#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220128.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_7220128
loop_
_publ_author_name
'Qin, Xiao ting'
'zhang, guonan'
'gao, yanfei'
'liu, hou-ting'
'Du, Chunfang'
'Liu, Zhiliang'
_publ_section_title
;
 Metallo-supramolecular grid-type architectures for highly and selectively
 efficient adsorption of dyes in water
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02183A
_journal_year                    2015
_chemical_formula_sum            'C382 H222 Cl12 Cu30 N180 O48'
_chemical_formula_weight         10432.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-31 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                105.080(7)
_cell_angle_beta                 102.600(7)
_cell_angle_gamma                98.885(8)
_cell_formula_units_Z            1
_cell_length_a                   18.962(10)
_cell_length_b                   22.560(12)
_cell_length_c                   26.860(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7050
_cell_measurement_theta_min      2.7910
_cell_volume                     10552(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            147484
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5218
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3029
_refine_ls_number_reflns         53368
_refine_ls_number_restraints     12648
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.3489
_reflns_number_gt                26119
_reflns_number_total             53368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra02183a2.cif
_cod_data_source_block           20130529_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1643(5) 0.2684(4) 0.4568(3) 0.0540(14) Uani 1 1 d U . .
H1 H -0.1860 0.2985 0.4747 0.065 Uiso 1 1 calc R . .
C2 C -0.1789(5) 0.2082(4) 0.4604(4) 0.0617(17) Uani 1 1 d U . .
H2 H -0.2096 0.1987 0.4812 0.074 Uiso 1 1 calc R . .
C3 C -0.1492(5) 0.1619(4) 0.4339(4) 0.0559(16) Uani 1 1 d U . .
H3 H -0.1614 0.1208 0.4350 0.067 Uiso 1 1 calc R . .
C4 C -0.1004(4) 0.1781(4) 0.4052(3) 0.0489(13) Uani 1 1 d U . .
H4 H -0.0783 0.1483 0.3874 0.059 Uiso 1 1 calc R . .
C5 C -0.0858(4) 0.2394(4) 0.4041(3) 0.0442(12) Uani 1 1 d U . .
C6 C -0.0376(4) 0.2629(3) 0.3746(3) 0.0418(12) Uani 1 1 d U . .
C7 C 0.0356(4) 0.2808(3) 0.3289(3) 0.0406(12) Uani 1 1 d U . .
C8 C 0.0929(4) 0.2701(3) 0.3013(3) 0.0406(12) Uani 1 1 d U . .
C9 C 0.1182(4) 0.2999(4) 0.2687(3) 0.0465(13) Uani 1 1 d U . .
H9 H 0.0974 0.3319 0.2600 0.056 Uiso 1 1 calc R . .
C10 C 0.1756(4) 0.2820(4) 0.2485(3) 0.0492(14) Uani 1 1 d U . .
H10 H 0.1915 0.3004 0.2245 0.059 Uiso 1 1 calc R . .
C11 C 0.2087(4) 0.2379(4) 0.2636(3) 0.0435(13) Uani 1 1 d U . .
H11 H 0.2483 0.2267 0.2510 0.052 Uiso 1 1 calc R . .
C12 C 0.1829(4) 0.2101(3) 0.2976(3) 0.0405(12) Uani 1 1 d U . .
C13 C 0.2104(4) 0.1642(3) 0.3210(3) 0.0402(12) Uani 1 1 d U . .
C14 C 0.2619(4) 0.0977(4) 0.3470(3) 0.0459(13) Uani 1 1 d U . .
C15 C 0.3068(4) 0.0515(4) 0.3536(3) 0.0462(13) Uani 1 1 d U . .
C16 C 0.3551(4) 0.0347(4) 0.3226(3) 0.0510(14) Uani 1 1 d U . .
H16 H 0.3635 0.0551 0.2978 0.061 Uiso 1 1 calc R . .
C17 C 0.3899(5) -0.0127(4) 0.3298(3) 0.0569(17) Uani 1 1 d U . .
H17 H 0.4233 -0.0241 0.3103 0.068 Uiso 1 1 calc R . .
C18 C 0.3757(5) -0.0432(4) 0.3654(3) 0.0567(17) Uani 1 1 d U . .
H18 H 0.3987 -0.0756 0.3700 0.068 Uiso 1 1 calc R . .
C19 C 0.3254(5) -0.0248(4) 0.3952(4) 0.0590(16) Uani 1 1 d U . .
H19 H 0.3160 -0.0453 0.4197 0.071 Uiso 1 1 calc R . .
C20 C -0.0660(4) 0.4520(4) 0.5817(3) 0.0524(14) Uani 1 1 d U . .
H20 H -0.0884 0.4862 0.5864 0.063 Uiso 1 1 calc R . .
C21 C -0.0805(5) 0.4089(4) 0.6095(4) 0.0621(17) Uani 1 1 d U . .
H21 H -0.1118 0.4140 0.6318 0.075 Uiso 1 1 calc R . .
C22 C -0.0473(5) 0.3593(4) 0.6025(4) 0.0616(17) Uani 1 1 d U . .
H22 H -0.0556 0.3294 0.6200 0.074 Uiso 1 1 calc R . .
C23 C -0.0005(5) 0.3536(4) 0.5689(3) 0.0554(14) Uani 1 1 d U . .
H23 H 0.0221 0.3196 0.5635 0.067 Uiso 1 1 calc R . .
C24 C 0.0118(4) 0.3976(4) 0.5443(3) 0.0470(12) Uani 1 1 d U . .
C25 C 0.0600(4) 0.3965(4) 0.5086(3) 0.0449(12) Uani 1 1 d U . .
C26 C 0.1351(4) 0.3847(3) 0.4630(3) 0.0394(11) Uani 1 1 d U . .
C27 C 0.1925(4) 0.3616(3) 0.4409(3) 0.0380(11) Uani 1 1 d U . .
C28 C 0.2149(4) 0.3817(4) 0.4000(3) 0.0438(12) Uani 1 1 d U . .
H28 H 0.1923 0.4098 0.3860 0.053 Uiso 1 1 calc R . .
C29 C 0.2696(4) 0.3596(3) 0.3812(3) 0.0409(11) Uani 1 1 d U . .
H29 H 0.2859 0.3735 0.3552 0.049 Uiso 1 1 calc R . .
C30 C 0.3013(4) 0.3159(3) 0.4010(3) 0.0399(11) Uani 1 1 d U . .
H30 H 0.3381 0.2996 0.3879 0.048 Uiso 1 1 calc R . .
C31 C 0.2773(4) 0.2971(3) 0.4406(3) 0.0381(10) Uani 1 1 d U . .
C32 C 0.3093(4) 0.2541(3) 0.4659(3) 0.0381(11) Uani 1 1 d U . .
C33 C 0.3692(4) 0.1923(4) 0.4889(3) 0.0428(12) Uani 1 1 d U . .
C34 C 0.4220(4) 0.1512(4) 0.4968(3) 0.0451(12) Uani 1 1 d U . .
C35 C 0.4650(4) 0.1345(4) 0.4632(3) 0.0516(13) Uani 1 1 d U . .
H35 H 0.4613 0.1475 0.4327 0.062 Uiso 1 1 calc R . .
C36 C 0.5135(5) 0.0983(4) 0.4753(4) 0.0581(16) Uani 1 1 d U . .
H36 H 0.5440 0.0865 0.4535 0.070 Uiso 1 1 calc R . .
C37 C 0.5163(5) 0.0798(4) 0.5204(4) 0.0643(19) Uani 1 1 d U . .
H37 H 0.5487 0.0549 0.5294 0.077 Uiso 1 1 calc R . .
C38 C 0.4714(5) 0.0981(4) 0.5520(4) 0.0576(16) Uani 1 1 d U . .
H38 H 0.4747 0.0861 0.5829 0.069 Uiso 1 1 calc R . .
C39 C 0.0865(5) 0.5662(4) 0.6768(3) 0.0520(15) Uani 1 1 d U . .
H39 H 0.0567 0.5932 0.6879 0.062 Uiso 1 1 calc R . .
C40 C 0.0974(5) 0.5194(4) 0.7006(4) 0.0639(17) Uani 1 1 d U . .
H40 H 0.0754 0.5154 0.7277 0.077 Uiso 1 1 calc R . .
C41 C 0.1405(5) 0.4795(4) 0.6841(4) 0.0601(16) Uani 1 1 d U . .
H41 H 0.1480 0.4480 0.6998 0.072 Uiso 1 1 calc R . .
C42 C 0.1733(5) 0.4860(4) 0.6439(3) 0.0528(13) Uani 1 1 d U . .
H42 H 0.2014 0.4582 0.6313 0.063 Uiso 1 1 calc R . .
C43 C 0.1630(4) 0.5343(4) 0.6232(3) 0.0461(12) Uani 1 1 d U . .
C44 C 0.1934(4) 0.5485(3) 0.5809(3) 0.0429(12) Uani 1 1 d U . .
C45 C 0.2432(4) 0.5573(4) 0.5197(3) 0.0438(12) Uani 1 1 d U . .
C46 C 0.2910(4) 0.5450(4) 0.4843(3) 0.0436(12) Uani 1 1 d U . .
C47 C 0.2927(5) 0.5658(4) 0.4401(3) 0.0486(14) Uani 1 1 d U . .
H47 H 0.2627 0.5923 0.4307 0.058 Uiso 1 1 calc R . .
C48 C 0.3402(5) 0.5458(4) 0.4107(3) 0.0519(15) Uani 1 1 d U . .
H48 H 0.3424 0.5592 0.3810 0.062 Uiso 1 1 calc R . .
C49 C 0.3847(4) 0.5062(4) 0.4243(3) 0.0474(13) Uani 1 1 d U . .
H49 H 0.4163 0.4926 0.4039 0.057 Uiso 1 1 calc R . .
C50 C 0.3811(4) 0.4876(3) 0.4686(3) 0.0412(12) Uani 1 1 d U . .
C51 C 0.4188(4) 0.4428(3) 0.4888(3) 0.0409(12) Uani 1 1 d U . .
C52 C 0.4773(4) 0.3759(4) 0.5039(3) 0.0437(12) Uani 1 1 d U . .
C53 C 0.5246(4) 0.3322(4) 0.5038(3) 0.0483(13) Uani 1 1 d U . .
C54 C 0.5610(4) 0.3161(4) 0.4643(3) 0.0509(14) Uani 1 1 d U . .
H54 H 0.5526 0.3318 0.4353 0.061 Uiso 1 1 calc R . .
C55 C 0.6103(5) 0.2763(4) 0.4681(4) 0.0586(17) Uani 1 1 d U . .
H55 H 0.6348 0.2647 0.4418 0.070 Uiso 1 1 calc R . .
C56 C 0.6213(5) 0.2546(4) 0.5127(4) 0.0599(17) Uani 1 1 d U . .
H56 H 0.6541 0.2285 0.5173 0.072 Uiso 1 1 calc R . .
C57 C 0.5832(5) 0.2722(4) 0.5490(3) 0.0522(14) Uani 1 1 d U . .
H57 H 0.5905 0.2567 0.5781 0.063 Uiso 1 1 calc R . .
C58 C 0.0981(5) -0.0813(5) 0.3613(4) 0.0650(16) Uani 1 1 d U . .
H58 H 0.1010 -0.0742 0.3291 0.078 Uiso 1 1 calc R . .
C59 C 0.0559(5) -0.1403(5) 0.3609(4) 0.075(2) Uani 1 1 d U . .
H59 H 0.0331 -0.1721 0.3288 0.090 Uiso 1 1 calc R . .
C60 C 0.0499(6) -0.1487(5) 0.4080(4) 0.075(2) Uani 1 1 d U . .
H60 H 0.0213 -0.1859 0.4083 0.090 Uiso 1 1 calc R . .
C61 C 0.0851(5) -0.1034(5) 0.4539(4) 0.0649(17) Uani 1 1 d U . .
H61 H 0.0805 -0.1089 0.4863 0.078 Uiso 1 1 calc R . .
C62 C 0.1283(5) -0.0484(4) 0.4533(3) 0.0545(14) Uani 1 1 d U . .
C63 C 0.1730(5) 0.0010(4) 0.5012(3) 0.0524(13) Uani 1 1 d U . .
C64 C 0.2356(4) 0.0566(4) 0.5780(3) 0.0489(13) Uani 1 1 d U . .
C65 C 0.2704(5) 0.0877(4) 0.6363(3) 0.0510(13) Uani 1 1 d U . .
C66 C 0.2578(5) 0.0702(4) 0.6798(3) 0.0571(14) Uani 1 1 d U . .
H66 H 0.2257 0.0324 0.6752 0.068 Uiso 1 1 calc R . .
C67 C 0.2954(5) 0.1119(4) 0.7321(4) 0.0607(15) Uani 1 1 d U . .
H67 H 0.2888 0.1010 0.7621 0.073 Uiso 1 1 calc R . .
C68 C 0.3401(5) 0.1667(4) 0.7381(3) 0.0564(14) Uani 1 1 d U . .
H68 H 0.3636 0.1942 0.7723 0.068 Uiso 1 1 calc R . .
C69 C 0.3520(4) 0.1832(4) 0.6925(3) 0.0506(12) Uani 1 1 d U . .
C70 C 0.3953(4) 0.2402(4) 0.6904(3) 0.0454(12) Uani 1 1 d U . .
C71 C 0.4596(5) 0.3267(4) 0.6993(3) 0.0518(13) Uani 1 1 d U . .
C72 C 0.5100(5) 0.3879(4) 0.7211(3) 0.0541(13) Uani 1 1 d U . .
C73 C 0.5387(5) 0.4197(4) 0.7779(3) 0.0601(14) Uani 1 1 d U . .
H73 H 0.5221 0.4027 0.8025 0.072 Uiso 1 1 calc R . .
C74 C 0.5896(5) 0.4741(5) 0.7949(4) 0.0651(16) Uani 1 1 d U . .
H74 H 0.6099 0.4946 0.8313 0.078 Uiso 1 1 calc R . .
C75 C 0.6113(6) 0.4992(5) 0.7581(4) 0.0733(18) Uani 1 1 d U . .
H75 H 0.6476 0.5363 0.7695 0.088 Uiso 1 1 calc R . .
C76 C 0.5801(5) 0.4699(5) 0.7046(4) 0.0650(16) Uani 1 1 d U . .
H76 H 0.5937 0.4892 0.6804 0.078 Uiso 1 1 calc R . .
C77 C -0.0180(4) 0.0393(4) 0.2965(3) 0.0489(15) Uani 1 1 d U . .
H77 H -0.0160 0.0487 0.2651 0.059 Uiso 1 1 calc R . .
C78 C -0.0562(5) -0.0194(4) 0.2927(4) 0.0590(17) Uani 1 1 d U . .
