#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512063.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_4512063
loop_
_publ_author_name
'Park, In-Hyeok'
'Kim, Ja-Yeon'
'Kim, Kihwan'
'Lee, Shim Sung'
_publ_section_title
;
 Homonuclear and Heteronuclear Complexes of Calix[4]-bis-monothiacrown-5
 with Oligomer and Polymer Structures
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6012
_journal_paper_doi               10.1021/cg501194n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C380 H412 Cu12 K16 N28 O64 S44'
_chemical_formula_weight         9194.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.7063(5)
_cell_length_b                   26.8081(4)
_cell_length_c                   30.0316(5)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      2.18
_cell_volume                     22198.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            309427
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
Since the lattice solvent molecules in 5 are 
highly disordered, the contribution of solvent
electron density was removed
by the SQUEEZE routine in PLATON.
;
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2506
_refine_ls_number_reflns         43416
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0904P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                23781
_reflns_number_total             43416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501194n_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4512059--4512065.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4512063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24577(3) 0.42628(3) 0.98123(2) 0.0513(2) Uani 1 1 d . . .
Cu2 Cu 0.41941(2) 0.51905(2) 0.95222(2) 0.04087(17) Uani 1 1 d . . .
Cu3 Cu 0.22167(3) 0.43008(3) 1.14669(2) 0.0607(2) Uani 1 1 d . . .
Cu4 Cu 0.48143(4) 0.78239(3) 0.81101(4) 0.0982(4) Uani 1 1 d . . .
Cu5 Cu 0.04068(3) 0.82905(2) 0.81179(2) 0.0516(2) Uani 1 1 d . . .
Cu6 Cu 0.26166(4) 0.97158(4) 1.10665(5) 0.1036(4) Uani 1 1 d . . .
K1 K 0.25457(4) 0.31598(4) 0.82932(3) 0.0303(2) Uani 1 1 d . . .
K2 K 0.23595(4) 0.30631(4) 0.65911(3) 0.0318(3) Uani 1 1 d . . .
K3 K 0.49501(4) 0.57177(3) 0.80754(3) 0.0273(2) Uani 1 1 d . A .
K4 K 0.53636(4) 0.50342(4) 0.65915(3) 0.0369(3) Uani 1 1 d . A .
K5 K 0.06128(4) 0.61677(4) 0.79210(3) 0.0330(3) Uani 1 1 d . B .
K6 K -0.02611(4) 0.55165(4) 0.64718(4) 0.0396(3) Uani 1 1 d . B .
K7 K 0.21789(4) 0.84868(4) 0.63107(3) 0.0339(3) Uani 1 1 d . . .
K8 K 0.33267(4) 0.75635(4) 0.53899(3) 0.0338(3) Uani 1 1 d . . .
S1 S 0.24518(5) 0.35474(5) 0.93278(4) 0.0418(3) Uani 1 1 d . . .
S2 S 0.19761(6) 0.28599(6) 0.55522(5) 0.0493(4) Uani 1 1 d . . .
S3 S 0.44935(5) 0.57621(4) 0.90019(4) 0.0316(3) Uani 1 1 d . . .
S4 S 0.58754(13) 0.44300(12) 0.58385(11) 0.0577(13) Uani 0.494(5) 1 d P A 1
S4' S 0.52496(16) 0.48031(16) 0.55130(11) 0.0750(15) Uani 0.506(5) 1 d P A 2
S5 S 0.10664(5) 0.62595(5) 0.89732(5) 0.0458(4) Uani 1 1 d . . .
S7 S 0.16409(6) 0.92506(5) 0.69376(5) 0.0546(4) Uani 1 1 d . . .
S8 S 0.41352(6) 0.68416(6) 0.50380(6) 0.0631(5) Uani 1 1 d . . .
S9 S 0.24920(5) 0.49601(5) 0.93474(5) 0.0463(4) Uani 1 1 d . . .
S10 S 0.45701(5) 0.43957(5) 0.94012(4) 0.0425(3) Uani 1 1 d . . .
S11 S 0.31883(6) 0.42447(6) 1.02978(5) 0.0578(4) Uani 1 1 d . . .
S12 S 0.15267(6) 0.40827(7) 1.10235(5) 0.0676(5) Uani 1 1 d . . .
S13 S 0.23734(6) 0.46199(7) 1.29926(5) 0.0703(5) Uani 1 1 d . . .
S14 S 0.51486(6) 0.79565(5) 0.66148(6) 0.0582(4) Uani 1 1 d . . .
S15 S 0.31970(8) 0.77859(9) 0.83999(7) 0.0918(7) Uani 1 1 d . . .
S16 S 0.58011(9) 0.72447(11) 0.93516(9) 0.1112(9) Uani 1 1 d . . .
S17 S -0.01928(7) 0.85113(6) 0.66266(5) 0.0674(5) Uani 1 1 d . . .
S18 S -0.04973(7) 0.84309(8) 0.93525(5) 0.0735(5) Uani 1 1 d . . .
S19 S 0.19742(8) 0.78946(12) 0.87084(9) 0.1403(12) Uani 1 1 d . . .
S20 S 0.27075(7) 0.89583(10) 1.24538(9) 0.1125(9) Uani 1 1 d . . .
S21 S 0.36162(11) 1.08255(11) 1.04089(8) 0.1250(10) Uani 1 1 d . . .
O1 O 0.32491(11) 0.35453(10) 0.78562(10) 0.0269(7) Uani 1 1 d . . .
O2 O 0.33622(12) 0.34818(12) 0.87943(10) 0.0383(8) Uani 1 1 d . . .
O3 O 0.19377(14) 0.26325(14) 0.88032(11) 0.0514(10) Uani 1 1 d . . .
O4 O 0.17236(11) 0.27855(10) 0.78960(9) 0.0260(7) Uani 1 1 d . . .
O5 O 0.27883(11) 0.22900(10) 0.70589(10) 0.0292(7) Uani 1 1 d . . .
O6 O 0.27446(13) 0.23095(13) 0.61398(11) 0.0462(10) Uani 1 1 d . . .
O7 O 0.21439(13) 0.39118(13) 0.60372(10) 0.0435(9) Uani 1 1 d . . .
O8 O 0.19990(11) 0.38869(11) 0.69366(10) 0.0283(7) Uani 1 1 d . . .
O9 O 0.44647(11) 0.61054(11) 0.73408(9) 0.0302(8) Uani 1 1 d . . .
O10 O 0.41709(17) 0.63960(15) 0.81629(12) 0.0674(13) Uani 1 1 d . . .
O11 O 0.55041(13) 0.55136(12) 0.88892(10) 0.0401(9) Uani 1 1 d . . .
O12 O 0.56485(11) 0.50207(10) 0.81164(9) 0.0264(7) Uani 1 1 d . . .
O13 O 0.59011(12) 0.58027(11) 0.69379(10) 0.0341(8) Uani 1 1 d . A .
O14 O 0.5981(2) 0.55173(18) 0.60595(15) 0.0880(16) Uani 1 1 d . A .
O15 O 0.4923(2) 0.42035(19) 0.62030(16) 0.0997(19) Uani 1 1 d . A .
O16 O 0.46564(11) 0.45863(11) 0.69893(10) 0.0298(8) Uani 1 1 d . A .
O17 O -0.02372(11) 0.66049(11) 0.76258(11) 0.0334(8) Uani 1 1 d . . .
O18 O 0.02974(12) 0.69403(12) 0.83900(11) 0.0428(9) Uani 1 1 d . . .
O19 O 0.16009(12) 0.59985(11) 0.81309(10) 0.0376(8) Uani 1 1 d . . .
O20 O 0.10428(11) 0.54364(11) 0.75029(10) 0.0283(7) Uani 1 1 d . . .
O21 O 0.03722(12) 0.62752(11) 0.63846(10) 0.0355(8) Uani 1 1 d . B .
O22 O -0.0168(3) 0.5897(3) 0.56407(17) 0.156(3) Uani 1 1 d DU B .
O24 O -0.04804(12) 0.51017(11) 0.72354(11) 0.0368(8) Uani 1 1 d . B .
O25 O 0.21965(12) 0.88115(11) 0.54727(9) 0.0318(8) Uani 1 1 d . . .
O26 O 0.13963(16) 0.91331(15) 0.58841(13) 0.0647(12) Uani 1 1 d . . .
O27 O 0.20211(14) 0.82078(14) 0.71543(12) 0.0551(11) Uani 1 1 d . . .
O28 O 0.27275(12) 0.77544(11) 0.67338(9) 0.0322(8) Uani 1 1 d . . .
O29 O 0.36884(11) 0.83761(11) 0.58236(10) 0.0294(7) Uani 1 1 d . . .
O30 O 0.42132(14) 0.80155(13) 0.51278(13) 0.0526(10) Uani 1 1 d . . .
O31 O 0.30270(14) 0.67870(14) 0.48494(12) 0.0554(11) Uani 1 1 d . . .
O32 O 0.24213(12) 0.71979(11) 0.54159(10) 0.0351(8) Uani 1 1 d . . .
N1 N 0.35022(17) 0.51198(15) 0.94048(14) 0.0419(11) Uani 1 1 d . . .
N2 N 0.45423(17) 0.54403(15) 1.00800(13) 0.0377(10) Uani 1 1 d . . .
N3 N 0.27414(19) 0.43057(16) 1.10873(16) 0.0525(13) Uani 1 1 d . . .
N4 N 0.19425(18) 0.41774(19) 1.02060(17) 0.0579(13) Uani 1 1 d . . .
N5 N 0.22288(18) 0.44378(18) 1.20763(18) 0.0528(13) Uani 1 1 d . . .
N6 N 0.4952(2) 0.78684(18) 0.7498(2) 0.0775(18) Uani 1 1 d . . .
N7 N 0.4156(3) 0.7930(2) 0.8251(3) 0.102(2) Uani 1 1 d . . .
N8 N 0.5265(3) 0.7626(2) 0.8636(3) 0.083(2) Uani 1 1 d . . .
N9 N 0.01648(17) 0.83537(16) 0.75108(17) 0.0490(12) Uani 1 1 d . . .
N10 N 0.00118(18) 0.83685(17) 0.86055(17) 0.0524(13) Uani 1 1 d . . .
N11 N 0.1065(2) 0.8145(2) 0.83219(17) 0.0647(15) Uani 1 1 d . . .
N12 N 0.2614(2) 0.9473(3) 1.1556(4) 0.116(4) Uani 1 1 d . . .
N13 N 0.3104(2) 1.0124(3) 1.0853(2) 0.088(2) Uani 1 1 d . . .
N14 N 0.21141(12) 0.96918(12) 1.03843(10) 0.0124(8) Uani 1 1 d DU . .
C1 C 0.37098(17) 0.36389(19) 0.81107(15) 0.0346(12) Uani 1 1 d . . .
H1A H 0.3895 0.3886 0.7951 0.041 Uiso 1 1 calc R . .
H1B H 0.3900 0.3326 0.8139 0.041 Uiso 1 1 calc R . .
C2 C 0.36366(19) 0.38324(19) 0.85681(16) 0.0410(13) Uani 1 1 d . . .
H2A H 0.3955 0.3887 0.8741 0.049 Uiso 1 1 calc R . .
H2B H 0.3463 0.4156 0.8542 0.049 Uiso 1 1 calc R . .
C3 C 0.3417(2) 0.3564(2) 0.92680(16) 0.0464(14) Uani 1 1 d . . .
H3A H 0.3370 0.3922 0.9334 0.056 Uiso 1 1 calc R . .
H3B H 0.3747 0.3466 0.9395 0.056 Uiso 1 1 calc R . .
C4 C 0.3042(2) 0.3252(2) 0.94705(17) 0.0472(14) Uani 1 1 d . . .
H4A H 0.3115 0.3235 0.9799 0.057 Uiso 1 1 calc R . .
H4B H 0.3040 0.2909 0.9349 0.057 Uiso 1 1 calc R . .
C5 C 0.2031(2) 0.3095(2) 0.95194(17) 0.0487(15) Uani 1 1 d . . .
H5A H 0.2117 0.3034 0.9843 0.058 Uiso 1 1 calc R . .
H5B H 0.1700 0.3239 0.9483 0.058 Uiso 1 1 calc R . .
C6 C 0.2023(2) 0.2600(2) 0.92754(17) 0.0496(15) Uani 1 1 d . . .
H6A H 0.2337 0.2430 0.9352 0.060 Uiso 1 1 calc R . .
H6B H 0.1767 0.2388 0.9386 0.060 Uiso 1 1 calc R . .
C7 C 0.1476(2) 0.2774(2) 0.86393(17) 0.0519(16) Uani 1 1 d . . .
H7A H 0.1261 0.2990 0.8806 0.062 Uiso 1 1 calc R . .
C8 C 0.13557(18) 0.26111(19) 0.81715(15) 0.0359(12) Uani 1 1 d . . .
H8A H 0.1337 0.2242 0.8159 0.043 Uiso 1 1 calc R . .
H8B H 0.1035 0.2746 0.8055 0.043 Uiso 1 1 calc R . .
C9 C 0.16064(16) 0.26849(17) 0.74406(15) 0.0261(11) Uani 1 1 d U . .
C10 C 0.17504(16) 0.22291(16) 0.72701(15) 0.0279(11) Uani 1 1 d . . .
C11 C 0.16082(17) 0.21283(18) 0.68190(16) 0.0339(12) Uani 1 1 d . . .
H11A H 0.1662 0.1787 0.6698 0.041 Uiso 1 1 calc R . .
C12 C 0.13397(18) 0.2474(2) 0.65522(16) 0.0372(13) Uani 1 1 d . . .
H12A H 0.1177 0.2366 0.6256 0.045 Uiso 1 1 calc R . .
C13 C 0.12173(17) 0.29283(19) 0.67293(16) 0.0342(12) Uani 1 1 d . . .
H13A H 0.0974 0.3144 0.6552 0.041 Uiso 1 1 calc R . .
C14 C 0.13480(16) 0.30453(16) 0.71744(15) 0.0271(11) Uani 1 1 d . . .
C15 C 0.12022(17) 0.35357(17) 0.73691(16) 0.0319(11) Uani 1 1 d . . .
H15A H 0.0958 0.3468 0.7581 0.038 Uiso 1 1 calc R . .
H15B H 0.1044 0.3743 0.7124 0.038 Uiso 1 1 calc R . .
C16 C 0.16116(16) 0.38350(15) 0.76109(15) 0.0263(11) Uani 1 1 d . . .
C17 C 0.20096(17) 0.39929(16) 0.73923(16) 0.0281(11) Uani 1 1 d . . .
C18 C 0.24068(17) 0.42334(15) 0.76144(15) 0.0271(11) Uani 1 1 d . . .
C19 C 0.23792(19) 0.43507(16) 0.80621(16) 0.0333(12) Uani 1 1 d . . .
H19A H 0.2617 0.4596 0.8207 0.040 Uiso 1 1 calc R . .
C20 C 0.19808(19) 0.42330(17) 0.82784(16) 0.0335(12) Uani 1 1 d . . .
H20A H 0.1933 0.4402 0.8568 0.040 Uiso 1 1 calc R . .
C21 C 0.16007(18) 0.39690(16) 0.80558(15) 0.0311(11) Uani 1 1 d . . .
