#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:34:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180268 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/54/7115416.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_7115416
loop_
_publ_author_name
'Jun-Hao Wang'
'Mian Li'
'Ji Zheng'
'Xiao-Chun Huang'
'Dan Li'
_publ_section_title
;
 A dual-emitting Cu6-Cu2-Cu6 cluster as a self-calibrated, wide-range
 luminescent molecular thermometer
;
_journal_name_full               Chem.Commun.
_journal_page_first              9115
_journal_paper_doi               10.1039/C4cc04100C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C57 H69 Cu7 I N15 O0'
_chemical_formula_weight         1535.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.321(8)
_cell_angle_beta                 99.053(6)
_cell_angle_gamma                100.587(7)
_cell_formula_units_Z            2
_cell_length_a                   9.0947(6)
_cell_length_b                   16.4229(16)
_cell_length_c                   23.0642(18)
_cell_measurement_reflns_used    10777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4188
_cell_measurement_theta_min      2.7911
_cell_volume                     3238.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         3.940
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0466
_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)+(0.1300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                9296
_reflns_number_total             11390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04100c2.cif
_cod_data_source_block           dimer-100K
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7115416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.18626(4) 1.10671(2) 0.060914(17) 0.02125(14) Uani 1 1 d .
Cu7 Cu 0.06220(8) 0.94576(4) 0.02056(3) 0.01572(18) Uani 1 1 d .
Cu1 Cu 0.71520(8) 0.54655(5) 0.18706(3) 0.01825(19) Uani 1 1 d .
Cu3 Cu 0.95015(8) 0.56275(5) 0.30963(3) 0.01866(19) Uani 1 1 d .
Cu2 Cu 0.82706(8) 0.72659(5) 0.28982(3) 0.01753(19) Uani 1 1 d .
Cu6 Cu 0.57331(8) 0.53240(5) 0.39246(3) 0.02022(19) Uani 1 1 d .
Cu5 Cu 0.48355(8) 0.70536(5) 0.36045(3) 0.01905(19) Uani 1 1 d .
Cu4 Cu 0.36814(8) 0.52434(5) 0.26592(3) 0.01903(19) Uani 1 1 d .
N8 N 0.9750(6) 0.7382(3) 0.3584(2) 0.0196(11) Uani 1 1 d .
N12 N 0.6973(5) 0.7187(3) 0.2176(2) 0.0172(10) Uani 1 1 d .
N7 N 0.5079(6) 0.4269(3) 0.3358(2) 0.0212(11) Uani 1 1 d .
N14 N 0.3395(6) 0.6948(3) 0.2914(2) 0.0185(11) Uani 1 1 d .
N2 N 0.1573(5) 0.8672(3) 0.0625(2) 0.0120(9) Uani 1 1 d .
N11 N 0.6293(6) 0.6368(3) 0.4491(2) 0.0201(11) Uani 1 1 d .
N9 N 1.0231(6) 0.6663(3) 0.3670(2) 0.0187(11) Uani 1 1 d .
N13 N 0.6543(5) 0.6428(3) 0.1723(2) 0.0162(10) Uani 1 1 d .
N10 N 0.6101(6) 0.7107(3) 0.4335(2) 0.0191(11) Uani 1 1 d .
N4 N 0.7887(6) 0.4514(3) 0.1979(2) 0.0191(11) Uani 1 1 d .
N5 N 0.8864(6) 0.4589(3) 0.2526(2) 0.0191(11) Uani 1 1 d .
N3 N 0.5661(6) 0.0368(3) 0.1674(2) 0.0196(11) Uani 1 1 d .
N6 N 0.4272(6) 0.4279(3) 0.2804(2) 0.0184(11) Uani 1 1 d .
N15 N 0.2895(5) 0.6150(3) 0.2508(2) 0.0164(10) Uani 1 1 d .
N1 N 1.2184(6) 0.9196(4) 0.6567(2) 0.0267(12) Uani 1 1 d .
C19 C 1.0344(8) 0.8959(4) 0.4066(3) 0.0297(15) Uani 1 1 d .
H19A H 1.1234 0.9311 0.3978 0.045 Uiso 1 1 calc R
H19B H 1.0215 0.9210 0.4475 0.045 Uiso 1 1 calc R
H19C H 0.9427 0.8937 0.3770 0.045 Uiso 1 1 calc R
C4 C 1.0081(8) 0.9107(5) 0.7092(3) 0.0357(17) Uani 1 1 d .
H4A H 1.0907 0.9469 0.7422 0.054 Uiso 1 1 calc R
H4B H 0.9655 0.8585 0.7205 0.054 Uiso 1 1 calc R
H4C H 0.9278 0.9418 0.7017 0.054 Uiso 1 1 calc R
C23 C 0.7952(8) 0.0455(4) 0.1249(3) 0.0247(14) Uani 1 1 d .
H23A H 0.8617 0.0234 0.1525 0.037 Uiso 1 1 calc R
H23B H 0.8578 0.0872 0.1089 0.037 Uiso 1 1 calc R
H23C H 0.7344 -0.0018 0.0913 0.037 Uiso 1 1 calc R
C49 C 0.6579(6) 0.7805(4) 0.1929(3) 0.0152(12) Uani 1 1 d .
