#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:12:53 +0300 (Fri, 06 May 2016) $
#$Revision: 182600 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/87/7118793.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_7118793
loop_
_publ_author_name
'Zhao, Chao-Wei'
'Ma, Jian-Ping'
'Liu, Qi-Kui'
'Wang, Xue-Ru'
'Liu, Yi'
'Yang, Jing'
'Yang, Jia-Shi'
'Dong, Yu-Bin'
_publ_section_title
;
 An in situ self-assembled Cu4I4-MOF-based mixed matrix membrane: a highly
 sensitive and selective naked-eye sensor for gaseous HCl.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5238
_journal_page_last               5241
_journal_paper_doi               10.1039/c6cc00189k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C33 H26.5 Cu4 I4 N9 O3'
_chemical_formula_weight         1358.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-19 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.876(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4538(5)
_cell_length_b                   32.5779(7)
_cell_length_c                   22.6155(6)
_cell_measurement_reflns_used    17979
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.9590
_cell_measurement_theta_min      3.6910
_cell_volume                     13914.6(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51702
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  2.0000
_diffrn_standards_number         54401
_exptl_absorpt_coefficient_mu    15.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5116
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.1900
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         6.023
_refine_diff_density_min         -9.167
_refine_diff_density_rms         0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         24785
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1897P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2755
_reflns_number_gt                18363
_reflns_number_total             24785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00189k2.cif
_cod_data_source_block           exp_1091
_cod_depositor_comments          'Adding full bibliography for 7118793.cif.'
_cod_original_formula_sum        'C33 H26.50 Cu4 I4 N9 O3'
_cod_database_code               7118793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0266(6) 0.0516(3) 0.5196(5) 0.0131(14) Uani 1 1 d U
H1 H -0.0066 0.0696 0.4969 0.016 Uiso 1 1 calc R
C2 C 0.0746(6) 0.0355(3) 0.4921(5) 0.0121(12) Uani 1 1 d U
H2 H 0.0733 0.0415 0.4516 0.015 Uiso 1 1 calc R
C3 C 0.1275(6) 0.0090(3) 0.5272(4) 0.0104(11) Uani 1 1 d U
H3 H 0.1629 -0.0022 0.5109 0.013 Uiso 1 1 calc R
C4 C 0.1238(5) 0.0005(3) 0.5866(4) 0.0078(11) Uani 1 1 d U
C5 C 0.0703(5) 0.0185(3) 0.6094(4) 0.0080(13) Uani 1 1 d U
H5 H 0.0680 0.0123 0.6490 0.010 Uiso 1 1 calc R
C6 C 0.1749(5) -0.0258(3) 0.6265(4) 0.0062(13) Uani 1 1 d U
C7 C 0.2679(6) -0.0633(3) 0.6516(5) 0.0159(14) Uani 1 1 d U
C8 C 0.3293(6) -0.0859(3) 0.6419(5) 0.0176(11) Uani 1 1 d U
C9 C 0.3941(7) -0.0638(4) 0.6483(6) 0.0227(11) Uani 1 1 d U
C10 C 0.4519(7) -0.0852(4) 0.6359(6) 0.0248(11) Uani 1 1 d U
C11 C 0.4464(7) -0.1274(4) 0.6178(6) 0.0240(11) Uani 1 1 d U
C12 C 0.3825(6) -0.1462(3) 0.6125(6) 0.0196(11) Uani 1 1 d U
C13 C 0.3244(6) -0.1267(3) 0.6246(5) 0.0166(10) Uani 1 1 d U
C14 C 0.3974(7) -0.0191(4) 0.6651(6) 0.0264(14) Uani 1 1 d U
H14 H 0.3744 0.0020 0.6403 0.032 Uiso 1 1 calc R
C15 C 0.4422(8) -0.0140(4) 0.7264(7) 0.035(2) Uani 1 1 d U
H15A H 0.4146 -0.0184 0.7557 0.053 Uiso 1 1 calc R
H15B H 0.4614 0.0133 0.7309 0.053 Uiso 1 1 calc R
H15C H 0.4802 -0.0336 0.7329 0.053 Uiso 1 1 calc R
C16 C 0.2559(6) -0.1513(3) 0.6205(5) 0.0149(13) Uani 1 1 d U
H16A H 0.2164 -0.1324 0.6160 0.018 Uiso 1 1 calc R
H16B H 0.2472 -0.1685 0.5844 0.018 Uiso 1 1 calc R
C17 C 0.2590(6) -0.1776(3) 0.6749(5) 0.0142(17) Uani 1 1 d U
H17A H 0.2969 -0.1971 0.6788 0.021 Uiso 1 1 calc R
H17B H 0.2150 -0.1920 0.6704 0.021 Uiso 1 1 calc R
H17C H 0.2672 -0.1607 0.7107 0.021 Uiso 1 1 calc R
C18 C 0.5089(7) -0.1493(4) 0.6012(6) 0.0276(14) Uani 1 1 d U
H18A H 0.5403 -0.1293 0.5896 0.033 Uiso 1 1 calc R
H18B H 0.4919 -0.1676 0.5671 0.033 Uiso 1 1 calc R
C19 C 0.5491(8) -0.1739(4) 0.6574(7) 0.037(2) Uani 1 1 d U
H19A H 0.5693 -0.1553 0.6898 0.055 Uiso 1 1 calc R
H19B H 0.5861 -0.1896 0.6468 0.055 Uiso 1 1 calc R
H19C H 0.5168 -0.1920 0.6704 0.055 Uiso 1 1 calc R
C20 C 0.5169(7) -0.0645(4) 0.6370(6) 0.0263(15) Uani 1 1 d U
C21 C 0.5886(8) -0.0202(4) 0.6162(10) 0.052(2) Uani 1 1 d U
C22 C 0.6127(8) 0.0150(4) 0.5902(10) 0.052(2) Uani 1 1 d U
C23 C 0.5668(8) 0.0410(4) 0.5516(9) 0.053(2) Uani 1 1 d U
H23 H 0.5184 0.0359 0.5427 0.063 Uiso 1 1 calc R
C24 C 0.5919(8) 0.0743(4) 0.5262(10) 0.053(2) Uani 1 1 d U
H24 H 0.5616 0.0919 0.4997 0.064 Uiso 1 1 calc R
C25 C 0.6640(8) 0.0806(4) 0.5417(9) 0.053(3) Uani 1 1 d U
H25 H 0.6819 0.1027 0.5239 0.063 Uiso 1 1 calc R
C26 C 0.6833(8) 0.0257(4) 0.6036(10) 0.051(2) Uani 1 1 d U
H26 H 0.7145 0.0091 0.6312 0.061 Uiso 1 1 calc R
C27 C 0.3744(6) -0.1878(3) 0.5859(6) 0.0185(14) Uani 1 1 d U
C28 C 0.3478(6) -0.2304(3) 0.5124(5) 0.0157(15) Uani 1 1 d U
C29 C 0.3222(6) -0.2461(3) 0.4496(5) 0.0168(12) Uani 1 1 d U
C30 C 0.2973(6) -0.2188(4) 0.4016(5) 0.0197(13) Uani 1 1 d U
H30 H 0.2957 -0.1906 0.4080 0.024 Uiso 1 1 calc R
C31 C 0.2750(7) -0.2357(4) 0.3438(5) 0.0215(14) Uani 1 1 d U
H31 H 0.2591 -0.2188 0.3102 0.026 Uiso 1 1 calc R
C32 C 0.2763(7) -0.2789(4) 0.3360(5) 0.0228(16) Uani 1 1 d U
H32 H 0.2595 -0.2903 0.2975 0.027 Uiso 1 1 calc R
C33 C 0.3239(6) -0.2870(3) 0.4387(5) 0.0164(14) Uani 1 1 d U
H33 H 0.3414 -0.3044 0.4715 0.020 Uiso 1 1 calc R
C34 C 0.1816(8) -0.0311(5) 0.9903(6) 0.0323(18) Uani 1 1 d U
H34 H 0.2191 -0.0447 1.0160 0.039 Uiso 1 1 calc R
C35 C 0.1362(7) -0.0060(4) 1.0172(6) 0.0314(16) Uani 1 1 d U
H35 H 0.1435 -0.0038 1.0593 0.038 Uiso 1 1 calc R
C36 C 0.0831(7) 0.0140(4) 0.9799(6) 0.0298(15) Uani 1 1 d U
H36 H 0.0549 0.0315 0.9964 0.036 Uiso 1 1 calc R
C37 C 0.0691(7) 0.0095(4) 0.9174(6) 0.0276(14) Uani 1 1 d U
C38 C 0.1174(7) -0.0161(4) 0.8947(6) 0.0258(17) Uani 1 1 d U
H38 H 0.1091 -0.0190 0.8526 0.031 Uiso 1 1 calc R
C39 C 0.0105(7) 0.0273(4) 0.8736(6) 0.0266(17) Uani 1 1 d U
C40 C -0.0803(6) 0.0641(3) 0.8509(5) 0.0112(13) Uani 1 1 d U
C41 C -0.1438(6) 0.0866(3) 0.8585(5) 0.0117(10) Uani 1 1 d U
C42 C -0.1349(6) 0.1277(3) 0.8802(5) 0.0123(10) Uani 1 1 d U
C43 C -0.1949(6) 0.1489(3) 0.8851(5) 0.0133(10) Uani 1 1 d U
C44 C -0.2622(6) 0.1321(3) 0.8713(5) 0.0142(10) Uani 1 1 d U
C45 C -0.2699(6) 0.0904(3) 0.8510(5) 0.0132(10) Uani 1 1 d U
C46 C -0.2097(6) 0.0679(3) 0.8457(5) 0.0122(10) Uani 1 1 d U
C47 C -0.2162(6) 0.0232(3) 0.8254(5) 0.0139(13) Uani 1 1 d U
H47A H -0.1693 0.0120 0.8282 0.017 Uiso 1 1 calc R
H47B H -0.2382 0.0075 0.8524 0.017 Uiso 1 1 calc R
C48 C -0.2599(7) 0.0190(4) 0.7608(5) 0.025(2) Uani 1 1 d U
H48A H -0.3053 0.0315 0.7574 0.038 Uiso 1 1 calc R
H48B H -0.2660 -0.0095 0.7503 0.038 Uiso 1 1 calc R
H48C H -0.2360 0.0325 0.7336 0.038 Uiso 1 1 calc R
C49 C -0.3252(6) 0.1584(3) 0.8743(5) 0.0184(13) Uani 1 1 d U
H49A H -0.3629 0.1411 0.8815 0.022 Uiso 1 1 calc R
H49B H -0.3119 0.1774 0.9082 0.022 Uiso 1 1 calc R
C50 C -0.3520(7) 0.1823(4) 0.8164(6) 0.027(2) Uani 1 1 d U
H50A H -0.3153 0.2001 0.8097 0.040 Uiso 1 1 calc R
H50B H -0.3922 0.1985 0.8197 0.040 Uiso 1 1 calc R
H50C H -0.3657 0.1636 0.7828 0.040 Uiso 1 1 calc R
C51 C -0.0640(6) 0.1475(3) 0.8935(5) 0.0145(13) Uani 1 1 d U
H51A H -0.0281 0.1262 0.9014 0.017 Uiso 1 1 calc R
H51B H -0.0582 0.1637 0.9303 0.017 Uiso 1 1 calc R
C52 C -0.0512(6) 0.1752(4) 0.8425(5) 0.0190(19) Uani 1 1 d U
H52A H -0.0578 0.1596 0.8055 0.029 Uiso 1 1 calc R
H52B H -0.0037 0.1856 0.8536 0.029 Uiso 1 1 calc R
H52C H -0.0841 0.1976 0.8364 0.029 Uiso 1 1 calc R
C53 C -0.3381(6) 0.0703(3) 0.8442(5) 0.0151(14) Uani 1 1 d U
C54 C -0.4100(6) 0.0294(4) 0.8709(5) 0.0160(15) Uani 1 1 d U
C55 C -0.4336(6) -0.0004(4) 0.9097(5) 0.0166(12) Uani 1 1 d U
C56 C -0.3916(6) -0.0131(4) 0.9650(5) 0.0187(13) Uani 1 1 d U
H56 H -0.3463 -0.0023 0.9789 0.022 Uiso 1 1 calc R
C57 C -0.4171(6) -0.0422(4) 1.0000(5) 0.0198(14) Uani 1 1 d U
H57 H -0.3890 -0.0523 1.0363 0.024 Uiso 1 1 calc R
C58 C -0.4864(6) -0.0552(4) 0.9777(5) 0.0192(16) Uani 1 1 d U
H58 H -0.5053 -0.0736 1.0009 0.023 Uiso 1 1 calc R
C59 C -0.5030(6) -0.0158(3) 0.8920(5) 0.0153(14) Uani 1 1 d U
H59 H -0.5325 -0.0065 0.8559 0.018 Uiso 1 1 calc R
C60 C -0.1872(6) 0.1900(3) 0.9136(5) 0.0132(13) Uani 1 1 d U
C61 C -0.1607(6) 0.2298(4) 0.9907(5) 0.0184(15) Uani 1 1 d U
C62 C -0.1367(6) 0.2422(4) 1.0540(5) 0.0198(13) Uani 1 1 d U
C63 C -0.1309(6) 0.2838(4) 1.0671(5) 0.0186(15) Uani 1 1 d U
H63 H -0.1452 0.3020 1.0348 0.022 Uiso 1 1 calc R
C64 C -0.0879(7) 0.2723(4) 1.1692(6) 0.0259(17) Uani 1 1 d U
H64 H -0.0725 0.2823 1.2087 0.031 Uiso 1 1 calc R
C65 C -0.0912(7) 0.2302(4) 1.1598(6) 0.0251(15) Uani 1 1 d U
H65 H -0.0757 0.2123 1.1922 0.030 Uiso 1 1 calc R
C66 C -0.1178(7) 0.2155(4) 1.1017(5) 0.0232(13) Uani 1 1 d U
H66 H -0.1228 0.1873 1.0949 0.028 Uiso 1 1 calc R
Cu1 Cu 0.27826(8) -0.07727(5) 0.78633(6) 0.0100(3) Uani 1 1 d U
Cu2 Cu 0.24100(8) -0.06615(5) 0.89086(7) 0.0115(3) Uani 1 1 d .
