#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:34:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180268 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/54/7115418.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_7115418
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'
_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                102.936(3)
_cell_angle_beta                 100.450(3)
_cell_angle_gamma                99.938(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0869(3)
_cell_length_b                   16.4643(6)
_cell_length_c                   23.4304(8)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0710
_cell_measurement_theta_min      3.8280
_cell_volume                     3275.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23126
_diffrn_reflns_theta_full        74.22
_diffrn_reflns_theta_max         74.22
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_correction_T_min  0.2452
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0337
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                10542
_reflns_number_total             12933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04100c2.cif
_cod_data_source_block           2'-RT
_cod_original_cell_volume        3275.59(18)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7115418
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 0.19202(3) 0.100364(14) 0.562319(11) 0.06559(8) Uani 1 1 d .
Cu4 Cu 0.83187(6) -0.27376(3) 0.78870(2) 0.05432(12) Uani 1 1 d .
Cu7 Cu 0.06152(5) -0.05874(3) 0.51686(2) 0.05117(11) Uani 1 1 d .
Cu5 Cu 0.73203(6) -0.45120(3) 0.68555(2) 0.05794(12) Uani 1 1 d .
Cu3 Cu 0.56542(7) -0.46927(3) 0.88756(2) 0.06369(14) Uani 1 1 d .
Cu6 Cu 0.95552(6) -0.43533(3) 0.81119(2) 0.05912(13) Uani 1 1 d .
Cu2 Cu 0.36458(7) -0.48004(3) 0.75940(2) 0.06206(13) Uani 1 1 d .
Cu1 Cu 0.46870(7) -0.30029(3) 0.85456(2) 0.06285(13) Uani 1 1 d .
N3 N 0.6693(3) -0.35565(15) 0.67014(12) 0.0507(6) Uani 1 1 d .
N5 N 0.1560(3) -0.14062(15) 0.55553(11) 0.0435(5) Uani 1 1 d .
N8 N 0.8037(4) -0.54584(16) 0.69873(13) 0.0588(7) Uani 1 1 d .
N10 N 0.5802(3) -0.96256(15) 0.66907(12) 0.0532(6) Uani 1 1 d .
N12 N 0.5942(4) -0.29191(18) 0.92854(13) 0.0609(7) Uani 1 1 d .
C31 C 1.1309(4) -0.3076(2) 0.92067(15) 0.0603(8) Uani 1 1 d .
C48 C 0.6035(4) -0.3388(2) 0.61948(14) 0.0516(7) Uani 1 1 d .
N14 N 0.9736(3) -0.26119(18) 0.85929(12) 0.0563(6) Uani 1 1 d .
N13 N 1.0228(3) -0.33244(18) 0.86959(12) 0.0579(6) Uani 1 1 d .
N15 N 1.1943(4) -0.0728(2) 1.15599(14) 0.0774(9) Uani 1 1 d .
C3 C 0.5040(4) -0.84181(18) 0.72389(15) 0.0525(7) Uani 1 1 d .
C6 C 0.7018(4) -0.91064(19) 0.66230(14) 0.0526(7) Uani 1 1 d .
C30 C 1.1549(4) -0.2201(2) 0.94449(15) 0.0587(8) Uani 1 1 d .
N2 N 0.3294(3) -0.31199(17) 0.78315(12) 0.0575(6) Uani 1 1 d .
N1 N 0.2867(4) -0.38995(17) 0.74213(13) 0.0594(7) Uani 1 1 d .
N4 N 0.7065(3) -0.28160(16) 0.71520(11) 0.0484(5) Uani 1 1 d .
C22 C 0.9578(4) -0.1639(2) 1.09531(15) 0.0628(8) Uani 1 1 d .
N9 N 0.8960(3) -0.53903(17) 0.75327(13) 0.0571(6) Uani 1 1 d .
C50 C 0.6629(3) -0.22003(19) 0.69170(14) 0.0471(6) Uani 1 1 d .
N7 N 0.5031(4) -0.57449(18) 0.83124(13) 0.0618(7) Uani 1 1 d .
C40 C 0.0784(3) -0.17832(19) 0.59023(14) 0.0471(6) Uani 1 1 d .