C45 C 0.3664(6) 0.8039(3) 0.0895(2) 0.0119(11) Uani 1 1 d .
C10 C 1.1632(7) 0.7776(4) 0.4403(3) 0.0206(13) Uani 1 1 d .
C43 C 0.1428(6) 0.7795(4) 0.1340(2) 0.0137(11) Uani 1 1 d .
C6 C 1.0452(7) 0.8151(4) 0.5492(3) 0.0222(13) Uani 1 1 d .
H6 H 0.9864 0.7774 0.5124 0.027 Uiso 1 1 calc R
C40 C 0.3784(6) 0.8983(4) 0.0163(3) 0.0172(12) Uani 1 1 d .
H40A H 0.3028 0.9095 -0.0145 0.026 Uiso 1 1 calc R
H40B H 0.4396 0.8620 -0.0035 0.026 Uiso 1 1 calc R
H40C H 0.4454 0.9525 0.0407 0.026 Uiso 1 1 calc R
C41 C 0.2976(6) 0.8534(3) 0.0567(2) 0.0126(11) Uani 1 1 d .
C44 C 0.2865(6) 0.7663(3) 0.1283(2) 0.0126(11) Uani 1 1 d .
H44 H 0.3315 0.7317 0.1506 0.015 Uiso 1 1 calc R
C17 C 1.1363(7) 0.6902(4) 0.4165(3) 0.0205(13) Uani 1 1 d .
C13 C 0.7007(7) 0.6582(4) 0.5083(3) 0.0218(13) Uani 1 1 d .
C22 C 0.6892(7) 0.0887(4) 0.1592(3) 0.0192(13) Uani 1 1 d .
C26 C 0.4988(7) 0.1585(4) 0.2249(3) 0.0175(12) Uani 1 1 d .
C37 C 0.7750(7) 0.3743(4) 0.1625(3) 0.0186(12) Uani 1 1 d .
C55 C 0.1554(6) 0.7031(4) 0.2171(2) 0.0155(12) Uani 1 1 d .
C25 C 0.6239(7) 0.2098(4) 0.2152(3) 0.0188(13) Uani 1 1 d .
H25 H 0.6436 0.2698 0.2319 0.023 Uiso 1 1 calc R
C51 C 0.5899(6) 0.6596(4) 0.1216(3) 0.0165(12) Uani 1 1 d .
C11 C 0.7251(7) 0.7464(4) 0.5318(3) 0.0206(13) Uani 1 1 d .
C24 C 0.7226(7) 0.1771(4) 0.1819(3) 0.0180(12) Uani 1 1 d .
C28 C 0.8606(7) 0.2346(4) 0.1708(3) 0.0224(14) Uani 1 1 d .
H28A H 0.9548 0.2233 0.1925 0.027 Uiso 1 1 calc R
H28B H 0.8613 0.2204 0.1269 0.027 Uiso 1 1 calc R
C2 C 1.2816(7) 0.9033(4) 0.6080(3) 0.0221(13) Uani 1 1 d .
C32 C 0.3759(7) 0.3457(4) 0.2481(3) 0.0208(13) Uani 1 1 d .
C15 C 0.6713(8) 0.8681(4) 0.4795(3) 0.0274(14) Uani 1 1 d .
H15A H 0.7752 0.8968 0.4787 0.041 Uiso 1 1 calc R
H15B H 0.6386 0.8988 0.5147 0.041 Uiso 1 1 calc R
H15C H 0.6017 0.8675 0.4423 0.041 Uiso 1 1 calc R
C9 C 0.8077(7) 0.7969(4) 0.5940(3) 0.0242(14) Uani 1 1 d .
H9A H 0.7982 0.7597 0.6224 0.029 Uiso 1 1 calc R
H9B H 0.7580 0.8445 0.6072 0.029 Uiso 1 1 calc R
C48 C 0.6881(8) 0.8714(4) 0.2297(3) 0.0259(14) Uani 1 1 d .
H48A H 0.6612 0.8721 0.2693 0.039 Uiso 1 1 calc R
H48B H 0.6262 0.9031 0.2083 0.039 Uiso 1 1 calc R
H48C H 0.7966 0.8983 0.2355 0.039 Uiso 1 1 calc R
C56 C 0.1787(6) 0.6204(4) 0.2060(3) 0.0168(12) Uani 1 1 d .
C20 C 0.3340(7) 0.0085(4) 0.2046(3) 0.0229(13) Uani 1 1 d .
H20A H 0.2425 0.0170 0.1800 0.034 Uiso 1 1 calc R
H20B H 0.3240 0.0181 0.2470 0.034 Uiso 1 1 calc R
H20C H 0.3455 -0.0501 0.1899 0.034 Uiso 1 1 calc R
C35 C 0.9283(7) 0.3834(4) 0.2485(3) 0.0195(13) Uani 1 1 d .
C3 C 1.0702(7) 0.8874(4) 0.6526(3) 0.0242(14) Uani 1 1 d .
C7 C 0.9760(7) 0.8334(4) 0.5980(3) 0.0214(13) Uani 1 1 d .
C50 C 0.5904(6) 0.7471(4) 0.1319(3) 0.0155(12) Uani 1 1 d .