Cu3 Cu 0.37437(8) -0.06651(5) 0.89031(7) 0.0103(3) Uani 1 1 d .
Cu4 Cu 0.30147(9) -0.13510(5) 0.87068(7) 0.0130(3) Uani 1 1 d U
Cu5 Cu -0.05241(8) 0.06919(5) 0.61357(6) 0.0101(3) Uani 1 1 d .
Cu6 Cu -0.08977(9) 0.07956(5) 0.71656(7) 0.0157(4) Uani 1 1 d U
Cu7 Cu -0.10540(8) 0.13936(4) 0.63692(7) 0.0113(3) Uani 1 1 d U
Cu8 Cu -0.18774(8) 0.07356(5) 0.61363(8) 0.0169(4) Uani 1 1 d .
I1 I 0.39780(4) -0.12027(2) 0.80645(3) 0.01255(17) Uani 1 1 d .
I2 I 0.29543(4) -0.002674(19) 0.84088(3) 0.01469(18) Uani 1 1 d .
I3 I 0.16788(4) -0.11895(2) 0.81029(3) 0.0239(2) Uani 1 1 d .
I4 I 0.33424(3) -0.102340(18) 0.98238(3) 0.00817(17) Uani 1 1 d .
I5 I -0.14379(4) 0.107032(19) 0.52308(3) 0.01161(17) Uani 1 1 d .
I6 I 0.02503(4) 0.11977(2) 0.69779(3) 0.01593(16) Uani 1 1 d .
I7 I -0.11608(4) 0.00664(2) 0.65669(3) 0.01663(18) Uani 1 1 d .
I8 I -0.20371(4) 0.12728(2) 0.70050(3) 0.01593(16) Uani 1 1 d .
N1 N 0.0227(4) 0.0438(2) 0.5770(3) 0.0047(16) Uani 1 1 d U
N2 N 0.1818(5) -0.0352(3) 0.6830(4) 0.0118(18) Uani 1 1 d U
N3 N 0.2409(5) -0.0598(3) 0.6981(4) 0.0146(19) Uani 1 1 d U
N4 N 0.3020(5) -0.3032(3) 0.3843(4) 0.016(2) Uani 1 1 d U
N5 N 0.3744(5) -0.2524(3) 0.5597(5) 0.024(2) Uani 1 1 d U
N6 N 0.3931(6) -0.2239(4) 0.6090(5) 0.029(2) Uani 1 1 d U
N7 N 0.7102(6) 0.0569(4) 0.5810(5) 0.032(3) Uani 1 1 d U
N8 N 0.6271(8) -0.0434(5) 0.6567(7) 0.053(4) Uani 1 1 d U
N9 N 0.5806(7) -0.0720(4) 0.6736(9) 0.062(5) Uani 1 1 d .
N10 N 0.1722(6) -0.0359(4) 0.9282(5) 0.028(2) Uani 1 1 d U
N11 N 0.0045(4) 0.0353(3) 0.8180(4) 0.0090(17) Uani 1 1 d U
N12 N -0.0550(4) 0.0603(3) 0.8031(4) 0.0088(17) Uani 1 1 d U
N13 N -0.5277(5) -0.0427(3) 0.9245(4) 0.0136(19) Uani 1 1 d U
N14 N -0.4456(6) 0.0504(5) 0.8282(7) 0.062(5) Uani 1 1 d .
N15 N -0.3988(7) 0.0781(4) 0.8104(6) 0.043(3) Uani 1 1 d U
N16 N -0.1065(5) 0.2996(3) 1.1224(4) 0.0106(18) Uani 1 1 d U
N17 N -0.1824(6) 0.2527(3) 0.9432(5) 0.026(2) Uani 1 1 d U
N18 N -0.1974(7) 0.2257(3) 0.8926(5) 0.037(3) Uani 1 1 d .
O1 O 0.2285(3) -0.0426(2) 0.6034(3) 0.0062(13) Uani 1 1 d U
O2 O 0.5196(5) -0.0307(3) 0.6060(6) 0.041(2) Uani 1 1 d U
O3 O 0.3455(5) -0.1899(2) 0.5242(4) 0.0202(18) Uani 1 1 d .
O4 O -0.0392(5) 0.0466(3) 0.8985(4) 0.0257(19) Uani 1 1 d U
O5 O -0.1638(4) 0.1894(2) 0.9774(3) 0.0120(15) Uani 1 1 d U
O6 O -0.3408(4) 0.0416(2) 0.8881(3) 0.0103(14) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 125.5(10) . .
N1 C1 H1 117.2 . .
C2 C1 H1 117.2 . .
C1 C2 C3 117.7(9) . .
C1 C2 H2 121.1 . .
C3 C2 H2 121.1 . .
C4 C3 C2 117.3(9) . .
C4 C3 H3 121.4 . .
C2 C3 H3 121.4 . .
C3 C4 C5 119.3(9) . .
C3 C4 C6 122.1(9) . .
C5 C4 C6 118.6(9) . .
N1 C5 C4 122.9(9) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
N2 C6 O1 111.8(8) . .
N2 C6 C4 130.5(9) . .
O1 C6 C4 117.6(8) . .
N3 C7 O1 110.5(10) . .
N3 C7 C8 132.4(11) . .
O1 C7 C8 117.1(10) . .
C13 C8 C9 120.8(11) . .
C13 C8 C7 121.5(11) . .
C9 C8 C7 117.7(10) . .
C10 C9 C8 117.3(11) . .
C10 C9 C14 122.9(11) . .
C8 C9 C14 119.8(11) . .
C9 C10 C20 120.7(11) . .
C9 C10 C11 121.6(12) . .
C20 C10 C11 117.6(11) . .
C12 C11 C10 117.5(11) . .
C12 C11 C18 121.9(11) . .
C10 C11 C18 120.5(11) . .
C11 C12 C13 123.1(11) . .
C11 C12 C27 117.1(10) . .
C13 C12 C27 119.5(11) . .
C12 C13 C8 119.7(11) . .
C12 C13 C16 119.0(10) . .
C8 C13 C16 121.2(10) . .
C15 C14 C9 109.2(11) . .
C15 C14 H14 125.4 . .
C9 C14 H14 125.4 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C13 112.7(10) . .
C17 C16 H16A 109.0 . .
C13 C16 H16A 109.0 . .
C17 C16 H16B 109.0 . .
C13 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C11 C18 C19 108.3(11) . .
C11 C18 H18A 110.0 . .
C19 C18 H18A 110.0 . .
C11 C18 H18B 110.0 . .
C19 C18 H18B 110.0 . .
H18A C18 H18B 108.4 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O2 C20 N9 109.5(12) . .
O2 C20 C10 122.4(12) . .
N9 C20 C10 127.6(12) . .
N8 C21 O2 111.1(14) . .
N8 C21 C22 125.4(15) . .
O2 C21 C22 123.2(15) . .
C26 C22 C23 116.4(14) . .
C26 C22 C21 121.5(15) . .
C23 C22 C21 122.1(14) . .
C24 C23 C22 120.6(15) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 117.1(16) . .
C23 C24 H24 121.4 . .
C25 C24 H24 121.4 . .
N7 C25 C24 124.0(15) . .
N7 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
N7 C26 C22 125.6(16) . .
N7 C26 H26 117.2 . .
C22 C26 H26 117.2 . .
N6 C27 O3 111.6(10) . .
N6 C27 C12 132.4(12) . .
O3 C27 C12 115.8(10) . .
N5 C28 O3 114.0(10) . .
N5 C28 C29 125.5(11) . .
O3 C28 C29 120.5(10) . .
C33 C29 C30 120.2(11) . .
C33 C29 C28 119.7(10) . .
C30 C29 C28 120.1(10) . .
C31 C30 C29 116.7(11) . .
C31 C30 H30 121.6 . .
C29 C30 H30 121.6 . .
C30 C31 C32 120.1(11) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
N4 C32 C31 119.8(11) . .
N4 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
N4 C33 C29 123.3(11) . .
N4 C33 H33 118.4 . .
C29 C33 H33 118.4 . .
N10 C34 C35 123.3(12) . .
N10 C34 H34 118.4 . .
C35 C34 H34 118.4 . .
C36 C35 C34 117.9(13) . .
C36 C35 H35 121.1 . .
C34 C35 H35 121.1 . .
C35 C36 C37 121.9(13) . .
C35 C36 H36 119.0 . .
C37 C36 H36 119.0 . .
C36 C37 C39 126.2(12) . .
C36 C37 C38 116.2(12) . .
C39 C37 C38 117.6(12) . .
N10 C38 C37 125.7(12) . .
N10 C38 H38 117.2 . .
C37 C38 H38 117.2 . .
N11 C39 O4 114.0(11) . .
N11 C39 C37 129.6(12) . .
O4 C39 C37 114.7(11) . .
N12 C40 O4 111.4(9) . .
N12 C40 C41 129.7(10) . .
O4 C40 C41 118.8(9) . .
C46 C41 C42 121.0(10) . .
C46 C41 C40 120.9(9) . .
C42 C41 C40 118.1(10) . .
C43 C42 C41 117.5(10) . .
C43 C42 C51 122.0(10) . .
C41 C42 C51 120.4(9) . .
C42 C43 C44 123.8(10) . .
C42 C43 C60 119.1(10) . .
C44 C43 C60 116.6(9) . .
C43 C44 C45 118.0(10) . .
C43 C44 C49 119.9(10) . .
C45 C44 C49 122.0(10) . .
C46 C45 C44 119.8(10) . .
C46 C45 C53 120.7(10) . .
C44 C45 C53 119.0(10) . .
C41 C46 C45 119.8(10) . .
C41 C46 C47 119.3(9) . .
C45 C46 C47 120.9(10) . .
C48 C47 C46 111.3(9) . .
C48 C47 H47A 109.4 . .
C46 C47 H47A 109.4 . .
C48 C47 H47B 109.4 . .
C46 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 C44 111.7(9) . .
C50 C49 H49A 109.3 . .
C44 C49 H49A 109.3 . .
C50 C49 H49B 109.3 . .
C44 C49 H49B 109.3 . .
H49A C49 H49B 107.9 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C42 C51 C52 114.4(9) . .
C42 C51 H51A 108.7 . .
C52 C51 H51A 108.7 . .
C42 C51 H51B 108.7 . .
C52 C51 H51B 108.7 . .
H51A C51 H51B 107.6 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N15 C53 O6 112.3(11) . .
N15 C53 C45 131.9(11) . .
O6 C53 C45 115.0(9) . .
N14 C54 O6 112.6(11) . .
N14 C54 C55 129.5(11) . .
O6 C54 C55 117.1(9) . .
C56 C55 C59 118.0(10) . .
C56 C55 C54 122.8(10) . .
C59 C55 C54 119.1(10) . .
C55 C56 C57 120.1(11) . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 116.5(10) . .
C58 C57 H57 121.7 . .
C56 C57 H57 121.7 . .
N13 C58 C57 123.7(10) . .
N13 C58 H58 118.2 . .
C57 C58 H58 118.2 . .
N13 C59 C55 122.4(10) . .
