#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001031.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_7001031
loop_
_publ_author_name
'Shuvaev, Konstantin V.'
'Abedin, Tareque S. M.'
'McClary, Corey A.'
'Dawe, Louise N.'
'Collins, Julie L.'
'Thompson, Laurence K.'
_publ_section_title
;
 Ligand directed self-assembly vs. metal ion coordination
 algorithm---when does the ligand or the metal take control?
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2926
_journal_page_last               2939
_journal_paper_doi               10.1039/b818939k
_journal_year                    2009
_chemical_formula_moiety
'[(C18 H14 O2 N10)8 Cu12 Na1.525] (N O3)9.525 (H2 O)8.9'
_chemical_formula_sum            'C144 H129.8 Cu12 N89.525 Na1.525 O53.475'
_chemical_formula_weight         4767.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.631(2)
_cell_angle_beta                 101.818(2)
_cell_angle_gamma                101.020(3)
_cell_formula_units_Z            2
_cell_length_a                   20.114(3)
_cell_length_b                   21.693(3)
_cell_length_c                   24.540(3)
_cell_measurement_reflns_used    33130
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.6692
_cell_measurement_theta_min      2.5401
_cell_volume                     10182(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            100095
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4826.14
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 395.6 electrons per
unit cell in four voids (total volume 2279 A3); that is 197.8 electrons
per formula unit. The electron density was assigned as 3.525 nitrate ions
(109.275 electrons) and 8.9 lattice water molecules (88.525 electrons).
The application of Squeeze gave a good improvement in the data statistics
and allowed for a full anisotropic refinement of the framework structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2462
_refine_ls_number_reflns         41995
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0904
_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)+(0.1437P)²+1.7323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                25860
_reflns_number_total             41995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818939k.txt
_cod_data_source_block           Compound10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C144 H129.80 Cu12 N89.525 Na1.525 O53.475'
_cod_database_code               7001031
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
Cu1 Cu 0.62844(5) 0.42512(4) 0.11879(3) 0.0548(2) Uani 1 1 d . . .
Cu2 Cu 0.70897(4) 0.30956(4) 0.02093(3) 0.0508(2) Uani 1 1 d . . .
Cu3 Cu 0.84348(4) 0.26300(4) -0.05239(3) 0.0496(2) Uani 1 1 d . . .
Cu4 Cu 1.02235(4) 0.28009(4) -0.07501(3) 0.0583(2) Uani 1 1 d . . .
Cu5 Cu 1.10181(4) 0.27199(4) 0.07793(3) 0.04738(19) Uani 1 1 d . . .
Cu6 Cu 1.12877(4) 0.18667(3) 0.20628(3) 0.04479(18) Uani 1 1 d . . .
Cu7 Cu 1.11887(4) 0.04291(4) 0.29297(3) 0.04735(19) Uani 1 1 d . . .
Cu8 Cu 0.92177(4) 0.01832(4) 0.30326(3) 0.04681(19) Uani 1 1 d . . .
Cu9 Cu 0.77673(4) 0.05660(3) 0.36991(3) 0.04547(18) Uani 1 1 d . . .
Cu10 Cu 0.68837(5) 0.15562(4) 0.47448(3) 0.0554(2) Uani 1 1 d . . .
Cu11 Cu 0.73589(4) 0.29971(4) 0.40151(4) 0.0614(2) Uani 1 1 d . . .
Cu12 Cu 0.71268(4) 0.39270(4) 0.27792(4) 0.0615(2) Uani 1 1 d . . .
Na1 Na 0.7964(5) 0.2804(5) 0.1750(4) 0.057(2) Uani 0.25 1 d P . .
Na2 Na 0.9170(10) 0.2463(10) 0.1114(8) 0.056(5) Uani 0.13 1 d P . .
Na3 Na 0.8102(3) 0.2057(2) 0.2826(2) 0.0547(12) Uani 0.50 1 d P . .
Na4 Na 0.93731(18) 0.17809(16) 0.22421(13) 0.0441(8) Uani 0.65 1 d P . .
O1 O 0.7012(2) 0.3931(2) 0.07529(18) 0.0531(11) Uani 1 1 d . . .
O2 O 0.9358(2) 0.3127(2) -0.05112(18) 0.0517(10) Uani 1 1 d . . .
O3 O 0.7840(3) 0.3596(2) 0.2473(2) 0.0788(16) Uani 1 1 d . . .
O4 O 1.0217(2) 0.2981(2) 0.10142(18) 0.0515(10) Uani 1 1 d . . .
O5 O 0.8061(2) 0.2675(2) 0.3688(2) 0.0657(13) Uani 1 1 d . . .
O6 O 1.0507(2) 0.2118(2) 0.23268(18) 0.0522(10) Uani 1 1 d . . .
O7 O 0.7662(2) 0.1213(2) 0.44162(17) 0.0489(10) Uani 1 1 d . . .
O8 O 1.0209(2) 0.0518(2) 0.33254(16) 0.0480(10) Uani 1 1 d . . .
O9 O 0.6434(2) 0.3796(2) 0.19624(18) 0.0573(11) Uani 1 1 d . . .
O10 O 0.6765(2) 0.2188(2) 0.40845(18) 0.0512(10) Uani 1 1 d . . .
O11 O 0.7317(2) 0.2647(2) 0.08634(18) 0.0554(11) Uani 1 1 d . . .
O12 O 0.7681(2) 0.1077(2) 0.30907(16) 0.0485(10) Uani 1 1 d . . .
O13 O 0.8681(2) 0.2252(2) 0.01607(18) 0.0570(11) Uani 1 1 d . . .
O14 O 0.9150(2) 0.0738(2) 0.24418(16) 0.0520(10) Uani 1 1 d . . .
O15 O 1.0536(2) 0.2348(2) 0.00235(15) 0.0470(10) Uani 1 1 d . . .
O16 O 1.1020(2) 0.08972(19) 0.22590(16) 0.0478(10) Uani 1 1 d . . .
O17 O 1.4386(4) 0.3346(4) 0.3635(4) 0.143(3) Uani 1 1 d . . .
O18 O 1.4779(5) 0.2718(5) 0.4144(5) 0.163(4) Uani 1 1 d . . .
O19 O 1.5063(4) 0.2847(6) 0.3352(5) 0.207(6) Uani 1 1 d . . .
O20 O 1.2620(5) 0.4880(6) 0.1320(5) 0.174(4) Uani 1 1 d . . .
O21 O 1.3660(4) 0.4710(4) 0.1510(3) 0.118(2) Uani 1 1 d . . .
O22 O 1.3081(4) 0.4549(4) 0.0644(3) 0.121(3) Uani 1 1 d . . .
O23 O 0.7579(5) 0.1039(5) -0.3114(3) 0.162(4) Uani 1 1 d . . .
O24 O 0.6542(4) 0.0898(5) -0.3046(3) 0.138(3) Uani 1 1 d . . .
O25 O 0.7366(3) 0.0983(3) -0.2305(3) 0.0976(19) Uani 1 1 d . . .
O26 O 0.8570(4) -0.0560(4) -0.0477(4) 0.132(3) Uiso 1 1 d D . .
O27 O 0.8239(7) -0.0297(7) 0.0243(6) 0.231(5) Uiso 1 1 d D . .
O28 O 0.8757(5) -0.1044(5) 0.0272(4) 0.164(3) Uiso 1 1 d D . .
O29 O 0.4662(6) -0.2082(5) 0.2787(5) 0.184(4) Uiso 1 1 d D . .
O30 O 0.5457(6) -0.2087(6) 0.3416(5) 0.191(4) Uiso 1 1 d D . .
O31 O 0.4914(5) -0.2990(5) 0.2971(4) 0.161(3) Uiso 1 1 d D . .
O32 O 0.8014(6) -0.2915(5) 0.2664(5) 0.179(4) Uiso 1 1 d D . .
O33 O 0.9148(7) -0.2532(6) 0.2633(5) 0.188(4) Uiso 1 1 d D . .
O34 O 0.8496(8) -0.2038(7) 0.2394(6) 0.241(6) Uiso 1 1 d D . .
N1 N 0.5950(3) 0.4937(3) 0.1728(2) 0.0560(14) Uani 1 1 d . . .
N2 N 0.7736(4) 0.5842(3) 0.2017(3) 0.087(2) Uani 1 1 d . . .
H1 H 0.8116 0.5817 0.1898 0.105 Uiso 1 1 calc R . .
H2 H 0.7745 0.6151 0.2281 0.105 Uiso 1 1 calc R . .
N3 N 0.7085(3) 0.4927(3) 0.1395(2) 0.0586(14) Uani 1 1 d . . .
N4 N 0.7694(3) 0.4888(3) 0.1216(2) 0.0628(15) Uani 1 1 d . . .
N5 N 0.8024(3) 0.3700(2) 0.0293(2) 0.0498(12) Uani 1 1 d . . .
N6 N 0.8495(3) 0.3541(2) 0.0021(2) 0.0468(12) Uani 1 1 d . . .
N7 N 1.0235(3) 0.4000(3) -0.0086(2) 0.0602(14) Uani 1 1 d . . .
N8 N 1.0619(3) 0.3662(3) -0.0381(2) 0.0595(14) Uani 1 1 d . . .
N9 N 1.1627(3) 0.4374(3) 0.0123(3) 0.0681(16) Uani 1 1 d . . .
H3 H 1.1395 0.4589 0.0309 0.082 Uiso 1 1 calc R . .
H4 H 1.2083 0.4491 0.0187 0.082 Uiso 1 1 calc R . .
N10 N 1.1281(3) 0.2933(3) -0.0842(2) 0.0548(13) Uani 1 1 d . . .
N11 N 0.6739(3) 0.4493(3) 0.3275(2) 0.0594(14) Uani 1 1 d . . .
N12 N 0.8272(5) 0.5661(4) 0.3462(4) 0.136(4) Uani 1 1 d . . .
H5 H 0.8668 0.5705 0.3356 0.163 Uiso 1 1 calc R . .
H6 H 0.8184 0.5979 0.3667 0.163 Uiso 1 1 calc R . .
N13 N 0.7870(4) 0.4603(3) 0.3013(3) 0.082(2) Uani 1 1 d . . .
N14 N 0.8464(4) 0.4580(4) 0.2777(4) 0.105(3) Uani 1 1 d . . .
N15 N 0.8671(4) 0.3441(3) 0.1729(3) 0.088(2) Uani 1 1 d . . .
N16 N 0.9174(4) 0.3276(4) 0.1470(3) 0.090(2) Uani 1 1 d . . .
N17 N 1.1056(3) 0.3501(3) 0.1777(2) 0.0610(14) Uani 1 1 d . . .
N18 N 1.1472(3) 0.3260(3) 0.1460(2) 0.0587(14) Uani 1 1 d . . .
N19 N 1.2530(4) 0.3732(3) 0.2116(3) 0.0724(17) Uani 1 1 d . . .
H7 H 1.2321 0.3892 0.2361 0.087 Uiso 1 1 calc R . .
H8 H 1.2986 0.3795 0.2192 0.087 Uiso 1 1 calc R . .
N20 N 1.2027(3) 0.2757(3) 0.0751(2) 0.0522(13) Uani 1 1 d . . .
N21 N 0.6943(3) 0.3573(3) 0.4490(2) 0.0630(15) Uani 1 1 d . . .
N22 N 0.8500(5) 0.4748(5) 0.4631(5) 0.165(5) Uani 1 1 d . . .
H9 H 0.8859 0.4786 0.4474 0.197 Uiso 1 1 calc R . .
H10 H 0.8441 0.5075 0.4843 0.197 Uiso 1 1 calc R . .
N23 N 0.8087(3) 0.3677(3) 0.4239(3) 0.082(2) Uani 1 1 d . . .
N24 N 0.8710(4) 0.3653(4) 0.4057(4) 0.104(3) Uani 1 1 d . . .
N25 N 0.9060(3) 0.2385(4) 0.3198(3) 0.095(2) Uani 1 1 d . . .
N26 N 0.9577(3) 0.2243(4) 0.2963(3) 0.091(2) Uani 1 1 d . . .
N27 N 1.1416(2) 0.2704(2) 0.3059(2) 0.0474(11) Uani 1 1 d . . .
N28 N 1.1785(2) 0.2436(2) 0.2709(2) 0.0467(11) Uani 1 1 d . . .
N29 N 1.2872(3) 0.2972(3) 0.3281(2) 0.0550(13) Uani 1 1 d . . .
H11 H 1.2686 0.3150 0.3533 0.066 Uiso 1 1 calc R . .
H12 H 1.3327 0.3047 0.3328 0.066 Uiso 1 1 calc R . .
N30 N 1.2256(3) 0.1888(2) 0.1972(2) 0.0463(12) Uani 1 1 d . . .
N31 N 0.6488(4) 0.2138(3) 0.5300(3) 0.0650(16) Uani 1 1 d . . .
N32 N 0.8271(4) 0.2993(3) 0.5833(3) 0.0767(18) Uani 1 1 d . . .
H13 H 0.8678 0.2965 0.5766 0.092 Uiso 1 1 calc R . .
H14 H 0.8239 0.3308 0.6074 0.092 Uiso 1 1 calc R . .
N33 N 0.7720(3) 0.2080(2) 0.5203(2) 0.0528(13) Uani 1 1 d . . .
N34 N 0.8364(3) 0.2073(2) 0.5062(2) 0.0501(12) Uani 1 1 d . . .
N35 N 0.8752(3) 0.1031(2) 0.40259(19) 0.0437(11) Uani 1 1 d . . .
N36 N 0.9257(3) 0.0892(2) 0.37900(19) 0.0423(11) Uani 1 1 d . . .
N37 N 1.1048(3) 0.1368(3) 0.3858(2) 0.0493(12) Uani 1 1 d . . .
N38 N 1.1494(3) 0.1127(2) 0.3560(2) 0.0466(12) Uani 1 1 d . . .
N39 N 1.2353(3) 0.1936(3) 0.4176(2) 0.0591(14) Uani 1 1 d . . .
H15 H 1.2043 0.2044 0.4350 0.071 Uiso 1 1 calc R . .
H16 H 1.2791 0.2140 0.4283 0.071 Uiso 1 1 calc R . .
N40 N 1.2393(3) 0.0752(3) 0.3038(2) 0.0521(13) Uani 1 1 d . . .
N41 N 0.5687(3) 0.4306(3) 0.0323(2) 0.0586(14) Uani 1 1 d . . .
N42 N 0.4808(3) 0.2700(3) 0.0319(3) 0.0666(16) Uani 1 1 d . . .
H17 H 0.4808 0.2417 0.0553 0.080 Uiso 1 1 calc R . .
H18 H 0.4556 0.2596 -0.0028 0.080 Uiso 1 1 calc R . .
N43 N 0.5585(3) 0.3484(3) 0.1002(2) 0.0566(14) Uani 1 1 d . . .
N44 N 0.5550(3) 0.3026(3) 0.1368(2) 0.0531(13) Uani 1 1 d . . .
N45 N 0.6494(2) 0.3070(2) 0.27590(19) 0.0419(11) Uani 1 1 d . . .
N46 N 0.6550(3) 0.2750(2) 0.3197(2) 0.0449(12) Uani 1 1 d . . .
N47 N 0.5912(3) 0.1306(3) 0.3642(2) 0.0554(14) Uani 1 1 d . . .
N48 N 0.6098(3) 0.1083(3) 0.4163(2) 0.0546(13) Uani 1 1 d . . .