H21A H 0.1295 0.3921 0.8202 0.037 Uiso 1 1 calc R . .
C22 C 0.28502(17) 0.43748(16) 0.73858(16) 0.0323(12) Uani 1 1 d . . .
H22A H 0.2757 0.4637 0.7162 0.039 Uiso 1 1 calc R . .
H22B H 0.3094 0.4521 0.7612 0.039 Uiso 1 1 calc R . .
C23 C 0.30854(16) 0.39536(16) 0.71552(15) 0.0277(11) Uani 1 1 d . . .
C24 C 0.31273(18) 0.39661(18) 0.66962(16) 0.0346(12) Uani 1 1 d . . .
H24A H 0.3053 0.4283 0.6528 0.042 Uiso 1 1 calc R . .
C25 C 0.33546(18) 0.3583(2) 0.64917(16) 0.0369(13) Uani 1 1 d . . .
H25A H 0.3455 0.3639 0.6185 0.044 Uiso 1 1 calc R . .
C26 C 0.35392(17) 0.31722(18) 0.67357(16) 0.0341(12) Uani 1 1 d . . .
H26A H 0.3745 0.2926 0.6591 0.041 Uiso 1 1 calc R . .
C27 C 0.34942(16) 0.31344(17) 0.71911(15) 0.0291(11) Uani 1 1 d U . .
C28 C 0.36774(16) 0.26763(17) 0.74444(16) 0.0310(11) Uani 1 1 d . . .
H28A H 0.3967 0.2770 0.7646 0.037 Uiso 1 1 calc R . .
H28B H 0.3782 0.2431 0.7227 0.037 Uiso 1 1 calc R . .
C29 C 0.33174(17) 0.24237(16) 0.77216(16) 0.0295(11) Uani 1 1 d . . .
C30 C 0.28762(17) 0.22443(15) 0.75172(15) 0.0272(11) Uani 1 1 d . . .
C31 C 0.25267(18) 0.20203(16) 0.77656(17) 0.0314(12) Uani 1 1 d . . .
C32 C 0.2651(2) 0.19563(17) 0.82257(17) 0.0375(13) Uani 1 1 d . . .
H32A H 0.2443 0.1739 0.8399 0.045 Uiso 1 1 calc R . .
C33 C 0.3095(2) 0.21206(17) 0.84293(17) 0.0380(13) Uani 1 1 d . . .
H33A H 0.3206 0.2005 0.8739 0.046 Uiso 1 1 calc R . .
C34 C 0.34218(19) 0.23538(16) 0.81765(17) 0.0355(12) Uani 1 1 d . . .
H34A H 0.3756 0.2428 0.8317 0.043 Uiso 1 1 calc R . .
C35 C 0.2847(2) 0.18358(17) 0.68122(17) 0.0411(13) Uani 1 1 d . . .
H35A H 0.2530 0.1664 0.6757 0.049 Uiso 1 1 calc R . .
H35B H 0.3073 0.1610 0.6990 0.049 Uiso 1 1 calc R . .
C36 C 0.3038(2) 0.1949(2) 0.63797(17) 0.0474(15) Uani 1 1 d . . .
H36A H 0.3374 0.2077 0.6435 0.057 Uiso 1 1 calc R . .
H36B H 0.3045 0.1640 0.6200 0.057 Uiso 1 1 calc R . .
C37 C 0.2801(3) 0.2309(3) 0.56712(18) 0.069(2) Uani 1 1 d . . .
H37A H 0.2621 0.2025 0.5523 0.083 Uiso 1 1 calc R . .
H37B H 0.3148 0.2274 0.5624 0.083 Uiso 1 1 calc R . .
C38 C 0.2606(2) 0.2795(2) 0.54758(19) 0.0582(17) Uani 1 1 d . . .
H38A H 0.2649 0.2806 0.5153 0.070 Uiso 1 1 calc R . .
H38B H 0.2791 0.3076 0.5623 0.070 Uiso 1 1 calc R . .
C39 C 0.1847(2) 0.3476(2) 0.53328(17) 0.0551(16) Uani 1 1 d . . .
H39A H 0.1895 0.3476 0.5010 0.066 Uiso 1 1 calc R . .
H39B H 0.1501 0.3552 0.5359 0.066 Uiso 1 1 calc R . .
C40 C 0.2156(2) 0.3894(2) 0.55614(17) 0.0539(16) Uani 1 1 d . . .
H40A H 0.2496 0.3850 0.5495 0.065 Uiso 1 1 calc R . .
H40B H 0.2041 0.4218 0.5433 0.065 Uiso 1 1 calc R . .
C41 C 0.1724(2) 0.4123(2) 0.61854(16) 0.0436(14) Uani 1 1 d . . .
H41A H 0.1461 0.3872 0.6168 0.052 Uiso 1 1 calc R . .
H41B H 0.1614 0.4407 0.5990 0.052 Uiso 1 1 calc R . .
C42 C 0.18266(19) 0.42978(18) 0.66534(16) 0.0377(13) Uani 1 1 d . . .
H42A H 0.2075 0.4564 0.6667 0.045 Uiso 1 1 calc R . .
H42B H 0.1528 0.4438 0.6760 0.045 Uiso 1 1 calc R . .
C43 C 0.20454(18) 0.18492(17) 0.75491(17) 0.0349(12) Uani 1 1 d . . .
H43A H 0.1850 0.1731 0.7787 0.042 Uiso 1 1 calc R . .
H43B H 0.2101 0.1559 0.7356 0.042 Uiso 1 1 calc R . .
C44 C 0.32788(16) 0.35386(16) 0.73961(15) 0.0243(10) Uani 1 1 d . . .
C45 C 0.4070(2) 0.6446(2) 0.73802(16) 0.0476(15) Uani 1 1 d . . .
H45A H 0.4072 0.6704 0.7144 0.057 Uiso 1 1 calc R . .
H45B H 0.3760 0.6262 0.7330 0.057 Uiso 1 1 calc R . .
C46 C 0.4094(2) 0.6685(2) 0.78062(18) 0.0627(19) Uani 1 1 d . . .
H46A H 0.4357 0.6937 0.7819 0.075 Uiso 1 1 calc R . .
H46B H 0.3786 0.6867 0.7826 0.075 Uiso 1 1 calc R . .
C47 C 0.4162(2) 0.66498(19) 0.85883(15) 0.0467(15) Uani 1 1 d . . .
H47A H 0.3906 0.6909 0.8567 0.056 Uiso 1 1 calc R . .
H47B H 0.4478 0.6813 0.8674 0.056 Uiso 1 1 calc R . .
C48 C 0.40618(19) 0.62663(18) 0.89288(16) 0.0398(13) Uani 1 1 d . . .
H48A H 0.3737 0.6122 0.8843 0.048 Uiso 1 1 calc R . .
H48B H 0.4050 0.6435 0.9221 0.048 Uiso 1 1 calc R . .
C49 C 0.50244(18) 0.60876(18) 0.92618(16) 0.0353(12) Uani 1 1 d . . .
H49A H 0.5101 0.6374 0.9073 0.042 Uiso 1 1 calc R . .
H49B H 0.4956 0.6218 0.9558 0.042 Uiso 1 1 calc R . .
C50 C 0.54493(18) 0.57414(18) 0.93177(16) 0.0362(12) Uani 1 1 d . . .
H50A H 0.5747 0.5928 0.9424 0.043 Uiso 1 1 calc R . .
H50B H 0.5395 0.5481 0.9541 0.043 Uiso 1 1 calc R . .
C51 C 0.5844(2) 0.5131(2) 0.89008(17) 0.0484(15) Uani 1 1 d . . .
H51A H 0.5833 0.4943 0.9183 0.058 Uiso 1 1 calc R . .
H51B H 0.6171 0.5280 0.8904 0.058 Uiso 1 1 calc R . .
C52 C 0.5776(3) 0.4795(2) 0.85414(18) 0.069(2) Uani 1 1 d . . .
H52A H 0.5519 0.4556 0.8602 0.083 Uiso 1 1 calc R . .
H52B H 0.6080 0.4603 0.8527 0.083 Uiso 1 1 calc R . .
C53 C 0.58052(17) 0.47656(16) 0.77510(15) 0.0277(11) Uani 1 1 d . A .
C54 C 0.62049(18) 0.49560(16) 0.75564(15) 0.0298(11) Uani 1 1 d . . .
C55 C 0.63729(18) 0.46816(17) 0.72105(15) 0.0333(12) Uani 1 1 d . A .
H55A H 0.6693 0.4773 0.7106 0.040 Uiso 1 1 calc R . .
C56 C 0.61608(19) 0.42384(18) 0.70661(16) 0.0371(13) Uani 1 1 d . A .
H56A H 0.6336 0.4007 0.6877 0.044 Uiso 1 1 calc R . .
C57 C 0.57491(19) 0.40742(17) 0.72557(16) 0.0338(12) Uani 1 1 d . A .
H57A H 0.5621 0.3732 0.7180 0.041 Uiso 1 1 calc R . .
C58 C 0.55571(17) 0.43400(15) 0.75956(15) 0.0277(11) Uani 1 1 d . . .
C59 C 0.51099(19) 0.41572(17) 0.77874(17) 0.0363(12) Uani 1 1 d . A .
H59A H 0.5201 0.4057 0.8102 0.044 Uiso 1 1 calc R . .
H59B H 0.4994 0.3854 0.7621 0.044 Uiso 1 1 calc R . .
C60 C 0.46899(17) 0.45246(16) 0.77792(15) 0.0269(11) Uani 1 1 d . . .
C61 C 0.44748(18) 0.47258(17) 0.73852(15) 0.0303(12) Uani 1 1 d . A .
C62 C 0.40888(18) 0.50611(17) 0.73717(16) 0.0333(12) Uani 1 1 d . . .
C63 C 0.38930(17) 0.51669(17) 0.77709(16) 0.0322(12) Uani 1 1 d . A .
H63A H 0.3586 0.5364 0.7765 0.039 Uiso 1 1 calc R . .
C64 C 0.40841(18) 0.49497(18) 0.81657(17) 0.0344(12) Uani 1 1 d . . .
H64A H 0.3898 0.4966 0.8434 0.041 Uiso 1 1 calc R A .
C65 C 0.44848(18) 0.46455(17) 0.81741(17) 0.0341(12) Uani 1 1 d . A .
H65A H 0.4582 0.4447 0.8450 0.041 Uiso 1 1 calc R . .
C66 C 0.38757(18) 0.53042(19) 0.69392(15) 0.0376(12) Uani 1 1 d . A .
H66A H 0.3730 0.5041 0.6738 0.045 Uiso 1 1 calc R . .
H66B H 0.3612 0.5532 0.7008 0.045 Uiso 1 1 calc R . .
C67 C 0.42352(19) 0.55966(18) 0.66927(15) 0.0353(12) Uani 1 1 d . . .
C68 C 0.4281(2) 0.5502(2) 0.62386(16) 0.0404(13) Uani 1 1 d . A .
H68A H 0.4036 0.5286 0.6064 0.048 Uiso 1 1 calc R . .
C69 C 0.4609(2) 0.5767(2) 0.60178(18) 0.0497(16) Uani 1 1 d . A .
H69A H 0.4586 0.5753 0.5684 0.060 Uiso 1 1 calc R . .
C70 C 0.4908(2) 0.6112(2) 0.62367(17) 0.0421(14) Uani 1 1 d . A .
H70A H 0.5106 0.6334 0.6058 0.050 Uiso 1 1 calc R . .
C71 C 0.4878(2) 0.62218(17) 0.66881(16) 0.0360(13) Uani 1 1 d . . .
C72 C 0.5202(2) 0.66111(17) 0.69294(17) 0.0408(14) Uani 1 1 d . A .
H72A H 0.5417 0.6748 0.6715 0.049 Uiso 1 1 calc R . .
H72B H 0.4994 0.6888 0.7016 0.049 Uiso 1 1 calc R . .
C73 C 0.55148(18) 0.64428(17) 0.73417(16) 0.0323(12) Uani 1 1 d . . .
C74 C 0.58419(18) 0.60520(16) 0.73376(16) 0.0317(12) Uani 1 1 d . A .
C75 C 0.61141(17) 0.58835(16) 0.77227(16) 0.0304(11) Uani 1 1 d . . .
C76 C 0.60649(18) 0.61380(18) 0.81232(16) 0.0341(12) Uani 1 1 d . A .
H76A H 0.6295 0.6061 0.8392 0.041 Uiso 1 1 calc R . .
C77 C 0.57593(18) 0.65415(18) 0.81339(18) 0.0367(13) Uani 1 1 d . . .
H77A H 0.5794 0.6771 0.8397 0.044 Uiso 1 1 calc R A .
C78 C 0.54779(19) 0.66892(17) 0.77445(18) 0.0380(13) Uani 1 1 d . A .
H78A H 0.5305 0.7017 0.7741 0.046 Uiso 1 1 calc R . .
C79 C 0.6241(3) 0.6035(2) 0.6673(2) 0.073(2) Uani 1 1 d . . .
H79A H 0.6540 0.6117 0.6867 0.088 Uiso 1 1 calc R A .
H79B H 0.6101 0.6350 0.6547 0.088 Uiso 1 1 calc R . .
C80 C 0.6361(2) 0.5710(3) 0.6309(2) 0.067(2) Uani 1 1 d . A .
H80A H 0.6558 0.5902 0.6112 0.080 Uiso 1 1 calc R . .
H80B H 0.6564 0.5432 0.6438 0.080 Uiso 1 1 calc R . .
C81 C 0.6007(9) 0.5405(5) 0.5614(6) 0.082(6) Uani 0.494(5) 1 d PDU A 1
H81A H 0.6260 0.5612 0.5494 0.098 Uiso 0.494(5) 1 calc PR A 1
H81B H 0.5692 0.5479 0.5441 0.098 Uiso 0.494(5) 1 calc PR A 1
C82 C 0.6126(7) 0.4870(5) 0.5568(5) 0.075(5) Uani 0.494(5) 1 d PDU A 1
H82A H 0.6480 0.4839 0.5645 0.090 Uiso 0.494(5) 1 calc PR A 1
H82B H 0.6063 0.4789 0.5246 0.090 Uiso 0.494(5) 1 calc PR A 1
C81' C 0.6197(6) 0.5191(9) 0.5705(6) 0.069(5) Uani 0.506(5) 1 d PDU A 2
H81C H 0.6432 0.5383 0.5546 0.083 Uiso 0.506(5) 1 calc PR A 2
H81D H 0.6361 0.4894 0.5845 0.083 Uiso 0.506(5) 1 calc PR A 2
C82' C 0.5764(8) 0.5044(8) 0.5393(6) 0.132(8) Uani 0.506(5) 1 d PDU A 2
H82C H 0.5891 0.4807 0.5180 0.159 Uiso 0.506(5) 1 calc PR A 2
H82D H 0.5673 0.5348 0.5218 0.159 Uiso 0.506(5) 1 calc PR A 2
C83 C 0.5321(5) 0.4272(4) 0.5553(4) 0.156(5) Uani 1 1 d U . .