N13 C59 H59 118.8 . .
C55 C59 H59 118.8 . .
N18 C60 O5 112.6(10) . .
N18 C60 C43 133.2(10) . .
O5 C60 C43 114.2(9) . .
N17 C61 O5 113.0(10) . .
N17 C61 C62 128.5(11) . .
O5 C61 C62 118.5(10) . .
C66 C62 C63 117.6(11) . .
C66 C62 C61 124.4(11) . .
C63 C62 C61 118.1(11) . .
N16 C63 C62 124.8(11) . .
N16 C63 H63 117.6 . .
C62 C63 H63 117.6 . .
N16 C64 C65 122.1(11) . .
N16 C64 H64 119.0 . .
C65 C64 H64 119.0 . .
C66 C65 C64 119.0(12) . .
C66 C65 H65 120.5 . .
C64 C65 H65 120.5 . .
C62 C66 C65 119.9(12) . .
C62 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
N3 Cu1 Cu4 150.1(3) . .
N3 Cu1 Cu3 147.4(3) . .
Cu4 Cu1 Cu3 59.48(6) . .
N3 Cu1 Cu2 136.4(3) . .
Cu4 Cu1 Cu2 59.40(6) . .
Cu3 Cu1 Cu2 58.55(5) . .
N3 Cu1 I1 114.1(3) . .
Cu4 Cu1 I1 60.64(5) . .
Cu3 Cu1 I1 61.08(5) . .
Cu2 Cu1 I1 109.47(6) . .
N3 Cu1 I3 102.9(3) . .
Cu4 Cu1 I3 60.23(5) . .
Cu3 Cu1 I3 108.27(6) . .
Cu2 Cu1 I3 59.41(5) . .
I1 Cu1 I3 113.91(6) . .
N3 Cu1 I2 99.9(3) . .
Cu4 Cu1 I2 109.25(6) . .
Cu3 Cu1 I2 59.61(5) . .
Cu2 Cu1 I2 60.19(5) . .
I1 Cu1 I2 112.79(6) . .
I3 Cu1 I2 112.11(6) . .
N10 Cu2 Cu3 140.6(3) . .
N10 Cu2 Cu4 150.0(3) . .
Cu3 Cu2 Cu4 60.38(6) . .
N10 Cu2 I3 107.8(3) . .
Cu3 Cu2 I3 111.40(6) . .
Cu4 Cu2 I3 61.02(5) . .
N10 Cu2 Cu1 142.5(3) . .
Cu3 Cu2 Cu1 60.63(6) . .
Cu4 Cu2 Cu1 59.99(6) . .
I3 Cu2 Cu1 61.13(5) . .
N10 Cu2 I4 106.7(3) . .
Cu3 Cu2 I4 60.61(5) . .
Cu4 Cu2 I4 60.58(5) . .
I3 Cu2 I4 113.41(6) . .
Cu1 Cu2 I4 110.42(6) . .
N10 Cu2 I2 99.7(3) . .
Cu3 Cu2 I2 60.50(5) . .
Cu4 Cu2 I2 110.27(6) . .
I3 Cu2 I2 114.15(6) . .
Cu1 Cu2 I2 60.85(5) . .
I4 Cu2 I2 113.65(6) . .
N13 Cu3 Cu2 147.5(3) 1_655 .
N13 Cu3 Cu4 143.9(3) 1_655 .
Cu2 Cu3 Cu4 60.35(6) . .
N13 Cu3 Cu1 141.8(3) 1_655 .
Cu2 Cu3 Cu1 60.82(6) . .
Cu4 Cu3 Cu1 60.04(6) . .
N13 Cu3 I4 107.1(3) 1_655 .
Cu2 Cu3 I4 61.16(5) . .
Cu4 Cu3 I4 60.75(5) . .
Cu1 Cu3 I4 111.02(6) . .
N13 Cu3 I2 104.8(3) 1_655 .
Cu2 Cu3 I2 61.51(5) . .
Cu4 Cu3 I2 111.06(6) . .
Cu1 Cu3 I2 61.24(5) . .
I4 Cu3 I2 114.99(6) . .
N13 Cu3 I1 102.3(3) 1_655 .
Cu2 Cu3 I1 110.08(6) . .
Cu4 Cu3 I1 60.30(5) . .
Cu1 Cu3 I1 59.56(5) . .
I4 Cu3 I1 113.30(6) . .
I2 Cu3 I1 112.88(6) . .
N4 Cu4 Cu2 143.7(3) 4_556 .
N4 Cu4 Cu3 146.4(3) 4_556 .
Cu2 Cu4 Cu3 59.27(6) . .
N4 Cu4 Cu1 143.9(3) 4_556 .
Cu2 Cu4 Cu1 60.61(6) . .
Cu3 Cu4 Cu1 60.48(6) . .
N4 Cu4 I4 105.1(3) 4_556 .
Cu2 Cu4 I4 60.65(5) . .
Cu3 Cu4 I4 60.28(5) . .
Cu1 Cu4 I4 110.99(6) . .
N4 Cu4 I1 106.3(3) 4_556 .
Cu2 Cu4 I1 109.94(6) . .
Cu3 Cu4 I1 61.20(5) . .
Cu1 Cu4 I1 60.00(5) . .
I4 Cu4 I1 113.66(6) . .
N4 Cu4 I3 103.9(3) 4_556 .
Cu2 Cu4 I3 60.06(5) . .
Cu3 Cu4 I3 109.70(6) . .
Cu1 Cu4 I3 61.01(5) . .
I4 Cu4 I3 112.65(6) . .
I1 Cu4 I3 114.04(6) . .
N1 Cu5 Cu7 143.1(2) . .
N1 Cu5 Cu6 142.9(2) . .
Cu7 Cu5 Cu6 60.08(6) . .
N1 Cu5 Cu8 147.4(2) . .
Cu7 Cu5 Cu8 60.68(6) . .
Cu6 Cu5 Cu8 60.22(6) . .
N1 Cu5 I5 106.8(2) . .
Cu7 Cu5 I5 61.86(5) . .
Cu6 Cu5 I5 110.24(6) . .
Cu8 Cu5 I5 59.59(5) . .
N1 Cu5 I7 106.3(2) . .
Cu7 Cu5 I7 110.59(6) . .
Cu6 Cu5 I7 61.65(5) . .
Cu8 Cu5 I7 59.57(5) . .
I5 Cu5 I7 110.39(6) . .
N1 Cu5 I6 101.7(2) . .
Cu7 Cu5 I6 60.14(5) . .
Cu6 Cu5 I6 61.29(5) . .
Cu8 Cu5 I6 110.87(6) . .
I5 Cu5 I6 114.64(6) . .
I7 Cu5 I6 115.86(5) . .
N12 Cu6 Cu7 148.9(3) . .
N12 Cu6 Cu5 136.4(2) . .
Cu7 Cu6 Cu5 59.78(6) . .
N12 Cu6 Cu8 147.0(3) . .
Cu7 Cu6 Cu8 60.56(6) . .
Cu5 Cu6 Cu8 60.15(6) . .
N12 Cu6 I8 112.9(2) . .
Cu7 Cu6 I8 61.06(5) . .
Cu5 Cu6 I8 110.69(6) . .
Cu8 Cu6 I8 61.37(5) . .
N12 Cu6 I6 101.8(2) . .
Cu7 Cu6 I6 59.80(5) . .
Cu5 Cu6 I6 60.58(5) . .
Cu8 Cu6 I6 110.23(6) . .
I8 Cu6 I6 112.78(6) . .
N12 Cu6 I7 101.1(2) . .
Cu7 Cu6 I7 109.27(7) . .
Cu5 Cu6 I7 60.32(5) . .
Cu8 Cu6 I7 59.11(5) . .
I8 Cu6 I7 113.02(7) . .
I6 Cu6 I7 114.07(6) . .
N16 Cu7 Cu5 145.0(2) 4_565 .
N16 Cu7 Cu6 147.2(3) 4_565 .
Cu5 Cu7 Cu6 60.14(6) . .
N16 Cu7 Cu8 141.5(3) 4_565 .
Cu5 Cu7 Cu8 60.10(6) . .
Cu6 Cu7 Cu8 60.04(6) . .
N16 Cu7 I6 107.0(3) 4_565 .
Cu5 Cu7 I6 61.36(5) . .
Cu6 Cu7 I6 61.74(5) . .
Cu8 Cu7 I6 111.39(6) . .
N16 Cu7 I8 104.6(2) 4_565 .
Cu5 Cu7 I8 110.27(6) . .
Cu6 Cu7 I8 60.19(5) . .
Cu8 Cu7 I8 60.90(5) . .
I6 Cu7 I8 113.69(6) . .
N16 Cu7 I5 103.8(2) 4_565 .
Cu5 Cu7 I5 60.08(5) . .
Cu6 Cu7 I5 108.87(7) . .
Cu8 Cu7 I5 58.83(5) . .
I6 Cu7 I5 114.16(6) . .
I8 Cu7 I5 112.45(6) . .
N7 Cu8 I5 107.5(3) 1_455 .
N7 Cu8 Cu5 151.6(3) 1_455 .
I5 Cu8 Cu5 60.81(5) . .
N7 Cu8 Cu6 141.3(3) 1_455 .
I5 Cu8 Cu6 110.76(7) . .
Cu5 Cu8 Cu6 59.63(6) . .
N7 Cu8 I7 107.4(3) 1_455 .
I5 Cu8 I7 112.73(6) . .
Cu5 Cu8 I7 61.15(5) . .
Cu6 Cu8 I7 62.01(5) . .
N7 Cu8 Cu7 141.6(3) 1_455 .
I5 Cu8 Cu7 61.78(5) . .
Cu5 Cu8 Cu7 59.22(6) . .
Cu6 Cu8 Cu7 59.40(6) . .
I7 Cu8 Cu7 110.69(7) . .
N7 Cu8 I8 99.5(3) 1_455 .
I5 Cu8 I8 114.32(6) . .
Cu5 Cu8 I8 108.91(7) . .
Cu6 Cu8 I8 59.71(5) . .
I7 Cu8 I8 114.09(7) . .
Cu7 Cu8 I8 60.12(5) . .
Cu1 I1 Cu4 59.36(5) . .
Cu1 I1 Cu3 59.35(5) . .
Cu4 I1 Cu3 58.50(5) . .
Cu3 I2 Cu2 57.99(5) . .
Cu3 I2 Cu1 59.14(5) . .
Cu2 I2 Cu1 58.96(5) . .
Cu2 I3 Cu4 58.92(5) . .
Cu2 I3 Cu1 59.46(5) . .
Cu4 I3 Cu1 58.76(5) . .
Cu3 I4 Cu4 58.97(5) . .
Cu3 I4 Cu2 58.23(5) . .
Cu4 I4 Cu2 58.78(5) . .
Cu8 I5 Cu5 59.60(5) . .
Cu8 I5 Cu7 59.39(5) . .
Cu5 I5 Cu7 58.07(5) . .
Cu7 I6 Cu5 58.50(5) . .
Cu7 I6 Cu6 58.46(5) . .
Cu5 I6 Cu6 58.13(5) . .
Cu8 I7 Cu5 59.28(5) . .
Cu8 I7 Cu6 58.89(5) . .
Cu5 I7 Cu6 58.02(5) . .
Cu6 I8 Cu7 58.75(5) . .
Cu6 I8 Cu8 58.92(5) . .
Cu7 I8 Cu8 58.98(5) . .
C5 N1 C1 117.2(8) . .
C5 N1 Cu5 120.5(6) . .
C1 N1 Cu5 122.3(7) . .
C6 N2 N3 105.4(8) . .
C7 N3 N2 109.3(9) . .
C7 N3 Cu1 131.0(8) . .
N2 N3 Cu1 119.1(7) . .
C33 N4 C32 119.8(10) . .
C33 N4 Cu4 121.9(8) . 4
C32 N4 Cu4 118.2(8) . 4
C28 N5 N6 105.2(10) . .
C27 N6 N5 106.3(10) . .
C26 N7 C25 116.2(13) . .
C26 N7 Cu8 121.2(11) . 1_655
C25 N7 Cu8 121.9(10) . 1_655
C21 N8 N9 106.3(14) . .
C20 N9 N8 105.7(13) . .
C38 N10 C34 115.0(11) . .
C38 N10 Cu2 121.8(9) . .
C34 N10 Cu2 123.1(9) . .
C39 N11 N12 103.5(9) . .
C40 N12 N11 108.4(8) . .
C40 N12 Cu6 132.5(7) . .
N11 N12 Cu6 118.9(6) . .
C59 N13 C58 119.2(10) . .
C59 N13 Cu3 118.6(8) . 1_455
C58 N13 Cu3 122.1(7) . 1_455
C54 N14 N15 107.2(11) . .
