(2) 0.35060(19) 0.0396(15) Uani 1 1 d . . .
C52 C 0.5155(3) 0.2825(2) 0.36301(18) 0.0372(14) Uani 1 1 d . . .
O6 O 0.51295(17) 0.32075(16) 0.38902(13) 0.0368(10) Uani 1 1 d . . .
C53 C 0.5638(3) 0.2684(3) 0.34709(19) 0.0411(15) Uani 1 1 d . . .
C54 C 0.5672(3) 0.2279(3) 0.3222(2) 0.0548(19) Uani 1 1 d . . .
H54 H 0.6011 0.2197 0.3120 0.066 Uiso 1 1 calc R . .
C55 C 0.5213(4) 0.1976(3) 0.3111(2) 0.058(2) Uani 1 1 d . . .
C56 C 0.4731(3) 0.2132(3) 0.3246(2) 0.0497(18) Uani 1 1 d . . .
H56 H 0.4410 0.1954 0.3163 0.060 Uiso 1 1 calc R . .
C57 C 0.5269(4) 0.1527(4) 0.2821(3) 0.073(3) Uani 1 1 d . . .
C58 C 0.5509(5) 0.1669(5) 0.2429(3) 0.102(4) Uani 1 1 d . . .
H58A H 0.5570 0.1368 0.2268 0.153 Uiso 1 1 calc R . .
H58B H 0.5855 0.1841 0.2493 0.153 Uiso 1 1 calc R . .
H58C H 0.5259 0.1892 0.2270 0.153 Uiso 1 1 calc R . .
C59 C 0.5681(6) 0.1162(5) 0.3019(4) 0.135(6) Uani 1 1 d . . .
H59A H 0.5556 0.1043 0.3280 0.203 Uiso 1 1 calc R . .
H59B H 0.6031 0.1331 0.3071 0.203 Uiso 1 1 calc R . .
H59C H 0.5722 0.0878 0.2835 0.203 Uiso 1 1 calc R . .
C60 C 0.4756(5) 0.1280(5) 0.2719(4) 0.129(6) Uani 1 1 d . . .
H60A H 0.4484 0.1528 0.2624 0.194 Uiso 1 1 calc R . .
H60B H 0.4639 0.1110 0.2962 0.194 Uiso 1 1 calc R . .
H60C H 0.4799 0.1035 0.2500 0.194 Uiso 1 1 calc R . .
S7 S 0.62411(7) 0.30405(7) 0.36049(5) 0.0439(4) Uani 1 1 d . . .
C61 C 0.3435(3) 0.7333(3) 0.5997(2) 0.0469(17) Uani 1 1 d . . .
C62 C 0.3556(3) 0.7236(3) 0.55853(19) 0.0416(16) Uani 1 1 d . . .
O7 O 0.39102(18) 0.68817(16) 0.54889(12) 0.0374(10) Uani 1 1 d . . .
C63 C 0.3296(3) 0.7547(3) 0.5289(2) 0.0470(17) Uani 1 1 d . . .
C64 C 0.2923(3) 0.7904(3) 0.5387(2) 0.061(2) Uani 1 1 d . . .
H64 H 0.2755 0.8107 0.5175 0.073 Uiso 1 1 calc R . .
C65 C 0.2791(4) 0.7970(4) 0.5783(3) 0.076(3) Uani 1 1 d . . .
C66 C 0.3072(4) 0.7687(3) 0.6081(2) 0.064(2) Uani 1 1 d . . .
H66 H 0.3007 0.7746 0.6360 0.077 Uiso 1 1 calc R . .
C67 C 0.2373(5) 0.8385(5) 0.5899(4) 0.124(6) Uani 1 1 d D . .
C68 C 0.2045(11) 0.8560(10) 0.5517(4) 0.124(5) Uani 1 1 d D . .
H68A H 0.1666 0.8603 0.5579 0.186 Uiso 1 1 calc R . .
H68B H 0.2067 0.8311 0.5299 0.186 Uiso 1 1 calc R . .
H68C H 0.2189 0.8879 0.5427 0.186 Uiso 1 1 calc R . .
C69 C 0.2734(9) 0.8813(7) 0.6089(11) 0.124(5) Uani 1 1 d D . .
H69A H 0.2508 0.9049 0.6229 0.186 Uiso 1 1 calc R . .
H69B H 0.2911 0.8986 0.5871 0.186 Uiso 1 1 calc R . .
H69C H 0.3010 0.8673 0.6287 0.186 Uiso 1 1 calc R . .
C70 C 0.2056(8) 0.8188(8) 0.6234(6) 0.124(5) Uani 1 1 d D . .
H70A H 0.1669 0.8244 0.6163 0.186 Uiso 1 1 calc R . .
H70B H 0.2166 0.8361 0.6491 0.186 Uiso 1 1 calc R . .
H70C H 0.2124 0.7829 0.6267 0.186 Uiso 1 1 calc R . .
S8 S 0.34322(7) 0.74609(6) 0.47614(5) 0.0417(4) Uani 1 1 d . . .
C71 C 0.3992(3) 0.7864(2) 0.47095(19) 0.0395(15) Uani 1 1 d . . .
C72 C 0.4527(3) 0.7665(3) 0.47535(18) 0.0389(15) Uani 1 1 d . . .
O8 O 0.46156(18) 0.71772(15) 0.48345(12) 0.0343(9) Uani 1 1 d . . .
C73 C 0.4952(3) 0.8001(2) 0.46861(18) 0.0404(15) Uani 1 1 d . . .
C74 C 0.4854(4) 0.8506(3) 0.4605(2) 0.055(2) Uani 1 1 d . . .
H74 H 0.5149 0.8724 0.4567 0.066 Uiso 1 1 calc R . .
C75 C 0.4322(3) 0.8695(3) 0.4580(2) 0.055(2) Uani 1 1 d . B .
C76 C 0.3914(3) 0.8370(3) 0.4628(2) 0.0494(18) Uani 1 1 d . . .
H76 H 0.3553 0.8494 0.4605 0.059 Uiso 1 1 calc R . .
C77 C 0.4214(4) 0.9241(3) 0.4483(3) 0.081(3) Uani 1 1 d D . .
C78 C 0.3902(12) 0.9282(9) 0.4079(6) 0.125(5) Uani 0.447(11) 1 d PD B 1
H78A H 0.3802 0.9632 0.4027 0.187 Uiso 0.447(11) 1 calc PR B 1
H78B H 0.3573 0.9079 0.4079 0.187 Uiso 0.447(11) 1 calc PR B 1
H78C H 0.4124 0.9163 0.3862 0.187 Uiso 0.447(11) 1 calc PR B 1
C79 C 0.4753(8) 0.9547(10) 0.4514(9) 0.125(5) Uani 0.447(11) 1 d PD B 1
H79A H 0.4672 0.9900 0.4557 0.187 Uiso 0.447(11) 1 calc PR B 1
H79B H 0.4935 0.9509 0.4259 0.187 Uiso 0.447(11) 1 calc PR B 1
H79C H 0.4991 0.9424 0.4746 0.187 Uiso 0.447(11) 1 calc PR B 1
C80 C 0.3912(11) 0.9418(9) 0.4860(6) 0.125(5) Uani 0.447(11) 1 d PD B 1
H80A H 0.4164 0.9421 0.5105 0.187 Uiso 0.447(11) 1 calc PR B 1
H80B H 0.3611 0.9191 0.4902 0.187 Uiso 0.447(11) 1 calc PR B 1
H80C H 0.3770 0.9756 0.4808 0.187 Uiso 0.447(11) 1 calc PR B 1
C78A C 0.3590(6) 0.9367(7) 0.4437(7) 0.125(5) Uani 0.553(11) 1 d PD B 2
H78D H 0.3412 0.9224 0.4668 0.187 Uiso 0.553(11) 1 calc PR B 2
H78E H 0.3428 0.9226 0.4179 0.187 Uiso 0.553(11) 1 calc PR B 2
H78F H 0.3541 0.9730 0.4434 0.187 Uiso 0.553(11) 1 calc PR B 2
C79A C 0.4374(10) 0.9289(7) 0.4015(5) 0.125(5) Uani 0.553(11) 1 d PD B 2
H79D H 0.4284 0.9625 0.3912 0.187 Uiso 0.553(11) 1 calc PR B 2
H79E H 0.4172 0.9042 0.3844 0.187 Uiso 0.553(11) 1 calc PR B 2
H79F H 0.4764 0.9231 0.4004 0.187 Uiso 0.553(11) 1 calc PR B 2
C80A C 0.4518(10) 0.9592(7) 0.4760(6) 0.125(5) Uani 0.553(11) 1 d PD B 2
H80D H 0.4886 0.9465 0.4823 0.187 Uiso 0.553(11) 1 calc PR B 2
H80E H 0.4335 0.9626 0.5015 0.187 Uiso 0.553(11) 1 calc PR B 2
H80F H 0.4535 0.9918 0.4626 0.187 Uiso 0.553(11) 1 calc PR B 2
S9 S 0.63873(8) 0.71163(7) 0.38707(5) 0.0447(4) Uani 1 1 d . . .
C81 C 0.6128(3) 0.6959(3) 0.3363(2) 0.0479(17) Uani 1 1 d . . .
C82 C 0.5850(3) 0.6504(2) 0.3294(2) 0.0412(15) Uani 1 1 d . . .
O9 O 0.57825(19) 0.61794(17) 0.35986(13) 0.0423(11) Uani 1 1 d . . .
C83 C 0.5646(3) 0.6406(3) 0.2890(2) 0.0446(16) Uani 1 1 d . . .
C84 C 0.5693(3) 0.6750(3) 0.2575(2) 0.0547(19) Uani 1 1 d . . .
H84 H 0.5549 0.6669 0.2306 0.066 Uiso 1 1 calc RD . .
C85 C 0.5944(4) 0.7209(3) 0.2646(3) 0.063(2) Uani 1 1 d . C .
C86 C 0.6174(4) 0.7304(3) 0.3045(2) 0.059(2) Uani 1 1 d D . .
H86 H 0.6363 0.7608 0.3099 0.070 Uiso 1 1 calc RD . .
C87 C 0.5978(5) 0.7579(4) 0.2302(3) 0.094(4) Uani 1 1 d D . .