H78 H -0.0789 -0.0487 0.2592 0.071 Uiso 1 1 calc R . .
C79 C -0.0609(5) -0.0343(4) 0.3376(4) 0.0584(16) Uani 1 1 d U . .
H79 H -0.0856 -0.0742 0.3356 0.070 Uiso 1 1 calc R . .
C80 C -0.0281(4) 0.0109(4) 0.3864(3) 0.0523(14) Uani 1 1 d U . .
H80 H -0.0328 0.0027 0.4179 0.063 Uiso 1 1 calc R . .
C81 C 0.0124(4) 0.0692(4) 0.3884(3) 0.0446(12) Uani 1 1 d U . .
C82 C 0.0528(4) 0.1188(4) 0.4380(3) 0.0419(11) Uani 1 1 d U . .
C83 C 0.1036(4) 0.1744(4) 0.5147(3) 0.0443(12) Uani 1 1 d U . .
C84 C 0.1407(4) 0.2026(4) 0.5735(3) 0.0423(11) Uani 1 1 d U . .
C85 C 0.1349(4) 0.1748(4) 0.6124(3) 0.0510(13) Uani 1 1 d U . .
H85 H 0.1058 0.1346 0.6042 0.061 Uiso 1 1 calc R . .
C86 C 0.1745(5) 0.2095(4) 0.6654(3) 0.0562(14) Uani 1 1 d U . .
H86 H 0.1708 0.1924 0.6930 0.067 Uiso 1 1 calc R . .
C87 C 0.2191(5) 0.2688(4) 0.6771(3) 0.0529(13) Uani 1 1 d U . .
H87 H 0.2465 0.2913 0.7120 0.064 Uiso 1 1 calc R . .
C88 C 0.2218(4) 0.2942(4) 0.6347(3) 0.0424(12) Uani 1 1 d U . .
C89 C 0.2646(4) 0.3524(4) 0.6362(3) 0.0433(12) Uani 1 1 d U . .
C90 C 0.3368(5) 0.4402(4) 0.6543(3) 0.0482(12) Uani 1 1 d U . .
C91 C 0.3879(5) 0.4998(4) 0.6768(3) 0.0524(14) Uani 1 1 d U . .
C92 C 0.4213(5) 0.5258(4) 0.7322(3) 0.0626(15) Uani 1 1 d U . .
H92 H 0.4112 0.5042 0.7559 0.075 Uiso 1 1 calc R . .
C93 C 0.4703(5) 0.5851(5) 0.7509(4) 0.0711(18) Uani 1 1 d U . .
H93 H 0.4939 0.6039 0.7872 0.085 Uiso 1 1 calc R . .
C94 C 0.4822(6) 0.6151(5) 0.7126(4) 0.076(2) Uani 1 1 d U . .
H94 H 0.5144 0.6544 0.7231 0.092 Uiso 1 1 calc R . .
C96 C 1.1327(4) 0.1912(4) 0.9828(3) 0.0481(13) Uani 1 1 d U . .
H96 H 1.1707 0.1701 0.9801 0.058 Uiso 1 1 calc R . .
C97 C 1.1107(4) 0.2213(4) 0.9470(3) 0.0512(15) Uani 1 1 d U . .
H97 H 1.1354 0.2223 0.9207 0.061 Uiso 1 1 calc R . .
C98 C 1.0523(5) 0.2507(4) 0.9487(3) 0.0527(15) Uani 1 1 d U . .
H98 H 1.0352 0.2687 0.9223 0.063 Uiso 1 1 calc R . .
C99 C 1.0195(4) 0.2530(4) 0.9900(3) 0.0483(13) Uani 1 1 d U . .
H99 H 0.9813 0.2740 0.9929 0.058 Uiso 1 1 calc R . .
C100 C 1.0451(4) 0.2229(4) 1.0276(3) 0.0434(12) Uani 1 1 d U . .
C101 C 1.0175(4) 0.2208(4) 1.0747(3) 0.0421(11) Uani 1 1 d U . .
C102 C 0.9687(4) 0.2274(3) 1.1376(3) 0.0394(12) Uani 1 1 d U A .
C103 C 0.9195(4) 0.2469(3) 1.1709(3) 0.0414(12) Uani 1 1 d U . .
C104 C 0.9069(4) 0.2247(4) 1.2123(3) 0.0447(13) Uani 1 1 d U . .
H104 H 0.9327 0.1964 1.2233 0.054 Uiso 1 1 calc R . .
C105 C 0.8528(4) 0.2467(4) 1.2377(3) 0.0465(15) Uani 1 1 d U . .
H105 H 0.8441 0.2340 1.2665 0.056 Uiso 1 1 calc R . .
C106 C 0.8135(4) 0.2871(4) 1.2190(3) 0.0475(14) Uani 1 1 d U . .
H106 H 0.7785 0.3026 1.2350 0.057 Uiso 1 1 calc R . .
C107 C 0.8286(4) 0.3034(4) 1.1754(3) 0.0442(12) Uani 1 1 d U . .
C108 C 0.7876(4) 0.3399(4) 1.1456(3) 0.0427(12) Uani 1 1 d U . .
C109 C 0.7136(4) 0.3863(4) 1.1110(3) 0.0486(13) Uani 1 1 d U . .
C110 C 0.6541(5) 0.4194(4) 1.0973(3) 0.0539(14) Uani 1 1 d U . .
C111 C 0.6081(5) 0.4329(4) 1.1291(4) 0.0616(16) Uani 1 1 d U . .
H111 H 0.6120 0.4202 1.1597 0.074 Uiso 1 1 calc R . .
C112 C 0.5552(5) 0.4663(5) 1.1146(4) 0.0699(19) Uani 1 1 d U . .
H112 H 0.5229 0.4770 1.1352 0.084 Uiso 1 1 calc R . .
C113 C 0.5527(5) 0.4827(4) 1.0681(4) 0.0667(18) Uani 1 1 d U . .
H113 H 0.5174 0.5041 1.0566 0.080 Uiso 1 1 calc R . .
C114 C 0.6012(5) 0.4678(4) 1.0393(4) 0.0608(15) Uani 1 1 d U . .
H114 H 0.5992 0.4801 1.0086 0.073 Uiso 1 1 calc R . .
C115 C 1.0519(4) 0.0193(4) 0.9043(3) 0.0449(14) Uani 1 1 d U . .
H115 H 1.0842 -0.0066 0.9109 0.054 Uiso 1 1 calc R . .
C116 C 1.0528(4) 0.0449(4) 0.8622(3) 0.0486(15) Uani 1 1 d U . .
H116 H 1.0846 0.0355 0.8409 0.058 Uiso 1 1 calc R . .
C117 C 1.0062(4) 0.0841(4) 0.8529(3) 0.0490(14) Uani 1 1 d U . .
H117 H 1.0054 0.1014 0.8249 0.059 Uiso 1 1 calc R . .
C118 C 0.9596(4) 0.0975(4) 0.8865(3) 0.0456(12) Uani 1 1 d U . .
H118 H 0.9274 0.1239 0.8813 0.055 Uiso 1 1 calc R . .
C119 C 0.9624(4) 0.0711(3) 0.9268(3) 0.0416(11) Uani 1 1 d U . .
C120 C 0.9190(4) 0.0829(3) 0.9659(3) 0.0400(11) Uani 1 1 d U . .
C121 C 0.8497(4) 0.1090(3) 1.0151(3) 0.0364(11) Uani 1 1 d U . .
C122 C 0.7959(4) 0.1371(3) 1.0379(3) 0.0372(10) Uani 1 1 d U . .
C123 C 0.7844(4) 0.1329(3) 1.0868(3) 0.0396(11) Uani 1 1 d U . .
H123 H 0.8129 0.1117 1.1057 0.047 Uiso 1 1 calc R . .
C124 C 0.7331(4) 0.1589(3) 1.1073(3) 0.0396(11) Uani 1 1 d U . .
H124 H 0.7261 0.1555 1.1397 0.048 Uiso 1 1 calc R . .
C125 C 0.6919(4) 0.1902(3) 1.0794(3) 0.0382(11) Uani 1 1 d U . .
H125 H 0.6568 0.2088 1.0929 0.046 Uiso 1 1 calc R . .
C126 C 0.7028(4) 0.1941(3) 1.0303(3) 0.0361(10) Uani 1 1 d U . .
C127 C 0.6592(4) 0.2240(3) 0.9971(3) 0.0347(11) Uani 1 1 d U . .
C128 C 0.5835(4) 0.2688(4) 0.9618(3) 0.0420(11) Uani 1 1 d U . .
C129 C 0.5233(4) 0.2996(4) 0.9445(3) 0.0444(12) Uani 1 1 d U . .
C130 C 0.4796(4) 0.3229(4) 0.9768(3) 0.0498(12) Uani 1 1 d U . .
H130 H 0.4879 0.3210 1.0118 0.060 Uiso 1 1 calc R . .
C131 C 0.4236(5) 0.3490(4) 0.9557(4) 0.0568(15) Uani 1 1 d U . .
H131 H 0.3935 0.3648 0.9766 0.068 Uiso 1 1 calc R . .
C132 C 0.4120(5) 0.3518(4) 0.9056(4) 0.0600(18) Uani 1 1 d U . .
H132 H 0.3742 0.3691 0.8910 0.072 Uiso 1 1 calc R . .
C133 C 0.4587(5) 0.3279(4) 0.8762(4) 0.0556(15) Uani 1 1 d U . .
H133 H 0.4506 0.3292 0.8412 0.067 Uiso 1 1 calc R . .
C134 C 0.8888(4) -0.0957(4) 0.8282(3) 0.0459(14) Uani 1 1 d U . .
H134 H 0.9233 -0.1201 0.8227 0.055 Uiso 1 1 calc R . .
C135 C 0.8705(4) -0.0608(4) 0.7952(3) 0.0465(14) Uani 1 1 d U . .
H135 H 0.8931 -0.0609 0.7677 0.056 Uiso 1 1 calc R . .
C136 C 0.8196(4) -0.0257(4) 0.8023(3) 0.0448(13) Uani 1 1 d U . .
H136 H 0.8058 -0.0028 0.7791 0.054 Uiso 1 1 calc R . .
C137 C 0.7884(4) -0.0243(4) 0.8441(3) 0.0446(12) Uani 1 1 d U . .
H137 H 0.7541 0.0003 0.8500 0.054 Uiso 1 1 calc R . .
C138 C 0.8090(4) -0.0601(3) 0.8774(3) 0.0400(12) Uani 1 1 d U . .
C139 C 0.7848(4) -0.0601(3) 0.9256(3) 0.0406(12) Uani 1 1 d U . .
C140 C 0.7423(4) -0.0487(3) 0.9930(3) 0.0379(12) Uani 1 1 d U . .
C141 C 0.6987(4) -0.0256(3) 1.0282(3) 0.0380(12) Uani 1 1 d U . .
C142 C 0.7057(4) -0.0283(3) 1.0805(3) 0.0422(13) Uani 1 1 d U . .
H142 H 0.7410 -0.0469 1.0964 0.051 Uiso 1 1 calc R . .
C143 C 0.6577(4) -0.0019(3) 1.1080(3) 0.0434(14) Uani 1 1 d U . .
H143 H 0.6588 -0.0055 1.1418 0.052 Uiso 1 1 calc R . .
C144 C 0.6086(4) 0.0294(3) 1.0854(3) 0.0419(13) Uani 1 1 d U . .
H144 H 0.5775 0.0477 1.1040 0.050 Uiso 1 1 calc R . .
C145 C 0.6070(4) 0.0327(3) 1.0345(3) 0.0404(12) Uani 1 1 d U . .
C146 C 0.5616(4) 0.0647(3) 1.0033(3) 0.0380(11) Uani 1 1 d U . .
C147 C 0.4898(4) 0.1136(4) 0.9694(3) 0.0453(12) Uani 1 1 d U . .
C148 C 0.4330(4) 0.1481(4) 0.9580(3) 0.0451(12) Uani 1 1 d U . .
C149 C 0.3988(4) 0.1762(4) 0.9957(3) 0.0486(14) Uani 1 1 d U . .
H149 H 0.4148 0.1771 1.0312 0.058 Uiso 1 1 calc R . .
C150 C 0.3409(4) 0.2027(4) 0.9793(3) 0.0520(15) Uani 1 1 d U . .
H150 H 0.3168 0.2214 1.0037 0.062 Uiso 1 1 calc R . .
C151 C 0.3185(5) 0.2015(4) 0.9268(4) 0.0590(16) Uani 1 1 d U . .
H151 H 0.2782 0.2178 0.9148 0.071 Uiso 1 1 calc R . .
C152 C 0.3586(5) 0.1747(4) 0.8917(4) 0.0558(14) Uani 1 1 d U . .
H152 H 0.3454 0.1756 0.8565 0.067 Uiso 1 1 calc R . .
C153 C 0.5354(5) -0.1190(4) 0.8543(3) 0.0566(17) Uani 1 1 d U . .
H153 H 0.5363 -0.1327 0.8841 0.068 Uiso 1 1 calc R . .
C154 C 0.4924(6) -0.1575(5) 0.8038(4) 0.073(2) Uani 1 1 d U . .
H154 H 0.4627 -0.1960 0.8005 0.088 Uiso 1 1 calc R . .
C155 C 0.4936(5) -0.1389(5) 0.7581(4) 0.0718(18) Uani 1 1 d U . .
H155 H 0.4660 -0.1647 0.7241 0.086 Uiso 1 1 calc R . .
C156 C 0.5377(5) -0.0802(4) 0.7654(4) 0.0613(15) Uani 1 1 d U . .
H156 H 0.5401 -0.0659 0.7362 0.074 Uiso 1 1 calc R . .
C157 C 0.5773(4) -0.0441(4) 0.8160(3) 0.0480(13) Uani 1 1 d U . .
C158 C 0.6257(4) 0.0191(4) 0.8287(3) 0.0415(12) Uani 1 1 d U A .
C159 C 0.6946(4) 0.1023(3) 0.8308(3) 0.0378(11) Uani 1 1 d U A .
C160 C 0.7362(4) 0.1565(3) 0.8227(3) 0.0384(12) Uani 1 1 d U A .
C161 C 0.7405(4) 0.1695(4) 0.7753(3) 0.0465(13) Uani 1 1 d U . .
H161 H 0.7130 0.1410 0.7424 0.056 Uiso 1 1 calc R . .
C162 C 0.7858(5) 0.2250(4) 0.7774(3) 0.0532(14) Uani 1 1 d U . .
H162 H 0.7924 0.2324 0.7460 0.064 Uiso 1 1 calc R . .
C163 C 0.8217(4) 0.2701(4) 0.8273(3) 0.0492(13) Uani 1 1 d U . .
H163 H 0.8482 0.3095 0.8295 0.059 Uiso 1 1 calc R . .