C33 C 0.2874(8) 0.3266(5) 0.1834(3) 0.0312(16) Uani 1 1 d .
H33A H 0.1797 0.3267 0.1837 0.047 Uiso 1 1 calc R
H33B H 0.2953 0.2703 0.1609 0.047 Uiso 1 1 calc R
H33C H 0.3298 0.3705 0.1640 0.047 Uiso 1 1 calc R
C8 C 1.2716(7) 0.8314(5) 0.4974(3) 0.0264(15) Uani 1 1 d .
H8A H 1.3189 0.8864 0.4898 0.032 Uiso 1 1 calc R
H8B H 1.3543 0.8018 0.5070 0.032 Uiso 1 1 calc R
C36 C 0.8621(7) 0.3286(4) 0.1916(3) 0.0191(13) Uani 1 1 d .
C31 C 0.5060(7) 0.3455(4) 0.3366(3) 0.0195(13) Uani 1 1 d .
C39 C -0.0720(7) 0.8509(4) 0.1064(3) 0.0226(14) Uani 1 1 d .
H39A H -0.0597 0.8984 0.1420 0.034 Uiso 1 1 calc R
H39B H -0.1410 0.8003 0.1109 0.034 Uiso 1 1 calc R
H39C H -0.1151 0.8668 0.0698 0.034 Uiso 1 1 calc R
C27 C 0.3902(7) 0.1952(4) 0.2630(3) 0.0217(13) Uani 1 1 d .
H27A H 0.2840 0.1728 0.2396 0.026 Uiso 1 1 calc R
H27B H 0.3976 0.1739 0.3002 0.026 Uiso 1 1 calc R
C54 C 0.2597(7) 0.7475(4) 0.2711(3) 0.0161(12) Uani 1 1 d .
C14 C 0.6690(6) 0.7782(4) 0.4835(3) 0.0172(12) Uani 1 1 d .
C29 C 0.4200(7) 0.2902(4) 0.2811(3) 0.0196(13) Uani 1 1 d .
C47 C 0.0572(7) 0.7408(4) 0.1767(3) 0.0188(13) Uani 1 1 d .
H47A H 0.0188 0.7857 0.2020 0.023 Uiso 1 1 calc R
H47B H -0.0322 0.6957 0.1526 0.023 Uiso 1 1 calc R
C46 C 0.5279(6) 0.7930(4) 0.0868(3) 0.0161(12) Uani 1 1 d .
H46A H 0.5287 0.7606 0.0454 0.019 Uiso 1 1 calc R
H46B H 0.5962 0.8502 0.0944 0.019 Uiso 1 1 calc R
C18 C 1.0585(7) 0.8052(4) 0.4027(3) 0.0190(13) Uani 1 1 d .
C5 C 1.1987(6) 0.8501(4) 0.5523(3) 0.0204(13) Uani 1 1 d .
C53 C 0.2932(8) 0.8402(4) 0.3028(3) 0.0249(14) Uani 1 1 d .
H53A H 0.3314 0.8476 0.3462 0.037 Uiso 1 1 calc R
H53B H 0.1995 0.8615 0.2971 0.037 Uiso 1 1 calc R
H53C H 0.3707 0.8723 0.2860 0.037 Uiso 1 1 calc R
C34 C 1.0255(8) 0.3684(4) 0.3020(3) 0.0278(15) Uani 1 1 d .
H34A H 1.0781 0.4234 0.3302 0.042 Uiso 1 1 calc R
H34B H 1.1012 0.3374 0.2884 0.042 Uiso 1 1 calc R
H34C H 0.9610 0.3344 0.3226 0.042 Uiso 1 1 calc R
C52 C 0.5250(8) 0.5898(4) 0.0641(3) 0.0298(15) Uani 1 1 d .
H52A H 0.5980 0.5905 0.0371 0.045 Uiso 1 1 calc R
H52B H 0.4288 0.5993 0.0439 0.045 Uiso 1 1 calc R
H52C H 0.5059 0.5342 0.0741 0.045 Uiso 1 1 calc R
C30 C 0.5901(8) 0.3223(5) 0.3895(3) 0.0304(15) Uani 1 1 d .
H30A H 0.6496 0.3745 0.4192 0.046 Uiso 1 1 calc R
H30B H 0.6591 0.2865 0.3757 0.046 Uiso 1 1 calc R
H30C H 0.5168 0.2907 0.4082 0.046 Uiso 1 1 calc R
C12 C 0.7406(8) 0.5914(5) 0.5395(3) 0.0329(16) Uani 1 1 d .
H12A H 0.6892 0.5344 0.5139 0.049 Uiso 1 1 calc R
H12B H 0.7073 0.5994 0.5784 0.049 Uiso 1 1 calc R
H12C H 0.8515 0.5966 0.5468 0.049 Uiso 1 1 calc R
C38 C 0.6714(8) 0.3456(5) 0.1010(3) 0.0322(16) Uani 1 1 d .
H38A H 0.5893 0.2973 0.1002 0.048 Uiso 1 1 calc R
H38B H 0.7302 0.3280 0.0703 0.048 Uiso 1 1 calc R
H38C H 0.6272 0.3930 0.0924 0.048 Uiso 1 1 calc R
C16 C 1.2100(8) 0.6265(4) 0.4395(3) 0.0281(15) Uani 1 1 d .