C88 C 0.6314(11) 0.8040(7) 0.2463(6) 0.136(5) Uani 0.540(10) 1 d PD C 1
H88A H 0.6259 0.8316 0.2267 0.204 Uiso 0.540(10) 1 calc PR C 1
H88B H 0.6699 0.7952 0.2493 0.204 Uiso 0.540(10) 1 calc PR C 1
H88C H 0.6194 0.8142 0.2730 0.204 Uiso 0.540(10) 1 calc PRD C 1
C89 C 0.5417(7) 0.7721(10) 0.2137(8) 0.136(5) Uani 0.540(10) 1 d PD C 1
H89A H 0.5169 0.7695 0.2357 0.204 Uiso 0.540(10) 1 calc PR C 1
H89B H 0.5298 0.7495 0.1912 0.204 Uiso 0.540(10) 1 calc PR C 1
H89C H 0.5419 0.8064 0.2035 0.204 Uiso 0.540(10) 1 calc PR C 1
C90 C 0.6293(11) 0.7322(8) 0.1961(6) 0.136(5) Uani 0.540(10) 1 d PD C 1
H90A H 0.6679 0.7303 0.2052 0.204 Uiso 0.540(10) 1 calc PR C 1
H90B H 0.6247 0.7518 0.1707 0.204 Uiso 0.540(10) 1 calc PR C 1
H90C H 0.6150 0.6985 0.1910 0.204 Uiso 0.540(10) 1 calc PR C 1
C88A C 0.5647(12) 0.8073(8) 0.2407(8) 0.136(5) Uani 0.460(10) 1 d PD C 2
H88D H 0.5609 0.8288 0.2164 0.204 Uiso 0.460(10) 1 calc PR C 2
H88E H 0.5843 0.8252 0.2633 0.204 Uiso 0.460(10) 1 calc PR C 2
H88F H 0.5287 0.7979 0.2488 0.204 Uiso 0.460(10) 1 calc PR C 2
C89A C 0.6560(7) 0.7759(11) 0.2230(9) 0.136(5) Uani 0.460(10) 1 d PD C 2
H89D H 0.6736 0.7882 0.2489 0.204 Uiso 0.460(10) 1 calc PR C 2
H89E H 0.6541 0.8028 0.2026 0.204 Uiso 0.460(10) 1 calc PR C 2
H89F H 0.6769 0.7480 0.2129 0.204 Uiso 0.460(10) 1 calc PR C 2
C90A C 0.5693(12) 0.7405(9) 0.1887(6) 0.136(5) Uani 0.460(10) 1 d PD C 2
H90D H 0.5303 0.7467 0.1887 0.204 Uiso 0.460(10) 1 calc PR C 2
H90E H 0.5757 0.7047 0.1851 0.204 Uiso 0.460(10) 1 calc PRD C 2
H90F H 0.5840 0.7590 0.1662 0.204 Uiso 0.460(10) 1 calc PR C 2
S10 S 0.52886(8) 0.58419(7) 0.27741(5) 0.0468(4) Uani 1 1 d . . .
C91 C 0.5807(3) 0.5421(3) 0.26588(19) 0.0429(16) Uani 1 1 d . . .
C92 C 0.6046(3) 0.5111(3) 0.2957(2) 0.0433(16) Uani 1 1 d . . .
O10 O 0.5904(2) 0.51267(17) 0.33529(13) 0.0435(11) Uani 1 1 d . . .
C93 C 0.6443(3) 0.4776(3) 0.2849(2) 0.0489(17) Uani 1 1 d . . .
C94 C 0.6594(4) 0.4756(4) 0.2431(3) 0.076(3) Uani 1 1 d . . .
H94 H 0.6857 0.4522 0.2356 0.091 Uiso 1 1 calc R . .
C95 C 0.6359(5) 0.5073(4) 0.2140(3) 0.088(3) Uani 1 1 d . D .
C96 C 0.5982(4) 0.5393(4) 0.2249(2) 0.065(2) Uani 1 1 d . . .
H96 H 0.5821 0.5613 0.2046 0.078 Uiso 1 1 calc R . .
C97 C 0.6572(3) 0.5037(3) 0.1706(2) 0.064 Uani 1 1 d D . .
C98 C 0.6238(11) 0.5353(9) 0.1388(7) 0.064 Uani 0.598(13) 1 d PD D 1
H98A H 0.5865 0.5229 0.1359 0.096 Uiso 0.598(13) 1 calc PR D 1
H98B H 0.6398 0.5332 0.1122 0.096 Uiso 0.598(13) 1 calc PR D 1
H98C H 0.6238 0.5702 0.1479 0.096 Uiso 0.598(13) 1 calc PR D 1
C99 C 0.7164(6) 0.5260(8) 0.1763(7) 0.064 Uani 0.598(13) 1 d PD D 1
H99A H 0.7402 0.5023 0.1917 0.096 Uiso 0.598(13) 1 calc PR D 1
H99B H 0.7156 0.5575 0.1916 0.096 Uiso 0.598(13) 1 calc PR D 1
H99C H 0.7299 0.5321 0.1493 0.096 Uiso 0.598(13) 1 calc PR D 1
C100 C 0.6638(7) 0.4496(4) 0.1565(4) 0.064 Uani 0.598(13) 1 d PD D 1
H10A H 0.6731 0.4492 0.1278 0.096 Uiso 0.598(13) 1 calc PR D 1
H10B H 0.6298 0.4315 0.1589 0.096 Uiso 0.598(13) 1 calc PR D 1
H10C H 0.6929 0.4335 0.1738 0.096 Uiso 0.598(13) 1 calc PR D 1
C98A C 0.7177(6) 0.5007(9) 0.1693(8) 0.064 Uani 0.402(13) 1 d PD D 2
H98D H 0.7297 0.4664 0.1752 0.096 Uiso 0.402(13) 1 calc PR D 2
H98E H 0.7350 0.5232 0.1899 0.096 Uiso 0.402(13) 1 calc PR D 2
H98F H 0.7278 0.5104 0.1419 0.096 Uiso 0.402(13) 1 calc PR D 2
C99A C 0.6325(10) 0.5489(7) 0.1455(9) 0.064 Uani 0.402(13) 1 d PD D 2
H99D H 0.6391 0.5797 0.1612 0.096 Uiso 0.402(13) 1 calc PR D 2
H99E H 0.5933 0.5439 0.1401 0.096 Uiso 0.402(13) 1 calc PR D 2
H99F H 0.6494 0.5513 0.1193 0.096 Uiso 0.402(13) 1 calc PR D 2
C10A C 0.6275(9) 0.4555(6) 0.1523(6) 0.064 Uani 0.402(13) 1 d PD D 2
H10M H 0.6378 0.4498 0.1243 0.096 Uiso 0.402(13) 1 calc PR D 2
H10N H 0.5882 0.4601 0.1519 0.096 Uiso 0.402(13) 1 calc PR D 2
H10O H 0.6382 0.4266 0.1695 0.096 Uiso 0.402(13) 1 calc PR D 2
S11 S 0.67535(8) 0.43514(7) 0.32115(5) 0.0474(4) Uani 1 1 d . . .
C101 C 0.2642(3) 0.5324(3) 0.6618(2) 0.0500(18) Uani 1 1 d . . .
C102 C 0.2645(3) 0.5012(2) 0.62716(19) 0.0413(15) Uani 1 1 d . . .
O11 O 0.31033(18) 0.49594(17) 0.60654(13) 0.0398(10) Uani 1 1 d . . .
C103 C 0.2164(3) 0.4767(3) 0.6147(2) 0.0482(17) Uani 1 1 d . . .
C104 C 0.1706(3) 0.4822(3) 0.6354(3) 0.063(2) Uani 1 1 d . . .
H104 H 0.1387 0.4648 0.6260 0.076 Uiso 1 1 calc R . .
C105 C 0.1696(4) 0.5123(4) 0.6696(4) 0.088(3) Uani 1 1 d D . .
C106 C 0.2179(4) 0.5374(3) 0.6824(3) 0.071(3) Uani 1 1 d . . .
H106 H 0.2186 0.5585 0.7058 0.085 Uiso 1 1 calc R . .
C107 C 0.1247(5) 0.5155(5) 0.6969(5) 0.216(12) Uani 1 1 d D . .
C108 C 0.1454(5) 0.5074(6) 0.7430(5) 0.256 Uani 1 1 d D . .
H10G H 0.1851 0.5055 0.7453 0.384 Uiso 1 1 calc R . .
H10H H 0.1303 0.4763 0.7531 0.384 Uiso 1 1 calc R . .
H10I H 0.1337 0.5354 0.7596 0.384 Uiso 1 1 calc R . .
C109 C 0.0800(6) 0.4766(6) 0.6889(6) 0.221(12) Uani 1 1 d D . .
H10J H 0.0940 0.4436 0.6971 0.331 Uiso 1 1 calc R . .
H10K H 0.0681 0.4762 0.6596 0.331 Uiso 1 1 calc R . .
H10L H 0.0492 0.4850 0.7049 0.331 Uiso 1 1 calc R . .
C110 C 0.1046(6) 0.5688(5) 0.7021(5) 0.179 Uani 1 1 d D . .
H11A H 0.0884 0.5812 0.6758 0.269 Uiso 1 1 calc R . .
H11B H 0.1351 0.5902 0.7115 0.269 Uiso 1 1 calc R . .
H11C H 0.0774 0.5693 0.7225 0.269 Uiso 1 1 calc R . .
S12 S 0.21443(8) 0.43742(7) 0.57008(6) 0.0491(4) Uani 1 1 d . . .
C111 C 0.2297(3) 0.3769(3) 0.5900(2) 0.0448(16) Uani 1 1 d . . .
C112 C 0.2834(3) 0.3607(3) 0.59363(19) 0.0418(15) Uani 1 1 d . . .
O12 O 0.32323(18) 0.38903(16) 0.58232(13) 0.0398(10) Uani 1 1 d . . .
C113 C 0.2933(3) 0.3132(3) 0.6091(2) 0.0512(18) Uani 1 1 d . . .
C114 C 0.2512(4) 0.2823(3) 0.6203(3) 0.068(2) Uani 1 1 d . . .
H114 H 0.2596 0.2501 0.6311 0.081 Uiso 1 1 calc R . .
C115 C 0.1978(4) 0.2976(4) 0.6158(3) 0.077(3) Uani 1 1 d D . .
C116 C 0.1888(3) 0.3462(3) 0.6008(3) 0.063(2) Uani 1 1 d . . .
H116 H 0.1527 0.3583 0.5979 0.075 Uiso 1 1 calc R . .
C117 C 0.1490(6) 0.2642(5) 0.6210(6) 0.205(6) Uani 1 1 d D . .
C118 C 0.1085(6) 0.2600(6) 0.5781(5) 0.205(6) Uani 1 1 d D . .
H11D H 0.0720 0.2505 0.5850 0.308 Uiso 1 1 calc R . .
H11E H 0.1226 0.2347 0.5600 0.308 Uiso 1 1 calc R . .
H11F H 0.1071 0.2923 0.5641 0.308 Uiso 1 1 calc R . .
C119 C 0.1662(6) 0.2131(5) 0.6298(6) 0.205(6) Uani 1 1 d D . .
H11G H 0.1803 0.2106 0.6586 0.308 Uiso 1 1 calc R . .
H11H H 0.1947 0.2038 0.6120 0.308 Uiso 1 1 calc R . .
H11I H 0.1352 0.1905 0.6249 0.308 Uiso 1 1 calc R . .
C120 C 0.1111(6) 0.2879(5) 0.6503(6) 0.205(6) Uani 1 1 d D . .
H12A H 0.0786 0.2672 0.6516 0.308 Uiso 1 1 calc R . .
H12B H 0.1006 0.3213 0.6405 0.308 Uiso 1 1 calc R . .
H12C H 0.1297 0.2904 0.6778 0.308 Uiso 1 1 calc R . .
O13 O 0.47324(19) 0.50125(17) 0.34343(14) 0.0440(11) Uani 1 1 d . . .