H83A H 0.5131 0.4579 0.5480 0.187 Uiso 0.494(5) 1 calc PR A 1
H83B H 0.5377 0.4105 0.5269 0.187 Uiso 0.494(5) 1 calc PR A 1
H83C H 0.5285 0.4137 0.5245 0.187 Uiso 0.506(5) 1 d PR A 2
H83D H 0.5666 0.4224 0.5667 0.187 Uiso 0.506(5) 1 d PR A 2
C84 C 0.5050(4) 0.3947(4) 0.5815(3) 0.140(4) Uani 1 1 d U A .
H84A H 0.4753 0.3834 0.5633 0.168 Uiso 1 1 calc R . .
H84B H 0.5248 0.3649 0.5906 0.168 Uiso 1 1 calc R . .
C85 C 0.4589(3) 0.3974(3) 0.6409(2) 0.076(2) Uani 1 1 d . . .
H85A H 0.4727 0.3650 0.6515 0.091 Uiso 1 1 calc R A .
H85B H 0.4316 0.3899 0.6181 0.091 Uiso 1 1 calc R . .
C86 C 0.4396(3) 0.4192(3) 0.6762(2) 0.093(3) Uani 1 1 d U A .
H86A H 0.4348 0.3928 0.6984 0.111 Uiso 1 1 calc R . .
H86B H 0.4070 0.4320 0.6653 0.111 Uiso 1 1 calc R . .
C87 C 0.64458(17) 0.54402(17) 0.77178(18) 0.0379(13) Uani 1 1 d . A .
H87A H 0.6603 0.5388 0.8025 0.045 Uiso 1 1 calc R . .
H87B H 0.6705 0.5519 0.7524 0.045 Uiso 1 1 calc R . .
C88 C 0.45231(19) 0.59716(18) 0.68993(15) 0.0320(12) Uani 1 1 d . A .
C89 C -0.03592(19) 0.70745(18) 0.78314(18) 0.0426(14) Uani 1 1 d . . .
H89A H -0.0713 0.7133 0.7781 0.051 Uiso 1 1 calc R . .
H89B H -0.0192 0.7354 0.7695 0.051 Uiso 1 1 calc R . .
C90 C -0.02056(18) 0.70496(19) 0.83198(17) 0.0399(13) Uani 1 1 d . . .
H90A H -0.0272 0.7373 0.8462 0.048 Uiso 1 1 calc R . .
H90B H -0.0393 0.6787 0.8459 0.048 Uiso 1 1 calc R . .
C91 C 0.0505(2) 0.7088(2) 0.88263(17) 0.0451(14) Uani 1 1 d . . .
H91A H 0.0327 0.6929 0.9059 0.054 Uiso 1 1 calc R . .
H91B H 0.0483 0.7454 0.8860 0.054 Uiso 1 1 calc R . .
C92 C 0.1023(2) 0.69285(18) 0.88776(18) 0.0449(14) Uani 1 1 d . . .
H92A H 0.1198 0.7107 0.9133 0.054 Uiso 1 1 calc R . .
H92B H 0.1176 0.7015 0.8604 0.054 Uiso 1 1 calc R . .
C93 C 0.1698(2) 0.6146(2) 0.89405(18) 0.0496(15) Uani 1 1 d . . .
H93A H 0.1885 0.6358 0.9165 0.060 Uiso 1 1 calc R . .
H93B H 0.1767 0.5794 0.9025 0.060 Uiso 1 1 calc R . .
C94 C 0.1884(2) 0.6240(2) 0.84898(19) 0.0501(15) Uani 1 1 d . . .
H94A H 0.1885 0.6603 0.8432 0.060 Uiso 1 1 calc R . .
H94B H 0.2223 0.6120 0.8499 0.060 Uiso 1 1 calc R . .
C95 C 0.16530(19) 0.54721(16) 0.81273(16) 0.0369(13) Uani 1 1 d . . .
H95A H 0.1431 0.5317 0.8326 0.044 Uiso 1 1 calc R . .
H95B H 0.1990 0.5378 0.8236 0.044 Uiso 1 1 calc R . .
C96 C 0.15347(18) 0.52943(17) 0.76565(16) 0.0346(12) Uani 1 1 d . . .
H96A H 0.1763 0.5444 0.7460 0.041 Uiso 1 1 calc R . .
H96B H 0.1568 0.4927 0.7644 0.041 Uiso 1 1 calc R . .
C97 C 0.08710(16) 0.52038(16) 0.71041(15) 0.0259(11) Uani 1 1 d . B .
C98 C 0.10000(17) 0.53909(16) 0.66949(15) 0.0279(11) Uani 1 1 d . . .
C99 C 0.08352(18) 0.51250(18) 0.63124(17) 0.0365(13) Uani 1 1 d . B .
H99A H 0.0969 0.5210 0.6024 0.044 Uiso 1 1 calc R . .
C100 C 0.05561(19) 0.47024(18) 0.63302(17) 0.0361(12) Uani 1 1 d . B .
H10A H 0.0515 0.4474 0.6066 0.043 Uiso 1 1 calc R . .
C101 C 0.04167(18) 0.45457(17) 0.67379(17) 0.0356(12) Uani 1 1 d . B .
H10B H 0.0258 0.4212 0.6756 0.043 Uiso 1 1 calc R . .
C102 C 0.05681(17) 0.47956(16) 0.71324(15) 0.0287(11) Uani 1 1 d . . .
C103 C 0.04173(19) 0.46074(17) 0.75740(16) 0.0379(13) Uani 1 1 d . B .
H10C H 0.0491 0.4279 0.7678 0.045 Uiso 1 1 calc R . .
C104 C 0.01413(19) 0.49720(17) 0.78409(17) 0.0342(12) Uani 1 1 d . . .
C105 C -0.02781(19) 0.52165(17) 0.76647(17) 0.0346(12) Uani 1 1 d . B .
C106 C -0.05144(18) 0.55828(17) 0.79059(17) 0.0325(12) Uani 1 1 d . . .
C107 C -0.0336(2) 0.56591(19) 0.83471(19) 0.0426(14) Uani 1 1 d . B .
H10D H -0.0529 0.5868 0.8542 0.051 Uiso 1 1 calc R . .
C108 C 0.0060(2) 0.5394(2) 0.85431(19) 0.0474(15) Uani 1 1 d . . .
H10E H 0.0137 0.5400 0.8876 0.057 Uiso 1 1 calc R B .
C109 C 0.0301(2) 0.50645(17) 0.82881(17) 0.0390(13) Uani 1 1 d . B .
H10F H 0.0558 0.4845 0.8441 0.047 Uiso 1 1 calc R . .
C110 C -0.0953(2) 0.58661(19) 0.76964(19) 0.0477(15) Uani 1 1 d . B .
H11B H -0.1225 0.5628 0.7640 0.057 Uiso 1 1 calc R . .
H11C H -0.1048 0.6113 0.7917 0.057 Uiso 1 1 calc R . .
C111 C -0.08900(18) 0.61357(18) 0.72657(17) 0.0356(12) Uani 1 1 d . . .
C112 C -0.12013(19) 0.6039(2) 0.6882(2) 0.0464(14) Uani 1 1 d . B .
H11D H -0.1500 0.5836 0.6908 0.056 Uiso 1 1 calc R . .
C113 C -0.1147(2) 0.6282(2) 0.6484(2) 0.0489(15) Uani 1 1 d . B .
H11E H -0.1417 0.6273 0.6237 0.059 Uiso 1 1 calc R . .
C114 C -0.0773(2) 0.66123(19) 0.64603(18) 0.0422(14) Uani 1 1 d . B .
H11F H -0.0769 0.6823 0.6186 0.051 Uiso 1 1 calc R . .
C115 C -0.04523(18) 0.67278(17) 0.68338(18) 0.0361(12) Uani 1 1 d . . .
C116 C -0.00523(18) 0.71020(17) 0.67973(17) 0.0375(13) Uani 1 1 d . B .
H11G H -0.0118 0.7397 0.6981 0.045 Uiso 1 1 calc R . .
H11H H -0.0065 0.7214 0.6482 0.045 Uiso 1 1 calc R . .
C117 C 0.04581(18) 0.69203(17) 0.69412(16) 0.0326(12) Uani 1 1 d . . .
C118 C 0.06512(18) 0.65086(17) 0.67365(16) 0.0314(12) Uani 1 1 d . B .
C119 C 0.11011(18) 0.63157(17) 0.68803(15) 0.0297(11) Uani 1 1 d . . .
C120 C 0.13808(18) 0.65592(17) 0.72280(16) 0.0334(12) Uani 1 1 d . B .
H12B H 0.1732 0.6471 0.7290 0.040 Uiso 1 1 calc R . .
C121 C 0.12069(19) 0.69783(17) 0.74285(17) 0.0377(13) Uani 1 1 d . . .
H12C H 0.1438 0.7204 0.7609 0.045 Uiso 1 1 calc R B .
C122 C 0.07423(19) 0.71478(17) 0.72819(17) 0.0362(12) Uani 1 1 d . B .
H12D H 0.0639 0.7481 0.7389 0.043 Uiso 1 1 calc R . .
C123 C 0.0419(3) 0.6489(2) 0.59477(18) 0.0624(18) Uani 1 1 d . . .
H12E H 0.0301 0.6838 0.5942 0.075 Uiso 1 1 calc R B .
H12F H 0.0765 0.6493 0.5892 0.075 Uiso 1 1 calc R . .
C124 C 0.0151(3) 0.6214(3) 0.5604(2) 0.089(3) Uani 1 1 d . B .
H12G H -0.0002 0.6468 0.5397 0.106 Uiso 1 1 calc R . .
H12H H 0.0397 0.6046 0.5440 0.106 Uiso 1 1 calc R . .
C126 C -0.0731(4) 0.5412(4) 0.5199(3) 0.173(5) Uani 1 1 d DU . .
H12K H -0.0584 0.5334 0.4920 0.208 Uiso 0.371(5) 1 calc PR B 1
H12L H -0.1087 0.5407 0.5125 0.208 Uiso 0.371(5) 1 calc PR B 1
H12M H -0.0737 0.5092 0.5034 0.208 Uiso 0.629(5) 1 d PR B 2
H12N H -0.0907 0.5656 0.4996 0.208 Uiso 0.629(5) 1 d PR B 2
C129 C -0.1072(3) 0.4571(3) 0.6817(2) 0.083(2) Uani 1 1 d D . .
H12S H -0.1329 0.4828 0.6768 0.099 Uiso 0.371(5) 1 calc PR B 1
H12T H -0.1230 0.4240 0.6828 0.099 Uiso 0.371(5) 1 calc PR B 1
H12U H -0.1097 0.4204 0.6781 0.099 Uiso 0.629(5) 1 d PR B 2
H12V H -0.1402 0.4692 0.6858 0.099 Uiso 0.629(5) 1 d PR B 2
C130 C -0.0788(2) 0.4662(2) 0.7219(2) 0.0665(19) Uani 1 1 d . B .
H13B H -0.0579 0.4368 0.7289 0.080 Uiso 1 1 calc R . .
H13C H -0.1007 0.4692 0.7459 0.080 Uiso 1 1 calc R . .
C131 C 0.12950(18) 0.58549(17) 0.66572(16) 0.0341(12) Uani 1 1 d . B .
H13D H 0.1312 0.5929 0.6336 0.041 Uiso 1 1 calc R . .
H13E H 0.1630 0.5790 0.6792 0.041 Uiso 1 1 calc R . .
C132 C -0.05284(17) 0.64919(17) 0.72348(17) 0.0331(12) Uani 1 1 d . B .
C133 C 0.1879(2) 0.9205(2) 0.52840(17) 0.0465(14) Uani 1 1 d . . .
H13F H 0.1623 0.9061 0.5069 0.056 Uiso 1 1 calc R . .
H13G H 0.2068 0.9446 0.5121 0.056 Uiso 1 1 calc R . .
C134 C 0.1655(2) 0.9464(2) 0.5650(2) 0.0550(16) Uani 1 1 d . . .
H13H H 0.1911 0.9622 0.5856 0.066 Uiso 1 1 calc R . .
H13I H 0.1435 0.9730 0.5521 0.066 Uiso 1 1 calc R . .
C135 C 0.1042(3) 0.9351(3) 0.6142(2) 0.084(2) Uani 1 1 d . . .
H13J H 0.0814 0.9084 0.6213 0.101 Uiso 1 1 calc R . .
H13Q H 0.0853 0.9596 0.5949 0.101 Uiso 1 1 calc R . .
C136 C 0.1210(3) 0.9598(3) 0.6556(2) 0.077(2) Uani 1 1 d . . .
H13K H 0.0924 0.9680 0.6716 0.092 Uiso 1 1 calc R . .
H13L H 0.1363 0.9918 0.6482 0.092 Uiso 1 1 calc R . .
C137 C 0.1304(2) 0.8700(2) 0.70314(19) 0.0537(16) Uani 1 1 d . . .
H13M H 0.0999 0.8793 0.7158 0.064 Uiso 1 1 calc R . .
H13R H 0.1217 0.8529 0.6743 0.064 Uiso 1 1 calc R . .
C138 C 0.1587(2) 0.8353(2) 0.7345(2) 0.0645(10) Uani 1 1 d U . .
H13N H 0.1672 0.8520 0.7636 0.077 Uiso 1 1 calc R . .
H13O H 0.1390 0.8055 0.7396 0.077 Uiso 1 1 calc R . .
C139 C 0.2286(2) 0.7840(2) 0.73723(19) 0.0574(17) Uani 1 1 d . . .
H13P H 0.2081 0.7537 0.7370 0.069 Uiso 1 1 calc R . .
H13S H 0.2359 0.7942 0.7688 0.069 Uiso 1 1 calc R . .
C140 C 0.2727(3) 0.7707(3) 0.72039(19) 0.081(2) Uani 1 1 d . . .
H14A H 0.2805 0.7358 0.7289 0.097 Uiso 1 1 calc R . .
H14E H 0.2989 0.7920 0.7350 0.097 Uiso 1 1 calc R . .
C141 C 0.30623(17) 0.74522(16) 0.65410(15) 0.0279(11) Uani 1 1 d . . .
C142 C 0.35389(18) 0.76113(17) 0.65477(14) 0.0298(11) Uani 1 1 d . . .
C143 C 0.38656(18) 0.72789(18) 0.63780(15) 0.0316(12) Uani 1 1 d . . .
H14B H 0.4221 0.7345 0.6440 0.038 Uiso 1 1 calc R . .
C144 C 0.3716(2) 0.68201(18) 0.61978(16) 0.0370(13) Uani 1 1 d . . .
H14C H 0.3963 0.6560 0.6146 0.044 Uiso 1 1 calc R . .
C145 C 0.32345(19) 0.66887(18) 0.61857(15) 0.0346(12) Uani 1 1 d . . .
H14D H 0.3135 0.6343 0.6093 0.042 Uiso 1 1 calc R . .
C146 C 0.28981(18) 0.70017(17) 0.63486(15) 0.0319(12) Uani 1 1 d . . .
C147 C 0.23656(19) 0.68515(18) 0.63132(18) 0.0415(13) Uani 1 1 d . . .
H14F H 0.2331 0.6530 0.6151 0.050 Uiso 1 1 calc R . .
H14G H 0.2274 0.6794 0.6619 0.050 Uiso 1 1 calc R . .
