#------------------------------------------------------------------------------
#$Date: 2017-08-02 05:22:43 +0300 (Wed, 02 Aug 2017) $
#$Revision: 199447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228821.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_7228821
loop_
_publ_author_name
'Ohmura, Tetsushi'
'Setoyama, Norihiko'
'Mukae, Yusuke'
'Usuki, Arimitsu'
'Senda, Shunsuke'
'Matsumoto, Tsuyoshi'
'Tatsumi, Kazuyuki'
_publ_section_title
;
 Supramolecular Porphyrin-Based Metal-Organic Frameworks: Cu(II)
 Naphthoate-Cu(II) TetraPyridyl Porphine Structures Exhibiting Selective
 CO2/N2 Separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01138E
_journal_year                    2017
_chemical_formula_moiety         'C128 H80 Cu5 N8 O16'
_chemical_formula_sum            'C128 H80 Cu5 N8 O16'
_chemical_formula_weight         2303.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-06-18 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.967(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.653(4)
_cell_length_b                   43.763(11)
_cell_length_c                   18.317(5)
_cell_measurement_reflns_used    8538
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     13790(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1976
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            126310
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         3.013
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             4708.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.51
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         30781
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2979
_reflns_number_gt                13532
_reflns_number_total             30781
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7ce01138e2.cif
_cod_data_source_block           CuNaph-CuTPyP
_cod_database_code               7228821
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.49542(4) 0.81388(2) 0.33587(4) 0.0415(2) Uani 1 4 d .
Cu2 Cu 0.03939(5) 0.81504(2) -0.09131(5) 0.0542(2) Uani 1 4 d .
Cu3 Cu 0.44721(5) 1.09441(2) 0.25301(5) 0.0516(2) Uani 1 4 d .
Cu4 Cu 0.48102(5) 1.03901(2) 0.30717(5) 0.0531(2) Uani 1 4 d .
Cu5 Cu -0.07835(5) 0.81894(2) -0.21312(5) 0.0601(3) Uani 1 4 d .
O1 O 0.3671(3) 1.09373(10) 0.3094(3) 0.0689(16) Uani 1 4 d .
O2 O 0.3841(3) 1.04367(9) 0.3409(3) 0.0620(14) Uani 1 4 d .
O3 O 0.3767(3) 1.07753(10) 0.1637(3) 0.0609(13) Uani 1 4 d .
O4 O 0.4199(3) 1.03066(10) 0.2025(3) 0.0622(14) Uani 1 4 d .
O5 O 0.5343(3) 1.08460(10) 0.2056(3) 0.0648(14) Uani 1 4 d .
O6 O 0.5738(3) 1.04078(10) 0.2666(3) 0.0655(14) Uani 1 4 d .
O7 O 0.5238(3) 1.10511(10) 0.3447(3) 0.0613(13) Uani 1 4 d .
O8 O 0.5380(3) 1.05907(11) 0.4002(3) 0.0651(14) Uani 1 4 d .
O9 O -0.0558(3) 0.82124(13) -0.0475(3) 0.0682(15) Uani 1 4 d .
O10 O -0.1516(3) 0.82160(12) -0.1517(3) 0.0720(16) Uani 1 4 d .
O11 O 0.0246(3) 0.77115(11) -0.0864(3) 0.0670(15) Uani 1 4 d .
O12 O -0.0705(3) 0.77286(12) -0.1909(3) 0.0722(16) Uani 1 4 d .
O13 O 0.1005(3) 0.80909(12) -0.1720(3) 0.0698(15) Uani 1 4 d .
O14 O -0.0027(3) 0.81581(13) -0.2694(3) 0.0794(18) Uani 1 4 d .
O15 O 0.0482(3) 0.85883(11) -0.1003(3) 0.0669(15) Uani 1 4 d .
O16 O -0.0565(3) 0.86398(12) -0.1939(3) 0.0708(15) Uani 1 4 d .
N1 N 0.5577(3) 0.84636(10) 0.3983(3) 0.0407(13) Uani 1 4 d .
N2 N 0.5664(3) 0.78181(10) 0.3931(3) 0.0419(13) Uani 1 4 d .
N3 N 0.4362(3) 0.78147(10) 0.2688(3) 0.0495(15) Uani 1 4 d .
N4 N 0.4228(3) 0.84574(10) 0.2806(3) 0.0432(13) Uani 1 4 d .
N5 N 0.4893(3) 0.99055(11) 0.3288(3) 0.0466(14) Uani 1 4 d .
N6 N 0.8322(3) 0.81704(12) 0.6849(3) 0.0511(15) Uani 1 4 d .
N7 N 0.5572(4) 0.64104(11) 0.2848(4) 0.0557(16) Uani 1 4 d .
N8 N 0.1343(3) 0.81492(13) 0.0047(3) 0.0532(15) Uani 1 4 d .
C1 C 0.6514(4) 0.81449(13) 0.4871(3) 0.0435(16) Uani 1 4 d .
C2 C 0.6262(4) 0.78614(12) 0.4546(3) 0.0431(16) Uani 1 4 d .
C3 C 0.6632(4) 0.75760(13) 0.4789(4) 0.0525(19) Uani 1 4 d .
C4 C 0.6279(4) 0.73598(13) 0.4306(4) 0.058(2) Uani 1 4 d .
C5 C 0.5664(4) 0.75105(12) 0.3772(4) 0.0447(16) Uani 1 4 d .
C6 C 0.5172(4) 0.73673(12) 0.3176(4) 0.0461(17) Uani 1 4 d .
C7 C 0.4561(4) 0.75069(13) 0.2669(4) 0.0488(17) Uani 1 4 d .
C8 C 0.4051(5) 0.73582(14) 0.2056(4) 0.068(2) Uani 1 4 d .
C9 C 0.3529(5) 0.75696(15) 0.1707(4) 0.067(2) Uani 1 4 d .
C10 C 0.3714(4) 0.78541(13) 0.2109(4) 0.0529(19) Uani 1 4 d .
C11 C 0.3325(4) 0.81277(13) 0.1925(4) 0.0511(18) Uani 1 4 d .
C12 C 0.3554(4) 0.84102(13) 0.2278(4) 0.0441(16) Uani 1 4 d .
C13 C 0.3137(4) 0.86938(14) 0.2103(4) 0.0504(18) Uani 1 4 d .
C14 C 0.3589(4) 0.89141(14) 0.2495(4) 0.0494(17) Uani 1 4 d .
C15 C 0.4267(4) 0.87685(12) 0.2932(3) 0.0407(15) Uani 1 4 d .
C16 C 0.4866(4) 0.89197(12) 0.3416(3) 0.0401(15) Uani 1 4 d .
C17 C 0.5480(4) 0.87792(12) 0.3914(4) 0.0416(15) Uani 1 4 d .
C18 C 0.6074(4) 0.89327(13) 0.4456(4) 0.058(2) Uani 1 4 d .
C19 C 0.6514(4) 0.87181(13) 0.4873(4) 0.059(2) Uani 1 4 d .
C20 C 0.6216(4) 0.84267(12) 0.4585(4) 0.0444(16) Uani 1 4 d .
C21 C 0.7166(4) 0.81466(13) 0.5550(4) 0.0443(17) Uani 1 4 d .
C22 C 0.7907(5) 0.8210(2) 0.5536(5) 0.080(3) Uani 1 4 d .
C23 C 0.8495(5) 0.8220(2) 0.6196(5) 0.075(2) Uani 1 4 d .
C24 C 0.7597(4) 0.8114(3) 0.6878(5) 0.084(3) Uani 1 4 d .
C25 C 0.7010(5) 0.8096(3) 0.6239(5) 0.088(3) Uani 1 4 d .
C26 C 0.5310(4) 0.70289(13) 0.3061(4) 0.0480(18) Uani 1 4 d .
C27 C 0.5049(6) 0.68092(15) 0.3460(5) 0.075(3) Uani 1 4 d .
C28 C 0.5201(6) 0.65061(16) 0.3335(5) 0.077(3) Uani 1 4 d .
C29 C 0.5851(7) 0.66218(17) 0.2484(7) 0.108(4) Uani 1 4 d .
C30 C 0.5750(6) 0.69358(17) 0.2584(7) 0.096(3) Uani 1 4 d .
C31 C 0.2630(4) 0.81288(14) 0.1263(4) 0.0507(18) Uani 1 4 d .
C32 C 0.1969(4) 0.79580(16) 0.1269(4) 0.064(2) Uani 1 4 d .
C33 C 0.1349(4) 0.79754(17) 0.0647(4) 0.062(2) Uani 1 4 d .
C34 C 0.1979(4) 0.83173(17) 0.0059(4) 0.060(2) Uani 1 4 d .
C35 C 0.2616(4) 0.83143(16) 0.0646(4) 0.0572(19) Uani 1 4 d .
C36 C 0.4873(3) 0.92671(12) 0.3390(3) 0.0371(14) Uani 1 4 d .
C37 C 0.5024(4) 0.94100(14) 0.2761(4) 0.0571(19) Uani 1 4 d .
C38 C 0.5034(5) 0.97286(16) 0.2750(5) 0.063(2) Uani 1 4 d .
C39 C 0.4745(4) 0.97617(14) 0.3887(4) 0.0570(19) Uani 1 4 d .
C40 C 0.4742(4) 0.94473(14) 0.3953(4) 0.0518(18) Uani 1 4 d .
C41 C 0.0710(5) 0.81113(17) -0.2441(5) 0.062(2) Uani 1 4 d .
C42 C 0.1211(4) 0.80859(16) -0.2977(4) 0.059(2) Uani 1 4 d .
C43 C 0.0969(5) 0.79050(17) -0.3609(5) 0.063(2) Uani 1 4 d .
C44 C 0.1384(6) 0.7874(2) -0.4153(6) 0.081(3) Uani 1 4 d .
C45 C 0.2083(7) 0.8034(2) -0.4092(6) 0.088(3) Uani 1 4 d .
C46 C 0.2354(5) 0.82279(17) -0.3455(5) 0.066(2) Uani 1 4 d .
C47 C 0.3030(6) 0.8403(2) -0.3387(7) 0.084(3) Uani 1 4 d .
C48 C 0.3292(6) 0.8587(2) -0.2799(8) 0.103(4) Uani 1 4 d .
C49 C 0.2875(6) 0.8612(2) -0.2247(7) 0.094(3) Uani 1 4 d .
C50 C 0.2206(5) 0.84586(18) -0.2285(5) 0.070(2) Uani 1 4 d .
C51 C 0.1915(4) 0.82508(16) -0.2877(4) 0.0549(19) Uani 1 4 d .
C52 C -0.0290(5) 0.75890(19) -0.1363(5) 0.068(2) Uani 1 4 d .
C53 C -0.0430(5) 0.72523(19) -0.1267(5) 0.078(3) Uani 1 4 d .
C54 C 0.0245(7) 0.7073(2) -0.1046(7) 0.132(5) Uani 1 4 d .
C55 C 0.0187(10) 0.6745(3) -0.0963(9) 0.165(7) Uani 1 4 d .
C56 C -0.0553(11) 0.6616(3) -0.1116(8) 0.153(6) Uani 1 4 d .
C57 C -0.1247(8) 0.6790(3) -0.1335(7) 0.108(4) Uani 1 4 d .
C58 C -0.1984(11) 0.6654(4) -0.1476(8) 0.135(6) Uani 1 4 d .
C59 C -0.2633(11) 0.6821(4) -0.1675(9) 0.139(6) Uani 1 4 d .
C60 C -0.2570(7) 0.7140(3) -0.1686(7) 0.118(4) Uani 1 4 d .
C61 C -0.1870(6) 0.7285(3) -0.1554(5) 0.089(3) Uani 1 4 d .
C62 C -0.1194(7) 0.7124(2) -0.1401(5) 0.086(3) Uani 1 4 d .
C63 C -0.1278(5) 0.82199(17) -0.0816(5) 0.065(2) Uani 1 4 d .
C64 C -0.1866(4) 0.82431(17) -0.0327(5) 0.059(2) Uani 1 4 d .
C65 C -0.2435(5) 0.84612(17) -0.0510(5) 0.065(2) Uani 1 4 d .
C66 C -0.2942(6) 0.8511(2) -0.0025(7) 0.093(3) Uani 1 4 d .
C67 C -0.2881(6) 0.8338(2) 0.0623(6) 0.086(3) Uani 1 4 d .
C68 C -0.2327(5) 0.81048(19) 0.0778(5) 0.068(2) Uani 1 4 d .
C69 C -0.2250(6) 0.7921(2) 0.1425(5) 0.082(3) Uani 1 4 d .
C70 C -0.1737(7) 0.7691(3) 0.1572(6) 0.095(3) Uani 1 4 d .
C71 C -0.1245(6) 0.7632(2) 0.1100(6) 0.090(3) Uani 1 4 d .
C72 C -0.1258(5) 0.77996(17) 0.0482(5) 0.068(2) Uani 1 4 d .
C73 C -0.1799(5) 0.80521(17) 0.0299(5) 0.062(2) Uani 1 4 d .
C74 C -0.0029(4) 0.87501(18) -0.1425(4) 0.060(2) Uani 1 4 d .
C75 C 0.0028(4) 0.9088(2) -0.1347(5) 0.073(2) Uani 1 4 d .
C76 C -0.0219(6) 0.9266(2) -0.1967(7) 0.099(3) Uani 1 4 d .
C77 C -0.0169(7) 0.9585(3) -0.1935(10) 0.135(5) Uani 1 4 d .
C78 C 0.0148(8) 0.9719(3) -0.1300(12) 0.144(6) Uani 1 4 d .
C79 C 0.0410(6) 0.9553(3) -0.0601(8) 0.1155(19) Uani 1 4 d .
C80 C 0.0724(6) 0.9714(3) 0.0062(6) 0.1155(19) Uani 1 4 d .
C81 C 0.0982(6) 0.9555(2) 0.0701(7) 0.1155(19) Uani 1 4 d .
C82 C 0.0889(6) 0.9240(3) 0.0717(7) 0.1155(19) Uani 1 4 d .
C83 C 0.0599(6) 0.9074(3) 0.0065(6) 0.1155(19) Uani 1 4 d .
C84 C 0.0355(6) 0.9236(3) -0.0616(7) 0.1155(19) Uani 1 4 d .
C85 C 0.5808(5) 1.06209(15) 0.2205(5) 0.062(2) Uani 1 4 d .
C86 C 0.6476(5) 1.06096(17) 0.1836(7) 0.083(3) Uani 1 4 d .
C87 C 0.7200(6) 1.0523(2) 0.2251(8) 0.105(4) Uani 1 4 d .
C88 C 0.7867(9) 1.0528(4) 0.1990(14) 0.159(8) Uani 1 4 d .
C89 C 0.7856(12) 1.0632(4) 0.1326(15) 0.173(9) Uani 1 4 d .
C90 C 0.7143(12) 1.0723(3) 0.0797(8) 0.150(3) Uani 1 4 d .
C91 C 0.7060(10) 1.0815(3) 0.0045(7) 0.150(3) Uani 1 4 d .
C92 C 0.6339(9) 1.0890(3) -0.0421(9) 0.150(3) Uani 1 4 d .
C93 C 0.5641(10) 1.0874(2) -0.0165(7) 0.150(3) Uani 1 4 d .
C94 C 0.5733(10) 1.0788(3) 0.0584(7) 0.150(3) Uani 1 4 d .
C95 C 0.6448(9) 1.0715(3) 0.1084(9) 0.150(3) Uani 1 4 d .
C96 C 0.3830(4) 1.04893(15) 0.1540(5) 0.060(2) Uani 1 4 d .
C97 C 0.3500(5) 1.03605(16) 0.0766(5) 0.071(2) Uani 1 4 d .