O14 O 0.46112(19) 0.59684(18) 0.36466(14) 0.0464(11) Uani 1 1 d . . .
O15 O 0.6427(2) 0.40942(17) 0.42145(13) 0.0447(11) Uani 1 1 d . . .
O16 O 0.5563(2) 0.41795(17) 0.36726(15) 0.0457(11) Uani 1 1 d . . .
O17 O 0.47636(19) 0.33804(17) 0.57288(14) 0.0435(11) Uani 1 1 d . . .
O18 O 0.3101(2) 0.42449(18) 0.49621(14) 0.0464(12) Uani 1 1 d . . .
O19 O 0.2975(2) 0.51959(18) 0.51948(13) 0.0463(12) Uani 1 1 d . . .
O20 O 0.43490(19) 0.39935(16) 0.37070(14) 0.0417(11) Uani 1 1 d . . .
O21 O 0.38840(19) 0.34228(17) 0.52004(12) 0.0418(11) Uani 1 1 d . . .
O22 O 0.40199(18) 0.64753(17) 0.42908(13) 0.0398(10) Uani 1 1 d . . .
O23 O 0.3396(2) 0.61726(16) 0.48762(13) 0.0439(11) Uani 1 1 d . . .
O24 O 0.37244(19) 0.37232(17) 0.43128(13) 0.0416(11) Uani 1 1 d . . .
C121 C 0.4055(3) 0.5064(2) 0.44199(17) 0.0319(10) Uani 1 1 d . . .
O25 O 0.4214(5) 0.4640(4) 0.4290(3) 0.0319(10) Uani 0.33 1 d P . .
O26 O 0.4053(5) 0.5453(4) 0.4222(3) 0.0319(10) Uani 0.33 1 d P . .
O27 O 0.3791(5) 0.4977(4) 0.4745(3) 0.0319(10) Uani 0.33 1 d P . .
C122 C 0.4331(3) 0.4691(2) 0.56402(17) 0.0325(10) Uani 1 1 d . . .
O28 O 0.4011(7) 0.4376(6) 0.5502(5) 0.0325(10) Uani 0.25 1 d P . .
O29 O 0.3920(7) 0.4954(6) 0.5638(5) 0.0325(10) Uani 0.25 1 d P . .
O30 O 0.4778(7) 0.4649(6) 0.5862(5) 0.0325(10) Uani 0.25 1 d P . .
O31 O 0.5773(7) 0.4843(6) 0.4334(5) 0.0325(10) Uani 0.25 1 d P . .
C123 C 0.4847(3) 0.6018(2) 0.52339(19) 0.0404(12) Uani 1 1 d . . .
O32 O 0.5106(6) 0.3938(5) 0.4372(4) 0.0404(12) Uani 0.33 1 d P . .
O33 O 0.4435(6) 0.6007(5) 0.4989(4) 0.0404(12) Uani 0.33 1 d P . .
O34 O 0.4757(6) 0.3895(5) 0.5000(4) 0.0404(12) Uani 0.33 1 d P . .
S13 S 0.55240(17) 0.24858(13) 0.65672(12) 0.1161(12) Uani 1 1 d D . .
O35 O 0.5520(4) 0.2961(3) 0.6332(2) 0.106(3) Uani 1 1 d D . .
C124 C 0.6161(6) 0.2240(5) 0.6490(6) 0.166(7) Uani 1 1 d D . .
H12D H 0.6219 0.2247 0.6196 0.249 Uiso 1 1 calc R . .
H12E H 0.6182 0.1895 0.6589 0.249 Uiso 1 1 calc R . .
H12F H 0.6441 0.2441 0.6641 0.249 Uiso 1 1 calc R . .
C125 C 0.5678(9) 0.2650(6) 0.7077(4) 0.199(10) Uani 1 1 d D . .
H12G H 0.6070 0.2703 0.7125 0.299 Uiso 1 1 calc R . .
H12H H 0.5566 0.2381 0.7256 0.299 Uiso 1 1 calc R . .
H12I H 0.5486 0.2957 0.7139 0.299 Uiso 1 1 calc R . .
S14 S 0.2421(3) 0.2887(3) 0.4715(2) 0.105(2) Uani 0.50 1 d PD . .
O36 O 0.2891(4) 0.3244(3) 0.4741(3) 0.046(2) Uani 0.50 1 d PD . .
C126 C 0.2361(9) 0.2657(7) 0.4226(5) 0.088(6) Uani 0.50 1 d PD . .
H12J H 0.2503 0.2902 0.4038 0.132 Uiso 0.50 1 calc PR . .
H12K H 0.1979 0.2592 0.4145 0.132 Uiso 0.50 1 calc PR . .
H12L H 0.2568 0.2346 0.4214 0.132 Uiso 0.50 1 calc PR . .
C127 C 0.2588(12) 0.2420(8) 0.5051(8) 0.088(6) Uani 0.50 1 d PD . .
H12M H 0.2689 0.2123 0.4899 0.132 Uiso 0.50 1 calc PR . .
H12N H 0.2278 0.2343 0.5209 0.132 Uiso 0.50 1 calc PR . .
H12O H 0.2896 0.2524 0.5238 0.132 Uiso 0.50 1 calc PR . .
N1 N 0.1526(5) 0.5311(4) 0.2951(5) 0.056(4) Uani 0.50 1 d P . .
C128 C 0.1996(5) 0.5212(5) 0.3198(4) 0.043(3) Uani 0.50 1 d P . .
H12P H 0.1980 0.4872 0.3307 0.064 Uiso 0.50 1 calc PR . .
H12Q H 0.2029 0.5450 0.3426 0.064 Uiso 0.50 1 calc PR . .
H12R H 0.2311 0.5243 0.3034 0.064 Uiso 0.50 1 calc PR . .
C129 C 0.1533(8) 0.5743(6) 0.2729(8) 0.106(9) Uani 0.50 1 d P . .
H12S H 0.1167 0.5816 0.2608 0.158 Uiso 0.50 1 calc PR . .
H12T H 0.1779 0.5704 0.2508 0.158 Uiso 0.50 1 calc PR . .
H12U H 0.1659 0.6018 0.2909 0.158 Uiso 0.50 1 calc PR . .
C130 C 0.116(2) 0.5044(12) 0.2958(9) 0.20(2) Uani 0.50 1 d P . .
H130 H 0.1201 0.4773 0.3145 0.240 Uiso 0.50 1 calc PR . .
O37 O 0.0664(7) 0.5064(8) 0.2738(8) 0.150(9) Uani 0.50 1 d P . .
N2 N 0.2443(4) 0.3689(4) 0.7335(3) 0.034(2) Uani 0.50 1 d PD . .
C131 C 0.2875(9) 0.3905(9) 0.7082(6) 0.100(8) Uani 0.50 1 d PD . .
H13A H 0.3001 0.4224 0.7201 0.150 Uiso 0.50 1 calc PR . .
H13B H 0.2724 0.3959 0.6799 0.150 Uiso 0.50 1 calc PR . .
H13C H 0.3181 0.3673 0.7082 0.150 Uiso 0.50 1 calc PR . .
C132 C 0.1950(10) 0.4047(9) 0.7302(10) 0.100(8) Uani 0.50 1 d PD . .
H13D H 0.1839 0.4120 0.7578 0.150 Uiso 0.50 1 calc PR . .
H13E H 0.1649 0.3889 0.7139 0.150 Uiso 0.50 1 calc PR . .
H13F H 0.2050 0.4358 0.7169 0.150 Uiso 0.50 1 calc PR . .
C133 C 0.2375(10) 0.3199(8) 0.7515(8) 0.100(8) Uani 0.50 1 d PD . .
H133 H 0.2589 0.2923 0.7440 0.150 Uiso 0.50 1 calc PR . .
O38 O 0.2037(7) 0.3153(7) 0.7763(6) 0.131(8) Uani 0.50 1 d PD . .
N3 N 0.5478(5) 0.1181(4) 0.4172(3) 0.043(3) Uani 0.50 1 d PD . .
C134 C 0.5488(7) 0.1695(4) 0.4261(4) 0.056(4) Uani 0.50 1 d PD . .
H13G H 0.5213 0.1772 0.4452 0.085 Uiso 0.50 1 calc PR . .
H13H H 0.5413 0.1885 0.4006 0.085 Uiso 0.50 1 calc PR . .
H13I H 0.5847 0.1787 0.4386 0.085 Uiso 0.50 1 calc PR . .
C135 C 0.4884(9) 0.1017(8) 0.4161(7) 0.056(4) Uani 0.50 1 d PD . .
H13J H 0.4825 0.0737 0.3970 0.085 Uiso 0.50 1 calc PR . .
H13K H 0.4650 0.1296 0.4068 0.085 Uiso 0.50 1 calc PR . .
H13L H 0.4797 0.0914 0.4437 0.085 Uiso 0.50 1 calc PR . .
C136 C 0.5743(12) 0.0853(7) 0.4145(10) 0.056(4) Uani 0.50 1 d PD . .
H136 H 0.6109 0.0943 0.4216 0.085 Uiso 0.50 1 calc PR . .
O39 O 0.5715(12) 0.0376(7) 0.4047(8) 0.211(15) Uani 0.50 1 d PD . .
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'
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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_3
O3 Co1 O4 94.71(18) . .
O3 Co1 O22 93.65(18) . .
O4 Co1 O22 170.97(17) . .
O3 Co1 O23 174.7(2) . .
O4 Co1 O23 89.85(18) . .
O22 Co1 O23 81.64(18) . .
O3 Co1 O26 73.3(3) . .
O4 Co1 O26 99.9(3) . .
O22 Co1 O26 79.3(3) . .
O23 Co1 O26 103.3(3) . .
O3 Co1 S4 82.49(13) . .
O4 Co1 S4 83.92(13) . .
O22 Co1 S4 100.57(14) . .
O23 Co1 S4 100.73(15) . .
O26 Co1 S4 155.7(3) . .
O2 Co2 O3 94.79(18) . .
O2 Co2 O13 90.07(18) . .
O3 Co2 O13 174.23(18) . .
O2 Co2 O14 171.12(19) . .
O3 Co2 O14 93.35(19) . .
O13 Co2 O14 81.61(19) . .
O2 Co2 O26 99.3(3) . .
O3 Co2 O26 73.0(3) . .
O13 Co2 O26 103.1(3) . .
O14 Co2 O26 79.7(3) . .
O2 Co2 S3 83.47(12) . .
O3 Co2 S3 82.22(12) . .
O13 Co2 S3 101.45(14) . .
O14 Co2 S3 101.18(14) . .
O26 Co2 S3 155.2(3) . .
O8 Co3 O7 93.71(17) . .
O8 Co3 O23 171.32(18) . .
O7 Co3 O23 93.59(18) . .
O8 Co3 O22 91.17(17) . .
O7 Co3 O22 174.62(18) . .
O23 Co3 O22 81.37(18) . .
O8 Co3 O33 98.8(4) . .
O7 Co3 O33 97.2(4) . .
O23 Co3 O33 75.6(4) . .
O22 Co3 O33 79.8(4) . .
O8 Co3 S8 84.39(13) . .