C164 C 0.8164(4) 0.2543(3) 0.8731(3) 0.0410(12) Uani 1 1 d U A .
C165 C 0.8506(4) 0.2918(3) 0.9294(3) 0.0406(12) Uani 1 1 d U A .
C166 C 0.9039(5) 0.3571(4) 1.0034(3) 0.0493(12) Uani 1 1 d U A .
C167 C 0.9504(5) 0.4109(4) 1.0496(3) 0.0589(14) Uani 1 1 d U . .
C168 C 0.9934(12) 0.4606(9) 1.0431(8) 0.0632(18) Uani 0.465(5) 1 d PU A 2
H168 H 0.9906 0.4657 1.0095 0.076 Uiso 0.465(5) 1 calc PR A 2
C169 C 0.9547(10) 0.4738(8) 1.0456(7) 0.0636(16) Uani 0.535(5) 1 d PU A 1
H169 H 0.9305 0.4811 1.0145 0.076 Uiso 0.535(5) 1 calc PR A 1
C170 C 0.9947(11) 0.5204(9) 1.0882(7) 0.0677(18) Uani 0.535(5) 1 d PU A 1
H170 H 1.0051 0.5614 1.0865 0.081 Uiso 0.535(5) 1 calc PR A 1
C171 C 1.0465(12) 0.5073(10) 1.0935(8) 0.067(2) Uani 0.465(5) 1 d PU A 2
H171 H 1.0701 0.5464 1.0931 0.080 Uiso 0.465(5) 1 calc PR A 2
C172 C 1.0235(11) 0.5059(9) 1.1400(8) 0.069(2) Uani 0.535(5) 1 d PU A 1
H172 H 1.0514 0.5379 1.1708 0.083 Uiso 0.535(5) 1 calc PR A 1
C173 C 1.0585(13) 0.4918(10) 1.1375(9) 0.066(2) Uani 0.465(5) 1 d PU A 2
H173 H 1.1002 0.5127 1.1659 0.079 Uiso 0.465(5) 1 calc PR A 2
C174 C 1.0072(5) 0.4433(4) 1.1407(4) 0.0696(17) Uani 1 1 d U . .
H174 H 1.0264 0.4335 1.1717 0.084 Uiso 0.535(5) 1 calc PR A 1
C175 C 0.3758(5) -0.0371(5) 0.7599(4) 0.0719(18) Uani 1 1 d U . .
H175 H 0.3632 -0.0519 0.7867 0.086 Uiso 1 1 calc R . .
C176 C 0.3462(6) -0.0754(5) 0.7056(4) 0.080(2) Uani 1 1 d U . .
H176 H 0.3138 -0.1142 0.6972 0.096 Uiso 1 1 calc R . .
C177 C 0.3660(5) -0.0544(5) 0.6653(4) 0.0728(19) Uani 1 1 d U . .
H177 H 0.3485 -0.0791 0.6297 0.087 Uiso 1 1 calc R . .
C178 C 0.4130(5) 0.0050(4) 0.6800(4) 0.0623(15) Uani 1 1 d U . .
H178 H 0.4264 0.0210 0.6540 0.075 Uiso 1 1 calc R . .
C179 C 0.4402(5) 0.0408(4) 0.7348(3) 0.0575(14) Uani 1 1 d U . .
C180 C 0.4884(4) 0.1015(4) 0.7522(3) 0.0491(12) Uani 1 1 d U A .
C181 C 0.5515(4) 0.1861(4) 0.7550(3) 0.0470(12) Uani 1 1 d U A .
C182 C 0.5937(4) 0.2417(4) 0.7470(3) 0.0474(12) Uani 1 1 d U A .
C183 C 0.6067(5) 0.2505(4) 0.7002(3) 0.0557(14) Uani 1 1 d U . .
H183 H 0.5853 0.2196 0.6673 0.067 Uiso 1 1 calc R . .
C184 C 0.6529(5) 0.3069(4) 0.7037(3) 0.0566(15) Uani 1 1 d U . .
H184 H 0.6612 0.3143 0.6728 0.068 Uiso 1 1 calc R . .
C185 C 0.6857(5) 0.3513(4) 0.7523(3) 0.0591(14) Uani 1 1 d U . .
H185 H 0.7166 0.3887 0.7545 0.071 Uiso 1 1 calc R . .
C186 C 0.6729(5) 0.3403(4) 0.7977(3) 0.0512(12) Uani 1 1 d U A .
C187 C 0.7049(5) 0.3787(4) 0.8546(3) 0.0539(13) Uani 1 1 d U A .
C188 C 0.7572(5) 0.4424(4) 0.9257(4) 0.0628(14) Uani 1 1 d U . .
C189 C 0.7802(11) 0.5025(7) 0.9650(6) 0.0653(17) Uani 0.465(5) 1 d PDU A 2
C190 C 0.8167(9) 0.4923(7) 0.9741(5) 0.0647(16) Uani 0.535(5) 1 d PDU A 1
C192 C 0.9079(8) 0.5895(6) 1.0124(6) 0.0735(19) Uani 0.535(5) 1 d PDU A 1
H192 H 0.9401 0.6226 1.0087 0.088 Uiso 0.535(5) 1 calc PR A 1
C193 C 0.8513(9) 0.6097(7) 1.0005(6) 0.074(2) Uani 0.465(5) 1 d PDU A 2
H193 H 0.8754 0.6460 0.9955 0.089 Uiso 0.465(5) 1 calc PR A 2
C194 C 0.9011(9) 0.5894(7) 1.0622(6) 0.0737(18) Uani 0.535(5) 1 d PDU A 1
H194 H 0.9276 0.6231 1.0921 0.088 Uiso 0.535(5) 1 calc PR A 1
C195 C 0.8462(10) 0.6082(7) 1.0506(6) 0.073(2) Uani 0.465(5) 1 d PDU A 2
H195 H 0.8690 0.6434 1.0802 0.087 Uiso 0.465(5) 1 calc PR A 2
N92 N 0.7362(3) -0.0315(3) 0.9465(2) 0.0398(10) Uani 1 1 d U . .
C198 C 0.4467(5) 0.5864(4) 0.6609(4) 0.0659(18) Uani 1 1 d U . .
H198 H 0.4556 0.6073 0.6365 0.079 Uiso 1 1 calc R . .
C1A C 0.8191(10) 0.5551(7) 0.9578(6) 0.0667(16) Uani 0.465(5) 1 d PDU A 2
H1A H 0.8238 0.5541 0.9238 0.080 Uiso 0.465(5) 1 calc PR A 2
C1B C 0.8081(11) 0.5556(7) 1.0574(6) 0.0663(15) Uani 0.465(5) 1 d PDU A 2
H1B H 0.7991 0.5574 1.0903 0.080 Uiso 0.465(5) 1 calc PR A 2
C1C C 0.8672(9) 0.5406(7) 0.9681(5) 0.0696(18) Uani 0.535(5) 1 d PDU A 1
H1C H 0.8731 0.5394 0.9344 0.084 Uiso 0.535(5) 1 calc PR A 1
C1D C 0.8548(9) 0.5394(7) 1.0678(5) 0.0694(16) Uani 0.535(5) 1 d PDU A 1
H1D H 0.8513 0.5393 1.1017 0.083 Uiso 0.535(5) 1 calc PR A 1
Cl1 Cl 0.2427(3) 0.7975(3) 0.38813(16) 0.1441(17) Uani 1 1 d U B 2
Cl2 Cl 0.1751(3) 0.48069(19) 0.28364(16) 0.1263(14) Uani 1 1 d U . .
Cl3 Cl -0.30234(15) 0.28565(15) 0.32929(11) 0.0848(8) Uani 1 1 d U . .
Cl4 Cl 0.1335(5) 0.2202(3) 0.8007(2) 0.207(3) Uani 1 1 d U . .
Cl5 Cl 1.2972(3) 0.2368(3) 1.1432(2) 0.1650(18) Uani 1 1 d U . .
Cl6 Cl 0.82167(14) 0.07279(12) 0.22554(9) 0.0670(6) Uani 1 1 d U . .
Cu1 Cu -0.11490(5) 0.35771(4) 0.39686(4) 0.0432(2) Uani 1 1 d U . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0407(3) Uani 1 2 d SU . .
Cu3 Cu 0.08740(5) 0.18274(4) 0.36296(3) 0.0372(2) Uani 1 1 d U . .
Cu4 Cu 0.19626(5) 0.29241(4) 0.52339(3) 0.0368(2) Uani 1 1 d U . .
Cu5 Cu 0.32798(5) 0.47511(4) 0.55813(3) 0.0388(2) Uani 1 1 d U . .
Cu6 Cu 0.46674(7) 0.34644(5) 0.59949(4) 0.0588(3) Uani 1 1 d U . .
Cu7 Cu 0.33078(5) 0.16783(5) 0.58038(4) 0.0435(2) Uani 1 1 d U . .
Cu8 Cu 0.20497(6) 0.05247(5) 0.42105(4) 0.0553(3) Uani 1 1 d U . .
Cu9 Cu 1.12454(5) 0.14743(4) 1.07929(4) 0.0418(2) Uani 1 1 d U . .
Cu10 Cu 1.0000 0.0000 1.0000 0.0386(3) Uani 1 2 d SU . .
Cu11 Cu 0.89075(5) 0.30452(4) 1.08784(3) 0.0374(2) Uani 1 1 d U . .
Cu12 Cu 0.76681(4) 0.18054(4) 0.93800(3) 0.03238(19) Uani 1 1 d U A .
Cu13 Cu 0.64679(5) 0.01188(4) 0.93583(3) 0.0352(2) Uani 1 1 d U . .
Cu14 Cu 0.49103(6) 0.10766(6) 0.86258(4) 0.0605(3) Uani 1 1 d U . .
Cu15 Cu 0.61146(5) 0.27120(4) 0.86041(3) 0.0407(2) Uani 1 1 d U A .
Cu16 Cu 0.73542(6) 0.40630(5) 1.01559(4) 0.0586(3) Uani 1 1 d U . .
N1 N -0.1190(3) 0.2845(3) 0.4279(3) 0.0462(11) Uani 1 1 d U . .
N2 N -0.0469(3) 0.3158(3) 0.3630(2) 0.0429(11) Uani 1 1 d U . .
N3 N -0.0001(3) 0.3276(3) 0.3330(2) 0.0429(11) Uani 1 1 d U . .
N4 N 0.0143(3) 0.2392(3) 0.3542(2) 0.0408(11) Uani 1 1 d U . .
N5 N 0.1251(3) 0.2242(3) 0.3139(2) 0.0390(10) Uani 1 1 d U . .
N6 N 0.1752(3) 0.1467(3) 0.3560(2) 0.0394(10) Uani 1 1 d U . .
N7 N 0.2651(3) 0.1339(3) 0.3142(2) 0.0409(11) Uani 1 1 d U . .
N8 N 0.2086(3) 0.1036(3) 0.3721(2) 0.0415(10) Uani 1 1 d U . .
N9 N 0.2910(4) 0.0219(3) 0.3887(3) 0.0516(12) Uani 1 1 d U . .
N10 N -0.0216(4) 0.4470(3) 0.5489(3) 0.0466(11) Uani 1 1 d U . .
N11 N 0.0567(3) 0.4384(3) 0.4811(2) 0.0425(11) Uani 1 1 d U . .
N12 N 0.1068(3) 0.4305(3) 0.4519(2) 0.0422(10) Uani 1 1 d U . .
N13 N 0.1076(3) 0.3602(3) 0.4977(2) 0.0419(11) Uani 1 1 d U . .
N14 N 0.2222(3) 0.3207(3) 0.4608(2) 0.0374(10) Uani 1 1 d U . .
N15 N 0.2862(3) 0.2432(3) 0.5072(2) 0.0415(10) Uani 1 1 d U . .
N16 N 0.3253(3) 0.2023(3) 0.5216(2) 0.0393(10) Uani 1 1 d U . .
N17 N 0.3593(3) 0.2228(3) 0.4522(2) 0.0404(10) Uani 1 1 d U . .
N18 N 0.4228(4) 0.1326(3) 0.5401(3) 0.0489(12) Uani 1 1 d U . .
N19 N 0.1178(4) 0.5731(3) 0.6384(3) 0.0482(12) Uani 1 1 d U . .
N20 N 0.1675(4) 0.5913(3) 0.5601(2) 0.0453(12) Uani 1 1 d U . .
N21 N 0.1994(4) 0.5971(3) 0.5204(2) 0.0468(12) Uani 1 1 d U . .
N22 N 0.2415(3) 0.5251(3) 0.5572(2) 0.0438(11) Uani 1 1 d U . .
N23 N 0.3358(3) 0.5075(3) 0.4984(2) 0.0431(11) Uani 1 1 d U . .
N24 N 0.4018(3) 0.4302(3) 0.5314(2) 0.0419(10) Uani 1 1 d U . .
N25 N 0.4401(3) 0.3867(3) 0.5420(2) 0.0424(10) Uani 1 1 d U . .
N26 N 0.4637(3) 0.4091(3) 0.4696(2) 0.0432(11) Uani 1 1 d U . .
H26 H 0.4799 0.4086 0.4420 0.052 Uiso 1 1 calc R . .
N27 N 0.5359(4) 0.3103(3) 0.5463(3) 0.0475(11) Uani 1 1 d U . .
N28 N 0.0161(3) 0.0831(3) 0.3429(3) 0.0436(11) Uani 1 1 d U . .
N29 N 0.0849(3) 0.1736(3) 0.4335(2) 0.0398(10) Uani 1 1 d U . .
N30 N 0.0622(3) 0.1177(3) 0.4883(3) 0.0448(11) Uani 1 1 d U . .
N31 N 0.1179(3) 0.2099(3) 0.4838(2) 0.0386(10) Uani 1 1 d U . .
N32 N 0.1812(3) 0.2601(3) 0.5836(2) 0.0421(10) Uani 1 1 d U . .
N33 N 0.2575(3) 0.3640(3) 0.5883(2) 0.0392(10) Uani 1 1 d U . .
N34 N 0.3122(4) 0.3992(3) 0.6776(2) 0.0462(11) Uani 1 1 d U . .
N35 N 0.3038(3) 0.4211(3) 0.6006(2) 0.0433(11) Uani 1 1 d U . .
N36 N 0.4002(4) 0.5310(3) 0.6417(3) 0.0542(13) Uani 1 1 d U . .
N37 N 0.1332(4) -0.0368(3) 0.4077(3) 0.0579(12) Uani 1 1 d U . .
N38 N 0.2131(4) 0.0533(3) 0.4954(3) 0.0507(11) Uani 1 1 d U . .
N39 N 0.1860(4) 0.0011(3) 0.5530(3) 0.0560(13) Uani 1 1 d U . .
N40 N 0.2522(4) 0.0890(3) 0.5465(3) 0.0498(11) Uani 1 1 d U . .