N49 N 0.5318(3) 0.0142(3) 0.3747(2) 0.0630(15) Uani 1 1 d . . .
H19 H 0.5205 0.0289 0.3427 0.076 Uiso 1 1 calc R . .
H20 H 0.5123 -0.0246 0.3783 0.076 Uiso 1 1 calc R . .
N50 N 0.6489(3) 0.0669(3) 0.5093(2) 0.0587(15) Uani 1 1 d . . .
N51 N 0.6629(3) 0.3228(3) -0.0576(2) 0.0561(13) Uani 1 1 d . . .
N52 N 0.5376(3) 0.1788(3) -0.0609(3) 0.0785(18) Uani 1 1 d . . .
H21 H 0.5305 0.1500 -0.0386 0.094 Uiso 1 1 calc R . .
H22 H 0.5098 0.1744 -0.0944 0.094 Uiso 1 1 calc R . .
N53 N 0.6335(3) 0.2394(3) 0.0043(2) 0.0572(14) Uani 1 1 d . . .
N54 N 0.6259(3) 0.1972(3) 0.0437(2) 0.0572(14) Uani 1 1 d . . .
N55 N 0.7311(4) 0.2127(3) 0.1837(3) 0.083(2) Uani 1 1 d . . .
N56 N 0.7368(3) 0.1806(3) 0.2296(3) 0.0758(18) Uani 1 1 d . . .
N57 N 0.6648(3) 0.0319(3) 0.2737(2) 0.0508(12) Uani 1 1 d . . .
N58 N 0.6911(3) 0.0102(2) 0.3231(2) 0.0501(12) Uani 1 1 d . . .
N59 N 0.6074(3) -0.0857(3) 0.3010(3) 0.0715(17) Uani 1 1 d . . .
H23 H 0.5865 -0.0757 0.2689 0.086 Uiso 1 1 calc R . .
H24 H 0.5917 -0.1224 0.3114 0.086 Uiso 1 1 calc R . .
N60 N 0.7632(3) -0.0211(2) 0.4102(2) 0.0523(12) Uani 1 1 d . . .
N61 N 0.7928(3) 0.2744(3) -0.1292(2) 0.0519(13) Uani 1 1 d . . .
N62 N 0.6623(3) 0.1373(3) -0.1228(3) 0.0705(16) Uani 1 1 d . . .
H25 H 0.6550 0.1114 -0.0982 0.085 Uiso 1 1 calc R . .
H26 H 0.6324 0.1321 -0.1554 0.085 Uiso 1 1 calc R . .
N63 N 0.7659(3) 0.1963(2) -0.0640(2) 0.0507(12) Uani 1 1 d . . .
N64 N 0.7626(3) 0.1560(3) -0.0230(2) 0.0522(13) Uani 1 1 d . . .
N65 N 0.8896(4) 0.1684(3) 0.1094(3) 0.086(2) Uani 1 1 d . . .
N66 N 0.8972(5) 0.1371(3) 0.1555(3) 0.091(2) Uani 1 1 d . . .
N67 N 0.8089(3) 0.0022(3) 0.2089(2) 0.0558(13) Uani 1 1 d . . .
N68 N 0.8323(3) -0.0215(2) 0.2581(2) 0.0516(12) Uani 1 1 d . . .
N69 N 0.7391(3) -0.1092(3) 0.2373(3) 0.0794(19) Uani 1 1 d . . .
H27 H 0.7176 -0.0945 0.2080 0.095 Uiso 1 1 calc R . .
H28 H 0.7201 -0.1457 0.2462 0.095 Uiso 1 1 calc R . .
N70 N 0.9031(3) -0.0613(2) 0.3405(2) 0.0519(13) Uani 1 1 d . . .
N71 N 0.9723(3) 0.2764(3) -0.1614(2) 0.0597(14) Uani 1 1 d . . .
N72 N 0.8726(3) 0.1223(3) -0.1502(2) 0.0624(15) Uani 1 1 d . . .
H29 H 0.8713 0.0960 -0.1251 0.075 Uiso 1 1 calc R . .
H30 H 0.8410 0.1138 -0.1821 0.075 Uiso 1 1 calc R . .
N73 N 0.9715(3) 0.1916(3) -0.0939(2) 0.0538(13) Uani 1 1 d . . .
N74 N 0.9716(3) 0.1503(3) -0.0539(2) 0.0556(14) Uani 1 1 d . . .
N75 N 1.0621(3) 0.1687(2) 0.08674(19) 0.0444(11) Uani 1 1 d . . .
N76 N 1.0718(3) 0.1387(2) 0.13274(19) 0.0454(11) Uani 1 1 d . . .
N77 N 1.0309(3) -0.0085(2) 0.1832(2) 0.0481(12) Uani 1 1 d . . .
N78 N 1.0598(3) -0.0225(2) 0.2359(2) 0.0466(12) Uani 1 1 d . . .
N79 N 0.9757(3) -0.1175(2) 0.2204(2) 0.0570(14) Uani 1 1 d . . .
H31 H 0.9555 -0.1101 0.1871 0.068 Uiso 1 1 calc R . .
H32 H 0.9592 -0.1524 0.2332 0.068 Uiso 1 1 calc R . .
N80 N 1.1164(3) -0.0338(2) 0.33622(19) 0.0496(12) Uani 1 1 d . . .
N81 N 1.4755(5) 0.2969(5) 0.3700(5) 0.106(3) Uani 1 1 d . . .
N82 N 1.3132(6) 0.4698(5) 0.1129(5) 0.121(4) Uani 1 1 d . . .
N83 N 0.7146(4) 0.0992(4) -0.2838(3) 0.089(2) Uani 1 1 d . . .
N84 N 0.8459(5) -0.0706(5) -0.0041(4) 0.112(3) Uiso 1 1 d D . .
N85 N 0.5055(5) -0.2386(5) 0.3002(4) 0.107(3) Uiso 1 1 d D . .
N86 N 0.8568(8) -0.2545(8) 0.2554(7) 0.210(6) Uiso 1 1 d D . .
C1 C 0.5361(5) 0.4907(4) 0.1881(3) 0.072(2) Uani 1 1 d . . .
H33 H 0.4987 0.4558 0.1711 0.086 Uiso 1 1 calc R . .
C2 C 0.5249(6) 0.5342(5) 0.2268(4) 0.089(3) Uani 1 1 d . . .
H34 H 0.4810 0.5298 0.2364 0.106 Uiso 1 1 calc R . .
C3 C 0.5788(6) 0.5849(5) 0.2517(4) 0.098(3) Uani 1 1 d . . .
H35 H 0.5720 0.6167 0.2782 0.118 Uiso 1 1 calc R . .
C4 C 0.6429(5) 0.5891(4) 0.2381(3) 0.074(2) Uani 1 1 d . . .
H36 H 0.6814 0.6227 0.2554 0.089 Uiso 1 1 calc R . .
C5 C 0.6479(4) 0.5425(3) 0.1984(3) 0.0623(19) Uani 1 1 d . . .
C6 C 0.7134(4) 0.5402(3) 0.1792(3) 0.0597(18) Uani 1 1 d . . .
C7 C 0.7580(4) 0.4359(3) 0.0894(3) 0.0560(17) Uani 1 1 d . . .
C8 C 0.8167(4) 0.4245(3) 0.0636(3) 0.0559(16) Uani 1 1 d . . .
C9 C 0.8829(4) 0.4650(3) 0.0756(3) 0.0644(19) Uani 1 1 d . . .
H37 H 0.8934 0.5030 0.1015 0.077 Uiso 1 1 calc R . .
C10 C 0.9301(4) 0.4489(3) 0.0501(3) 0.0640(18) Uani 1 1 d . . .
H38 H 0.9752 0.4755 0.0569 0.077 Uiso 1 1 calc R . .
C11 C 0.9128(4) 0.3921(3) 0.0129(3) 0.0518(15) Uani 1 1 d . . .
C12 C 0.9611(3) 0.3674(3) -0.0173(3) 0.0525(15) Uani 1 1 d . . .
C13 C 1.1295(3) 0.3881(3) -0.0249(3) 0.0541(16) Uani 1 1 d . . .
C14 C 1.1677(4) 0.3487(3) -0.0562(3) 0.0567(17) Uani 1 1 d . . .
C15 C 1.2359(4) 0.3693(4) -0.0577(4) 0.077(2) Uani 1 1 d . . .
H39 H 1.2621 0.4095 -0.0384 0.092 Uiso 1 1 calc R . .
C16 C 1.2656(5) 0.3291(6) -0.0885(4) 0.097(3) Uani 1 1 d . . .
H40 H 1.3128 0.3415 -0.0905 0.117 Uiso 1 1 calc R . .
C17 C 1.2257(7) 0.2708(5) -0.1162(4) 0.095(3) Uani 1 1 d . . .
H41 H 1.2453 0.2418 -0.1362 0.114 Uiso 1 1 calc R . .
C18 C 1.1557(5) 0.2563(4) -0.1136(3) 0.081(2) Uani 1 1 d . . .
H42 H 1.1270 0.2177 -0.1342 0.097 Uiso 1 1 calc R . .
C19 C 0.6094(5) 0.4351(5) 0.3399(4) 0.085(2) Uani 1 1 d . . .
H43 H 0.5789 0.3952 0.3250 0.102 Uiso 1 1 calc R . .
C20 C 0.5896(5) 0.4786(5) 0.3737(4) 0.090(3) Uani 1 1 d . . .
H44 H 0.5440 0.4705 0.3803 0.107 Uiso 1 1 calc R . .
C21 C 0.6362(5) 0.5345(5) 0.3983(4) 0.089(3) Uani 1 1 d . . .
H45 H 0.6250 0.5630 0.4252 0.107 Uiso 1 1 calc R . .
C22 C 0.6965(5) 0.5479(4) 0.3840(4) 0.105(4) Uani 1 1 d . . .
H46 H 0.7259 0.5889 0.3960 0.126 Uiso 1 1 calc R . .
C23 C 0.7170(4) 0.5016(4) 0.3510(4) 0.077(2) Uani 1 1 d . . .
C24 C 0.7810(5) 0.5117(4) 0.3316(4) 0.092(3) Uani 1 1 d . . .
C25 C 0.8388(4) 0.4012(3) 0.2538(3) 0.0625(18) Uani 1 1 d . . .
C26 C 0.8920(4) 0.3844(3) 0.2244(3) 0.0646(19) Uani 1 1 d . . .
C27 C 0.9572(4) 0.4052(4) 0.2480(3) 0.075(2) Uani 1 1 d . . .
H47 H 0.9708 0.4322 0.2830 0.091 Uiso 1 1 calc R . .
C28 C 1.0058(4) 0.3884(4) 0.2227(3) 0.073(2) Uani 1 1 d . . .
H48 H 1.0538 0.4038 0.2397 0.087 Uiso 1 1 calc R . .
C29 C 0.9868(4) 0.3514(3) 0.1753(3) 0.0609(17) Uani 1 1 d . . .
C30 C 1.0394(4) 0.3317(3) 0.1486(3) 0.0526(15) Uani 1 1 d . . .
C31 C 1.2153(4) 0.3393(3) 0.1630(3) 0.0508(15) Uani 1 1 d . . .
C32 C 1.2488(4) 0.3105(3) 0.1219(3) 0.0511(15) Uani 1 1 d . . .
C33 C 1.3189(4) 0.3175(4) 0.1277(3) 0.0647(18) Uani 1 1 d . . .
H49 H 1.3499 0.3426 0.1602 0.078 Uiso 1 1 calc R . .
C34 C 1.3444(5) 0.2893(4) 0.0883(4) 0.083(2) Uani 1 1 d . . .
H50 H 1.3932 0.2934 0.0929 0.099 Uiso 1 1 calc R . .
C35 C 1.2988(5) 0.2539(4) 0.0406(4) 0.082(3) Uani 1 1 d . . .
H51 H 1.3161 0.2352 0.0113 0.099 Uiso 1 1 calc R . .
C36 C 1.2267(4) 0.2457(4) 0.0356(3) 0.069(2) Uani 1 1 d . . .
H52 H 1.1952 0.2189 0.0043 0.082 Uiso 1 1 calc R . .
C37 C 0.6317(4) 0.3419(4) 0.4621(4) 0.080(2) Uani 1 1 d . . .
H53 H 0.6028 0.3009 0.4488 0.096 Uiso 1 1 calc R . .
C38 C 0.6099(5) 0.3860(4) 0.4947(4) 0.077(2) Uani 1 1 d . . .
H54 H 0.5634 0.3774 0.4993 0.093 Uiso 1 1 calc R . .
C39 C 0.6516(5) 0.4388(6) 0.5191(4) 0.103(3) Uani 1 1 d . . .
H55 H 0.6393 0.4658 0.5464 0.123 Uiso 1 1 calc R . .
C40 C 0.7168(6) 0.4553(5) 0.5037(5) 0.119(4) Uani 1 1 d . . .
H56 H 0.7451 0.4968 0.5151 0.143 Uiso 1 1 calc R . .
C41 C 0.7378(4) 0.4099(4) 0.4721(3) 0.074(2) Uani 1 1 d . . .
C42 C 0.8031(5) 0.4176(5) 0.4546(5) 0.122(4) Uani 1 1 d . . .
C43 C 0.8621(4) 0.3110(3) 0.3791(3) 0.0526(15) Uani 1 1 d . . .
C44 C 0.9193(4) 0.2930(3) 0.3562(3) 0.0565(16) Uani 1 1 d . . .
C45 C 0.9819(5) 0.3314(4) 0.3690(5) 0.109(4) Uani 1 1 d . . .
H57 H 0.9903 0.3698 0.3940 0.131 Uiso 1 1 calc R . .
C46 C 1.0328(4) 0.3162(4) 0.3471(4) 0.098(3) Uani 1 1 d . . .
H58 H 1.0782 0.3427 0.3582 0.117 Uiso 1 1 calc R . .
C47 C 1.0211(3) 0.2649(3) 0.3100(3) 0.0497(14) Uani 1 1 d . . .
C48 C 1.0744(3) 0.2477(3) 0.2801(3) 0.0526(15) Uani 1 1 d . . .
C49 C 1.2468(3) 0.2591(3) 0.2833(2) 0.0457(13) Uani 1 1 d . . .
C50 C 1.2756(3) 0.2256(3) 0.2406(3) 0.0468(14) Uani 1 1 d . . .
C51 C 1.3455(3) 0.2300(3) 0.2430(3) 0.0588(17) Uani 1 1 d . . .
H59 H 1.3793 0.2563 0.2733 0.071 Uiso 1 1 calc R . .
C52 C 1.3663(4) 0.1963(4) 0.2012(3) 0.0613(17) Uani 1 1 d . . .
H60 H 1.4142 0.1989 0.2023 0.074 Uiso 1 1 calc R . .
C53 C 1.3168(4) 0.1596(3) 0.1587(3) 0.0597(18) Uani 1 1 d . . .
H61 H 1.3298 0.1356 0.1298 0.072 Uiso 1 1 calc R . .
C54 C 1.2461(4) 0.1569(3) 0.1572(3) 0.0569(16) Uani 1 1 d . . .
H62 H 1.2120 0.1314 0.1266 0.068 Uiso 1 1 calc R . .
C55 C 0.5836(5) 0.2115(5) 0.5345(4) 0.086(3) Uani 1 1 d . . .
H63 H 0.5468 0.1810 0.5099 0.103 Uiso 1 1 calc R . .
C56 C 0.5686(6) 0.2535(6) 0.5752(5) 0.105(4) Uani 1 1 d . . .