C35 C 0.6497(4) -0.2255(2) 0.97795(16) 0.0601(8) Uani 1 1 d .
C44 C 0.2993(3) -0.15067(17) 0.55369(12) 0.0399(5) Uani 1 1 d .
C49 C 0.5978(3) -0.25354(18) 0.63070(13) 0.0428(6) Uani 1 1 d .
C43 C 0.3698(3) -0.19882(16) 0.58705(12) 0.0384(5) Uani 1 1 d .
C11 C 0.8696(4) -0.6701(2) 0.69535(16) 0.0553(7) Uani 1 1 d .
C33 C 0.7880(5) -0.2026(3) 1.08874(17) 0.0735(10) Uani 1 1 d .
H33A H 0.7795 -0.2383 1.1163 0.088 Uiso 1 1 calc R
H33B H 0.7362 -0.1568 1.1002 0.088 Uiso 1 1 calc R
N6 N 0.4221(4) -0.57635(17) 0.77558(13) 0.0591(7) Uani 1 1 d .
C5 C 0.7318(4) -0.82203(19) 0.68444(15) 0.0537(7) Uani 1 1 d .
C41 C 0.1421(3) -0.22736(18) 0.62453(13) 0.0445(6) Uani 1 1 d .
C42 C 0.2883(3) -0.23724(18) 0.62199(13) 0.0426(6) Uani 1 1 d .
H42 H 0.3332 -0.2705 0.6442 0.051 Uiso 1 1 calc R
C29 C 1.0526(4) -0.1934(2) 0.90462(15) 0.0584(8) Uani 1 1 d .
C7 C 0.8069(5) -0.9536(2) 0.62934(17) 0.0646(9) Uani 1 1 d .
H7A H 0.8925 -0.9590 0.6579 0.097 Uiso 1 1 calc R
H7B H 0.8434 -0.9199 0.6041 0.097 Uiso 1 1 calc R
H7C H 0.7518 -1.0094 0.6050 0.097 Uiso 1 1 calc R
C12 C 0.7874(4) -0.62443(19) 0.66389(16) 0.0582(8) Uani 1 1 d .
C45 C 0.3800(4) -0.1044(2) 0.51569(15) 0.0530(7) Uani 1 1 d .
H45A H 0.3082 -0.0820 0.4917 0.079 Uiso 1 1 calc R
H45B H 0.4223 -0.1434 0.4898 0.079 Uiso 1 1 calc R
H45C H 0.4612 -0.0583 0.5412 0.079 Uiso 1 1 calc R
C56 C 0.2492(4) -0.2599(2) 0.76206(15) 0.0541(7) Uani 1 1 d .
C16 C 0.5044(4) -0.6560(2) 0.83217(16) 0.0597(8) Uani 1 1 d .
C37 C 0.6890(4) -0.3423(3) 1.00295(16) 0.0636(8) Uani 1 1 d .
C36 C 0.7078(4) -0.2554(3) 1.02580(16) 0.0634(9) Uani 1 1 d .
C25 C 1.2605(4) -0.0911(2) 1.11034(16) 0.0664(9) Uani 1 1 d .
C10 C 0.9344(4) -0.6145(2) 0.75163(16) 0.0561(7) Uani 1 1 d .
C52 C 0.0545(4) -0.2673(2) 0.66500(17) 0.0574(8) Uani 1 1 d .
H52A H 0.0137 -0.2241 0.6887 0.069 Uiso 1 1 calc R
H52B H -0.0316 -0.3122 0.6400 0.069 Uiso 1 1 calc R
N11 N 0.6185(4) -0.36428(19) 0.94437(13) 0.0621(7) Uani 1 1 d .
C23 C 1.0287(4) -0.1821(2) 1.04863(15) 0.0644(9) Uani 1 1 d .
H23 H 0.9726 -0.2194 1.0122 0.077 Uiso 1 1 calc R
C21 C 1.0464(5) -0.1081(3) 1.14946(16) 0.0704(10) Uani 1 1 d .
C46 C 0.5341(3) -0.2064(2) 0.58738(14) 0.0482(6) Uani 1 1 d .