N41 N 0.3180(4) 0.1418(3) 0.6434(3) 0.0485(11) Uani 1 1 d U . .
N42 N 0.3911(4) 0.2432(3) 0.6397(2) 0.0478(11) Uani 1 1 d U . .
N43 N 0.4367(4) 0.2903(3) 0.7287(3) 0.0507(11) Uani 1 1 d U . .
N44 N 0.4355(4) 0.3009(3) 0.6465(2) 0.0473(11) Uani 1 1 d U . .
N45 N 0.5295(4) 0.4134(3) 0.6851(3) 0.0568(12) Uani 1 1 d U . .
N46 N 1.0993(3) 0.1913(3) 1.0236(2) 0.0456(11) Uani 1 1 d U C .
N47 N 1.0479(3) 0.1878(3) 1.1029(2) 0.0427(11) Uani 1 1 d U C .
N48 N 1.0165(3) 0.1924(3) 1.1455(2) 0.0426(11) Uani 1 1 d U . .
N49 N 0.9665(3) 0.2469(3) 1.0936(2) 0.0411(10) Uani 1 1 d U A .
N50 N 0.8803(3) 0.2859(3) 1.1537(2) 0.0415(10) Uani 1 1 d U A .
N51 N 0.8052(3) 0.3430(3) 1.1015(2) 0.0436(11) Uani 1 1 d U A .
N52 N 0.7295(4) 0.3654(3) 1.1529(3) 0.0500(12) Uani 1 1 d U . .
N53 N 0.7570(4) 0.3738(3) 1.0771(3) 0.0482(11) Uani 1 1 d U A .
N54 N 0.6515(4) 0.4362(3) 1.0535(3) 0.0578(12) Uani 1 1 d U A .
N55 N 1.0067(3) 0.0307(3) 0.9349(2) 0.0366(10) Uani 1 1 d U . .
N56 N 0.9317(3) 0.0559(3) 1.0048(2) 0.0407(10) Uani 1 1 d U . .
N57 N 0.8865(3) 0.0720(3) 1.0372(2) 0.0404(10) Uani 1 1 d U . .
N58 N 0.8675(3) 0.1166(3) 0.9706(2) 0.0384(10) Uani 1 1 d U . .
H12 H 0.8500 0.1378 0.9504 0.046 Uiso 1 1 calc R . .
N59 N 0.7555(3) 0.1672(3) 1.0091(2) 0.0342(9) Uani 1 1 d U . .
N60 N 0.6719(3) 0.2220(3) 0.9495(2) 0.0365(10) Uani 1 1 d U . .
N61 N 0.6047(3) 0.2524(3) 1.0061(2) 0.0393(10) Uani 1 1 d U . .
N62 N 0.6218(3) 0.2502(3) 0.9264(2) 0.0398(10) Uani 1 1 d U . .
N63 N 0.5145(4) 0.3031(3) 0.8950(3) 0.0467(11) Uani 1 1 d U . .
N64 N 0.8572(3) -0.0959(3) 0.8695(2) 0.0414(11) Uani 1 1 d U . .
N65 N 0.8168(3) -0.0925(3) 0.9555(2) 0.0406(11) Uani 1 1 d U . .
N67 N 0.6497(3) 0.0045(3) 1.0071(2) 0.0363(10) Uani 1 1 d U . .
N68 N 0.5701(3) 0.0587(3) 0.9542(2) 0.0385(10) Uani 1 1 d U . .
N69 N 0.5127(3) 0.0983(3) 1.0152(2) 0.0402(11) Uani 1 1 d U . .
H69 H 0.4990 0.1080 1.0443 0.048 Uiso 1 1 calc R . .
N70 N 0.5238(3) 0.0908(3) 0.9317(2) 0.0402(10) Uani 1 1 d U . .
N71 N 0.4136(4) 0.1486(3) 0.9063(3) 0.0486(12) Uani 1 1 d U . .
N72 N 0.9637(4) 0.3970(3) 1.0966(3) 0.0564(12) Uani 1 1 d U A .
N73 N 0.8743(3) 0.3064(3) 1.0140(2) 0.0402(10) Uani 1 1 d U A .
N74 N 0.8928(4) 0.3510(3) 0.9511(3) 0.0479(11) Uani 1 1 d U . .
N75 N 0.8392(3) 0.2636(3) 0.9657(2) 0.0374(10) Uani 1 1 d U . .
N76 N 0.7750(3) 0.1987(3) 0.8699(2) 0.0369(10) Uani 1 1 d U . .
N77 N 0.7052(3) 0.1017(3) 0.8820(2) 0.0350(10) Uani 1 1 d U . .
N78 N 0.6615(3) 0.0488(3) 0.8803(2) 0.0363(10) Uani 1 1 d U A .
N79 N 0.6452(3) 0.0492(3) 0.7951(2) 0.0394(11) Uani 1 1 d U . .
N80 N 0.5751(3) -0.0628(3) 0.8598(2) 0.0469(12) Uani 1 1 d U . .
N81 N 0.8135(8) 0.4894(6) 1.0236(5) 0.0649(15) Uani 0.535(5) 1 d PDU A 1
N82 N 0.7830(9) 0.4999(6) 1.0162(6) 0.0648(16) Uani 0.465(5) 1 d PDU A 2
N83 N 0.7207(4) 0.3957(3) 0.9381(3) 0.0528(12) Uani 1 1 d U A .
N84 N 0.7475(4) 0.4340(4) 0.8741(3) 0.0635(13) Uani 1 1 d U A .
N85 N 0.6864(4) 0.3535(3) 0.8900(2) 0.0474(11) Uani 1 1 d U . .
N86 N 0.6262(4) 0.2869(3) 0.7938(2) 0.0476(11) Uani 1 1 d U . .
N87 N 0.5538(3) 0.1900(3) 0.8055(2) 0.0442(11) Uani 1 1 d U . .
N88 N 0.5117(3) 0.1346(3) 0.8037(2) 0.0447(11) Uani 1 1 d U A .
N89 N 0.5107(4) 0.1318(3) 0.7198(3) 0.0519(12) Uani 1 1 d U . .
N90 N 0.4209(4) 0.0188(4) 0.7733(3) 0.0627(14) Uani 1 1 d U . .
N91 N 0.7901(3) -0.0851(3) 0.9994(2) 0.0399(11) Uani 1 1 d U . .
O1 O 1.3395(7) 0.2878(7) 1.1823(5) 0.205(5) Uani 1 1 d U C 2
O2 O 0.0826(14) 0.1803(12) 0.7537(9) 0.173(5) Uani 0.535(5) 1 d PU A 1
O3 O 0.7913(5) 0.0107(4) 0.2224(4) 0.117(3) Uani 1 1 d U D 2
O4 O 0.2267(9) 0.7277(9) 0.3830(6) 0.210(5) Uani 1 1 d U . .
O5 O 0.1572(9) 0.1585(7) 0.8343(6) 0.211(4) Uani 1 1 d U A 2
O6 O -0.2259(4) 0.2979(3) 0.3330(3) 0.0754(15) Uani 1 1 d U . .
O7 O -0.3509(6) 0.2605(5) 0.2827(4) 0.152(4) Uani 1 1 d U . .
O8 O -0.3228(6) 0.3255(5) 0.3711(4) 0.143(3) Uani 1 1 d U . .
O9 O -0.3162(6) 0.2365(5) 0.3543(4) 0.141(3) Uani 1 1 d U . .
O10 O 0.1460(8) 0.4412(6) 0.2372(5) 0.185(4) Uani 1 1 d U . .
O11 O 0.1564(6) 0.4764(5) 0.3317(4) 0.137(3) Uani 1 1 d U . .
O12 O 0.2412(6) 0.4506(5) 0.3015(4) 0.136(3) Uani 1 1 d U . .
O13 O 0.2081(7) 0.5403(5) 0.2915(5) 0.156(3) Uani 1 1 d U . .
O14 O 1.2204(4) 0.2281(3) 1.1334(3) 0.0801(16) Uani 1 1 d U C .
O15 O 1.3239(8) 0.1874(7) 1.1791(6) 0.197(4) Uani 1 1 d U C .
O16 O 1.3332(8) 0.2093(7) 1.1052(6) 0.204(5) Uani 1 1 d U C .
O17 O 0.8615(5) 0.1115(4) 0.2763(3) 0.112(3) Uani 1 1 d U D .
O18 O 0.8721(5) 0.0686(4) 0.1932(4) 0.109(2) Uani 1 1 d U D .
O19 O 0.7646(4) 0.1019(3) 0.2047(3) 0.0815(19) Uani 1 1 d U D .
O20 O 0.1499(18) 0.2652(14) 0.8504(10) 0.185(5) Uani 0.465(5) 1 d PU A 2
O21 O 0.2218(9) 0.2425(7) 0.7993(5) 0.190(4) Uani 1 1 d U A .
O22 O 0.0949(15) 0.2538(13) 0.7564(9) 0.155(4) Uani 0.465(5) 1 d PU A 2
O23 O 0.2329(7) 0.8368(7) 0.4354(5) 0.186(4) Uani 1 1 d U B 2
O24 O 0.3193(7) 0.8142(7) 0.3928(5) 0.164(3) Uani 1 1 d U B 2
O25 O 0.2100(7) 0.8227(7) 0.3472(5) 0.187(4) Uani 1 1 d U B 2
O26 O 0.0629(16) 0.2294(13) 0.8162(10) 0.184(5) Uani 0.535(5) 1 d PU A 1
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
N1 C1 C2 121.3(8) . .
N1 C1 H1 119.3 . .
C2 C1 H1 119.4 . .
C1 C2 C3 121.4(9) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C2 C3 C4 118.2(8) . .
C2 C3 H3 121.0 . .
C4 C3 H3 120.8 . .
C5 C4 C3 118.2(7) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
N1 C5 C4 123.4(7) . .
N1 C5 C6 112.0(6) . .
C4 C5 C6 124.5(7) . .
N2 C6 N4 111.9(6) . .
N2 C6 C5 117.0(6) . .
N4 C6 C5 131.1(7) . .
N3 C7 N4 113.6(6) . .
N3 C7 C8 128.1(7) . .
N4 C7 C8 118.3(6) . .
N5 C8 C9 119.1(7) . .
N5 C8 C7 110.7(6) . .
C9 C8 C7 130.1(7) . .
C8 C9 C10 119.0(7) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 120.4(7) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 118.8(7) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
N5 C12 C11 120.5(7) . .
N5 C12 C13 110.2(6) . .
C11 C12 C13 129.2(7) . .
N7 C13 N6 112.0(6) . .
N7 C13 C12 131.7(6) . .
N6 C13 C12 116.3(6) . .
N8 C14 N7 113.9(6) . .
N8 C14 C15 119.7(7) . .
N7 C14 C15 126.2(7) . .
N9 C15 C16 122.9(7) . .
N9 C15 C14 113.1(6) . .
C16 C15 C14 123.6(7) . .
C17 C16 C15 118.2(8) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
C18 C17 C16 120.1(8) . .
C18 C17 H17 119.9 . .
C16 C17 H17 120.0 . .
C17 C18 C19 119.2(8) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
N9 C19 C18 121.3(8) . .
N9 C19 H19 119.4 . .
C18 C19 H19 119.3 . .
N10 C20 C21 123.9(8) . .
N10 C20 H20 118.1 . .
C21 C20 H20 118.0 . .
C22 C21 C20 117.5(8) . .
C22 C21 H21 121.2 . .
C20 C21 H21 121.2 . .
C21 C22 C23 119.4(8) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C24 C23 C22 119.7(8) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 N10 123.0(7) . .
C23 C24 C25 124.4(7) . .
N10 C24 C25 112.6(7) . .
N11 C25 N13 112.9(7) . .
N11 C25 C24 116.1(6) . .
N13 C25 C24 131.0(7) . .
N12 C26 N13 115.0(6) . .
N12 C26 C27 123.4(7) . .
N13 C26 C27 121.6(6) . .
N14 C27 C28 122.0(6) . .
N14 C27 C26 116.4(6) . .
C28 C27 C26 121.6(6) . .
C29 C28 C27 119.4(7) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 119.9(7) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.1 . .
C31 C30 C29 118.8(7) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C30 C31 N14 121.6(6) . .
C30 C31 C32 123.1(6) . .
N14 C31 C32 115.3(6) . .
N17 C32 N15 114.8(6) . .
N17 C32 C31 127.0(6) . .
N15 C32 C31 118.2(6) . .
N16 C33 N17 113.1(6) . .
N16 C33 C34 119.0(6) . .
N17 C33 C34 128.0(7) . .
N18 C34 C35 123.9(7) . .
N18 C34 C33 113.0(6) . .
C35 C34 C33 123.2(7) . .
C36 C35 C34 118.3(8) . .
C36 C35 H35 120.8 . .
C34 C35 H35 120.8 . .
C35 C36 C37 118.6(8) . .
C35 C36 H36 120.7 . .
C37 C36 H36 120.7 . .
C38 C37 C36 119.8(8) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
N18 C38 C37 122.2(8) . .
N18 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
N19 C39 C40 121.3(8) . .
N19 C39 H39 119.4 . .
C40 C39 H39 119.4 . .
C41 C40 C39 119.5(9) . .
C41 C40 H40 120.3 . .
C39 C40 H40 120.2 . .
C40 C41 C42 119.9(8) . .
C40 C41 H41 120.1 . .
C42 C41 H41 120.1 . .
C43 C42 C41 118.1(8) . .
C43 C42 H42 120.9 . .
C41 C42 H42 120.9 . .
N19 C43 C42 122.2(7) . .
N19 C43 C44 112.0(6) . .
C42 C43 C44 125.7(7) . .
N22 C44 N20 111.5(7) . .
N22 C44 C43 131.8(7) . .
N20 C44 C43 116.7(6) . .
N21 C45 N22 114.1(7) . .
N21 C45 C46 126.4(7) . .
N22 C45 C46 119.6(6) . .
N23 C46 C47 120.9(7) . .
N23 C46 C45 111.4(6) . .
C47 C46 C45 127.7(7) . .
C48 C47 C46 117.8(7) . .
C48 C47 H47 121.1 . .
C46 C47 H47 121.1 . .
C47 C48 C49 121.5(7) . .
C47 C48 H48 119.2 . .
C49 C48 H48 119.3 . .
C50 C49 C48 118.2(7) . .
C50 C49 H49 120.9 . .
C48 C49 H49 120.9 . .
N23 C50 C49 121.2(7) . .
N23 C50 C51 110.5(6) . .
C49 C50 C51 128.2(7) . .
N26 C51 N24 113.6(6) . .
N26 C51 C50 130.3(6) . .
N24 C51 C50 115.9(6) . .
N26 C52 N25 113.1(6) . .
N26 C52 C53 127.4(7) . .