H64 H 0.5218 0.2518 0.5775 0.126 Uiso 1 1 calc R . .
C57 C 0.6206(7) 0.2961(5) 0.6110(4) 0.093(3) Uani 1 1 d . . .
H65 H 0.6097 0.3238 0.6388 0.112 Uiso 1 1 calc R . .
C58 C 0.6903(5) 0.3006(4) 0.6083(3) 0.079(3) Uani 1 1 d . . .
H66 H 0.7275 0.3310 0.6326 0.094 Uiso 1 1 calc R . .
C59 C 0.7005(5) 0.2555(4) 0.5657(3) 0.065(2) Uani 1 1 d . . .
C60 C 0.7722(4) 0.2575(3) 0.5577(3) 0.0552(17) Uani 1 1 d . . .
C61 C 0.8250(4) 0.1603(3) 0.4650(3) 0.0508(16) Uani 1 1 d . . .
C62 C 0.8883(3) 0.1521(3) 0.4445(2) 0.0415(13) Uani 1 1 d . . .
C63 C 0.9542(3) 0.1891(3) 0.4647(2) 0.0497(14) Uani 1 1 d . . .
H67 H 0.9627 0.2237 0.4939 0.060 Uiso 1 1 calc R . .
C64 C 1.0068(3) 0.1754(3) 0.4422(3) 0.0472(14) Uani 1 1 d . . .
H68 H 1.0531 0.1995 0.4551 0.057 Uiso 1 1 calc R . .
C65 C 0.9896(3) 0.1233(3) 0.3984(2) 0.0460(14) Uani 1 1 d . . .
C66 C 1.0420(3) 0.1021(3) 0.3695(2) 0.0442(13) Uani 1 1 d . . .
C67 C 1.2159(3) 0.1458(3) 0.3745(3) 0.0498(15) Uani 1 1 d . . .
C68 C 1.2666(4) 0.1235(3) 0.3468(3) 0.0530(16) Uani 1 1 d . . .
C69 C 1.3388(4) 0.1505(4) 0.3640(3) 0.0620(18) Uani 1 1 d . . .
H69 H 1.3568 0.1837 0.3949 0.074 Uiso 1 1 calc R . .
C70 C 1.3818(4) 0.1271(4) 0.3347(3) 0.0652(19) Uani 1 1 d . . .
H70 H 1.4306 0.1436 0.3453 0.078 Uiso 1 1 calc R . .
C71 C 1.3547(5) 0.0805(4) 0.2905(4) 0.074(2) Uani 1 1 d . . .
H71 H 1.3843 0.0648 0.2697 0.089 Uiso 1 1 calc R . .
C72 C 1.2823(4) 0.0554(3) 0.2755(3) 0.0598(17) Uani 1 1 d . . .
H72 H 1.2638 0.0231 0.2440 0.072 Uiso 1 1 calc R . .
C73 C 0.5793(4) 0.4753(4) -0.0012(3) 0.069(2) Uani 1 1 d . . .
H73 H 0.6128 0.5136 0.0137 0.083 Uiso 1 1 calc R . .
C74 C 0.5434(5) 0.4674(5) -0.0556(4) 0.087(3) Uani 1 1 d . . .
H74 H 0.5524 0.4998 -0.0783 0.104 Uiso 1 1 calc R . .
C75 C 0.4950(5) 0.4135(5) -0.0777(3) 0.078(2) Uani 1 1 d . . .
H75 H 0.4688 0.4085 -0.1153 0.093 Uiso 1 1 calc R . .
C76 C 0.4840(4) 0.3657(4) -0.0450(3) 0.0655(19) Uani 1 1 d . . .
H76 H 0.4508 0.3271 -0.0597 0.079 Uiso 1 1 calc R . .
C77 C 0.5231(3) 0.3758(3) 0.0101(3) 0.0525(16) Uani 1 1 d . . .
C78 C 0.5190(3) 0.3284(4) 0.0490(2) 0.0518(16) Uani 1 1 d . . .
C79 C 0.6011(3) 0.3254(3) 0.1838(3) 0.0486(15) Uani 1 1 d . . .
C80 C 0.6029(3) 0.2823(3) 0.2281(3) 0.0472(14) Uani 1 1 d . . .
C81 C 0.5621(3) 0.2202(3) 0.2204(3) 0.0524(15) Uani 1 1 d . . .
H77 H 0.5309 0.2020 0.1854 0.063 Uiso 1 1 calc R . .
C82 C 0.5689(3) 0.1877(3) 0.2643(3) 0.0494(15) Uani 1 1 d . . .
H78 H 0.5423 0.1458 0.2616 0.059 Uiso 1 1 calc R . .
C83 C 0.6163(3) 0.2172(3) 0.3142(3) 0.0463(14) Uani 1 1 d . . .
C84 C 0.6285(3) 0.1862(3) 0.3664(3) 0.0461(14) Uani 1 1 d . . .
C85 C 0.5776(4) 0.0501(3) 0.4169(3) 0.0582(17) Uani 1 1 d . . .
C86 C 0.5991(3) 0.0265(3) 0.4717(3) 0.0541(15) Uani 1 1 d . . .
C87 C 0.5687(4) -0.0317(4) 0.4849(3) 0.071(2) Uani 1 1 d . . .
H79 H 0.5327 -0.0606 0.4580 0.085 Uiso 1 1 calc R . .
C88 C 0.5922(4) -0.0464(4) 0.5377(3) 0.067(2) Uani 1 1 d . . .
H80 H 0.5734 -0.0865 0.5472 0.080 Uiso 1 1 calc R . .
C89 C 0.6411(5) -0.0047(4) 0.5757(3) 0.077(2) Uani 1 1 d . . .
H81 H 0.6563 -0.0141 0.6126 0.093 Uiso 1 1 calc R . .
C90 C 0.6688(4) 0.0511(4) 0.5608(3) 0.0652(19) Uani 1 1 d . . .
H82 H 0.7039 0.0806 0.5880 0.078 Uiso 1 1 calc R . .
C91 C 0.6806(5) 0.3689(4) -0.0871(3) 0.070(2) Uani 1 1 d . . .
H83 H 0.7215 0.4004 -0.0706 0.084 Uiso 1 1 calc R . .
C92 C 0.6460(7) 0.3747(5) -0.1376(4) 0.093(3) Uani 1 1 d . . .
H84 H 0.6622 0.4083 -0.1569 0.112 Uiso 1 1 calc R . .
C93 C 0.5867(7) 0.3308(5) -0.1609(4) 0.104(4) Uani 1 1 d . . .
H85 H 0.5598 0.3348 -0.1965 0.125 Uiso 1 1 calc R . .
C94 C 0.5639(5) 0.2787(5) -0.1332(3) 0.088(3) Uani 1 1 d . . .
H86 H 0.5234 0.2467 -0.1495 0.105 Uiso 1 1 calc R . .
C95 C 0.6056(4) 0.2785(4) -0.0800(3) 0.0620(19) Uani 1 1 d . . .
C96 C 0.5898(4) 0.2285(4) -0.0440(3) 0.0630(18) Uani 1 1 d . . .
C97 C 0.6820(3) 0.2172(3) 0.0845(2) 0.0450(13) Uani 1 1 d . . .
C98 C 0.6863(3) 0.1823(3) 0.1349(3) 0.0530(15) Uani 1 1 d . . .
C99 C 0.6472(3) 0.1249(3) 0.1310(2) 0.0465(14) Uani 1 1 d . . .
H87 H 0.6150 0.1060 0.0967 0.056 Uiso 1 1 calc R . .
C100 C 0.6531(3) 0.0935(3) 0.1750(2) 0.0436(13) Uani 1 1 d . . .
H88 H 0.6247 0.0524 0.1721 0.052 Uiso 1 1 calc R . .
C101 C 0.6988(3) 0.1196(3) 0.2234(3) 0.0527(15) Uani 1 1 d . . .
C102 C 0.7114(3) 0.0838(3) 0.2710(3) 0.0512(15) Uani 1 1 d . . .
C103 C 0.6628(4) -0.0453(4) 0.3337(3) 0.0606(17) Uani 1 1 d . . .
C104 C 0.7024(3) -0.0615(3) 0.3876(3) 0.0499(14) Uani 1 1 d . . .
C105 C 0.6792(4) -0.1126(4) 0.4121(3) 0.072(2) Uani 1 1 d . . .
H89 H 0.6352 -0.1401 0.3963 0.087 Uiso 1 1 calc R . .
C106 C 0.7217(5) -0.1233(4) 0.4607(3) 0.072(2) Uani 1 1 d . . .
H90 H 0.7067 -0.1586 0.4786 0.087 Uiso 1 1 calc R . .
C107 C 0.7840(4) -0.0842(3) 0.4826(3) 0.0655(19) Uani 1 1 d . . .
H91 H 0.8139 -0.0923 0.5152 0.079 Uiso 1 1 calc R . .
C108 C 0.8035(4) -0.0320(3) 0.4568(3) 0.0603(17) Uani 1 1 d . . .
H92 H 0.8468 -0.0033 0.4727 0.072 Uiso 1 1 calc R . .
C109 C 0.8094(4) 0.3208(3) -0.1602(3) 0.0623(18) Uani 1 1 d . . .
H93 H 0.8508 0.3525 -0.1459 0.075 Uiso 1 1 calc R . .
C110 C 0.7682(4) 0.3234(4) -0.2117(3) 0.070(2) Uani 1 1 d . . .
H94 H 0.7814 0.3558 -0.2333 0.084 Uiso 1 1 calc R . .
C111 C 0.7074(5) 0.2781(4) -0.2314(3) 0.070(2) Uani 1 1 d . . .
H95 H 0.6784 0.2790 -0.2670 0.084 Uiso 1 1 calc R . .
C112 C 0.6887(4) 0.2323(3) -0.2001(3) 0.0605(18) Uani 1 1 d . . .
H96 H 0.6460 0.2019 -0.2129 0.073 Uiso 1 1 calc R . .
C113 C 0.7324(4) 0.2305(3) -0.1497(2) 0.0487(15) Uani 1 1 d . . .
C114 C 0.7181(4) 0.1840(3) -0.1108(3) 0.0541(16) Uani 1 1 d . . .
C115 C 0.8209(3) 0.1780(3) 0.0171(2) 0.0473(14) Uani 1 1 d . . .
C116 C 0.8307(4) 0.1446(3) 0.0673(3) 0.0536(16) Uani 1 1 d . . .
C117 C 0.7821(3) 0.0949(3) 0.0717(3) 0.0537(16) Uani 1 1 d . . .
H97 H 0.7415 0.0804 0.0423 0.064 Uiso 1 1 calc R . .
C118 C 0.7904(3) 0.0661(3) 0.1162(3) 0.0542(16) Uani 1 1 d . . .
H98 H 0.7553 0.0312 0.1190 0.065 Uiso 1 1 calc R . .
C119 C 0.8460(4) 0.0845(3) 0.1569(3) 0.0535(16) Uani 1 1 d . . .
C120 C 0.8574(4) 0.0514(3) 0.2062(3) 0.0515(15) Uani 1 1 d . . .
C121 C 0.8001(3) -0.0761(3) 0.2680(3) 0.0529(16) Uani 1 1 d . . .
C122 C 0.8392(4) -0.0975(3) 0.3189(3) 0.0575(17) Uani 1 1 d . . .
C123 C 0.8131(5) -0.1492(4) 0.3425(3) 0.074(2) Uani 1 1 d . . .
H99 H 0.7671 -0.1734 0.3278 0.089 Uiso 1 1 calc R . .
C124 C 0.8551(6) -0.1647(4) 0.3876(4) 0.083(3) Uani 1 1 d . . .
H100 H 0.8391 -0.2011 0.4038 0.099 Uiso 1 1 calc R . .
C125 C 0.9209(5) -0.1276(4) 0.4098(3) 0.073(2) Uani 1 1 d . . .
H101 H 0.9506 -0.1377 0.4415 0.088 Uiso 1 1 calc R . .
C126 C 0.9419(4) -0.0760(3) 0.3850(2) 0.0567(17) Uani 1 1 d . . .
H102 H 0.9866 -0.0496 0.4006 0.068 Uiso 1 1 calc R . .
C127 C 0.9765(5) 0.3194(4) -0.1962(4) 0.079(2) Uani 1 1 d . . .
H103 H 1.0106 0.3578 -0.1838 0.095 Uiso 1 1 calc R . .
C128 C 0.9339(7) 0.3114(6) -0.2499(5) 0.107(4) Uani 1 1 d . . .
H104 H 0.9379 0.3439 -0.2731 0.128 Uiso 1 1 calc R . .
C129 C 0.8864(6) 0.2558(5) -0.2683(3) 0.084(3) Uani 1 1 d . . .
H105 H 0.8573 0.2486 -0.3051 0.101 Uiso 1 1 calc R . .
C130 C 0.8808(4) 0.2101(4) -0.2334(3) 0.0666(19) Uani 1 1 d . . .
H106 H 0.8475 0.1711 -0.2452 0.080 Uiso 1 1 calc R . .
C131 C 0.9245(4) 0.2226(4) -0.1815(3) 0.0537(17) Uani 1 1 d . . .
C132 C 0.9225(3) 0.1750(3) -0.1399(2) 0.0483(14) Uani 1 1 d . . .
C133 C 1.0150(3) 0.1765(3) -0.0071(2) 0.0508(15) Uani 1 1 d . . .
C134 C 1.0206(3) 0.1380(3) 0.0392(2) 0.0474(14) Uani 1 1 d . . .
C135 C 0.9841(4) 0.0750(3) 0.0349(3) 0.0563(16) Uani 1 1 d . . .
H107 H 0.9528 0.0540 0.0008 0.068 Uiso 1 1 calc R . .
C136 C 0.9950(4) 0.0447(3) 0.0818(3) 0.0588(17) Uani 1 1 d . . .
H108 H 0.9717 0.0020 0.0807 0.071 Uiso 1 1 calc R . .
C137 C 1.0407(3) 0.0776(3) 0.1306(2) 0.0478(14) Uani 1 1 d . . .
C138 C 1.0586(3) 0.0515(3) 0.1837(2) 0.0446(13) Uani 1 1 d . . .
C139 C 1.0310(4) -0.0762(3) 0.2512(2) 0.0467(14) Uani 1 1 d . . .
C140 C 1.0679(4) -0.0851(3) 0.3083(3) 0.0541(16) Uani 1 1 d . . .
C141 C 1.0538(4) -0.1404(3) 0.3313(3) 0.0609(18) Uani 1 1 d . . .
H109 H 1.0190 -0.1758 0.3110 0.073 Uiso 1 1 calc R . .
C142 C 1.0921(4) -0.1433(3) 0.3853(3) 0.064(2) Uani 1 1 d . . .
H110 H 1.0839 -0.1805 0.4026 0.076 Uiso 1 1 calc R . .
C143 C 1.1410(4) -0.0917(4) 0.4119(3) 0.066(2) Uani 1 1 d . . .
H111 H 1.1683 -0.0928 0.4482 0.079 Uiso 1 1 calc R . .
C144 C 1.1518(4) -0.0374(3) 0.3869(3) 0.0566(16) Uani 1 1 d . . .
H112 H 1.1858 -0.0014 0.4070 0.068 Uiso 1 1 calc R . .
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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N43 170.7(2) . . ?
N3 Cu1 O1 76.1(2) . . ?
N43 Cu1 O1 97.2(2) . . ?
N3 Cu1 N1 77.9(2) . . ?