C148 C 0.20061(18) 0.72195(17) 0.60808(17) 0.0339(12) Uani 1 1 d . . .
C149 C 0.20555(18) 0.73904(17) 0.56547(16) 0.0326(12) Uani 1 1 d . . .
C150 C 0.17529(18) 0.77557(17) 0.54485(15) 0.0318(12) Uani 1 1 d . . .
C151 C 0.13625(19) 0.79146(18) 0.56727(17) 0.0398(13) Uani 1 1 d . . .
H15C H 0.1099 0.8114 0.5505 0.048 Uiso 1 1 calc R . .
C152 C 0.12834(19) 0.77214(18) 0.60820(17) 0.0362(12) Uani 1 1 d . . .
H15D H 0.0967 0.7784 0.6207 0.043 Uiso 1 1 calc R . .
C153 C 0.16085(19) 0.73903(17) 0.62925(17) 0.0366(12) Uani 1 1 d . . .
H15E H 0.1536 0.7234 0.6581 0.044 Uiso 1 1 calc R . .
C154 C 0.18133(19) 0.79526(19) 0.49835(15) 0.0385(13) Uani 1 1 d . . .
H15F H 0.1758 0.7673 0.4769 0.046 Uiso 1 1 calc R . .
H15G H 0.1557 0.8204 0.4906 0.046 Uiso 1 1 calc R . .
C155 C 0.22992(18) 0.81876(17) 0.49174(15) 0.0303(11) Uani 1 1 d . . .
C156 C 0.25732(19) 0.80054(18) 0.45852(15) 0.0357(12) Uani 1 1 d . . .
H15H H 0.2418 0.7770 0.4355 0.043 Uiso 1 1 calc R . .
C157 C 0.3011(2) 0.82217(18) 0.45142(16) 0.0378(13) Uani 1 1 d . . .
H15I H 0.3159 0.8151 0.4230 0.045 Uiso 1 1 calc R . .
C158 C 0.31886(19) 0.86098(18) 0.47848(16) 0.0382(13) Uani 1 1 d . . .
H15J H 0.3485 0.8790 0.4707 0.046 Uiso 1 1 calc R . .
C159 C 0.29320(18) 0.88038(17) 0.51181(14) 0.0301(11) Uani 1 1 d . . .
C160 C 0.31410(19) 0.92184(17) 0.54176(15) 0.0367(12) Uani 1 1 d . . .
H16A H 0.2935 0.9518 0.5364 0.044 Uiso 1 1 calc R . .
H16B H 0.3467 0.9302 0.5332 0.044 Uiso 1 1 calc R . .
C161 C 0.31831(17) 0.90987(17) 0.59132(15) 0.0294(11) Uani 1 1 d . . .
C162 C 0.34435(17) 0.86853(16) 0.61008(15) 0.0274(11) Uani 1 1 d . . .
C163 C 0.34562(17) 0.85616(17) 0.65499(15) 0.0292(11) Uani 1 1 d . . .
C164 C 0.32269(18) 0.88839(18) 0.68256(16) 0.0341(12) Uani 1 1 d . . .
H16C H 0.3288 0.8843 0.7157 0.041 Uiso 1 1 calc R . .
C165 C 0.29839(18) 0.93064(18) 0.66560(16) 0.0352(12) Uani 1 1 d . . .
H16D H 0.2897 0.9573 0.6867 0.042 Uiso 1 1 calc R . .
C166 C 0.29618(18) 0.94116(18) 0.61996(16) 0.0358(12) Uani 1 1 d . . .
H16E H 0.2837 0.9743 0.6088 0.043 Uiso 1 1 calc R . .
C167 C 0.41627(18) 0.85570(18) 0.57456(19) 0.0426(13) Uani 1 1 d . . .
H16F H 0.4338 0.8664 0.6033 0.051 Uiso 1 1 calc R . .
H16G H 0.4129 0.8850 0.5544 0.051 Uiso 1 1 calc R . .
C168 C 0.4447(2) 0.8159(2) 0.55387(19) 0.0516(15) Uani 1 1 d . . .
H16H H 0.4775 0.8286 0.5497 0.062 Uiso 1 1 calc R . .
H16K H 0.4483 0.7867 0.5741 0.062 Uiso 1 1 calc R . .
C169 C 0.4516(3) 0.7759(2) 0.4848(2) 0.0645(10) Uani 1 1 d U . .
H16I H 0.4355 0.7765 0.4539 0.077 Uiso 1 1 calc R . .
H16J H 0.4822 0.7950 0.4847 0.077 Uiso 1 1 calc R . .
C170 C 0.4637(3) 0.7257(2) 0.4957(3) 0.083(2) Uani 1 1 d . . .
H17A H 0.4862 0.7256 0.5234 0.100 Uiso 1 1 calc R . .
H17B H 0.4816 0.7118 0.4715 0.100 Uiso 1 1 calc R . .
C171 C 0.3772(3) 0.6850(2) 0.4523(2) 0.073(2) Uani 1 1 d . . .
H17C H 0.3690 0.7200 0.4441 0.088 Uiso 1 1 calc R . .
H17D H 0.3958 0.6709 0.4288 0.088 Uiso 1 1 calc R . .
C172 C 0.3325(2) 0.6565(2) 0.4541(2) 0.0645(10) Uani 1 1 d U . .
H17E H 0.3145 0.6554 0.4239 0.077 Uiso 1 1 calc R . .
H17F H 0.3405 0.6219 0.4635 0.077 Uiso 1 1 calc R . .
C173 C 0.2620(3) 0.6542(3) 0.4934(3) 0.088(3) Uani 1 1 d . . .
H17G H 0.2453 0.6437 0.4643 0.106 Uiso 1 1 calc R . .
H17H H 0.2722 0.6234 0.5099 0.106 Uiso 1 1 calc R . .
C174 C 0.2292(3) 0.6762(3) 0.5159(3) 0.093(3) Uani 1 1 d . . .
H17J H 0.2175 0.6511 0.5365 0.112 Uiso 1 1 calc R . .
H17K H 0.2014 0.6850 0.4941 0.112 Uiso 1 1 calc R . .
C175 C 0.37198(18) 0.81094(17) 0.67379(15) 0.0335(12) Uani 1 1 d . . .
H17I H 0.3700 0.8104 0.7065 0.040 Uiso 1 1 calc R . .
H17L H 0.4066 0.8143 0.6688 0.040 Uiso 1 1 calc R . .
C176 C 0.24784(18) 0.86025(17) 0.51646(14) 0.0300(11) Uani 1 1 d . . .
C177 C 0.3090(2) 0.50517(18) 0.93813(16) 0.0367(12) Uani 1 1 d . . .
C178 C 0.5096(2) 0.44883(17) 0.97002(15) 0.0329(12) Uani 1 1 d . . .
C179 C 0.2923(2) 0.42773(18) 1.07569(19) 0.0381(13) Uani 1 1 d . . .
C180 C 0.1770(2) 0.4131(2) 1.0538(2) 0.0539(16) Uani 1 1 d . . .
C181 C 0.2285(2) 0.4519(2) 1.2454(2) 0.0508(15) Uani 1 1 d . . .
C182 C 0.5034(2) 0.7905(2) 0.7132(3) 0.0516(17) Uani 1 1 d . . .
C183 C 0.3753(3) 0.7872(2) 0.8300(2) 0.071(2) Uani 1 1 d . . .
C184 C 0.5499(3) 0.7465(3) 0.8948(4) 0.076(3) Uani 1 1 d . . .
C185 C 0.0016(2) 0.84161(18) 0.7140(2) 0.0426(14) Uani 1 1 d . . .
C186 C -0.0193(2) 0.83991(19) 0.8916(2) 0.0445(14) Uani 1 1 d . . .
C187 C 0.1431(3) 0.8054(2) 0.8485(2) 0.0627(18) Uani 1 1 d . . .
C188 C 0.2659(2) 0.9275(3) 1.1934(3) 0.063(2) Uani 1 1 d . . .
C189 C 0.3329(3) 1.0406(3) 1.0665(3) 0.078(2) Uani 1 1 d . . .
O23 O -0.0770(5) 0.4583(5) 0.6461(4) 0.048(4) Uani 0.371(5) 1 d PDU B 1
C128 C -0.1001(7) 0.4371(5) 0.6022(5) 0.049(4) Uani 0.371(5) 1 d PDU B 1
H12O H -0.0760 0.4150 0.5899 0.059 Uiso 0.371(5) 1 calc PR B 1
H12P H -0.1277 0.4158 0.6089 0.059 Uiso 0.371(5) 1 calc PR B 1
C127 C -0.1180(4) 0.4725(7) 0.5668(6) 0.0645(10) Uani 0.371(5) 1 d PDU B 1
H12Q H -0.1377 0.4998 0.5777 0.077 Uiso 0.371(5) 1 calc PR B 1
H12R H -0.1354 0.4561 0.5404 0.077 Uiso 0.371(5) 1 calc PR B 1
C125 C -0.0594(7) 0.5925(5) 0.5324(8) 0.138(11) Uani 0.371(5) 1 d PDU B 1
H12I H -0.0524 0.6117 0.5057 0.166 Uiso 0.371(5) 1 calc PR B 1
H12J H -0.0862 0.6092 0.5462 0.166 Uiso 0.371(5) 1 calc PR B 1
S6 S -0.0582(2) 0.4911(3) 0.5581(2) 0.122(3) Uani 0.371(5) 1 d PD B 1
O23' O -0.0953(4) 0.4771(4) 0.6416(3) 0.101(4) Uani 0.629(5) 1 d PDU B 2
C228 C -0.1297(6) 0.4609(6) 0.6051(5) 0.113(5) Uani 0.629(5) 1 d PDU B 2
H22C H -0.1573 0.4844 0.5998 0.135 Uiso 0.629(5) 1 calc PR B 2
H22D H -0.1421 0.4270 0.6101 0.135 Uiso 0.629(5) 1 calc PR B 2
C227 C -0.0981(12) 0.4620(13) 0.5680(10) 0.280(17) Uani 0.629(5) 1 d PDU B 2
H22G H -0.1110 0.4428 0.5414 0.336 Uiso 0.629(5) 1 calc PR B 2
H22H H -0.0639 0.4531 0.5773 0.336 Uiso 0.629(5) 1 calc PR B 2
C225 C -0.0237(5) 0.5582(5) 0.5243(3) 0.119(7) Uani 0.629(5) 1 d PD B 2
H22E H -0.0170 0.5775 0.4975 0.143 Uiso 0.629(5) 1 calc PR B 2
H22F H -0.0012 0.5294 0.5274 0.143 Uiso 0.629(5) 1 calc PR B 2
S6' S -0.10941(13) 0.53334(12) 0.56266(10) 0.0850(14) Uani 0.629(5) 1 d PDU B 2
C190 C 0.1882(4) 0.9518(4) 1.0557(4) 0.134(3) Uani 1 1 d U . .
S22 S 0.1334(2) 0.9123(3) 1.0416(2) 0.363(4) Uani 1 1 d DU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N4 Cu1 S9 121.96(16) .
N4 Cu1 S11 104.79(15) .
S9 Cu1 S11 107.47(6) .
N4 Cu1 S1 108.09(15) .
S9 Cu1 S1 105.90(5) .
S11 Cu1 S1 108.03(6) .
N1 Cu2 N2 125.87(18) .
N1 Cu2 S3 110.26(13) .
N2 Cu2 S3 99.52(13) .
N1 Cu2 S10 108.81(13) .
N2 Cu2 S10 104.23(13) .
S3 Cu2 S10 106.53(5) .
N5 Cu3 N3 129.5(2) .
N5 Cu3 S12 123.62(16) .
N3 Cu3 S12 106.93(15) .
N6 Cu4 N7 118.8(3) .
N6 Cu4 N8 127.6(3) .
N7 Cu4 N8 113.4(3) .
N9 Cu5 N11 124.5(2) .
N9 Cu5 N10 123.4(2) .
N11 Cu5 N10 112.0(2) .
N12 Cu6 N13 127.5(3) .
N12 Cu6 N14 136.6(2) .
N13 Cu6 N14 95.8(2) .
N12 Cu6 C190 113.6(4) .
N13 Cu6 C190 118.9(4) .
N14 Cu6 C190 23.2(3) .
O4 K1 O1 124.12(9) .
O4 K1 O2 172.84(10) .
O1 K1 O2 62.76(9) .
O4 K1 O3 61.03(10) .
O1 K1 O3 169.68(11) .
O2 K1 O3 111.85(10) .
O4 K1 C33 96.01(12) .
O1 K1 C33 92.26(12) .
O2 K1 C33 81.16(12) .
O3 K1 C33 77.95(13) .
O4 K1 C32 71.08(12) .
O1 K1 C32 106.27(11) .
O2 K1 C32 105.89(12) .
O3 K1 C32 65.87(12) .
C33 K1 C32 24.93(13) .
O4 K1 C20 86.46(11) .
O1 K1 C20 91.39(11) .
O2 K1 C20 95.67(12) .
O3 K1 C20 98.05(13) .
C33 K1 C20 173.41(13) .
C32 K1 C20 156.65(14) .
O4 K1 C19 100.08(11) .
O1 K1 C19 67.27(11) .
O2 K1 C19 84.32(12) .
O3 K1 C19 122.07(13) .
C33 K1 C19 158.80(14) .
C32 K1 C19 164.25(13) .
C20 K1 C19 24.12(12) .
O4 K1 C34 108.19(11) .
O1 K1 C34 67.64(11) .
O2 K1 C34 71.75(11) .
O3 K1 C34 102.61(12) .
C33 K1 C34 24.66(12) .
C32 K1 C34 43.12(13) .
C20 K1 C34 158.66(13) .
C19 K1 C34 134.72(13) .
O4 K1 S1 113.34(7) .
O1 K1 S1 118.01(7) .
O2 K1 S1 61.37(7) .
O3 K1 S1 62.20(8) .
C33 K1 S1 103.59(10) .
C32 K1 S1 112.72(10) .
C20 K1 S1 69.84(9) .
C19 K1 S1 82.60(9) .
C34 K1 S1 115.62(10) .
O4 K1 C7 44.63(11) .
O1 K1 C7 166.33(12) .
O2 K1 C7 128.91(11) .
O3 K1 C7 23.10(12) .
C33 K1 C7 96.59(15) .
C32 K1 C7 78.66(14) .
C20 K1 C7 80.86(14) .
C19 K1 C7 104.55(14) .
C34 K1 C7 120.48(14) .
S1 K1 C7 69.94(10) .
O4 K1 C21 62.73(11) .
O1 K1 C21 103.50(11) .
O2 K1 C21 119.34(11) .
O3 K1 C21 86.81(12) .
C33 K1 C21 158.21(14) .
C32 K1 C21 133.52(13) .
C20 K1 C21 23.75(11) .
C19 K1 C21 41.59(12) .
C34 K1 C21 161.93(12) .
S1 K1 C21 82.38(8) .
C7 K1 C21 65.40(13) .
O8 K2 O6 171.91(11) .
O8 K2 O5 126.26(9) .
O6 K2 O5 61.01(10) .
O8 K2 O7 60.13(9) .
O6 K2 O7 111.95(11) .
O5 K2 O7 165.85(11) .
O8 K2 C25 92.01(12) .
O6 K2 C25 83.72(13) .