C98 C 0.3966(6) 1.01512(19) 0.0493(5) 0.087(3) Uani 1 4 d .
C99 C 0.3701(10) 1.0027(3) -0.0224(8) 0.136(5) Uani 1 4 d .
C100 C 0.3005(9) 1.0105(3) -0.0653(7) 0.121(4) Uani 1 4 d .
C101 C 0.2509(6) 1.0312(2) -0.0397(6) 0.1018(15) Uani 1 4 d .
C102 C 0.1756(5) 1.0389(2) -0.0828(6) 0.1018(15) Uani 1 4 d .
C103 C 0.1295(6) 1.0594(2) -0.0565(6) 0.1018(15) Uani 1 4 d .
C104 C 0.1551(6) 1.0737(2) 0.0127(6) 0.1018(15) Uani 1 4 d .
C105 C 0.2270(5) 1.0663(2) 0.0593(6) 0.1018(15) Uani 1 4 d .
C106 C 0.2762(6) 1.0452(2) 0.0329(6) 0.1018(15) Uani 1 4 d .
C107 C 0.3474(4) 1.06953(15) 0.3399(4) 0.056(2) Uani 1 4 d .
C108 C 0.2793(4) 1.07043(15) 0.3746(4) 0.0549(19) Uani 1 4 d .
C109 C 0.2204(5) 1.09166(18) 0.3451(5) 0.063(2) Uani 1 4 d .
C110 C 0.1554(6) 1.0947(3) 0.3748(6) 0.088(3) Uani 1 4 d .
C111 C 0.1432(6) 1.0771(3) 0.4323(7) 0.105(4) Uani 1 4 d .
C112 C 0.2029(6) 1.0549(3) 0.4663(6) 0.093(3) Uani 1 4 d .
C113 C 0.1903(8) 1.0377(4) 0.5278(9) 0.138(5) Uani 1 4 d .
C114 C 0.2493(9) 1.0163(4) 0.5604(7) 0.134(5) Uani 1 4 d .
C115 C 0.3174(7) 1.0134(2) 0.5344(6) 0.090(3) Uani 1 4 d .
C116 C 0.3284(5) 1.03007(18) 0.4748(5) 0.070(2) Uani 1 4 d .
C117 C 0.2703(5) 1.05185(18) 0.4366(5) 0.065(2) Uani 1 4 d .
C118 C 0.5521(5) 1.08739(18) 0.3986(5) 0.064(2) Uani 1 4 d .
C119 C 0.6084(5) 1.1013(2) 0.4652(5) 0.075(2) Uani 1 4 d .
C120 C 0.6687(6) 1.0825(3) 0.5011(5) 0.095(3) Uani 1 4 d .
C121 C 0.7250(8) 1.0949(4) 0.5637(7) 0.144(6) Uani 1 4 d .
C122 C 0.7231(9) 1.1243(4) 0.5843(7) 0.140(6) Uani 1 4 d .
C123 C 0.6622(8) 1.1442(3) 0.5495(6) 0.109(4) Uani 1 4 d .
C124 C 0.6621(11) 1.1738(4) 0.5736(8) 0.133(6) Uani 1 4 d .
C125 C 0.6055(10) 1.1932(4) 0.5369(9) 0.132(6) Uani 1 4 d .
C126 C 0.5443(8) 1.1829(3) 0.4792(8) 0.126(5) Uani 1 4 d .
C127 C 0.5431(6) 1.1528(2) 0.4559(7) 0.093(3) Uani 1 4 d .
C128 C 0.6021(6) 1.1323(2) 0.4876(5) 0.078(3) Uani 1 4 d .
H3 H 0.70481 0.75449 0.52118 0.0630 Uiso 1 4 calc R
H4 H 0.64099 0.7149 0.43147 0.0691 Uiso 1 4 calc R
H8 H 0.4073 0.71497 0.19168 0.0818 Uiso 1 4 calc R
H9 H 0.31194 0.75365 0.12795 0.0803 Uiso 1 4 calc R
H13 H 0.26423 0.87205 0.17751 0.0605 Uiso 1 4 calc R
H14 H 0.34769 0.91266 0.24828 0.0592 Uiso 1 4 calc R
H18 H 0.61427 0.91475 0.45096 0.0700 Uiso 1 4 calc R
H19 H 0.69431 0.87527 0.52823 0.0702 Uiso 1 4 calc R
H22 H 0.80367 0.82495 0.50688 0.0960 Uiso 1 4 calc R
H23 H 0.90165 0.82632 0.61716 0.0894 Uiso 1 4 calc R
H24 H 0.74735 0.80839 0.7352 0.1006 Uiso 1 4 calc R
H25 H 0.64956 0.80486 0.6277 0.1058 Uiso 1 4 calc R
H27 H 0.47633 0.68624 0.38239 0.0899 Uiso 1 4 calc R
H28 H 0.5018 0.63569 0.36306 0.0921 Uiso 1 4 calc R
H29 H 0.61404 0.65601 0.21305 0.1296 Uiso 1 4 calc R
H30 H 0.59869 0.70812 0.23202 0.1151 Uiso 1 4 calc R
H32 H 0.19404 0.78327 0.16857 0.0773 Uiso 1 4 calc R
H33 H 0.0901 0.78556 0.06509 0.0740 Uiso 1 4 calc R
H34 H 0.19894 0.84444 -0.03593 0.0715 Uiso 1 4 calc R
H35 H 0.30506 0.84401 0.06304 0.0686 Uiso 1 4 calc R
H37 H 0.51181 0.92945 0.23506 0.0685 Uiso 1 4 calc R
H38 H 0.51496 0.98255 0.23241 0.0760 Uiso 1 4 calc R
H39 H 0.46364 0.98815 0.42835 0.0684 Uiso 1 4 calc R
H40 H 0.46471 0.93565 0.43948 0.0622 Uiso 1 4 calc R
H43 H 0.04918 0.77975 -0.36668 0.0756 Uiso 1 4 calc R
H44 H 0.11988 0.77439 -0.45702 0.0968 Uiso 1 4 calc R
H45 H 0.23739 0.80144 -0.44677 0.1053 Uiso 1 4 calc R
H47 H 0.33126 0.83909 -0.37699 0.1009 Uiso 1 4 calc R
H48 H 0.37585 0.87001 -0.2763 0.1235 Uiso 1 4 calc R
H49 H 0.30657 0.87403 -0.18286 0.1125 Uiso 1 4 calc R
H50 H 0.19225 0.84902 -0.19082 0.0838 Uiso 1 4 calc R
H54 H 0.07415 0.71673 -0.09507 0.1579 Uiso 1 4 calc R
H55 H 0.0638 0.66222 -0.08083 0.1984 Uiso 1 4 calc R
H56 H -0.05967 0.64009 -0.10725 0.1836 Uiso 1 4 calc R
H58 H -0.20244 0.64382 -0.14303 0.1624 Uiso 1 4 calc R
H59 H -0.31277 0.67246 -0.18058 0.1672 Uiso 1 4 calc R
H60 H -0.30311 0.72598 -0.17889 0.1420 Uiso 1 4 calc R
H61 H -0.18537 0.75021 -0.15695 0.1072 Uiso 1 4 calc R
H65 H -0.2487 0.85771 -0.09566 0.0775 Uiso 1 4 calc R
H66 H -0.33298 0.86654 -0.01419 0.1119 Uiso 1 4 calc R
H67 H -0.32127 0.8377 0.09556 0.1032 Uiso 1 4 calc R
H69 H -0.25709 0.79623 0.17656 0.0987 Uiso 1 4 calc R
H70 H -0.17118 0.75686 0.20044 0.1142 Uiso 1 4 calc R
H71 H -0.08871 0.74671 0.12149 0.1080 Uiso 1 4 calc R
H72 H -0.09138 0.77529 0.01672 0.0817 Uiso 1 4 calc R
H76 H -0.04309 0.91702 -0.24339 0.1189 Uiso 1 4 calc R
H77 H -0.03644 0.97038 -0.23711 0.1619 Uiso 1 4 calc R
H78 H 0.02097 0.99351 -0.12962 0.1731 Uiso 1 4 calc R
H80 H 0.0754 0.99309 0.00603 0.1386 Uiso 1 4 calc R
H81 H 0.12291 0.96594 0.1145 0.1386 Uiso 1 4 calc R
H82 H 0.10267 0.91357 0.11829 0.1386 Uiso 1 4 calc R
H83 H 0.05664 0.88571 0.00778 0.1386 Uiso 1 4 calc R
H87 H 0.72356 1.0456 0.27508 0.1256 Uiso 1 4 calc R
H88 H 0.83399 1.04556 0.22967 0.1905 Uiso 1 4 calc R
H89 H 0.83355 1.06491 0.11751 0.2075 Uiso 1 4 calc R
H91 H 0.75119 1.08271 -0.01543 0.1802 Uiso 1 4 calc R
H92 H 0.6318 1.09532 -0.09212 0.1802 Uiso 1 4 calc R
H93 H 0.51472 1.09178 -0.04784 0.1802 Uiso 1 4 calc R
H94 H 0.52769 1.07773 0.07766 0.1802 Uiso 1 4 calc R
H98 H 0.44575 1.00936 0.07912 0.1048 Uiso 1 4 calc R
H99 H 0.40175 0.98841 -0.04101 0.1630 Uiso 1 4 calc R
H100 H 0.28449 1.00193 -0.11396 0.1457 Uiso 1 4 calc R
H102 H 0.15712 1.02975 -0.13048 0.1222 Uiso 1 4 calc R
H103 H 0.0793 1.06402 -0.08584 0.1222 Uiso 1 4 calc R
H104 H 0.12314 1.08858 0.02851 0.1222 Uiso 1 4 calc R
H105 H 0.24284 1.07529 0.10753 0.1222 Uiso 1 4 calc R
H109 H 0.22546 1.10414 0.30407 0.0762 Uiso 1 4 calc R
H110 H 0.11766 1.10963 0.35409 0.1059 Uiso 1 4 calc R
H111 H 0.09689 1.07923 0.45009 0.1264 Uiso 1 4 calc R
H113 H 0.14475 1.04032 0.54656 0.1658 Uiso 1 4 calc R
H114 H 0.24191 1.00373 0.60058 0.1607 Uiso 1 4 calc R
H115 H 0.35666 0.99968 0.55867 0.1075 Uiso 1 4 calc R
H116 H 0.37498 1.02743 0.45779 0.0839 Uiso 1 4 calc R
H120 H 0.67287 1.06209 0.48489 0.1146 Uiso 1 4 calc R
H121 H 0.76445 1.08194 0.59113 0.1731 Uiso 1 4 calc R
H122 H 0.76357 1.13196 0.62318 0.1680 Uiso 1 4 calc R
H124 H 0.7007 1.18074 0.61506 0.1600 Uiso 1 4 calc R
H125 H 0.60766 1.21416 0.55084 0.1583 Uiso 1 4 calc R
H126 H 0.50399 1.19656 0.4564 0.1512 Uiso 1 4 calc R
H127 H 0.50119 1.1459 0.41734 0.1114 Uiso 1 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N2 90.00(18) yes . .
N1 Cu1 N3 176.9(2) yes . .
N1 Cu1 N4 90.08(18) yes . .
N2 Cu1 N3 90.22(19) yes . .
N2 Cu1 N4 178.5(2) yes . .
N3 Cu1 N4 89.78(19) yes . .
Cu5 Cu2 O9 76.49(14) yes . .
Cu5 Cu2 O11 90.80(14) yes . .
Cu5 Cu2 O13 80.91(14) yes . .
Cu5 Cu2 O15 85.90(14) yes . .
Cu5 Cu2 N8 176.42(16) yes . .
O9 Cu2 O11 89.0(2) yes . .
O9 Cu2 O13 157.38(19) yes . .
O9 Cu2 O15 89.5(2) yes . .
O9 Cu2 N8 103.8(2) yes . .
O11 Cu2 O13 90.3(2) yes . .
O11 Cu2 O15 176.6(2) yes . .
O11 Cu2 N8 92.8(2) yes . .
O13 Cu2 O15 89.9(2) yes . .
O13 Cu2 N8 98.8(2) yes . .
O15 Cu2 N8 90.5(2) yes . .
Cu4 Cu3 O1 85.16(14) yes . .
Cu4 Cu3 O3 90.86(13) yes . .
Cu4 Cu3 O5 80.36(14) yes . .
Cu4 Cu3 O7 80.97(13) yes . .
Cu4 Cu3 N7 169.22(17) yes . 2_655
O1 Cu3 O3 92.1(2) yes . .
O1 Cu3 O5 165.52(19) yes . .
O1 Cu3 O7 89.6(2) yes . .
O1 Cu3 N7 102.1(2) yes . 2_655
O3 Cu3 O5 87.8(2) yes . .
O3 Cu3 O7 171.51(19) yes . .
O3 Cu3 N7 96.8(2) yes . 2_655
O5 Cu3 O7 88.5(2) yes . .
O5 Cu3 N7 92.3(2) yes . 2_655
O7 Cu3 N7 91.0(2) yes . 2_655
Cu3 Cu4 O2 83.26(13) yes . .
Cu3 Cu4 O4 77.33(13) yes . .
Cu3 Cu4 O6 87.63(14) yes . .
Cu3 Cu4 O8 86.83(14) yes . .
Cu3 Cu4 N5 166.85(14) yes . .
O2 Cu4 O4 90.0(2) yes . .
O2 Cu4 O6 170.88(19) yes . .
O2 Cu4 O8 89.6(2) yes . .
O2 Cu4 N5 94.2(2) yes . .
O4 Cu4 O6 87.8(2) yes . .
O4 Cu4 O8 164.09(19) yes . .
O4 Cu4 N5 89.80(19) yes . .
O6 Cu4 O8 90.1(2) yes . .
O6 Cu4 N5 94.6(2) yes . .
O8 Cu4 N5 106.1(2) yes . .
Cu2 Cu5 O10 90.84(15) yes . .
Cu2 Cu5 O12 76.64(13) yes . .
Cu2 Cu5 O14 86.43(16) yes . .
Cu2 Cu5 O16 80.57(14) yes . .
Cu2 Cu5 N6 173.21(16) yes . 1_454
O10 Cu5 O12 88.1(2) yes . .
O10 Cu5 O14 177.2(2) yes . .
O10 Cu5 O16 88.0(2) yes . .
O10 Cu5 N6 93.0(2) yes . 1_454
O12 Cu5 O14 90.7(2) yes . .
O12 Cu5 O16 156.8(2) yes . .
O12 Cu5 N6 97.86(19) yes . 1_454
O14 Cu5 O16 92.0(2) yes . .
O14 Cu5 N6 89.7(2) yes . 1_454
O16 Cu5 N6 105.2(2) yes . 1_454
Cu3 O1 C107 123.3(5) yes . .
Cu4 O2 C107 123.7(5) yes . .
Cu3 O3 C96 115.4(4) yes . .
Cu4 O4 C96 129.6(4) yes . .
Cu3 O5 C85 127.1(6) yes . .
Cu4 O6 C85 119.6(5) yes . .
Cu3 O7 C118 126.6(5) yes . .
Cu4 O8 C118 118.5(5) yes . .
Cu2 O9 C63 128.7(5) yes . .
Cu5 O10 C63 119.3(5) yes . .
Cu2 O11 C52 117.9(5) yes . .
Cu5 O12 C52 129.4(5) yes . .
Cu2 O13 C41 124.7(5) yes . .
Cu5 O14 C41 126.9(5) yes . .
Cu2 O15 C74 123.2(5) yes . .
Cu5 O16 C74 125.4(5) yes . .
Cu1 N1 C17 127.9(4) yes . .