O7 Co3 S8 83.62(13) . .
O23 Co3 S8 101.11(15) . .
O22 Co3 S8 99.12(14) . .
O33 Co3 S8 176.6(3) . .
O2 Co4 O24 173.78(19) . .
O2 Co4 O20 92.41(18) . .
O24 Co4 O20 82.59(18) . .
O2 Co4 O1 94.01(18) . .
O24 Co4 O1 90.87(18) . .
O20 Co4 O1 173.26(17) . .
O2 Co4 O25 95.1(3) . .
O24 Co4 O25 80.1(3) . .
O20 Co4 O25 75.6(4) . .
O1 Co4 O25 101.8(3) . .
O2 Co4 S2 84.25(12) . .
O24 Co4 S2 100.15(14) . .
O20 Co4 S2 99.06(14) . .
O1 Co4 S2 83.65(12) . .
O25 Co4 S2 174.6(3) . .
O6 Co5 O5 94.99(18) . .
O6 Co5 O20 90.45(18) . .
O5 Co5 O20 174.36(19) . .
O6 Co5 O24 171.65(18) . .
O5 Co5 O24 92.63(18) . .
O20 Co5 O24 81.86(18) . .
O6 Co5 O32 70.7(4) . .
O5 Co5 O32 102.0(3) . .
O20 Co5 O32 78.4(3) . .
O24 Co5 O32 104.4(4) . .
O6 Co5 S6 83.05(13) . .
O5 Co5 S6 82.65(12) . .
O20 Co5 S6 99.51(14) . .
O24 Co5 S6 101.33(14) . .
O32 Co5 S6 153.6(4) . .
O4 Co6 O18 174.07(18) . .
O4 Co6 O19 93.00(18) . .
O18 Co6 O19 81.85(19) . .
O4 Co6 O1 93.85(17) . .
O18 Co6 O1 91.10(18) . .
O19 Co6 O1 172.15(19) . .
O4 Co6 O27 96.8(3) . .
O18 Co6 O27 79.2(3) . .
O19 Co6 O27 76.2(3) . .
O1 Co6 O27 99.2(3) . .
O4 Co6 S1 83.76(13) . .
O18 Co6 S1 100.05(15) . .
O19 Co6 S1 100.86(15) . .
O1 Co6 S1 83.72(13) . .
O27 Co6 S1 177.0(3) . .
O8 Co7 O21 171.92(17) 3_666 .
O8 Co7 O17 90.59(17) 3_666 .
O21 Co7 O17 81.62(18) . .
O8 Co7 O5 93.39(17) 3_666 .
O21 Co7 O5 94.23(17) . .
O17 Co7 O5 174.16(18) . .
O8 Co7 O34 101.0(4) 3_666 .
O21 Co7 O34 75.5(4) . .
O17 Co7 O34 79.4(4) . .
O5 Co7 O34 95.6(3) . .
O8 Co7 S5 84.54(13) 3_666 .
O21 Co7 S5 99.01(14) . .
O17 Co7 S5 101.12(14) . .
O5 Co7 S5 83.53(12) . .
O34 Co7 S5 174.4(4) . .
O11 Co8 O12 95.08(18) . .
O11 Co8 O19 90.76(18) . .
O12 Co8 O19 173.64(19) . .
O11 Co8 O18 171.57(19) . .
O12 Co8 O18 92.61(18) . .
O19 Co8 O18 81.41(18) . .
O11 Co8 O29 71.1(4) . .
O12 Co8 O29 102.4(4) . .
O19 Co8 O29 77.1(4) . .
O18 Co8 O29 103.8(4) . .
O11 Co8 O28 101.3(4) . .
O12 Co8 O28 72.6(4) . .
O19 Co8 O28 103.8(4) . .
O18 Co8 O28 77.7(4) . .
O29 Co8 O28 40.9(5) . .
O11 Co8 S12 83.34(14) . .
O12 Co8 S12 82.28(14) . .
O19 Co8 S12 100.94(15) . .
O18 Co8 S12 101.16(15) . .
O29 Co8 S12 154.3(4) . .
O28 Co8 S12 154.8(4) . .
O10 Co9 O9 93.00(19) . .
O10 Co9 O13 92.60(19) . .
O9 Co9 O13 173.2(2) . .
O10 Co9 O14 173.56(19) . .
O9 Co9 O14 92.75(19) . .
O13 Co9 O14 81.47(19) . .
O10 Co9 O30 98.6(4) . 3_666
O9 Co9 O30 97.7(4) . 3_666
O13 Co9 O30 77.6(4) . 3_666
O14 Co9 O30 77.8(5) . 3_666
O10 Co9 S10 84.57(13) . .
O9 Co9 S10 84.00(13) . .
O13 Co9 S10 100.43(14) . .
O14 Co9 S10 98.90(14) . .
O30 Co9 S10 176.3(4) 3_666 .
O17 Co10 O12 173.59(19) . .
O17 Co10 O9 91.26(19) . 3_666
O12 Co10 O9 93.77(19) . 3_666
O17 Co10 O21 81.90(18) . .
O12 Co10 O21 92.89(18) . .
O9 Co10 O21 172.70(19) 3_666 .
O17 Co10 O28 100.7(5) . .
O12 Co10 O28 74.6(5) . .
O9 Co10 O28 100.0(4) 3_666 .
O21 Co10 O28 78.9(4) . .
O17 Co10 S9 101.27(15) . 3_666
O12 Co10 S9 83.24(14) . 3_666
O9 Co10 S9 83.80(14) 3_666 3_666
O21 Co10 S9 99.97(14) . 3_666
O28 Co10 S9 157.6(4) . 3_666
O6 Co11 O16 91.70(18) . .
O6 Co11 O15 173.29(18) . .
O16 Co11 O15 81.79(18) . .
O6 Co11 O7 95.25(18) . 3_666
O16 Co11 O7 172.31(18) . 3_666
O15 Co11 O7 91.16(18) . 3_666
O6 Co11 O32 72.5(4) . .
O16 Co11 O32 78.4(3) . .
O15 Co11 O32 104.4(4) . .
O7 Co11 O32 100.5(3) 3_666 .
O6 Co11 S7 83.09(13) . .
O16 Co11 S7 101.12(15) . .
O15 Co11 S7 99.71(15) . .
O7 Co11 S7 83.04(13) 3_666 .
O32 Co11 S7 155.5(3) . .
O11 Co12 O10 95.10(18) 3_666 .
O11 Co12 O16 174.20(18) 3_666 .
O10 Co12 O16 90.10(19) . .
O11 Co12 O15 93.04(18) 3_666 .
O10 Co12 O15 170.6(2) . .
O16 Co12 O15 81.58(18) . .
O11 Co12 O29 72.2(5) 3_666 3_666
O10 Co12 O29 99.5(4) . 3_666
O16 Co12 O29 104.4(5) . 3_666
O15 Co12 O29 78.6(4) . 3_666
O11 Co12 O31 95.7(4) 3_666 .
O10 Co12 O31 100.4(4) . .
O16 Co12 O31 80.8(4) . .
O15 Co12 O31 74.1(4) . .
O29 Co12 O31 23.6(5) 3_666 .
O11 Co12 S11 83.70(14) 3_666 .
O10 Co12 S11 83.95(14) . .
O16 Co12 S11 99.45(15) . .
O15 Co12 S11 101.57(15) . .
O29 Co12 S11 155.9(4) 3_666 .
O31 Co12 S11 175.6(4) . .
O17 Co13 O22 94.17(18) . 3_666
O17 Co13 O14 93.16(18) . 3_666
O22 Co13 O14 91.04(18) 3_666 3_666
O17 Co13 O26 170.5(3) . 3_666
O22 Co13 O26 79.4(4) 3_666 3_666
O14 Co13 O26 80.1(3) 3_666 3_666
O17 Co13 O30 103.7(4) . .
O22 Co13 O30 158.1(4) 3_666 .
O14 Co13 O30 75.7(4) 3_666 .
O26 Co13 O30 81.2(5) 3_666 .
O13 Co14 O16 96.98(19) . .
O13 Co14 O20 94.93(18) . .
O16 Co14 O20 95.04(19) . .
O13 Co14 O32 173.2(4) . .
O16 Co14 O32 78.4(4) . .
O20 Co14 O32 80.6(4) . .
O13 Co14 O25 101.7(3) . .
O16 Co14 O25 159.5(3) . .
O20 Co14 O25 75.2(3) . .
O32 Co14 O25 82.2(5) . .
O23 Co15 O19 94.57(19) . .
O23 Co15 O15 95.13(18) . 3_666
O19 Co15 O15 93.42(19) . 3_666
O23 Co15 O31 159.7(4) . 3_666
O19 Co15 O31 104.0(5) . 3_666
O15 Co15 O31 75.8(4) 3_666 3_666
O23 Co15 O29 172.0(5) . .
O19 Co15 O29 79.6(5) . .
O15 Co15 O29 79.8(4) 3_666 .
O31 Co15 O29 24.5(5) 3_666 .
O23 Co15 O27 102.9(3) . .
O19 Co15 O27 75.1(3) . .
O15 Co15 O27 159.2(3) 3_666 .
O31 Co15 O27 90.0(5) 3_666 .
O29 Co15 O27 81.1(5) . .
O23 Co15 O33 72.8(3) . .
O19 Co15 O33 158.4(3) . .
O15 Co15 O33 104.9(4) 3_666 .
O31 Co15 O33 91.7(6) 3_666 .
O29 Co15 O33 114.4(6) . .
O27 Co15 O33 90.3(5) . .
O24 Co16 O21 92.60(17) . .
O24 Co16 O18 94.12(19) . .
O21 Co16 O18 91.96(18) . .
O24 Co16 O34 102.3(4) . .
O21 Co16 O34 76.4(4) . .
O18 Co16 O34 160.2(4) . .
O24 Co16 O28 170.3(4) . .
O21 Co16 O28 79.7(4) . .
O18 Co16 O28 80.4(5) . .
O34 Co16 O28 81.7(6) . .
C1 S1 C33 104.4(3) . .
C1 S1 Co6 94.5(2) . .
C33 S1 Co6 95.2(2) . .
C2 C1 C6 120.2(7) . .
C2 C1 S1 119.6(5) . .
C6 C1 S1 120.2(6) . .
O1 C2 C1 123.1(6) . .
O1 C2 C3 120.1(6) . .
C1 C2 C3 116.8(6) . .
C2 O1 Co4 120.2(4) . .
C2 O1 Co6 117.9(4) . .
Co4 O1 Co6 119.9(2) . .
C4 C3 C2 119.7(7) . .
C4 C3 S2 120.7(6) . .
C2 C3 S2 119.6(5) . .
C5 C4 C3 123.4(7) . .
C5 C4 H4 118.3 . .
C3 C4 H4 118.3 . .
C4 C5 C6 115.9(7) . .
C4 C5 C7 123.2(8) . .
C6 C5 C7 120.8(8) . .
C1 C6 C5 123.8(8) . .
C1 C6 H6 118.1 . .
C5 C6 H6 118.1 . .
C10 C7 C5 111.6(9) . .
C10 C7 C9A 48.0(15) . .