H16A H 1.1520 0.6035 0.4670 0.042 Uiso 1 1 calc R
H16B H 1.3148 0.6542 0.4613 0.042 Uiso 1 1 calc R
H16C H 1.2119 0.5799 0.4053 0.042 Uiso 1 1 calc R
C1 C 1.4493(7) 0.9429(5) 0.6167(3) 0.0338(16) Uani 1 1 d .
H1A H 1.4631 0.9830 0.5910 0.051 Uiso 1 1 calc R
H1B H 1.5043 0.8978 0.6055 0.051 Uiso 1 1 calc R
H1C H 1.4895 0.9736 0.6593 0.051 Uiso 1 1 calc R
C21 C 0.4723(7) 0.0707(4) 0.1996(3) 0.0190(13) Uani 1 1 d .
C57 C 0.1073(7) 0.5450(4) 0.1545(3) 0.0216(13) Uani 1 1 d .
H57A H 0.1728 0.5410 0.1245 0.032 Uiso 1 1 calc R
H57B H 0.0070 0.5512 0.1356 0.032 Uiso 1 1 calc R
H57C H 0.0950 0.4930 0.1693 0.032 Uiso 1 1 calc R
C42 C 0.0809(6) 0.8312(3) 0.1011(2) 0.0115(11) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cu7 I1 Cu7 59.17(3) 2_575 .
N2 Cu7 Cu7 173.36(13) . 2_575
N2 Cu7 I1 122.78(14) . 2_575
Cu7 Cu7 I1 60.46(3) 2_575 2_575
N2 Cu7 I1 116.07(14) . .
Cu7 Cu7 I1 60.36(3) 2_575 .
I1 Cu7 I1 120.83(3) 2_575 .
N13 Cu1 N4 175.1(2) . .
N5 Cu3 N9 177.4(2) . .
N12 Cu2 N8 173.7(2) . .
N11 Cu6 N7 177.4(2) . .
N14 Cu5 N10 173.5(2) . .
N15 Cu4 N6 174.3(2) . .
C18 N8 N9 108.1(5) . .
C18 N8 Cu2 133.9(4) . .
N9 N8 Cu2 117.9(4) . .
C49 N12 N13 107.4(4) . .
C49 N12 Cu2 130.1(4) . .
N13 N12 Cu2 120.8(4) . .
C31 N7 N6 108.3(5) . .
C31 N7 Cu6 135.7(4) . .
N6 N7 Cu6 115.6(4) . .
C54 N14 N15 107.7(5) . .
C54 N14 Cu5 134.4(4) . .
N15 N14 Cu5 117.8(4) . .
C41 N2 C42 119.8(4) . .
C41 N2 Cu7 121.9(4) . .
C42 N2 Cu7 118.2(3) . .
C13 N11 N10 107.7(5) . .
C13 N11 Cu6 130.8(4) . .
N10 N11 Cu6 121.4(4) . .
C17 N9 N8 107.8(5) . .
C17 N9 Cu3 131.0(4) . .
N8 N9 Cu3 120.7(4) . .
C51 N13 N12 108.1(4) . .
C51 N13 Cu1 131.8(4) . .
N12 N13 Cu1 119.4(4) . .
N11 N10 C14 108.6(4) . .
N11 N10 Cu5 120.0(4) . .
C14 N10 Cu5 130.1(4) . .
C37 N4 N5 108.5(5) . .
C37 N4 Cu1 133.6(4) . .
N5 N4 Cu1 117.8(4) . .
C35 N5 N4 106.5(5) . .
C35 N5 Cu3 132.7(4) . .
N4 N5 Cu3 120.4(4) . .
C21 N3 C22 119.0(5) . .
C32 N6 N7 107.0(5) . .
C32 N6 Cu4 129.1(4) . .
N7 N6 Cu4 122.2(4) . .
C56 N15 N14 107.9(4) . .
C56 N15 Cu4 132.0(4) . .
N14 N15 Cu4 120.0(4) . .
C3 N1 C2 120.2(5) . .
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 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N12 C49 C50 110.3(5) . .
N12 C49 C48 121.4(5) . .
C50 C49 C48 128.3(5) . .
C41 C45 C44 118.7(5) . .
C41 C45 C46 121.6(5) . .
C44 C45 C46 119.6(5) . .
C17 C10 C18 105.1(5) . .
C17 C10 C8 128.3(6) . .
C18 C10 C8 126.4(6) . .
C44 C43 C42 118.2(5) . .
C44 C43 C47 120.9(5) . .
C42 C43 C47 120.8(5) . .
C7 C6 C5 122.0(6) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C41 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C41 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N2 C41 C45 121.1(5) . .
N2 C41 C40 117.1(5) . .
C45 C41 C40 121.7(5) . .
C43 C44 C45 120.5(5) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
N9 C17 C10 109.6(5) . .
N9 C17 C16 121.3(6) . .
C10 C17 C16 129.0(6) . .
N11 C13 C11 109.8(5) . .
N11 C13 C12 121.1(6) . .
C11 C13 C12 129.1(6) . .
N3 C22 C24 122.8(5) . .
N3 C22 C23 116.3(5) . .
C24 C22 C23 120.9(6) . .