Cu1 N1 C20 127.8(4) yes . .
C17 N1 C20 104.3(4) yes . .
Cu1 N2 C2 127.2(4) yes . .
Cu1 N2 C5 127.0(4) yes . .
C2 N2 C5 105.8(4) yes . .
Cu1 N3 C7 126.7(4) yes . .
Cu1 N3 C10 127.4(4) yes . .
C7 N3 C10 105.7(5) yes . .
Cu1 N4 C12 127.3(4) yes . .
Cu1 N4 C15 126.8(4) yes . .
C12 N4 C15 105.7(4) yes . .
Cu4 N5 C38 117.1(5) yes . .
Cu4 N5 C39 126.5(5) yes . .
C38 N5 C39 116.1(6) yes . .
Cu5 N6 C23 120.3(5) yes 1_656 .
Cu5 N6 C24 120.1(5) yes 1_656 .
C23 N6 C24 119.6(6) yes . .
Cu3 N7 C28 122.9(5) yes 2_645 .
Cu3 N7 C29 120.1(7) yes 2_645 .
C28 N7 C29 115.7(7) yes . .
Cu2 N8 C33 122.6(5) yes . .
Cu2 N8 C34 120.7(5) yes . .
C33 N8 C34 116.6(6) yes . .
C2 C1 C20 124.4(5) yes . .
C2 C1 C21 118.0(5) yes . .
C20 C1 C21 117.6(5) yes . .
N2 C2 C1 125.5(5) yes . .
N2 C2 C3 110.3(5) yes . .
C1 C2 C3 124.0(5) yes . .
C2 C3 C4 107.2(5) yes . .
C3 C4 C5 106.8(5) yes . .
N2 C5 C4 109.8(5) yes . .
N2 C5 C6 125.4(5) yes . .
C4 C5 C6 124.8(5) yes . .
C5 C6 C7 125.5(5) yes . .
C5 C6 C26 117.2(5) yes . .
C7 C6 C26 117.3(5) yes . .
N3 C7 C6 124.6(5) yes . .
N3 C7 C8 109.9(5) yes . .
C6 C7 C8 125.4(5) yes . .
C7 C8 C9 107.5(6) yes . .
C8 C9 C10 107.2(6) yes . .
N3 C10 C9 109.6(5) yes . .
N3 C10 C11 125.0(5) yes . .
C9 C10 C11 125.3(6) yes . .
C10 C11 C12 124.8(6) yes . .
C10 C11 C31 117.7(5) yes . .
C12 C11 C31 117.4(5) yes . .
N4 C12 C11 124.7(5) yes . .
N4 C12 C13 110.2(5) yes . .
C11 C12 C13 125.0(5) yes . .
C12 C13 C14 106.6(5) yes . .
C13 C14 C15 107.4(5) yes . .
N4 C15 C14 109.9(5) yes . .
N4 C15 C16 125.5(5) yes . .
C14 C15 C16 124.6(5) yes . .
C15 C16 C17 125.3(5) yes . .
C15 C16 C36 117.8(5) yes . .
C17 C16 C36 116.9(5) yes . .
N1 C17 C16 124.0(5) yes . .
N1 C17 C18 110.1(5) yes . .
C16 C17 C18 125.8(5) yes . .
C17 C18 C19 107.8(5) yes . .
C18 C19 C20 107.1(5) yes . .
N1 C20 C1 124.6(5) yes . .
N1 C20 C19 110.6(5) yes . .
C1 C20 C19 124.8(5) yes . .
C1 C21 C22 123.8(7) yes . .
C1 C21 C25 119.4(7) yes . .
C22 C21 C25 116.7(7) yes . .
C21 C22 C23 121.6(9) yes . .
N6 C23 C22 119.8(8) yes . .
N6 C24 C25 121.8(8) yes . .
C21 C25 C24 120.4(8) yes . .
C6 C26 C27 122.2(7) yes . .
C6 C26 C30 120.9(6) yes . .
C27 C26 C30 116.7(7) yes . .
C26 C27 C28 119.4(9) yes . .
N7 C28 C27 125.0(8) yes . .
N7 C29 C30 123.9(12) yes . .
C26 C30 C29 119.0(10) yes . .
C11 C31 C32 121.4(6) yes . .
C11 C31 C35 121.0(6) yes . .
C32 C31 C35 117.5(6) yes . .
C31 C32 C33 118.1(7) yes . .
N8 C33 C32 124.3(7) yes . .
N8 C34 C35 123.0(7) yes . .
C31 C35 C34 120.4(7) yes . .
C16 C36 C37 118.7(6) yes . .
C16 C36 C40 123.6(6) yes . .
C37 C36 C40 117.8(5) yes . .
C36 C37 C38 117.8(7) yes . .
N5 C38 C37 124.8(8) yes . .
N5 C39 C40 123.0(7) yes . .
C36 C40 C39 120.5(7) yes . .
O13 C41 O14 120.8(8) yes . .
O13 C41 C42 120.5(7) yes . .
O14 C41 C42 118.7(7) yes . .
C41 C42 C43 118.9(7) yes . .
C41 C42 C51 121.2(7) yes . .
C43 C42 C51 119.9(8) yes . .
C42 C43 C44 123.3(8) yes . .
C43 C44 C45 119.8(9) yes . .
C44 C45 C46 119.2(10) yes . .
C45 C46 C47 121.2(10) yes . .
C45 C46 C51 119.9(8) yes . .
C47 C46 C51 118.8(8) yes . .
C46 C47 C48 122.3(11) yes . .
C47 C48 C49 119.3(10) yes . .
C48 C49 C50 121.9(10) yes . .
C49 C50 C51 121.5(9) yes . .
C42 C51 C46 117.9(7) yes . .
C42 C51 C50 125.8(8) yes . .
C46 C51 C50 116.1(7) yes . .
O11 C52 O12 124.9(7) yes . .
O11 C52 C53 116.1(7) yes . .
O12 C52 C53 119.0(7) yes . .
C52 C53 C54 115.3(8) yes . .
C52 C53 C62 122.3(8) yes . .
C54 C53 C62 122.3(9) yes . .
C53 C54 C55 120.5(11) yes . .
C54 C55 C56 117.7(13) yes . .
C55 C56 C57 123.4(13) yes . .
C56 C57 C58 122.0(13) yes . .
C56 C57 C62 119.2(12) yes . .
C58 C57 C62 118.7(12) yes . .
C57 C58 C59 121.3(15) yes . .
C58 C59 C60 118.8(16) yes . .
C59 C60 C61 122.2(13) yes . .
C60 C61 C62 121.0(11) yes . .
C53 C62 C57 116.7(10) yes . .
C53 C62 C61 125.7(9) yes . .
C57 C62 C61 117.5(11) yes . .
O9 C63 O10 124.3(8) yes . .
O9 C63 C64 116.6(7) yes . .
O10 C63 C64 119.1(7) yes . .
C63 C64 C65 117.6(7) yes . .
C63 C64 C73 119.9(7) yes . .
C65 C64 C73 122.5(8) yes . .
C64 C65 C66 119.2(8) yes . .
C65 C66 C67 120.8(9) yes . .
C66 C67 C68 119.2(10) yes . .
C67 C68 C69 121.1(10) yes . .
C67 C68 C73 121.0(8) yes . .
C69 C68 C73 117.9(8) yes . .
C68 C69 C70 122.0(10) yes . .
C69 C70 C71 120.5(11) yes . .
C70 C71 C72 121.9(9) yes . .
C71 C72 C73 119.9(9) yes . .
C64 C73 C68 117.2(7) yes . .
C64 C73 C72 125.1(8) yes . .
C68 C73 C72 117.7(7) yes . .
O15 C74 O16 123.4(7) yes . .
O15 C74 C75 118.3(6) yes . .
O16 C74 C75 118.2(6) yes . .
C74 C75 C76 119.0(8) yes . .
C74 C75 C84 121.7(8) yes . .
C76 C75 C84 119.3(9) yes . .
C75 C76 C77 121.9(11) yes . .
C76 C77 C78 119.6(14) yes . .
C77 C78 C79 123.0(12) yes . .
C78 C79 C80 119.7(11) yes . .
C78 C79 C84 118.3(12) yes . .
C80 C79 C84 121.9(12) yes . .
C79 C80 C81 118.7(11) yes . .
C80 C81 C82 120.8(11) yes . .
C81 C82 C83 121.5(11) yes . .
C82 C83 C84 118.2(11) yes . .
C75 C84 C79 117.7(10) yes . .
C75 C84 C83 123.8(10) yes . .
C79 C84 C83 118.5(11) yes . .
O5 C85 O6 123.4(8) yes . .
O5 C85 C86 118.0(7) yes . .
O6 C85 C86 118.6(7) yes . .
C85 C86 C87 119.2(10) yes . .
C85 C86 C95 124.2(9) yes . .
C87 C86 C95 116.2(11) yes . .
C86 C87 C88 124.4(14) yes . .
C87 C88 C89 120.2(17) yes . .
C88 C89 C90 123(2) yes . .
C89 C90 C91 128(2) yes . .
C89 C90 C95 115.4(16) yes . .
C91 C90 C95 117.0(15) yes . .
C90 C91 C92 122.7(17) yes . .
C91 C92 C93 121.7(14) yes . .
C92 C93 C94 114.9(14) yes . .
C93 C94 C95 125.8(17) yes . .
C86 C95 C90 120.5(12) yes . .
C86 C95 C94 121.5(15) yes . .
C90 C95 C94 117.7(14) yes . .
O3 C96 O4 124.8(7) yes . .
O3 C96 C97 118.0(6) yes . .
O4 C96 C97 116.9(6) yes . .
C96 C97 C98 116.5(7) yes . .
C96 C97 C106 122.2(8) yes . .
C98 C97 C106 121.3(8) yes . .
C97 C98 C99 119.4(10) yes . .
C98 C99 C100 121.1(13) yes . .
C99 C100 C101 121.6(11) yes . .
C100 C101 C102 122.7(10) yes . .
C100 C101 C106 119.5(9) yes . .
C102 C101 C106 117.8(10) yes . .
C101 C102 C103 121.0(10) yes . .
C102 C103 C104 121.1(9) yes . .
C103 C104 C105 121.1(10) yes . .
C104 C105 C106 118.7(9) yes . .
C97 C106 C101 117.0(9) yes . .
C97 C106 C105 122.7(9) yes . .
C101 C106 C105 120.2(9) yes . .
O1 C107 O2 122.7(7) yes . .
O1 C107 C108 119.4(6) yes . .
O2 C107 C108 117.8(6) yes . .
C107 C108 C109 116.9(7) yes . .
C107 C108 C117 124.7(6) yes . .
C109 C108 C117 118.3(8) yes . .
C108 C109 C110 121.3(8) yes . .
C109 C110 C111 122.7(10) yes . .
C110 C111 C112 118.7(11) yes . .
C111 C112 C113 117.7(11) yes . .
C111 C112 C117 118.8(10) yes . .
C113 C112 C117 123.5(10) yes . .
C112 C113 C114 116.9(13) yes . .
C113 C114 C115 121.2(13) yes . .
C114 C115 C116 121.0(10) yes . .
C115 C116 C117 121.5(9) yes . .
C108 C117 C112 120.1(8) yes . .
C108 C117 C116 124.0(8) yes . .
C112 C117 C116 115.8(8) yes . .
O7 C118 O8 125.0(7) yes . .
O7 C118 C119 117.0(7) yes . .
O8 C118 C119 118.0(7) yes . .
C118 C119 C120 115.9(8) yes . .
C118 C119 C128 122.2(7) yes . .
C120 C119 C128 121.8(8) yes . .
C119 C120 C121 118.1(10) yes . .
C120 C121 C122 121.8(12) yes . .
C121 C122 C123 121.9(12) yes . .
C122 C123 C124 119.6(12) yes . .
C122 C123 C128 118.1(12) yes . .
C124 C123 C128 122.3(12) yes . .
C123 C124 C125 119.0(13) yes . .
C124 C125 C126 121.6(14) yes . .
C125 C126 C127 119.5(12) yes . .
C126 C127 C128 121.7(10) yes . .
C119 C128 C123 118.2(9) yes . .
C119 C128 C127 126.1(8) yes . .
C123 C128 C127 115.7(10) yes . .
C2 C3 H3 126.385 no . .
C4 C3 H3 126.366 no . .
C3 C4 H4 126.577 no . .
C5 C4 H4 126.574 no . .
C7 C8 H8 126.247 no . .
C9 C8 H8 126.254 no . .
C8 C9 H9 126.417 no . .
C10 C9 H9 126.423 no . .
C12 C13 H13 126.678 no . .
C14 C13 H13 126.700 no . .
C13 C14 H14 126.288 no . .
C15 C14 H14 126.293 no . .
C17 C18 H18 126.100 no . .
C19 C18 H18 126.103 no . .
C18 C19 H19 126.455 no . .
C20 C19 H19 126.453 no . .
C21 C22 H22 119.204 no . .
C23 C22 H22 119.193 no . .
N6 C23 H23 120.083 no . .
C22 C23 H23 120.083 no . .
N6 C24 H24 119.116 no . .
C25 C24 H24 119.101 no . .
C21 C25 H25 119.809 no . .
C24 C25 H25 119.807 no . .
C26 C27 H27 120.290 no . .
C28 C27 H27 120.320 no . .
N7 C28 H28 117.499 no . .
C27 C28 H28 117.474 no . .
N7 C29 H29 118.075 no . .
C30 C29 H29 118.050 no . .
C26 C30 H30 120.473 no . .
C29 C30 H30 120.482 no . .
C31 C32 H32 120.944 no . .
C33 C32 H32 120.942 no . .
N8 C33 H33 117.830 no . .
C32 C33 H33 117.822 no . .
N8 C34 H34 118.490 no . .
C35 C34 H34 118.506 no . .
C31 C35 H35 119.803 no . .
C34 C35 H35 119.788 no . .
C36 C37 H37 121.102 no . .
C38 C37 H37 121.088 no . .
N5 C38 H38 117.570 no . .
C37 C38 H38 117.582 no . .
N5 C39 H39 118.479 no . .
C40 C39 H39 118.499 no . .
C36 C40 H40 119.774 no . .
C39 C40 H40 119.755 no . .
C42 C43 H43 118.370 no . .
C44 C43 H43 118.371 no . .
C43 C44 H44 120.092 no . .
C45 C44 H44 120.083 no . .
C44 C45 H45 120.423 no . .
C46 C45 H45 120.421 no . .
C46 C47 H47 118.842 no . .
C48 C47 H47 118.855 no . .
C47 C48 H48 120.385 no . .
C49 C48 H48 120.348 no . .
C48 C49 H49 119.042 no . .
C50 C49 H49 119.027 no . .
C49 C50 H50 119.287 no . .
C51 C50 H50 119.248 no . .
C53 C54 H54 119.733 no . .
C55 C54 H54 119.759 no . .
C54 C55 H55 121.136 no . .
C56 C55 H55 121.160 no . .
C55 C56 H56 118.296 no . .
C57 C56 H56 118.300 no . .
C57 C58 H58 119.341 no . .
C59 C58 H58 119.332 no . .
C58 C59 H59 120.587 no . .
C60 C59 H59 120.578 no . .
C59 C60 H60 118.877 no . .
C61 C60 H60 118.890 no . .
C60 C61 H61 119.485 no . .
C62 C61 H61 119.484 no . .
C64 C65 H65 120.400 no . .
C66 C65 H65 120.412 no . .
C65 C66 H66 119.602 no . .
C67 C66 H66 119.599 no . .
C66 C67 H67 120.397 no . .
C68 C67 H67 120.411 no . .
C68 C69 H69 119.008 no . .
C70 C69 H69 119.001 no . .