H46A H 0.5389 -0.2357 0.5472 0.058 Uiso 1 1 calc R
H46B H 0.5988 -0.1495 0.5975 0.058 Uiso 1 1 calc R
C51 C 0.6854(6) -0.1314(2) 0.7300(2) 0.0824(12) Uani 1 1 d .
H51A H 0.6338 -0.1326 0.7622 0.124 Uiso 1 1 calc R
H51B H 0.6439 -0.0968 0.7061 0.124 Uiso 1 1 calc R
H51C H 0.7931 -0.1077 0.7465 0.124 Uiso 1 1 calc R
C55 C 0.1529(4) -0.3041(2) 0.70656(15) 0.0523(7) Uani 1 1 d .
C4 C 0.6298(4) -0.78928(19) 0.71565(16) 0.0573(8) Uani 1 1 d .
H4 H 0.6467 -0.7305 0.7314 0.069 Uiso 1 1 calc R
C27 C 1.2594(4) -0.1650(3) 1.00250(17) 0.0695(10) Uani 1 1 d .
H27A H 1.3056 -0.1113 0.9959 0.083 Uiso 1 1 calc R
H27B H 1.3414 -0.1931 1.0138 0.083 Uiso 1 1 calc R
C2 C 0.4832(4) -0.93017(18) 0.69887(13) 0.0496(7) Uani 1 1 d .
C26 C 1.4290(5) -0.0496(3) 1.1216(2) 0.0920(14) Uani 1 1 d .
H26A H 1.4648 -0.0158 1.1626 0.138 Uiso 1 1 calc R
H26B H 1.4425 -0.0136 1.0950 0.138 Uiso 1 1 calc R
H26C H 1.4865 -0.0931 1.1144 0.138 Uiso 1 1 calc R
C19 C 0.2885(6) -0.6790(3) 0.67851(19) 0.0811(12) Uani 1 1 d .
H19A H 0.1960 -0.6579 0.6763 0.122 Uiso 1 1 calc R
H19B H 0.2629 -0.7399 0.6622 0.122 Uiso 1 1 calc R
H19C H 0.3514 -0.6530 0.6558 0.122 Uiso 1 1 calc R
C1 C 0.3480(5) -0.9925(2) 0.70414(17) 0.0635(8) Uani 1 1 d .
H1A H 0.2554 -0.9843 0.6812 0.095 Uiso 1 1 calc R
H1B H 0.3430 -0.9832 0.7456 0.095 Uiso 1 1 calc R
H1C H 0.3592 -1.0498 0.6890 0.095 Uiso 1 1 calc R
C34 C 0.6457(6) -0.1367(3) 0.9745(2) 0.0818(12) Uani 1 1 d .
H34A H 0.7473 -0.1061 0.9765 0.123 Uiso 1 1 calc R
H34B H 0.6081 -0.1083 1.0075 0.123 Uiso 1 1 calc R
H34C H 0.5790 -0.1383 0.9372 0.123 Uiso 1 1 calc R
C14 C 0.3926(5) -0.8065(2) 0.75741(19) 0.0636(9) Uani 1 1 d .
H14A H 0.2900 -0.8281 0.7319 0.076 Uiso 1 1 calc R
H14B H 0.3949 -0.8281 0.7928 0.076 Uiso 1 1 calc R
C54 C 0.1815(4) -0.3853(2) 0.69596(15) 0.0548(7) Uani 1 1 d .
C15 C 0.5887(6) -0.6760(3) 0.8857(2) 0.0834(12) Uani 1 1 d .
H15A H 0.6878 -0.6839 0.8800 0.125 Uiso 1 1 calc R
H15B H 0.5319 -0.7273 0.8913 0.125 Uiso 1 1 calc R
H15C H 0.6013 -0.6296 0.9206 0.125 Uiso 1 1 calc R
C39 C -0.0788(4) -0.1625(3) 0.5911(2) 0.0816(13) Uani 1 1 d .