C53 N15 N14 105.8(12) . .
C63 N16 C64 116.5(10) . .
C63 N16 Cu7 121.6(8) . 4_566
C64 N16 Cu7 121.7(7) . 4_566
C61 N17 N18 106.0(10) . .
C60 N18 N17 106.6(10) . .
C7 O1 C6 103.0(7) . .
C20 O2 C21 106.6(12) . .
C28 O3 C27 102.9(8) . .
C40 O4 C39 102.2(9) . .
C61 O5 C60 101.6(8) . .
C54 O6 C53 101.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(12) .
C1 C2 1.344(15) .
C1 H1 0.9300 .
C2 C3 1.432(14) .
C2 H2 0.9300 .
C3 C4 1.391(13) .
C3 H3 0.9300 .
C4 C5 1.396(14) .
C4 C6 1.451(13) .
C5 N1 1.324(13) .
C5 H5 0.9300 .
C6 N2 1.289(13) .
C6 O1 1.387(12) .
C7 N3 1.288(15) .
C7 O1 1.353(13) .
C7 C8 1.464(16) .
C8 C13 1.382(15) .
C8 C9 1.427(17) .
C9 C10 1.407(17) .
C9 C14 1.503(16) .
C10 C20 1.428(18) .
C10 C11 1.430(16) .
C11 C12 1.365(17) .
C11 C18 1.533(17) .
C12 C13 1.381(16) .
C12 C27 1.475(15) .
C13 C16 1.541(15) .
C14 C15 1.460(19) .
C14 H14 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.490(14) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.547(18) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O2 1.314(16) .
C20 N9 1.337(19) .
C21 N8 1.28(2) .
C21 O2 1.349(17) .
C21 C22 1.42(2) .
C22 C26 1.38(2) .
C22 C23 1.38(2) .
C23 C24 1.37(2) .
C23 H23 0.9300 .
C24 C25 1.38(2) .
C24 H24 0.9300 .
C25 N7 1.346(19) .
C25 H25 0.9300 .
C26 N7 1.303(18) .
C26 H26 0.9300 .
C27 N6 1.303(16) .
C27 O3 1.376(14) .
C28 N5 1.288(15) .
C28 O3 1.350(13) .
C28 C29 1.478(15) .
C29 C33 1.357(15) .
C29 C30 1.398(16) .
C30 C31 1.390(16) .
C30 H30 0.9300 .
C31 C32 1.417(16) .
C31 H31 0.9300 .
C32 N4 1.346(15) .
C32 H32 0.9300 .
C33 N4 1.314(14) .
C33 H33 0.9300 .
C34 N10 1.380(16) .
C34 C35 1.442(19) .
C34 H34 0.9300 .
C35 C36 1.336(19) .
C35 H35 0.9300 .
C36 C37 1.380(17) .
C36 H36 0.9300 .
C37 C39 1.441(18) .
C37 C38 1.442(18) .
C38 N10 1.319(17) .
C38 H38 0.9300 .
C39 N11 1.263(15) .
C39 O4 1.381(15) .
C40 N12 1.295(13) .
C40 O4 1.308(14) .
C40 C41 1.481(14) .
C41 C46 1.386(16) .
C41 C42 1.425(14) .
C42 C43 1.381(15) .
C42 C51 1.487(16) .
C43 C44 1.383(16) .
C43 C60 1.479(14) .
C44 C45 1.428(15) .
C44 C49 1.512(15) .
C45 C46 1.412(15) .
C45 C53 1.454(16) .
C46 C47 1.522(14) .
C47 C48 1.510(15) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.506(15) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 C52 1.530(15) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 N15 1.269(17) .
C53 O6 1.374(12) .
C54 N14 1.250(16) .
C54 O6 1.368(13) .
C54 C55 1.455(14) .
C55 C56 1.383(15) .
C55 C59 1.405(16) .
C56 C57 1.399(16) .
C56 H56 0.9300 .
C57 C58 1.389(16) .
C57 H57 0.9300 .
C58 N13 1.338(14) .
C58 H58 0.9300 .
C59 N13 1.307(14) .
C59 H59 0.9300 .
C60 N18 1.255(15) .
C60 O5 1.404(12) .
C61 N17 1.292(16) .
C61 O5 1.349(13) .
C61 C62 1.453(16) .
C62 C66 1.364(17) .
C62 C63 1.386(16) .
C63 N16 1.331(14) .
C63 H63 0.9300 .
C64 N16 1.364(15) .
C64 C65 1.386(17) .
C64 H64 0.9300 .
C65 C66 1.379(16) .
C65 H65 0.9300 .
C66 H66 0.9300 .
Cu1 N3 2.035(9) .
Cu1 Cu4 2.642(2) .
Cu1 Cu3 2.653(2) .
Cu1 Cu2 2.658(2) .
Cu1 I1 2.6590(16) .
Cu1 I3 2.7030(17) .
Cu1 I2 2.7096(16) .
Cu2 N10 2.005(11) .
Cu2 Cu3 2.597(2) .
Cu2 Cu4 2.626(2) .
Cu2 I3 2.6570(18) .
Cu2 I4 2.6765(16) .
Cu2 I2 2.6922(17) .
Cu3 N13 2.031(9) 1_655
Cu3 Cu4 2.627(2) .
Cu3 I4 2.6621(16) .
Cu3 I2 2.6662(16) .
Cu3 I1 2.6995(17) .
Cu4 N4 2.033(10) 4_556
Cu4 I4 2.6747(16) .
Cu4 I1 2.6760(17) .
Cu4 I3 2.6822(18) .
Cu5 N1 2.019(8) .
Cu5 Cu7 2.613(2) .
Cu5 Cu6 2.623(2) .
Cu5 Cu8 2.637(2) .
Cu5 I5 2.6689(16) .
Cu5 I7 2.6863(16) .
Cu5 I6 2.6901(17) .
Cu6 N12 2.012(9) .
Cu6 Cu7 2.621(2) .
Cu6 Cu8 2.638(2) .
Cu6 I8 2.6602(17) .
Cu6 I6 2.7089(18) .
Cu6 I7 2.7213(19) .
Cu7 N16 2.015(9) 4_565
Cu7 Cu8 2.652(2) .
Cu7 I6 2.6581(17) .
Cu7 I8 2.6831(16) .
Cu7 I5 2.7152(17) .
Cu8 N7 2.020(12) 1_455
Cu8 I5 2.6367(17) .
Cu8 I7 2.6446(17) .
Cu8 I8 2.7040(19) .
N2 N3 1.375(13) .
N4 Cu4 2.033(10) 4
N5 N6 1.430(15) .
N7 Cu8 2.020(12) 1_655
N8 N9 1.414(19) .
N11 N12 1.390(12) .
N13 Cu3 2.031(9) 1_455
N14 N15 1.407(18) .
N16 Cu7 2.015(9) 4_566
N17 N18 1.418(15) .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -2.2(17) . .
C1 C2 C3 C4 2.3(15) . .
C2 C3 C4 C5 -0.9(15) . .
C2 C3 C4 C6 -179.5(9) . .
C3 C4 C5 N1 -0.8(15) . .
C6 C4 C5 N1 177.9(9) . .
C3 C4 C6 N2 176.1(11) . .
C5 C4 C6 N2 -2.5(17) . .
C3 C4 C6 O1 -0.1(15) . .
C5 C4 C6 O1 -178.6(9) . .
N3 C7 C8 C13 85.6(18) . .
O1 C7 C8 C13 -92.0(13) . .
N3 C7 C8 C9 -97.2(16) . .
O1 C7 C8 C9 85.1(14) . .
C13 C8 C9 C10 0.3(19) . .
C7 C8 C9 C10 -176.9(11) . .
C13 C8 C9 C14 177.9(12) . .
C7 C8 C9 C14 0.7(18) . .
C8 C9 C10 C20 175.5(12) . .
C14 C9 C10 C20 -2(2) . .
C8 C9 C10 C11 0.0(19) . .
C14 C9 C10 C11 -177.6(12) . .
C9 C10 C11 C12 0(2) . .
C20 C10 C11 C12 -175.3(12) . .
C9 C10 C11 C18 176.5(12) . .
C20 C10 C11 C18 0.9(19) . .
C10 C11 C12 C13 -1(2) . .
C18 C11 C12 C13 -177.1(12) . .
C10 C11 C12 C27 172.1(11) . .
C18 C11 C12 C27 -4.1(18) . .
C11 C12 C13 C8 1.3(19) . .
C27 C12 C13 C8 -171.6(11) . .
C11 C12 C13 C16 -176.8(11) . .
C27 C12 C13 C16 10.3(17) . .
C9 C8 C13 C12 -0.9(18) . .
C7 C8 C13 C12 176.2(11) . .
C9 C8 C13 C16 177.2(11) . .
C7 C8 C13 C16 -5.8(18) . .
C10 C9 C14 C15 -71.0(17) . .
C8 C9 C14 C15 111.5(14) . .
C12 C13 C16 C17 78.4(14) . .
C8 C13 C16 C17 -99.6(13) . .
C12 C11 C18 C19 -86.0(15) . .
C10 C11 C18 C19 98.0(14) . .
C9 C10 C20 O2 -52(2) . .
C11 C10 C20 O2 123.6(14) . .
C9 C10 C20 N9 118.3(17) . .
C11 C10 C20 N9 -66(2) . .
N8 C21 C22 C26 5(3) . .
O2 C21 C22 C26 177.3(18) . .
N8 C21 C22 C23 -173(2) . .
O2 C21 C22 C23 -1(3) . .
C26 C22 C23 C24 3(3) . .
C21 C22 C23 C24 -179(2) . .
C22 C23 C24 C25 -1(3) . .
C23 C24 C25 N7 -2(3) . .
C23 C22 C26 N7 -3(3) . .
C21 C22 C26 N7 178.6(18) . .
C11 C12 C27 N6 81.6(18) . .
C13 C12 C27 N6 -105.1(17) . .
C11 C12 C27 O3 -94.0(14) . .
C13 C12 C27 O3 79.3(14) . .
N5 C28 C29 C33 2.0(18) . .
O3 C28 C29 C33 -178.9(10) . .
N5 C28 C29 C30 -177.2(11) . .
O3 C28 C29 C30 1.9(17) . .
C33 C29 C30 C31 0.0(17) . .
C28 C29 C30 C31 179.2(11) . .
C29 C30 C31 C32 1.8(18) . .
C30 C31 C32 N4 -2.8(19) . .
C30 C29 C33 N4 -0.9(18) . .
C28 C29 C33 N4 179.9(10) . .
N10 C34 C35 C36 -1(2) . .
C34 C35 C36 C37 3(2) . .
C35 C36 C37 C39 175.4(15) . .
C35 C36 C37 C38 -3(2) . .
C36 C37 C38 N10 1(2) . .
C39 C37 C38 N10 -177.8(13) . .
C36 C37 C39 N11 156.4(15) . .
C38 C37 C39 N11 -25(2) . .
C36 C37 C39 O4 -8(2) . .
C38 C37 C39 O4 171.1(12) . .
N12 C40 C41 C46 87.7(15) . .
O4 C40 C41 C46 -96.5(13) . .
N12 C40 C41 C42 -93.1(14) . .
O4 C40 C41 C42 82.7(13) . .
C46 C41 C42 C43 -3.2(15) . .
C40 C41 C42 C43 177.7(9) . .
C46 C41 C42 C51 -179.7(10) . .
C40 C41 C42 C51 1.2(14) . .
C41 C42 C43 C44 1.4(16) . .
C51 C42 C43 C44 177.9(10) . .
C41 C42 C43 C60 173.5(9) . .
C51 C42 C43 C60 -10.1(15) . .
C42 C43 C44 C45 0.1(16) . .
C60 C43 C44 C45 -172.1(9) . .
C42 C43 C44 C49 -176.2(10) . .
C60 C43 C44 C49 11.6(14) . .
C43 C44 C45 C46 0.1(15) . .
C49 C44 C45 C46 176.3(9) . .
C43 C44 C45 C53 171.7(10) . .
C49 C44 C45 C53 -12.1(15) . .
C42 C41 C46 C45 3.4(15) . .
C40 C41 C46 C45 -177.5(9) . .
C42 C41 C46 C47 -177.1(9) . .
C40 C41 C46 C47 2.0(15) . .
C44 C45 C46 C41 -1.8(15) . .
C53 C45 C46 C41 -173.3(10) . .
C44 C45 C46 C47 178.7(9) . .
C53 C45 C46 C47 7.2(15) . .
C41 C46 C47 C48 -114.9(11) . .
C45 C46 C47 C48 64.6(13) . .