C5 C7 C9A 112.9(14) . .
C10 C7 C11A 66.0(15) . .
C5 C7 C11A 107.5(14) . .
C9A C7 C11A 110.9(14) . .
C10 C7 C9 113.5(11) . .
C5 C7 C9 108.1(9) . .
C11A C7 C9 141.0(14) . .
C10 C7 C8A 140.5(15) . .
C5 C7 C8A 107.0(14) . .
C9A C7 C8A 108.4(14) . .
C11A C7 C8A 110.1(13) . .
C10 C7 C8 107.6(10) . .
C5 C7 C8 111.3(9) . .
C9A C7 C8 135.2(14) . .
C9 C7 C8 104.5(10) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.4 . .
C7 C8 H8C 109.5 . .
C7 C9 H9A 109.4 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
C7 C10 H10P 109.4 . .
C7 C10 H10Q 109.5 . .
C7 C10 H10R 109.5 . .
C7 C8A H8A1 109.4 . .
C7 C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7 C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7 C9A H9A1 109.5 . .
C7 C9A H9A2 109.4 . .
H9A1 C9A H9A2 109.5 . .
C7 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C7 C11A H11J 109.6 . .
C7 C11A H11K 109.4 . .
H11J C11A H11K 109.5 . .
C7 C11A H11L 109.4 . .
H11J C11A H11L 109.5 . .
H11K C11A H11L 109.5 . .
C11 S2 C3 103.1(3) . .
C11 S2 Co4 94.5(2) . .
C3 S2 Co4 95.3(2) . .
C16 C11 C12 119.9(6) . .
C16 C11 S2 118.8(5) . .
C12 C11 S2 121.2(5) . .
O2 C12 C13 122.4(6) . .
O2 C12 C11 119.3(5) . .
C13 C12 C11 118.3(5) . .
C12 O2 Co2 120.0(4) . .
C12 O2 Co4 120.6(4) . .
Co2 O2 Co4 119.06(19) . .
C12 C13 C14 120.2(6) . .
C12 C13 S3 119.6(5) . .
C14 C13 S3 120.1(5) . .
C13 C14 C15 123.0(7) . .
C13 C14 H14 118.5 . .
C15 C14 H14 118.5 . .
C16 C15 C14 116.5(6) . .
C16 C15 C17 120.7(8) . .
C14 C15 C17 122.5(7) . .
C15 C16 C11 122.1(7) . .
C15 C16 H16 119.0 . .
C11 C16 H16 119.0 . .
C20 C17 C19 112.0(13) . .
C20 C17 C18 102.5(12) . .
C19 C17 C18 111.4(15) . .
C20 C17 C15 109.6(11) . .
C19 C17 C15 112.3(8) . .
C18 C17 C15 108.7(10) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.4 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C13 S3 C21 103.5(3) . .
C13 S3 Co2 94.3(2) . .
C21 S3 Co2 94.5(2) . .
C22 C21 C26 122.4(7) . .
C22 C21 S3 118.6(5) . .
C26 C21 S3 118.9(5) . .
O3 C22 C21 122.6(6) . .
O3 C22 C23 120.3(5) . .
C21 C22 C23 117.1(6) . .
C22 O3 Co1 121.8(4) . .
C22 O3 Co2 120.6(4) . .
Co1 O3 Co2 115.1(2) . .
C24 C23 C22 120.9(6) . .
C24 C23 S4 119.7(6) . .
C22 C23 S4 119.4(5) . .
C23 C24 C25 121.8(7) . .
C23 C24 H24 119.1 . .
C25 C24 H24 119.1 . .
C26 C25 C24 116.7(6) . .
C26 C25 C27 123.4(7) . .
C24 C25 C27 119.8(7) . .
C25 C26 C21 121.1(6) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.5 . .
C29 C27 C25 110.7(7) . .
C29 C27 C28 110.9(9) . .
C25 C27 C28 108.4(7) . .
C29 C27 C30 107.2(8) . .
C25 C27 C30 112.4(7) . .
C28 C27 C30 107.4(8) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31 S4 C23 103.9(3) . .
C31 S4 Co1 94.6(2) . .
C23 S4 Co1 94.7(2) . .
C36 C31 C32 120.9(8) . .
C36 C31 S4 119.8(6) . .
C32 C31 S4 119.2(6) . .
O4 C32 C33 121.9(6) . .
O4 C32 C31 121.7(6) . .
C33 C32 C31 116.3(7) . .
C32 O4 Co6 120.3(4) . .
C32 O4 Co1 120.4(4) . .
Co6 O4 Co1 118.9(2) . .
C34 C33 C32 121.4(7) . .
C34 C33 S1 119.9(6) . .
C32 C33 S1 118.7(5) . .
C35 C34 C33 121.5(8) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C34 C35 C36 118.6(8) . .
C34 C35 C37 121.4(9) . .
C36 C35 C37 119.8(9) . .
C31 C36 C35 121.3(8) . .
C31 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C38 C37 C40 115.1(11) . .
C38 C37 C35 108.3(10) . .
C40 C37 C35 110.6(9) . .
C38 C37 C39 108.3(11) . .
C40 C37 C39 108.0(11) . .
C35 C37 C39 106.1(10) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C73 S5 C41 103.3(3) 3_666 .
C73 S5 Co7 94.7(2) 3_666 .
C41 S5 Co7 94.3(2) . .
C46 C41 C42 122.4(6) . .
C46 C41 S5 118.4(5) . .
C42 C41 S5 119.1(5) . .
O5 C42 C41 122.5(5) . .
O5 C42 C43 120.2(5) . .
C41 C42 C43 117.2(6) . .
C42 O5 Co5 120.8(3) . .
C42 O5 Co7 118.5(3) . .
Co5 O5 Co7 116.81(19) . .
C42 C43 C44 120.2(6) . .
C42 C43 S6 120.2(5) . .
C44 C43 S6 119.6(5) . .
C45 C44 C43 121.9(6) . .
C45 C44 H44 119.0 . .
C43 C44 H44 119.0 . .
C44 C45 C46 117.3(6) . .
C44 C45 C47 120.7(7) . .
C46 C45 C47 121.9(7) . .
C41 C46 C45 120.7(7) . .
C41 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C50 C47 C48 109.5(12) . .
C50 C47 C49 102.1(11) . .
C48 C47 C49 112.6(12) . .
C50 C47 C45 114.3(7) . .
C48 C47 C45 109.2(8) . .
C49 C47 C45 108.9(10) . .
C47 C48 H48A 109.4 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C43 S6 C51 103.1(3) . .
C43 S6 Co5 94.0(2) . .
C51 S6 Co5 94.1(2) . .
C52 C51 C56 120.9(7) . .
C52 C51 S6 119.8(5) . .
C56 C51 S6 119.3(5) . .
O6 C52 C53 121.9(6) . .
O6 C52 C51 121.2(6) . .
C53 C52 C51 116.9(6) . .
C52 O6 Co5 121.6(4) . .
C52 O6 Co11 121.2(4) . .
Co5 O6 Co11 117.2(2) . .
C54 C53 C52 122.2(6) . .
C54 C53 S7 118.7(6) . .
C52 C53 S7 119.1(5) . .
C53 C54 C55 121.5(7) . .
C53 C54 H54 119.2 . .
C55 C54 H54 119.2 . .
C56 C55 C54 116.2(7) . .
C56 C55 C57 123.8(8) . .
C54 C55 C57 119.7(8) . .
C55 C56 C51 122.1(7) . .
C55 C56 H56 119.0 . .
C51 C56 H56 119.0 . .
C60 C57 C58 108.4(9) . .
C60 C57 C59 110.7(11) . .
C58 C57 C59 103.3(10) . .
C60 C57 C55 112.4(8) . .
C58 C57 C55 112.6(9) . .
C59 C57 C55 109.1(8) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C61 S7 C53 101.5(3) 3_666 .
C61 S7 Co11 95.7(2) 3_666 .
C53 S7 Co11 94.6(2) . .
C66 C61 C62 120.6(7) . .
C66 C61 S7 121.2(6) . 3_666
C62 C61 S7 118.1(5) . 3_666
O7 C62 C63 122.2(6) . .
O7 C62 C61 122.4(6) . .
C63 C62 C61 115.3(7) . .
C62 O7 Co3 119.3(4) . .
C62 O7 Co11 119.6(4) . 3_666
Co3 O7 Co11 118.8(2) . 3_666
C64 C63 C62 122.2(7) . .
C64 C63 S8 119.1(6) . .
C62 C63 S8 118.7(5) . .
C65 C64 C63 121.1(8) . .
C65 C64 H64 119.4 . .
C63 C64 H64 119.4 . .
C64 C65 C66 116.9(8) . .
C64 C65 C67 121.5(9) . .
C66 C65 C67 121.4(8) . .
C61 C66 C65 123.6(7) . .
C61 C66 H66 118.2 . .
C65 C66 H66 118.2 . .
C70 C67 C68 115.7(12) . .
C70 C67 C69 106.7(17) . .
C68 C67 C69 111.0(13) . .
C70 C67 C65 108.5(11) . .
C68 C67 C65 110.0(10) . .
C69 C67 C65 104.4(10) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C71 S8 C63 102.5(3) . .
C71 S8 Co3 95.1(2) . .
C63 S8 Co3 95.0(2) . .
C76 C71 C72 119.9(7) . .
C76 C71 S8 120.9(6) . .
C72 C71 S8 119.3(5) . .
O8 C72 C73 122.4(6) . .
O8 C72 C71 121.2(6) . .
C73 C72 C71 116.3(6) . .
C72 O8 Co7 119.2(4) . 3_666
C72 O8 Co3 120.1(4) . .
Co7 O8 Co3 120.5(2) 3_666 .
C74 C73 C72 121.7(7) . .
C74 C73 S5 119.2(6) . 3_666
C72 C73 S5 119.1(5) . 3_666
C73 C74 C75 120.6(7) . .
C73 C74 H74 119.7 . .
C75 C74 H74 119.7 . .
C76 C75 C74 117.6(7) . .
C76 C75 C77 121.6(8) . .
C74 C75 C77 120.7(8) . .
C75 C76 C71 123.8(7) . .
C75 C76 H76 118.1 . .
C71 C76 H76 118.1 . .
C80A C77 C78 135.0(14) . .
C80A C77 C75 114.4(10) . .
C78 C77 C75 109.4(12) . .
C80A C77 C80 64.8(13) . .
C78 C77 C80 115.5(13) . .
C75 C77 C80 102.6(11) . .
C78 C77 C79 113.8(13) . .
C75 C77 C79 110.8(12) . .
C80 C77 C79 104.1(12) . .
C80A C77 C78A 111.9(11) . .
C75 C77 C78A 112.6(10) . .
C79 C77 C78A 135.9(13) . .
C80A C77 C79A 112.2(12) . .
C75 C77 C79A 103.0(10) . .
C80 C77 C79A 152.6(12) . .
C78A C77 C79A 101.5(10) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
C77 C78 H78C 109.4 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
C77 C78A H78D 109.5 . .
C77 C78A H78E 109.4 . .
H78D C78A H78E 109.5 . .