H39A H -0.0789 -0.1293 0.6304 0.122 Uiso 1 1 calc R
H39B H -0.1513 -0.2162 0.5816 0.122 Uiso 1 1 calc R
H39C H -0.1071 -0.1320 0.5619 0.122 Uiso 1 1 calc R
C8 C 0.8700(5) -0.7635(2) 0.67531(19) 0.0645(9) Uani 1 1 d .
H8A H 0.9630 -0.7737 0.6975 0.077 Uiso 1 1 calc R
H8B H 0.8717 -0.7780 0.6330 0.077 Uiso 1 1 calc R
C28 C 1.0273(6) -0.1057(3) 0.9069(2) 0.0825(12) Uani 1 1 d .
H28A H 1.1096 -0.0736 0.8951 0.124 Uiso 1 1 calc R
H28B H 1.0245 -0.0777 0.9472 0.124 Uiso 1 1 calc R
H28C H 0.9317 -0.1095 0.8800 0.124 Uiso 1 1 calc R
C24 C 1.1816(4) -0.1463(2) 1.05426(15) 0.0590(8) Uani 1 1 d .
C20 C 0.9814(7) -0.0846(4) 1.2035(2) 0.109(2) Uani 1 1 d .
H20A H 1.0598 -0.0458 1.2359 0.163 Uiso 1 1 calc R
H20B H 0.9448 -0.1352 1.2153 0.163 Uiso 1 1 calc R
H20C H 0.8980 -0.0576 1.1940 0.163 Uiso 1 1 calc R
C17 C 0.4224(4) -0.7107(2) 0.77699(16) 0.0571(7) Uani 1 1 d .
C18 C 0.3742(4) -0.6573(2) 0.74275(16) 0.0567(7) Uani 1 1 d .
C13 C 0.6913(6) -0.6527(3) 0.6007(2) 0.0928(15) Uani 1 1 d .
H13A H 0.6526 -0.6057 0.5908 0.139 Uiso 1 1 calc R
H13B H 0.6070 -0.6988 0.5975 0.139 Uiso 1 1 calc R
H13C H 0.7530 -0.6717 0.5734 0.139 Uiso 1 1 calc R
C53 C 0.1162(5) -0.4601(3) 0.6418(2) 0.0808(11) Uani 1 1 d .
H53A H 0.1834 -0.4606 0.6146 0.121 Uiso 1 1 calc R
H53B H 0.0171 -0.4553 0.6220 0.121 Uiso 1 1 calc R
H53C H 0.1062 -0.5122 0.6542 0.121 Uiso 1 1 calc R
C57 C 0.2731(6) -0.1683(2) 0.7958(2) 0.0774(11) Uani 1 1 d .
H57A H 0.3235 -0.1605 0.8370 0.116 Uiso 1 1 calc R
H57B H 0.1756 -0.1528 0.7941 0.116 Uiso 1 1 calc R
H57C H 0.3356 -0.1328 0.7779 0.116 Uiso 1 1 calc R
C9 C 1.0309(6) -0.6296(3) 0.8053(2) 0.0832(12) Uani 1 1 d .
H9A H 1.0811 -0.5757 0.8336 0.125 Uiso 1 1 calc R
H9B H 1.1066 -0.6593 0.7930 0.125 Uiso 1 1 calc R
H9C H 0.9670 -0.6633 0.8238 0.125 Uiso 1 1 calc R
C47 C 0.5483(6) -0.4066(3) 0.5616(2) 0.0942(16) Uani 1 1 d .
H47A H 0.6077 -0.3936 0.5336 0.141 Uiso 1 1 calc R
H47B H 0.4421 -0.4092 0.5455 0.141 Uiso 1 1 calc R
H47C H 0.5593 -0.4608 0.5686 0.141 Uiso 1 1 calc R
C32 C 1.2042(5) -0.3716(3) 0.9449(2) 0.0839(12) Uani 1 1 d .
H32A H 1.1415 -0.3966 0.9681 0.126 Uiso 1 1 calc R
H32B H 1.3040 -0.3436 0.9700 0.126 Uiso 1 1 calc R
H32C H 1.2140 -0.4156 0.9120 0.126 Uiso 1 1 calc R
C38 C 0.7334(6) -0.4077(3) 1.0335(2) 0.0935(14) Uani 1 1 d .