C69 C70 H70 119.744 no . .
C71 C70 H70 119.765 no . .
C70 C71 H71 119.045 no . .
C72 C71 H71 119.061 no . .
C71 C72 H72 120.061 no . .
C73 C72 H72 120.056 no . .
C75 C76 H76 119.061 no . .
C77 C76 H76 119.042 no . .
C76 C77 H77 120.185 no . .
C78 C77 H77 120.177 no . .
C77 C78 H78 118.491 no . .
C79 C78 H78 118.472 no . .
C79 C80 H80 120.634 no . .
C81 C80 H80 120.616 no . .
C80 C81 H81 119.604 no . .
C82 C81 H81 119.580 no . .
C81 C82 H82 119.253 no . .
C83 C82 H82 119.231 no . .
C82 C83 H83 120.899 no . .
C84 C83 H83 120.900 no . .
C86 C87 H87 117.814 no . .
C88 C87 H87 117.830 no . .
C87 C88 H88 119.916 no . .
C89 C88 H88 119.905 no . .
C88 C89 H89 118.405 no . .
C90 C89 H89 118.397 no . .
C90 C91 H91 118.629 no . .
C92 C91 H91 118.626 no . .
C91 C92 H92 119.158 no . .
C93 C92 H92 119.149 no . .
C92 C93 H93 122.548 no . .
C94 C93 H93 122.540 no . .
C93 C94 H94 117.095 no . .
C95 C94 H94 117.080 no . .
C97 C98 H98 120.286 no . .
C99 C98 H98 120.290 no . .
C98 C99 H99 119.448 no . .
C100 C99 H99 119.461 no . .
C99 C100 H100 119.198 no . .
C101 C100 H100 119.220 no . .
C101 C102 H102 119.510 no . .
C103 C102 H102 119.526 no . .
C102 C103 H103 119.445 no . .
C104 C103 H103 119.448 no . .
C103 C104 H104 119.436 no . .
C105 C104 H104 119.432 no . .
C104 C105 H105 120.665 no . .
C106 C105 H105 120.646 no . .
C108 C109 H109 119.363 no . .
C110 C109 H109 119.367 no . .
C109 C110 H110 118.649 no . .
C111 C110 H110 118.634 no . .
C110 C111 H111 120.650 no . .
C112 C111 H111 120.641 no . .
C112 C113 H113 121.563 no . .
C114 C113 H113 121.548 no . .
C113 C114 H114 119.392 no . .
C115 C114 H114 119.370 no . .
C114 C115 H115 119.506 no . .
C116 C115 H115 119.499 no . .
C115 C116 H116 119.237 no . .
C117 C116 H116 119.271 no . .
C119 C120 H120 120.953 no . .
C121 C120 H120 120.943 no . .
C120 C121 H121 119.134 no . .
C122 C121 H121 119.114 no . .
C121 C122 H122 119.076 no . .
C123 C122 H122 119.065 no . .
C123 C124 H124 120.487 no . .
C125 C124 H124 120.539 no . .
C124 C125 H125 119.190 no . .
C126 C125 H125 119.204 no . .
C125 C126 H126 120.231 no . .
C127 C126 H126 120.253 no . .
C126 C127 H127 119.167 no . .
C128 C127 H127 119.165 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu1 N1 1.993(4) yes .
Cu1 N2 2.012(5) yes .
Cu1 N3 2.010(5) yes .
Cu1 N4 2.007(5) yes .
Cu2 Cu5 2.6919(12) yes .
Cu2 O9 2.036(6) yes .
Cu2 O11 1.943(5) yes .
Cu2 O13 2.033(6) yes .
Cu2 O15 1.933(5) yes .
Cu2 N8 2.139(5) yes .
Cu3 Cu4 2.6368(14) yes .
Cu3 O1 1.930(6) yes .
Cu3 O3 1.963(5) yes .
Cu3 O5 1.974(6) yes .
Cu3 O7 1.962(5) yes .
Cu3 N7 2.151(5) yes 2_655
Cu4 O2 1.955(6) yes .
Cu4 O4 2.011(5) yes .
Cu4 O6 1.946(6) yes .
Cu4 O8 1.980(5) yes .
Cu4 N5 2.156(5) yes .
Cu5 O10 1.898(6) yes .
Cu5 O12 2.056(5) yes .
Cu5 O14 1.866(6) yes .
Cu5 O16 2.024(5) yes .
Cu5 N6 2.161(6) yes 1_454
O1 C107 1.282(9) yes .
O2 C107 1.302(8) yes .
O3 C96 1.273(8) yes .
O4 C96 1.263(8) yes .
O5 C85 1.273(8) yes .
O6 C85 1.283(9) yes .
O7 C118 1.266(9) yes .
O8 C118 1.266(9) yes .
O9 C63 1.285(9) yes .
O10 C63 1.259(10) yes .
O11 C52 1.277(9) yes .
O12 C52 1.258(9) yes .
O13 C41 1.308(10) yes .
O14 C41 1.295(9) yes .
O15 C74 1.265(8) yes .
O16 C74 1.271(8) yes .
N1 C17 1.394(7) yes .
N1 C20 1.398(7) yes .
N2 C2 1.374(7) yes .
N2 C5 1.377(7) yes .
N3 C7 1.395(7) yes .
N3 C10 1.386(8) yes .
N4 C12 1.371(7) yes .
N4 C15 1.380(7) yes .
N5 C38 1.320(10) yes .
N5 C39 1.340(10) yes .
N6 C23 1.317(12) yes .
N6 C24 1.317(10) yes .
N7 C28 1.290(13) yes .
N7 C29 1.299(13) yes .
N8 C33 1.335(10) yes .
N8 C34 1.339(9) yes .
C1 C2 1.404(8) yes .
C1 C20 1.396(8) yes .
C1 C21 1.494(8) yes .
C2 C3 1.433(8) yes .
C3 C4 1.348(8) yes .
C4 C5 1.448(8) yes .
C5 C6 1.383(8) yes .
C6 C7 1.395(8) yes .
C6 C26 1.523(8) yes .
C7 C8 1.430(9) yes .
C8 C9 1.360(10) yes .
C9 C10 1.446(9) yes .
C10 C11 1.384(8) yes .
C11 C12 1.412(8) yes .
C11 C31 1.519(9) yes .
C12 C13 1.441(8) yes .
C13 C14 1.350(8) yes .
C14 C15 1.432(8) yes .
C15 C16 1.386(8) yes .
C16 C17 1.392(8) yes .
C16 C36 1.521(7) yes .
C17 C18 1.439(8) yes .
C18 C19 1.343(9) yes .
C19 C20 1.435(8) yes .
C21 C22 1.343(12) yes .
C21 C25 1.367(12) yes .
C22 C23 1.407(11) yes .
C24 C25 1.380(11) yes .
C26 C27 1.350(11) yes .
C26 C30 1.357(15) yes .
C27 C28 1.383(10) yes .
C29 C30 1.403(11) yes .
C31 C32 1.387(10) yes .
C31 C35 1.387(10) yes .
C32 C33 1.394(9) yes .
C34 C35 1.371(9) yes .
C36 C37 1.389(10) yes .
C36 C40 1.358(10) yes .
C37 C38 1.395(9) yes .
C39 C40 1.381(9) yes .
C41 C42 1.467(13) yes .
C42 C43 1.388(11) yes .
C42 C51 1.413(10) yes .
C43 C44 1.370(15) yes .
C44 C45 1.402(15) yes .
C45 C46 1.436(13) yes .
C46 C47 1.399(13) yes .
C46 C51 1.450(13) yes .
C47 C48 1.341(16) yes .
C48 C49 1.38(2) yes .
C49 C50 1.345(13) yes .
C50 C51 1.419(11) yes .
C52 C53 1.511(12) yes .
C53 C54 1.409(14) yes .
C53 C62 1.429(15) yes .
C54 C55 1.448(17) yes .
C55 C56 1.39(2) yes .
C56 C57 1.42(2) yes .
C57 C58 1.40(2) yes .
C57 C62 1.473(16) yes .
C58 C59 1.34(3) yes .
C59 C60 1.40(2) yes .
C60 C61 1.360(17) yes .
C61 C62 1.360(16) yes .
C63 C64 1.519(13) yes .
C64 C65 1.372(10) yes .
C64 C73 1.402(11) yes .
C65 C66 1.413(16) yes .
C66 C67 1.393(16) yes .
C67 C68 1.397(13) yes .
C68 C69 1.412(13) yes .
C68 C73 1.435(14) yes .
C69 C70 1.340(16) yes .
C70 C71 1.381(18) yes .
C71 C72 1.345(14) yes .
C72 C73 1.449(11) yes .
C74 C75 1.487(12) yes .
C75 C76 1.365(14) yes .
C75 C84 1.483(15) yes .
C76 C77 1.401(16) yes .
C77 C78 1.31(2) yes .
C78 C79 1.45(2) yes .
C79 C80 1.405(17) yes .
C79 C84 1.392(16) yes .
C80 C81 1.351(16) yes .
C81 C82 1.388(15) yes .
C82 C83 1.394(16) yes .
C83 C84 1.416(17) yes .
C85 C86 1.485(14) yes .
C86 C87 1.385(13) yes .
C86 C95 1.44(2) yes .
C87 C88 1.37(2) yes .
C88 C89 1.29(4) yes .
C89 C90 1.46(3) yes .
C90 C91 1.41(2) yes .
C90 C95 1.44(3) yes .
C91 C92 1.40(2) yes .
C92 C93 1.41(2) yes .
C93 C94 1.397(18) yes .
C94 C95 1.42(2) yes .
C96 C97 1.515(11) yes .
C97 C98 1.395(13) yes .
C97 C106 1.425(12) yes .
C98 C99 1.403(16) yes .
C99 C100 1.34(2) yes .
C100 C101 1.410(18) yes .
C101 C102 1.426(13) yes .
C101 C106 1.441(14) yes .
C102 C103 1.369(15) yes .
C103 C104 1.392(14) yes .
C104 C105 1.399(13) yes .
C105 C106 1.426(15) yes .
C107 C108 1.482(12) yes .
C108 C109 1.409(10) yes .
C108 C117 1.433(12) yes .
C109 C110 1.381(15) yes .
C110 C111 1.359(18) yes .
C111 C112 1.469(16) yes .
C112 C113 1.41(2) yes .
C112 C117 1.420(15) yes .
C113 C114 1.43(2) yes .
C114 C115 1.39(2) yes .
C115 C116 1.362(14) yes .
C116 C117 1.459(11) yes .
C118 C119 1.519(11) yes .
C119 C120 1.388(13) yes .
C119 C128 1.427(14) yes .
C120 C121 1.445(15) yes .
C121 C122 1.34(2) yes .
C122 C123 1.42(2) yes .
C123 C124 1.37(2) yes .
C123 C128 1.465(14) yes .
C124 C125 1.37(2) yes .
C125 C126 1.41(2) yes .
C126 C127 1.385(16) yes .
C127 C128 1.400(14) yes .
C3 H3 0.950 no .
C4 H4 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C25 H25 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C37 H37 0.950 no .
C38 H38 0.950 no .
C39 H39 0.950 no .
C40 H40 0.950 no .
C43 H43 0.950 no .
C44 H44 0.950 no .
C45 H45 0.950 no .
C47 H47 0.950 no .
C48 H48 0.950 no .
C49 H49 0.950 no .
C50 H50 0.950 no .
C54 H54 0.950 no .
C55 H55 0.950 no .
C56 H56 0.950 no .
C58 H58 0.950 no .
C59 H59 0.950 no .
C60 H60 0.950 no .
C61 H61 0.950 no .
C65 H65 0.950 no .
C66 H66 0.950 no .
C67 H67 0.950 no .
C69 H69 0.950 no .
C70 H70 0.950 no .
C71 H71 0.950 no .
C72 H72 0.950 no .
C76 H76 0.950 no .
C77 H77 0.950 no .
C78 H78 0.950 no .
C80 H80 0.950 no .
C81 H81 0.950 no .
C82 H82 0.950 no .
C83 H83 0.950 no .
C87 H87 0.950 no .
C88 H88 0.950 no .
C89 H89 0.950 no .
C91 H91 0.950 no .
C92 H92 0.950 no .
C93 H93 0.950 no .
C94 H94 0.950 no .
C98 H98 0.950 no .
C99 H99 0.950 no .
C100 H100 0.950 no .
C102 H102 0.950 no .
C103 H103 0.950 no .
C104 H104 0.950 no .
C105 H105 0.950 no .
C109 H109 0.950 no .
C110 H110 0.950 no .
C111 H111 0.950 no .
C113 H113 0.950 no .
C114 H114 0.950 no .
C115 H115 0.950 no .
C116 H116 0.950 no .
C120 H120 0.950 no .
C121 H121 0.950 no .
C122 H122 0.950 no .
C124 H124 0.950 no .
C125 H125 0.950 no .
C126 H126 0.950 no .
C127 H127 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu1 C1 3.439(6) no .
Cu1 C6 3.423(5) no .
Cu1 C11 3.433(6) no .
Cu1 C16 3.424(5) no .
Cu1 C124 3.584(19) no 3_676
Cu1 C125 3.250(19) no 3_676
O1 O8 3.453(7) no .
O1 C29 3.348(10) no 2_655
O1 C96 3.519(10) no .
O1 C109 2.812(11) no .
O1 C118 3.319(9) no .
O2 O3 3.543(7) no .
O2 C39 3.378(8) no .
O2 C96 3.426(10) no .
O2 C109 3.588(10) no .
O2 C116 2.903(11) no .
O2 C117 2.971(11) no .
O2 C118 3.488(9) no .
O3 C85 3.583(9) no .
O3 C98 3.507(10) no .
O3 C105 2.935(10) no .
O3 C106 2.999(10) no .
O3 C107 3.400(10) no .
O4 O5 3.099(7) no .
O4 C38 3.075(8) no .
O4 C85 3.108(9) no .
O4 C98 2.826(11) no .
O4 C106 3.600(10) no .
O4 C107 3.508(10) no .
O5 C28 3.078(9) no 2_655
O5 C48 3.513(11) no 3_675
O5 C87 3.514(12) no .
O5 C94 2.940(16) no .
O5 C95 2.978(19) no .
O5 C96 3.055(9) no .
O5 C118 3.479(10) no .
O6 O7 3.365(7) no .
O6 C38 3.239(9) no .
O6 C87 2.894(13) no .
O6 C96 3.551(9) no .
O6 C118 3.251(10) no .
O7 C29 3.372(10) no 2_655
O7 C48 3.469(14) no 3_675
O7 C85 3.281(10) no .
O7 C107 3.465(9) no .
O7 C120 3.527(10) no .
O7 C127 2.882(12) no .
O7 C128 2.925(10) no .
O8 C85 3.542(11) no .
O8 C107 3.330(9) no .
O8 C120 2.806(10) no .
O9 O12 3.339(8) no .
O9 O16 3.267(8) no .
O9 C52 3.265(10) no .
O9 C65 3.475(10) no .
O9 C72 2.974(11) no .
O9 C73 2.949(11) no .
O9 C74 3.188(10) no .
O10 C24 3.038(9) no 1_454
O10 C52 3.467(10) no .
O10 C65 2.921(11) no .
O10 C73 3.546(10) no .
O10 C74 3.490(9) no .
O11 C33 3.221(8) no .
O11 C54 2.815(12) no .
O11 C62 3.593(12) no .
O11 C63 3.506(9) no .
O12 O13 3.358(7) no .
O12 C41 3.330(10) no .
O12 C54 3.516(12) no .
O12 C61 3.003(13) no .
O12 C62 2.994(12) no .
O12 C63 3.250(10) no .
O12 C70 3.487(12) no 4_564
O13 C34 3.471(9) no .