C25 C26 C21 117.7(5) . .
C25 C26 C27 121.8(5) . .
C21 C26 C27 120.5(5) . .
N4 C37 C36 110.4(5) . .
N4 C37 C38 121.1(5) . .
C36 C37 C38 128.5(6) . .
C56 C55 C54 104.9(5) . .
C56 C55 C47 128.1(5) . .
C54 C55 C47 126.5(5) . .
C26 C25 C24 122.0(6) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
N13 C51 C50 110.0(5) . .
N13 C51 C52 121.5(5) . .
C50 C51 C52 128.6(5) . .
C14 C11 C13 105.6(5) . .
C14 C11 C9 127.1(6) . .
C13 C11 C9 127.1(6) . .
C25 C24 C22 116.5(5) . .
C25 C24 C28 121.6(5) . .
C22 C24 C28 121.8(5) . .
C36 C28 C24 112.7(5) . .
C36 C28 H28A 109.0 . .
C24 C28 H28A 109.0 . .
C36 C28 H28B 109.0 . .
C24 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
N1 C2 C5 122.2(6) . .
N1 C2 C1 116.5(5) . .
C5 C2 C1 121.3(5) . .
N6 C32 C29 111.3(5) . .
N6 C32 C33 119.1(5) . .
C29 C32 C33 129.6(6) . .
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 . .
C11 C9 C7 113.5(5) . .
C11 C9 H9A 108.9 . .
C7 C9 H9A 108.9 . .
C11 C9 H9B 108.9 . .
C7 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C49 C48 H48A 109.5 . .
C49 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C49 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N15 C56 C55 109.5(5) . .
N15 C56 C57 120.1(5) . .
C55 C56 C57 130.4(5) . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N5 C35 C36 109.9(5) . .
N5 C35 C34 119.9(6) . .
C36 C35 C34 130.2(5) . .
N1 C3 C7 121.9(5) . .
N1 C3 C4 116.6(6) . .
C7 C3 C4 121.5(6) . .
C6 C7 C3 116.7(6) . .
C6 C7 C9 121.9(5) . .
C3 C7 C9 121.4(5) . .
C49 C50 C51 104.3(5) . .
C49 C50 C46 128.4(5) . .
C51 C50 C46 127.3(5) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C10 C8 C5 114.7(5) . .
C10 C8 H8A 108.6 . .
C5 C8 H8A 108.6 . .
C10 C8 H8B 108.6 . .
C5 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C37 C36 C35 104.7(5) . .
C37 C36 C28 126.9(6) . .
C35 C36 C28 127.4(5) . .
N7 C31 C29 110.0(5) . .
N7 C31 C30 121.9(6) . .
C29 C31 C30 128.1(5) . .
C42 C39 H39A 109.5 . .
C42 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C42 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C29 C27 C26 115.1(5) . .
C29 C27 H27A 108.5 . .
C26 C27 H27A 108.5 . .
C29 C27 H27B 108.5 . .
C26 C27 H27B 108.5 . .
H27A C27 H27B 107.5 . .
N14 C54 C55 109.9(5) . .
N14 C54 C53 121.0(5) . .
C55 C54 C53 129.0(5) . .
N10 C14 C11 108.4(5) . .
N10 C14 C15 120.8(5) . .
C11 C14 C15 130.7(6) . .
C32 C29 C31 103.4(5) . .
C32 C29 C27 129.2(6) . .
C31 C29 C27 127.4(6) . .
C55 C47 C43 112.3(4) . .
C55 C47 H47A 109.1 . .
C43 C47 H47A 109.1 . .
C55 C47 H47B 109.1 . .
C43 C47 H47B 109.1 . .
H47A C47 H47B 107.9 . .
C50 C46 C45 113.7(4) . .
C50 C46 H46A 108.8 . .
C45 C46 H46A 108.8 . .
C50 C46 H46B 108.8 . .
C45 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
N8 C18 C10 109.4(5) . .
N8 C18 C19 121.7(5) . .
C10 C18 C19 128.9(6) . .
C6 C5 C2 116.9(5) . .
C6 C5 C8 121.2(5) . .
C2 C5 C8 121.9(5) . .
C54 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C54 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
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 . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N3 C21 C26 121.9(6) . .
N3 C21 C20 115.6(5) . .
C26 C21 C20 122.5(5) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N2 C42 C43 121.6(4) . .
N2 C42 C39 116.9(5) . .
C43 C42 C39 121.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu7 2.5762(8) 2_575
I1 Cu7 2.5787(9) .
Cu7 N2 2.006(4) .
Cu7 Cu7 2.5451(13) 2_575
Cu7 I1 2.5762(8) 2_575
Cu1 N13 1.847(5) .
Cu1 N4 1.857(5) .
Cu3 N5 1.847(5) .
Cu3 N9 1.853(5) .
Cu2 N12 1.849(5) .
Cu2 N8 1.859(5) .
Cu6 N11 1.850(5) .
Cu6 N7 1.863(5) .
Cu5 N14 1.851(5) .
Cu5 N10 1.860(5) .
Cu4 N15 1.839(5) .
Cu4 N6 1.841(5) .
N8 C18 1.342(8) .
N8 N9 1.374(7) .
N12 C49 1.341(7) .