C43 C44 C49 C50 84.1(13) . .
C45 C44 C49 C50 -92.0(13) . .
C43 C42 C51 C52 -78.1(13) . .
C41 C42 C51 C52 98.3(12) . .
C46 C45 C53 N15 -126.7(15) . .
C44 C45 C53 N15 61.8(18) . .
C46 C45 C53 O6 64.8(13) . .
C44 C45 C53 O6 -106.8(11) . .
N14 C54 C55 C56 -161.9(17) . .
O6 C54 C55 C56 6.7(18) . .
N14 C54 C55 C59 15(2) . .
O6 C54 C55 C59 -176.2(10) . .
C59 C55 C56 C57 3.5(18) . .
C54 C55 C56 C57 -179.4(11) . .
C55 C56 C57 C58 -3.4(18) . .
C56 C57 C58 N13 2.7(19) . .
C56 C55 C59 N13 -3.0(18) . .
C54 C55 C59 N13 179.7(11) . .
C42 C43 C60 N18 104.4(17) . .
C44 C43 C60 N18 -83.0(18) . .
C42 C43 C60 O5 -75.7(12) . .
C44 C43 C60 O5 96.9(12) . .
N17 C61 C62 C66 176.7(13) . .
O5 C61 C62 C66 -1.0(19) . .
N17 C61 C62 C63 -5(2) . .
O5 C61 C62 C63 177.5(10) . .
C66 C62 C63 N16 2.0(19) . .
C61 C62 C63 N16 -176.6(11) . .
N16 C64 C65 C66 -4(2) . .
C63 C62 C66 C65 -2.8(19) . .
C61 C62 C66 C65 175.7(12) . .
C64 C65 C66 C62 4(2) . .
N3 Cu1 Cu2 N10 -5.8(7) . .
Cu4 Cu1 Cu2 N10 -153.0(6) . .
Cu3 Cu1 Cu2 N10 136.3(5) . .
I1 Cu1 Cu2 N10 171.5(5) . .
I3 Cu1 Cu2 N10 -81.7(5) . .
I2 Cu1 Cu2 N10 65.7(5) . .
N3 Cu1 Cu2 Cu3 -142.1(4) . .
Cu4 Cu1 Cu2 Cu3 70.74(6) . .
I1 Cu1 Cu2 Cu3 35.17(6) . .
I3 Cu1 Cu2 Cu3 142.05(7) . .
I2 Cu1 Cu2 Cu3 -70.55(5) . .
N3 Cu1 Cu2 Cu4 147.1(4) . .
Cu3 Cu1 Cu2 Cu4 -70.74(6) . .
I1 Cu1 Cu2 Cu4 -35.57(6) . .
I3 Cu1 Cu2 Cu4 71.31(5) . .
I2 Cu1 Cu2 Cu4 -141.29(7) . .
N3 Cu1 Cu2 I3 75.8(4) . .
Cu4 Cu1 Cu2 I3 -71.31(5) . .
Cu3 Cu1 Cu2 I3 -142.05(7) . .
I1 Cu1 Cu2 I3 -106.88(6) . .
I2 Cu1 Cu2 I3 147.40(6) . .
N3 Cu1 Cu2 I4 -178.0(4) . .
Cu4 Cu1 Cu2 I4 34.88(6) . .
Cu3 Cu1 Cu2 I4 -35.86(6) . .
I1 Cu1 Cu2 I4 -0.69(9) . .
I3 Cu1 Cu2 I4 106.19(7) . .
I2 Cu1 Cu2 I4 -106.41(6) . .
N3 Cu1 Cu2 I2 -71.6(4) . .
Cu4 Cu1 Cu2 I2 141.29(7) . .
Cu3 Cu1 Cu2 I2 70.55(5) . .
I1 Cu1 Cu2 I2 105.72(6) . .
I3 Cu1 Cu2 I2 -147.40(6) . .
N10 Cu2 Cu3 N13 4.4(7) . 1_655
Cu4 Cu2 Cu3 N13 -146.9(5) . 1_655
I3 Cu2 Cu3 N13 178.3(5) . 1_655
Cu1 Cu2 Cu3 N13 143.0(5) . 1_655
I4 Cu2 Cu3 N13 -76.1(5) . 1_655
I2 Cu2 Cu3 N13 71.9(5) . 1_655
N10 Cu2 Cu3 Cu4 151.3(5) . .
I3 Cu2 Cu3 Cu4 -34.77(6) . .
Cu1 Cu2 Cu3 Cu4 -70.11(6) . .
I4 Cu2 Cu3 Cu4 70.83(5) . .
I2 Cu2 Cu3 Cu4 -141.21(6) . .
N10 Cu2 Cu3 Cu1 -138.6(5) . .
Cu4 Cu2 Cu3 Cu1 70.11(6) . .
I3 Cu2 Cu3 Cu1 35.34(6) . .
I4 Cu2 Cu3 Cu1 140.94(6) . .
I2 Cu2 Cu3 Cu1 -71.10(5) . .
N10 Cu2 Cu3 I4 80.5(5) . .
Cu4 Cu2 Cu3 I4 -70.83(5) . .
I3 Cu2 Cu3 I4 -105.60(6) . .
Cu1 Cu2 Cu3 I4 -140.94(6) . .
I2 Cu2 Cu3 I4 147.95(6) . .
N10 Cu2 Cu3 I2 -67.5(5) . .
Cu4 Cu2 Cu3 I2 141.21(6) . .
I3 Cu2 Cu3 I2 106.45(6) . .
Cu1 Cu2 Cu3 I2 71.10(5) . .
I4 Cu2 Cu3 I2 -147.95(6) . .
N10 Cu2 Cu3 I1 -173.3(5) . .
Cu4 Cu2 Cu3 I1 35.39(6) . .
I3 Cu2 Cu3 I1 0.63(9) . .
Cu1 Cu2 Cu3 I1 -34.72(6) . .
I4 Cu2 Cu3 I1 106.22(6) . .
I2 Cu2 Cu3 I1 -105.82(6) . .
N3 Cu1 Cu3 N13 -20.2(7) . 1_655
Cu4 Cu1 Cu3 N13 140.9(4) . 1_655
Cu2 Cu1 Cu3 N13 -148.5(4) . 1_655
I1 Cu1 Cu3 N13 69.8(4) . 1_655
I3 Cu1 Cu3 N13 177.6(4) . 1_655
I2 Cu1 Cu3 N13 -77.0(4) . 1_655
N3 Cu1 Cu3 Cu2 128.3(5) . .
Cu4 Cu1 Cu3 Cu2 -70.60(6) . .
I1 Cu1 Cu3 Cu2 -141.66(6) . .
I3 Cu1 Cu3 Cu2 -33.89(6) . .
I2 Cu1 Cu3 Cu2 71.53(5) . .
N3 Cu1 Cu3 Cu4 -161.1(5) . .
Cu2 Cu1 Cu3 Cu4 70.60(6) . .
I1 Cu1 Cu3 Cu4 -71.06(5) . .
I3 Cu1 Cu3 Cu4 36.71(6) . .
I2 Cu1 Cu3 Cu4 142.13(7) . .
N3 Cu1 Cu3 I4 164.5(5) . .
Cu4 Cu1 Cu3 I4 -34.35(6) . .
Cu2 Cu1 Cu3 I4 36.25(6) . .
I1 Cu1 Cu3 I4 -105.40(6) . .
I3 Cu1 Cu3 I4 2.37(8) . .
I2 Cu1 Cu3 I4 107.78(6) . .
N3 Cu1 Cu3 I2 56.8(5) . .
Cu4 Cu1 Cu3 I2 -142.13(7) . .
Cu2 Cu1 Cu3 I2 -71.53(5) . .
I1 Cu1 Cu3 I2 146.82(5) . .
I3 Cu1 Cu3 I2 -105.41(6) . .
N3 Cu1 Cu3 I1 -90.1(5) . .
Cu4 Cu1 Cu3 I1 71.06(5) . .
Cu2 Cu1 Cu3 I1 141.66(6) . .
I3 Cu1 Cu3 I1 107.77(6) . .
I2 Cu1 Cu3 I1 -146.82(5) . .
N10 Cu2 Cu4 N4 3.3(8) . 4_556
Cu3 Cu2 Cu4 N4 145.8(5) . 4_556
I3 Cu2 Cu4 N4 -71.6(5) . 4_556
Cu1 Cu2 Cu4 N4 -143.1(5) . 4_556
I4 Cu2 Cu4 N4 74.9(5) . 4_556
I2 Cu2 Cu4 N4 -178.7(5) . 4_556
N10 Cu2 Cu4 Cu3 -142.4(7) . .
I3 Cu2 Cu4 Cu3 142.64(6) . .
Cu1 Cu2 Cu4 Cu3 71.14(6) . .
I4 Cu2 Cu4 Cu3 -70.88(5) . .
I2 Cu2 Cu4 Cu3 35.54(6) . .
N10 Cu2 Cu4 Cu1 146.4(7) . .
Cu3 Cu2 Cu4 Cu1 -71.14(6) . .
I3 Cu2 Cu4 Cu1 71.49(5) . .
I4 Cu2 Cu4 Cu1 -142.03(7) . .
I2 Cu2 Cu4 Cu1 -35.61(6) . .
N10 Cu2 Cu4 I4 -71.5(7) . .
Cu3 Cu2 Cu4 I4 70.88(5) . .
I3 Cu2 Cu4 I4 -146.48(5) . .
Cu1 Cu2 Cu4 I4 142.03(7) . .
I2 Cu2 Cu4 I4 106.42(6) . .
N10 Cu2 Cu4 I1 -178.1(7) . .
Cu3 Cu2 Cu4 I1 -35.71(6) . .
I3 Cu2 Cu4 I1 106.92(6) . .
Cu1 Cu2 Cu4 I1 35.43(6) . .
I4 Cu2 Cu4 I1 -106.60(6) . .
I2 Cu2 Cu4 I1 -0.18(9) . .
N10 Cu2 Cu4 I3 74.9(7) . .
Cu3 Cu2 Cu4 I3 -142.64(6) . .
Cu1 Cu2 Cu4 I3 -71.49(5) . .
I4 Cu2 Cu4 I3 146.48(5) . .
I2 Cu2 Cu4 I3 -107.10(6) . .
N13 Cu3 Cu4 N4 7.1(7) 1_655 4_556
Cu2 Cu3 Cu4 N4 -143.0(5) . 4_556
Cu1 Cu3 Cu4 N4 145.6(5) . 4_556
I4 Cu3 Cu4 N4 -71.5(5) . 4_556
I2 Cu3 Cu4 N4 -179.2(5) . 4_556
I1 Cu3 Cu4 N4 75.7(5) . 4_556
N13 Cu3 Cu4 Cu2 150.2(4) 1_655 .
Cu1 Cu3 Cu4 Cu2 -71.37(6) . .
I4 Cu3 Cu4 Cu2 71.50(5) . .
I2 Cu3 Cu4 Cu2 -36.15(6) . .
I1 Cu3 Cu4 Cu2 -141.23(6) . .
N13 Cu3 Cu4 Cu1 -138.5(4) 1_655 .
Cu2 Cu3 Cu4 Cu1 71.37(6) . .
I4 Cu3 Cu4 Cu1 142.87(7) . .
I2 Cu3 Cu4 Cu1 35.22(6) . .
I1 Cu3 Cu4 Cu1 -69.86(5) . .
N13 Cu3 Cu4 I4 78.7(4) 1_655 .
Cu2 Cu3 Cu4 I4 -71.50(5) . .
Cu1 Cu3 Cu4 I4 -142.87(7) . .
I2 Cu3 Cu4 I4 -107.65(6) . .
I1 Cu3 Cu4 I4 147.27(6) . .
N13 Cu3 Cu4 I1 -68.6(4) 1_655 .
Cu2 Cu3 Cu4 I1 141.23(6) . .
Cu1 Cu3 Cu4 I1 69.86(5) . .
I4 Cu3 Cu4 I1 -147.27(6) . .
I2 Cu3 Cu4 I1 105.08(6) . .
N13 Cu3 Cu4 I3 -175.9(4) 1_655 .
Cu2 Cu3 Cu4 I3 33.96(6) . .
Cu1 Cu3 Cu4 I3 -37.41(6) . .
I4 Cu3 Cu4 I3 105.46(6) . .
I2 Cu3 Cu4 I3 -2.19(9) . .
I1 Cu3 Cu4 I3 -107.27(6) . .
N3 Cu1 Cu4 N4 11.6(7) . 4_556
Cu3 Cu1 Cu4 N4 -147.9(5) . 4_556
Cu2 Cu1 Cu4 N4 142.9(5) . 4_556
I1 Cu1 Cu4 N4 -76.1(5) . 4_556
I3 Cu1 Cu4 N4 72.9(5) . 4_556
I2 Cu1 Cu4 N4 178.0(4) . 4_556
N3 Cu1 Cu4 Cu2 -131.3(5) . .