N43 Cu1 N1 108.8(2) . . ?
O1 Cu1 N1 154.0(2) . . ?
N3 Cu1 O9 99.0(2) . . ?
N43 Cu1 O9 76.0(2) . . ?
O1 Cu1 O9 102.86(16) . . ?
N1 Cu1 O9 82.11(17) . . ?
N3 Cu1 N41 109.4(2) . . ?
N43 Cu1 N41 75.9(2) . . ?
O1 Cu1 N41 84.37(18) . . ?
N1 Cu1 N41 103.5(2) . . ?
O9 Cu1 N41 151.6(2) . . ?
N53 Cu2 O11 78.8(2) . . ?
N53 Cu2 N51 80.7(2) . . ?
O11 Cu2 N51 158.4(2) . . ?
N53 Cu2 N5 165.6(2) . . ?
O11 Cu2 N5 99.67(19) . . ?
N51 Cu2 N5 98.5(2) . . ?
N53 Cu2 O1 117.6(2) . . ?
O11 Cu2 O1 91.53(17) . . ?
N51 Cu2 O1 104.01(18) . . ?
N5 Cu2 O1 76.63(19) . . ?
N63 Cu3 O2 162.5(2) . . ?
N63 Cu3 O13 80.4(2) . . ?
O2 Cu3 O13 98.13(18) . . ?
N63 Cu3 N61 80.2(2) . . ?
O2 Cu3 N61 99.4(2) . . ?
O13 Cu3 N61 160.3(2) . . ?
N63 Cu3 N6 120.5(2) . . ?
O2 Cu3 N6 76.67(18) . . ?
O13 Cu3 N6 88.37(18) . . ?
N61 Cu3 N6 104.34(19) . . ?
N8 Cu4 N73 164.1(2) . . ?
N8 Cu4 N71 112.3(2) . . ?
N73 Cu4 N71 78.5(2) . . ?
N8 Cu4 N10 77.8(2) . . ?
N73 Cu4 N10 113.2(2) . . ?
N71 Cu4 N10 98.3(2) . . ?
N8 Cu4 O2 75.6(2) . . ?
N73 Cu4 O2 93.4(2) . . ?
N71 Cu4 O2 89.03(19) . . ?
N10 Cu4 O2 153.3(2) . . ?
N8 Cu4 O15 94.9(2) . . ?
N73 Cu4 O15 74.60(18) . . ?
N71 Cu4 O15 152.7(2) . . ?
N10 Cu4 O15 88.60(17) . . ?
O2 Cu4 O15 96.57(15) . . ?
N18 Cu5 O15 167.0(2) . . ?
N18 Cu5 O4 79.2(2) . . ?
O15 Cu5 O4 96.84(18) . . ?
N18 Cu5 N20 79.9(2) . . ?
O15 Cu5 N20 102.0(2) . . ?
O4 Cu5 N20 157.9(2) . . ?
N18 Cu5 N75 115.4(2) . . ?
O15 Cu5 N75 76.94(17) . . ?
O4 Cu5 N75 92.32(17) . . ?
N20 Cu5 N75 103.16(19) . . ?
N28 Cu6 O6 80.50(19) . . ?
N28 Cu6 N76 170.7(2) . . ?
O6 Cu6 N76 95.79(19) . . ?
N28 Cu6 N30 80.5(2) . . ?
O6 Cu6 N30 160.0(2) . . ?
N76 Cu6 N30 102.0(2) . . ?
N28 Cu6 O16 111.28(18) . . ?
O6 Cu6 O16 93.10(17) . . ?
N76 Cu6 O16 77.35(17) . . ?
N30 Cu6 O16 99.59(17) . . ?
N78 Cu7 N38 161.0(2) . . ?
N78 Cu7 O16 77.83(18) . . ?
N38 Cu7 O16 102.13(18) . . ?
N78 Cu7 N80 79.7(2) . . ?
N38 Cu7 N80 100.25(19) . . ?
O16 Cu7 N80 157.24(19) . . ?
N78 Cu7 N40 124.4(2) . . ?
N38 Cu7 N40 74.5(2) . . ?
O16 Cu7 N40 90.60(17) . . ?
N80 Cu7 N40 99.34(19) . . ?
N78 Cu7 O8 89.40(18) . . ?
N38 Cu7 O8 71.94(18) . . ?
O16 Cu7 O8 101.92(15) . . ?
N80 Cu7 O8 81.14(17) . . ?
N40 Cu7 O8 145.93(18) . . ?
N68 Cu8 O8 165.43(19) . . ?
N68 Cu8 O14 80.0(2) . . ?
O8 Cu8 O14 93.71(17) . . ?
N68 Cu8 N70 80.5(2) . . ?
O8 Cu8 N70 103.1(2) . . ?
O14 Cu8 N70 158.7(2) . . ?
N68 Cu8 N36 117.0(2) . . ?
O8 Cu8 N36 76.85(17) . . ?
O14 Cu8 N36 99.71(17) . . ?
N70 Cu8 N36 96.78(18) . . ?
N58 Cu9 O12 80.02(19) . . ?
N58 Cu9 N35 166.42(19) . . ?
O12 Cu9 N35 91.71(18) . . ?
N58 Cu9 N60 80.8(2) . . ?
O12 Cu9 N60 158.9(2) . . ?
N35 Cu9 N60 105.3(2) . . ?
N58 Cu9 O7 114.58(19) . . ?
O12 Cu9 O7 102.52(16) . . ?
N35 Cu9 O7 77.58(18) . . ?
N60 Cu9 O7 93.38(18) . . ?
N33 Cu10 N48 169.3(2) . . ?
N33 Cu10 O7 77.58(19) . . ?
N48 Cu10 O7 96.47(19) . . ?
N33 Cu10 N31 78.4(2) . . ?
N48 Cu10 N31 107.4(2) . . ?
O7 Cu10 N31 156.0(2) . . ?
N33 Cu10 O10 95.58(19) . . ?
N48 Cu10 O10 75.43(19) . . ?
O7 Cu10 O10 90.74(15) . . ?
N31 Cu10 O10 92.41(18) . . ?
N33 Cu10 N50 114.2(2) . . ?
N48 Cu10 N50 75.0(2) . . ?
O7 Cu10 N50 96.38(17) . . ?
N31 Cu10 N50 92.7(2) . . ?
O10 Cu10 N50 150.2(2) . . ?
N23 Cu11 O5 79.8(2) . . ?
N23 Cu11 O10 155.6(3) . . ?
O5 Cu11 O10 99.8(2) . . ?
N23 Cu11 N21 79.8(3) . . ?
O5 Cu11 N21 159.3(2) . . ?
O10 Cu11 N21 97.1(2) . . ?
N23 Cu11 N46 128.7(3) . . ?
O5 Cu11 N46 93.28(18) . . ?
O10 Cu11 N46 75.63(17) . . ?
N21 Cu11 N46 102.5(2) . . ?
N13 Cu12 O3 79.2(2) . . ?
N13 Cu12 N11 79.5(3) . . ?
O3 Cu12 N11 157.5(2) . . ?
N13 Cu12 N45 159.6(3) . . ?
O3 Cu12 N45 96.3(2) . . ?
N11 Cu12 N45 101.1(2) . . ?
N13 Cu12 O9 122.1(3) . . ?
O3 Cu12 O9 92.6(2) . . ?
N11 Cu12 O9 104.9(2) . . ?
N45 Cu12 O9 77.69(18) . . ?
N15 Na1 N55 173.4(7) . . ?
N15 Na1 O11 102.3(6) . . ?
N55 Na1 O11 83.6(4) . . ?
N15 Na1 O3 79.8(4) . . ?
N55 Na1 O3 99.7(5) . . ?
O11 Na1 O3 122.3(4) . . ?
N15 Na1 C26 29.2(3) . . ?
N55 Na1 C26 147.1(6) . . ?
O11 Na1 C26 125.9(5) . . ?
O3 Na1 C26 54.2(3) . . ?
N15 Na1 C98 157.7(6) . . ?
N55 Na1 C98 27.3(3) . . ?
O11 Na1 C98 56.7(3) . . ?
O3 Na1 C98 116.5(4) . . ?
C26 Na1 C98 170.7(4) . . ?
N15 Na1 N16 27.4(3) . . ?
N55 Na1 N16 150.5(6) . . ?
O11 Na1 N16 94.8(4) . . ?
O3 Na1 N16 105.9(4) . . ?
C26 Na1 N16 52.1(3) . . ?
C98 Na1 N16 136.9(4) . . ?
N15 Na1 N56 150.3(6) . . ?
N55 Na1 N56 23.4(3) . . ?
O11 Na1 N56 106.5(4) . . ?
O3 Na1 N56 90.8(4) . . ?
C26 Na1 N56 126.4(4) . . ?
C98 Na1 N56 49.8(3) . . ?
N16 Na1 N56 140.1(4) . . ?
N15 Na1 C97 127.8(6) . . ?
N55 Na1 C97 58.0(4) . . ?
O11 Na1 C97 25.57(19) . . ?
O3 Na1 C97 122.1(4) . . ?
C26 Na1 C97 150.0(5) . . ?
C98 Na1 C97 31.3(2) . . ?
N16 Na1 C97 116.6(4) . . ?
N56 Na1 C97 81.0(3) . . ?
N15 Na1 C25 55.9(4) . . ?
N55 Na1 C25 122.8(5) . . ?
O11 Na1 C25 126.6(5) . . ?
O3 Na1 C25 24.36(19) . . ?
C26 Na1 C25 30.0(2) . . ?
C98 Na1 C25 140.7(4) . . ?
N16 Na1 C25 81.5(3) . . ?
N56 Na1 C25 109.6(4) . . ?
C97 Na1 C25 138.3(4) . . ?
N15 Na1 Na3 118.3(5) . . ?
N55 Na1 Na3 55.4(4) . . ?
O11 Na1 Na3 137.7(4) . . ?
O3 Na1 Na3 78.7(3) . . ?
C26 Na1 Na3 96.3(4) . . ?
C98 Na1 Na3 81.3(3) . . ?
N16 Na1 Na3 115.4(4) . . ?
N56 Na1 Na3 32.0(2) . . ?
C97 Na1 Na3 112.6(4) . . ?
C25 Na1 Na3 88.3(3) . . ?
N15 Na1 Na2 62.2(5) . . ?
N55 Na1 Na2 116.2(6) . . ?
O11 Na1 Na2 82.9(5) . . ?
O3 Na1 Na2 138.9(5) . . ?
C26 Na1 Na2 84.9(5) . . ?
C98 Na1 Na2 104.4(5) . . ?
N16 Na1 Na2 34.9(4) . . ?
N56 Na1 Na2 114.1(5) . . ?
C97 Na1 Na2 94.8(5) . . ?
C25 Na1 Na2 114.9(5) . . ?
Na3 Na1 Na2 104.9(4) . . ?
N65 Na2 N16 145.3(11) . . ?
N65 Na2 O4 127.4(12) . . ?
N16 Na2 O4 81.3(8) . . ?
N65 Na2 O13 84.1(9) . . ?
N16 Na2 O13 115.9(10) . . ?
O4 Na2 O13 94.5(7) . . ?
N65 Na2 C116 30.6(5) . . ?
N16 Na2 C116 138.6(10) . . ?
O4 Na2 C116 137.0(9) . . ?
O13 Na2 C116 58.1(5) . . ?
N65 Na2 C29 144.7(11) . . ?
N16 Na2 C29 31.3(4) . . ?
O4 Na2 C29 57.3(5) . . ?
O13 Na2 C29 131.1(8) . . ?
C116 Na2 C29 165.5(8) . . ?
N65 Na2 N66 24.8(4) . . ?
N16 Na2 N66 126.3(9) . . ?
O4 Na2 N66 123.8(9) . . ?
O13 Na2 N66 108.8(8) . . ?
C116 Na2 N66 53.1(4) . . ?
C29 Na2 N66 120.0(8) . . ?
N65 Na2 C30 136.1(11) . . ?
N16 Na2 C30 60.8(6) . . ?
O4 Na2 C30 27.3(3) . . ?
O13 Na2 C30 118.8(7) . . ?
C116 Na2 C30 160.5(9) . . ?
C29 Na2 C30 31.9(3) . . ?
N66 Na2 C30 119.4(8) . . ?
N65 Na2 C115 61.1(7) . . ?
N16 Na2 C115 126.6(10) . . ?
O4 Na2 C115 119.0(7) . . ?
O13 Na2 C115 26.8(3) . . ?
C116 Na2 C115 32.2(3) . . ?
C29 Na2 C115 153.1(9) . . ?
N66 Na2 C115 85.0(6) . . ?
C30 Na2 C115 145.1(7) . . ?
N65 Na2 N15 124.8(9) . . ?
N16 Na2 N15 22.2(4) . . ?
O4 Na2 N15 103.5(8) . . ?
O13 Na2 N15 114.6(8) . . ?
C116 Na2 N15 117.6(7) . . ?
C29 Na2 N15 50.2(4) . . ?
N66 Na2 N15 110.8(6) . . ?
C30 Na2 N15 81.6(6) . . ?
C115 Na2 N15 114.5(7) . . ?
N65 Na2 Na4 57.9(6) . . ?
N16 Na2 Na4 97.0(7) . . ?
O4 Na2 Na4 109.7(7) . . ?
O13 Na2 Na4 141.9(8) . . ?
C116 Na2 Na4 84.7(5) . . ?
C29 Na2 Na4 87.0(6) . . ?
N66 Na2 Na4 33.1(3) . . ?
C30 Na2 Na4 93.3(6) . . ?
C115 Na2 Na4 116.9(6) . . ?
N15 Na2 Na4 88.4(5) . . ?
N65 Na2 Na1 92.9(8) . . ?
N16 Na2 Na1 55.1(6) . . ?
O4 Na2 Na1 136.2(9) . . ?
O13 Na2 Na1 107.4(7) . . ?
C116 Na2 Na1 86.2(6) . . ?
C29 Na2 Na1 80.2(6) . . ?
N66 Na2 Na1 84.7(5) . . ?
C30 Na2 Na1 112.0(7) . . ?
C115 Na2 Na1 93.5(6) . . ?
N15 Na2 Na1 32.9(3) . . ?
Na4 Na2 Na1 75.1(4) . . ?
N56 Na3 N25 160.1(4) . . ?
N56 Na3 O12 81.3(3) . . ?
N25 Na3 O12 111.0(4) . . ?
N56 Na3 O5 120.3(4) . . ?
N25 Na3 O5 75.5(3) . . ?
O12 Na3 O5 94.9(2) . . ?
N56 Na3 N55 27.4(3) . . ?
N25 Na3 N55 135.1(4) . . ?
O12 Na3 N55 107.9(3) . . ?
O5 Na3 N55 122.6(3) . . ?
N56 Na3 C101 26.5(3) . . ?
N25 Na3 C101 156.9(4) . . ?
O12 Na3 C101 55.1(2) . . ?
O5 Na3 C101 120.9(3) . . ?
N55 Na3 C101 52.7(2) . . ?
N56 Na3 C44 156.7(4) . . ?
N25 Na3 C44 26.0(3) . . ?
O12 Na3 C44 119.7(3) . . ?
O5 Na3 C44 52.6(2) . . ?
N55 Na3 C44 132.3(3) . . ?
C101 Na3 C44 172.7(3) . . ?
N56 Na3 N26 138.2(3) . . ?
N25 Na3 N26 24.1(2) . . ?
O12 Na3 N26 108.9(3) . . ?
O5 Na3 N26 99.6(2) . . ?