N25 C52 C53 119.5(7) . .
N27 C53 C54 121.2(7) . .
N27 C53 C52 116.0(7) . .
C54 C53 C52 122.7(7) . .
C53 C54 C55 120.2(8) . .
C53 C54 H54 119.8 . .
C55 C54 H54 119.9 . .
C56 C55 C54 117.4(8) . .
C56 C55 H55 121.3 . .
C54 C55 H55 121.3 . .
C57 C56 C55 118.5(8) . .
C57 C56 H56 120.7 . .
C55 C56 H56 120.8 . .
N27 C57 C56 125.2(8) . .
N27 C57 H57 117.4 . .
C56 C57 H57 117.4 . .
N37 C58 C59 120.2(9) . .
N37 C58 H58 119.9 . .
C59 C58 H58 119.9 . .
C60 C59 C58 119.0(10) . .
C60 C59 H59 120.6 . .
C58 C59 H59 120.5 . .
C61 C60 C59 119.9(10) . .
C61 C60 H60 120.1 . .
C59 C60 H60 120.0 . .
C60 C61 C62 120.0(10) . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
N37 C62 C61 122.3(9) . .
N37 C62 C63 113.8(8) . .
C61 C62 C63 123.9(8) . .
N38 C63 N39 112.9(8) . .
N38 C63 C62 118.4(7) . .
N39 C63 C62 128.5(8) . .
N40 C64 N39 115.0(7) . .
N40 C64 C65 115.5(8) . .
N39 C64 C65 129.3(7) . .
N41 C65 C66 120.5(8) . .
N41 C65 C64 109.4(7) . .
C66 C65 C64 130.0(8) . .
C65 C66 C67 118.1(8) . .
C65 C66 H66 121.0 . .
C67 C66 H66 120.9 . .
C68 C67 C66 120.2(8) . .
C68 C67 H67 119.9 . .
C66 C67 H67 119.9 . .
C67 C68 C69 120.3(9) . .
C67 C68 H68 119.9 . .
C69 C68 H68 119.8 . .
N41 C69 C68 118.4(8) . .
N41 C69 C70 112.9(7) . .
C68 C69 C70 128.7(8) . .
N43 C70 N42 114.6(7) . .
N43 C70 C69 131.2(7) . .
N42 C70 C69 114.2(7) . .
N44 C71 N43 115.5(8) . .
N44 C71 C72 119.1(7) . .
N43 C71 C72 125.3(7) . .
N45 C72 C73 121.4(8) . .
N45 C72 C71 115.6(7) . .
C73 C72 C71 123.0(8) . .
C74 C73 C72 119.2(9) . .
C74 C73 H73 120.5 . .
C72 C73 H73 120.4 . .
C73 C74 C75 119.3(9) . .
C73 C74 H74 120.3 . .
C75 C74 H74 120.4 . .
C76 C75 C74 120.3(10) . .
C76 C75 H75 119.8 . .
C74 C75 H75 119.9 . .
C75 C76 N45 122.7(9) . .
C75 C76 H76 118.7 . .
N45 C76 H76 118.6 . .
N28 C77 C78 123.1(8) . .
N28 C77 H77 118.4 . .
C78 C77 H77 118.5 . .
C77 C78 C79 119.9(9) . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.1 . .
C78 C79 C80 118.4(9) . .
C78 C79 H79 120.8 . .
C80 C79 H79 120.8 . .
C79 C80 C81 119.6(8) . .
C79 C80 H80 120.2 . .
C81 C80 H80 120.2 . .
N28 C81 C80 120.8(7) . .
N28 C81 C82 115.3(7) . .
C80 C81 C82 123.9(7) . .
N30 C82 N29 114.1(7) . .
N30 C82 C81 128.9(7) . .
N29 C82 C81 117.0(7) . .
N30 C83 N31 114.4(7) . .
N30 C83 C84 129.2(7) . .
N31 C83 C84 116.2(7) . .
N32 C84 C85 123.2(7) . .
N32 C84 C83 110.4(6) . .
C85 C84 C83 126.4(7) . .
C84 C85 C86 117.4(8) . .
C84 C85 H85 121.3 . .
C86 C85 H85 121.3 . .
C87 C86 C85 120.8(8) . .
C87 C86 H86 119.6 . .
C85 C86 H86 119.6 . .
C86 C87 C88 118.2(8) . .
C86 C87 H87 120.9 . .
C88 C87 H87 120.9 . .
N32 C88 C87 119.9(7) . .
N32 C88 C89 111.4(6) . .
C87 C88 C89 128.7(7) . .
N34 C89 N33 113.2(7) . .
N34 C89 C88 130.9(7) . .
N33 C89 C88 115.9(7) . .
N34 C90 N35 111.8(7) . .
N34 C90 C91 130.4(7) . .
N35 C90 C91 117.8(7) . .
N36 C91 C92 121.8(8) . .
N36 C91 C90 115.7(7) . .
C92 C91 C90 122.5(8) . .
C91 C92 C93 118.6(9) . .
C91 C92 H92 120.7 . .
C93 C92 H92 120.7 . .
C94 C93 C92 117.3(9) . .
C94 C93 H93 121.3 . .
C92 C93 H93 121.4 . .
C198 C94 C93 119.2(10) . .
C198 C94 H94 120.4 . .
C93 C94 H94 120.4 . .
C97 C96 N46 120.8(7) . .
C97 C96 H96 119.6 . .
N46 C96 H96 119.6 . .
C96 C97 C98 120.9(7) . .
C96 C97 H97 119.5 . .
C98 C97 H97 119.6 . .
C99 C98 C97 119.3(8) . .
C99 C98 H98 120.3 . .
C97 C98 H98 120.4 . .
C98 C99 C100 118.3(7) . .
C98 C99 H99 120.9 . .
C100 C99 H99 120.8 . .
N46 C100 C99 121.7(7) . .
N46 C100 C101 112.3(7) . .
C99 C100 C101 126.1(7) . .
N47 C101 N49 113.7(6) . .
N47 C101 C100 115.1(6) . .
N49 C101 C100 131.2(7) . .
N48 C102 N49 114.3(6) . .
N48 C102 C103 126.9(6) . .
N49 C102 C103 118.8(6) . .
N50 C103 C104 121.1(7) . .
N50 C103 C102 112.1(6) . .
C104 C103 C102 126.5(7) . .
C103 C104 C105 117.8(7) . .
C103 C104 H104 121.1 . .
C105 C104 H104 121.1 . .
C106 C105 C104 119.6(7) . .
C106 C105 H105 120.2 . .
C104 C105 H105 120.2 . .
C105 C106 C107 117.2(7) . .
C105 C106 H106 121.4 . .
C107 C106 H106 121.4 . .
N50 C107 C106 123.5(7) . .
N50 C107 C108 110.5(6) . .
C106 C107 C108 125.9(7) . .
N51 C108 N52 113.4(7) . .
N51 C108 C107 115.5(6) . .
N52 C108 C107 130.7(7) . .
N52 C109 N53 114.4(7) . .
N52 C109 C110 127.3(7) . .
N53 C109 C110 118.3(7) . .
N54 C110 C111 123.7(8) . .
N54 C110 C109 114.6(7) . .
C111 C110 C109 121.6(8) . .
C110 C111 C112 118.3(9) . .
C110 C111 H111 120.8 . .
C112 C111 H111 120.9 . .
C111 C112 C113 117.1(9) . .
C111 C112 H112 121.4 . .
C113 C112 H112 121.5 . .
C114 C113 C112 120.5(9) . .
C114 C113 H113 119.7 . .
C112 C113 H113 119.8 . .
N54 C114 C113 121.9(9) . .
N54 C114 H114 119.0 . .
C113 C114 H114 119.0 . .
N55 C115 C116 122.2(7) . .
N55 C115 H115 118.9 . .
C116 C115 H115 118.9 . .
C117 C116 C115 119.2(7) . .
C117 C116 H116 120.4 . .
C115 C116 H116 120.4 . .
C116 C117 C118 118.4(7) . .
C116 C117 H117 120.8 . .
C118 C117 H117 120.8 . .
C119 C118 C117 118.9(7) . .
C119 C118 H118 120.6 . .
C117 C118 H118 120.5 . .
C118 C119 N55 122.6(7) . .
C118 C119 C120 124.4(7) . .
N55 C119 C120 112.9(6) . .
N56 C120 N58 111.7(6) . .
N56 C120 C119 116.6(6) . .
N58 C120 C119 131.8(6) . .
N57 C121 N58 114.1(6) . .
N57 C121 C122 121.2(6) . .
N58 C121 C122 124.7(6) . .
N59 C122 C123 120.9(6) . .
N59 C122 C121 116.5(6) . .
C123 C122 C121 122.6(6) . .
C124 C123 C122 121.8(7) . .
C124 C123 H123 119.1 . .
C122 C123 H123 119.1 . .
C125 C124 C123 118.7(7) . .
C125 C124 H124 120.7 . .
C123 C124 H124 120.7 . .
C124 C125 C126 119.7(6) . .
C124 C125 H125 120.1 . .
C126 C125 H125 120.2 . .
N59 C126 C125 121.7(6) . .
N59 C126 C127 115.1(6) . .
C125 C126 C127 123.2(6) . .
N61 C127 N60 113.3(6) . .
N61 C127 C126 128.8(6) . .
N60 C127 C126 117.9(6) . .
N61 C128 N62 112.4(6) . .
N61 C128 C129 131.3(7) . .
N62 C128 C129 116.2(6) . .
N63 C129 C130 122.6(7) . .
N63 C129 C128 114.0(6) . .
C130 C129 C128 123.4(7) . .
C131 C130 C129 118.1(8) . .
C131 C130 H130 121.0 . .
C129 C130 H130 120.9 . .
C132 C131 C130 120.8(8) . .
C132 C131 H131 119.6 . .
C130 C131 H131 119.6 . .
C131 C132 C133 117.3(8) . .
C131 C132 H132 121.4 . .
C133 C132 H132 121.3 . .
N63 C133 C132 124.3(8) . .
N63 C133 H133 117.8 . .
C132 C133 H133 117.9 . .
C135 C134 N64 121.3(7) . .
C135 C134 H134 119.3 . .
N64 C134 H134 119.3 . .
C136 C135 C134 120.0(7) . .
C136 C135 H135 120.0 . .
C134 C135 H135 120.0 . .
C135 C136 C137 119.6(7) . .
C135 C136 H136 120.2 . .
C137 C136 H136 120.2 . .
C136 C137 C138 118.8(7) . .
C136 C137 H137 120.6 . .
C138 C137 H137 120.6 . .
N64 C138 C137 121.7(7) . .
N64 C138 C139 113.1(6) . .
C137 C138 C139 125.2(7) . .
N65 C139 N92 112.5(6) . .
N65 C139 C138 116.2(6) . .
N92 C139 C138 131.3(7) . .
N91 C140 N92 113.8(6) . .
N91 C140 C141 127.8(6) . .
N92 C140 C141 118.4(6) . .
N67 C141 C142 119.9(6) . .
N67 C141 C140 112.8(6) . .
C142 C141 C140 127.2(6) . .
C141 C142 C143 117.7(7) . .
C141 C142 H142 121.1 . .
C143 C142 H142 121.1 . .
C144 C143 C142 120.8(7) . .
C144 C143 H143 119.6 . .
C142 C143 H143 119.6 . .
C143 C144 C145 118.2(7) . .
C143 C144 H144 120.9 . .
C145 C144 H144 120.9 . .
N67 C145 C144 120.9(7) . .
N67 C145 C146 111.1(6) . .
C144 C145 C146 128.0(7) . .
N69 C146 N68 113.9(6) . .
N69 C146 C145 131.0(6) . .
N68 C146 C145 115.1(6) . .
N70 C147 N69 113.1(6) . .
N70 C147 C148 120.1(7) . .
N69 C147 C148 126.7(7) . .
N71 C148 C149 122.4(7) . .
N71 C148 C147 114.2(6) . .
C149 C148 C147 123.3(7) . .
C150 C149 C148 118.5(8) . .
C150 C149 H149 120.8 . .
C148 C149 H149 120.8 . .
C151 C150 C149 120.1(8) . .
C151 C150 H150 120.0 . .
C149 C150 H150 120.0 . .
C150 C151 C152 117.9(8) . .
C150 C151 H151 121.1 . .
C152 C151 H151 121.1 . .
N71 C152 C151 123.1(8) . .
N71 C152 H152 118.4 . .
C151 C152 H152 118.5 . .
N80 C153 C154 120.1(8) . .
N80 C153 H153 120.0 . .
C154 C153 H153 119.9 . .
C153 C154 C155 120.6(9) . .
C153 C154 H154 119.7 . .
C155 C154 H154 119.7 . .
C156 C155 C154 117.4(9) . .
C156 C155 H155 121.3 . .
C154 C155 H155 121.3 . .
C157 C156 C155 119.1(9) . .
C157 C156 H156 120.4 . .
C155 C156 H156 120.4 . .
N80 C157 C156 122.6(8) . .
N80 C157 C158 113.5(6) . .
C156 C157 C158 123.9(8) . .
N79 C158 N78 113.6(6) . .
N79 C158 C157 129.0(7) . .
N78 C158 C157 117.1(6) . .
N77 C159 N79 112.4(6) . .
N77 C159 C160 116.2(6) . .
N79 C159 C160 131.4(6) . .
N76 C160 C161 119.5(7) . .
N76 C160 C159 110.5(6) . .
C161 C160 C159 130.0(7) . .
C162 C161 C160 119.7(7) . .
C162 C161 H161 120.1 . .
C160 C161 H161 120.2 . .
C161 C162 C163 119.5(7) . .
C161 C162 H162 120.3 . .
C163 C162 H162 120.3 . .
C164 C163 C162 118.0(7) . .
C164 C163 H163 121.0 . .
C162 C163 H163 121.0 . .
N76 C164 C163 121.1(7) . .
N76 C164 C165 110.3(6) . .
C163 C164 C165 128.6(7) . .
N75 C165 N74 113.5(6) . .
N75 C165 C164 116.0(6) . .
N74 C165 C164 130.5(6) . .
N73 C166 N74 114.7(7) . .
N73 C166 C167 117.2(7) . .
N74 C166 C167 127.9(7) . .
C168 C167 N72 121.7(12) . .
C168 C167 C169 34.9(10) . .
N72 C167 C169 124.3(10) . .
C168 C167 C166 122.0(11) . .
N72 C167 C166 113.2(7) . .
C169 C167 C166 118.7(10) . .
C167 C168 C171 116.3(17) . .
C167 C168 H168 121.9 . .
C171 C168 H168 121.8 . .
C170 C169 C167 116.8(17) . .
C170 C169 H169 121.6 . .
C167 C169 H169 121.6 . .
C169 C170 C172 118.7(18) . .
C169 C170 H170 120.6 . .