N12 N13 1.391(7) .
N7 C31 1.338(8) .
N7 N6 1.376(7) .
N14 C54 1.339(7) .
N14 N15 1.388(7) .
N2 C41 1.357(7) .
N2 C42 1.377(7) .
N11 C13 1.357(8) .
N11 N10 1.371(7) .
N9 C17 1.343(8) .
N13 C51 1.330(7) .
N10 C14 1.374(8) .
N4 C37 1.325(8) .
N4 N5 1.391(7) .
N5 C35 1.352(7) .
N3 C21 1.337(8) .
N3 C22 1.341(8) .
N6 C32 1.352(8) .
N15 C56 1.354(7) .
N1 C3 1.335(8) .
N1 C2 1.339(8) .
C19 C18 1.531(9) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C4 C3 1.505(9) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C23 C22 1.519(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C49 C50 1.390(8) .
C49 C48 1.504(8) .
C45 C41 1.387(8) .
C45 C44 1.408(7) .
C45 C46 1.521(7) .
C10 C17 1.384(9) .
C10 C18 1.390(8) .
C10 C8 1.504(9) .
C43 C44 1.386(7) .
C43 C42 1.389(8) .
C43 C47 1.518(7) .
C6 C7 1.379(8) .
C6 C5 1.393(8) .
C6 H6 0.9500 .
C40 C41 1.503(7) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C44 H44 0.9500 .
C17 C16 1.486(9) .
C13 C11 1.395(9) .
C13 C12 1.503(9) .
C22 C24 1.392(8) .
C26 C25 1.364(8) .
C26 C21 1.395(8) .
C26 C27 1.541(8) .
C37 C36 1.382(8) .
C37 C38 1.501(9) .
C55 C56 1.389(8) .
C55 C54 1.403(8) .
C55 C47 1.494(8) .
C25 C24 1.379(8) .
C25 H25 0.9500 .
C51 C50 1.405(8) .
C51 C52 1.508(9) .
C11 C14 1.394(8) .
C11 C9 1.496(8) .
C24 C28 1.518(8) .
C28 C36 1.512(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C2 C5 1.398(8) .
C2 C1 1.508(9) .
C32 C29 1.379(8) .
C32 C33 1.517(9) .
C15 C14 1.495(9) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C9 C7 1.519(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C56 C57 1.484(8) .
C20 C21 1.504(9) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C35 C36 1.394(9) .
C35 C34 1.494(9) .
C3 C7 1.418(9) .
C50 C46 1.510(8) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C8 C5 1.520(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C31 C29 1.415(9) .
C31 C30 1.493(9) .
C39 C42 1.502(7) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C27 C29 1.488(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C54 C53 1.493(8) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
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
Cu7 I1 Cu7 N2 -173.66(14) 2_575 .
Cu7 I1 Cu7 I1 0.0 2_575 2_575
N12 Cu2 N8 C18 80(2) . .
N12 Cu2 N8 N9 -95(2) . .
N8 Cu2 N12 C49 -74(2) . .
N8 Cu2 N12 N13 89(2) . .
N11 Cu6 N7 C31 -98(5) . .
N11 Cu6 N7 N6 74(5) . .
N10 Cu5 N14 C54 95(2) . .
N10 Cu5 N14 N15 -81(2) . .
Cu7 Cu7 N2 C41 -126.0(11) 2_575 .
I1 Cu7 N2 C41 116.5(4) 2_575 .
I1 Cu7 N2 C41 -69.9(4) . .
Cu7 Cu7 N2 C42 49.7(14) 2_575 .
I1 Cu7 N2 C42 -67.8(4) 2_575 .
I1 Cu7 N2 C42 105.8(4) . .
N7 Cu6 N11 C13 103(5) . .
N7 Cu6 N11 N10 -82(5) . .
C18 N8 N9 C17 -0.2(6) . .
Cu2 N8 N9 C17 175.9(4) . .
C18 N8 N9 Cu3 -172.7(4) . .
Cu2 N8 N9 Cu3 3.4(6) . .
N5 Cu3 N9 C17 -39(5) . .
N5 Cu3 N9 N8 132(5) . .
C49 N12 N13 C51 -0.3(6) . .
Cu2 N12 N13 C51 -166.7(4) . .
C49 N12 N13 Cu1 171.5(4) . .
Cu2 N12 N13 Cu1 5.0(6) . .
N4 Cu1 N13 C51 66(3) . .
N4 Cu1 N13 N12 -104(3) . .
C13 N11 N10 C14 -0.5(6) . .
Cu6 N11 N10 C14 -176.7(4) . .
C13 N11 N10 Cu5 -168.2(4) . .
Cu6 N11 N10 Cu5 15.6(6) . .
N14 Cu5 N10 N11 67(2) . .
N14 Cu5 N10 C14 -98(2) . .
N13 Cu1 N4 C37 -75(3) . .
N13 Cu1 N4 N5 101(3) . .
C37 N4 N5 C35 -0.7(6) . .
Cu1 N4 N5 C35 -177.7(4) . .
C37 N4 N5 Cu3 172.8(4) . .
Cu1 N4 N5 Cu3 -4.2(5) . .
N9 Cu3 N5 C35 42(5) . .
N9 Cu3 N5 N4 -129(5) . .