H38A H 0.8424 -0.4027 1.0398 0.140 Uiso 1 1 calc R
H38B H 0.6815 -0.4638 1.0088 0.140 Uiso 1 1 calc R
H38C H 0.7050 -0.3988 1.0716 0.140 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
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 60.682(16) 2_556 .
N4 Cu4 N14 174.18(13) . .
N5 Cu7 I1 124.62(7) . 2_556
N5 Cu7 I1 115.55(7) . .
I1 Cu7 I1 119.318(16) 2_556 .
N5 Cu7 Cu7 171.42(8) . 2_556
I1 Cu7 Cu7 59.912(18) 2_556 2_556
I1 Cu7 Cu7 59.406(19) . 2_556
N3 Cu5 N8 176.77(14) . .
N7 Cu3 N11 177.34(15) . .
N13 Cu6 N9 177.74(14) . .
N1 Cu2 N6 174.11(14) . .
N2 Cu1 N12 175.19(14) . .
C48 N3 N4 107.9(2) . .
C48 N3 Cu5 132.6(2) . .
N4 N3 Cu5 119.12(19) . .
C44 N5 C40 119.8(2) . .
C44 N5 Cu7 122.19(18) . .
C40 N5 Cu7 117.53(18) . .
C12 N8 N9 108.3(3) . .
C12 N8 Cu5 132.8(2) . .
N9 N8 Cu5 118.8(2) . .
C2 N10 C6 119.8(3) . .
C35 N12 N11 107.8(3) . .
C35 N12 Cu1 131.1(3) . .
N11 N12 Cu1 119.9(2) . .
N13 C31 C30 109.9(3) . .
N13 C31 C32 120.6(4) . .
C30 C31 C32 129.6(3) . .
N3 C48 C49 109.9(3) . .
N3 C48 C47 121.4(3) . .
C49 C48 C47 128.6(3) . .
C29 N14 N13 108.0(3) . .
C29 N14 Cu4 133.6(2) . .
N13 N14 Cu4 118.3(2) . .
C31 N13 N14 107.9(3) . .
C31 N13 Cu6 131.8(3) . .
N14 N13 Cu6 119.6(2) . .
C25 N15 C21 119.6(3) . .
C4 C3 C2 116.9(3) . .
C4 C3 C14 121.8(3) . .
C2 C3 C14 121.3(3) . .
N10 C6 C5 122.7(3) . .
N10 C6 C7 115.8(3) . .
C5 C6 C7 121.5(3) . .
C31 C30 C29 105.0(3) . .
C31 C30 C27 128.6(4) . .
C29 C30 C27 126.2(4) . .
C56 N2 N1 108.1(3) . .
C56 N2 Cu1 133.7(2) . .
N1 N2 Cu1 118.1(2) . .
C54 N1 N2 108.2(3) . .
C54 N1 Cu2 131.9(2) . .
N2 N1 Cu2 119.7(2) . .
C50 N4 N3 108.0(2) . .
C50 N4 Cu4 130.1(2) . .
N3 N4 Cu4 120.70(18) . .
C23 C22 C21 117.5(4) . .
C23 C22 C33 121.6(3) . .
C21 C22 C33 120.9(3) . .
C10 N9 N8 107.8(3) . .
C10 N9 Cu6 132.0(3) . .
N8 N9 Cu6 120.1(2) . .
N4 C50 C49 109.5(3) . .
N4 C50 C51 121.0(3) . .
C49 C50 C51 129.5(3) . .
C16 N7 N6 107.4(3) . .
C16 N7 Cu3 135.4(3) . .
N6 N7 Cu3 116.8(2) . .
N5 C40 C41 121.8(2) . .
N5 C40 C39 116.7(3) . .
C41 C40 C39 121.4(3) . .
N12 C35 C36 109.1(3) . .
N12 C35 C34 120.6(4) . .
C36 C35 C34 130.4(4) . .
N5 C44 C43 121.3(2) . .
N5 C44 C45 116.6(2) . .
C43 C44 C45 122.1(2) . .
C48 C49 C50 104.7(3) . .