O13 C43 3.540(10) no .
O13 C50 3.024(11) no .
O13 C51 3.014(10) no .
O13 C52 3.338(10) no .
O13 C74 3.520(10) no .
O14 O15 3.563(8) no .
O14 C23 2.938(9) no 1_454
O14 C43 2.907(11) no .
O14 C51 3.542(10) no .
O14 C52 3.586(11) no .
O14 C74 3.480(10) no .
O15 C34 3.141(8) no .
O15 C41 3.454(10) no .
O15 C63 3.584(10) no .
O15 C76 3.530(11) no .
O15 C83 2.864(13) no .
O15 C84 2.943(12) no .
O16 C41 3.492(10) no .
O16 C63 3.217(10) no .
O16 C76 2.810(11) no .
N1 C2 2.985(7) no .
N1 C15 2.972(7) no .
N1 C126 3.425(17) no 3_676
N1 C127 3.526(14) no 3_676
N2 C7 2.994(7) no .
N2 C20 2.992(7) no .
N2 C60 3.552(15) no 4_665
N3 C5 2.992(7) no .
N3 C12 2.985(7) no .
N4 C10 2.985(7) no .
N4 C17 2.995(7) no .
N4 C124 3.450(18) no 3_676
N5 C36 2.801(7) no .
N6 C21 2.766(8) no .
N7 C26 2.788(8) no .
N8 C31 2.803(8) no .
C1 C4 3.585(8) no .
C1 C5 3.557(8) no .
C1 C17 3.560(8) no .
C1 C18 3.578(8) no .
C1 C59 3.50(2) no 4_665
C2 C6 3.537(8) no .
C2 C22 3.419(10) no .
C2 C25 3.252(11) no .
C2 C59 3.56(2) no 4_665
C2 C60 3.381(15) no 4_665
C3 C6 3.577(8) no .
C3 C21 2.912(8) no .
C3 C25 3.447(12) no .
C3 C60 3.540(15) no 4_665
C4 C26 2.911(9) no .
C4 C27 3.378(10) no .
C4 C30 3.598(13) no .
C5 C27 3.263(9) no .
C5 C30 3.352(12) no .
C6 C9 3.596(9) no .
C6 C10 3.568(8) no .
C7 C11 3.560(8) no .
C7 C27 3.406(9) no .
C7 C30 3.290(12) no .
C8 C11 3.592(9) no .
C8 C26 2.928(9) no .
C8 C30 3.471(13) no .
C9 C31 2.931(9) no .
C9 C32 3.182(10) no .
C10 C32 3.151(9) no .
C10 C35 3.558(9) no .
C11 C14 3.596(8) no .
C11 C15 3.558(8) no .
C12 C16 3.538(8) no .
C12 C32 3.582(9) no .
C12 C35 3.103(9) no .
C13 C16 3.575(8) no .
C13 C31 2.944(9) no .
C13 C35 3.102(9) no .
C14 C36 2.923(8) no .
C14 C37 3.288(10) no .
C15 C37 3.155(9) no .
C15 C40 3.510(8) no .
C16 C19 3.589(8) no .
C16 C20 3.553(8) no .
C17 C37 3.459(9) no .
C17 C40 3.208(8) no .
C18 C36 2.932(8) no .
C18 C40 3.238(9) no .
C19 C21 2.911(8) no .
C19 C22 3.334(11) no .
C19 C108 3.590(9) no 3_676
C20 C22 3.242(10) no .
C20 C25 3.367(11) no .
C20 C59 3.57(2) no 4_665
C20 C126 3.554(17) no 3_676
C22 C24 2.669(13) no .
C23 C25 2.695(12) no .
C27 C29 2.648(17) no .
C28 C30 2.640(14) no .
C28 C48 3.564(14) no 4_565
C32 C34 2.721(11) no .
C33 C35 2.684(10) no .
C37 C39 2.706(11) no .
C38 C40 2.673(12) no .
C41 C50 3.005(12) no .
C42 C45 2.829(15) no .
C43 C46 2.783(12) no .
C44 C51 2.843(12) no .
C46 C49 2.765(14) no .
C47 C50 2.749(16) no .
C48 C51 2.818(13) no .
C52 C61 3.039(14) no .
C52 C63 3.529(12) no .
C53 C56 2.811(16) no .
C54 C57 2.849(19) no .
C55 C62 2.909(19) no .
C57 C60 2.747(19) no .
C58 C61 2.78(2) no .
C59 C62 2.81(2) no .
C61 C70 3.494(16) no 4_564
C63 C72 3.001(12) no .
C63 C74 3.548(12) no .
C64 C67 2.795(15) no .
C65 C68 2.798(12) no .
C66 C73 2.815(12) no .
C68 C71 2.789(13) no .
C69 C72 2.771(15) no .
C70 C73 2.798(14) no .
C74 C83 3.055(14) no .
C75 C78 2.771(15) no .
C76 C79 2.799(17) no .
C77 C84 2.83(2) no .
C79 C82 2.740(18) no .
C80 C80 3.546(16) no 3_575
C80 C83 2.812(18) no .
C81 C84 2.791(17) no .
C85 C94 3.030(16) no .
C85 C96 3.479(11) no .
C85 C118 3.587(12) no .
C86 C89 2.80(3) no .
C87 C90 2.78(2) no .
C88 C95 2.80(2) no .
C90 C93 2.91(2) no .
C91 C94 2.74(3) no .
C92 C95 2.83(2) no .
C95 C99 3.590(17) no 3_675
C96 C105 3.004(11) no .
C97 C100 2.784(15) no .
C98 C101 2.808(13) no .
C99 C106 2.826(19) no .
C101 C104 2.822(15) no .
C102 C105 2.824(15) no .
C103 C106 2.805(13) no .
C107 C116 3.094(12) no .
C108 C111 2.848(15) no .
C109 C112 2.815(15) no .
C110 C117 2.807(13) no .
C112 C115 2.792(15) no .
C113 C116 2.838(18) no .
C114 C117 2.843(17) no .
C118 C127 3.065(13) no .
C119 C122 2.808(15) no .
C120 C123 2.854(18) no .
C121 C128 2.822(17) no .
C123 C126 2.767(18) no .
C124 C127 2.805(18) no .
C125 C128 2.813(19) no .
Cu1 H59 3.5173 no 4_665
Cu1 H125 3.2890 no 3_676
Cu2 H33 3.0858 no .
Cu2 H34 3.0553 no .
Cu2 H83 3.5643 no .
Cu3 H28 3.0745 no 2_655
Cu3 H29 3.0207 no 2_655
Cu3 H48 3.4300 no 3_675
Cu4 H38 2.9509 no .
Cu4 H39 3.2064 no .
Cu5 H23 3.0661 no 1_454
Cu5 H24 3.0446 no 1_454
O1 H29 2.7875 no 2_655
O1 H109 2.5218 no .
O1 H127 3.5531 no .
O2 H39 3.0713 no .
O2 H116 2.2964 no .
O3 H28 3.4334 no 2_655
O3 H94 3.3869 no .
O3 H105 2.3589 no .
O4 H38 2.6717 no .
O4 H98 2.5791 no .
O5 H28 2.5746 no 2_655
O5 H48 2.6863 no 3_675
O5 H49 3.4455 no 3_675
O5 H94 2.3403 no .
O6 H38 2.7701 no .
O6 H87 2.6215 no .
O7 H29 3.2930 no 2_655
O7 H47 3.4905 no 3_675
O7 H48 2.6253 no 3_675
O7 H127 2.3138 no .
O8 H39 3.4535 no .
O8 H40 2.9563 no 3_676
O8 H115 3.1630 no 3_676
O8 H116 3.5604 no .
O8 H120 2.5359 no .
O9 H33 3.3073 no .
O9 H72 2.4809 no .
O9 H83 3.4671 no .
O10 H24 2.4799 no 1_454
O10 H61 3.1781 no .
O10 H65 2.6985 no .
O11 H33 2.8278 no .
O11 H44 3.2605 no 4_565
O11 H54 2.5546 no .
O11 H72 3.0863 no .
O12 H24 3.5542 no 1_454
O12 H61 2.4589 no .
O12 H70 2.6871 no 4_564
O12 H71 3.4851 no 4_564
O13 H34 3.1123 no .
O13 H50 2.4592 no .
O14 H23 2.4101 no 1_454
O14 H43 2.6905 no .
O14 H71 3.5251 no 4_564
O15 H34 2.7312 no .
O15 H50 3.3604 no .
O15 H83 2.2788 no .
O16 H76 2.5224 no .
O16 H109 3.4943 no 3_575
O16 H110 3.1123 no 3_575
N1 H18 3.2333 no .
N1 H19 3.2414 no .
N1 H59 3.0787 no 4_665
N2 H3 3.2147 no .
N2 H4 3.2230 no .
N2 H59 3.4158 no 4_665
N2 H60 2.9196 no 4_665
N2 H125 3.4558 no 3_676
N2 H126 3.4028 no 3_676
N3 H8 3.2252 no .
N3 H9 3.2263 no .
N3 H125 3.5630 no 3_676
N4 H13 3.2178 no .
N4 H14 3.2144 no .
N4 H124 3.4077 no 3_676
N5 H37 3.2501 no .
N5 H40 3.2349 no .
N5 H115 3.0505 no 3_676
N6 H22 3.2042 no .
N6 H25 3.2027 no .
N6 H70 3.2483 no 4_665
N6 H71 3.4366 no 4_665
N6 H110 3.4462 no 3_676
N7 H27 3.2086 no .
N7 H30 3.2256 no .
N7 H48 3.1824 no 4_565
N8 H32 3.2584 no .
N8 H35 3.2262 no .
N8 H83 3.3929 no .
C1 H3 2.8125 no .
C1 H19 2.8216 no .
C1 H22 2.6703 no .
C1 H25 2.6176 no .
C1 H59 3.3208 no 4_665
C1 H126 3.1787 no 3_676
C2 H4 3.1650 no .
C2 H22 3.5029 no .
C2 H25 3.2105 no .
C2 H59 3.4310 no 4_665
C2 H60 3.0309 no 4_665
C2 H126 3.1928 no 3_676
C3 H25 3.4724 no .
C3 H60 3.1617 no 4_665
C4 H27 3.4089 no .
C4 H60 3.0613 no 4_665
C5 H3 3.1715 no .
C5 H27 3.2634 no .
C5 H30 3.4064 no .
C5 H60 2.9039 no 4_665
C6 H4 2.8275 no .
C6 H8 2.8250 no .
C6 H27 2.6824 no .
C6 H30 2.6659 no .
C6 H60 3.5552 no 4_665
C7 H9 3.1731 no .
C7 H27 3.4951 no .
C7 H30 3.3070 no .
C8 H30 3.5551 no .
C9 H32 3.0235 no .
C10 H8 3.1825 no .
C10 H32 3.0529 no .
C11 H9 2.8335 no .
C11 H13 2.8474 no .
C11 H32 2.7109 no .
C11 H35 2.6846 no .
C12 H14 3.1641 no .
C12 H35 2.9509 no .
C12 H124 3.3842 no 3_676
C13 H35 2.8883 no .
C13 H92 2.9878 no 3_675
C14 H37 3.2326 no .
C14 H92 2.9808 no 3_675
C15 H13 3.1678 no .
C15 H37 3.0672 no .
C16 H14 2.8064 no .
C16 H18 2.8386 no .
C16 H37 2.6619 no .
C16 H40 2.7073 no .
C17 H19 3.1726 no .
C17 H37 3.5874 no .
C17 H40 3.1467 no .
C18 H40 3.1100 no .
C19 H22 3.3351 no .
C20 H18 3.1588 no .
C20 H22 3.2314 no .
C20 H25 3.4501 no .
C20 H59 3.0974 no 4_665
C20 H126 3.4414 no 3_676
C20 H127 3.5119 no 3_676
C21 H3 2.7026 no .
C21 H19 2.7102 no .
C21 H23 3.2490 no .
C21 H24 3.2336 no .
C22 H3 3.2751 no .
C22 H19 2.8965 no .
C22 H25 3.1727 no .
C23 H24 3.1312 no .
C23 H71 3.1977 no 4_665
C23 H110 3.0633 no 3_676
C24 H23 3.1372 no .
C24 H29 3.0649 no 4_565
C24 H30 3.2387 no 4_565
C24 H70 3.2142 no 4_665
C25 H3 3.0684 no .
C25 H19 3.3540 no .
C25 H22 3.1730 no .
C25 H29 2.9014 no 4_565
C25 H30 3.0654 no 4_565
C25 H126 3.5981 no 3_676
C26 H4 2.7045 no .
C26 H8 2.7186 no .
C26 H28 3.2004 no .
C26 H29 3.2228 no .
C27 H4 2.9572 no .
C27 H8 3.3161 no .
C27 H29 3.5974 no .
C27 H30 3.1737 no .
C27 H48 3.5899 no 4_565
C28 H29 3.0523 no .
C28 H30 3.5878 no .
C28 H48 3.0076 no 4_565
C28 H66 3.4388 no 4_665
C29 H24 3.1987 no 4_564
C29 H25 3.0650 no 4_564
C29 H27 3.5961 no .
C29 H28 3.0498 no .
C29 H127 3.1579 no 2_645
C30 H4 3.2592 no .
C30 H8 3.0844 no .
C30 H24 3.1653 no 4_564
C30 H25 2.9794 no 4_564
C30 H27 3.1744 no .
C30 H28 3.5888 no .
C31 H9 2.7306 no .
C31 H13 2.7525 no .
C31 H33 3.2344 no .
C31 H34 3.2414 no .
C32 H9 2.7403 no .
C32 H13 3.5933 no .
C32 H35 3.2355 no .
C32 H44 3.5652 no 4_565
C33 H34 3.1348 no .
C33 H44 3.1766 no 4_565
C34 H13 3.5659 no .
C34 H33 3.1314 no .
C34 H83 3.4407 no .
C35 H13 2.7196 no .
C35 H32 3.2418 no .
C36 H14 2.7153 no .
C36 H18 2.7282 no .
C36 H38 3.2327 no .
C36 H39 3.2232 no .
C37 H14 2.9382 no .
C37 H18 3.5559 no .
C37 H40 3.2176 no .
C38 H39 3.1164 no .
C39 H38 3.1140 no .
C39 H115 3.1055 no 3_676
C39 H116 3.2740 no .
C39 H116 3.4124 no 3_676
C40 H14 3.3919 no .
C40 H18 2.7834 no .
C40 H37 3.2210 no .
C40 H116 3.5503 no 3_676
C41 H23 3.5255 no 1_454
C41 H43 2.5863 no .
C41 H50 2.7103 no .
C42 H44 3.2747 no .
C42 H50 2.7275 no .
C43 H33 3.5860 no 4_564
C43 H45 3.2564 no .
C44 H9 3.4848 no 4_564
C44 H32 3.4933 no 4_564
C44 H33 3.3024 no 4_564
C44 H54 3.2385 no 4_564
C45 H9 3.0791 no 4_564
C45 H43 3.2484 no .
C45 H47 2.6313 no .
C46 H8 3.3868 no 4_564
C46 H44 3.3096 no .
C46 H48 3.2571 no .
C46 H50 3.3003 no .
C47 H8 3.0153 no 4_564
C47 H45 2.6693 no .
C47 H49 3.2009 no .
C48 H8 3.5918 no 4_564
C48 H28 3.5531 no 4_564
C48 H50 3.2336 no .
C49 H47 3.2058 no .
C50 H48 3.2355 no .
C51 H43 3.2727 no .
C51 H45 3.3586 no .
C51 H47 3.3094 no .
C51 H49 3.2635 no .
C52 H54 2.5835 no .
C52 H61 2.7277 no .