N55 Na3 N26 119.8(3) . . ?
C101 Na3 N26 136.0(3) . . ?
C44 Na3 N26 48.8(2) . . ?
N56 Na3 C102 55.9(3) . . ?
N25 Na3 C102 135.0(4) . . ?
O12 Na3 C102 25.38(15) . . ?
O5 Na3 C102 107.0(2) . . ?
N55 Na3 C102 82.6(2) . . ?
C101 Na3 C102 29.89(18) . . ?
C44 Na3 C102 144.5(3) . . ?
N26 Na3 C102 126.5(3) . . ?
N56 Na3 C43 136.3(4) . . ?
N25 Na3 C43 54.6(3) . . ?
O12 Na3 C43 113.5(2) . . ?
O5 Na3 C43 24.75(17) . . ?
N55 Na3 C43 125.5(3) . . ?
C101 Na3 C43 144.9(3) . . ?
C44 Na3 C43 29.36(19) . . ?
N26 Na3 C43 78.1(2) . . ?
C102 Na3 C43 130.4(2) . . ?
N56 Na3 Na1 62.1(3) . . ?
N25 Na3 Na1 101.4(4) . . ?
O12 Na3 Na1 141.0(3) . . ?
O5 Na3 Na1 114.3(3) . . ?
N55 Na3 Na1 34.7(2) . . ?
C101 Na3 Na1 86.8(3) . . ?
C44 Na3 Na1 98.9(3) . . ?
N26 Na3 Na1 91.8(3) . . ?
C102 Na3 Na1 116.6(3) . . ?
C43 Na3 Na1 102.8(3) . . ?
N56 Na3 Na4 104.3(3) . . ?
N25 Na3 Na4 58.5(2) . . ?
O12 Na3 Na4 103.0(2) . . ?
O5 Na3 Na4 133.9(2) . . ?
N55 Na3 Na4 91.7(2) . . ?
C101 Na3 Na4 103.9(2) . . ?
C44 Na3 Na4 81.98(19) . . ?
N26 Na3 Na4 34.48(16) . . ?
C102 Na3 Na4 107.11(19) . . ?
C43 Na3 Na4 111.2(2) . . ?
Na1 Na3 Na4 75.56(19) . . ?
N66 Na4 N26 166.0(4) . . ?
N66 Na4 O6 110.5(3) . . ?
N26 Na4 O6 82.4(3) . . ?
N66 Na4 O14 80.1(3) . . ?
N26 Na4 O14 101.2(3) . . ?
O6 Na4 O14 109.5(2) . . ?
N66 Na4 C119 29.6(3) . . ?
N26 Na4 C119 142.1(3) . . ?
O6 Na4 C119 131.6(2) . . ?
O14 Na4 C119 56.37(18) . . ?
N66 Na4 C47 161.7(3) . . ?
N26 Na4 C47 27.4(2) . . ?
O6 Na4 C47 56.09(18) . . ?
O14 Na4 C47 115.1(2) . . ?
C119 Na4 C47 168.7(2) . . ?
N66 Na4 N65 25.1(3) . . ?
N26 Na4 N65 150.5(3) . . ?
O6 Na4 N65 100.7(2) . . ?
O14 Na4 N65 105.2(2) . . ?
C119 Na4 N65 52.4(2) . . ?
C47 Na4 N65 138.2(2) . . ?
N66 Na4 N25 141.6(4) . . ?
N26 Na4 N25 24.5(2) . . ?
O6 Na4 N25 106.1(2) . . ?
O14 Na4 N25 98.3(2) . . ?
C119 Na4 N25 121.1(2) . . ?
C47 Na4 N25 50.09(19) . . ?
N65 Na4 N25 135.7(3) . . ?
N66 Na4 C120 58.2(3) . . ?
N26 Na4 C120 118.4(3) . . ?
O6 Na4 C120 129.1(2) . . ?
O14 Na4 C120 26.91(16) . . ?
C119 Na4 C120 30.71(19) . . ?
C47 Na4 C120 139.2(2) . . ?
N65 Na4 C120 82.6(2) . . ?
N25 Na4 C120 105.6(2) . . ?
N66 Na4 C48 135.5(3) . . ?
N26 Na4 C48 57.1(3) . . ?
O6 Na4 C48 25.30(16) . . ?
O14 Na4 C48 112.6(2) . . ?
C119 Na4 C48 155.1(2) . . ?
C47 Na4 C48 31.00(18) . . ?
N65 Na4 C48 121.5(2) . . ?
N25 Na4 C48 80.9(2) . . ?
C120 Na4 C48 138.8(2) . . ?
N66 Na4 Na2 55.9(4) . . ?
N26 Na4 Na2 122.0(5) . . ?
O6 Na4 Na2 86.3(4) . . ?
O14 Na4 Na2 135.9(4) . . ?
C119 Na4 Na2 82.0(4) . . ?
C47 Na4 Na2 107.9(4) . . ?
N65 Na4 Na2 30.8(4) . . ?
N25 Na4 Na2 117.0(4) . . ?
C120 Na4 Na2 112.7(4) . . ?
C48 Na4 Na2 99.0(4) . . ?
N66 Na4 Na3 106.3(3) . . ?
N26 Na4 Na3 59.9(2) . . ?
O6 Na4 Na3 140.9(2) . . ?
O14 Na4 Na3 89.10(17) . . ?
C119 Na4 Na3 87.43(19) . . ?
C47 Na4 Na3 85.01(18) . . ?
N65 Na4 Na3 107.3(2) . . ?
N25 Na4 Na3 35.52(17) . . ?
C120 Na4 Na3 81.88(17) . . ?
C48 Na4 Na3 116.00(18) . . ?
Na2 Na4 Na3 104.3(4) . . ?
C7 O1 Cu1 107.2(4) . . ?
C7 O1 Cu2 113.2(4) . . ?
Cu1 O1 Cu2 139.4(2) . . ?
C12 O2 Cu3 120.4(4) . . ?
C12 O2 Cu4 107.8(4) . . ?
Cu3 O2 Cu4 128.4(2) . . ?
C25 O3 Cu12 111.8(4) . . ?
C25 O3 Na1 102.6(5) . . ?
Cu12 O3 Na1 141.4(3) . . ?
C30 O4 Cu5 111.9(4) . . ?
C30 O4 Na2 96.6(6) . . ?
Cu5 O4 Na2 134.9(6) . . ?
C43 O5 Cu11 109.2(4) . . ?
C43 O5 Na3 103.4(4) . . ?
Cu11 O5 Na3 137.5(3) . . ?
C48 O6 Cu6 108.9(4) . . ?
C48 O6 Na4 106.9(4) . . ?
Cu6 O6 Na4 140.4(2) . . ?
C61 O7 Cu10 106.8(4) . . ?
C61 O7 Cu9 111.1(3) . . ?
Cu10 O7 Cu9 140.2(2) . . ?
C66 O8 Cu8 119.7(4) . . ?
C66 O8 Cu7 105.2(4) . . ?
Cu8 O8 Cu7 131.34(19) . . ?
C79 O9 Cu12 113.5(4) . . ?
C79 O9 Cu1 105.7(4) . . ?
Cu12 O9 Cu1 140.2(2) . . ?
C84 O10 Cu11 121.8(4) . . ?
C84 O10 Cu10 106.3(4) . . ?
Cu11 O10 Cu10 130.6(2) . . ?
C97 O11 Cu2 110.0(4) . . ?
C97 O11 Na1 105.1(4) . . ?
Cu2 O11 Na1 141.6(4) . . ?
C102 O12 Cu9 110.6(4) . . ?
C102 O12 Na3 104.1(4) . . ?
Cu9 O12 Na3 144.2(2) . . ?
C115 O13 Cu3 110.4(4) . . ?
C115 O13 Na2 97.5(6) . . ?
Cu3 O13 Na2 144.9(6) . . ?
C120 O14 Cu8 109.3(4) . . ?
C120 O14 Na4 98.8(4) . . ?
Cu8 O14 Na4 146.0(2) . . ?
C133 O15 Cu5 119.6(3) . . ?
C133 O15 Cu4 106.9(3) . . ?
Cu5 O15 Cu4 130.9(2) . . ?
C138 O16 Cu7 109.4(3) . . ?
C138 O16 Cu6 112.0(3) . . ?
Cu7 O16 Cu6 138.3(2) . . ?
C1 N1 C5 117.2(6) . . ?
C1 N1 Cu1 130.5(6) . . ?
C5 N1 Cu1 111.9(4) . . ?
C6 N2 H1 120.0 . . ?
C6 N2 H2 120.0 . . ?
H1 N2 H2 120.0 . . ?
C6 N3 N4 116.3(6) . . ?
C6 N3 Cu1 121.1(5) . . ?
N4 N3 Cu1 121.6(4) . . ?
C7 N4 N3 107.9(6) . . ?
C8 N5 N6 120.7(6) . . ?
C8 N5 Cu2 118.8(4) . . ?
N6 N5 Cu2 120.5(4) . . ?
C11 N6 N5 118.8(5) . . ?
C11 N6 Cu3 112.0(4) . . ?
N5 N6 Cu3 128.6(4) . . ?
C12 N7 N8 108.9(6) . . ?
C13 N8 N7 115.4(6) . . ?
C13 N8 Cu4 120.8(5) . . ?
N7 N8 Cu4 120.8(4) . . ?
C13 N9 H3 120.0 . . ?
C13 N9 H4 120.0 . . ?
H3 N9 H4 120.0 . . ?
C18 N10 C14 118.9(7) . . ?
C18 N10 Cu4 128.7(6) . . ?
C14 N10 Cu4 112.4(4) . . ?
C23 N11 C19 119.9(6) . . ?
C23 N11 Cu12 113.9(5) . . ?
C19 N11 Cu12 126.1(6) . . ?
C24 N12 H5 120.0 . . ?
C24 N12 H6 120.0 . . ?
H5 N12 H6 120.0 . . ?
C24 N13 N14 122.4(7) . . ?
C24 N13 Cu12 120.2(6) . . ?
N14 N13 Cu12 116.7(4) . . ?
C25 N14 N13 107.4(7) . . ?
N16 N15 C26 115.7(7) . . ?
N16 N15 Na1 116.0(6) . . ?
C26 N15 Na1 112.3(6) . . ?
N16 N15 Na2 31.1(5) . . ?
C26 N15 Na2 135.5(7) . . ?
Na1 N15 Na2 84.9(5) . . ?
N15 N16 C29 116.9(7) . . ?
N15 N16 Na2 126.7(8) . . ?
C29 N16 Na2 104.2(8) . . ?
N15 N16 Na1 36.7(4) . . ?
C29 N16 Na1 136.6(6) . . ?
Na2 N16 Na1 90.0(7) . . ?
C30 N17 N18 107.9(5) . . ?
C31 N18 N17 121.4(6) . . ?
C31 N18 Cu5 121.2(4) . . ?
N17 N18 Cu5 117.4(4) . . ?
C31 N19 H7 120.0 . . ?
C31 N19 H8 120.0 . . ?
H7 N19 H8 120.0 . . ?
C36 N20 C32 119.2(6) . . ?
C36 N20 Cu5 127.6(6) . . ?
C32 N20 Cu5 113.1(4) . . ?
C41 N21 C37 120.9(7) . . ?
C41 N21 Cu11 112.7(5) . . ?
C37 N21 Cu11 126.0(6) . . ?
C42 N22 H9 120.0 . . ?
C42 N22 H10 120.0 . . ?
H9 N22 H10 120.0 . . ?
C42 N23 N24 121.0(7) . . ?
C42 N23 Cu11 120.5(6) . . ?
N24 N23 Cu11 118.5(5) . . ?
C43 N24 N23 106.6(7) . . ?
C44 N25 N26 118.8(7) . . ?
C44 N25 Na3 115.8(5) . . ?
N26 N25 Na3 120.7(5) . . ?
C44 N25 Na4 145.5(6) . . ?
N26 N25 Na4 34.8(4) . . ?
Na3 N25 Na4 86.0(3) . . ?
N25 N26 C47 119.1(7) . . ?
N25 N26 Na4 120.7(5) . . ?
C47 N26 Na4 113.3(5) . . ?
N25 N26 Na3 35.2(4) . . ?
C47 N26 Na3 148.5(6) . . ?
Na4 N26 Na3 85.6(3) . . ?
C48 N27 N28 104.6(5) . . ?
C49 N28 N27 119.7(5) . . ?
C49 N28 Cu6 121.4(4) . . ?
N27 N28 Cu6 118.9(4) . . ?
C49 N29 H11 120.0 . . ?
C49 N29 H12 120.0 . . ?
H11 N29 H12 120.0 . . ?
C54 N30 C50 118.1(6) . . ?
C54 N30 Cu6 128.3(5) . . ?
C50 N30 Cu6 113.5(4) . . ?
C55 N31 C59 119.4(7) . . ?
C55 N31 Cu10 129.6(7) . . ?
C59 N31 Cu10 110.9(5) . . ?
C60 N32 H13 120.0 . . ?
C60 N32 H14 120.0 . . ?
H13 N32 H14 120.0 . . ?
C60 N33 N34 115.0(6) . . ?
C60 N33 Cu10 122.6(5) . . ?
N34 N33 Cu10 120.4(4) . . ?
C61 N34 N33 106.8(6) . . ?
N36 N35 C62 121.1(5) . . ?
N36 N35 Cu9 119.4(4) . . ?
C62 N35 Cu9 119.2(4) . . ?
C65 N36 N35 118.8(5) . . ?
C65 N36 Cu8 110.1(4) . . ?
N35 N36 Cu8 131.0(4) . . ?
C66 N37 N38 110.2(5) . . ?
C67 N38 N37 111.3(5) . . ?
C67 N38 Cu7 123.9(4) . . ?
N37 N38 Cu7 124.7(4) . . ?
C67 N39 H15 120.0 . . ?
C67 N39 H16 120.0 . . ?
H15 N39 H16 120.0 . . ?
C72 N40 C68 117.6(6) . . ?
C72 N40 Cu7 131.5(5) . . ?
C68 N40 Cu7 110.9(4) . . ?
C77 N41 C73 118.4(6) . . ?
C77 N41 Cu1 111.2(4) . . ?
C73 N41 Cu1 129.6(6) . . ?
C78 N42 H17 120.0 . . ?
C78 N42 H18 120.0 . . ?
H17 N42 H18 120.0 . . ?
C78 N43 N44 114.0(6) . . ?
C78 N43 Cu1 123.2(4) . . ?
N44 N43 Cu1 121.6(4) . . ?
C79 N44 N43 108.3(5) . . ?
C80 N45 N46 120.4(5) . . ?
C80 N45 Cu12 117.5(4) . . ?
N46 N45 Cu12 122.1(4) . . ?
C83 N46 N45 119.2(5) . . ?
C83 N46 Cu11 112.0(4) . . ?
N45 N46 Cu11 128.0(4) . . ?
C84 N47 N48 109.4(6) . . ?
C85 N48 N47 113.8(6) . . ?
C85 N48 Cu10 124.3(5) . . ?
N47 N48 Cu10 120.9(4) . . ?
C85 N49 H19 120.0 . . ?
C85 N49 H20 120.0 . . ?
H19 N49 H20 120.0 . . ?
C86 N50 C90 118.7(6) . . ?
C86 N50 Cu10 112.0(4) . . ?
C90 N50 Cu10 129.4(6) . . ?
C95 N51 C91 118.2(6) . . ?
C95 N51 Cu2 112.1(4) . . ?