C77 C78A H78F 109.5 . .
H78D C78A H78F 109.5 . .
H78E C78A H78F 109.5 . .
C77 C79A H79D 109.5 . .
C77 C79A H79E 109.5 . .
H79D C79A H79E 109.5 . .
C77 C79A H79F 109.4 . .
H79D C79A H79F 109.5 . .
H79E C79A H79F 109.5 . .
C77 C80A H80D 109.5 . .
C77 C80A H80E 109.4 . .
H80D C80A H80E 109.5 . .
C77 C80A H80F 109.5 . .
H80D C80A H80F 109.5 . .
H80E C80A H80F 109.5 . .
C81 S9 C113 104.3(4) . 3_666
C81 S9 Co10 94.6(2) . 3_666
C113 S9 Co10 93.7(3) 3_666 3_666
C86 C81 C82 121.1(7) . .
C86 C81 S9 119.3(6) . .
C82 C81 S9 119.5(5) . .
O9 C82 C83 121.4(6) . .
O9 C82 C81 121.8(6) . .
C83 C82 C81 116.8(6) . .
C82 O9 Co9 119.1(4) . .
C82 O9 Co10 119.6(4) . 3_666
Co9 O9 Co10 119.1(2) . 3_666
C84 C83 C82 121.8(7) . .
C84 C83 S10 118.3(5) . .
C82 C83 S10 119.8(5) . .
C85 C84 C83 121.7(7) . .
C85 C84 H84 119.1 . .
C83 C84 H84 119.1 . .
C84 C85 C86 117.4(7) . .
C84 C85 C87 120.7(8) . .
C86 C85 C87 121.9(8) . .
C81 C86 C85 121.2(7) . .
C81 C86 H86 119.4 . .
C85 C86 H86 119.4 . .
C89 C87 C85 109.5(11) . .
C89 C87 C90A 54.2(12) . .
C85 C87 C90A 113.9(11) . .
C89 C87 C89A 135.3(13) . .
C85 C87 C89A 114.9(12) . .
C90A C87 C89A 109.1(12) . .
C89 C87 C88 112.2(11) . .
C85 C87 C88 109.3(9) . .
C90A C87 C88 136.8(12) . .
C89 C87 C90 110.6(11) . .
C85 C87 C90 107.3(11) . .
C88 C87 C90 107.9(11) . .
C85 C87 C88A 109.2(11) . .
C90A C87 C88A 103.2(12) . .
C89A C87 C88A 105.6(12) . .
C90 C87 C88A 143.4(12) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
C87 C90 H90A 109.5 . .
C87 C90 H90B 109.5 . .
C87 C90 H90C 109.5 . .
C87 C88A H88D 109.5 . .
C87 C88A H88E 109.5 . .
H88D C88A H88E 109.5 . .
C87 C88A H88F 109.5 . .
H88D C88A H88F 109.5 . .
H88E C88A H88F 109.5 . .
C87 C89A H89D 109.5 . .
C87 C89A H89E 109.5 . .
H89D C89A H89E 109.5 . .
C87 C89A H89F 109.5 . .
H89D C89A H89F 109.5 . .
H89E C89A H89F 109.5 . .
C87 C90A H90D 109.5 . .
C87 C90A H90E 109.5 . .
H90D C90A H90E 109.5 . .
C87 C90A H90F 109.5 . .
H90D C90A H90F 109.5 . .
H90E C90A H90F 109.5 . .
C91 S10 C83 103.3(3) . .
C91 S10 Co9 94.3(2) . .
C83 S10 Co9 94.5(2) . .
C92 C91 C96 119.0(7) . .
C92 C91 S10 120.9(5) . .
C96 C91 S10 120.2(6) . .
O10 C92 C91 121.6(7) . .
O10 C92 C93 119.7(6) . .
C91 C92 C93 118.7(6) . .
C92 O10 Co9 118.5(4) . .
C92 O10 Co12 120.2(4) . .
Co9 O10 Co12 120.6(2) . .
C92 C93 C94 120.0(8) . .
C92 C93 S11 121.4(5) . .
C94 C93 S11 118.6(7) . .
C95 C94 C93 120.4(9) . .
C95 C94 H94 119.8 . .
C93 C94 H94 119.8 . .
C96 C95 C94 119.0(8) . .
C96 C95 C97 125.1(8) . .
C94 C95 C97 115.9(9) . .
C95 C96 C91 122.9(8) . .
C95 C96 H96 118.6 . .
C91 C96 H96 118.5 . .
C98A C97 C98 119.9(17) . .
C100 C97 C98 112.6(11) . .
C98A C97 C95 115.9(12) . .
C100 C97 C95 112.6(8) . .
C98 C97 C95 112.3(13) . .
C98A C97 C99A 112.3(12) . .
C100 C97 C99A 128.5(13) . .
C95 C97 C99A 106.5(13) . .
C100 C97 C99 106.0(9) . .
C98 C97 C99 108.6(12) . .
C95 C97 C99 104.1(11) . .
C98A C97 C10A 112.4(11) . .
C98 C97 C10A 89.1(13) . .
C95 C97 C10A 102.4(10) . .
C99A C97 C10A 106.4(11) . .
C99 C97 C10A 139.0(11) . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
C97 C100 H10A 109.5 . .
C97 C100 H10B 109.5 . .
C97 C100 H10C 109.5 . .
C97 C98A H98D 109.4 . .
C97 C98A H98E 109.5 . .
H98D C98A H98E 109.5 . .
C97 C98A H98F 109.5 . .
H98D C98A H98F 109.5 . .
H98E C98A H98F 109.5 . .
C97 C99A H99D 109.4 . .
C97 C99A H99E 109.5 . .
H99D C99A H99E 109.5 . .
C97 C99A H99F 109.5 . .
H99D C99A H99F 109.5 . .
H99E C99A H99F 109.5 . .
C97 C10A H10M 109.5 . .
C97 C10A H10N 109.5 . .
H10M C10A H10N 109.5 . .
C97 C10A H10O 109.5 . .
H10M C10A H10O 109.5 . .
H10N C10A H10O 109.5 . .
C93 S11 C101 101.9(4) . 3_666
C93 S11 Co12 94.6(2) . .
C101 S11 Co12 95.6(2) 3_666 .
C106 C101 C102 120.3(7) . .
C106 C101 S11 120.7(6) . 3_666
C102 C101 S11 119.1(6) . 3_666
O11 C102 C103 121.9(6) . .
O11 C102 C101 120.7(6) . .
C103 C102 C101 117.4(7) . .
C102 O11 Co12 120.5(4) . 3_666
C102 O11 Co8 120.5(4) . .
Co12 O11 Co8 118.2(2) 3_666 .
C104 C103 C102 121.6(7) . .
C104 C103 S12 119.4(6) . .
C102 C103 S12 119.0(6) . .
C103 C104 C105 122.0(8) . .
C103 C104 H104 119.0 . .
C105 C104 H104 119.0 . .
C104 C105 C106 116.9(8) . .
C104 C105 C107 125.6(9) . .
C106 C105 C107 117.0(9) . .
C101 C106 C105 121.9(8) . .
C101 C106 H106 119.0 . .
C105 C106 H106 119.0 . .
C105 C107 C110 112.8(10) . .
C105 C107 C109 115.1(9) . .
C110 C107 C109 114.9(11) . .
C105 C107 C108 111.3(12) . .
C110 C107 C108 96.2(9) . .
C109 C107 C108 104.5(11) . .
C107 C108 H10G 109.4 . .
C107 C108 H10H 109.4 . .
H10G C108 H10H 109.5 . .
C107 C108 H10I 109.6 . .
H10G C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
C107 C109 H10J 109.5 . .
C107 C109 H10K 109.5 . .
H10J C109 H10K 109.5 . .
C107 C109 H10L 109.5 . .
H10J C109 H10L 109.5 . .
H10K C109 H10L 109.5 . .
C107 C110 H11A 109.6 . .
C107 C110 H11B 109.4 . .
H11A C110 H11B 109.5 . .
C107 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C111 S12 C103 104.3(4) . .
C111 S12 Co8 94.6(2) . .
C103 S12 Co8 95.0(2) . .
C116 C111 C112 120.5(7) . .
C116 C111 S12 120.1(6) . .
C112 C111 S12 119.4(5) . .
O12 C112 C113 121.1(6) . .
O12 C112 C111 121.6(6) . .
C113 C112 C111 117.3(7) . .
C112 O12 Co8 121.6(4) . .
C112 O12 Co10 121.3(4) . .
Co8 O12 Co10 115.8(2) . .
C112 C113 C114 121.6(7) . .
C112 C113 S9 120.2(6) . 3_666
C114 C113 S9 118.1(6) . 3_666
C115 C114 C113 121.4(8) . .
C115 C114 H114 119.3 . .
C113 C114 H114 119.3 . .
C114 C115 C116 116.0(8) . .
C114 C115 C117 125.0(10) . .
C116 C115 C117 118.5(10) . .
C111 C116 C115 123.2(8) . .
C111 C116 H116 118.4 . .
C115 C116 H116 118.4 . .
C119 C117 C115 110.7(12) . .
C119 C117 C120 116.7(13) . .
C115 C117 C120 110.6(12) . .
C119 C117 C118 104.7(12) . .
C115 C117 C118 112.4(13) . .
C120 C117 C118 101.3(10) . .
C117 C118 H11D 109.5 . .
C117 C118 H11E 109.5 . .
H11D C118 H11E 109.5 . .
C117 C118 H11F 109.5 . .
H11D C118 H11F 109.5 . .
H11E C118 H11F 109.5 . .
C117 C119 H11G 109.5 . .
C117 C119 H11H 109.5 . .
H11G C119 H11H 109.5 . .
C117 C119 H11I 109.5 . .
H11G C119 H11I 109.5 . .
H11H C119 H11I 109.5 . .
C117 C120 H12A 109.5 . .
C117 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C117 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
Co2 O13 Co9 98.6(2) . .
Co2 O13 Co14 110.8(2) . .
Co9 O13 Co14 107.5(2) . .
Co2 O14 Co9 97.7(2) . .
Co2 O14 Co13 105.6(2) . 3_666
Co9 O14 Co13 104.7(2) . 3_666
Co11 O15 Co12 97.84(19) . .
Co11 O15 Co15 107.8(2) . 3_666
Co12 O15 Co15 106.3(2) . 3_666
Co11 O16 Co12 98.3(2) . .
Co11 O16 Co14 106.5(2) . .
Co12 O16 Co14 108.3(2) . .
Co10 O17 Co7 97.93(19) . .
Co10 O17 Co13 111.0(2) . .
Co7 O17 Co13 109.6(2) . .
Co6 O18 Co8 98.1(2) . .
Co6 O18 Co16 106.8(2) . .
Co8 O18 Co16 107.3(2) . .
Co6 O19 Co8 98.0(2) . .
Co6 O19 Co15 105.9(2) . .
Co8 O19 Co15 108.1(2) . .
Co4 O20 Co5 97.7(2) . .
Co4 O20 Co14 105.7(2) . .
Co5 O20 Co14 106.5(2) . .
Co7 O21 Co10 97.53(18) . .