O5 K2 C25 92.57(12) .
O7 K2 C25 74.00(13) .
O8 K2 C24 67.00(12) .
O6 K2 C24 108.72(13) .
O5 K2 C24 105.81(11) .
O7 K2 C24 63.56(12) .
C25 K2 C24 25.05(12) .
O8 K2 C12 93.39(12) .
O6 K2 C12 90.19(13) .
O5 K2 C12 88.98(12) .
O7 K2 C12 103.72(13) .
C25 K2 C12 172.01(13) .
C24 K2 C12 159.93(14) .
O8 K2 S2 114.36(8) .
O6 K2 S2 60.08(8) .
O5 K2 S2 117.11(7) .
O7 K2 S2 62.73(8) .
C25 K2 S2 101.04(10) .
C24 K2 S2 111.83(9) .
C12 K2 S2 71.34(9) .
O8 K2 C13 68.72(11) .
O6 K2 C13 114.64(12) .
O5 K2 C13 103.37(11) .
O7 K2 C13 90.72(12) .
C25 K2 C13 159.88(14) .
C24 K2 C13 135.51(13) .
C12 K2 C13 24.67(12) .
S2 K2 C13 82.71(9) .
O8 K2 C26 106.34(11) .
O6 K2 C26 72.26(12) .
O5 K2 C26 67.54(11) .
O7 K2 C26 98.96(12) .
C25 K2 C26 25.03(12) .
C24 K2 C26 43.67(13) .
C12 K2 C26 155.34(14) .
S2 K2 C26 111.83(9) .
C13 K2 C26 165.05(12) .
O8 K2 C11 105.87(11) .
O6 K2 C11 80.13(12) .
O5 K2 C11 64.81(11) .
O7 K2 C11 127.91(12) .
C25 K2 C11 156.63(14) .
C24 K2 C11 162.74(12) .
C12 K2 C11 24.22(12) .
S2 K2 C11 85.41(9) .
C13 K2 C11 42.55(12) .
C26 K2 C11 132.00(13) .
O8 K2 C14 57.40(10) .
O6 K2 C14 128.58(11) .
O5 K2 C14 93.60(10) .
O7 K2 C14 100.00(11) .
C25 K2 C14 145.29(12) .
C24 K2 C14 121.54(12) .
C12 K2 C14 42.24(11) .
S2 K2 C14 106.31(9) .
C13 K2 C14 23.64(11) .
C26 K2 C14 141.81(12) .
C11 K2 C14 48.52(11) .
O9 K3 O12 127.54(9) .
O9 K3 O11 168.37(10) .
O12 K3 O11 59.65(9) .
O9 K3 O10 60.37(9) .
O12 K3 O10 170.98(10) .
O11 K3 O10 113.42(10) .
O9 K3 C77 94.08(13) .
O12 K3 C77 88.83(12) .
O11 K3 C77 76.24(13) .
O10 K3 C77 95.12(14) .
O9 K3 S3 119.81(8) .
O12 K3 S3 109.51(7) .
O11 K3 S3 58.31(7) .
O10 K3 S3 61.61(7) .
C77 K3 S3 105.60(10) .
O9 K3 C65 104.62(12) .
O12 K3 C65 70.31(12) .
O11 K3 C65 86.25(12) .
O10 K3 C65 104.49(14) .
C77 K3 C65 157.75(14) .
S3 K3 C65 75.60(9) .
O9 K3 C78 68.61(12) .
O12 K3 C78 103.41(12) .
O11 K3 C78 101.65(13) .
O10 K3 C78 83.27(13) .
C77 K3 C78 25.48(13) .
S3 K3 C78 118.50(10) .
C65 K3 C78 165.88(13) .
O9 K3 C64 89.97(12) .
O12 K3 C64 95.25(12) .
O11 K3 C64 98.71(12) .
O10 K3 C64 79.72(14) .
C77 K3 C64 170.81(13) .
S3 K3 C64 65.27(9) .
C65 K3 C64 24.94(12) .
C78 K3 C64 157.41(14) .
O9 K3 C76 107.30(11) .
O12 K3 C76 64.23(11) .
O11 K3 C76 66.23(12) .
O10 K3 C76 119.67(13) .
C77 K3 C76 24.64(12) .
S3 K3 C76 113.85(9) .
C65 K3 C76 134.14(13) .
C78 K3 C76 43.51(13) .
C64 K3 C76 158.53(13) .
O9 K3 C63 65.71(11) .
O12 K3 C63 108.35(11) .
O11 K3 C63 122.93(12) .
O10 K3 C63 69.80(13) .
C77 K3 C63 158.77(14) .
S3 K3 C63 80.88(9) .
C65 K3 C63 43.07(13) .
C78 K3 C63 133.97(14) .
C64 K3 C63 24.31(12) .
C76 K3 C63 164.78(12) .
O9 K3 C60 94.22(10) .
O12 K3 C60 59.15(11) .
O11 K3 C60 97.40(11) .
O10 K3 C60 118.92(13) .
C77 K3 C60 144.42(12) .
S3 K3 C60 99.99(8) .
C65 K3 C60 24.46(11) .
C78 K3 C60 141.50(12) .
C64 K3 C60 43.06(12) .
C76 K3 C60 120.84(12) .
C63 K3 C60 49.32(12) .
O16 K4 O13 124.90(10) .
O16 K4 O15 60.73(11) .
O13 K4 O15 172.72(13) .
O16 K4 O14 170.49(15) .
O13 K4 O14 61.05(12) .
O15 K4 O14 114.08(14) .
O16 K4 S4 118.67(10) .
O13 K4 S4 113.04(10) .
O15 K4 S4 60.13(12) .
O14 K4 S4 59.44(12) .
O16 K4 C69 92.70(14) .
O13 K4 C69 92.57(14) .
O15 K4 C69 91.67(18) .
O14 K4 C69 79.20(17) .
S4 K4 C69 103.72(12) .
O16 K4 S4' 110.61(11) .
O13 K4 S4' 121.47(11) .
O15 K4 S4' 55.37(13) .
O14 K4 S4' 61.62(13) .
S4 K4 S4' 38.62(9) .
C69 K4 S4' 66.11(12) .
O16 K4 C70 105.32(12) .
O13 K4 C70 68.46(13) .
O15 K4 C70 115.76(18) .
O14 K4 C70 69.02(15) .
S4 K4 C70 113.31(11) .
C69 K4 C70 24.14(13) .
S4' K4 C70 81.34(12) .
O16 K4 C56 90.31(12) .
O13 K4 C56 90.37(12) .
O15 K4 C56 84.83(16) .
O14 K4 C56 97.26(16) .
S4 K4 C56 69.84(11) .
C69 K4 C56 173.55(13) .
S4' K4 C56 107.48(11) .
C70 K4 C56 158.34(15) .
O16 K4 C68 68.57(12) .
O13 K4 C68 106.38(12) .
O15 K4 C68 79.67(16) .
O14 K4 C68 103.20(16) .
S4 K4 C68 114.28(11) .
C69 K4 C68 24.13(13) .
S4' K4 C68 76.14(11) .
C70 K4 C68 42.29(14) .
C56 K4 C68 158.05(14) .
O16 K4 C55 103.54(11) .
O13 K4 C55 66.42(11) .
O15 K4 C55 108.69(16) .
O14 K4 C55 85.56(16) .
S4 K4 C55 81.15(11) .
C69 K4 C55 158.33(15) .
S4' K4 C55 119.35(11) .
C70 K4 C55 134.67(14) .
C56 K4 C55 23.95(11) .
C68 K4 C55 164.51(12) .
O16 K4 C57 66.18(11) .
O13 K4 C57 103.00(11) .
O15 K4 C57 74.55(16) .
O14 K4 C57 121.38(16) .
S4 K4 C57 84.01(11) .
C69 K4 C57 158.42(15) .
S4' K4 C57 115.77(11) .
C70 K4 C57 162.45(13) .
C56 K4 C57 24.16(12) .
C68 K4 C57 134.49(14) .
C55 K4 C57 41.73(12) .
O20 K5 O18 172.42(11) .
O20 K5 O17 125.38(10) .
O18 K5 O17 61.41(10) .
O20 K5 O19 60.86(9) .
O18 K5 O19 111.62(10) .
O17 K5 O19 161.96(10) .
O20 K5 C121 90.45(11) .
O18 K5 C121 85.82(12) .
O17 K5 C121 91.45(12) .
O19 K5 C121 70.99(12) .
O20 K5 C108 93.36(12) .
O18 K5 C108 89.69(13) .
O17 K5 C108 91.18(14) .
O19 K5 C108 105.79(14) .
C121 K5 C108 172.93(15) .
O20 K5 C120 65.85(11) .
O18 K5 C120 110.37(12) .
O17 K5 C120 104.55(11) .
O19 K5 C120 60.85(11) .
C121 K5 C120 24.62(12) .
C108 K5 C120 158.67(14) .
O20 K5 S5 111.11(8) .
O18 K5 S5 63.53(8) .
O17 K5 S5 121.38(8) .
O19 K5 S5 61.38(7) .
C121 K5 S5 103.25(10) .
C108 K5 S5 69.82(11) .
C120 K5 S5 111.93(10) .
O20 K5 C122 103.44(11) .
O18 K5 C122 75.60(12) .
O17 K5 C122 66.67(11) .
O19 K5 C122 95.79(12) .
C121 K5 C122 24.81(12) .
C108 K5 C122 157.29(15) .
C120 K5 C122 42.52(12) .
S5 K5 C122 116.51(10) .
O20 K5 C109 69.08(11) .
O18 K5 C109 113.86(12) .
O17 K5 C109 104.47(12) .
O19 K5 C109 93.57(12) .
C121 K5 C109 158.88(14) .
C108 K5 C109 24.29(13) .
C120 K5 C109 134.73(13) .
S5 K5 C109 80.46(10) .
C122 K5 C109 163.00(14) .
O20 K5 C107 106.61(11) .
O18 K5 C107 78.76(12) .
O17 K5 C107 66.89(13) .
O19 K5 C107 129.97(13) .
C121 K5 C107 157.56(14) .
C108 K5 C107 24.30(13) .
C120 K5 C107 163.41(14) .
S5 K5 C107 84.44(11) .
C122 K5 C107 133.34(14) .
C109 K5 C107 42.41(14) .
O20 K5 C95 44.09(10) .
O18 K5 C95 129.13(11) .
O17 K5 C95 169.45(11) .
O19 K5 C95 23.49(10) .
C121 K5 C95 89.51(13) .
C108 K5 C95 89.10(14) .
C120 K5 C95 72.80(12) .
S5 K5 C95 68.50(9) .
C122 K5 C95 113.60(13) .
C109 K5 C95 72.32(13) .
C107 K5 C95 112.87(14) .
O24 K6 O21 126.73(11) .
O24 K6 O22 171.67(18) .
O21 K6 O22 60.81(15) .
O24 K6 O23' 62.34(19) .
O21 K6 O23' 170.75(19) .
O22 K6 O23' 110.0(2) .
O24 K6 O23 59.6(2) .
O21 K6 O23 166.6(2) .
O22 K6 O23 113.9(3) .
O23' K6 O23 14.5(3) .
O24 K6 S6 116.18(18) .
O21 K6 S6 115.54(18) .
O22 K6 S6 57.7(2) .
O23' K6 S6 56.3(3) .
O23 K6 S6 56.6(3) .
O24 K6 C100 93.08(12) .
O21 K6 C100 91.47(12) .
O22 K6 C100 90.1(2) .
O23' K6 C100 89.7(3) .
O23 K6 C100 75.9(3) .
S6 K6 C100 71.55(15) .
O24 K6 C113 91.01(14) .
O21 K6 C113 91.38(13) .
O22 K6 C113 85.0(2) .
O23' K6 C113 86.3(3) .
O23 K6 C113 100.6(3) .
S6 K6 C113 100.70(16) .
C100 K6 C113 172.22(14) .
O24 K6 C114 104.40(12) .
O21 K6 C114 66.96(13) .
O22 K6 C114 74.6(2) .
O23' K6 C114 110.6(3) .
O23 K6 C114 125.0(3) .
S6 K6 C114 111.44(16) .
C100 K6 C114 157.63(15) .
C113 K6 C114 24.45(13) .
O24 K6 C101 68.39(11) .
O21 K6 C101 105.02(12) .
O22 K6 C101 114.7(2) .
O23' K6 C101 79.5(3) .
O23 K6 C101 65.0(3) .
S6 K6 C101 84.58(16) .
C100 K6 C101 24.71(12) .
C113 K6 C101 158.73(15) .
C114 K6 C101 163.84(14) .
O24 K6 C99 106.44(12) .
O21 K6 C99 67.09(12) .
O22 K6 C99 79.3(2) .
O23' K6 C99 113.9(3) .
O23 K6 C99 100.3(3) .
S6 K6 C99 84.31(15) .
C100 K6 C99 24.40(12) .
C113 K6 C99 157.64(15) .
C114 K6 C99 133.79(14) .
C101 K6 C99 42.64(12) .
O24 K6 S6' 113.46(11) .
O21 K6 S6' 116.58(10) .
O22 K6 S6' 58.25(16) .
O23' K6 S6' 54.31(18) .
O23 K6 S6' 63.6(3) .
S6 K6 S6' 32.78(13) .
C100 K6 S6' 104.30(11) .
C113 K6 S6' 67.97(12) .
C114 K6 S6' 81.67(11) .
C101 K6 S6' 114.38(11) .
C99 K6 S6' 115.27(11) .
O25 K7 O27 171.35(12) .
O25 K7 O28 127.95(10) .
O27 K7 O28 59.98(10) .
O25 K7 O26 58.83(10) .
O27 K7 O26 112.68(11) .
O28 K7 O26 167.03(12) .
O25 K7 C151 70.71(12) .
O27 K7 C151 104.87(14) .
O28 K7 C151 105.23(12) .
O26 K7 C151 65.09(13) .
O25 K7 C165 90.28(11) .
O27 K7 C165 93.28(13) .
O28 K7 C165 90.26(12) .
O26 K7 C165 101.17(13) .
C151 K7 C165 160.34(13) .
O25 K7 C152 95.23(12) .
O27 K7 C152 80.41(13) .
O28 K7 C152 91.32(12) .
O26 K7 C152 76.49(13) .
C151 K7 C152 24.55(12) .
C165 K7 C152 171.61(13) .
O25 K7 S7 113.19(8) .
O27 K7 S7 60.48(8) .
O28 K7 S7 116.89(7) .
O26 K7 S7 61.54(8) .
C151 K7 S7 108.14(11) .
C165 K7 S7 74.11(10) .
C152 K7 S7 97.86(10) .
O25 K7 C164 103.77(11) .
O27 K7 C164 82.41(12) .
O28 K7 C164 65.91(11) .
O26 K7 C164 125.53(13) .
C151 K7 C164 164.26(13) .
C165 K7 C164 24.40(12) .
C152 K7 C164 156.34(13) .
S7 K7 C164 87.60(9) .
O25 K7 C166 65.82(11) .
O27 K7 C166 117.64(13) .
O28 K7 C166 104.15(12) .
O26 K7 C166 88.71(13) .
C151 K7 C166 136.36(13) .
C165 K7 C166 24.48(11) .