C52 H70 3.5138 no 4_564
C52 H72 3.3126 no .
C53 H55 3.3398 no .
C53 H61 2.6819 no .
C53 H70 3.5417 no 4_564
C54 H44 2.9571 no 4_565
C54 H56 3.2892 no .
C55 H44 3.5573 no 4_565
C56 H54 3.2898 no .
C56 H58 2.6477 no .
C57 H22 3.1139 no 4_464
C57 H55 3.3313 no .
C57 H59 3.2506 no .
C57 H61 3.2926 no .
C58 H22 2.8536 no 4_464
C58 H56 2.6376 no .
C58 H60 3.2105 no .
C58 H69 3.5741 no 4_564
C59 H22 3.1617 no 4_464
C59 H61 3.2720 no .
C59 H69 3.0360 no 4_564
C60 H22 3.5840 no 4_464
C60 H58 3.2233 no .
C60 H69 2.8714 no 4_564
C60 H70 3.3615 no 4_564
C61 H59 3.2712 no .
C61 H69 3.2351 no 4_564
C61 H70 2.7908 no 4_564
C62 H54 3.3353 no .
C62 H56 3.3484 no .
C62 H58 3.3366 no .
C62 H60 3.2157 no .
C62 H70 3.1578 no 4_564
C63 H61 3.4896 no .
C63 H65 2.6119 no .
C63 H72 2.7043 no .
C64 H4 3.4271 no 4_464
C64 H66 3.2563 no .
C64 H72 2.7500 no .
C65 H4 3.3317 no 4_464
C65 H67 3.2983 no .
C65 H104 3.5293 no 3_575
C65 H105 3.5928 no 3_575
C66 H4 3.2405 no 4_464
C67 H4 3.2401 no 4_464
C67 H65 3.2954 no .
C67 H69 2.6197 no .
C68 H3 3.1406 no 4_464
C68 H4 3.2723 no 4_464
C68 H66 3.2640 no .
C68 H70 3.2615 no .
C68 H72 3.3315 no .
C69 H3 3.0660 no 4_464
C69 H67 2.6359 no .
C69 H71 3.2095 no .
C70 H3 3.0787 no 4_464
C70 H61 3.5585 no 4_565
C70 H72 3.2378 no .
C71 H3 3.1815 no 4_464
C71 H43 3.5387 no 4_565
C71 H69 3.2154 no .
C72 H3 3.2851 no 4_464
C72 H70 3.2306 no .
C73 H3 3.2937 no 4_464
C73 H4 3.3858 no 4_464
C73 H65 3.2845 no .
C73 H67 3.3236 no .
C73 H69 3.2977 no .
C73 H71 3.2786 no .
C74 H76 2.5900 no .
C74 H83 2.7579 no .
C75 H77 3.2680 no .
C75 H83 2.7605 no .
C75 H89 3.0602 no 3_675
C75 H104 3.2670 no 3_575
C76 H78 3.2008 no .
C76 H89 3.3372 no 3_675
C76 H110 3.3898 no 3_575
C77 H88 3.4440 no 3_675
C77 H89 3.3833 no 3_675
C78 H76 3.1910 no .
C78 H80 2.6481 no .
C78 H80 3.4139 no 3_575
C78 H89 3.0897 no 3_675
C78 H102 3.5670 no .
C79 H77 3.2902 no .
C79 H80 3.3476 no 3_575
C79 H81 3.2340 no .
C79 H83 3.2792 no .
C79 H89 2.8008 no 3_675
C80 H78 2.6326 no .
C80 H78 3.4433 no 3_575
C80 H80 3.0008 no 3_575
C80 H82 3.2282 no .
C80 H89 3.4795 no 3_675
C81 H78 3.4092 no 3_575
C81 H83 3.2844 no .
C81 H91 3.4734 no 3_675
C81 H103 3.3211 no 3_575
C82 H80 3.2427 no .
C82 H91 3.2284 no 3_675
C82 H103 3.0828 no 3_575
C83 H81 3.2760 no .
C83 H89 3.4771 no 3_675
C83 H91 3.3302 no 3_675
C83 H103 3.3646 no 3_575
C83 H104 3.1553 no 3_575
C84 H76 3.3208 no .
C84 H78 3.2920 no .
C84 H80 3.2993 no .
C84 H82 3.2707 no .
C84 H89 2.7771 no 3_675
C84 H104 3.0416 no 3_575
C85 H48 3.1795 no 3_675
C85 H49 3.5852 no 3_675
C85 H87 2.5956 no .
C85 H94 2.6627 no .
C86 H48 3.5352 no 3_675
C86 H49 2.9585 no 3_675
C86 H88 3.2774 no .
C86 H94 2.6352 no .
C86 H99 3.3508 no 3_675
C86 H100 3.3649 no 3_675
C87 H49 3.3234 no 3_675
C87 H89 3.1587 no .
C87 H100 3.1170 no 3_675
C88 H49 3.5814 no 3_675
C88 H100 2.9784 no 3_675
C89 H49 3.4238 no 3_675
C89 H87 3.1441 no .
C89 H91 2.7776 no .
C89 H100 3.0946 no 3_675
C90 H49 3.0869 no 3_675
C90 H88 3.2834 no .
C90 H92 3.3135 no .
C90 H94 3.2940 no .
C90 H99 3.3334 no 3_675
C90 H100 3.3091 no 3_675
C91 H35 3.4755 no 3_675
C91 H89 2.7911 no .
C91 H93 3.3274 no .
C92 H35 3.1766 no 3_675
C92 H94 3.2267 no .
C93 H91 3.3048 no .
C93 H99 3.4908 no 3_675
C94 H28 3.2993 no 2_655
C94 H49 3.4330 no 3_675
C94 H92 3.2361 no .
C94 H99 3.0008 no 3_675
C95 H49 2.7854 no 3_675
C95 H87 3.2600 no .
C95 H89 3.3108 no .
C95 H91 3.2904 no .
C95 H93 3.3627 no .
C95 H99 2.9347 no 3_675
C95 H100 3.4393 no 3_675
C96 H94 3.4162 no .
C96 H98 2.6054 no .
C96 H105 2.6891 no .
C97 H99 3.2717 no .
C97 H105 2.7077 no .
C98 H94 3.5491 no .
C98 H100 3.2463 no .
C100 H98 3.2446 no .
C100 H102 2.6811 no .
C101 H99 3.2593 no .
C101 H103 3.2874 no .
C101 H105 3.3460 no .
C102 H78 3.3298 no .
C102 H80 3.3308 no .
C102 H100 2.6715 no .
C102 H104 3.2529 no .
C103 H78 3.5551 no .
C103 H80 3.3382 no .
C103 H105 3.2877 no .
C104 H65 3.5967 no 3_575
C104 H102 3.2575 no .
C105 H65 3.3951 no 3_575
C105 H103 3.2811 no .
C106 H98 3.3161 no .
C106 H100 3.3185 no .
C106 H102 3.3170 no .
C106 H104 3.2890 no .
C107 H109 2.5932 no .
C107 H116 2.7964 no .
C108 H18 3.3855 no 3_676
C108 H19 2.9422 no 3_676
C108 H110 3.2776 no .
C108 H116 2.7495 no .
C109 H19 2.8592 no 3_676
C109 H76 3.2856 no 3_575
C109 H111 3.2595 no .
C110 H19 3.1322 no 3_676
C110 H76 2.8003 no 3_575
C111 H19 3.4873 no 3_676
C111 H76 3.5233 no 3_575
C111 H109 3.2484 no .
C111 H113 2.6367 no .
C112 H18 3.5050 no 3_676
C112 H19 3.5456 no 3_676
C112 H110 3.2938 no .
C112 H114 3.2815 no .
C112 H116 3.3017 no .
C113 H111 2.6441 no .
C113 H115 3.3120 no .
C114 H116 3.2513 no .
C115 H18 3.3559 no 3_676
C115 H113 3.3200 no .
C115 H120 3.3325 no 3_676
C116 H18 2.8436 no 3_676
C116 H39 3.2716 no .
C116 H114 3.2468 no .
C117 H18 2.9411 no 3_676
C117 H19 3.2860 no 3_676
C117 H109 3.3004 no .
C117 H111 3.3471 no .
C117 H113 3.3502 no .
C117 H115 3.3179 no .
C118 H40 3.2094 no 3_676
C118 H48 3.3746 no 3_675
C118 H120 2.6000 no .
C118 H127 2.7605 no .
C119 H40 2.8881 no 3_676
C119 H47 3.3647 no 3_675
C119 H121 3.2823 no .
C119 H127 2.7231 no .
C120 H40 2.9185 no 3_676
C120 H122 3.2872 no .
C121 H40 3.5946 no 3_676
C122 H120 3.2844 no .
C122 H124 2.5835 no .
C123 H47 3.2709 no 3_675
C123 H121 3.2639 no .
C123 H125 3.2096 no .
C123 H127 3.2958 no .
C124 H45 3.4010 no 3_675
C124 H122 2.5803 no .
C124 H126 3.2708 no .
C125 H45 3.5394 no 3_675
C125 H127 3.2661 no .
C126 H25 3.5809 no 3_676
C126 H47 3.3331 no 3_675
C126 H124 3.2773 no .
C127 H47 2.9277 no 3_675
C127 H125 3.2627 no .
C128 H40 3.5651 no 3_676
C128 H47 2.8521 no 3_675
C128 H120 3.3194 no .
C128 H122 3.3335 no .
C128 H124 3.3401 no .
C128 H126 3.2869 no .
H3 H4 2.4780 no .
H3 H22 3.5816 no .
H3 H25 3.2359 no .
H3 H69 3.5525 no 4_665
H3 H70 3.5489 no 4_665
H4 H27 3.1077 no .
H4 H30 3.5733 no .
H4 H60 3.5566 no 4_665
H8 H9 2.4860 no .
H8 H30 3.3061 no .
H8 H45 3.5398 no 4_565
H8 H47 2.8676 no 4_565
H8 H126 3.5163 no 2_645
H9 H32 2.6946 no .
H9 H45 2.9342 no 4_565
H13 H14 2.4804 no .
H13 H35 2.6646 no .
H13 H82 3.3502 no .
H13 H91 3.5278 no 3_675
H13 H92 3.0236 no 3_675
H14 H37 3.0508 no .
H14 H92 2.9832 no 3_675
H18 H19 2.4673 no .
H18 H40 2.7572 no .
H18 H116 3.0150 no 3_676
H19 H22 3.0113 no .
H19 H109 3.2095 no 3_676
H19 H110 3.5902 no 3_676
H22 H23 2.3468 no .
H22 H58 3.0474 no 4_665
H22 H59 3.5862 no 4_665
H23 H43 3.2677 no 1_656
H23 H71 3.2006 no 4_665
H23 H110 2.8863 no 3_676
H24 H25 2.3142 no .
H24 H29 2.7752 no 4_565
H24 H30 2.7099 no 4_565
H24 H61 3.2777 no 1_656
H24 H70 3.3225 no 4_665
H25 H29 2.4919 no 4_565
H25 H30 2.3559 no 4_565
H25 H126 2.8019 no 3_676
H25 H127 3.3795 no 3_676
H27 H28 2.3006 no .
H28 H48 2.9958 no 4_565
H28 H49 3.3860 no 4_565
H28 H66 3.2602 no 4_665
H28 H94 2.8526 no 2_645
H29 H30 2.3317 no .
H29 H127 2.8031 no 2_645
H30 H60 3.5659 no 4_665
H30 H126 3.5560 no 2_645
H32 H33 2.3256 no .
H32 H44 3.4672 no 4_565
H33 H43 3.2647 no 4_565
H33 H44 2.7238 no 4_565
H33 H72 3.1586 no .
H34 H35 2.2961 no .
H34 H50 2.8201 no .
H34 H83 3.3340 no .
H34 H91 3.3842 no 3_675
H35 H91 3.4121 no 3_675
H35 H92 2.8826 no 3_675
H37 H38 2.3252 no .
H37 H92 3.3880 no 3_675
H37 H93 3.4817 no 3_675
H38 H98 3.0354 no .
H39 H39 2.8463 no 3_676
H39 H40 2.3063 no .
H39 H115 3.3974 no .
H39 H115 3.1725 no 3_676
H39 H116 2.4646 no .
H39 H116 3.2037 no 3_676
H40 H116 3.4308 no 3_676
H40 H120 3.0557 no 3_676
H43 H44 2.2973 no .
H43 H71 2.6601 no 4_564
H44 H45 2.3590 no .
H44 H54 2.5061 no 4_564
H44 H55 3.5793 no 4_564
H45 H47 2.4787 no .
H45 H54 3.5780 no 4_564
H45 H124 3.5800 no 3_675
H47 H48 2.2805 no .
H47 H127 3.2722 no 3_675
H48 H49 2.3228 no .
H49 H50 2.2715 no .
H54 H55 2.4111 no .
H55 H56 2.3344 no .
H55 H122 3.5642 no 2_645
H56 H58 2.4631 no .
H58 H59 2.2883 no .
H59 H60 2.3481 no .
H59 H69 3.2932 no 4_564
H60 H61 2.2872 no .
H60 H69 3.0952 no 4_564
H61 H70 2.6973 no 4_564
H61 H72 3.4218 no .
H65 H66 2.3635 no .
H65 H104 3.2752 no 3_575
H65 H105 2.9437 no 3_575
H66 H67 2.3432 no .
H67 H69 2.4544 no .
H69 H70 2.2720 no .
H70 H71 2.3136 no .
H71 H72 2.2823 no .
H76 H77 2.3397 no .
H76 H109 3.2942 no 3_575
H76 H110 2.4509 no 3_575
H77 H78 2.2434 no .
H78 H80 2.4548 no .
H78 H80 3.1767 no 3_575
H78 H81 3.1611 no 3_575
H78 H89 3.5952 no 3_675
H78 H102 2.8826 no .
H78 H103 3.2946 no .
H80 H80 2.6902 no 3_575
H80 H81 2.3054 no .
H80 H102 3.5392 no .
H80 H103 3.5389 no .
H81 H82 2.3230 no .
H82 H83 2.3465 no .
H82 H91 3.5232 no 3_675
H82 H103 3.2829 no 3_575
H83 H104 3.2914 no 3_575
H87 H88 2.2847 no .
H87 H100 3.5873 no 3_675
H87 H114 3.0978 no 3_676
H88 H89 2.2205 no .
H88 H100 3.3461 no 3_675
H89 H91 2.6573 no .
H89 H100 3.5835 no 3_675
H91 H92 2.3219 no .
H92 H93 2.3887 no .
H93 H94 2.3407 no .
H94 H98 3.3261 no .
H94 H99 3.2796 no 3_675
H98 H99 2.3492 no .
H98 H99 2.9304 no 3_675
H99 H100 2.2758 no .
H100 H102 2.5148 no .
H102 H103 2.3042 no .
H103 H104 2.3268 no .
H104 H105 2.3507 no .
H109 H110 2.3024 no .
H110 H111 2.2991 no .
H111 H113 2.4629 no .
H113 H114 2.3924 no .
H114 H115 2.3285 no .
H115 H116 2.2939 no .
H115 H120 2.8336 no 3_676
H120 H121 2.3965 no .
H121 H122 2.2673 no .
H122 H124 2.3952 no .
H124 H125 2.3137 no .
H125 H126 2.3482 no .
H126 H127 2.3267 no .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Cu1 N2 C2 5.4(4) no . . .
N1 Cu1 N2 C5 -172.5(4) no . . .
N2 Cu1 N1 C17 176.5(4) no . . .
N2 Cu1 N1 C20 -2.8(4) no . . .
N1 Cu1 N4 C12 -174.5(4) no . . .
N1 Cu1 N4 C15 -1.0(4) no . . .