C91 N51 Cu2 129.6(6) . . ?
C96 N52 H21 120.0 . . ?
C96 N52 H22 120.0 . . ?
H21 N52 H22 120.0 . . ?
C96 N53 N54 119.8(6) . . ?
C96 N53 Cu2 120.2(5) . . ?
N54 N53 Cu2 119.9(4) . . ?
C97 N54 N53 104.6(5) . . ?
C98 N55 N56 117.7(7) . . ?
C98 N55 Na1 114.5(6) . . ?
N56 N55 Na1 124.8(6) . . ?
C98 N55 Na3 148.8(5) . . ?
N56 N55 Na3 34.9(4) . . ?
Na1 N55 Na3 89.9(4) . . ?
C101 N56 N55 118.6(7) . . ?
C101 N56 Na3 119.8(5) . . ?
N55 N56 Na3 117.7(6) . . ?
C101 N56 Na1 146.6(5) . . ?
N55 N56 Na1 31.8(4) . . ?
Na3 N56 Na1 85.9(4) . . ?
C102 N57 N58 105.9(5) . . ?
C103 N58 N57 120.6(6) . . ?
C103 N58 Cu9 120.0(5) . . ?
N57 N58 Cu9 118.8(4) . . ?
C103 N59 H23 120.0 . . ?
C103 N59 H24 120.0 . . ?
H23 N59 H24 120.0 . . ?
C108 N60 C104 119.4(6) . . ?
C108 N60 Cu9 128.1(5) . . ?
C104 N60 Cu9 112.2(4) . . ?
C109 N61 C113 118.1(6) . . ?
C109 N61 Cu3 128.5(5) . . ?
C113 N61 Cu3 113.3(4) . . ?
C114 N62 H25 120.0 . . ?
C114 N62 H26 120.0 . . ?
H25 N62 H26 120.0 . . ?
C114 N63 N64 120.0(6) . . ?
C114 N63 Cu3 121.6(5) . . ?
N64 N63 Cu3 118.3(4) . . ?
C115 N64 N63 105.7(5) . . ?
N66 N65 C116 116.3(7) . . ?
N66 N65 Na2 124.6(9) . . ?
C116 N65 Na2 111.4(9) . . ?
N66 N65 Na4 33.3(4) . . ?
C116 N65 Na4 141.1(5) . . ?
Na2 N65 Na4 91.3(7) . . ?
N65 N66 C119 119.0(7) . . ?
N65 N66 Na4 121.6(6) . . ?
C119 N66 Na4 111.3(5) . . ?
N65 N66 Na2 30.6(6) . . ?
C119 N66 Na2 142.2(7) . . ?
Na4 N66 Na2 91.0(5) . . ?
C120 N67 N68 107.0(5) . . ?
C121 N68 N67 120.8(6) . . ?
C121 N68 Cu8 119.9(5) . . ?
N67 N68 Cu8 118.2(4) . . ?
C121 N69 H27 120.0 . . ?
C121 N69 H28 120.0 . . ?
H27 N69 H28 120.0 . . ?
C126 N70 C122 118.9(6) . . ?
C126 N70 Cu8 127.9(5) . . ?
C122 N70 Cu8 112.7(4) . . ?
C127 N71 C131 115.8(7) . . ?
C127 N71 Cu4 131.4(6) . . ?
C131 N71 Cu4 112.5(4) . . ?
C132 N72 H29 120.0 . . ?
C132 N72 H30 120.0 . . ?
H29 N72 H30 120.0 . . ?
C132 N73 N74 116.8(6) . . ?
C132 N73 Cu4 118.9(4) . . ?
N74 N73 Cu4 121.9(4) . . ?
C133 N74 N73 110.8(6) . . ?
C134 N75 N76 119.8(5) . . ?
C134 N75 Cu5 110.5(4) . . ?
N76 N75 Cu5 129.6(4) . . ?
C137 N76 N75 121.2(5) . . ?
C137 N76 Cu6 118.8(4) . . ?
N75 N76 Cu6 119.9(4) . . ?
C138 N77 N78 105.3(5) . . ?
C139 N78 N77 118.0(5) . . ?
C139 N78 Cu7 118.6(4) . . ?
N77 N78 Cu7 120.7(4) . . ?
C139 N79 H31 120.0 . . ?
C139 N79 H32 120.0 . . ?
H31 N79 H32 120.0 . . ?
C144 N80 C140 118.3(5) . . ?
C144 N80 Cu7 129.0(5) . . ?
C140 N80 Cu7 112.5(4) . . ?
O19 N81 O17 120.1(13) . . ?
O19 N81 O18 123.9(12) . . ?
O17 N81 O18 116.0(12) . . ?
O22 N82 O21 125.1(14) . . ?
O22 N82 O20 121.4(11) . . ?
O21 N82 O20 113.5(13) . . ?
O24 N83 O23 122.2(9) . . ?
O24 N83 O25 120.9(9) . . ?
O23 N83 O25 116.5(8) . . ?
O26 N84 O28 128.2(10) . . ?
O26 N84 O27 114.6(11) . . ?
O28 N84 O27 111.1(11) . . ?
O29 N85 O30 111.8(11) . . ?
O29 N85 O31 124.6(12) . . ?
O30 N85 O31 117.6(11) . . ?
O33 N86 O34 105.8(16) . . ?
O33 N86 O32 135.8(18) . . ?
O34 N86 O32 117.6(16) . . ?
N1 C1 C2 124.1(9) . . ?
N1 C1 H33 118.0 . . ?
C2 C1 H33 118.0 . . ?
C1 C2 C3 118.3(9) . . ?
C1 C2 H34 120.8 . . ?
C3 C2 H34 120.8 . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H35 120.2 . . ?
C4 C3 H35 120.2 . . ?
C5 C4 C3 116.7(9) . . ?
C5 C4 H36 121.6 . . ?
C3 C4 H36 121.6 . . ?
N1 C5 C4 124.0(7) . . ?
N1 C5 C6 112.7(6) . . ?
C4 C5 C6 123.3(8) . . ?
N3 C6 N2 123.1(7) . . ?
N3 C6 C5 115.2(7) . . ?
N2 C6 C5 121.7(6) . . ?
N4 C7 O1 127.1(6) . . ?
N4 C7 C8 115.8(7) . . ?
O1 C7 C8 117.0(6) . . ?
N5 C8 C9 121.3(6) . . ?
N5 C8 C7 114.1(6) . . ?
C9 C8 C7 124.5(7) . . ?
C10 C9 C8 118.3(7) . . ?
C10 C9 H37 120.9 . . ?
C8 C9 H37 120.9 . . ?
C9 C10 C11 119.0(7) . . ?
C9 C10 H38 120.5 . . ?
C11 C10 H38 120.5 . . ?
N6 C11 C10 121.8(6) . . ?
N6 C11 C12 113.5(6) . . ?
C10 C11 C12 124.7(6) . . ?
N7 C12 O2 125.3(6) . . ?
N7 C12 C11 118.0(6) . . ?
O2 C12 C11 116.7(6) . . ?
N9 C13 N8 125.6(6) . . ?
N9 C13 C14 121.5(6) . . ?
N8 C13 C14 112.8(6) . . ?
N10 C14 C15 123.3(7) . . ?
N10 C14 C13 114.0(6) . . ?
C15 C14 C13 122.6(8) . . ?
C14 C15 C16 117.6(9) . . ?
C14 C15 H39 121.2 . . ?
C16 C15 H39 121.2 . . ?
C17 C16 C15 119.7(9) . . ?
C17 C16 H40 120.2 . . ?
C15 C16 H40 120.2 . . ?
C16 C17 C18 117.4(8) . . ?
C16 C17 H41 121.3 . . ?
C18 C17 H41 121.3 . . ?
N10 C18 C17 123.0(10) . . ?
N10 C18 H42 118.5 . . ?
C17 C18 H42 118.5 . . ?
C20 C19 N11 119.6(9) . . ?
C20 C19 H43 120.2 . . ?
N11 C19 H43 120.2 . . ?
C19 C20 C21 119.6(9) . . ?
C19 C20 H44 120.2 . . ?
C21 C20 H44 120.2 . . ?
C22 C21 C20 119.2(8) . . ?
C22 C21 H45 120.4 . . ?
C20 C21 H45 120.4 . . ?
C21 C22 C23 119.9(9) . . ?
C21 C22 H46 120.1 . . ?
C23 C22 H46 120.1 . . ?
N11 C23 C22 120.9(7) . . ?
N11 C23 C24 113.7(7) . . ?
C22 C23 C24 124.4(8) . . ?
N13 C24 N12 126.8(9) . . ?
N13 C24 C23 111.6(7) . . ?
N12 C24 C23 121.5(8) . . ?
O3 C25 N14 123.3(7) . . ?
O3 C25 C26 116.2(6) . . ?
N14 C25 C26 119.9(7) . . ?
O3 C25 Na1 53.1(4) . . ?
N14 C25 Na1 165.1(7) . . ?
C26 C25 Na1 63.7(4) . . ?
C27 C26 N15 124.0(6) . . ?
C27 C26 C25 119.4(7) . . ?
N15 C26 C25 116.6(7) . . ?
C27 C26 Na1 143.6(6) . . ?
N15 C26 Na1 38.6(4) . . ?
C25 C26 Na1 86.3(5) . . ?
C26 C27 C28 119.9(7) . . ?
C26 C27 H47 120.1 . . ?
C28 C27 H47 120.1 . . ?
C29 C28 C27 119.6(7) . . ?
C29 C28 H48 120.2 . . ?
C27 C28 H48 120.2 . . ?
C28 C29 N16 123.9(7) . . ?
C28 C29 C30 119.7(7) . . ?
N16 C29 C30 116.3(6) . . ?
C28 C29 Na2 152.1(7) . . ?
N16 C29 Na2 44.5(6) . . ?
C30 C29 Na2 77.8(6) . . ?
O4 C30 N17 123.2(6) . . ?
O4 C30 C29 120.2(6) . . ?
N17 C30 C29 116.6(6) . . ?
O4 C30 Na2 56.1(5) . . ?
N17 C30 Na2 153.2(6) . . ?
C29 C30 Na2 70.4(6) . . ?
N18 C31 N19 126.8(6) . . ?
N18 C31 C32 112.1(6) . . ?
N19 C31 C32 121.1(7) . . ?
C33 C32 N20 121.3(6) . . ?
C33 C32 C31 125.1(7) . . ?
N20 C32 C31 113.7(6) . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H49 119.6 . . ?
C32 C33 H49 119.6 . . ?
C33 C34 C35 119.0(8) . . ?
C33 C34 H50 120.5 . . ?
C35 C34 H50 120.5 . . ?
C34 C35 C36 119.8(8) . . ?
C34 C35 H51 120.1 . . ?
C36 C35 H51 120.1 . . ?
N20 C36 C35 119.8(8) . . ?
N20 C36 H52 120.1 . . ?
C35 C36 H52 120.1 . . ?
N21 C37 C38 119.7(9) . . ?
N21 C37 H53 120.1 . . ?
C38 C37 H53 120.1 . . ?
C39 C38 C37 121.0(9) . . ?
C39 C38 H54 119.5 . . ?
C37 C38 H54 119.5 . . ?
C38 C39 C40 118.1(8) . . ?
C38 C39 H55 121.0 . . ?
C40 C39 H55 121.0 . . ?
C41 C40 C39 118.7(10) . . ?
C41 C40 H56 120.7 . . ?
C39 C40 H56 120.7 . . ?
N21 C41 C40 120.0(8) . . ?
N21 C41 C42 113.3(7) . . ?
C40 C41 C42 126.2(9) . . ?
N23 C42 N22 123.1(9) . . ?
N23 C42 C41 113.2(8) . . ?
N22 C42 C41 123.1(8) . . ?
N24 C43 O5 125.7(6) . . ?
N24 C43 C44 119.5(7) . . ?
O5 C43 C44 114.8(6) . . ?
N24 C43 Na3 157.8(6) . . ?
O5 C43 Na3 51.9(3) . . ?
C44 C43 Na3 67.9(4) . . ?
C45 C44 N25 120.6(7) . . ?
C45 C44 C43 120.2(7) . . ?
N25 C44 C43 119.1(6) . . ?
C45 C44 Na3 152.6(6) . . ?
N25 C44 Na3 38.3(4) . . ?
C43 C44 Na3 82.8(4) . . ?
C44 C45 C46 120.3(8) . . ?
C44 C45 H57 119.8 . . ?
C46 C45 H57 119.8 . . ?
C47 C46 C45 120.7(8) . . ?
C47 C46 H58 119.7 . . ?
C45 C46 H58 119.7 . . ?
C46 C47 N26 120.4(6) . . ?
C46 C47 C48 123.6(6) . . ?
N26 C47 C48 116.0(6) . . ?
C46 C47 Na4 151.8(6) . . ?
N26 C47 Na4 39.3(4) . . ?
C48 C47 Na4 80.1(4) . . ?
O6 C48 N27 126.8(6) . . ?
O6 C48 C47 116.1(6) . . ?
N27 C48 C47 117.1(6) . . ?
O6 C48 Na4 47.8(3) . . ?
N27 C48 Na4 170.1(5) . . ?
C47 C48 Na4 68.9(4) . . ?
N28 C49 N29 126.7(6) . . ?
N28 C49 C50 111.0(5) . . ?
N29 C49 C50 122.2(5) . . ?
N30 C50 C51 121.5(6) . . ?
N30 C50 C49 113.5(5) . . ?
C51 C50 C49 125.0(6) . . ?
C50 C51 C52 120.0(7) . . ?
C50 C51 H59 120.0 . . ?
C52 C51 H59 120.0 . . ?
C53 C52 C51 118.3(7) . . ?
C53 C52 H60 120.9 . . ?
C51 C52 H60 120.9 . . ?
C52 C53 C54 120.3(7) . . ?
C52 C53 H61 119.8 . . ?
C54 C53 H61 119.8 . . ?
N30 C54 C53 121.8(7) . . ?
N30 C54 H62 119.1 . . ?
C53 C54 H62 119.1 . . ?
N31 C55 C56 120.8(10) . . ?
N31 C55 H63 119.6 . . ?
C56 C55 H63 119.6 . . ?
C57 C56 C55 120.1(9) . . ?
C57 C56 H64 119.9 . . ?
C55 C56 H64 119.9 . . ?
C56 C57 C58 121.5(9) . . ?
C56 C57 H65 119.2 . . ?
C58 C57 H65 119.2 . . ?
C57 C58 C59 114.3(9) . . ?
C57 C58 H66 122.8 . . ?
C59 C58 H66 122.8 . . ?
N31 C59 C58 123.8(8) . . ?
N31 C59 C60 117.1(6) . . ?
C58 C59 C60 118.9(8) . . ?
N32 C60 N33 124.3(7) . . ?
N32 C60 C59 125.9(6) . . ?
N33 C60 C59 109.9(7) . . ?
O7 C61 N34 127.2(6) . . ?
O7 C61 C62 118.5(5) . . ?
N34 C61 C62 114.3(6) . . ?
N35 C62 C63 121.2(5) . . ?
N35 C62 C61 113.1(5) . . ?
C63 C62 C61 125.7(6) . . ?
C64 C63 C62 118.9(6) . . ?
C64 C63 H67 120.6 . . ?
C62 C63 H67 120.6 . . ?
C63 C64 C65 117.0(6) . . ?
C63 C64 H68 121.5 . . ?
C65 C64 H68 121.5 . . ?
N36 C65 C64 122.9(6) . . ?