Co7 O21 Co16 105.4(2) . .
Co10 O21 Co16 106.0(2) . .
Co1 O22 Co3 97.99(19) . .
Co1 O22 Co13 106.5(2) . 3_666
Co3 O22 Co13 106.16(19) . 3_666
Co3 O23 Co1 98.1(2) . .
Co3 O23 Co15 107.7(2) . .
Co1 O23 Co15 110.8(2) . .
Co4 O24 Co5 97.28(19) . .
Co4 O24 Co16 108.2(2) . .
Co5 O24 Co16 108.9(2) . .
O26 C121 O25 124.5(9) . .
O26 C121 O27 126.8(10) . .
O25 C121 O27 107.0(9) . .
C121 O25 Co14 125.1(8) . .
C121 O25 Co4 114.6(8) . .
Co14 O25 Co4 95.8(4) . .
C121 O26 Co13 124.1(8) . 3_666
C121 O26 Co1 119.9(9) . .
Co13 O26 Co1 94.7(4) 3_666 .
C121 O26 Co2 119.2(8) . .
Co13 O26 Co2 94.4(4) 3_666 .
Co1 O26 Co2 98.2(5) . .
C121 O27 Co6 115.3(7) . .
C121 O27 Co15 120.7(7) . .
Co6 O27 Co15 93.9(5) . .
O28 C122 O29 83.2(11) . .
O28 C122 O31 124.9(12) . 3_666
O29 C122 O31 43.6(9) . 3_666
O28 C122 O30 130.9(12) . .
O29 C122 O30 136.9(11) . .
O31 C122 O30 102.7(11) 3_666 .
C122 O28 Co16 128.1(11) . .
O29 O28 Co16 125.7(10) . .
C122 O28 Co10 119.0(10) . .
O29 O28 Co10 136.4(11) . .
Co16 O28 Co10 95.3(6) . .
C122 O28 Co8 116.3(11) . .
O29 O28 Co8 68.6(9) . .
Co16 O28 Co8 94.5(6) . .
Co10 O28 Co8 96.9(6) . .
O31 O29 C122 70.7(16) 3_666 .
O31 O29 O28 117.1(19) 3_666 .
C122 O29 O28 48.1(8) . .
O31 O29 Co15 77.2(14) 3_666 .
C122 O29 Co15 127.2(12) . .
O28 O29 Co15 126.2(10) . .
O31 O29 Co12 79.0(14) 3_666 3_666
C122 O29 Co12 117.4(10) . 3_666
O28 O29 Co12 137.0(11) . 3_666
Co15 O29 Co12 95.4(6) . 3_666
O31 O29 Co8 171.3(18) 3_666 .
C122 O29 Co8 117.5(10) . .
O28 O29 Co8 70.5(8) . .
Co15 O29 Co8 95.0(6) . .
Co12 O29 Co8 98.4(7) 3_666 .
C122 O30 Co9 116.5(11) . 3_666
C122 O30 Co13 115.1(10) . .
Co9 O30 Co13 93.6(6) 3_666 .
O29 O31 C122 65.7(14) 3_666 3_666
O29 O31 Co15 78.3(14) 3_666 3_666
C122 O31 Co15 125.0(10) 3_666 3_666
O29 O31 Co12 77.4(15) 3_666 .
C122 O31 Co12 114.4(10) 3_666 .
Co15 O31 Co12 95.3(6) 3_666 .
O33 C123 O32 130.7(11) . 3_666
O33 C123 O34 104.0(10) . 3_666
O32 C123 O34 123.4(10) 3_666 3_666
C123 O32 Co14 127.7(9) 3_666 .
C123 O32 Co11 117.7(9) 3_666 .
Co14 O32 Co11 96.7(5) . .
C123 O32 Co5 115.3(9) 3_666 .
Co14 O32 Co5 94.3(5) . .
Co11 O32 Co5 99.6(5) . .
C123 O33 Co3 117.3(9) . .
C123 O33 Co15 115.1(8) . .
Co3 O33 Co15 94.0(5) . .
C123 O34 Co16 126.8(8) 3_666 .
C123 O34 Co7 115.4(9) 3_666 .
Co16 O34 Co7 96.1(5) . .
O35 S13 C125 105.7(7) . .
O35 S13 C124 102.7(7) . .
C125 S13 C124 95.6(9) . .
S13 C124 H12D 109.5 . .
S13 C124 H12E 109.5 . .
H12D C124 H12E 109.5 . .
S13 C124 H12F 109.5 . .
H12D C124 H12F 109.5 . .
H12E C124 H12F 109.5 . .
S13 C125 H12G 109.5 . .
S13 C125 H12H 109.5 . .
H12G C125 H12H 109.5 . .
S13 C125 H12I 109.5 . .
H12G C125 H12I 109.5 . .
H12H C125 H12I 109.5 . .
O36 S14 C127 106.5(11) . .
O36 S14 C126 107.2(9) . .
C127 S14 C126 109.8(13) . .
S14 C126 H12J 109.5 . .
S14 C126 H12K 109.5 . .
H12J C126 H12K 109.5 . .
S14 C126 H12L 109.5 . .
H12J C126 H12L 109.5 . .
H12K C126 H12L 109.5 . .
S14 C127 H12M 109.5 . .
S14 C127 H12N 109.5 . .
H12M C127 H12N 109.5 . .
S14 C127 H12O 109.5 . .
H12M C127 H12O 109.5 . .
H12N C127 H12O 109.5 . .
C130 N1 C129 124.9(18) . .
C130 N1 C128 119.8(18) . .
C129 N1 C128 115.3(13) . .
N1 C128 H12P 109.5 . .
N1 C128 H12Q 109.5 . .
H12P C128 H12Q 109.5 . .
N1 C128 H12R 109.5 . .
H12P C128 H12R 109.5 . .
H12Q C128 H12R 109.5 . .
N1 C129 H12S 109.5 . .
N1 C129 H12T 109.5 . .
H12S C129 H12T 109.5 . .
N1 C129 H12U 109.5 . .
H12S C129 H12U 109.5 . .
H12T C129 H12U 109.5 . .
N1 C130 O37 129(2) . .
N1 C130 H130 115.3 . .
C133 N2 C131 132.3(15) . .
C133 N2 C132 118.3(16) . .
C131 N2 C132 108.0(16) . .
N2 C131 H13A 109.5 . .
N2 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
N2 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
N2 C132 H13D 109.5 . .
N2 C132 H13E 109.4 . .
H13D C132 H13E 109.5 . .
N2 C132 H13F 109.5 . .
H13D C132 H13F 109.5 . .
H13E C132 H13F 109.5 . .
O38 C133 N2 117.8(18) . .
O38 C133 H133 121.1 . .
N2 C133 H133 121.1 . .
C136 N3 C134 142.6(18) . .
C136 N3 C135 110.0(14) . .
C134 N3 C135 106.8(13) . .
N3 C134 H13G 109.5 . .
N3 C134 H13H 109.5 . .
H13G C134 H13H 109.5 . .
N3 C134 H13I 109.5 . .
H13G C134 H13I 109.5 . .
H13H C134 H13I 109.5 . .
N3 C135 H13J 109.5 . .
N3 C135 H13K 109.5 . .
H13J C135 H13K 109.5 . .
N3 C135 H13L 109.5 . .
H13J C135 H13L 109.5 . .
H13K C135 H13L 109.5 . .
N3 C136 O39 141(3) . .
N3 C136 H136 109.7 . .
O39 C136 H136 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.033(4) .
Co1 O4 2.034(4) .
Co1 O22 2.039(5) .
Co1 O23 2.044(4) .
Co1 O26 2.266(13) .
Co1 S4 2.4648(18) .
Co2 O2 2.022(4) .
Co2 O3 2.035(4) .
Co2 O13 2.042(5) .
Co2 O14 2.054(5) .
Co2 O26 2.274(11) .
Co2 S3 2.4816(17) .
Co3 O8 2.023(4) .
Co3 O7 2.039(4) .
Co3 O23 2.043(5) .
Co3 O22 2.052(4) .
Co3 O33 2.205(13) .
Co3 S8 2.4453(19) .
Co4 O2 2.037(4) .
Co4 O24 2.042(4) .
Co4 O20 2.044(5) .
Co4 O1 2.054(5) .
Co4 O25 2.215(11) .
Co4 S2 2.4432(17) .
Co5 O6 2.021(4) .
Co5 O5 2.027(4) .
Co5 O20 2.051(4) .
Co5 O24 2.065(5) .
Co5 O32 2.306(13) .
Co5 S6 2.4786(17) .
Co6 O4 2.033(4) .
Co6 O18 2.044(4) .
Co6 O19 2.054(4) .
Co6 O1 2.061(4) .
Co6 O27 2.233(13) .
Co6 S1 2.450(2) .
Co7 O8 2.022(4) 3_666
Co7 O21 2.043(5) .
Co7 O17 2.053(4) .
Co7 O5 2.053(4) .
Co7 O34 2.240(13) .
Co7 S5 2.4543(18) .
Co8 O11 2.027(4) .
Co8 O12 2.034(4) .
Co8 O19 2.055(5) .
Co8 O18 2.062(5) .
Co8 O29 2.320(17) .
Co8 O28 2.348(17) .
Co8 S12 2.479(2) .
Co9 O10 2.033(5) .
Co9 O9 2.041(5) .
Co9 O13 2.043(5) .
Co9 O14 2.059(5) .
Co9 O30 2.221(16) 3_666
Co9 S10 2.4373(18) .
Co10 O17 2.031(5) .
Co10 O12 2.036(5) .
Co10 O9 2.041(4) 3_666
Co10 O21 2.054(4) .
Co10 O28 2.260(16) .
Co10 S9 2.461(2) 3_666
Co11 O6 2.028(4) .
Co11 O16 2.047(5) .
Co11 O15 2.051(5) .
Co11 O7 2.054(4) 3_666
Co11 O32 2.217(15) .
Co11 S7 2.470(2) .
Co12 O11 2.023(5) 3_666
Co12 O10 2.042(5) .
Co12 O16 2.048(5) .
Co12 O15 2.059(4) .
Co12 O29 2.273(16) 3_666
Co12 O31 2.286(17) .
Co12 S11 2.444(2) .
Co13 O17 2.069(5) .
Co13 O22 2.081(5) 3_666
Co13 O14 2.090(5) 3_666
Co13 O26 2.224(12) 3_666
Co13 O30 2.285(16) .
Co14 O13 2.062(4) .
Co14 O16 2.069(5) .
Co14 O20 2.071(5) .
Co14 O32 2.198(12) .
Co14 O25 2.207(13) .
Co15 O23 2.057(5) .
Co15 O19 2.067(5) .
Co15 O15 2.078(5) 3_666
Co15 O31 2.193(15) 3_666
Co15 O29 2.203(16) .
Co15 O27 2.270(12) .
Co15 O33 2.322(14) .
Co16 O24 2.077(4) .
Co16 O21 2.079(4) .
Co16 O18 2.091(5) .
Co16 O34 2.168(14) .
Co16 O28 2.206(15) .
S1 C1 1.785(7) .
S1 C33 1.785(7) .