N4 Cu1 N1 C17 -5.0(4) no . . .
N4 Cu1 N1 C20 175.7(4) no . . .
N2 Cu1 N3 C7 -8.0(5) no . . .
N2 Cu1 N3 C10 178.1(5) no . . .
N3 Cu1 N2 C2 -177.7(4) no . . .
N3 Cu1 N2 C5 4.4(4) no . . .
N3 Cu1 N4 C12 8.6(5) no . . .
N3 Cu1 N4 C15 -177.9(4) no . . .
N4 Cu1 N3 C7 173.5(5) no . . .
N4 Cu1 N3 C10 -0.4(5) no . . .
Cu5 Cu2 O9 C63 6.2(4) no . . .
O9 Cu2 Cu5 O10 -3.54(17) no . . .
O9 Cu2 Cu5 O12 -91.43(17) no . . .
O9 Cu2 Cu5 O14 176.99(17) no . . .
O9 Cu2 Cu5 O16 84.31(17) no . . .
Cu5 Cu2 O11 C52 0.6(4) no . . .
O11 Cu2 Cu5 O10 85.20(17) no . . .
O11 Cu2 Cu5 O12 -2.69(17) no . . .
O11 Cu2 Cu5 O14 -94.27(17) no . . .
O11 Cu2 Cu5 O16 173.05(17) no . . .
Cu5 Cu2 O13 C41 5.1(4) no . . .
O13 Cu2 Cu5 O10 175.41(15) no . . .
O13 Cu2 Cu5 O12 87.53(15) no . . .
O13 Cu2 Cu5 O14 -4.06(15) no . . .
O13 Cu2 Cu5 O16 -96.73(15) no . . .
Cu5 Cu2 O15 C74 12.5(4) no . . .
O15 Cu2 Cu5 O10 -93.98(18) no . . .
O15 Cu2 Cu5 O12 178.13(18) no . . .
O15 Cu2 Cu5 O14 86.55(18) no . . .
O15 Cu2 Cu5 O16 -6.13(17) no . . .
O9 Cu2 O11 C52 77.1(4) no . . .
O11 Cu2 O9 C63 -84.9(5) no . . .
O9 Cu2 O13 C41 7.7(9) no . . .
O13 Cu2 O9 C63 3.5(9) no . . .
O9 Cu2 O15 C74 -64.0(4) no . . .
O15 Cu2 O9 C63 92.1(5) no . . .
O9 Cu2 N8 C33 50.3(5) no . . .
O9 Cu2 N8 C34 -132.3(4) no . . .
N8 Cu2 O9 C63 -177.5(4) no . . .
O11 Cu2 O13 C41 95.8(4) no . . .
O13 Cu2 O11 C52 -80.3(4) no . . .
O11 Cu2 N8 C33 -39.3(4) no . . .
O11 Cu2 N8 C34 138.1(4) no . . .
N8 Cu2 O11 C52 -179.1(4) no . . .
O13 Cu2 O15 C74 93.4(4) no . . .
O15 Cu2 O13 C41 -80.8(4) no . . .
O13 Cu2 N8 C33 -130.1(4) no . . .
O13 Cu2 N8 C34 47.3(4) no . . .
N8 Cu2 O13 C41 -171.3(4) no . . .
O15 Cu2 N8 C33 139.9(4) no . . .
O15 Cu2 N8 C34 -42.7(4) no . . .
N8 Cu2 O15 C74 -167.8(5) no . . .
Cu4 Cu3 O1 C107 -11.1(4) no . . .
O1 Cu3 Cu4 O2 9.66(15) no . . .
O1 Cu3 Cu4 O4 101.13(15) no . . .
O1 Cu3 Cu4 O6 -170.62(15) no . . .
O1 Cu3 Cu4 O8 -80.36(15) no . . .
Cu4 Cu3 O3 C96 -13.8(4) no . . .
O3 Cu3 Cu4 O2 -82.38(17) no . . .
O3 Cu3 Cu4 O4 9.10(17) no . . .
O3 Cu3 Cu4 O6 97.34(17) no . . .
O3 Cu3 Cu4 O8 -172.39(17) no . . .
Cu4 Cu3 O5 C85 -10.9(3) no . . .
O5 Cu3 Cu4 O2 -170.04(14) no . . .
O5 Cu3 Cu4 O4 -78.56(15) no . . .
O5 Cu3 Cu4 O6 9.68(14) no . . .
O5 Cu3 Cu4 O8 99.94(15) no . . .
Cu4 Cu3 O7 C118 -10.6(4) no . . .
O7 Cu3 Cu4 O2 99.97(17) no . . .
O7 Cu3 Cu4 O4 -168.55(18) no . . .
O7 Cu3 Cu4 O6 -80.31(17) no . . .
O7 Cu3 Cu4 O8 9.96(17) no . . .
O1 Cu3 O3 C96 -99.0(4) no . . .
O3 Cu3 O1 C107 79.6(4) no . . .
O1 Cu3 O7 C118 74.6(5) no . . .
O7 Cu3 O1 C107 -92.1(4) no . . .
O1 Cu3 N7 C28 -170.2(4) no . 2_655 2_655
O1 Cu3 N7 C29 23.6(4) no . 2_655 2_655
N7 Cu3 O1 C107 177.0(4) no 2_655 . .
O3 Cu3 O5 C85 -102.1(4) no . . .
O5 Cu3 O3 C96 66.5(4) no . . .
O3 Cu3 N7 C28 -76.6(4) no . 2_655 2_655
O3 Cu3 N7 C29 117.2(4) no . 2_655 2_655
N7 Cu3 O3 C96 158.6(4) no 2_655 . .
O5 Cu3 O7 C118 -91.1(5) no . . .
O7 Cu3 O5 C85 70.2(4) no . . .
O5 Cu3 N7 C28 11.5(4) no . 2_655 2_655
O5 Cu3 N7 C29 -154.7(4) no . 2_655 2_655
N7 Cu3 O5 C85 161.1(4) no 2_655 . .
O7 Cu3 N7 C28 100.1(4) no . 2_655 2_655
O7 Cu3 N7 C29 -66.2(4) no . 2_655 2_655
N7 Cu3 O7 C118 176.6(5) no 2_655 . .
Cu3 Cu4 O2 C107 -11.8(3) no . . .
Cu3 Cu4 O4 C96 -7.6(4) no . . .
Cu3 Cu4 O6 C85 -12.3(3) no . . .
Cu3 Cu4 O8 C118 -13.2(4) no . . .
O2 Cu4 O4 C96 75.5(5) no . . .
O4 Cu4 O2 C107 -89.1(4) no . . .
O2 Cu4 O8 C118 -96.4(4) no . . .
O8 Cu4 O2 C107 75.0(4) no . . .
O2 Cu4 N5 C38 131.5(4) no . . .
O2 Cu4 N5 C39 -41.7(4) no . . .
N5 Cu4 O2 C107 -178.9(4) no . . .
O4 Cu4 O6 C85 65.1(3) no . . .
O6 Cu4 O4 C96 -95.6(5) no . . .
O4 Cu4 N5 C38 41.5(4) no . . .
O4 Cu4 N5 C39 -131.7(4) no . . .
N5 Cu4 O4 C96 169.7(5) no . . .
O6 Cu4 O8 C118 74.5(4) no . . .
O8 Cu4 O6 C85 -99.1(4) no . . .
O6 Cu4 N5 C38 -46.2(4) no . . .
O6 Cu4 N5 C39 140.6(4) no . . .
N5 Cu4 O6 C85 154.7(3) no . . .
O8 Cu4 N5 C38 -137.7(3) no . . .
O8 Cu4 N5 C39 49.1(4) no . . .
N5 Cu4 O8 C118 169.3(4) no . . .
Cu2 Cu5 O10 C63 2.5(4) no . . .
Cu2 Cu5 O12 C52 6.3(4) no . . .
Cu2 Cu5 O14 C41 4.8(4) no . . .
Cu2 Cu5 O16 C74 2.4(4) no . . .
O10 Cu5 O12 C52 -85.0(5) no . . .
O12 Cu5 O10 C63 79.1(4) no . . .
O10 Cu5 O16 C74 93.6(5) no . . .
O16 Cu5 O10 C63 -78.0(4) no . . .
O10 Cu5 N6 C23 164.2(4) no . 1_454 1_454
O10 Cu5 N6 C24 -14.7(4) no . 1_454 1_454
N6 Cu5 O10 C63 176.9(4) no 1_454 . .
O12 Cu5 O14 C41 -71.7(5) no . . .
O14 Cu5 O12 C52 92.5(5) no . . .
O12 Cu5 O16 C74 13.0(9) no . . .
O16 Cu5 O12 C52 -4.4(10) no . . .
O12 Cu5 N6 C23 -107.3(4) no . 1_454 1_454
O12 Cu5 N6 C24 73.8(4) no . 1_454 1_454
N6 Cu5 O12 C52 -177.7(5) no 1_454 . .
O14 Cu5 O16 C74 -83.6(5) no . . .
O16 Cu5 O14 C41 85.2(5) no . . .
O14 Cu5 N6 C23 -16.6(4) no . 1_454 1_454
O14 Cu5 N6 C24 164.5(4) no . 1_454 1_454
N6 Cu5 O14 C41 -169.6(5) no 1_454 . .
O16 Cu5 N6 C23 75.4(4) no . 1_454 1_454
O16 Cu5 N6 C24 -103.5(4) no . 1_454 1_454
N6 Cu5 O16 C74 -173.9(4) no 1_454 . .
Cu3 O1 C107 O2 5.8(9) no . . .
Cu3 O1 C107 C108 -173.0(3) no . . .
Cu4 O2 C107 O1 7.6(9) no . . .
Cu4 O2 C107 C108 -173.6(3) no . . .
Cu3 O3 C96 O4 12.8(10) no . . .
Cu3 O3 C96 C97 -161.5(4) no . . .
Cu4 O4 C96 O3 -1.1(12) no . . .
Cu4 O4 C96 C97 173.3(4) no . . .
Cu3 O5 C85 O6 5.1(10) no . . .
Cu3 O5 C85 C86 -173.5(3) no . . .
Cu4 O6 C85 O5 8.3(9) no . . .
Cu4 O6 C85 C86 -173.1(4) no . . .
Cu3 O7 C118 O8 3.7(12) no . . .
Cu3 O7 C118 C119 -177.7(4) no . . .
Cu4 O8 C118 O7 10.0(11) no . . .
Cu4 O8 C118 C119 -168.7(4) no . . .
Cu2 O9 C63 O10 -6.7(11) no . . .
Cu2 O9 C63 C64 174.9(4) no . . .
Cu5 O10 C63 O9 1.3(10) no . . .
Cu5 O10 C63 C64 179.6(4) no . . .
Cu2 O11 C52 O12 3.8(12) no . . .
Cu2 O11 C52 C53 -175.0(4) no . . .
Cu5 O12 C52 O11 -8.3(13) no . . .
Cu5 O12 C52 C53 170.5(4) no . . .
Cu2 O13 C41 O14 -3.5(9) no . . .
Cu2 O13 C41 C42 175.6(4) no . . .
Cu5 O14 C41 O13 -2.4(10) no . . .
Cu5 O14 C41 C42 178.5(4) no . . .
Cu2 O15 C74 O16 -14.8(11) no . . .
Cu2 O15 C74 C75 169.0(4) no . . .
Cu5 O16 C74 O15 6.1(11) no . . .
Cu5 O16 C74 C75 -177.6(4) no . . .
Cu1 N1 C17 C16 5.9(9) no . . .
Cu1 N1 C17 C18 -177.5(3) no . . .
Cu1 N1 C20 C1 -2.4(10) no . . .
Cu1 N1 C20 C19 178.5(4) no . . .
C17 N1 C20 C1 178.3(6) no . . .
C17 N1 C20 C19 -0.9(7) no . . .
C20 N1 C17 C16 -174.8(6) no . . .
C20 N1 C17 C18 1.9(7) no . . .
Cu1 N2 C2 C1 -3.3(9) no . . .
Cu1 N2 C2 C3 -179.7(3) no . . .
Cu1 N2 C5 C4 178.4(3) no . . .
Cu1 N2 C5 C6 0.7(10) no . . .
C2 N2 C5 C4 0.1(7) no . . .
C2 N2 C5 C6 -177.6(6) no . . .
C5 N2 C2 C1 175.0(6) no . . .
C5 N2 C2 C3 -1.4(7) no . . .
Cu1 N3 C7 C6 7.1(10) no . . .
Cu1 N3 C7 C8 -172.7(4) no . . .
Cu1 N3 C10 C9 172.6(4) no . . .
Cu1 N3 C10 C11 -4.9(10) no . . .
C7 N3 C10 C9 -2.3(7) no . . .
C7 N3 C10 C11 -179.8(6) no . . .
C10 N3 C7 C6 -178.0(6) no . . .
C10 N3 C7 C8 2.3(7) no . . .
Cu1 N4 C12 C11 -12.6(9) no . . .
Cu1 N4 C12 C13 170.9(4) no . . .
Cu1 N4 C15 C14 -172.2(3) no . . .
Cu1 N4 C15 C16 7.0(9) no . . .
C12 N4 C15 C14 2.4(7) no . . .
C12 N4 C15 C16 -178.4(6) no . . .
C15 N4 C12 C11 172.9(6) no . . .
C15 N4 C12 C13 -3.7(7) no . . .
Cu4 N5 C38 C37 -172.8(5) no . . .
Cu4 N5 C39 C40 173.8(4) no . . .
C38 N5 C39 C40 0.6(10) no . . .
C39 N5 C38 C37 1.1(10) no . . .
Cu5 N6 C23 C22 -179.4(5) no 1_656 . .
Cu5 N6 C24 C25 -179.2(6) no 1_656 . .
C23 N6 C24 C25 1.9(13) no . . .
C24 N6 C23 C22 -0.5(12) no . . .
Cu3 N7 C28 C27 -163.0(5) no 2_645 . .
Cu3 N7 C29 C30 165.5(6) no 2_645 . .
C28 N7 C29 C30 -1.7(13) no . . .
C29 N7 C28 C27 3.8(12) no . . .
Cu2 N8 C33 C32 177.0(4) no . . .
Cu2 N8 C34 C35 -177.1(4) no . . .
C33 N8 C34 C35 0.5(10) no . . .
C34 N8 C33 C32 -0.4(10) no . . .
C2 C1 C20 N1 6.7(11) no . . .
C2 C1 C20 C19 -174.2(6) no . . .
C20 C1 C2 N2 -3.8(11) no . . .
C20 C1 C2 C3 172.2(6) no . . .
C2 C1 C21 C22 100.3(7) no . . .
C2 C1 C21 C25 -83.1(8) no . . .
C21 C1 C2 N2 178.8(6) no . . .
C21 C1 C2 C3 -5.3(10) no . . .
C20 C1 C21 C22 -77.3(8) no . . .
C20 C1 C21 C25 99.3(7) no . . .
C21 C1 C20 N1 -175.9(6) no . . .
C21 C1 C20 C19 3.2(10) no . . .
N2 C2 C3 C4 2.3(8) no . . .
C1 C2 C3 C4 -174.2(6) no . . .
C2 C3 C4 C5 -2.1(8) no . . .
C3 C4 C5 N2 1.2(8) no . . .
C3 C4 C5 C6 179.0(6) no . . .
N2 C5 C6 C7 -4.6(12) no . . .
N2 C5 C6 C26 175.1(6) no . . .
C4 C5 C6 C7 177.9(6) no . . .
C4 C5 C6 C26 -2.3(11) no . . .
C5 C6 C7 N3 0.5(12) no . . .
C5 C6 C7 C8 -179.7(6) no . . .