N36 C65 C66 113.8(5) . . ?
C64 C65 C66 123.3(6) . . ?
O8 C66 N37 127.3(5) . . ?
O8 C66 C65 117.6(5) . . ?
N37 C66 C65 115.1(6) . . ?
N39 C67 N38 122.7(6) . . ?
N39 C67 C68 121.7(6) . . ?
N38 C67 C68 115.5(6) . . ?
N40 C68 C69 122.8(6) . . ?
N40 C68 C67 115.1(6) . . ?
C69 C68 C67 122.2(7) . . ?
C70 C69 C68 117.6(7) . . ?
C70 C69 H69 121.2 . . ?
C68 C69 H69 121.2 . . ?
C71 C70 C69 120.0(8) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 119.8(7) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
N40 C72 C71 122.1(7) . . ?
N40 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
N41 C73 C74 121.9(8) . . ?
N41 C73 H73 119.0 . . ?
C74 C73 H73 119.0 . . ?
C75 C74 C73 120.1(8) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 119.6(7) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C77 117.8(8) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
N41 C77 C76 122.0(6) . . ?
N41 C77 C78 114.1(6) . . ?
C76 C77 C78 123.9(7) . . ?
N43 C78 N42 124.3(6) . . ?
N43 C78 C77 114.4(6) . . ?
N42 C78 C77 121.2(6) . . ?
O9 C79 N44 127.9(5) . . ?
O9 C79 C80 117.3(6) . . ?
N44 C79 C80 114.9(6) . . ?
N45 C80 C81 121.8(5) . . ?
N45 C80 C79 113.7(5) . . ?
C81 C80 C79 124.4(6) . . ?
C82 C81 C80 117.4(6) . . ?
C82 C81 H77 121.3 . . ?
C80 C81 H77 121.3 . . ?
C81 C82 C83 118.1(6) . . ?
C81 C82 H78 121.0 . . ?
C83 C82 H78 121.0 . . ?
N46 C83 C82 122.9(5) . . ?
N46 C83 C84 113.7(6) . . ?
C82 C83 C84 123.3(6) . . ?
N47 C84 O10 127.4(5) . . ?
N47 C84 C83 116.7(6) . . ?
O10 C84 C83 115.9(5) . . ?
N49 C85 N48 125.2(6) . . ?
N49 C85 C86 121.5(6) . . ?
N48 C85 C86 113.3(7) . . ?
N50 C86 C87 120.7(6) . . ?
N50 C86 C85 114.5(6) . . ?
C87 C86 C85 124.7(7) . . ?
C88 C87 C86 118.4(8) . . ?
C88 C87 H79 120.8 . . ?
C86 C87 H79 120.8 . . ?
C89 C88 C87 120.3(7) . . ?
C89 C88 H80 119.8 . . ?
C87 C88 H80 119.8 . . ?
C88 C89 C90 118.9(7) . . ?
C88 C89 H81 120.5 . . ?
C90 C89 H81 120.5 . . ?
N50 C90 C89 122.9(8) . . ?
N50 C90 H82 118.5 . . ?
C89 C90 H82 118.5 . . ?
C92 C91 N51 125.4(9) . . ?
C92 C91 H83 117.3 . . ?
N51 C91 H83 117.3 . . ?
C91 C92 C93 117.6(9) . . ?
C91 C92 H84 121.2 . . ?
C93 C92 H84 121.2 . . ?
C92 C93 C94 121.4(9) . . ?
C92 C93 H85 119.3 . . ?
C94 C93 H85 119.3 . . ?
C95 C94 C93 114.9(10) . . ?
C95 C94 H86 122.6 . . ?
C93 C94 H86 122.6 . . ?
N51 C95 C94 122.5(8) . . ?
N51 C95 C96 114.6(6) . . ?
C94 C95 C96 122.9(8) . . ?
N53 C96 N52 124.9(7) . . ?
N53 C96 C95 112.2(7) . . ?
N52 C96 C95 122.9(7) . . ?
O11 C97 N54 126.3(6) . . ?
O11 C97 C98 117.2(5) . . ?
N54 C97 C98 116.5(6) . . ?
O11 C97 Na1 49.3(4) . . ?
N54 C97 Na1 170.3(5) . . ?
C98 C97 Na1 68.3(4) . . ?
C99 C98 N55 122.5(6) . . ?
C99 C98 C97 120.3(6) . . ?
N55 C98 C97 117.2(6) . . ?
C99 C98 Na1 157.3(5) . . ?
N55 C98 Na1 38.2(4) . . ?
C97 C98 Na1 80.4(4) . . ?
C98 C99 C100 120.0(6) . . ?
C98 C99 H87 120.0 . . ?
C100 C99 H87 120.0 . . ?
C99 C100 C101 120.4(6) . . ?
C99 C100 H88 119.8 . . ?
C101 C100 H88 119.8 . . ?
C100 C101 N56 120.7(6) . . ?
C100 C101 C102 121.6(6) . . ?
N56 C101 C102 117.6(6) . . ?
C100 C101 Na3 151.6(5) . . ?
N56 C101 Na3 33.7(3) . . ?
C102 C101 Na3 85.0(4) . . ?
O12 C102 N57 124.6(5) . . ?
O12 C102 C101 115.2(6) . . ?
N57 C102 C101 120.1(6) . . ?
O12 C102 Na3 50.5(3) . . ?
N57 C102 Na3 170.7(4) . . ?
C101 C102 Na3 65.1(4) . . ?
N58 C103 N59 126.0(7) . . ?
N58 C103 C104 112.0(6) . . ?
N59 C103 C104 122.0(6) . . ?
N60 C104 C105 121.8(6) . . ?
N60 C104 C103 114.4(5) . . ?
C105 C104 C103 123.9(7) . . ?
C104 C105 C106 118.1(8) . . ?
C104 C105 H89 120.9 . . ?
C106 C105 H89 120.9 . . ?
C107 C106 C105 120.5(7) . . ?
C107 C106 H90 119.7 . . ?
C105 C106 H90 119.7 . . ?
C106 C107 C108 118.6(7) . . ?
C106 C107 H91 120.7 . . ?
C108 C107 H91 120.7 . . ?
N60 C108 C107 121.5(7) . . ?
N60 C108 H92 119.3 . . ?
C107 C108 H92 119.3 . . ?
N61 C109 C110 121.9(7) . . ?
N61 C109 H93 119.0 . . ?
C110 C109 H93 119.0 . . ?
C109 C110 C111 118.6(7) . . ?
C109 C110 H94 120.7 . . ?
C111 C110 H94 120.7 . . ?
C112 C111 C110 120.3(7) . . ?
C112 C111 H95 119.9 . . ?
C110 C111 H95 119.9 . . ?
C111 C112 C113 119.0(8) . . ?
C111 C112 H96 120.5 . . ?
C113 C112 H96 120.5 . . ?
N61 C113 C112 122.0(6) . . ?
N61 C113 C114 113.1(5) . . ?
C112 C113 C114 124.7(7) . . ?
N63 C114 N62 125.5(6) . . ?
N63 C114 C113 111.7(6) . . ?
N62 C114 C113 122.8(6) . . ?
O13 C115 N64 125.2(5) . . ?
O13 C115 C116 117.3(6) . . ?
N64 C115 C116 117.5(6) . . ?
O13 C115 Na2 55.6(5) . . ?
N64 C115 Na2 162.8(6) . . ?
C116 C115 Na2 64.6(5) . . ?
C117 C116 N65 122.2(6) . . ?
C117 C116 C115 120.4(6) . . ?
N65 C116 C115 117.4(6) . . ?
C117 C116 Na2 150.0(6) . . ?
N65 C116 Na2 38.0(6) . . ?
C115 C116 Na2 83.2(6) . . ?
C118 C117 C116 120.2(6) . . ?
C118 C117 H97 119.9 . . ?
C116 C117 H97 119.9 . . ?
C119 C118 C117 121.2(7) . . ?
C119 C118 H98 119.4 . . ?
C117 C118 H98 119.4 . . ?
C118 C119 N66 121.0(6) . . ?
C118 C119 C120 122.0(6) . . ?
N66 C119 C120 117.0(6) . . ?
C118 C119 Na4 148.5(5) . . ?
N66 C119 Na4 39.1(3) . . ?
C120 C119 Na4 83.1(4) . . ?
O14 C120 N67 125.3(6) . . ?
O14 C120 C119 116.7(6) . . ?
N67 C120 C119 118.0(6) . . ?
O14 C120 Na4 54.3(3) . . ?
N67 C120 Na4 160.3(4) . . ?
C119 C120 Na4 66.2(4) . . ?
N68 C121 N69 124.5(7) . . ?
N68 C121 C122 112.4(6) . . ?
N69 C121 C122 123.1(6) . . ?
N70 C122 C123 121.9(7) . . ?
N70 C122 C121 114.0(6) . . ?
C123 C122 C121 124.1(7) . . ?
C124 C123 C122 118.0(9) . . ?
C124 C123 H99 121.0 . . ?
C122 C123 H99 121.0 . . ?
C123 C124 C125 120.1(7) . . ?
C123 C124 H100 119.9 . . ?
C125 C124 H100 119.9 . . ?
C126 C125 C124 118.0(7) . . ?
C126 C125 H101 121.0 . . ?
C124 C125 H101 121.0 . . ?
N70 C126 C125 122.9(7) . . ?
N70 C126 H102 118.6 . . ?
C125 C126 H102 118.6 . . ?
N71 C127 C128 123.7(9) . . ?
N71 C127 H103 118.2 . . ?
C128 C127 H103 118.2 . . ?
C129 C128 C127 118.2(8) . . ?
C129 C128 H104 120.9 . . ?
C127 C128 H104 120.9 . . ?
C128 C129 C130 119.6(8) . . ?
C128 C129 H105 120.2 . . ?
C130 C129 H105 120.2 . . ?
C131 C130 C129 117.8(9) . . ?
C131 C130 H106 121.1 . . ?
C129 C130 H106 121.1 . . ?
N71 C131 C130 124.9(7) . . ?
N71 C131 C132 113.3(6) . . ?
C130 C131 C132 121.8(7) . . ?
N73 C132 N72 124.5(6) . . ?
N73 C132 C131 114.3(6) . . ?
N72 C132 C131 121.2(6) . . ?
N74 C133 O15 125.2(6) . . ?
N74 C133 C134 116.7(6) . . ?
O15 C133 C134 118.2(5) . . ?
N75 C134 C135 121.9(5) . . ?
N75 C134 C133 113.7(6) . . ?
C135 C134 C133 124.4(6) . . ?
C136 C135 C134 117.8(6) . . ?
C136 C135 H107 121.1 . . ?
C134 C135 H107 121.1 . . ?
C135 C136 C137 118.8(6) . . ?
C135 C136 H108 120.6 . . ?
C137 C136 H108 120.6 . . ?
N76 C137 C136 120.5(5) . . ?
N76 C137 C138 114.4(5) . . ?
C136 C137 C138 125.1(6) . . ?
O16 C138 N77 126.4(5) . . ?
O16 C138 C137 117.0(5) . . ?
N77 C138 C137 116.6(5) . . ?
N79 C139 N78 124.8(6) . . ?
N79 C139 C140 123.3(5) . . ?
N78 C139 C140 112.0(6) . . ?
N80 C140 C141 122.3(6) . . ?
N80 C140 C139 114.1(5) . . ?
C141 C140 C139 123.6(7) . . ?
C140 C141 C142 118.5(7) . . ?
C140 C141 H109 120.7 . . ?
C142 C141 H109 120.7 . . ?
C143 C142 C141 118.0(6) . . ?
C143 C142 H110 121.0 . . ?
C141 C142 H110 121.0 . . ?
C142 C143 C144 120.7(7) . . ?
C142 C143 H111 119.7 . . ?
C144 C143 H111 119.7 . . ?
N80 C144 C143 122.2(7) . . ?
N80 C144 H112 118.9 . . ?
C143 C144 H112 118.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.902(6) . ?
Cu1 N43 1.911(6) . ?
Cu1 O1 2.156(4) . ?
Cu1 N1 2.186(5) . ?
Cu1 O9 2.220(4) . ?
Cu1 N41 2.242(5) . ?
Cu2 N53 1.879(6) . ?
Cu2 O11 1.978(4) . ?
Cu2 N51 2.033(5) . ?
Cu2 N5 2.034(5) . ?
Cu2 O1 2.193(4) . ?
Cu3 N63 1.867(6) . ?
Cu3 O2 1.954(4) . ?
Cu3 O13 1.955(4) . ?
Cu3 N61 2.013(5) . ?
Cu3 N6 2.243(5) . ?
Cu4 N8 1.936(6) . ?
Cu4 N73 1.956(6) . ?
Cu4 N71 2.140(6) . ?
Cu4 N10 2.152(6) . ?
Cu4 O2 2.163(4) . ?
Cu4 O15 2.253(4) . ?
Cu5 N18 1.892(6) . ?
Cu5 O15 1.924(4) . ?
Cu5 O4 1.979(4) . ?
Cu5 N20 2.031(5) . ?
Cu5 N75 2.278(5) . ?
Cu6 N28 1.880(5) . ?
Cu6 O6 1.964(4) . ?
Cu6 N76 1.996(5) . ?
Cu6 N30 1.997(5) . ?
Cu6 O16 2.195(4) . ?
Cu7 N78 1.916(5) . ?
Cu7 N38 1.963(5) . ?
Cu7 O16 2.022(4) . ?
Cu7 N80 2.057(5) . ?
Cu7 N40 2.342(6) . ?
Cu7 O8 2.400(4) . ?
Cu8 N68 1.901(6) . ?
Cu8 O8 1.943(4) . ?
Cu8 O14 1.974(4) . ?
Cu8 N70 2.039(5) . ?
Cu8 N36 2.271(5) . ?
Cu9 N58 1.897(6) . ?
Cu9 O12 1.944(4) . ?
Cu9 N35 2.003(5) . ?
Cu9 N60 2.039(5) . ?
Cu9 O7 2.212(4) . ?
Cu10 N33 1.905(6) . ?
Cu10 N48 1.938(6) . ?
Cu10 O7 2.121(4) . ?
Cu10 N31 2.140(6) . ?
Cu10 O10 2.228(4) . ?
Cu10 N50 2.255(5) . ?
Cu11 N23 1.819(7) . ?
Cu11 O5 1.964(4) . ?
Cu11 O10 1.969(4) . ?
Cu11 N21 2.032(6) . ?
Cu11 N46 2.255(5) . ?
Cu12 N13 1.832(6) . ?
Cu12 O3 1.966(5) . ?
Cu12 N11 2.014(5) . ?
Cu12 N45 2.032(5) . ?
Cu12 O9 2.152(5) . ?
Na1 N15 1.797(12) . ?
Na1 N55 1.834(12) . ?
Na1 O11 2.251(11) . ?
Na1 O3 2.432(11) . ?
Na1 C26 2.668(12) . ?
Na1 C98 2.699(12) . ?
Na1 N16 2.705(12) . ?
Na1 N56 2.855(13) . ?
Na1 C97 2.865(11) . ?
Na1 C25 2.969(12) . ?
Na1 Na3 3.223(12) . ?
Na1 Na2 3.30(2) . ?
Na2 N65 1.67(2) . ?
Na2 N16 1.89(2) . ?
Na2 O4 2.262(19) . ?
Na2 O13 2.31(2) . ?
Na2 C116 2.52(2) . ?
Na2 C29 2.61(2) . ?
Na2 N66 2.69(2) . ?