Cu3 Cu1 Cu4 Cu2 69.21(6) . .
I1 Cu1 Cu4 Cu2 141.01(7) . .
I3 Cu1 Cu4 Cu2 -69.95(5) . .
I2 Cu1 Cu4 Cu2 35.09(6) . .
N3 Cu1 Cu4 Cu3 159.5(5) . .
Cu2 Cu1 Cu4 Cu3 -69.21(6) . .
I1 Cu1 Cu4 Cu3 71.80(5) . .
I3 Cu1 Cu4 Cu3 -139.16(7) . .
I2 Cu1 Cu4 Cu3 -34.12(6) . .
N3 Cu1 Cu4 I4 -166.3(5) . .
Cu3 Cu1 Cu4 I4 34.15(6) . .
Cu2 Cu1 Cu4 I4 -35.06(6) . .
I1 Cu1 Cu4 I4 105.95(6) . .
I3 Cu1 Cu4 I4 -105.01(7) . .
I2 Cu1 Cu4 I4 0.03(9) . .
N3 Cu1 Cu4 I1 87.7(5) . .
Cu3 Cu1 Cu4 I1 -71.80(5) . .
Cu2 Cu1 Cu4 I1 -141.01(7) . .
I3 Cu1 Cu4 I1 149.04(6) . .
I2 Cu1 Cu4 I1 -105.92(6) . .
N3 Cu1 Cu4 I3 -61.3(5) . .
Cu3 Cu1 Cu4 I3 139.16(7) . .
Cu2 Cu1 Cu4 I3 69.95(5) . .
I1 Cu1 Cu4 I3 -149.04(6) . .
I2 Cu1 Cu4 I3 105.04(6) . .
N1 Cu5 Cu6 N12 -5.4(6) . .
Cu7 Cu5 Cu6 N12 -145.6(4) . .
Cu8 Cu5 Cu6 N12 143.1(4) . .
I5 Cu5 Cu6 N12 176.8(4) . .
I7 Cu5 Cu6 N12 73.9(4) . .
I6 Cu5 Cu6 N12 -75.5(4) . .
N1 Cu5 Cu6 Cu7 140.2(4) . .
Cu8 Cu5 Cu6 Cu7 -71.24(6) . .
I5 Cu5 Cu6 Cu7 -37.60(6) . .
I7 Cu5 Cu6 Cu7 -140.49(7) . .
I6 Cu5 Cu6 Cu7 70.14(5) . .
N1 Cu5 Cu6 Cu8 -148.5(4) . .
Cu7 Cu5 Cu6 Cu8 71.24(6) . .
I5 Cu5 Cu6 Cu8 33.64(6) . .
I7 Cu5 Cu6 Cu8 -69.25(5) . .
I6 Cu5 Cu6 Cu8 141.38(7) . .
N1 Cu5 Cu6 I8 175.3(4) . .
Cu7 Cu5 Cu6 I8 35.06(6) . .
Cu8 Cu5 Cu6 I8 -36.18(7) . .
I5 Cu5 Cu6 I8 -2.54(9) . .
I7 Cu5 Cu6 I8 -105.42(7) . .
I6 Cu5 Cu6 I8 105.20(7) . .
N1 Cu5 Cu6 I6 70.1(4) . .
Cu7 Cu5 Cu6 I6 -70.14(5) . .
Cu8 Cu5 Cu6 I6 -141.38(7) . .
I5 Cu5 Cu6 I6 -107.74(6) . .
I7 Cu5 Cu6 I6 149.37(5) . .
N1 Cu5 Cu6 I7 -79.3(4) . .
Cu7 Cu5 Cu6 I7 140.49(7) . .
Cu8 Cu5 Cu6 I7 69.25(5) . .
I5 Cu5 Cu6 I7 102.89(6) . .
I6 Cu5 Cu6 I7 -149.37(5) . .
N1 Cu5 Cu7 N16 10.5(6) . 4_565
Cu6 Cu5 Cu7 N16 150.6(5) . 4_565
Cu8 Cu5 Cu7 N16 -138.9(5) . 4_565
I5 Cu5 Cu7 N16 -69.9(5) . 4_565
I7 Cu5 Cu7 N16 -172.7(4) . 4_565
I6 Cu5 Cu7 N16 78.6(5) . 4_565
N1 Cu5 Cu7 Cu6 -140.1(4) . .
Cu8 Cu5 Cu7 Cu6 70.48(7) . .
I5 Cu5 Cu7 Cu6 139.51(7) . .
I7 Cu5 Cu7 Cu6 36.74(6) . .
I6 Cu5 Cu7 Cu6 -72.03(6) . .
N1 Cu5 Cu7 Cu8 149.5(4) . .
Cu6 Cu5 Cu7 Cu8 -70.48(7) . .
I5 Cu5 Cu7 Cu8 69.03(5) . .
I7 Cu5 Cu7 Cu8 -33.75(6) . .
I6 Cu5 Cu7 Cu8 -142.51(6) . .
N1 Cu5 Cu7 I6 -68.0(4) . .
Cu6 Cu5 Cu7 I6 72.03(6) . .
Cu8 Cu5 Cu7 I6 142.51(6) . .
I5 Cu5 Cu7 I6 -148.46(5) . .
I7 Cu5 Cu7 I6 108.76(6) . .
N1 Cu5 Cu7 I8 -174.7(4) . .
Cu6 Cu5 Cu7 I8 -34.61(6) . .
Cu8 Cu5 Cu7 I8 35.87(6) . .
I5 Cu5 Cu7 I8 104.90(6) . .
I7 Cu5 Cu7 I8 2.13(9) . .
I6 Cu5 Cu7 I8 -106.64(6) . .
N1 Cu5 Cu7 I5 80.4(4) . .
Cu6 Cu5 Cu7 I5 -139.51(7) . .
Cu8 Cu5 Cu7 I5 -69.03(5) . .
I7 Cu5 Cu7 I5 -102.78(6) . .
I6 Cu5 Cu7 I5 148.46(5) . .
N12 Cu6 Cu7 N16 -17.6(7) . 4_565
Cu5 Cu6 Cu7 N16 -148.7(5) . 4_565
Cu8 Cu6 Cu7 N16 140.8(5) . 4_565
I8 Cu6 Cu7 N16 69.2(5) . 4_565
I6 Cu6 Cu7 N16 -77.3(5) . 4_565
I7 Cu6 Cu7 N16 175.5(5) . 4_565
N12 Cu6 Cu7 Cu5 131.0(5) . .
Cu8 Cu6 Cu7 Cu5 -70.57(7) . .
I8 Cu6 Cu7 Cu5 -142.11(7) . .
I6 Cu6 Cu7 Cu5 71.41(5) . .
I7 Cu6 Cu7 Cu5 -35.84(6) . .
N12 Cu6 Cu7 Cu8 -158.4(5) . .
Cu5 Cu6 Cu7 Cu8 70.57(7) . .
I8 Cu6 Cu7 Cu8 -71.54(6) . .
I6 Cu6 Cu7 Cu8 141.98(7) . .
I7 Cu6 Cu7 Cu8 34.73(6) . .
N12 Cu6 Cu7 I6 59.6(5) . .
Cu5 Cu6 Cu7 I6 -71.41(5) . .
Cu8 Cu6 Cu7 I6 -141.98(7) . .
I8 Cu6 Cu7 I6 146.48(6) . .
I7 Cu6 Cu7 I6 -107.25(6) . .
N12 Cu6 Cu7 I8 -86.9(5) . .
Cu5 Cu6 Cu7 I8 142.11(7) . .
Cu8 Cu6 Cu7 I8 71.54(6) . .
I6 Cu6 Cu7 I8 -146.48(6) . .
I7 Cu6 Cu7 I8 106.27(7) . .
N12 Cu6 Cu7 I5 167.5(5) . .
Cu5 Cu6 Cu7 I5 36.49(6) . .
Cu8 Cu6 Cu7 I5 -34.08(6) . .
I8 Cu6 Cu7 I5 -105.62(6) . .
I6 Cu6 Cu7 I5 107.90(6) . .
I7 Cu6 Cu7 I5 0.65(9) . .
N1 Cu5 Cu8 N7 -0.8(9) . 1_455
Cu7 Cu5 Cu8 N7 144.7(7) . 1_455
Cu6 Cu5 Cu8 N7 -145.0(7) . 1_455
I5 Cu5 Cu8 N7 72.0(7) . 1_455
I7 Cu5 Cu8 N7 -72.4(7) . 1_455
I6 Cu5 Cu8 N7 179.1(7) . 1_455
N1 Cu5 Cu8 I5 -72.8(4) . .
Cu7 Cu5 Cu8 I5 72.68(5) . .
Cu6 Cu5 Cu8 I5 142.94(7) . .
I7 Cu5 Cu8 I5 -144.41(6) . .
I6 Cu5 Cu8 I5 107.08(6) . .
N1 Cu5 Cu8 Cu6 144.3(4) . .
Cu7 Cu5 Cu8 Cu6 -70.26(6) . .
I5 Cu5 Cu8 Cu6 -142.94(7) . .
I7 Cu5 Cu8 Cu6 72.65(6) . .
I6 Cu5 Cu8 Cu6 -35.87(6) . .
N1 Cu5 Cu8 I7 71.6(4) . .
Cu7 Cu5 Cu8 I7 -142.91(7) . .
Cu6 Cu5 Cu8 I7 -72.65(6) . .
I5 Cu5 Cu8 I7 144.41(6) . .
I6 Cu5 Cu8 I7 -108.51(6) . .
N1 Cu5 Cu8 Cu7 -145.5(4) . .
Cu6 Cu5 Cu8 Cu7 70.26(6) . .
I5 Cu5 Cu8 Cu7 -72.68(5) . .
I7 Cu5 Cu8 Cu7 142.91(7) . .
I6 Cu5 Cu8 Cu7 34.39(6) . .
N1 Cu5 Cu8 I8 179.3(4) . .
Cu7 Cu5 Cu8 I8 -35.21(6) . .
Cu6 Cu5 Cu8 I8 35.05(6) . .
I5 Cu5 Cu8 I8 -107.89(6) . .
I7 Cu5 Cu8 I8 107.70(7) . .
I6 Cu5 Cu8 I8 -0.82(8) . .
N12 Cu6 Cu8 N7 23.6(7) . 1_455
Cu7 Cu6 Cu8 N7 -135.9(6) . 1_455
Cu5 Cu6 Cu8 N7 154.1(6) . 1_455
I8 Cu6 Cu8 N7 -64.9(6) . 1_455
I6 Cu6 Cu8 N7 -170.5(5) . 1_455
I7 Cu6 Cu8 N7 82.9(6) . 1_455
N12 Cu6 Cu8 I5 -164.7(5) . .
Cu7 Cu6 Cu8 I5 35.73(6) . .
Cu5 Cu6 Cu8 I5 -34.24(6) . .
I8 Cu6 Cu8 I5 106.77(7) . .
I6 Cu6 Cu8 I5 1.17(9) . .
I7 Cu6 Cu8 I5 -105.46(7) . .
N12 Cu6 Cu8 Cu5 -130.5(5) . .
Cu7 Cu6 Cu8 Cu5 69.97(6) . .
I8 Cu6 Cu8 Cu5 141.01(7) . .
I6 Cu6 Cu8 Cu5 35.41(6) . .
I7 Cu6 Cu8 Cu5 -71.22(5) . .
N12 Cu6 Cu8 I7 -59.3(5) . .
Cu7 Cu6 Cu8 I7 141.19(7) . .
Cu5 Cu6 Cu8 I7 71.22(5) . .
I8 Cu6 Cu8 I7 -147.77(6) . .
I6 Cu6 Cu8 I7 106.63(6) . .
N12 Cu6 Cu8 Cu7 159.6(5) . .
Cu5 Cu6 Cu8 Cu7 -69.97(6) . .
I8 Cu6 Cu8 Cu7 71.04(5) . .
I6 Cu6 Cu8 Cu7 -34.56(6) . .
I7 Cu6 Cu8 Cu7 -141.19(7) . .
N12 Cu6 Cu8 I8 88.5(5) . .
Cu7 Cu6 Cu8 I8 -71.04(5) . .
Cu5 Cu6 Cu8 I8 -141.01(7) . .
I6 Cu6 Cu8 I8 -105.61(7) . .
I7 Cu6 Cu8 I8 147.77(6) . .