C5 C6 C26 C27 81.0(8) no . . .
C5 C6 C26 C30 -94.6(7) no . . .
C7 C6 C26 C27 -99.2(7) no . . .
C7 C6 C26 C30 85.2(8) no . . .
C26 C6 C7 N3 -179.2(6) no . . .
C26 C6 C7 C8 0.5(11) no . . .
N3 C7 C8 C9 -1.4(9) no . . .
C6 C7 C8 C9 178.9(7) no . . .
C7 C8 C9 C10 -0.1(9) no . . .
C8 C9 C10 N3 1.6(9) no . . .
C8 C9 C10 C11 179.0(7) no . . .
N3 C10 C11 C12 3.3(12) no . . .
N3 C10 C11 C31 179.2(6) no . . .
C9 C10 C11 C12 -173.8(7) no . . .
C9 C10 C11 C31 2.1(11) no . . .
C10 C11 C12 N4 5.9(12) no . . .
C10 C11 C12 C13 -178.1(6) no . . .
C10 C11 C31 C32 63.4(9) no . . .
C10 C11 C31 C35 -120.2(7) no . . .
C12 C11 C31 C32 -120.4(7) no . . .
C12 C11 C31 C35 56.0(9) no . . .
C31 C11 C12 N4 -170.1(6) no . . .
C31 C11 C12 C13 5.9(10) no . . .
N4 C12 C13 C14 3.7(8) no . . .
C11 C12 C13 C14 -172.8(6) no . . .
C12 C13 C14 C15 -2.1(8) no . . .
C13 C14 C15 N4 -0.1(8) no . . .
C13 C14 C15 C16 -179.3(6) no . . .
N4 C15 C16 C17 -7.6(11) no . . .
N4 C15 C16 C36 170.5(6) no . . .
C14 C15 C16 C17 171.5(6) no . . .
C14 C15 C16 C36 -10.4(10) no . . .
C15 C16 C17 N1 0.9(11) no . . .
C15 C16 C17 C18 -175.2(6) no . . .
C15 C16 C36 C37 -68.9(8) no . . .
C15 C16 C36 C40 111.4(6) no . . .
C17 C16 C36 C37 109.3(6) no . . .
C17 C16 C36 C40 -70.3(8) no . . .
C36 C16 C17 N1 -177.2(5) no . . .
C36 C16 C17 C18 6.6(10) no . . .
N1 C17 C18 C19 -2.3(8) no . . .
C16 C17 C18 C19 174.3(6) no . . .
C17 C18 C19 C20 1.6(8) no . . .
C18 C19 C20 N1 -0.4(8) no . . .
C18 C19 C20 C1 -179.6(6) no . . .
C1 C21 C22 C23 177.5(6) no . . .
C1 C21 C25 C24 -176.3(6) no . . .
C22 C21 C25 C24 0.5(12) no . . .
C25 C21 C22 C23 0.8(12) no . . .
C21 C22 C23 N6 -0.9(13) no . . .
N6 C24 C25 C21 -1.9(16) no . . .
C6 C26 C27 C28 -179.3(6) no . . .
C6 C26 C30 C29 -178.8(6) no . . .
C27 C26 C30 C29 5.4(12) no . . .
C30 C26 C27 C28 -3.6(11) no . . .
C26 C27 C28 N7 -1.1(13) no . . .
N7 C29 C30 C26 -2.9(15) no . . .
C11 C31 C32 C33 178.8(5) no . . .
C11 C31 C35 C34 -178.8(6) no . . .
C32 C31 C35 C34 -2.2(10) no . . .
C35 C31 C32 C33 2.2(10) no . . .
C31 C32 C33 N8 -1.0(11) no . . .
N8 C34 C35 C31 0.9(11) no . . .
C16 C36 C37 C38 -179.5(5) no . . .
C16 C36 C40 C39 -179.0(5) no . . .
C37 C36 C40 C39 1.3(9) no . . .
C40 C36 C37 C38 0.2(9) no . . .
C36 C37 C38 N5 -1.5(11) no . . .
N5 C39 C40 C36 -1.8(10) no . . .
O13 C41 C42 C43 135.2(6) no . . .
O13 C41 C42 C51 -47.3(10) no . . .
O14 C41 C42 C43 -45.7(9) no . . .
O14 C41 C42 C51 131.8(7) no . . .
C41 C42 C43 C44 178.0(6) no . . .
C41 C42 C51 C46 -176.3(6) no . . .
C41 C42 C51 C50 -1.8(11) no . . .
C43 C42 C51 C46 1.1(10) no . . .
C43 C42 C51 C50 175.7(6) no . . .
C51 C42 C43 C44 0.5(11) no . . .
C42 C43 C44 C45 -1.3(12) no . . .
C43 C44 C45 C46 0.3(13) no . . .
C44 C45 C46 C47 -177.0(7) no . . .
C44 C45 C46 C51 1.3(12) no . . .
C45 C46 C47 C48 179.5(8) no . . .
C45 C46 C51 C42 -2.0(10) no . . .
C45 C46 C51 C50 -177.1(7) no . . .
C47 C46 C51 C42 176.4(7) no . . .
C47 C46 C51 C50 1.3(10) no . . .
C51 C46 C47 C48 1.1(12) no . . .
C46 C47 C48 C49 -1.4(15) no . . .
C47 C48 C49 C50 -0.9(15) no . . .
C48 C49 C50 C51 3.4(14) no . . .
C49 C50 C51 C42 -178.2(7) no . . .
C49 C50 C51 C46 -3.5(11) no . . .
O11 C52 C53 C54 -42.1(11) no . . .
O11 C52 C53 C62 138.8(8) no . . .
O12 C52 C53 C54 139.0(8) no . . .
O12 C52 C53 C62 -40.1(13) no . . .
C52 C53 C54 C55 -177.7(9) no . . .
C52 C53 C62 C57 176.1(7) no . . .
C52 C53 C62 C61 -6.8(14) no . . .
C54 C53 C62 C57 -3.0(14) no . . .
C54 C53 C62 C61 174.2(10) no . . .
C62 C53 C54 C55 1.5(17) no . . .
C53 C54 C55 C56 1(2) no . . .
C54 C55 C56 C57 -1(2) no . . .
C55 C56 C57 C58 -179.2(13) no . . .
C55 C56 C57 C62 -0(2) no . . .
C56 C57 C58 C59 179.3(12) no . . .
C56 C57 C62 C53 2.4(16) no . . .
C56 C57 C62 C61 -175.0(11) no . . .
C58 C57 C62 C53 -178.7(10) no . . .
C58 C57 C62 C61 3.9(16) no . . .
C62 C57 C58 C59 0.5(19) no . . .
C57 C58 C59 C60 -5(2) no . . .
C58 C59 C60 C61 5(2) no . . .
C59 C60 C61 C62 -0.3(18) no . . .
C60 C61 C62 C53 178.9(9) no . . .
C60 C61 C62 C57 -3.9(14) no . . .
O9 C63 C64 C65 131.0(7) no . . .
O9 C63 C64 C73 -47.0(9) no . . .
O10 C63 C64 C65 -47.5(9) no . . .
O10 C63 C64 C73 134.5(7) no . . .
C63 C64 C65 C66 -173.5(6) no . . .
C63 C64 C73 C68 174.2(6) no . . .
C63 C64 C73 C72 -8.1(11) no . . .
C65 C64 C73 C68 -3.7(10) no . . .
C65 C64 C73 C72 174.0(6) no . . .
C73 C64 C65 C66 4.5(11) no . . .
C64 C65 C66 C67 -1.5(12) no . . .
C65 C66 C67 C68 -2.1(14) no . . .
C66 C67 C68 C69 -179.4(8) no . . .
C66 C67 C68 C73 2.9(13) no . . .
C67 C68 C69 C70 178.0(8) no . . .
C67 C68 C73 C64 -0.1(11) no . . .
C67 C68 C73 C72 -177.9(7) no . . .
C69 C68 C73 C64 -177.8(7) no . . .
C69 C68 C73 C72 4.3(11) no . . .
C73 C68 C69 C70 -4.2(13) no . . .
C68 C69 C70 C71 2.0(15) no . . .
C69 C70 C71 C72 0.2(15) no . . .
C70 C71 C72 C73 0.2(13) no . . .
C71 C72 C73 C64 179.9(7) no . . .
C71 C72 C73 C68 -2.4(11) no . . .
O15 C74 C75 C76 147.4(7) no . . .
O15 C74 C75 C84 -31.8(11) no . . .
O16 C74 C75 C76 -29.1(11) no . . .
O16 C74 C75 C84 151.8(7) no . . .
C74 C75 C76 C77 -178.8(7) no . . .
C74 C75 C84 C79 177.8(7) no . . .
C74 C75 C84 C83 -3.4(15) no . . .
C76 C75 C84 C79 -1.3(14) no . . .
C76 C75 C84 C83 177.5(9) no . . .
C84 C75 C76 C77 0.3(14) no . . .
C75 C76 C77 C78 2.5(18) no . . .
C76 C77 C78 C79 -4(2) no . . .
C77 C78 C79 C80 -178.2(13) no . . .
C77 C78 C79 C84 3(2) no . . .
C78 C79 C80 C81 -178.3(11) no . . .
C78 C79 C84 C75 -0.3(16) no . . .
C78 C79 C84 C83 -179.2(10) no . . .
C80 C79 C84 C75 -178.9(9) no . . .
C80 C79 C84 C83 2.3(17) no . . .
C84 C79 C80 C81 0.2(17) no . . .
C79 C80 C81 C82 -4.5(16) no . . .
C80 C81 C82 C83 6.4(17) no . . .
C81 C82 C83 C84 -3.7(16) no . . .
C82 C83 C84 C75 -179.3(9) no . . .
C82 C83 C84 C79 -0.5(15) no . . .
O5 C85 C86 C87 137.9(6) no . . .
O5 C85 C86 C95 -35.1(10) no . . .
O6 C85 C86 C87 -40.8(10) no . . .
O6 C85 C86 C95 146.3(6) no . . .
C85 C86 C87 C88 -174.4(7) no . . .
C85 C86 C95 C90 173.8(7) no . . .
C85 C86 C95 C94 -11.6(15) no . . .
C87 C86 C95 C90 0.6(14) no . . .
C87 C86 C95 C94 175.2(9) no . . .
C95 C86 C87 C88 -0.9(14) no . . .
C86 C87 C88 C89 3(2) no . . .
C87 C88 C89 C90 -5(3) no . . .
C88 C89 C90 C91 -174.6(16) no . . .
C88 C89 C90 C95 5(2) no . . .
C89 C90 C91 C92 178.0(13) no . . .
C89 C90 C95 C86 -2.4(17) no . . .
C89 C90 C95 C94 -177.2(11) no . . .
C91 C90 C95 C86 177.1(10) no . . .
C91 C90 C95 C94 2.3(16) no . . .
C95 C90 C91 C92 -1.4(16) no . . .
C90 C91 C92 C93 -0.8(17) no . . .
C91 C92 C93 C94 1.9(15) no . . .
C92 C93 C94 C95 -0.8(16) no . . .
C93 C94 C95 C86 -176.0(10) no . . .
C93 C94 C95 C90 -1.3(17) no . . .
O3 C96 C97 C98 135.4(7) no . . .
O3 C96 C97 C106 -43.3(11) no . . .
O4 C96 C97 C98 -39.4(10) no . . .
O4 C96 C97 C106 141.9(7) no . . .
C96 C97 C98 C99 -179.0(7) no . . .
C96 C97 C106 C101 -179.7(7) no . . .
C96 C97 C106 C105 -1.7(14) no . . .
C98 C97 C106 C101 1.6(13) no . . .
C98 C97 C106 C105 179.6(8) no . . .
C106 C97 C98 C99 -0.3(13) no . . .
C97 C98 C99 C100 -0.1(17) no . . .
C98 C99 C100 C101 -1(2) no . . .
C99 C100 C101 C102 -177.4(11) no . . .
C99 C100 C101 C106 2.3(19) no . . .
C100 C101 C102 C103 -179.1(10) no . . .
C100 C101 C106 C97 -2.6(15) no . . .
C100 C101 C106 C105 179.4(10) no . . .
C102 C101 C106 C97 177.1(9) no . . .
C102 C101 C106 C105 -0.9(15) no . . .
C106 C101 C102 C103 1.2(15) no . . .
C101 C102 C103 C104 0.9(16) no . . .
C102 C103 C104 C105 -3.3(16) no . . .
C103 C104 C105 C106 3.5(15) no . . .
C104 C105 C106 C97 -179.3(9) no . . .
C104 C105 C106 C101 -1.4(15) no . . .
O1 C107 C108 C109 28.0(9) no . . .
O1 C107 C108 C117 -150.6(6) no . . .
O2 C107 C108 C109 -150.9(5) no . . .
O2 C107 C108 C117 30.6(9) no . . .
C107 C108 C109 C110 -178.6(6) no . . .
C107 C108 C117 C112 179.1(6) no . . .
C107 C108 C117 C116 1.6(11) no . . .
C109 C108 C117 C112 0.6(10) no . . .
C109 C108 C117 C116 -176.9(6) no . . .
C117 C108 C109 C110 0.0(10) no . . .
C108 C109 C110 C111 -1.6(14) no . . .
C109 C110 C111 C112 2.4(16) no . . .
C110 C111 C112 C113 177.6(9) no . . .
C110 C111 C112 C117 -1.7(16) no . . .
C111 C112 C113 C114 -179.7(10) no . . .
C111 C112 C117 C108 0.2(13) no . . .
C111 C112 C117 C116 177.9(8) no . . .
C113 C112 C117 C108 -179.1(10) no . . .
C113 C112 C117 C116 -1.4(15) no . . .
C117 C112 C113 C114 -0.3(18) no . . .
C112 C113 C114 C115 3(2) no . . .
C113 C114 C115 C116 -2.9(18) no . . .
C114 C115 C116 C117 1.0(14) no . . .
C115 C116 C117 C108 178.7(7) no . . .
C115 C116 C117 C112 1.1(11) no . . .
O7 C118 C119 C120 -145.4(7) no . . .
O7 C118 C119 C128 31.7(12) no . . .
O8 C118 C119 C120 33.3(12) no . . .
O8 C118 C119 C128 -149.5(8) no . . .
C118 C119 C120 C121 178.5(8) no . . .
C118 C119 C128 C123 -176.0(8) no . . .
C118 C119 C128 C127 4.0(15) no . . .
C120 C119 C128 C123 1.0(14) no . . .
C120 C119 C128 C127 -179.0(9) no . . .
C128 C119 C120 C121 1.4(15) no . . .
C119 C120 C121 C122 -4.5(18) no . . .
C120 C121 C122 C123 5(2) no . . .
C121 C122 C123 C124 178.7(13) no . . .
C121 C122 C123 C128 -2(2) no . . .
C122 C123 C124 C125 176.4(13) no . . .
C122 C123 C128 C119 -0.6(17) no . . .
C122 C123 C128 C127 179.4(11) no . . .
C124 C123 C128 C119 178.3(12) no . . .
C124 C123 C128 C127 -1.7(18) no . . .
C128 C123 C124 C125 -2(2) no . . .
C123 C124 C125 C126 5(3) no . . .
C124 C125 C126 C127 -4(3) no . . .
C125 C126 C127 C128 -1(2) no . . .
C126 C127 C128 C119 -176.7(11) no . . .
C126 C127 C128 C123 3.3(17) no . . .
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 -0.054 -0.028 0.473 4370 1712 ' '
2 0.059 0.208 0.479 7 0 ' '
3 0.059 0.292 0.979 7 0 ' '
4 0.940 0.708 0.021 6 0 ' '
5 0.940 0.792 0.521 6 0 ' '