C31 N7 N6 C32 0.4(6) . .
Cu6 N7 N6 C32 -173.6(4) . .
C31 N7 N6 Cu4 167.1(4) . .
Cu6 N7 N6 Cu4 -6.9(6) . .
N15 Cu4 N6 C32 51(2) . .
N15 Cu4 N6 N7 -112(2) . .
C54 N14 N15 C56 -0.2(6) . .
Cu5 N14 N15 C56 176.3(3) . .
C54 N14 N15 Cu4 -177.2(4) . .
Cu5 N14 N15 Cu4 -0.8(5) . .
N6 Cu4 N15 C56 -52(2) . .
N6 Cu4 N15 N14 124(2) . .
N13 N12 C49 C50 -0.3(6) . .
Cu2 N12 C49 C50 164.4(4) . .
N13 N12 C49 C48 179.9(5) . .
Cu2 N12 C49 C48 -15.3(8) . .
C42 N2 C41 C45 -0.4(8) . .
Cu7 N2 C41 C45 175.2(4) . .
C42 N2 C41 C40 -176.9(5) . .
Cu7 N2 C41 C40 -1.3(7) . .
C44 C45 C41 N2 1.3(8) . .
C46 C45 C41 N2 -175.7(5) . .
C44 C45 C41 C40 177.6(5) . .
C46 C45 C41 C40 0.6(8) . .
C42 C43 C44 C45 -0.6(8) . .
C47 C43 C44 C45 -178.7(5) . .
C41 C45 C44 C43 -0.8(8) . .
C46 C45 C44 C43 176.3(5) . .
N8 N9 C17 C10 -0.2(6) . .
Cu3 N9 C17 C10 171.2(4) . .
N8 N9 C17 C16 177.9(5) . .
Cu3 N9 C17 C16 -10.7(8) . .
C18 C10 C17 N9 0.6(6) . .
C8 C10 C17 N9 175.7(5) . .
C18 C10 C17 C16 -177.3(6) . .
C8 C10 C17 C16 -2.3(10) . .
N10 N11 C13 C11 1.3(7) . .
Cu6 N11 C13 C11 177.1(4) . .
N10 N11 C13 C12 -179.2(5) . .
Cu6 N11 C13 C12 -3.5(9) . .
C21 N3 C22 C24 -1.3(9) . .
C21 N3 C22 C23 177.0(5) . .
N5 N4 C37 C36 -0.4(7) . .
Cu1 N4 C37 C36 175.9(4) . .
N5 N4 C37 C38 177.6(5) . .
Cu1 N4 C37 C38 -6.1(9) . .
C21 C26 C25 C24 -0.4(9) . .
C27 C26 C25 C24 179.0(6) . .
N12 N13 C51 C50 0.7(6) . .
Cu1 N13 C51 C50 -169.5(4) . .
N12 N13 C51 C52 -177.6(5) . .
Cu1 N13 C51 C52 12.1(8) . .
N11 C13 C11 C14 -1.7(7) . .
C12 C13 C11 C14 179.0(6) . .
N11 C13 C11 C9 -176.3(5) . .
C12 C13 C11 C9 4.3(10) . .
C26 C25 C24 C22 -0.7(9) . .
C26 C25 C24 C28 179.4(6) . .
N3 C22 C24 C25 1.6(9) . .
C23 C22 C24 C25 -176.6(5) . .
N3 C22 C24 C28 -178.5(5) . .
C23 C22 C24 C28 3.3(9) . .
C25 C24 C28 C36 -8.5(8) . .
C22 C24 C28 C36 171.6(5) . .
C3 N1 C2 C5 -2.7(9) . .
C3 N1 C2 C1 179.5(6) . .
N7 N6 C32 C29 0.4(6) . .
Cu4 N6 C32 C29 -165.0(4) . .
N7 N6 C32 C33 -177.6(5) . .
Cu4 N6 C32 C33 16.9(8) . .
C14 C11 C9 C7 -80.4(7) . .
C13 C11 C9 C7 93.1(7) . .
N14 N15 C56 C55 -0.1(6) . .
Cu4 N15 C56 C55 176.4(4) . .
N14 N15 C56 C57 177.7(5) . .
Cu4 N15 C56 C57 -5.7(8) . .
C54 C55 C56 N15 0.4(6) . .
C47 C55 C56 N15 172.8(5) . .
C54 C55 C56 C57 -177.2(6) . .
C47 C55 C56 C57 -4.8(10) . .
N4 N5 C35 C36 1.5(6) . .
Cu3 N5 C35 C36 -170.8(4) . .
N4 N5 C35 C34 -175.8(5) . .
Cu3 N5 C35 C34 11.9(8) . .
C2 N1 C3 C7 2.1(10) . .
C2 N1 C3 C4 -178.6(6) . .
C5 C6 C7 C3 -2.3(9) . .
C5 C6 C7 C9 178.4(6) . .
N1 C3 C7 C6 0.4(9) . .
C4 C3 C7 C6 -178.9(6) . .
N1 C3 C7 C9 179.6(6) . .
C4 C3 C7 C9 0.3(10) . .
C11 C9 C7 C6 -4.7(9) . .
C11 C9 C7 C3 176.1(6) . .
N12 C49 C50 C51 0.8(6) . .