C152 K7 C166 160.41(13) .
S7 K7 C166 85.94(9) .
C164 K7 C166 42.41(12) .
O25 K7 C153 108.94(12) .
O27 K7 C153 69.72(13) .
O28 K7 C153 67.28(11) .
O26 K7 C153 100.52(13) .
C151 K7 C153 42.57(13) .
C165 K7 C153 156.40(13) .
C152 K7 C153 24.06(12) .
S7 K7 C153 108.78(10) .
C164 K7 C153 132.85(13) .
C166 K7 C153 165.04(13) .
O25 K7 C150 60.14(11) .
O27 K7 C150 118.70(12) .
O28 K7 C150 94.40(11) .
O26 K7 C150 79.74(12) .
C151 K7 C150 24.35(12) .
C165 K7 C150 145.29(12) .
C152 K7 C150 42.72(12) .
S7 K7 C150 131.89(10) .
C164 K7 C150 140.13(13) .
C166 K7 C150 122.58(12) .
C153 K7 C150 49.06(12) .
O29 K8 O32 125.76(10) .
O29 K8 O31 171.75(11) .
O32 K8 O31 60.63(11) .
O29 K8 O30 60.59(10) .
O32 K8 O30 165.44(11) .
O31 K8 O30 111.90(11) .
O29 K8 C157 90.58(11) .
O32 K8 C157 92.52(12) .
O31 K8 C157 83.65(13) .
O30 K8 C157 73.74(13) .
O29 K8 S8 114.17(8) .
O32 K8 S8 118.02(8) .
O31 K8 S8 61.63(9) .
O30 K8 S8 61.90(8) .
C157 K8 S8 101.76(10) .
O29 K8 C144 93.15(12) .
O32 K8 C144 89.81(12) .
O31 K8 C144 92.05(13) .
O30 K8 C144 103.33(13) .
C157 K8 C144 173.31(13) .
S8 K8 C144 71.63(10) .
O29 K8 C156 104.28(11) .
O32 K8 C156 67.92(12) .
O31 K8 C156 72.52(13) .
O30 K8 C156 98.29(13) .
C157 K8 C156 24.60(12) .
S8 K8 C156 113.04(10) .
C144 K8 C156 157.02(14) .
O29 K8 C143 68.54(11) .
O32 K8 C143 103.35(11) .
O31 K8 C143 116.58(13) .
O30 K8 C143 91.16(12) .
C157 K8 C143 158.60(13) .
S8 K8 C143 83.54(9) .
C144 K8 C143 24.62(12) .
C156 K8 C143 163.32(13) .
O29 K8 C158 66.41(11) .
O32 K8 C158 105.25(12) .
O31 K8 C158 107.81(13) .
O30 K8 C158 63.84(12) .
C157 K8 C158 24.20(12) .
S8 K8 C158 111.87(10) .
C144 K8 C158 159.15(14) .
C156 K8 C158 42.35(13) .
C143 K8 C158 134.82(13) .
O29 K8 C145 105.73(11) .
O32 K8 C145 65.94(12) .
O31 K8 C145 81.42(12) .
O30 K8 C145 127.17(13) .
C157 K8 C145 157.91(14) .
S8 K8 C145 85.31(9) .
C144 K8 C145 23.89(12) .
C156 K8 C145 133.65(14) .
C143 K8 C145 42.00(12) .
C158 K8 C145 162.73(13) .
O29 K8 C142 57.66(10) .
O32 K8 C142 92.90(11) .
O31 K8 C142 129.63(12) .
O30 K8 C142 101.00(12) .
C157 K8 C142 143.56(12) .
S8 K8 C142 107.24(9) .
C144 K8 C142 42.42(12) .
C156 K8 C142 139.71(12) .
C143 K8 C142 23.74(11) .
C158 K8 C142 120.83(12) .
C145 K8 C142 48.21(12) .
C5 S1 C4 102.9(3) .
C5 S1 Cu1 107.89(19) .
C4 S1 Cu1 104.52(19) .
C5 S1 K1 101.53(18) .
C4 S1 K1 86.17(17) .
Cu1 S1 K1 145.20(6) .
C38 S2 C39 101.7(3) .
C38 S2 K2 84.74(19) .
C39 S2 K2 103.43(19) .
C48 S3 C49 101.0(2) .
C48 S3 Cu2 106.91(17) .
C49 S3 Cu2 110.15(17) .
C48 S3 K3 103.79(16) .
C49 S3 K3 91.09(16) .
Cu2 S3 K3 137.94(5) .
C82 S4 C83 109.3(8) .
C82 S4 K4 103.0(5) .
C83 S4 K4 92.3(3) .
C83 S4' C82' 107.0(10) .
C83 S4' K4 96.0(4) .
C82' S4' K4 98.1(6) .
C93 S5 C92 102.1(3) .
C93 S5 K5 102.58(17) .
C92 S5 K5 84.77(17) .
C137 S7 C136 101.6(3) .
C137 S7 K7 81.20(18) .
C136 S7 K7 105.5(2) .
C171 S8 C170 104.7(3) .
C171 S8 K8 85.7(2) .
C170 S8 K8 104.1(2) .
C177 S9 Cu1 100.33(18) .
C178 S10 Cu2 98.97(17) .
C179 S11 Cu1 95.2(2) .
C180 S12 Cu3 95.9(2) .
C44 O1 C1 113.1(3) .
C44 O1 K1 127.0(2) .
C1 O1 K1 117.3(2) .
C2 O2 C3 111.2(4) .
C2 O2 K1 113.5(3) .
C3 O2 K1 126.7(3) .
C7 O3 C6 115.5(4) .
C7 O3 K1 104.8(3) .
C6 O3 K1 122.3(3) .
C9 O4 C8 112.7(3) .
C9 O4 K1 128.1(2) .
C8 O4 K1 118.9(2) .
C30 O5 C35 114.8(3) .
C30 O5 K2 127.6(2) .
C35 O5 K2 116.4(3) .
C36 O6 C37 112.8(4) .
C36 O6 K2 119.3(3) .
C37 O6 K2 125.4(3) .
C41 O7 C40 115.5(4) .
C41 O7 K2 105.6(3) .
C40 O7 K2 122.1(3) .
C17 O8 C42 113.3(3) .
C17 O8 K2 125.2(2) .
C42 O8 K2 121.1(2) .
C88 O9 C45 113.6(3) .
C88 O9 K3 125.9(2) .
C45 O9 K3 120.2(2) .
C46 O10 C47 115.0(4) .
C46 O10 K3 111.2(3) .
C47 O10 K3 117.3(3) .
C51 O11 C50 114.8(4) .
C51 O11 K3 118.4(3) .
C50 O11 K3 126.6(3) .
C53 O12 C52 115.2(3) .
C53 O12 K3 125.6(2) .
C52 O12 K3 116.8(3) .
C74 O13 C79 114.1(4) .
C74 O13 K4 126.2(2) .
C79 O13 K4 119.1(3) .
C80 O14 C81 121.0(10) .
C80 O14 C81' 105.6(8) .
C81 O14 C81' 31.5(8) .
C80 O14 K4 110.8(3) .
C81 O14 K4 123.4(8) .
C81' O14 K4 115.8(8) .
C85 O15 C84 113.6(6) .
C85 O15 K4 119.0(3) .
C84 O15 K4 127.0(5) .
C61 O16 C86 113.8(4) .
C61 O16 K4 127.2(2) .
C86 O16 K4 118.7(3) .
C132 O17 C89 114.0(3) .
C132 O17 K5 126.7(2) .
C89 O17 K5 117.8(3) .
C90 O18 C91 112.2(4) .
C90 O18 K5 116.4(3) .
C91 O18 K5 124.6(3) .
C95 O19 C94 114.1(4) .
C95 O19 K5 105.0(3) .
C94 O19 K5 123.6(3) .
C97 O20 C96 112.8(3) .
C97 O20 K5 127.1(2) .
C96 O20 K5 119.6(2) .
C118 O21 C123 114.6(4) .
C118 O21 K6 125.3(2) .
C123 O21 K6 119.9(3) .
C124 O22 C125 116.8(10) .
C124 O22 C225 111.3(8) .
C125 O22 C225 57.2(11) .
C124 O22 K6 118.0(4) .
C125 O22 K6 118.4(12) .
C225 O22 K6 121.0(6) .
C105 O24 C130 113.1(4) .
C105 O24 K6 126.8(3) .
C130 O24 K6 119.4(3) .
C176 O25 C133 113.1(3) .
C176 O25 K7 124.2(2) .
C133 O25 K7 122.6(3) .
C134 O26 C135 115.6(5) .
C134 O26 K7 101.7(3) .
C135 O26 K7 121.0(3) .
C139 O27 C138 116.0(4) .
C139 O27 K7 121.4(3) .
C138 O27 K7 120.9(3) .
C141 O28 C140 115.2(4) .
C141 O28 K7 126.0(2) .
C140 O28 K7 118.3(3) .
C162 O29 C167 113.7(3) .
C162 O29 K8 126.2(3) .
C167 O29 K8 119.8(3) .
C168 O30 C169 114.1(5) .
C168 O30 K8 101.9(3) .
C169 O30 K8 121.4(3) .
C173 O31 C172 117.8(4) .
C173 O31 K8 118.1(3) .
C172 O31 K8 122.9(3) .
C149 O32 C174 115.1(4) .
C149 O32 K8 127.1(3) .
C174 O32 K8 117.8(3) .
C177 N1 Cu2 172.2(4) .
C178 N2 Cu2 149.8(4) 3_667
C179 N3 Cu3 156.9(5) .
C180 N4 Cu1 157.6(5) .
C181 N5 Cu3 173.3(5) .
C182 N6 Cu4 178.6(5) .
C183 N7 Cu4 163.0(7) .
C184 N8 Cu4 172.8(7) .
C185 N9 Cu5 176.9(4) .
C186 N10 Cu5 174.6(5) .
C187 N11 Cu5 172.4(5) .
C188 N12 Cu6 173.9(7) .
C189 N13 Cu6 166.7(7) .
C190 N14 Cu6 85.1(7) .
O1 C1 C2 110.6(4) .
O2 C2 C1 109.6(4) .
O2 C3 C4 107.7(4) .
C3 C4 S1 107.5(4) .
C6 C5 S1 114.3(4) .
O3 C6 C5 115.0(4) .
O3 C7 C8 111.8(5) .
O3 C7 K1 52.1(2) .
C8 C7 K1 85.5(3) .
O4 C8 C7 110.0(4) .
C10 C9 O4 118.6(4) .
C10 C9 C14 122.7(4) .
O4 C9 C14 118.7(4) .
C9 C10 C11 117.4(4) .
C9 C10 C43 123.1(4) .
C11 C10 C43 119.6(4) .
C12 C11 C10 120.8(4) .
C12 C11 K2 72.2(3) .
C10 C11 K2 86.1(3) .
C13 C12 C11 120.1(5) .
C13 C12 K2 78.6(3) .
C11 C12 K2 83.6(3) .
C12 C13 C14 121.3(5) .
C12 C13 K2 76.7(3) .
C14 C13 K2 86.1(3) .
C13 C14 C9 117.6(4) .
C13 C14 C15 121.1(4) .
C9 C14 C15 121.3(4) .
C13 C14 K2 70.2(3) .
C9 C14 K2 84.5(3) .
C15 C14 K2 116.5(3) .
C14 C15 C16 115.5(4) .
C21 C16 C17 117.7(4) .
C21 C16 C15 120.9(4) .
C17 C16 C15 121.4(4) .
C18 C17 O8 120.3(4) .
C18 C17 C16 122.5(4) .
O8 C17 C16 117.1(4) .
C17 C18 C19 116.9(4) .
C17 C18 C22 122.6(4) .
C19 C18 C22 120.4(4) .
C17 C18 K1 86.3(3) .
C19 C18 K1 68.8(2) .
C22 C18 K1 114.8(3) .
C20 C19 C18 122.0(5) .
C20 C19 K1 77.3(3) .
C18 C19 K1 88.0(3) .
C19 C20 C21 119.9(4) .
C19 C20 K1 78.6(3) .
C21 C20 K1 84.1(3) .
C20 C21 C16 120.7(5) .
C20 C21 K1 72.1(3) .
C16 C21 K1 87.0(3) .
C23 C22 C18 115.4(4) .
C24 C23 C44 117.6(4) .
C24 C23 C22 121.2(4) .
C44 C23 C22 121.2(4) .
C24 C23 K2 68.5(3) .
C44 C23 K2 83.1(3) .
C22 C23 K2 119.1(3) .
C25 C24 C23 120.5(5) .
C25 C24 K2 73.9(3) .
C23 C24 K2 87.7(3) .
C24 C25 C26 121.0(4) .
C24 C25 K2 81.0(3) .
C26 C25 K2 83.0(3) .
C27 C26 C25 120.8(5) .
C27 C26 K2 86.5(3) .
C25 C26 K2 71.9(3) .
C26 C27 C44 117.2(4) .
C26 C27 C28 119.9(4) .
C44 C27 C28 122.9(4) .
C26 C27 K2 70.0(3) .
C44 C27 K2 82.4(3) .
C28 C27 K2 117.4(3) .
C27 C28 C29 115.7(4) .
C34 C29 C30 118.5(4) .
C34 C29 C28 121.2(4) .
C30 C29 C28 120.3(4) .
C34 C29 K1 70.6(3) .
C30 C29 K1 81.9(3) .
C28 C29 K1 119.0(3) .
O5 C30 C29 117.9(4) .
O5 C30 C31 120.1(4) .
C29 C30 C31 122.0(4) .
C32 C31 C30 117.2(5) .
C32 C31 C43 120.9(4) .
C30 C31 C43 121.9(4) .
C32 C31 K1 70.3(3) .
C30 C31 K1 83.4(3) .
C43 C31 K1 116.4(3) .
C33 C32 C31 121.1(5) .
C33 C32 K1 74.9(3) .
C31 C32 K1 85.7(3) .
C34 C33 C32 120.0(5) .
C34 C33 K1 82.2(3) .
C32 C33 K1 80.2(3) .
C29 C34 C33 121.2(5) .
C29 C34 K1 86.1(3) .
C33 C34 K1 73.1(3) .
O5 C35 C36 110.2(4) .
O6 C36 C35 110.5(4) .
O6 C37 C38 108.2(5) .
C37 C38 S2 110.6(4) .
C40 C39 S2 115.2(4) .
O7 C40 C39 113.9(4) .
O7 C41 C42 109.8(4) .
O7 C41 K2 51.6(2) .
C42 C41 K2 83.3(3) .
O8 C42 C41 109.8(4) .
C31 C43 C10 116.5(4) .
O1 C44 C23 116.4(4) .
O1 C44 C27 120.9(4) .
C23 C44 C27 122.8(4) .
C46 C45 O9 112.9(4) .
O10 C46 C45 116.9(5) .
O10 C47 C48 107.5(4) .
C47 C48 S3 115.6(4) .
C50 C49 S3 110.2(3) .
O11 C50 C49 108.2(4) .
O11 C51 C52 114.6(5) .
C51 C52 O12 114.7(5) .
C58 C53 O12 118.9(4) .
C58 C53 C54 123.1(4) .
O12 C53 C54 118.0(4) .