C48 C49 C46 128.4(3) . .
C50 C49 C46 126.9(3) . .
C42 C43 C44 118.1(2) . .
C42 C43 C46 120.6(2) . .
C44 C43 C46 121.2(2) . .
C12 C11 C10 105.0(3) . .
C12 C11 C8 126.9(3) . .
C10 C11 C8 127.6(3) . .
C36 C33 C22 113.5(3) . .
C36 C33 H33A 108.9 . .
C22 C33 H33A 108.9 . .
C36 C33 H33B 108.9 . .
C22 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C18 N6 N7 109.0(3) . .
C18 N6 Cu2 128.7(2) . .
N7 N6 Cu2 121.4(2) . .
C4 C5 C6 116.7(3) . .
C4 C5 C8 121.3(3) . .
C6 C5 C8 122.0(3) . .
C42 C41 C40 117.7(3) . .
C42 C41 C52 121.2(2) . .
C40 C41 C52 121.1(3) . .
C41 C42 C43 121.3(2) . .
C41 C42 H42 119.3 . .
C43 C42 H42 119.3 . .
N14 C29 C30 109.2(3) . .
N14 C29 C28 121.6(3) . .
C30 C29 C28 129.2(3) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N8 C12 C11 109.5(3) . .
N8 C12 C13 121.6(3) . .
C11 C12 C13 128.9(3) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N2 C56 C55 109.3(3) . .
N2 C56 C57 121.4(3) . .
C55 C56 C57 129.2(3) . .
N7 C16 C17 109.4(3) . .
N7 C16 C15 121.0(3) . .
C17 C16 C15 129.6(3) . .
N11 C37 C36 109.0(3) . .
N11 C37 C38 121.1(4) . .
C36 C37 C38 129.8(4) . .
C37 C36 C35 105.8(3) . .
C37 C36 C33 127.2(4) . .
C35 C36 C33 126.8(4) . .
N15 C25 C24 122.8(4) . .
N15 C25 C26 116.4(3) . .
C24 C25 C26 120.8(4) . .
N9 C10 C11 109.4(3) . .
N9 C10 C9 121.4(3) . .
C11 C10 C9 129.2(3) . .
C55 C52 C41 112.7(2) . .
C55 C52 H52A 109.0 . .
C41 C52 H52A 109.0 . .
C55 C52 H52B 109.0 . .
C41 C52 H52B 109.0 . .
H52A C52 H52B 107.8 . .
C37 N11 N12 108.3(3) . .
C37 N11 Cu3 130.7(3) . .
N12 N11 Cu3 120.9(2) . .
C22 C23 C24 121.7(3) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
N15 C21 C22 122.0(4) . .
N15 C21 C20 116.0(3) . .
C22 C21 C20 122.0(4) . .
C49 C46 C43 114.2(2) . .
C49 C46 H46A 108.7 . .
C43 C46 H46A 108.7 . .
C49 C46 H46B 108.7 . .
C43 C46 H46B 108.7 . .
H46A C46 H46B 107.6 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C54 C55 C56 104.8(3) . .
C54 C55 C52 128.3(3) . .
C56 C55 C52 126.5(3) . .
C3 C4 C5 121.6(3) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C30 C27 C24 114.6(3) . .
C30 C27 H27A 108.6 . .
C24 C27 H27A 108.6 . .
C30 C27 H27B 108.6 . .
C24 C27 H27B 108.6 . .
H27A C27 H27B 107.6 . .
N10 C2 C3 122.1(3) . .
N10 C2 C1 116.8(3) . .
C3 C2 C1 121.1(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
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 . .
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 . .
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 . .
C17 C14 C3 115.2(3) . .
C17 C14 H14A 108.5 . .
C3 C14 H14A 108.5 . .
C17 C14 H14B 108.5 . .
C3 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
N1 C54 C55 109.6(3) . .
N1 C54 C53 121.3(3) . .
C55 C54 C53 129.1(3) . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C11 C8 C5 113.4(3) . .
C11 C8 H8A 108.9 . .
C5 C8 H8A 108.9 . .
C11 C8 H8B 108.9 . .