C172 C170 H170 120.7 . .
C173 C171 C168 119(2) . .
C173 C171 H171 120.6 . .
C168 C171 H171 120.5 . .
C174 C172 C170 118.9(15) . .
C174 C172 H172 120.5 . .
C170 C172 H172 120.6 . .
C171 C173 C174 117.8(19) . .
C171 C173 H173 121.0 . .
C174 C173 H173 121.2 . .
N72 C174 C173 122.2(12) . .
N72 C174 C172 120.7(12) . .
C173 C174 C172 32.8(10) . .
N72 C174 H174 119.6 . .
C173 C174 H174 108.1 . .
C172 C174 H174 119.7 . .
N90 C175 C176 122.1(10) . .
N90 C175 H175 119.0 . .
C176 C175 H175 119.0 . .
C177 C176 C175 119.4(10) . .
C177 C176 H176 120.3 . .
C175 C176 H176 120.2 . .
C176 C177 C178 117.9(9) . .
C176 C177 H177 121.0 . .
C178 C177 H177 121.0 . .
C177 C178 C179 119.6(9) . .
C177 C178 H178 120.2 . .
C179 C178 H178 120.2 . .
N90 C179 C178 121.2(9) . .
N90 C179 C180 116.5(8) . .
C178 C179 C180 122.2(8) . .
N88 C180 N89 114.0(8) . .
N88 C180 C179 121.0(7) . .
N89 C180 C179 124.9(7) . .
N87 C181 N89 113.8(7) . .
N87 C181 C182 115.3(7) . .
N89 C181 C182 130.9(7) . .
N86 C182 C183 119.3(8) . .
N86 C182 C181 111.2(6) . .
C183 C182 C181 129.3(8) . .
C182 C183 C184 118.2(8) . .
C182 C183 H183 120.9 . .
C184 C183 H183 120.9 . .
C185 C184 C183 120.5(8) . .
C185 C184 H184 119.8 . .
C183 C184 H184 119.7 . .
C186 C185 C184 119.6(9) . .
C186 C185 H185 120.2 . .
C184 C185 H185 120.2 . .
N86 C186 C185 119.6(8) . .
N86 C186 C187 110.5(7) . .
C185 C186 C187 129.9(8) . .
N84 C187 N85 115.1(8) . .
N84 C187 C186 128.9(8) . .
N85 C187 C186 116.0(8) . .
N84 C187 C188 40.3(5) . .
N85 C187 C188 74.9(5) . .
C186 C187 C188 169.1(7) . .
N84 C188 N83 115.2(8) . .
N84 C188 C189 123.6(10) . .
N83 C188 C189 117.3(10) . .
N84 C188 C190 129.1(9) . .
N83 C188 C190 114.4(9) . .
C189 C188 C190 29.6(9) . .
N84 C188 C187 39.1(5) . .
N83 C188 C187 76.1(6) . .
C189 C188 C187 157.0(11) . .
C190 C188 C187 163.9(9) . .
N82 C189 C1A 119.8(12) . .
N82 C189 C188 113.3(12) . .
C1A C189 C188 123.6(13) . .
N81 C190 C1C 121.0(11) . .
N81 C190 C188 115.9(11) . .
C1C C190 C188 122.9(11) . .
C194 C192 C1C 119.9(11) . .
C194 C192 H192 120.1 . .
C1C C192 H192 120.0 . .
C195 C193 C1A 117.7(12) . .
C195 C193 H193 121.1 . .
C1A C193 H193 121.2 . .
C192 C194 C1D 120.0(11) . .
C192 C194 H194 119.9 . .
C1D C194 H194 120.1 . .
C1B C195 C193 120.8(12) . .
C1B C195 H195 119.6 . .
C193 C195 H195 119.7 . .
C139 N92 C140 101.2(6) . .
C139 N92 Cu13 148.7(5) . .
C140 N92 Cu13 108.8(4) . .
N36 C198 C94 125.4(10) . .
N36 C198 H198 117.3 . .
C94 C198 H198 117.3 . .
C189 C1A C193 120.9(12) . .
C189 C1A H1A 119.6 . .
C193 C1A H1A 119.5 . .
C195 C1B N82 121.1(12) . .
C195 C1B H1B 119.5 . .
N82 C1B H1B 119.4 . .
C192 C1C C190 119.4(11) . .
C192 C1C H1C 120.4 . .
C190 C1C H1C 120.3 . .
C194 C1D N81 121.1(11) . .
C194 C1D H1D 119.4 . .
N81 C1D H1D 119.5 . .
O23 Cl1 O24 105.0(9) . .
O23 Cl1 O25 103.6(8) . .
O24 Cl1 O25 103.1(8) . .
O23 Cl1 O4 114.4(9) . .
O24 Cl1 O4 105.3(8) . .
O25 Cl1 O4 123.6(10) . .
O10 Cl2 O13 123.0(9) . .
O10 Cl2 O11 125.4(9) . .
O13 Cl2 O11 108.3(8) . .
O10 Cl2 O12 98.1(8) . .
O13 Cl2 O12 103.2(7) . .
O11 Cl2 O12 86.2(6) . .
O7 Cl3 O8 118.8(7) . .
O7 Cl3 O6 120.3(6) . .
O8 Cl3 O6 115.0(5) . .
O7 Cl3 O9 100.6(7) . .
O8 Cl3 O9 86.7(7) . .
O6 Cl3 O9 106.6(6) . .
O2 Cl4 O20 151(2) . .
O2 Cl4 O26 81.6(15) . .
O20 Cl4 O26 69.7(15) . .
O2 Cl4 O22 62.9(13) . .
O20 Cl4 O22 105.6(17) . .
O26 Cl4 O22 78.0(14) . .
O2 Cl4 O21 118.0(12) . .
O20 Cl4 O21 88.9(15) . .
O26 Cl4 O21 155.3(13) . .
O22 Cl4 O21 97.1(11) . .
O2 Cl4 O5 98.7(13) . .
O20 Cl4 O5 90.4(14) . .
O26 Cl4 O5 99.9(12) . .
O22 Cl4 O5 161.6(11) . .
O21 Cl4 O5 92.1(9) . .
O1 Cl5 O14 118.0(8) . .
O1 Cl5 O16 114.5(9) . .
O14 Cl5 O16 124.1(7) . .
O1 Cl5 O15 92.1(9) . .
O14 Cl5 O15 107.0(7) . .
O16 Cl5 O15 88.9(10) . .
O17 Cl6 O3 115.4(6) . .
O17 Cl6 O18 106.9(6) . .
O3 Cl6 O18 106.2(6) . .
O17 Cl6 O19 108.4(5) . .
O3 Cl6 O19 110.5(5) . .
O18 Cl6 O19 109.3(5) . .
N20 Cu1 N2 170.2(3) 2_566 .
N20 Cu1 N19 80.9(3) 2_566 2_566
N2 Cu1 N19 98.9(2) . 2_566
N20 Cu1 N1 99.4(3) 2_566 .
N2 Cu1 N1 81.5(2) . .
N19 Cu1 N1 175.7(3) 2_566 .
N20 Cu1 O6 92.4(3) 2_566 .
N2 Cu1 O6 97.4(3) . .
N19 Cu1 O6 89.6(3) 2_566 .
N1 Cu1 O6 86.1(3) . .
N11 Cu2 N11 180.0(4) 2_566 .
N11 Cu2 N10 99.2(2) 2_566 .
N11 Cu2 N10 80.8(2) . .
N11 Cu2 N10 80.8(2) 2_566 2_566
N11 Cu2 N10 99.2(2) . 2_566
N10 Cu2 N10 180.000(1) . 2_566
N29 Cu3 N6 97.7(2) . .
N29 Cu3 N5 154.4(3) . .
N6 Cu3 N5 78.3(2) . .
N29 Cu3 N4 100.7(2) . .
N6 Cu3 N4 158.2(2) . .
N5 Cu3 N4 80.0(2) . .
N29 Cu3 N28 76.2(2) . .
N6 Cu3 N28 90.0(2) . .
N5 Cu3 N28 128.7(2) . .
N4 Cu3 N28 105.7(2) . .
N32 Cu4 N33 77.6(2) . .
N32 Cu4 N31 78.1(2) . .
N33 Cu4 N31 154.9(2) . .
N32 Cu4 N14 173.2(2) . .
N33 Cu4 N14 102.5(2) . .
N31 Cu4 N14 102.3(2) . .
N32 Cu4 N15 96.2(2) . .
N33 Cu4 N15 98.3(2) . .
N31 Cu4 N15 90.4(2) . .
N14 Cu4 N15 77.0(2) . .
N35 Cu5 N23 163.2(3) . .
N35 Cu5 N24 95.6(2) . .
N23 Cu5 N24 79.5(2) . .
N35 Cu5 N22 101.4(2) . .
N23 Cu5 N22 80.5(2) . .
N24 Cu5 N22 158.7(2) . .
N35 Cu5 N36 77.4(3) . .
N23 Cu5 N36 119.1(3) . .
N24 Cu5 N36 98.6(2) . .
N22 Cu5 N36 97.6(2) . .
N44 Cu6 N25 149.2(3) . .
N44 Cu6 N27 121.4(3) . .
N25 Cu6 N27 79.0(2) . .
N44 Cu6 N45 76.5(3) . .
N25 Cu6 N45 117.0(3) . .
N27 Cu6 N45 116.9(3) . .
N16 Cu7 N41 167.1(2) . .
N16 Cu7 N42 99.3(3) . .
N41 Cu7 N42 79.1(3) . .
N16 Cu7 N40 100.9(3) . .
N41 Cu7 N40 78.1(3) . .
N42 Cu7 N40 155.4(3) . .
N16 Cu7 N18 75.4(2) . .
N41 Cu7 N18 117.5(2) . .
N42 Cu7 N18 101.3(3) . .
N40 Cu7 N18 97.3(3) . .
N38 Cu8 N8 145.9(3) . .
N38 Cu8 N9 115.5(3) . .
N8 Cu8 N9 80.7(2) . .
N38 Cu8 N37 79.9(3) . .
N8 Cu8 N37 128.8(3) . .
N9 Cu8 N37 100.1(3) . .
N47 Cu9 N65 167.5(3) . 2_757
N47 Cu9 N46 79.4(3) . .
N65 Cu9 N46 98.7(2) 2_757 .
N47 Cu9 N64 100.8(2) . 2_757
N65 Cu9 N64 79.9(2) 2_757 2_757
N46 Cu9 N64 174.5(3) . 2_757
N47 Cu9 O14 94.5(3) . .
N65 Cu9 O14 98.0(3) 2_757 .
N46 Cu9 O14 93.9(3) . .
N64 Cu9 O14 91.5(3) 2_757 .
N56 Cu10 N56 180.0(4) . 2_757
N56 Cu10 N55 99.3(2) . 2_757
N56 Cu10 N55 80.7(2) 2_757 2_757
N56 Cu10 N55 80.7(2) . .
N56 Cu10 N55 99.3(2) 2_757 .
N55 Cu10 N55 180.000(2) 2_757 .
N73 Cu11 N50 163.9(3) . .
N73 Cu11 N51 95.3(2) . .
N50 Cu11 N51 78.2(2) . .
N73 Cu11 N49 103.1(2) . .
N50 Cu11 N49 80.8(2) . .
N51 Cu11 N49 157.8(2) . .
N73 Cu11 N72 77.2(3) . .
N50 Cu11 N72 117.6(3) . .
N51 Cu11 N72 93.7(3) . .
N49 Cu11 N72 102.3(3) . .
N75 Cu12 N77 155.3(2) . .
N75 Cu12 N76 78.1(2) . .
N77 Cu12 N76 77.7(2) . .
N75 Cu12 N59 100.1(2) . .
N77 Cu12 N59 104.3(2) . .
N76 Cu12 N59 176.1(2) . .
N75 Cu12 N60 93.9(2) . .
N77 Cu12 N60 94.6(2) . .
N76 Cu12 N60 98.9(2) . .
N59 Cu12 N60 77.7(2) . .
N78 Cu13 N67 160.0(3) . .
N78 Cu13 N68 94.8(2) . .
N67 Cu13 N68 79.1(2) . .
N78 Cu13 N92 102.2(2) . .
N67 Cu13 N92 80.8(2) . .
N68 Cu13 N92 159.1(2) . .
N78 Cu13 N80 77.1(2) . .
N67 Cu13 N80 122.5(2) . .
N68 Cu13 N80 98.8(2) . .
N92 Cu13 N80 96.8(2) . .
N88 Cu14 N70 151.5(3) . .
N88 Cu14 N71 120.7(2) . .
N70 Cu14 N71 79.0(2) . .
N62 Cu15 N86 165.0(3) . .
N62 Cu15 N87 102.5(3) . .
N86 Cu15 N87 78.8(3) . .
N62 Cu15 N85 97.3(3) . .
N86 Cu15 N85 78.8(3) . .
N87 Cu15 N85 156.3(2) . .
N62 Cu15 N63 74.1(2) . .
N86 Cu15 N63 120.6(2) . .
N87 Cu15 N63 98.9(2) . .
N85 Cu15 N63 99.0(2) . .
N53 Cu16 N83 150.7(3) . .
N53 Cu16 N81 113.7(4) . .
N83 Cu16 N81 82.7(4) . .
N53 Cu16 N82 124.7(5) . .
N83 Cu16 N82 78.0(4) . .
N81 Cu16 N82 17.9(5) . .
N53 Cu16 N54 80.6(3) . .
N83 Cu16 N54 119.2(3) . .
N81 Cu16 N54 107.0(4) . .
N82 Cu16 N54 94.0(5) . .
C1 N1 C5 117.3(7) . .
C1 N1 Cu1 127.7(5) . .
C5 N1 Cu1 112.6(5) . .
C6 N2 N3 107.7(6) . .
C6 N2 Cu1 114.4(5) . .
N3 N2 Cu1 137.6(5) . .
C7 N3 N2 104.4(6) . .
C6 N4 C7 102.3(6) . .
C6 N4 Cu3 143.3(5) . .
C7 N4 Cu3 111.5(5) . .
C12 N5 C8 121.9(6) . .
C12 N5 Cu3 120.2(5) . .
C8 N5 Cu3 117.8(5) . .
N8 N6 C13 106.4(5) . .
N8 N6 Cu3 138.4(5) . .
C13 N6 Cu3 114.8(4) . .
C13 N7 C14 102.0(6) . .
C14 N8 N6 105.7(6) . .
C14 N8 Cu8 114.2(5) . .
N6 N8 Cu8 140.1(5) . .
C15 N9 C19 118.2(7) . .
C15 N9 Cu8 112.1(5) . .
C19 N9 Cu8 129.5(6) . .
C20 N10 C24 116.4(7) . .
C20 N10 Cu2 130.1(5) . .
C24 N10 Cu2 113.4(5) . .