C55 C54 C53 117.2(4) .
C55 C54 C87 121.5(4) .
C53 C54 C87 121.4(4) .
C56 C55 C54 121.9(5) .
C56 C55 K4 76.2(3) .
C54 C55 K4 86.7(3) .
C55 C56 C57 119.0(4) .
C55 C56 K4 79.9(3) .
C57 C56 K4 80.8(3) .
C58 C57 C56 121.6(4) .
C58 C57 K4 85.5(3) .
C56 C57 K4 75.0(3) .
C53 C58 C57 117.0(4) .
C53 C58 C59 122.7(4) .
C57 C58 C59 120.3(4) .
C53 C58 K4 83.3(3) .
C57 C58 K4 71.4(3) .
C59 C58 K4 115.9(3) .
C58 C59 C60 116.2(4) .
C61 C60 C65 117.2(4) .
C61 C60 C59 122.1(4) .
C65 C60 C59 120.6(4) .
C61 C60 K3 85.3(3) .
C65 C60 K3 69.6(2) .
C59 C60 K3 117.7(3) .
C60 C61 O16 117.8(4) .
C60 C61 C62 122.8(4) .
O16 C61 C62 119.4(4) .
C63 C62 C61 117.9(5) .
C63 C62 C66 119.8(4) .
C61 C62 C66 122.2(4) .
C63 C62 K3 71.2(3) .
C61 C62 K3 80.3(3) .
C66 C62 K3 119.0(3) .
C64 C63 C62 120.3(5) .
C64 C63 K3 72.4(3) .
C62 C63 K3 85.4(3) .
C65 C64 C63 120.5(5) .
C65 C64 K3 76.8(3) .
C63 C64 K3 83.3(3) .
C64 C65 C60 121.0(5) .
C64 C65 K3 78.2(3) .
C60 C65 K3 85.9(3) .
C67 C66 C62 114.9(4) .
C88 C67 C68 117.5(5) .
C88 C67 C66 122.1(4) .
C68 C67 C66 120.4(5) .
C88 C67 K4 82.7(3) .
C68 C67 K4 70.9(3) .
C66 C67 K4 117.0(3) .
C69 C68 C67 120.1(5) .
C69 C68 K4 74.4(3) .
C67 C68 K4 85.6(3) .
C70 C69 C68 121.1(5) .
C70 C69 K4 79.9(3) .
C68 C69 K4 81.5(3) .
C69 C70 C71 121.2(5) .
C69 C70 K4 75.9(3) .
C71 C70 K4 85.9(3) .
C88 C71 C70 116.9(5) .
C88 C71 C72 121.7(4) .
C70 C71 C72 121.4(5) .
C88 C71 K4 83.9(3) .
C70 C71 K4 70.5(3) .
C72 C71 K4 117.0(3) .
C73 C72 C71 116.9(4) .
C74 C73 C78 118.1(5) .
C74 C73 C72 122.8(4) .
C78 C73 C72 119.1(4) .
C74 C73 K3 85.3(3) .
C78 C73 K3 68.5(3) .
C72 C73 K3 115.8(3) .
C73 C74 C75 122.6(4) .
C73 C74 O13 120.1(4) .
C75 C74 O13 117.3(4) .
C74 C75 C76 117.7(4) .
C74 C75 C87 122.0(4) .
C76 C75 C87 120.3(5) .
C74 C75 K3 81.6(3) .
C76 C75 K3 68.5(3) .
C87 C75 K3 118.8(3) .
C77 C76 C75 121.0(5) .
C77 C76 K3 72.0(3) .
C75 C76 K3 88.0(3) .
C76 C77 C78 119.8(5) .
C76 C77 K3 83.3(3) .
C78 C77 K3 79.4(3) .
C73 C78 C77 120.7(5) .
C73 C78 K3 87.6(3) .
C77 C78 K3 75.1(3) .
O13 C79 C80 111.5(5) .
O14 C80 C79 115.2(6) .
O14 C80 K4 48.2(3) .
C79 C80 K4 83.3(3) .
O14 C81 C82 109.6(14) .
C81 C82 S4 123.1(12) .
C82' C81' O14 103.9(13) .
C81' C82' S4' 128.8(16) .
C84 C83 S4' 124.9(8) .
C84 C83 S4 111.3(9) .
S4' C83 S4 84.7(6) .
O15 C84 C83 109.8(7) .
O15 C85 C86 120.8(6) .
C85 C86 O16 118.3(6) .
C75 C87 C54 115.4(4) .
C67 C88 C71 123.0(4) .
C67 C88 O9 119.6(4) .
C71 C88 O9 117.4(4) .
O17 C89 C90 108.9(4) .
O18 C90 C89 109.7(4) .
O18 C91 C92 108.1(4) .
C91 C92 S5 110.4(4) .
C94 C93 S5 116.2(4) .
O19 C94 C93 113.0(5) .
O19 C95 C96 108.1(4) .
O19 C95 K5 51.5(2) .
C96 C95 K5 84.3(3) .
O20 C96 C95 109.2(4) .
C102 C97 O20 117.3(4) .
C102 C97 C98 122.9(4) .
O20 C97 C98 119.8(4) .
C99 C98 C97 116.6(4) .
C99 C98 C131 120.0(4) .
C97 C98 C131 123.3(4) .
C99 C98 K6 69.6(3) .
C97 C98 K6 82.4(3) .
C131 C98 K6 116.5(3) .
C100 C99 C98 122.0(5) .
C100 C99 K6 74.1(3) .
C98 C99 K6 87.1(3) .
C99 C100 C101 119.4(5) .
C99 C100 K6 81.5(3) .
C101 C100 K6 80.0(3) .
C100 C101 C102 121.4(5) .
C100 C101 K6 75.2(3) .
C102 C101 K6 86.7(3) .
C97 C102 C101 117.5(4) .
C97 C102 C103 122.5(4) .
C101 C102 C103 120.0(4) .
C97 C102 K6 84.0(3) .
C101 C102 K6 69.7(3) .
C103 C102 K6 117.5(3) .
C102 C103 C104 116.4(4) .
C105 C104 C109 117.1(5) .
C105 C104 C103 123.2(5) .
C109 C104 C103 119.7(5) .
C105 C104 K5 83.4(3) .
C109 C104 K5 71.7(3) .
C103 C104 K5 115.3(3) .
O24 C105 C104 119.6(4) .
O24 C105 C106 117.6(5) .
C104 C105 C106 122.8(5) .
C107 C106 C105 116.9(5) .
C107 C106 C110 121.3(5) .
C105 C106 C110 121.7(5) .
C107 C106 K5 71.7(3) .
C105 C106 K5 82.0(3) .
C110 C106 K5 117.4(3) .
C106 C107 C108 121.6(5) .
C106 C107 K5 85.0(3) .
C108 C107 K5 75.5(3) .
C109 C108 C107 119.7(5) .
C109 C108 K5 79.1(3) .
C107 C108 K5 80.2(3) .
C108 C109 C104 121.5(5) .
C108 C109 K5 76.6(3) .
C104 C109 K5 84.6(3) .
C111 C110 C106 116.2(4) .
C132 C111 C112 117.6(5) .
C132 C111 C110 122.0(5) .
C112 C111 C110 120.4(5) .
C132 C111 K6 82.6(3) .
C112 C111 K6 70.0(3) .
C110 C111 K6 117.6(3) .
C113 C112 C111 121.1(5) .
C113 C112 K6 73.8(3) .
C111 C112 K6 86.6(3) .
C114 C113 C112 119.8(5) .
C114 C113 K6 80.1(3) .
C112 C113 K6 81.7(3) .
C113 C114 C115 121.8(5) .
C113 C114 K6 75.4(3) .
C115 C114 K6 87.1(3) .
C132 C115 C114 117.1(5) .
C132 C115 C116 122.6(5) .
C114 C115 C116 120.3(5) .
C132 C115 K6 83.5(3) .
C114 C115 K6 69.3(3) .
C116 C115 K6 117.6(3) .
C115 C116 C117 115.9(4) .
C122 C117 C118 117.6(5) .
C122 C117 C116 121.3(4) .
C118 C117 C116 121.0(5) .
C119 C118 O21 119.1(4) .
C119 C118 C117 122.2(5) .
O21 C118 C117 118.7(4) .
C118 C119 C120 118.4(4) .
C118 C119 C131 120.8(4) .
C120 C119 C131 120.8(4) .
C121 C120 C119 120.8(5) .
C121 C120 K5 73.1(3) .
C119 C120 K5 88.7(3) .
C120 C121 C122 118.5(5) .
C120 C121 K5 82.3(3) .
C122 C121 K5 82.3(3) .
C117 C122 C121 122.3(5) .
C117 C122 K5 89.6(3) .
C121 C122 K5 72.9(3) .
C124 C123 O21 111.6(5) .
O22 C124 C123 128.3(6) .
O22 C124 K6 43.8(3) .
C123 C124 K6 85.5(4) .
C225 C126 C125 57.2(11) .
C225 C126 S6' 126.3(8) .
C125 C126 S6' 94.5(12) .
C225 C126 S6 91.3(8) .
C125 C126 S6 120.2(10) .
S6' C126 S6 62.9(4) .
O23' C129 C130 121.4(7) .
O23' C129 O23 29.7(6) .
C130 C129 O23 108.8(8) .
C129 C130 O24 116.8(5) .
C98 C131 C119 114.8(4) .
O17 C132 C111 117.0(5) .
O17 C132 C115 120.4(4) .
C111 C132 C115 122.6(5) .
O25 C133 C134 109.4(4) .
O26 C134 C133 110.7(5) .
O26 C134 K7 55.8(3) .
C133 C134 K7 83.6(3) .
O26 C135 C136 118.1(6) .
C135 C136 S7 116.2(5) .
C138 C137 S7 111.4(4) .
C138 C137 K7 86.2(3) .
S7 C137 K7 68.11(18) .
O27 C138 C137 109.2(5) .
O27 C139 C140 117.0(5) .
C139 C140 O28 114.8(5) .
C142 C141 C146 122.9(4) .
C142 C141 O28 119.0(4) .
C146 C141 O28 118.0(4) .
C141 C142 C143 116.6(4) .
C141 C142 C175 123.7(4) .
C143 C142 C175 119.7(4) .
C141 C142 K8 84.7(3) .
C143 C142 K8 70.4(2) .
C175 C142 K8 115.2(3) .
C144 C143 C142 121.7(5) .
C144 C143 K8 76.2(3) .
C142 C143 K8 85.9(3) .
C145 C144 C143 119.2(5) .
C145 C144 K8 83.5(3) .
C143 C144 K8 79.2(3) .
C144 C145 C146 121.4(5) .
C144 C145 K8 72.6(3) .
C146 C145 K8 85.9(3) .
C145 C146 C141 118.0(5) .
C145 C146 C147 119.9(4) .
C141 C146 C147 122.1(4) .
C148 C147 C146 116.5(4) .
C149 C148 C153 117.8(5) .
C149 C148 C147 121.4(5) .
C153 C148 C147 120.8(4) .
C149 C148 K7 80.6(3) .
C153 C148 K7 72.0(3) .
C147 C148 K7 118.0(3) .
C148 C149 C150 122.4(5) .
C148 C149 O32 119.8(4) .
C150 C149 O32 117.8(4) .
C148 C149 K7 76.8(3) .
C150 C149 K7 71.6(3) .
O32 C149 K7 123.9(3) .
C149 C150 C151 117.5(4) .
C149 C150 C154 122.5(5) .
C151 C150 C154 119.9(5) .
C149 C150 K7 85.3(3) .
C151 C150 K7 71.4(3) .
C154 C150 K7 116.3(3) .
C152 C151 C150 121.1(5) .
C152 C151 K7 79.1(3) .
C150 C151 K7 84.2(3) .
C151 C152 C153 120.1(5) .
C151 C152 K7 76.4(3) .
C153 C152 K7 81.8(3) .
C152 C153 C148 120.7(5) .
C152 C153 K7 74.1(3) .
C148 C153 K7 84.4(3) .
C155 C154 C150 116.4(4) .
C156 C155 C176 117.8(5) .
C156 C155 C154 119.9(4) .
C176 C155 C154 122.2(4) .
C156 C155 K8 69.1(3) .
C176 C155 K8 86.1(3) .
C154 C155 K8 116.6(3) .
C157 C156 C155 120.7(5) .
C157 C156 K8 76.0(3) .
C155 C156 K8 87.2(3) .
C156 C157 C158 119.6(5) .
C156 C157 K8 79.4(3) .
C158 C157 K8 83.1(3) .
C157 C158 C159 122.0(5) .
C157 C158 K8 72.7(3) .
C159 C158 K8 87.8(3) .
C158 C159 C176 117.4(5) .
C158 C159 C160 120.9(5) .
C176 C159 C160 121.7(4) .
C159 C160 C161 114.7(4) .
C166 C161 C162 117.9(4) .
C166 C161 C160 119.0(4) .
C162 C161 C160 123.1(4) .
C166 C161 K7 70.2(3) .
C162 C161 K7 83.6(3) .
C160 C161 K7 116.3(3) .
C163 C162 O29 118.1(4) .
C163 C162 C161 122.7(4) .
O29 C162 C161 119.2(4) .
C162 C163 C164 117.4(4) .
C162 C163 C175 121.7(4) .
C164 C163 C175 120.8(4) .
C165 C164 C163 121.4(4) .
C165 C164 K7 73.8(3) .
C163 C164 K7 87.3(3) .
C164 C165 C166 119.9(4) .
C164 C165 K7 81.8(3) .
C166 C165 K7 81.9(3) .
C161 C166 C165 120.5(5) .
C161 C166 K7 86.8(3) .
C165 C166 K7 73.6(3) .
O29 C167 C168 110.6(4) .
O30 C168 C167 110.4(5) .
O30 C168 K8 55.1(3) .
C167 C168 K8 83.2(3) .
C170 C169 O30 117.6(5) .
C169 C170 S8 116.4(5) .
C172 C171 S8 112.0(5) .
O31 C172 C171 110.7(5) .
C174 C173 O31 120.4(6) .
C173 C174 O32 119.6(6) .
C163 C175 C142 116.1(4) .
O25 C176 C159 119.0(4) .
O25 C176 C155 118.7(4) .
C159 C176 C155 122.2(4) .
N1 C177 S9 179.3(5) .
N2 C178 S10 177.9(5) 3_667
N3 C179 S11 178.7(6) .
N4 C180 S12 178.1(6) .
N5 C181 S13 178.5(6) .
N6 C182 S14 180.0(8) .
N7 C183 S15 176.5(8) .
N8 C184 S16 178.8(8) .
N9 C185 S17 179.2(5) .
N10 C186 S18 178.3(6) .
N11 C187 S19 176.8(8) .
N12 C188 S20 176.1(6) .
N13 C189 S21 176.4(8) .
C129 O23 C128 114.5(12) .
C129 O23 K6 109.6(7) .
C128 O23 K6 120.0(7) .
C127 C128 O23 118.0(14) .
C128 C127 S6 92.0(10) .
O22 C125 C126 107.2(11) .
C127 S6 C126 98.4(6) .
C127 S6 K6 102.0(7) .
C126 S6 K6 100.6(4) .
C129 O23' C228 110.4(9) .