Na2 C30 2.71(2) . ?
Na2 C115 2.77(2) . ?
Na2 N15 2.93(2) . ?
Na2 Na4 3.255(19) . ?
Na3 N56 1.712(9) . ?
Na3 N25 1.920(9) . ?
Na3 O12 2.339(6) . ?
Na3 O5 2.417(6) . ?
Na3 N55 2.651(9) . ?
Na3 C101 2.675(9) . ?
Na3 C44 2.791(9) . ?
Na3 N26 2.861(8) . ?
Na3 C102 2.938(9) . ?
Na3 C43 2.989(8) . ?
Na3 Na4 3.296(6) . ?
Na4 N66 1.778(8) . ?
Na4 N26 1.871(8) . ?
Na4 O6 2.218(5) . ?
Na4 O14 2.340(5) . ?
Na4 C119 2.626(8) . ?
Na4 C47 2.715(8) . ?
Na4 N65 2.758(7) . ?
Na4 N25 2.817(7) . ?
Na4 C120 2.848(7) . ?
Na4 C48 2.866(8) . ?
O1 C7 1.287(9) . ?
O2 C12 1.327(8) . ?
O3 C25 1.255(8) . ?
O4 C30 1.250(7) . ?
O5 C43 1.286(8) . ?
O6 C48 1.280(8) . ?
O7 C61 1.299(8) . ?
O8 C66 1.290(7) . ?
O9 C79 1.281(8) . ?
O10 C84 1.298(8) . ?
O11 C97 1.281(7) . ?
O12 C102 1.298(8) . ?
O13 C115 1.262(7) . ?
O14 C120 1.304(8) . ?
O15 C133 1.323(8) . ?
O16 C138 1.306(7) . ?
O17 N81 1.206(10) . ?
O18 N81 1.261(12) . ?
O19 N81 1.189(12) . ?
O20 N82 1.324(14) . ?
O21 N82 1.257(11) . ?
O22 N82 1.180(13) . ?
O23 N83 1.203(9) . ?
O24 N83 1.187(9) . ?
O25 N83 1.297(9) . ?
O26 N84 1.196(9) . ?
O27 N84 1.273(11) . ?
O28 N84 1.256(10) . ?
O29 N85 1.197(10) . ?
O30 N85 1.199(11) . ?
O31 N85 1.279(10) . ?
O32 N86 1.334(13) . ?
O33 N86 1.138(13) . ?
O34 N86 1.227(14) . ?
N1 C1 1.308(9) . ?
N1 C5 1.347(10) . ?
N2 C6 1.365(10) . ?
N2 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 C6 1.320(8) . ?
N3 N4 1.398(8) . ?
N4 C7 1.282(9) . ?
N5 C8 1.327(9) . ?
N5 N6 1.342(7) . ?
N6 C11 1.337(8) . ?
N7 C12 1.281(8) . ?
N7 N8 1.414(7) . ?
N8 C13 1.313(8) . ?
N9 C13 1.306(9) . ?
N9 H3 0.8800 . ?
N9 H4 0.8800 . ?
N10 C18 1.303(9) . ?
N10 C14 1.341(9) . ?
N11 C23 1.289(9) . ?
N11 C19 1.378(10) . ?
N12 C24 1.320(11) . ?
N12 H5 0.8800 . ?
N12 H6 0.8800 . ?
N13 C24 1.319(10) . ?
N13 N14 1.436(9) . ?
N14 C25 1.279(9) . ?
N15 N16 1.383(9) . ?
N15 C26 1.405(10) . ?
N16 C29 1.398(10) . ?
N17 C30 1.340(9) . ?
N17 N18 1.389(7) . ?
N18 C31 1.313(8) . ?
N19 C31 1.334(9) . ?
N19 H7 0.8800 . ?
N19 H8 0.8800 . ?
N20 C36 1.335(8) . ?
N20 C32 1.370(9) . ?
N21 C41 1.296(10) . ?
N21 C37 1.351(9) . ?
N22 C42 1.377(13) . ?
N22 H9 0.8800 . ?
N22 H10 0.8800 . ?
N23 C42 1.292(10) . ?
N23 N24 1.421(9) . ?
N24 C43 1.251(9) . ?
N25 C44 1.357(10) . ?
N25 N26 1.357(9) . ?
N26 C47 1.361(9) . ?
N27 C48 1.344(8) . ?
N27 N28 1.400(7) . ?
N28 C49 1.312(7) . ?
N29 C49 1.324(8) . ?
N29 H11 0.8800 . ?
N29 H12 0.8800 . ?
N30 C54 1.326(8) . ?
N30 C50 1.368(8) . ?
N31 C55 1.329(10) . ?
N31 C59 1.334(10) . ?
N32 C60 1.287(10) . ?
N32 H13 0.8800 . ?
N32 H14 0.8800 . ?
N33 C60 1.342(8) . ?
N33 N34 1.410(7) . ?
N34 C61 1.316(8) . ?
N35 N36 1.335(6) . ?
N35 C62 1.351(7) . ?
N36 C65 1.320(7) . ?
N37 C66 1.301(8) . ?
N37 N38 1.409(7) . ?
N38 C67 1.354(8) . ?
N39 C67 1.343(8) . ?
N39 H15 0.8800 . ?
N39 H16 0.8800 . ?
N40 C72 1.320(8) . ?
N40 C68 1.357(9) . ?
N41 C77 1.342(9) . ?
N41 C73 1.345(9) . ?
N42 C78 1.328(9) . ?
N42 H17 0.8800 . ?
N42 H18 0.8800 . ?
N43 C78 1.322(8) . ?
N43 N44 1.405(7) . ?
N44 C79 1.307(8) . ?
N45 C80 1.332(8) . ?
N45 N46 1.332(6) . ?
N46 C83 1.323(8) . ?
N47 C84 1.283(8) . ?
N47 N48 1.416(7) . ?
N48 C85 1.306(9) . ?
N49 C85 1.306(9) . ?
N49 H19 0.8800 . ?
N49 H20 0.8800 . ?
N50 C86 1.324(9) . ?
N50 C90 1.343(8) . ?
N51 C95 1.328(9) . ?
N51 C91 1.329(9) . ?
N52 C96 1.319(10) . ?
N52 H21 0.8800 . ?
N52 H22 0.8800 . ?
N53 C96 1.294(9) . ?
N53 N54 1.404(7) . ?
N54 C97 1.315(8) . ?
N55 C98 1.360(10) . ?
N55 N56 1.379(8) . ?
N56 C101 1.374(9) . ?
N57 C102 1.337(8) . ?
N57 N58 1.384(7) . ?
N58 C103 1.304(8) . ?
N59 C103 1.334(9) . ?
N59 H23 0.8800 . ?
N59 H24 0.8800 . ?
N60 C108 1.330(8) . ?
N60 C104 1.338(8) . ?
N61 C109 1.353(8) . ?
N61 C113 1.360(9) . ?
N62 C114 1.319(9) . ?
N62 H25 0.8800 . ?
N62 H26 0.8800 . ?
N63 C114 1.305(8) . ?
N63 N64 1.399(7) . ?
N64 C115 1.341(8) . ?
N65 N66 1.373(8) . ?
N65 C116 1.378(10) . ?
N66 C119 1.391(10) . ?
N67 C120 1.319(8) . ?
N67 N68 1.386(7) . ?
N68 C121 1.309(8) . ?
N69 C121 1.329(9) . ?
N69 H27 0.8800 . ?
N69 H28 0.8800 . ?
N70 C126 1.311(8) . ?
N70 C122 1.342(9) . ?
N71 C127 1.327(9) . ?
N71 C131 1.340(9) . ?
N72 C132 1.333(8) . ?
N72 H29 0.8800 . ?
N72 H30 0.8800 . ?
N73 C132 1.306(8) . ?
N73 N74 1.394(7) . ?
N74 C133 1.295(8) . ?
N75 C134 1.319(8) . ?
N75 N76 1.355(6) . ?
N76 C137 1.343(8) . ?
N77 C138 1.313(7) . ?
N77 N78 1.393(6) . ?
N78 C139 1.324(7) . ?
N79 C139 1.324(8) . ?
N79 H31 0.8800 . ?
N79 H32 0.8800 . ?
N80 C144 1.319(8) . ?
N80 C140 1.350(9) . ?
C1 C2 1.353(12) . ?
C1 H33 0.9500 . ?
C2 C3 1.378(14) . ?
C2 H34 0.9500 . ?
C3 C4 1.386(13) . ?
C3 H35 0.9500 . ?
C4 C5 1.364(10) . ?
C4 H36 0.9500 . ?
C5 C6 1.497(10) . ?
C7 C8 1.497(9) . ?
C8 C9 1.405(10) . ?
C9 C10 1.321(9) . ?
C9 H37 0.9500 . ?
C10 C11 1.400(9) . ?
C10 H38 0.9500 . ?
C11 C12 1.483(9) . ?
C13 C14 1.508(9) . ?
C14 C15 1.368(10) . ?
C15 C16 1.393(12) . ?
C15 H39 0.9500 . ?
C16 C17 1.387(15) . ?
C16 H40 0.9500 . ?
C17 C18 1.399(14) . ?
C17 H41 0.9500 . ?
C18 H42 0.9500 . ?
C19 C20 1.366(11) . ?
C19 H43 0.9500 . ?
C20 C21 1.380(13) . ?
C20 H44 0.9500 . ?
C21 C22 1.317(12) . ?
C21 H45 0.9500 . ?
C22 C23 1.406(10) . ?
C22 H46 0.9500 . ?
C23 C24 1.446(11) . ?
C25 C26 1.488(9) . ?
C26 C27 1.291(10) . ?
C27 C28 1.346(9) . ?
C27 H47 0.9500 . ?
C28 C29 1.287(10) . ?
C28 H48 0.9500 . ?
C29 C30 1.463(9) . ?
C31 C32 1.477(9) . ?
C32 C33 1.364(9) . ?
C33 C34 1.333(11) . ?
C33 H49 0.9500 . ?
C34 C35 1.384(13) . ?
C34 H50 0.9500 . ?
C35 C36 1.404(11) . ?
C35 H51 0.9500 . ?
C36 H52 0.9500 . ?
C37 C38 1.380(10) . ?
C37 H53 0.9500 . ?
C38 C39 1.290(13) . ?
C38 H54 0.9500 . ?
C39 C40 1.427(14) . ?
C39 H55 0.9500 . ?
C40 C41 1.375(11) . ?
C40 H56 0.9500 . ?
C41 C42 1.450(12) . ?
C43 C44 1.477(9) . ?
C44 C45 1.326(10) . ?
C45 C46 1.330(10) . ?
C45 H57 0.9500 . ?
C46 C47 1.318(10) . ?
C46 H58 0.9500 . ?
C47 C48 1.498(8) . ?
C49 C50 1.490(8) . ?
C50 C51 1.379(9) . ?
C51 C52 1.381(10) . ?
C51 H59 0.9500 . ?
C52 C53 1.349(10) . ?
C52 H60 0.9500 . ?
C53 C54 1.404(9) . ?
C53 H61 0.9500 . ?
C54 H62 0.9500 . ?
C55 C56 1.403(14) . ?
C55 H63 0.9500 . ?
C56 C57 1.347(15) . ?
C56 H64 0.9500 . ?
C57 C58 1.403(13) . ?
C57 H65 0.9500 . ?
C58 C59 1.433(10) . ?
C58 H66 0.9500 . ?
C59 C60 1.489(10) . ?
C61 C62 1.495(8) . ?
C62 C63 1.376(8) . ?
C63 C64 1.359(8) . ?
C63 H67 0.9500 . ?
C64 C65 1.417(8) . ?
C64 H68 0.9500 . ?
C65 C66 1.500(8) . ?
C67 C68 1.464(9) . ?
C68 C69 1.416(10) . ?
C69 C70 1.369(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.350(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.412(11) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.360(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.354(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.392(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.472(9) . ?
C79 C80 1.502(8) . ?
C80 C81 1.410(9) . ?
C81 C82 1.344(8) . ?
C81 H77 0.9500 . ?
C82 C83 1.397(9) . ?
C82 H78 0.9500 . ?
C83 C84 1.500(8) . ?
C85 C86 1.497(9) . ?
C86 C87 1.391(10) . ?
C87 C88 1.377(10) . ?
C87 H79 0.9500 . ?
C88 C89 1.331(11) . ?
C88 H80 0.9500 . ?
C89 C90 1.349(10) . ?
C89 H81 0.9500 . ?
C90 H82 0.9500 . ?
C91 C92 1.321(11) . ?
C91 H83 0.9500 . ?
C92 C93 1.355(15) . ?
C92 H84 0.9500 . ?
C93 C94 1.425(14) . ?
C93 H85 0.9500 . ?
C94 C95 1.402(10) . ?
C94 H86 0.9500 . ?
C95 C96 1.492(10) . ?
C97 C98 1.509(8) . ?
C98 C99 1.324(9) . ?
C99 C100 1.328(7) . ?
C99 H87 0.9500 . ?
C100 C101 1.341(9) . ?
C100 H88 0.9500 . ?
C101 C102 1.470(8) . ?
C103 C104 1.508(9) . ?
C104 C105 1.362(9) . ?
C105 C106 1.385(11) . ?
C105 H89 0.9500 . ?
C106 C107 1.344(11) . ?
C106 H90 0.9500 . ?
C107 C108 1.382(9) . ?
C107 H91 0.9500 . ?
C108 H92 0.9500 . ?
C109 C110 1.376(10) . ?
C109 H93 0.9500 . ?
C110 C111 1.379(11) . ?
C110 H94 0.9500 . ?
C111 C112 1.359(10) . ?
C111 H95 0.9500 . ?
C112 C113 1.372(8) . ?
C112 H96 0.9500 . ?
C113 C114 1.483(9) . ?
C115 C116 1.488(8) . ?
C116 C117 1.338(9) . ?
C117 C118 1.308(8) . ?
C117 H97 0.9500 . ?
C118 C119 1.304(9) . ?
C118 H98 0.9500 . ?
C119 C120 1.465(9) . ?
C121 C122 1.498(10) . ?
C122 C123 1.379(9) . ?
C123 C124 1.358(12) . ?
C123 H99 0.9500 . ?
C124 C125 1.381(12) . ?
C124 H100 0.9500 . ?
C125 C126 1.363(10) . ?
C125 H101 0.9500 . ?
C126 H102 0.9500 . ?
C127 C128 1.392(14) . ?
C127 H103 0.9500 . ?
C128 C129 1.358(15) . ?
C128 H104 0.9500 . ?
C129 C130 1.376(11) . ?
C129 H105 0.9500 . ?
C130 C131 1.361(9) . ?
C130 H106 0.9500 . ?
C131 C132 1.522(8) . ?
C133 C134 1.472(8) . ?
C134 C135 1.404(9) . ?
C135 C136 1.383(8) . ?
C135 H107 0.9500 . ?
C136 C137 1.385(9) . ?
C136 H108 0.9500 . ?
C137 C138 1.476(8) . ?
C139 C140 1.493(9) . ?
C140 C141 1.381(8) . ?
C141 C142 1.404(10) . ?
C141 H109 0.9500 . ?
C142 C143 1.348(11) . ?
C142 H110 0.9500 . ?
C143 C144 1.383(9) . ?
C143 H111 0.9500 . ?
C144 H112 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 35.8 24.2
2 0.132 0.388 0.611 2229.6 357.2
3 0.448 0.870 0.383 6.8 8.2
4 0.552 0.130 0.617 6.8 6.0