C5 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C23 C24 C25 116.5(3) . .
C23 C24 C27 121.8(3) . .
C25 C24 C27 121.7(3) . .
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 . .
C18 C17 C16 104.9(3) . .
C18 C17 C14 126.7(3) . .
C16 C17 C14 128.4(3) . .
N6 C18 C17 109.3(3) . .
N6 C18 C19 121.0(3) . .
C17 C18 C19 129.6(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
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 . .
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 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu7 2.5602(5) 2_556
I1 Cu7 2.5735(5) .
Cu4 N4 1.849(2) .
Cu4 N14 1.849(3) .
Cu7 N5 2.010(2) .
Cu7 I1 2.5602(5) 2_556
Cu7 Cu7 2.5933(8) 2_556
Cu5 N3 1.849(2) .
Cu5 N8 1.855(3) .
Cu3 N7 1.852(3) .
Cu3 N11 1.855(3) .
Cu6 N13 1.848(3) .
Cu6 N9 1.851(3) .
Cu2 N1 1.842(3) .
Cu2 N6 1.848(3) .
Cu1 N2 1.855(3) .
Cu1 N12 1.856(3) .
N3 C48 1.338(4) .
N3 N4 1.366(4) .
N5 C44 1.348(3) .
N5 C40 1.352(4) .
N8 C12 1.334(4) .
N8 N9 1.365(4) .
N10 C2 1.330(4) .
N10 C6 1.333(4) .
N12 C35 1.350(4) .
N12 N11 1.366(4) .
C31 N13 1.335(4) .
C31 C30 1.386(5) .
C31 C32 1.500(5) .
C48 C49 1.380(4) .
C48 C47 1.489(5) .
N14 C29 1.343(4) .
N14 N13 1.379(4) .
N15 C25 1.322(5) .
N15 C21 1.335(5) .
C3 C4 1.381(5) .
C3 C2 1.407(4) .
C3 C14 1.505(5) .
C6 C5 1.394(4) .
C6 C7 1.505(5) .
C30 C29 1.392(5) .
C30 C27 1.501(5) .
N2 C56 1.336(4) .
N2 N1 1.365(4) .
N1 C54 1.333(4) .
N4 C50 1.341(4) .
C22 C23 1.370(5) .
C22 C21 1.398(5) .
C22 C33 1.530(5) .
N9 C10 1.342(4) .
C50 C49 1.387(4) .
C50 C51 1.491(5) .
N7 C16 1.349(4) .
N7 N6 1.368(4) .
C40 C41 1.384(4) .
C40 C39 1.499(4) .
C35 C36 1.379(6) .
C35 C34 1.489(6) .
C44 C43 1.386(4) .
C44 C45 1.503(4) .
C49 C46 1.504(4) .
C43 C42 1.381(4) .
C43 C46 1.519(4) .
C11 C12 1.382(5) .
C11 C10 1.384(5) .
C11 C8 1.505(4) .
C33 C36 1.510(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
N6 C18 1.333(4) .
C5 C4 1.388(5) .
C5 C8 1.524(5) .
C41 C42 1.376(4) .
C41 C52 1.529(4) .
C42 H42 0.9300 .
C29 C28 1.491(6) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C12 C13 1.502(6) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C56 C55 1.389(5) .
C56 C57 1.496(5) .
C16 C17 1.391(5) .
C16 C15 1.481(5) .
C37 N11 1.343(5) .
C37 C36 1.379(5) .
C37 C38 1.492(6) .
C25 C24 1.402(5) .
C25 C26 1.514(6) .
C10 C9 1.492(5) .
C52 C55 1.500(4) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C23 C24 1.382(5) .
C23 H23 0.9300 .
C21 C20 1.494(6) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C55 C54 1.383(5) .
C4 H4 0.9300 .
C27 C24 1.511(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C2 C1 1.501(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C19 C18 1.496(5) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C14 C17 1.501(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C54 C53 1.501(5) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C17 C18 1.389(5) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
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 N5 -172.13(8) 2_556 .
Cu7 I1 Cu7 I1 0.0 2_556 2_556
N8 Cu5 N3 C48 69(2) . .