N16 Cu7 Cu8 N7 -11.0(7) 4_565 1_455
Cu5 Cu7 Cu8 N7 -153.8(6) . 1_455
Cu6 Cu7 Cu8 N7 135.6(6) . 1_455
I6 Cu7 Cu8 N7 171.2(5) . 1_455
I8 Cu7 Cu8 N7 65.2(6) . 1_455
I5 Cu7 Cu8 N7 -82.7(6) . 1_455
N16 Cu7 Cu8 I5 71.7(4) 4_565 .
Cu5 Cu7 Cu8 I5 -71.06(5) . .
Cu6 Cu7 Cu8 I5 -141.70(7) . .
I6 Cu7 Cu8 I5 -106.06(6) . .
I8 Cu7 Cu8 I5 147.93(6) . .
N16 Cu7 Cu8 Cu5 142.8(4) 4_565 .
Cu6 Cu7 Cu8 Cu5 -70.65(6) . .
I6 Cu7 Cu8 Cu5 -35.01(6) . .
I8 Cu7 Cu8 Cu5 -141.02(6) . .
I5 Cu7 Cu8 Cu5 71.06(5) . .
N16 Cu7 Cu8 Cu6 -146.6(4) 4_565 .
Cu5 Cu7 Cu8 Cu6 70.65(6) . .
I6 Cu7 Cu8 Cu6 35.64(6) . .
I8 Cu7 Cu8 Cu6 -70.37(5) . .
I5 Cu7 Cu8 Cu6 141.70(7) . .
N16 Cu7 Cu8 I7 177.1(4) 4_565 .
Cu5 Cu7 Cu8 I7 34.38(6) . .
Cu6 Cu7 Cu8 I7 -36.27(6) . .
I6 Cu7 Cu8 I7 -0.63(9) . .
I8 Cu7 Cu8 I7 -106.64(7) . .
I5 Cu7 Cu8 I7 105.44(7) . .
N16 Cu7 Cu8 I8 -76.2(4) 4_565 .
Cu5 Cu7 Cu8 I8 141.02(6) . .
Cu6 Cu7 Cu8 I8 70.37(5) . .
I6 Cu7 Cu8 I8 106.01(6) . .
I5 Cu7 Cu8 I8 -147.93(6) . .
N3 Cu1 I1 Cu4 -147.0(3) . .
Cu3 Cu1 I1 Cu4 69.21(6) . .
Cu2 Cu1 I1 Cu4 35.06(6) . .
I3 Cu1 I1 Cu4 -29.24(5) . .
I2 Cu1 I1 Cu4 100.02(7) . .
N3 Cu1 I1 Cu3 143.8(3) . .
Cu4 Cu1 I1 Cu3 -69.21(6) . .
Cu2 Cu1 I1 Cu3 -34.15(6) . .
I3 Cu1 I1 Cu3 -98.45(7) . .
I2 Cu1 I1 Cu3 30.81(5) . .
N4 Cu4 I1 Cu1 143.4(3) 4_556 .
Cu2 Cu4 I1 Cu1 -35.68(6) . .
Cu3 Cu4 I1 Cu1 -70.62(6) . .
I4 Cu4 I1 Cu1 -101.45(7) . .
I3 Cu4 I1 Cu1 29.52(6) . .
N4 Cu4 I1 Cu3 -146.0(3) 4_556 .
Cu2 Cu4 I1 Cu3 34.94(6) . .
Cu1 Cu4 I1 Cu3 70.62(6) . .
I4 Cu4 I1 Cu3 -30.84(5) . .
I3 Cu4 I1 Cu3 100.13(7) . .
N13 Cu3 I1 Cu1 -143.5(3) 1_655 .
Cu2 Cu3 I1 Cu1 35.22(6) . .
Cu4 Cu3 I1 Cu1 70.63(6) . .
I4 Cu3 I1 Cu1 101.54(7) . .
I2 Cu3 I1 Cu1 -31.39(5) . .
N13 Cu3 I1 Cu4 145.9(3) 1_655 .
Cu2 Cu3 I1 Cu4 -35.41(6) . .
Cu1 Cu3 I1 Cu4 -70.63(6) . .
I4 Cu3 I1 Cu4 30.91(5) . .
I2 Cu3 I1 Cu4 -102.02(7) . .
N13 Cu3 I2 Cu2 -148.2(3) 1_655 .
Cu4 Cu3 I2 Cu2 35.68(6) . .
Cu1 Cu3 I2 Cu2 70.43(6) . .
I4 Cu3 I2 Cu2 -30.85(5) . .
I1 Cu3 I2 Cu2 101.24(7) . .
N13 Cu3 I2 Cu1 141.4(3) 1_655 .
Cu2 Cu3 I2 Cu1 -70.43(6) . .
Cu4 Cu3 I2 Cu1 -34.75(6) . .
I4 Cu3 I2 Cu1 -101.29(7) . .
I1 Cu3 I2 Cu1 30.81(5) . .
N10 Cu2 I2 Cu3 143.5(3) . .
Cu4 Cu2 I2 Cu3 -35.49(6) . .
I3 Cu2 I2 Cu3 -101.88(7) . .
Cu1 Cu2 I2 Cu3 -70.75(6) . .
I4 Cu2 I2 Cu3 30.31(5) . .
N10 Cu2 I2 Cu1 -145.8(3) . .
Cu3 Cu2 I2 Cu1 70.75(6) . .
Cu4 Cu2 I2 Cu1 35.26(6) . .
I3 Cu2 I2 Cu1 -31.13(6) . .
I4 Cu2 I2 Cu1 101.06(7) . .
N3 Cu1 I2 Cu3 -152.8(3) . .
Cu4 Cu1 I2 Cu3 34.07(6) . .
Cu2 Cu1 I2 Cu3 68.83(6) . .
I1 Cu1 I2 Cu3 -31.31(5) . .
I3 Cu1 I2 Cu3 98.87(7) . .
N3 Cu1 I2 Cu2 138.4(3) . .
Cu4 Cu1 I2 Cu2 -34.76(6) . .
Cu3 Cu1 I2 Cu2 -68.83(6) . .
I1 Cu1 I2 Cu2 -100.14(7) . .
I3 Cu1 I2 Cu2 30.04(5) . .
N10 Cu2 I3 Cu4 -149.5(3) . .
Cu3 Cu2 I3 Cu4 34.52(6) . .
Cu1 Cu2 I3 Cu4 69.66(6) . .
I4 Cu2 I3 Cu4 -31.61(5) . .
I2 Cu2 I3 Cu4 100.70(7) . .
N10 Cu2 I3 Cu1 140.8(3) . .
Cu3 Cu2 I3 Cu1 -35.15(6) . .
Cu4 Cu2 I3 Cu1 -69.66(6) . .
I4 Cu2 I3 Cu1 -101.27(7) . .
I2 Cu2 I3 Cu1 31.04(5) . .
N4 Cu4 I3 Cu2 144.6(3) 4_556 .
Cu3 Cu4 I3 Cu2 -33.65(6) . .
Cu1 Cu4 I3 Cu2 -70.83(6) . .
I4 Cu4 I3 Cu2 31.44(5) . .
I1 Cu4 I3 Cu2 -100.03(7) . .
N4 Cu4 I3 Cu1 -144.5(3) 4_556 .
Cu2 Cu4 I3 Cu1 70.83(6) . .
Cu3 Cu4 I3 Cu1 37.19(6) . .
I4 Cu4 I3 Cu1 102.27(7) . .
I1 Cu4 I3 Cu1 -29.19(5) . .
N3 Cu1 I3 Cu2 -136.7(3) . .
Cu4 Cu1 I3 Cu2 69.93(6) . .
Cu3 Cu1 I3 Cu2 33.54(6) . .
I1 Cu1 I3 Cu2 99.30(7) . .
I2 Cu1 I3 Cu2 -30.30(5) . .
N3 Cu1 I3 Cu4 153.4(3) . .
Cu3 Cu1 I3 Cu4 -36.39(6) . .
Cu2 Cu1 I3 Cu4 -69.93(6) . .
I1 Cu1 I3 Cu4 29.37(5) . .
I2 Cu1 I3 Cu4 -100.23(7) . .
N13 Cu3 I4 Cu4 -142.8(3) 1_655 .
Cu2 Cu3 I4 Cu4 70.18(6) . .
Cu1 Cu3 I4 Cu4 34.07(6) . .
I2 Cu3 I4 Cu4 101.15(7) . .
I1 Cu3 I4 Cu4 -30.75(6) . .
N13 Cu3 I4 Cu2 147.0(3) 1_655 .
Cu4 Cu3 I4 Cu2 -70.18(6) . .
Cu1 Cu3 I4 Cu2 -36.11(6) . .
I2 Cu3 I4 Cu2 30.96(6) . .
I1 Cu3 I4 Cu2 -100.94(7) . .
N4 Cu4 I4 Cu3 147.0(3) 4_556 .
Cu2 Cu4 I4 Cu3 -69.27(6) . .
Cu1 Cu4 I4 Cu3 -34.23(6) . .
I1 Cu4 I4 Cu3 31.15(5) . .
I3 Cu4 I4 Cu3 -100.51(7) . .
N4 Cu4 I4 Cu2 -143.7(3) 4_556 .
Cu3 Cu4 I4 Cu2 69.27(6) . .
Cu1 Cu4 I4 Cu2 35.04(6) . .
I1 Cu4 I4 Cu2 100.42(7) . .
I3 Cu4 I4 Cu2 -31.23(5) . .
N10 Cu2 I4 Cu3 -139.2(3) . .
Cu4 Cu2 I4 Cu3 70.51(6) . .
I3 Cu2 I4 Cu3 102.28(7) . .
Cu1 Cu2 I4 Cu3 35.87(6) . .
I2 Cu2 I4 Cu3 -30.28(5) . .
N10 Cu2 I4 Cu4 150.3(3) . .
Cu3 Cu2 I4 Cu4 -70.51(6) . .
I3 Cu2 I4 Cu4 31.76(5) . .
Cu1 Cu2 I4 Cu4 -34.65(6) . .
I2 Cu2 I4 Cu4 -100.79(7) . .
N7 Cu8 I5 Cu5 -151.7(4) 1_455 .
Cu6 Cu8 I5 Cu5 33.78(7) . .
I7 Cu8 I5 Cu5 -33.55(6) . .
Cu7 Cu8 I5 Cu5 68.57(6) . .
I8 Cu8 I5 Cu5 98.91(7) . .
N7 Cu8 I5 Cu7 139.8(4) 1_455 .
Cu5 Cu8 I5 Cu7 -68.57(6) . .
Cu6 Cu8 I5 Cu7 -34.78(7) . .
I7 Cu8 I5 Cu7 -102.11(8) . .
I8 Cu8 I5 Cu7 30.35(6) . .
N1 Cu5 I5 Cu8 147.5(2) . .
Cu7 Cu5 I5 Cu8 -70.73(6) . .
Cu6 Cu5 I5 Cu8 -33.88(7) . .
I7 Cu5 I5 Cu8 32.37(6) . .
I6 Cu5 I5 Cu8 -100.67(7) . .
N1 Cu5 I5 Cu7 -141.8(2) . .
Cu6 Cu5 I5 Cu7 36.85(7) . .
Cu8 Cu5 I5 Cu7 70.73(6) . .
I7 Cu5 I5 Cu7 103.10(6) . .
I6 Cu5 I5 Cu7 -29.94(5) . .
N16 Cu7 I5 Cu8 -142.6(3) 4_565 .
Cu5 Cu7 I5 Cu8 71.09(6) . .
Cu6 Cu7 I5 Cu8 34.57(6) . .
I6 Cu7 I5 Cu8 101.30(7) . .
I8 Cu7 I5 Cu8 -30.13(5) . .
N16 Cu7 I5 Cu5 146.3(3) 4_565 .
Cu6 Cu7 I5 Cu5 -36.52(6) . .
Cu8 Cu7 I5 Cu5 -71.09(6) . .
I6 Cu7 I5 Cu5 30.21(5) . .
I8 Cu7 I5 Cu5 -101.22(7) . .
N16 Cu7 I6 Cu5 -144.0(3) 4_565 .
Cu6 Cu7 I6 Cu5 69.49(6) . .
Cu8 Cu7 I6 Cu5 34.52(6) . .
I8 Cu7 I6 Cu5 101.03(7) . .
I5 Cu7 I6 Cu5 -29.79(5) . .
N16 Cu7 I6 Cu6 146.5(3) 4_565 .
Cu5 Cu7 I6 Cu6 -69.49(6) . .
Cu8 Cu7 I6 Cu6 -34.97(7) . .
I8 Cu7 I6 Cu6 31.55(6) . .
I5 Cu7 I6 Cu6 -99.28(7) . .