C25 N11 N12 106.2(5) . .
C25 N11 Cu2 116.6(5) . .
N12 N11 Cu2 136.2(5) . .
C26 N12 N11 105.1(6) . .
C25 N13 C26 100.8(6) . .
C27 N14 C31 118.4(6) . .
C27 N14 Cu4 124.3(5) . .
C31 N14 Cu4 117.3(4) . .
C32 N15 N16 104.2(5) . .
C32 N15 Cu4 112.2(4) . .
N16 N15 Cu4 143.5(4) . .
C33 N16 N15 106.5(5) . .
C33 N16 Cu7 122.3(5) . .
N15 N16 Cu7 131.0(4) . .
C32 N17 C33 101.4(6) . .
C38 N18 C34 117.2(7) . .
C38 N18 Cu7 132.6(6) . .
C34 N18 Cu7 110.2(4) . .
C39 N19 C43 118.9(7) . .
C39 N19 Cu1 126.8(5) . 2_566
C43 N19 Cu1 114.0(5) . 2_566
C44 N20 N21 109.0(6) . .
C44 N20 Cu1 114.1(5) . 2_566
N21 N20 Cu1 135.0(5) . 2_566
C45 N21 N20 103.6(6) . .
C44 N22 C45 101.8(6) . .
C44 N22 Cu5 148.9(5) . .
C45 N22 Cu5 107.9(5) . .
C50 N23 C46 120.5(6) . .
C50 N23 Cu5 119.3(5) . .
C46 N23 Cu5 119.9(5) . .
C51 N24 N25 106.2(6) . .
C51 N24 Cu5 114.8(5) . .
N25 N24 Cu5 139.0(5) . .
C52 N25 N24 104.7(6) . .
C52 N25 Cu6 115.2(5) . .
N24 N25 Cu6 139.4(5) . .
C51 N26 C52 102.3(6) . .
C51 N26 H26 128.9 . .
C52 N26 H26 128.8 . .
C57 N27 C53 117.5(7) . .
C57 N27 Cu6 132.6(5) . .
C53 N27 Cu6 109.9(5) . .
C77 N28 C81 118.1(7) . .
C77 N28 Cu3 131.6(5) . .
C81 N28 Cu3 110.2(5) . .
N31 N29 C82 105.0(6) . .
N31 N29 Cu3 133.5(5) . .
C82 N29 Cu3 120.9(5) . .
C83 N30 C82 100.9(6) . .
N29 N31 C83 105.5(6) . .
N29 N31 Cu4 138.6(5) . .
C83 N31 Cu4 114.4(5) . .
C84 N32 C88 120.5(6) . .
C84 N32 Cu4 120.1(5) . .
C88 N32 Cu4 118.8(5) . .
N35 N33 C89 104.1(6) . .
N35 N33 Cu4 139.7(4) . .
C89 N33 Cu4 115.6(5) . .
C90 N34 C89 103.3(6) . .
N33 N35 C90 107.5(6) . .
N33 N35 Cu5 133.1(5) . .
C90 N35 Cu5 119.4(6) . .
C198 N36 C91 117.7(8) . .
C198 N36 Cu5 132.5(6) . .
C91 N36 Cu5 109.8(5) . .
C62 N37 C58 118.5(8) . .
C62 N37 Cu8 112.7(6) . .
C58 N37 Cu8 128.7(6) . .
C63 N38 N40 104.9(6) . .
C63 N38 Cu8 115.2(6) . .
N40 N38 Cu8 139.7(5) . .
C64 N39 C63 100.9(7) . .
C64 N40 N38 106.3(7) . .
C64 N40 Cu7 116.8(6) . .
N38 N40 Cu7 136.5(5) . .
C65 N41 C69 122.4(7) . .
C65 N41 Cu7 119.6(5) . .
C69 N41 Cu7 117.6(6) . .
C70 N42 N44 105.2(6) . .
C70 N42 Cu7 116.1(5) . .
N44 N42 Cu7 138.6(5) . .
C70 N43 C71 100.7(6) . .
C71 N44 N42 104.0(6) . .
C71 N44 Cu6 119.9(6) . .
N42 N44 Cu6 136.1(5) . .
C72 N45 C76 117.0(8) . .
C72 N45 Cu6 108.8(6) . .
C76 N45 Cu6 134.2(6) . .
C100 N46 C96 118.9(7) . .
C100 N46 Cu9 115.7(5) . .
C96 N46 Cu9 125.4(5) . .
C101 N47 N48 106.9(6) . .
C101 N47 Cu9 117.5(5) . .
N48 N47 Cu9 135.6(5) . .
C102 N48 N47 103.8(6) . .
C101 N49 C102 101.3(6) . .
C101 N49 Cu11 148.8(5) . .
C102 N49 Cu11 109.8(4) . .
C107 N50 C103 120.7(6) . .
C107 N50 Cu11 120.3(5) . .
C103 N50 Cu11 118.3(5) . .
C108 N51 N53 107.0(6) . .
C108 N51 Cu11 115.2(5) . .
N53 N51 Cu11 137.8(5) . .
C109 N52 C108 102.2(6) . .
C109 N53 N51 103.0(6) . .
C109 N53 Cu16 114.8(5) . .
N51 N53 Cu16 142.1(5) . .
C110 N54 C114 118.4(8) . .
C110 N54 Cu16 111.7(5) . .
C114 N54 Cu16 129.9(6) . .
C115 N55 C119 118.6(6) . .
C115 N55 Cu10 127.7(5) . .
C119 N55 Cu10 113.5(4) . .
C120 N56 N57 108.3(6) . .
C120 N56 Cu10 116.2(5) . .
N57 N56 Cu10 135.3(5) . .
C121 N57 N56 103.3(5) . .
C120 N58 C121 102.6(6) . .
C120 N58 H12 128.7 . .
C121 N58 H12 128.7 . .
C122 N59 C126 117.3(6) . .
C122 N59 Cu12 126.3(5) . .
C126 N59 Cu12 116.4(4) . .
C127 N60 N62 105.2(5) . .
C127 N60 Cu12 112.4(4) . .
N62 N60 Cu12 142.3(4) . .
C128 N61 C127 102.7(6) . .
C128 N62 N60 106.4(5) . .
C128 N62 Cu15 123.9(5) . .
N60 N62 Cu15 129.3(4) . .
C129 N63 C133 116.8(7) . .
C129 N63 Cu15 110.5(5) . .
C133 N63 Cu15 132.4(6) . .
C138 N64 C134 118.6(6) . .
C138 N64 Cu9 115.0(5) . 2_757
C134 N64 Cu9 126.3(5) . 2_757
C139 N65 N91 108.2(6) . .
C139 N65 Cu9 114.2(5) . 2_757
N91 N65 Cu9 136.7(5) . 2_757
C145 N67 C141 122.3(6) . .
C145 N67 Cu13 119.3(5) . .
C141 N67 Cu13 118.3(5) . .
C146 N68 N70 106.5(5) . .
C146 N68 Cu13 115.3(5) . .
N70 N68 Cu13 138.1(4) . .
C146 N69 C147 101.7(6) . .
C146 N69 H69 129.2 . .
C147 N69 H69 129.2 . .
C147 N70 N68 104.7(6) . .
C147 N70 Cu14 116.0(5) . .
N68 N70 Cu14 139.2(5) . .
C152 N71 C148 118.0(7) . .
C152 N71 Cu14 131.7(6) . .
C148 N71 Cu14 110.1(5) . .
C174 N72 C167 117.0(8) . .
C174 N72 Cu11 131.2(6) . .
C167 N72 Cu11 110.8(5) . .
C166 N73 N75 105.4(6) . .
C166 N73 Cu11 120.4(5) . .
N75 N73 Cu11 134.1(5) . .
C166 N74 C165 100.5(6) . .
C165 N75 N73 106.0(6) . .
C165 N75 Cu12 116.3(5) . .
N73 N75 Cu12 136.9(5) . .
C160 N76 C164 121.9(6) . .
C160 N76 Cu12 119.2(5) . .
C164 N76 Cu12 118.8(5) . .
N78 N77 C159 106.2(5) . .
N78 N77 Cu12 137.2(4) . .
C159 N77 Cu12 115.9(5) . .
N77 N78 C158 107.0(5) . .
N77 N78 Cu13 131.9(4) . .
C158 N78 Cu13 121.0(5) . .
C158 N79 C159 100.7(6) . .
C153 N80 C157 120.1(7) . .
C153 N80 Cu13 128.7(5) . .
C157 N80 Cu13 111.2(5) . .
C190 N81 C1D 118.2(10) . .
C190 N81 Cu16 109.5(9) . .
C1D N81 Cu16 132.2(9) . .
C1B N82 C189 117.5(11) . .
C1B N82 Cu16 130.8(10) . .
C189 N82 Cu16 111.4(10) . .
C188 N83 N85 102.8(7) . .
C188 N83 Cu16 116.2(6) . .
N85 N83 Cu16 140.9(5) . .
C187 N84 C188 100.6(7) . .
C187 N85 N83 106.2(7) . .
C187 N85 Cu15 116.0(6) . .
N83 N85 Cu15 137.6(5) . .
C182 N86 C186 122.7(7) . .
C182 N86 Cu15 118.5(5) . .
C186 N86 Cu15 118.6(5) . .
C181 N87 N88 105.6(6) . .
C181 N87 Cu15 116.1(5) . .
N88 N87 Cu15 138.2(5) . .
C180 N88 N87 105.2(6) . .
C180 N88 Cu14 126.5(6) . .
N87 N88 Cu14 128.3(5) . .
C180 N89 C181 101.3(7) . .
C175 N90 C179 119.7(8) . .
C140 N91 N65 104.3(5) . .
Cl3 O6 Cu1 137.8(4) . .
Cl5 O14 Cu9 132.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.346(10) .
C1 C2 1.376(12) .
C1 H1 0.9300 .
C2 C3 1.373(12) .
C2 H2 0.9300 .
C3 C4 1.391(11) .
C3 H3 0.9300 .
C4 C5 1.378(11) .
C4 H4 0.9300 .
C5 N1 1.370(9) .
C5 C6 1.460(10) .
C6 N2 1.336(9) .
C6 N4 1.341(9) .
C7 N3 1.333(9) .
C7 N4 1.358(9) .
C7 C8 1.458(10) .
C8 N5 1.359(9) .
C8 C9 1.357(10) .
C9 C10 1.385(11) .
C9 H9 0.9300 .
C10 C11 1.358(10) .
C10 H10 0.9300 .
C11 C12 1.364(10) .
C11 H11 0.9300 .
C12 N5 1.319(9) .
C12 C13 1.450(10) .
C13 N7 1.346(9) .
C13 N6 1.368(9) .
C14 N8 1.336(9) .
C14 N7 1.352(9) .
C14 C15 1.464(10) .
C15 N9 1.346(10) .
C15 C16 1.398(10) .
C16 C17 1.375(11) .
C16 H16 0.9300 .
C17 C18 1.362(12) .
C17 H17 0.9300 .
C18 C19 1.414(11) .
C18 H18 0.9300 .
C19 N9 1.351(10) .
C19 H19 0.9300 .
C20 N10 1.342(10) .
C20 C21 1.401(11) .
C20 H20 0.9300 .
C21 C22 1.358(12) .
C21 H21 0.9300 .
C22 C23 1.393(12) .
C22 H22 0.9300 .
C23 C24 1.347(11) .
C23 H23 0.9300 .
C24 N10 1.357(9) .
C24 C25 1.460(10) .
C25 N11 1.342(9) .
C25 N13 1.339(9) .
C26 N12 1.305(8) .
C26 N13 1.356(9) .
C26 C27 1.450(9) .
C27 N14 1.320(8) .
C27 C28 1.413(10) .
C28 C29 1.355(10) .
C28 H28 0.9300 .
C29 C30 1.390(10) .
C29 H29 0.9300 .
C30 C31 1.380(9) .
C30 H30 0.9300 .
C31 N14 1.391(8) .
C31 C32 1.455(9) .
C32 N17 1.325(8) .
C32 N15 1.343(9) .
C33 N16 1.338(9) .
C33 N17 1.338(9) .
C33 C34 1.484(10) .
C34 N18 1.332(9) .
C34 C35 1.366(10) .
C35 C36 1.362(10) .
C35 H35 0.9300 .
C36 C37 1.375(12) .
C36 H36 0.9300 .
C37 C38 1.362(12) .
C37 H37 0.9300 .
C38 N18 1.334(10) .
C38 H38 0.9300 .
C39 N19 1.329(10) .
C39 C40 1.387(11) .
C39 H39 0.9300 .
C40 C41 1.362(12) .
C40 H40 0.9300 .
C41 C42 1.386(11) .
C41 H41 0.9300 .
C42 C43 1.366(11) .
C42 H42 0.9300 .
C43 N19 1.365(9) .
C43 C44 1.465(10) .
C44 N22 1.320(9) .
C44 N20 1.341(9) .
C45 N21 1.313(9) .
C45 N22 1.389(9) .
C45 C46 1.456(10) .
C46 N23 1.352(9) .
C46 C47 1.389(10) .
C47 C48 1.373(11) .
C47 H47 0.9300 .
C48 C49 1.382(11) .
C48 H48 0.9300 .
C49 C50 1.374(10) .
C49 H49 0.9300 .
C50 N23 1.345(9) .
C50 C51 1.473(10) .
C51 N26 1.326(9) .
C51 N24 1.338(9) .
C52 N26 1.340(9) .
C52 N25 1.355(9) .
C52 C53 1.431(10) .
C53 N27 1.347(9) .
C53 C54 1.389(11) .
C54 C55 1.398(11) .
C54 H54 0.9300 .
C55 C56 1.396(12) .
C55 H55 0.9300 .
C56 C57 1.350(11) .
C56 H56 0.9300 .
C57 N27 1.338(9) .
C57 H57 0.9300 .
C58 N37 1.336(12) .
C58 C59 1.439(13) .
C58 H58 0.9300 .
C59 C60 1.351(14) .
C59 H59 0.9300 .
C60 C61 1.337(13) .
C60 H60 0.9300 .
C61 C62 1.383(12) .
C61 H61 0.9300 .
C62 N37 1.339(11) .
C62 C63 1.450(12) .
C63 N38 1.364(10) .
C63 N39 1.358(10) .
C64 N40 1.310(9) .
C64 N39 1.351(11) .
C64 C65 1.487(11) .
C65 N41 1.343(10) .
C65 C66 1.384(11) .
C66 C67 1.426(12) .
C66 H66 0.9300 .
C67 C68 1.337(12) .
C67 H67 0.9300 .
C68 C69 1.422(11) .
C68 H68 0.9300 .
C69 N41 1.353(10) .
C69 C70 1.436(11) .
C70 N43 1.311(10) .
C70 N42 1.367(9) .