C129 O23' K6 116.8(7) .
C228 O23' K6 131.5(7) .
O23' C228 C227 99.8(19) .
C228 C227 S6' 88.8(16) .
C126 C225 O22 107.8(10) .
C126 S6' C227 94.6(7) .
C126 S6' K6 98.1(4) .
C227 S6' K6 89.3(11) .
N14 C190 S22 135.1(10) .
N14 C190 Cu6 71.7(7) .
S22 C190 Cu6 149.5(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.954(5) .
Cu1 S9 2.3408(16) .
Cu1 S11 2.3760(17) .
Cu1 S1 2.4064(15) .
Cu2 N1 1.924(5) .
Cu2 N2 1.967(4) .
Cu2 S3 2.3942(13) .
Cu2 S10 2.4147(15) .
Cu3 N5 1.864(5) .
Cu3 N3 1.934(6) .
Cu3 S12 2.295(2) .
Cu4 N6 1.918(7) .
Cu4 N7 1.933(8) .
Cu4 N8 1.986(9) .
Cu5 N9 1.887(5) .
Cu5 N11 1.906(6) .
Cu5 N10 1.924(5) .
Cu6 N12 1.609(12) .
Cu6 N13 1.897(8) .
Cu6 N14 2.362(3) .
Cu6 C190 2.480(12) .
K1 O4 2.662(3) .
K1 O1 2.663(3) .
K1 O2 2.731(3) .
K1 O3 2.773(3) .
K1 C33 3.181(5) .
K1 C32 3.248(5) .
K1 C20 3.273(5) .
K1 C19 3.290(4) .
K1 C34 3.294(5) .
K1 S1 3.3106(16) .
K1 C7 3.398(6) .
K1 C21 3.421(5) .
K2 O8 2.675(3) .
K2 O6 2.709(3) .
K2 O5 2.711(3) .
K2 O7 2.847(3) .
K2 C25 3.130(5) .
K2 C24 3.218(5) .
K2 C12 3.229(5) .
K2 S2 3.2416(17) .
K2 C13 3.252(5) .
K2 C26 3.268(5) .
K2 C11 3.371(5) .
K2 C14 3.448(5) .
K3 O9 2.678(3) .
K3 O12 2.684(3) .
K3 O11 2.809(3) .
K3 O10 2.854(4) .
K3 C77 3.140(5) .
K3 S3 3.1700(15) .
K3 C65 3.176(4) .
K3 C78 3.193(5) .
K3 C64 3.193(5) .
K3 C76 3.278(5) .
K3 C63 3.327(5) .
K3 C60 3.379(4) .
K4 O16 2.678(3) .
K4 O13 2.691(3) .
K4 O15 2.744(4) .
K4 O14 2.774(4) .
K4 S4 3.221(3) .
K4 C69 3.239(5) .
K4 S4' 3.282(3) .
K4 C70 3.288(5) .
K4 C56 3.293(5) .
K4 C68 3.326(5) .
K4 C55 3.339(5) .
K4 C57 3.365(5) .
K5 O20 2.671(3) .
K5 O18 2.698(3) .
K5 O17 2.701(3) .
K5 O19 2.785(3) .
K5 C121 3.178(5) .
K5 C108 3.270(5) .
K5 C120 3.291(5) .
K5 S5 3.2933(17) .
K5 C122 3.294(5) .
K5 C109 3.301(5) .
K5 C107 3.328(5) .
K5 C95 3.437(5) .
K6 O24 2.672(3) .
K6 O21 2.716(3) .
K6 O22 2.732(5) .
K6 O23' 2.764(10) .
K6 O23 2.871(15) .
K6 S6 3.182(6) .
K6 C100 3.203(5) .
K6 C113 3.203(5) .
K6 C114 3.261(5) .
K6 C101 3.262(5) .
K6 C99 3.293(5) .
K6 S6' 3.295(3) .
K7 O25 2.668(3) .
K7 O27 2.718(4) .
K7 O28 2.720(3) .
K7 O26 2.966(4) .
K7 C151 3.208(5) .
K7 C165 3.228(5) .
K7 C152 3.241(5) .
K7 S7 3.2423(17) .
K7 C164 3.328(5) .
K7 C166 3.332(5) .
K7 C153 3.335(5) .
K7 C150 3.367(5) .
K8 O29 2.681(3) .
K8 O32 2.702(3) .
K8 O31 2.719(4) .
K8 O30 2.915(4) .
K8 C157 3.216(5) .
K8 S8 3.2163(19) .
K8 C144 3.241(5) .
K8 C156 3.257(5) .
K8 C143 3.278(4) .
K8 C158 3.344(5) .
K8 C145 3.376(5) .
K8 C142 3.471(4) .
S1 C5 1.815(5) .
S1 C4 1.828(6) .
S2 C38 1.792(6) .
S2 C39 1.802(6) .
S3 C48 1.804(5) .
S3 C49 1.819(5) .
S4 C82 1.626(17) .
S4 C83 1.736(14) .
S4' C83 1.441(11) .
S4' C82' 1.64(2) .
S5 C93 1.789(6) .
S5 C92 1.818(5) .
S7 C137 1.783(6) .
S7 C136 1.828(7) .
S8 C171 1.761(7) .
S8 C170 1.817(7) .
S9 C177 1.669(6) .
S10 C178 1.653(6) .
S11 C179 1.627(6) .
S12 C180 1.669(7) .
S13 C181 1.634(7) .
S14 C182 1.622(8) .
S15 C183 1.616(9) .
S16 C184 1.523(11) .
S17 C185 1.613(7) .
S18 C186 1.628(7) .
S19 C187 1.643(8) .
S20 C188 1.770(9) .
S21 C189 1.616(10) .
O1 C44 1.392(5) .
O1 C1 1.444(5) .
O2 C2 1.423(6) .
O2 C3 1.433(6) .
O3 C7 1.379(6) .
O3 C6 1.417(6) .
O4 C9 1.400(5) .
O4 C8 1.452(5) .
O5 C30 1.379(5) .
O5 C35 1.443(5) .
O6 C36 1.413(6) .
O6 C37 1.431(6) .
O7 C41 1.406(6) .
O7 C40 1.433(6) .
O8 C17 1.395(5) .
O8 C42 1.444(5) .
O9 C88 1.398(5) .
O9 C45 1.439(6) .
O10 C46 1.323(6) .
O10 C47 1.449(6) .
O11 C51 1.390(6) .
O11 C50 1.446(5) .
O12 C53 1.398(5) .
O12 C52 1.426(6) .
O13 C74 1.398(5) .
O13 C79 1.431(6) .
O14 C80 1.334(7) .
O14 C81 1.380(16) .
O14 C81' 1.54(2) .
O15 C85 1.316(7) .
O15 C84 1.429(8) .
O16 C61 1.387(5) .
O16 C86 1.417(6) .
O17 C132 1.391(6) .
O17 C89 1.456(5) .
O18 C90 1.419(6) .
O18 C91 1.434(6) .
O19 C95 1.418(5) .
O19 C94 1.425(6) .
O20 C97 1.392(5) .
O20 C96 1.446(5) .
O21 C118 1.395(6) .
O21 C123 1.449(6) .
O22 C124 1.239(8) .
O22 C125 1.443(10) .
O22 C225 1.458(8) .
O24 C105 1.389(6) .
O24 C130 1.452(6) .
O25 C176 1.386(5) .
O25 C133 1.452(6) .
O26 C134 1.376(7) .
O26 C135 1.434(7) .
O27 C139 1.359(6) .
O27 C138 1.435(7) .
O28 C141 1.399(5) .
O28 C140 1.417(6) .
O29 C162 1.397(5) .
O29 C167 1.441(6) .
O30 C168 1.390(6) .
O30 C169 1.423(7) .
O31 C173 1.352(7) .
O31 C172 1.430(7) .
O32 C149 1.397(6) .
O32 C174 1.426(6) .
N1 C177 1.151(6) .
N2 C178 1.161(6) 3_667
N3 C179 1.158(6) .
N4 C180 1.155(7) .
N5 C181 1.151(7) .
N6 C182 1.147(8) .
N7 C183 1.150(9) .
N8 C184 1.169(10) .
N9 C185 1.160(6) .
N10 C186 1.142(6) .
N11 C187 1.110(7) .
N12 C188 1.248(11) .
N13 C189 1.161(9) .
N14 C190 0.981(13) .
C1 C2 1.501(6) .
C3 C4 1.510(7) .
C5 C6 1.516(7) .
C7 C8 1.478(7) .
C9 C10 1.398(6) .
C9 C14 1.405(6) .
C10 C11 1.400(6) .
C10 C43 1.507(6) .
C11 C12 1.391(7) .
C12 C13 1.385(7) .
C13 C14 1.386(6) .
C14 C15 1.510(6) .
C15 C16 1.515(6) .
C16 C21 1.387(6) .
C16 C17 1.403(6) .
C17 C18 1.389(6) .
C18 C19 1.390(6) .
C18 C22 1.513(6) .
C19 C20 1.371(7) .
C20 C21 1.385(7) .
C22 C23 1.506(6) .
C23 C24 1.395(6) .
C23 C44 1.404(6) .
C24 C25 1.379(7) .
C25 C26 1.393(7) .
C26 C27 1.389(6) .
C27 C44 1.408(6) .
C27 C28 1.506(6) .
C28 C29 1.520(6) .
C29 C34 1.381(6) .
C29 C30 1.398(6) .
C30 C31 1.413(6) .
C31 C32 1.401(7) .
C31 C43 1.497(7) .
C32 C33 1.389(7) .
C33 C34 1.387(7) .
C35 C36 1.482(7) .
C37 C38 1.507(8) .
C39 C40 1.530(8) .
C41 C42 1.482(7) .
C45 C46 1.427(7) .
C47 C48 1.496(7) .
C49 C50 1.496(7) .
C51 C52 1.404(7) .
C53 C58 1.389(6) .
C53 C54 1.398(6) .
C54 C55 1.390(6) .
C54 C87 1.517(6) .
C55 C56 1.377(7) .
C56 C57 1.395(7) .
C57 C58 1.393(6) .
C58 C59 1.499(7) .
C59 C60 1.523(7) .
C60 C61 1.381(6) .
C60 C65 1.403(6) .
C61 C62 1.395(7) .
C62 C63 1.392(6) .
C62 C66 1.520(7) .
C63 C64 1.379(7) .
C64 C65 1.376(7) .
C66 C67 1.516(7) .
C67 C88 1.391(7) .
C67 C68 1.405(6) .
C68 C69 1.375(8) .
C69 C70 1.366(8) .
C70 C71 1.398(7) .
C71 C88 1.394(7) .
C71 C72 1.514(7) .
C72 C73 1.509(7) .
C73 C74 1.386(6) .
C73 C78 1.391(7) .
C74 C75 1.392(7) .
C75 C76 1.401(6) .
C75 C87 1.503(6) .
C76 C77 1.376(7) .
C77 C78 1.398(7) .
C79 C80 1.463(8) .
C81 C82 1.481(9) .
C81' C82' 1.500(10) .
C83 C84 1.433(12) .
C85 C86 1.366(8) .
C89 C90 1.488(7) .
C91 C92 1.490(7) .
C93 C94 1.515(8) .
C95 C96 1.498(6) .
C97 C102 1.387(6) .
C97 C98 1.406(6) .
C98 C99 1.390(6) .
C98 C131 1.499(6) .
C99 C100 1.376(7) .
C100 C101 1.385(7) .
C101 C102 1.389(6) .
C102 C103 1.516(6) .
C103 C104 1.517(7) .
C104 C105 1.393(7) .
C104 C109 1.394(7) .
C105 C106 1.418(6) .
C106 C107 1.383(7) .
C106 C110 1.516(7) .
C107 C108 1.390(8) .
C108 C109 1.383(7) .
C110 C111 1.507(7) .
C111 C132 1.394(7) .
C111 C112 1.394(7) .
C112 C113 1.383(8) .
C113 C114 1.370(8) .
C114 C115 1.395(7) .
C115 C132 1.395(7) .
C115 C116 1.507(7) .
C116 C117 1.518(7) .
C117 C122 1.371(7) .
C117 C118 1.395(6) .
C118 C119 1.379(7) .
C119 C120 1.399(7) .
C119 C131 1.528(6) .
C120 C121 1.384(7) .
C121 C122 1.395(7) .
C123 C124 1.415(8) .
C126 C225 1.438(7) .
C126 C125 1.466(7) .
C126 S6' 1.719(6) .
C126 S6 1.787(8) .
C129 O23' 1.386(6) .
C129 C130 1.397(8) .
C129 O23 1.422(7) .
C133 C134 1.487(7) .
C135 C136 1.445(9) .
C137 C138 1.490(8) .
C139 C140 1.414(8) .
C141 C142 1.386(6) .
C141 C146 1.396(6) .
C142 C143 1.401(6) .
C142 C175 1.518(6) .
C143 C144 1.391(7) .
C144 C145 1.376(7) .
C145 C146 1.379(7) .
C146 C147 1.523(7) .
C147 C148 1.522(7) .
C148 C149 1.379(7) .
C148 C153 1.402(7) .
C149 C150 1.394(7) .
C150 C151 1.396(7) .
C150 C154 1.518(6) .
C151 C152 1.371(7) .
C152 C153 1.374(7) .
C154 C155 1.517(7) .
C155 C156 1.400(7) .
C155 C176 1.401(6) .
C156 C157 1.380(7) .
C157 C158 1.381(7) .
C158 C159 1.385(6) .
C159 C176 1.387(7) .
C159 C160 1.509(6) .
C160 C161 1.516(6) .
C161 C166 1.387(6) .
C161 C162 1.409(6) .
C162 C163 1.386(6) .
C163 C164 1.392(6) .
C163 C175 1.497(6) .
C164 C165 1.389(7) .
C165 C166 1.395(7) .
C167 C168 1.497(7) .
C169 C170 1.418(8) .
C171 C172 1.460(9) .
C173 C174 1.322(8) .
C178 N2 1.161(6) 3_667
O23 C128 1.52(2) .
C128 C127 1.475(7) .
C127 S6 1.773(10) .
O23' C228 1.448(17) .
C228 C227 1.482(10) .
C227 S6' 1.94(3) .
C190 S22 1.867(14) .
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 0.000 0.500 0.000 767.4 235.3
2 0.000 0.000 0.500 767.3 235.0
3 0.312 0.437 0.424 309.8 96.0
4 0.312 0.063 0.924 309.7 96.2
5 0.246 0.803 0.298 7.7 -0.1
6 0.246 0.697 0.798 8.1 -0.2
7 0.302 0.841 0.337 12.8 -0.9
8 0.302 0.659 0.837 12.9 -0.8
9 0.301 0.946 0.344 17.0 -1.4
10 0.301 0.554 0.844 16.6 -1.3
11 0.688 0.937 0.076 309.9 96.0
12 0.688 0.563 0.575 309.9 96.6
13 0.699 0.445 0.156 17.3 -1.4
14 0.704 0.336 0.166 14.0 -1.1
15 0.699 0.055 0.656 16.9 -1.6
16 0.704 0.164 0.666 14.1 -1.0
17 0.760 0.299 0.208 6.2 0.0
18 0.760 0.201 0.708 6.6 0.0