N1 Cu5 I6 Cu7 145.3(2) . .
Cu6 Cu5 I6 Cu7 -70.04(6) . .
Cu8 Cu5 I6 Cu7 -34.60(6) . .
I5 Cu5 I6 Cu7 30.49(5) . .
I7 Cu5 I6 Cu7 -99.92(7) . .
N1 Cu5 I6 Cu6 -144.6(2) . .
Cu7 Cu5 I6 Cu6 70.04(6) . .
Cu8 Cu5 I6 Cu6 35.43(6) . .
I5 Cu5 I6 Cu6 100.53(7) . .
I7 Cu5 I6 Cu6 -29.89(5) . .
N12 Cu6 I6 Cu7 -152.9(3) . .
Cu5 Cu6 I6 Cu7 70.10(6) . .
Cu8 Cu6 I6 Cu7 34.87(6) . .
I8 Cu6 I6 Cu7 -31.61(6) . .
I7 Cu6 I6 Cu7 99.10(7) . .
N12 Cu6 I6 Cu5 137.0(3) . .
Cu7 Cu6 I6 Cu5 -70.10(6) . .
Cu8 Cu6 I6 Cu5 -35.24(6) . .
I8 Cu6 I6 Cu5 -101.71(7) . .
I7 Cu6 I6 Cu5 29.00(5) . .
N7 Cu8 I7 Cu5 151.6(4) 1_455 .
I5 Cu8 I7 Cu5 33.42(6) . .
Cu6 Cu8 I7 Cu5 -68.85(6) . .
Cu7 Cu8 I7 Cu5 -33.63(6) . .
I8 Cu8 I7 Cu5 -99.15(7) . .
N7 Cu8 I7 Cu6 -139.5(4) 1_455 .
I5 Cu8 I7 Cu6 102.27(7) . .
Cu5 Cu8 I7 Cu6 68.85(6) . .
Cu7 Cu8 I7 Cu6 35.21(7) . .
I8 Cu8 I7 Cu6 -30.30(6) . .
N1 Cu5 I7 Cu8 -147.8(2) . .
Cu7 Cu5 I7 Cu8 34.18(7) . .
Cu6 Cu5 I7 Cu8 70.26(6) . .
I5 Cu5 I7 Cu8 -32.37(6) . .
I6 Cu5 I7 Cu8 100.04(7) . .
N1 Cu5 I7 Cu6 141.9(2) . .
Cu7 Cu5 I7 Cu6 -36.09(6) . .
Cu8 Cu5 I7 Cu6 -70.26(6) . .
I5 Cu5 I7 Cu6 -102.64(7) . .
I6 Cu5 I7 Cu6 29.77(6) . .
N12 Cu6 I7 Cu8 151.5(3) . .
Cu7 Cu6 I7 Cu8 -35.32(7) . .
Cu5 Cu6 I7 Cu8 -70.94(6) . .
I8 Cu6 I7 Cu8 30.57(6) . .
I6 Cu6 I7 Cu8 -100.02(7) . .
N12 Cu6 I7 Cu5 -137.5(3) . .
Cu7 Cu6 I7 Cu5 35.62(6) . .
Cu8 Cu6 I7 Cu5 70.94(6) . .
I8 Cu6 I7 Cu5 101.51(7) . .
I6 Cu6 I7 Cu5 -29.08(5) . .
N12 Cu6 I8 Cu7 146.0(3) . .
Cu5 Cu6 I8 Cu7 -34.56(7) . .
Cu8 Cu6 I8 Cu7 -70.24(6) . .
I6 Cu6 I8 Cu7 31.17(6) . .
I7 Cu6 I8 Cu7 -100.06(7) . .
N12 Cu6 I8 Cu8 -143.8(3) . .
Cu7 Cu6 I8 Cu8 70.24(6) . .
Cu5 Cu6 I8 Cu8 35.68(7) . .
I6 Cu6 I8 Cu8 101.42(7) . .
I7 Cu6 I8 Cu8 -29.82(5) . .
N16 Cu7 I8 Cu6 -148.5(3) 4_565 .
Cu5 Cu7 I8 Cu6 34.59(7) . .
Cu8 Cu7 I8 Cu6 70.14(6) . .
I6 Cu7 I8 Cu6 -32.08(6) . .
I5 Cu7 I8 Cu6 99.59(7) . .
N16 Cu7 I8 Cu8 141.4(3) 4_565 .
Cu5 Cu7 I8 Cu8 -35.55(6) . .
Cu6 Cu7 I8 Cu8 -70.14(6) . .
I6 Cu7 I8 Cu8 -102.22(7) . .
I5 Cu7 I8 Cu8 29.45(5) . .
N7 Cu8 I8 Cu6 145.0(3) 1_455 .
I5 Cu8 I8 Cu6 -100.75(7) . .
Cu5 Cu8 I8 Cu6 -35.01(6) . .
I7 Cu8 I8 Cu6 31.06(6) . .
Cu7 Cu8 I8 Cu6 -69.86(6) . .
N7 Cu8 I8 Cu7 -145.1(3) 1_455 .
I5 Cu8 I8 Cu7 -30.89(6) . .
Cu5 Cu8 I8 Cu7 34.84(6) . .
Cu6 Cu8 I8 Cu7 69.86(6) . .
I7 Cu8 I8 Cu7 100.92(7) . .
C4 C5 N1 C1 1.0(14) . .
C4 C5 N1 Cu5 -179.2(7) . .
C2 C1 N1 C5 0.5(16) . .
C2 C1 N1 Cu5 -179.3(9) . .
Cu7 Cu5 N1 C5 123.6(7) . .
Cu6 Cu5 N1 C5 11.0(10) . .
Cu8 Cu5 N1 C5 -111.8(7) . .
I5 Cu5 N1 C5 -171.2(7) . .
I7 Cu5 N1 C5 -53.3(8) . .
I6 Cu5 N1 C5 68.3(7) . .
Cu7 Cu5 N1 C1 -56.7(9) . .
Cu6 Cu5 N1 C1 -169.3(6) . .
Cu8 Cu5 N1 C1 68.0(9) . .
I5 Cu5 N1 C1 8.6(8) . .
I7 Cu5 N1 C1 126.5(7) . .
I6 Cu5 N1 C1 -111.9(8) . .
O1 C6 N2 N3 -1.2(11) . .
C4 C6 N2 N3 -177.6(10) . .
O1 C7 N3 N2 -1.3(13) . .
C8 C7 N3 N2 -179.1(12) . .
O1 C7 N3 Cu1 -172.1(7) . .
C8 C7 N3 Cu1 10(2) . .
C6 N2 N3 C7 1.5(12) . .
C6 N2 N3 Cu1 173.6(7) . .
Cu4 Cu1 N3 C7 -78.4(12) . .
Cu3 Cu1 N3 C7 67.6(12) . .
Cu2 Cu1 N3 C7 171.3(9) . .
I1 Cu1 N3 C7 -5.9(11) . .
I3 Cu1 N3 C7 -129.8(10) . .
I2 Cu1 N3 C7 114.6(10) . .
Cu4 Cu1 N3 N2 111.5(8) . .
Cu3 Cu1 N3 N2 -102.5(8) . .
Cu2 Cu1 N3 N2 1.2(10) . .
I1 Cu1 N3 N2 -176.0(7) . .
I3 Cu1 N3 N2 60.1(8) . .
I2 Cu1 N3 N2 -55.4(8) . .
C29 C33 N4 C32 -0.1(17) . .
C29 C33 N4 Cu4 -177.2(9) . 4
C31 C32 N4 C33 1.9(18) . .
C31 C32 N4 Cu4 179.2(9) . 4
O3 C28 N5 N6 -0.8(13) . .
C29 C28 N5 N6 178.4(11) . .
O3 C27 N6 N5 -0.9(13) . .
C12 C27 N6 N5 -176.7(12) . .
C28 N5 N6 C27 1.1(13) . .
C22 C26 N7 C25 1(3) . .
C22 C26 N7 Cu8 171.2(16) . 1_655
C24 C25 N7 C26 2(3) . .
C24 C25 N7 Cu8 -168.5(15) . 1_655
O2 C21 N8 N9 1(2) . .
C22 C21 N8 N9 174.4(19) . .
O2 C20 N9 N8 -8.6(18) . .
C10 C20 N9 N8 180.0(14) . .
C21 N8 N9 C20 4(2) . .
C37 C38 N10 C34 1(2) . .
C37 C38 N10 Cu2 -173.9(10) . .
C35 C34 N10 C38 -1(2) . .
C35 C34 N10 Cu2 173.7(11) . .
Cu3 Cu2 N10 C38 119.3(10) . .
Cu4 Cu2 N10 C38 -117.3(10) . .
I3 Cu2 N10 C38 -54.8(11) . .
Cu1 Cu2 N10 C38 10.7(14) . .
I4 Cu2 N10 C38 -176.9(10) . .
I2 Cu2 N10 C38 64.6(11) . .
Cu3 Cu2 N10 C34 -55.1(13) . .
Cu4 Cu2 N10 C34 68.3(14) . .
I3 Cu2 N10 C34 130.9(10) . .
Cu1 Cu2 N10 C34 -163.6(9) . .
I4 Cu2 N10 C34 8.7(12) . .
I2 Cu2 N10 C34 -109.7(11) . .
O4 C39 N11 N12 -2.4(14) . .
C37 C39 N11 N12 -166.7(14) . .
O4 C40 N12 N11 5.6(12) . .
C41 C40 N12 N11 -178.4(10) . .
O4 C40 N12 Cu6 -179.9(7) . .
C41 C40 N12 Cu6 -3.8(18) . .
C39 N11 N12 C40 -1.8(12) . .
C39 N11 N12 Cu6 -177.2(8) . .
Cu7 Cu6 N12 C40 77.8(11) . .
Cu5 Cu6 N12 C40 -173.1(8) . .
Cu8 Cu6 N12 C40 -66.1(12) . .
I8 Cu6 N12 C40 6.2(11) . .
I6 Cu6 N12 C40 127.4(10) . .
I7 Cu6 N12 C40 -114.8(10) . .
Cu7 Cu6 N12 N11 -108.1(7) . .
Cu5 Cu6 N12 N11 1.0(9) . .
Cu8 Cu6 N12 N11 108.0(7) . .
I8 Cu6 N12 N11 -179.7(6) . .
I6 Cu6 N12 N11 -58.5(7) . .
I7 Cu6 N12 N11 59.3(7) . .
C55 C59 N13 C58 2.4(17) . .
C55 C59 N13 Cu3 -174.4(9) . 1_455
C57 C58 N13 C59 -2.3(18) . .
C57 C58 N13 Cu3 174.4(9) . 1_455
O6 C54 N14 N15 3.6(19) . .
C55 C54 N14 N15 172.7(13) . .
O6 C53 N15 N14 -5.7(16) . .
C45 C53 N15 N14 -174.5(14) . .
C54 N14 N15 C53 1.3(19) . .
C62 C63 N16 C64 -1.9(17) . .
C62 C63 N16 Cu7 -176.6(9) . 4_566
C65 C64 N16 C63 2.7(18) . .
C65 C64 N16 Cu7 177.4(10) . 4_566
O5 C61 N17 N18 -4.0(14) . .
C62 C61 N17 N18 178.2(13) . .
O5 C60 N18 N17 -1.4(15) . .
C43 C60 N18 N17 178.5(12) . .
C61 N17 N18 C60 3.2(15) . .
N3 C7 O1 C6 0.5(11) . .
C8 C7 O1 C6 178.7(9) . .
N2 C6 O1 C7 0.5(11) . .
C4 C6 O1 C7 177.3(9) . .
N9 C20 O2 C21 9.5(18) . .
C10 C20 O2 C21 -178.6(14) . .
N8 C21 O2 C20 -7(2) . .
C22 C21 O2 C20 -179.9(18) . .
N5 C28 O3 C27 0.3(13) . .
C29 C28 O3 C27 -179.0(10) . .
N6 C27 O3 C28 0.5(13) . .
C12 C27 O3 C28 177.0(10) . .
N12 C40 O4 C39 -6.6(13) . .
C41 C40 O4 C39 176.9(10) . .
N11 C39 O4 C40 5.6(14) . .
C37 C39 O4 C40 172.3(11) . .
N17 C61 O5 C60 3.1(13) . .
C62 C61 O5 C60 -178.8(10) . .
N18 C60 O5 C61 -0.9(13) . .
C43 C60 O5 C61 179.2(9) . .
N14 C54 O6 C53 -6.7(15) . .
C55 C54 O6 C53 -177.3(10) . .
N15 C53 O6 C54 7.6(13) . .
C45 C53 O6 C54 178.4(9) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.004 0.246 7436 2998 ' '