C71 N44 1.330(10) .
C71 N43 1.365(10) .
C71 C72 1.445(12) .
C72 N45 1.336(10) .
C72 C73 1.445(12) .
C73 C74 1.341(13) .
C73 H73 0.9300 .
C74 C75 1.363(13) .
C74 H74 0.9300 .
C75 C76 1.367(13) .
C75 H75 0.9300 .
C76 N45 1.369(11) .
C76 H76 0.9300 .
C77 N28 1.325(10) .
C77 C78 1.374(11) .
C77 H77 0.9300 .
C78 C79 1.351(12) .
C78 H78 0.9300 .
C79 C80 1.379(12) .
C79 H79 0.9300 .
C80 C81 1.398(11) .
C80 H80 0.9300 .
C81 N28 1.351(9) .
C81 C82 1.458(11) .
C82 N30 1.330(9) .
C82 N29 1.339(9) .
C83 N30 1.316(10) .
C83 N31 1.335(9) .
C83 C84 1.499(11) .
C84 N32 1.329(10) .
C84 C85 1.367(10) .
C85 C86 1.405(12) .
C85 H85 0.9300 .
C86 C87 1.386(12) .
C86 H86 0.9300 .
C87 C88 1.407(10) .
C87 H87 0.9300 .
C88 N32 1.368(9) .
C88 C89 1.419(11) .
C89 N34 1.350(10) .
C89 N33 1.363(9) .
C90 N34 1.328(10) .
C90 N35 1.363(9) .
C90 C91 1.424(12) .
C91 N36 1.353(10) .
C91 C92 1.406(11) .
C92 C93 1.402(13) .
C92 H92 0.9300 .
C93 C94 1.411(14) .
C93 H93 0.9300 .
C94 C198 1.338(13) .
C94 H94 0.9300 .
C96 C97 1.348(11) .
C96 N46 1.379(9) .
C96 H96 0.9300 .
C97 C98 1.379(11) .
C97 H97 0.9300 .
C98 C99 1.380(11) .
C98 H98 0.9300 .
C99 C100 1.400(10) .
C99 H99 0.9300 .
C100 N46 1.344(9) .
C100 C101 1.479(10) .
C101 N47 1.301(9) .
C101 N49 1.332(9) .
C102 N48 1.310(9) .
C102 N49 1.360(9) .
C102 C103 1.465(10) .
C103 N50 1.344(9) .
C103 C104 1.384(10) .
C104 C105 1.430(10) .
C104 H104 0.9300 .
C105 C106 1.388(11) .
C105 H105 0.9300 .
C106 C107 1.386(10) .
C106 H106 0.9300 .
C107 N50 1.307(9) .
C107 C108 1.479(10) .
C108 N51 1.317(9) .
C108 N52 1.346(9) .
C109 N52 1.324(10) .
C109 N53 1.362(10) .
C109 C110 1.479(11) .
C110 N54 1.322(11) .
C110 C111 1.361(12) .
C111 C112 1.394(12) .
C111 H111 0.9300 .
C112 C113 1.387(13) .
C112 H112 0.9300 .
C113 C114 1.351(12) .
C113 H113 0.9300 .
C114 N54 1.326(10) .
C114 H114 0.9300 .
C115 N55 1.320(9) .
C115 C116 1.399(10) .
C115 H115 0.9300 .
C116 C117 1.374(11) .
C116 H116 0.9300 .
C117 C118 1.406(11) .
C117 H117 0.9300 .
C118 C119 1.360(10) .
C118 H118 0.9300 .
C119 N55 1.359(9) .
C119 C120 1.466(10) .
C120 N56 1.337(9) .
C120 N58 1.334(9) .
C121 N57 1.340(8) .
C121 N58 1.354(8) .
C121 C122 1.445(9) .
C122 N59 1.349(8) .
C122 C123 1.403(9) .
C123 C124 1.356(10) .
C123 H123 0.9300 .
C124 C125 1.363(9) .
C124 H124 0.9300 .
C125 C126 1.402(9) .
C125 H125 0.9300 .
C126 N59 1.395(8) .
C126 C127 1.449(9) .
C127 N61 1.331(8) .
C127 N60 1.342(8) .
C128 N61 1.335(9) .
C128 N62 1.341(9) .
C128 C129 1.477(10) .
C129 N63 1.326(9) .
C129 C130 1.389(10) .
C130 C131 1.378(11) .
C130 H130 0.9300 .
C131 C132 1.334(12) .
C131 H131 0.9300 .
C132 C133 1.389(12) .
C132 H132 0.9300 .
C133 N63 1.335(10) .
C133 H133 0.9300 .
C134 C135 1.358(10) .
C134 N64 1.370(9) .
C134 H134 0.9300 .
C135 C136 1.353(10) .
C135 H135 0.9300 .
C136 C137 1.374(10) .
C136 H136 0.9300 .
C137 C138 1.388(10) .
C137 H137 0.9300 .
C138 N64 1.325(9) .
C138 C139 1.465(10) .
C139 N65 1.333(9) .
C139 N92 1.342(9) .
C140 N91 1.328(9) .
C140 N92 1.386(9) .
C140 C141 1.438(9) .
C141 N67 1.344(9) .
C141 C142 1.400(9) .
C142 C143 1.400(10) .
C142 H142 0.9300 .
C143 C144 1.382(10) .
C143 H143 0.9300 .
C144 C145 1.383(10) .
C144 H144 0.9300 .
C145 N67 1.333(9) .
C145 C146 1.469(10) .
C146 N69 1.325(9) .
C146 N68 1.338(8) .
C147 N70 1.349(9) .
C147 N69 1.364(9) .
C147 C148 1.448(10) .
C148 N71 1.360(9) .
C148 C149 1.388(10) .
C149 C150 1.373(11) .
C149 H149 0.9300 .
C150 C151 1.371(12) .
C150 H150 0.9300 .
C151 C152 1.413(12) .
C151 H151 0.9300 .
C152 N71 1.311(10) .
C152 H152 0.9300 .
C153 N80 1.324(10) .
C153 C154 1.394(12) .
C153 H153 0.9300 .
C154 C155 1.402(13) .
C154 H154 0.9300 .
C155 C156 1.393(13) .
C155 H155 0.9300 .
C156 C157 1.366(11) .
C156 H156 0.9300 .
C157 N80 1.355(10) .
C157 C158 1.482(11) .
C158 N79 1.342(9) .
C158 N78 1.341(9) .
C159 N77 1.349(8) .
C159 N79 1.377(9) .
C159 C160 1.443(10) .
C160 N76 1.342(9) .
C160 C161 1.397(9) .
C161 C162 1.385(11) .
C161 H161 0.9300 .
C162 C163 1.405(11) .
C162 H162 0.9300 .
C163 C164 1.387(10) .
C163 H163 0.9300 .
C164 N76 1.345(9) .
C164 C165 1.471(10) .
C165 N75 1.330(9) .
C165 N74 1.351(9) .
C166 N73 1.321(10) .
C166 N74 1.340(10) .
C166 C167 1.483(12) .
C167 C168 1.35(2) .
C167 N72 1.358(11) .
C167 C169 1.44(2) .
C168 C171 1.51(3) .
C168 H168 0.9300 .
C169 C170 1.32(2) .
C169 H169 0.9300 .
C170 C172 1.52(3) .
C170 H170 0.9300 .
C171 C173 1.30(3) .
C171 H171 0.9300 .
C172 C174 1.40(2) .
C172 H172 0.9300 .
C173 C174 1.38(2) .
C173 H173 0.9300 .
C174 N72 1.356(11) .
C174 H174 0.9300 .
C175 N90 1.323(12) .
C175 C176 1.422(14) .
C175 H175 0.9300 .
C176 C177 1.388(14) .
C176 H176 0.9300 .
C177 C178 1.396(13) .
C177 H177 0.9300 .
C178 C179 1.416(12) .
C178 H178 0.9300 .
C179 N90 1.351(11) .
C179 C180 1.422(12) .
C180 N88 1.326(10) .
C180 N89 1.337(10) .
C181 N87 1.327(9) .
C181 N89 1.333(10) .
C181 C182 1.472(11) .
C182 N86 1.341(10) .
C182 C183 1.390(10) .
C183 C184 1.397(12) .
C183 H183 0.9300 .
C184 C185 1.365(12) .
C184 H184 0.9300 .
C185 C186 1.370(11) .
C185 H185 0.9300 .
C186 N86 1.346(10) .
C186 C187 1.482(12) .
C187 N84 1.284(11) .
C187 N85 1.309(10) .
C187 C188 2.001(13) .
C188 N84 1.316(11) .
C188 N83 1.327(11) .
C188 C189 1.418(17) .
C188 C190 1.561(16) .
C189 N82 1.382(14) .
C189 C1A 1.379(14) .
C190 N81 1.362(13) .
C190 C1C 1.401(14) .
C192 C194 1.371(14) .
C192 C1C 1.372(14) .
C192 H192 0.9300 .
C193 C195 1.379(14) .
C193 C1A 1.391(14) .
C193 H193 0.9300 .
C194 C1D 1.380(14) .
C194 H194 0.9300 .
C195 C1B 1.366(14) .
C195 H195 0.9300 .
N92 Cu13 2.088(6) .
C198 N36 1.315(11) .
C198 H198 0.9300 .
C1A H1A 0.9300 .
C1B N82 1.375(14) .
C1B H1B 0.9300 .
C1C H1C 0.9300 .
C1D N81 1.386(13) .
C1D H1D 0.9300 .
Cl1 O23 1.415(12) .
Cl1 O24 1.412(12) .
Cl1 O25 1.433(11) .
Cl1 O4 1.520(18) .
Cl2 O10 1.274(13) .
Cl2 O13 1.334(11) .
Cl2 O11 1.434(11) .
Cl2 O12 1.559(11) .
Cl3 O7 1.305(9) .
Cl3 O8 1.412(10) .
Cl3 O6 1.409(7) .
Cl3 O9 1.458(11) .
Cl4 O2 1.39(2) .
Cl4 O20 1.39(3) .
Cl4 O26 1.51(3) .
Cl4 O22 1.67(3) .
Cl4 O21 1.683(16) .
Cl4 O5 1.903(17) .
Cl5 O1 1.338(12) .
Cl5 O14 1.394(8) .
Cl5 O16 1.414(14) .
Cl5 O15 1.716(16) .
Cl6 O17 1.385(8) .
Cl6 O3 1.403(9) .
Cl6 O18 1.424(9) .
Cl6 O19 1.435(6) .
Cu1 N20 1.955(6) 2_566
Cu1 N2 1.955(6) .
Cu1 N19 2.027(6) 2_566
Cu1 N1 2.033(6) .
Cu1 O6 2.354(7) .
Cu2 N11 1.918(6) 2_566
Cu2 N11 1.918(6) .
Cu2 N10 2.055(6) .
Cu2 N10 2.055(6) 2_566
Cu3 N29 1.968(6) .
Cu3 N6 1.985(5) .
Cu3 N5 1.994(6) .
Cu3 N4 2.039(6) .
Cu3 N28 2.299(6) .
Cu4 N32 1.994(6) .
Cu4 N33 2.017(6) .
Cu4 N31 2.056(6) .
Cu4 N14 2.073(6) .
Cu4 N15 2.232(6) .
Cu5 N35 1.942(6) .
Cu5 N23 1.953(6) .
Cu5 N24 2.001(6) .
Cu5 N22 2.129(6) .
Cu5 N36 2.271(7) .
Cu6 N44 1.953(6) .
Cu6 N25 1.999(6) .
Cu6 N27 2.228(6) .
Cu6 N45 2.331(7) .
Cu7 N16 1.924(6) .
Cu7 N41 1.981(6) .
Cu7 N42 1.984(7) .
Cu7 N40 1.990(7) .
Cu7 N18 2.378(6) .
Cu8 N38 1.964(7) .
Cu8 N8 1.968(6) .
Cu8 N9 2.132(6) .
Cu8 N37 2.144(8) .
Cu9 N47 1.963(6) .
Cu9 N65 1.982(6) 2_757
Cu9 N46 2.013(6) .
Cu9 N64 2.028(6) 2_757
Cu9 O14 2.275(7) .
Cu10 N56 1.944(6) .
Cu10 N56 1.944(6) 2_757
Cu10 N55 2.061(5) 2_757
Cu10 N55 2.061(5) .
Cu11 N73 1.953(6) .
Cu11 N50 1.964(6) .
Cu11 N51 2.012(6) .
Cu11 N49 2.088(6) .
Cu11 N72 2.244(7) .
Cu12 N75 1.996(6) .
Cu12 N77 1.998(6) .
Cu12 N76 2.007(5) .
Cu12 N59 2.059(5) .
Cu12 N60 2.194(6) .
Cu13 N78 1.938(6) .
Cu13 N67 1.955(6) .
Cu13 N68 1.998(6) .
Cu13 N80 2.270(6) .
Cu14 N88 1.930(6) .
Cu14 N70 1.979(6) .
Cu14 N71 2.234(6) .
Cu15 N62 1.928(6) .
Cu15 N86 1.982(6) .
Cu15 N87 1.999(7) .
Cu15 N85 2.006(7) .
Cu15 N63 2.361(6) .
Cu16 N53 1.965(6) .
Cu16 N83 1.983(7) .
Cu16 N81 2.131(12) .
Cu16 N82 2.159(13) .
Cu16 N54 2.169(7) .
N2 N3 1.364(8) .
N6 N8 1.350(8) .
N11 N12 1.362(8) .
N15 N16 1.351(7) .
N19 Cu1 2.027(6) 2_566
N20 N21 1.358(9) .
N20 Cu1 1.955(6) 2_566
N24 N25 1.359(8) .
N26 H26 0.8600 .
N29 N31 1.336(8) .
N33 N35 1.357(9) .
N38 N40 1.372(9) .
N42 N44 1.380(9) .
N47 N48 1.390(8) .
N51 N53 1.386(8) .
N56 N57 1.370(8) .
N58 H12 0.8600 .
N60 N62 1.353(8) .
N64 Cu9 2.028(6) 2_757
N65 N91 1.363(8) .
N65 Cu9 1.982(6) 2_757
N68 N70 1.361(8) .
N69 H69 0.8600 .
N73 N75 1.352(8) .
N77 N78 1.326(8) .
N83 N85 1.342(9) .
N87 N88 1.359(9) .
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
_platon_squeeze_void_content
1 -0.065 0.651 0.235 257 71 ' '
2 0.065 0.349 0.765 257 66 ' '
3 0.400 0.357 0.121 215 75 ' '
4 0.600 0.643 0.878 215 70 ' '
5 0.331 0.961 0.533 27 6 ' '
6 0.441 0.246 0.328 88 18 ' '
7 0.559 0.754 0.672 88 11 ' '
8 0.669 0.039 0.467 27 8 ' '