C48 C49 C50 C51 -179.5(6) . .
N12 C49 C50 C46 179.5(5) . .
C48 C49 C50 C46 -0.8(9) . .
N13 C51 C50 C49 -0.9(6) . .
C52 C51 C50 C49 177.3(6) . .
N13 C51 C50 C46 -179.7(5) . .
C52 C51 C50 C46 -1.4(9) . .
C17 C10 C8 C5 -96.7(7) . .
C18 C10 C8 C5 77.3(8) . .
N4 C37 C36 C35 1.3(7) . .
C38 C37 C36 C35 -176.5(6) . .
N4 C37 C36 C28 170.6(5) . .
C38 C37 C36 C28 -7.1(10) . .
N5 C35 C36 C37 -1.7(6) . .
C34 C35 C36 C37 175.2(6) . .
N5 C35 C36 C28 -171.0(5) . .
C34 C35 C36 C28 5.9(10) . .
C24 C28 C36 C37 -76.6(7) . .
C24 C28 C36 C35 90.4(7) . .
N6 N7 C31 C29 -1.1(6) . .
Cu6 N7 C31 C29 171.2(4) . .
N6 N7 C31 C30 177.0(5) . .
Cu6 N7 C31 C30 -10.7(9) . .
C25 C26 C27 C29 7.8(9) . .
C21 C26 C27 C29 -172.9(5) . .
N15 N14 C54 C55 0.4(6) . .
Cu5 N14 C54 C55 -175.2(4) . .
N15 N14 C54 C53 -176.2(5) . .
Cu5 N14 C54 C53 8.2(8) . .
C56 C55 C54 N14 -0.5(6) . .
C47 C55 C54 N14 -173.1(5) . .
C56 C55 C54 C53 175.8(6) . .
C47 C55 C54 C53 3.2(9) . .
N11 N10 C14 C11 -0.6(6) . .
Cu5 N10 C14 C11 165.5(4) . .
N11 N10 C14 C15 176.9(5) . .
Cu5 N10 C14 C15 -17.0(8) . .
C13 C11 C14 N10 1.3(6) . .
C9 C11 C14 N10 176.0(5) . .
C13 C11 C14 C15 -175.8(6) . .
C9 C11 C14 C15 -1.2(10) . .
N6 C32 C29 C31 -1.0(6) . .
C33 C32 C29 C31 176.7(6) . .
N6 C32 C29 C27 -179.3(5) . .
C33 C32 C29 C27 -1.5(10) . .
N7 C31 C29 C32 1.3(6) . .
C30 C31 C29 C32 -176.6(6) . .
N7 C31 C29 C27 179.6(5) . .
C30 C31 C29 C27 1.6(10) . .
C26 C27 C29 C32 81.5(8) . .
C26 C27 C29 C31 -96.3(7) . .
C56 C55 C47 C43 -88.9(7) . .
C54 C55 C47 C43 82.0(7) . .
C44 C43 C47 C55 10.1(8) . .
C42 C43 C47 C55 -168.0(5) . .
C49 C50 C46 C45 -82.5(7) . .
C51 C50 C46 C45 95.9(6) . .
C41 C45 C46 C50 172.1(5) . .
C44 C45 C46 C50 -4.9(8) . .
N9 N8 C18 C10 0.6(6) . .
Cu2 N8 C18 C10 -174.6(4) . .
N9 N8 C18 C19 179.9(5) . .
Cu2 N8 C18 C19 4.7(9) . .
C17 C10 C18 N8 -0.8(6) . .
C8 C10 C18 N8 -175.9(5) . .
C17 C10 C18 C19 -180.0(6) . .
C8 C10 C18 C19 4.8(10) . .
C7 C6 C5 C2 1.8(9) . .
C7 C6 C5 C8 -178.0(6) . .
N1 C2 C5 C6 0.8(9) . .
C1 C2 C5 C6 178.5(6) . .
N1 C2 C5 C8 -179.4(6) . .
C1 C2 C5 C8 -1.7(10) . .
C10 C8 C5 C6 3.6(9) . .
C10 C8 C5 C2 -176.2(6) . .
C22 N3 C21 C26 0.0(8) . .
C22 N3 C21 C20 177.8(5) . .
C25 C26 C21 N3 0.8(9) . .
C27 C26 C21 N3 -178.6(5) . .
C25 C26 C21 C20 -176.9(5) . .
C27 C26 C21 C20 3.7(9) . .
C41 N2 C42 C43 -1.0(8) . .
Cu7 N2 C42 C43 -176.8(4) . .
C41 N2 C42 C39 178.5(5) . .
Cu7 N2 C42 C39 2.7(7) . .
C44 C43 C42 N2 1.5(8) . .
C47 C43 C42 N2 179.6(5) . .
C44 C43 C42 C39 -178.0(5) . .
C47 C43 C42 C39 0.1(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 0.500 0.000 216 35 ' '
2 0.127 0.503 0.587 34 2 ' '
3 0.339 0.403 0.699 27 2 ' '
4 0.312 0.213 0.658 7 0 ' '
5 0.666 0.594 0.304 28 2 ' '
6 0.688 0.787 0.342 7 0 ' '
7 0.875 0.495 0.414 31 2 ' '