C1 C2 1.378(10) .
C1 C6 1.382(10) .
C2 O1 1.344(8) .
C2 C3 1.438(9) .
C3 C4 1.391(10) .
C3 S2 1.774(8) .
C4 C5 1.350(11) .
C4 H4 0.9500 .
C5 C6 1.387(11) .
C5 C7 1.513(11) .
C6 H6 0.9500 .
C7 C10 1.512(14) .
C7 C9A 1.536(17) .
C7 C11A 1.550(16) .
C7 C9 1.557(14) .
C7 C8A 1.566(17) .
C7 C8 1.602(13) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10P 0.9800 .
C10 H10Q 0.9800 .
C10 H10R 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C11A H11J 0.9800 .
C11A H11K 0.9800 .
C11A H11L 0.9800 .
S2 C11 1.774(6) .
C11 C16 1.399(8) .
C11 C12 1.419(9) .
C12 O2 1.353(7) .
C12 C13 1.381(9) .
C13 C14 1.386(9) .
C13 S3 1.780(7) .
C14 C15 1.399(11) .
C14 H14 0.9500 .
C15 C16 1.382(10) .
C15 C17 1.553(10) .
C16 H16 0.9500 .
C17 C20 1.406(17) .
C17 C19 1.446(16) .
C17 C18 1.51(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
S3 C21 1.794(7) .
C21 C22 1.376(9) .
C21 C26 1.405(9) .
C22 O3 1.333(7) .
C22 C23 1.407(10) .
C23 C24 1.396(9) .
C23 S4 1.785(7) .
C24 C25 1.408(11) .
C24 H24 0.9500 .
C25 C26 1.392(11) .
C25 C27 1.516(9) .
C26 H26 0.9500 .
C27 C29 1.510(11) .
C27 C28 1.547(11) .
C27 C30 1.550(11) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
S4 C31 1.785(8) .
C31 C36 1.389(10) .
C31 C32 1.422(9) .
C32 O4 1.333(8) .
C32 C33 1.415(10) .
C33 C34 1.384(10) .
C34 C35 1.375(12) .
C34 H34 0.9500 .
C35 C36 1.390(13) .
C35 C37 1.557(12) .
C36 H36 0.9500 .
C37 C38 1.489(11) .
C37 C40 1.539(11) .
C37 C39 1.568(11) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
S5 C73 1.777(7) 3_666
S5 C41 1.799(6) .
C41 C46 1.378(9) .
C41 C42 1.388(9) .
C42 O5 1.344(7) .
C42 C43 1.404(8) .
C43 C44 1.406(9) .
C43 S6 1.773(6) .
C44 C45 1.380(10) .
C44 H44 0.9500 .
C45 C46 1.409(9) .
C45 C47 1.531(10) .
C46 H46 0.9500 .
C47 C50 1.480(14) .
C47 C48 1.483(16) .
C47 C49 1.505(19) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
S6 C51 1.788(7) .
C51 C52 1.391(9) .
C51 C56 1.408(9) .
C52 O6 1.335(7) .
C52 C53 1.389(9) .
C53 C54 1.363(10) .
C53 S7 1.799(7) .
C54 C55 1.423(11) .
C54 H54 0.9500 .
C55 C56 1.367(11) .
C55 C57 1.542(10) .
C56 H56 0.9500 .
C57 C60 1.447(14) .
C57 C58 1.499(14) .
C57 C59 1.523(15) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
S7 C61 1.783(7) 3_666
C61 C66 1.347(11) .
C61 C62 1.422(9) .
C61 S7 1.783(7) 3_666
C62 O7 1.346(8) .
C62 C63 1.396(9) .
O7 Co11 2.054(4) 3_666
C63 C64 1.385(10) .
C63 S8 1.793(7) .
C64 C65 1.366(11) .
C64 H64 0.9500 .
C65 C66 1.379(12) .
C65 C67 1.583(13) .
C66 H66 0.9500 .
C67 C70 1.489(14) .
C67 C68 1.510(14) .
C67 C69 1.555(16) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
S8 C71 1.775(7) .
C71 C76 1.393(9) .
C71 C72 1.424(9) .
C72 O8 1.350(8) .
C72 C73 1.411(9) .
O8 Co7 2.022(4) 3_666
C73 C74 1.398(9) .
C73 S5 1.777(7) 3_666
C74 C75 1.407(11) .
C74 H74 0.9500 .
C75 C76 1.350(11) .
C75 C77 1.515(11) .
C76 H76 0.9500 .
C77 C80A 1.472(14) .
C77 C78 1.483(15) .
C77 C80 1.559(16) .
C77 C79 1.565(16) .
C77 C78A 1.576(14) .
C77 C79A 1.612(14) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C78A H78D 0.9800 .
C78A H78E 0.9800 .
C78A H78F 0.9800 .
C79A H79D 0.9800 .
C79A H79E 0.9800 .
C79A H79F 0.9800 .
C80A H80D 0.9800 .
C80A H80E 0.9800 .
C80A H80F 0.9800 .
S9 C81 1.782(7) .
S9 C113 1.804(8) 3_666
S9 Co10 2.461(2) 3_666
C81 C86 1.403(10) .
C81 C82 1.410(10) .
C82 O9 1.340(8) .
C82 C83 1.401(9) .
O9 Co10 2.041(4) 3_666
C83 C84 1.390(10) .
C83 S10 1.778(7) .
C84 C85 1.389(11) .
C84 H84 0.9500 .
C85 C86 1.404(11) .
C85 C87 1.505(11) .
C86 H86 0.9500 .
C87 C89 1.498(14) .
C87 C90A 1.551(15) .
C87 C89A 1.552(16) .
C87 C88 1.558(14) .
C87 C90 1.566(15) .
C87 C88A 1.604(16) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C88A H88D 0.9800 .
C88A H88E 0.9800 .
C88A H88F 0.9800 .
C89A H89D 0.9800 .
C89A H89E 0.9800 .
C89A H89F 0.9800 .
C90A H90D 0.9800 .
C90A H90E 0.9800 .
C90A H90F 0.9800 .
S10 C91 1.770(8) .
C91 C92 1.379(9) .
C91 C96 1.439(10) .
C92 O10 1.363(8) .
C92 C93 1.397(10) .
C93 C94 1.441(10) .
C93 S11 1.775(8) .
C94 C95 1.371(14) .
C94 H94 0.9500 .
C95 C96 1.334(13) .
C95 C97 1.551(11) .
C96 H96 0.9500 .
C97 C98A 1.502(14) .
C97 C100 1.534(12) .
C97 C98 1.534(14) .
C97 C99A 1.562(14) .
C97 C99 1.578(15) .
C97 C10A 1.582(14) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C98A H98D 0.9800 .
C98A H98E 0.9800 .
C98A H98F 0.9800 .
C99A H99D 0.9800 .
C99A H99E 0.9800 .
C99A H99F 0.9800 .
C10A H10M 0.9800 .
C10A H10N 0.9800 .
C10A H10O 0.9800 .
S11 C101 1.783(8) 3_666
C101 C106 1.375(11) .
C101 C102 1.407(9) .
C101 S11 1.783(8) 3_666
C102 O11 1.368(8) .
C102 C103 1.394(10) .
O11 Co12 2.023(4) 3_666
C103 C104 1.369(10) .
C103 S12 1.794(7) .
C104 C105 1.378(12) .
C104 H104 0.9500 .
C105 C106 1.408(13) .
C105 C107 1.476(14) .
C106 H106 0.9500 .
C108 H10G 0.9800 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C109 H10J 0.9800 .
C109 H10K 0.9800 .
C109 H10L 0.9800 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
S12 C111 1.778(7) .
C111 C116 1.370(10) .
C111 C112 1.395(10) .
C112 O12 1.318(8) .
C112 C113 1.386(10) .
C113 C114 1.399(11) .
C113 S9 1.804(8) 3_666
C114 C115 1.381(12) .
C114 H114 0.9500 .
C115 C116 1.402(12) .
C115 C117 1.523(13) .
C116 H116 0.9500 .
C117 C119 1.457(14) .
C117 C120 1.529(15) .
C117 C118 1.662(16) .
C118 H11D 0.9800 .
C118 H11E 0.9800 .
C118 H11F 0.9800 .
C119 H11G 0.9800 .
C119 H11H 0.9800 .
C119 H11I 0.9800 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
O14 Co13 2.091(5) 3_666
O15 Co15 2.078(5) 3_666
O22 Co13 2.081(5) 3_666
C121 O26 1.225(13) .
C121 O25 1.286(13) .
C121 O27 1.307(13) .
O26 Co13 2.224(12) 3_666
C122 O28 1.223(16) .
C122 O29 1.235(18) .
C122 O31 1.279(17) 3_666
C122 O30 1.281(16) .
O28 O29 1.63(2) .
O29 O31 0.93(2) 3_666
O29 Co12 2.273(16) 3_666
O30 Co9 2.222(16) 3_666
O31 O29 0.93(2) 3_666
O31 C122 1.279(17) 3_666
O31 Co15 2.193(15) 3_666
C123 O33 1.248(14) .
C123 O32 1.289(14) 3_666
C123 O34 1.308(16) 3_666
O32 C123 1.289(14) 3_666
O34 C123 1.308(16) 3_666
S13 O35 1.487(7) .
S13 C125 1.736(12) .
S13 C124 1.744(13) .
C124 H12D 0.9800 .
C124 H12E 0.9800 .
C124 H12F 0.9800 .
C125 H12G 0.9800 .
C125 H12H 0.9800 .
C125 H12I 0.9800 .
S14 O36 1.503(8) .
S14 C127 1.69(2) .
S14 C126 1.708(15) .
C126 H12J 0.9800 .
C126 H12K 0.9800 .
C126 H12L 0.9800 .
C127 H12M 0.9800 .
C127 H12N 0.9800 .
C127 H12O 0.9800 .
N1 C130 1.17(5) .
N1 C129 1.366(19) .
N1 C128 1.390(15) .
C128 H12P 0.9800 .
C128 H12Q 0.9800 .
C128 H12R 0.9800 .
C129 H12S 0.9800 .
C129 H12T 0.9800 .
C129 H12U 0.9800 .
C130 O37 1.37(4) .
C130 H130 0.9500 .
N2 C133 1.454(18) .
N2 C131 1.513(15) .
N2 C132 1.550(15) .
C131 H13A 0.9800 .
C131 H13B 0.9800 .
C131 H13C 0.9800 .
C132 H13D 0.9800 .
C132 H13E 0.9800 .
C132 H13F 0.9800 .
C133 O38 1.216(17) .
C133 H133 0.9500 .
N3 C136 1.10(2) .
N3 C134 1.407(12) .
N3 C135 1.532(17) .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
C135 H13J 0.9800 .
C135 H13K 0.9800 .
C135 H13L 0.9800 .
C136 O39 1.318(17) .
C136 H136 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.445 0.000 -0.055 8793.2 392.6
2 0.825 0.128 0.300 11.5 2.7
3 0.325 0.372 0.800 11.5 1.2
4 0.675 0.628 0.200 11.5 -0.3
5 0.175 0.872 0.700 11.6 -1.0