N8 Cu5 N3 N4 -103(2) . .
I1 Cu7 N5 C44 123.6(2) 2_556 .
I1 Cu7 N5 C44 -64.8(2) . .
Cu7 Cu7 N5 C44 -116.9(5) 2_556 .
I1 Cu7 N5 C40 -64.4(2) 2_556 .
I1 Cu7 N5 C40 107.2(2) . .
Cu7 Cu7 N5 C40 55.0(6) 2_556 .
N3 Cu5 N8 C12 -79(2) . .
N3 Cu5 N8 N9 99(2) . .
N2 Cu1 N12 C35 -94.1(15) . .
N2 Cu1 N12 N11 71.8(16) . .
N4 N3 C48 C49 0.3(4) . .
Cu5 N3 C48 C49 -172.0(2) . .
N4 N3 C48 C47 -179.6(4) . .
Cu5 N3 C48 C47 8.0(6) . .
N4 Cu4 N14 C29 73.2(13) . .
N4 Cu4 N14 N13 -101.8(12) . .
C30 C31 N13 N14 -0.2(4) . .
C32 C31 N13 N14 178.4(4) . .
C30 C31 N13 Cu6 170.7(3) . .
C32 C31 N13 Cu6 -10.7(6) . .
C29 N14 N13 C31 -0.2(4) . .
Cu4 N14 N13 C31 176.0(2) . .
C29 N14 N13 Cu6 -172.5(2) . .
Cu4 N14 N13 Cu6 3.8(4) . .
N9 Cu6 N13 C31 -33(3) . .
N9 Cu6 N13 N14 137(3) . .
C2 N10 C6 C5 -1.2(5) . .
C2 N10 C6 C7 178.4(3) . .
N13 C31 C30 C29 0.5(4) . .
C32 C31 C30 C29 -177.9(4) . .
N13 C31 C30 C27 176.8(3) . .
C32 C31 C30 C27 -1.6(7) . .
N12 Cu1 N2 C56 89.8(16) . .
N12 Cu1 N2 N1 -85.8(16) . .
C56 N2 N1 C54 0.4(4) . .
Cu1 N2 N1 C54 177.0(2) . .
C56 N2 N1 Cu2 -175.4(2) . .
Cu1 N2 N1 Cu2 1.2(4) . .
N6 Cu2 N1 C54 -52.6(15) . .
N6 Cu2 N1 N2 122.0(12) . .
C48 N3 N4 C50 0.2(3) . .
Cu5 N3 N4 C50 173.7(2) . .
C48 N3 N4 Cu4 -168.4(2) . .
Cu5 N3 N4 Cu4 5.2(3) . .
N14 Cu4 N4 C50 -70.6(12) . .
N14 Cu4 N4 N3 95.1(12) . .
C12 N8 N9 C10 -0.8(4) . .
Cu5 N8 N9 C10 -179.1(2) . .
C12 N8 N9 Cu6 175.3(2) . .
Cu5 N8 N9 Cu6 -3.0(4) . .
N13 Cu6 N9 C10 40(3) . .
N13 Cu6 N9 N8 -135(3) . .
N3 N4 C50 C49 -0.6(3) . .
Cu4 N4 C50 C49 166.5(2) . .
N3 N4 C50 C51 178.9(3) . .
Cu4 N4 C50 C51 -14.0(5) . .
N11 Cu3 N7 C16 -97(3) . .
N11 Cu3 N7 N6 75(3) . .
C44 N5 C40 C41 0.2(5) . .
Cu7 N5 C40 C41 -172.0(2) . .
C44 N5 C40 C39 178.6(3) . .
Cu7 N5 C40 C39 6.4(4) . .
N11 N12 C35 C36 -0.9(4) . .
Cu1 N12 C35 C36 166.3(3) . .
N11 N12 C35 C34 177.5(4) . .
Cu1 N12 C35 C34 -15.3(6) . .
C40 N5 C44 C43 -0.3(4) . .
Cu7 N5 C44 C43 171.5(2) . .
C40 N5 C44 C45 -178.1(3) . .
Cu7 N5 C44 C45 -6.2(4) . .
N3 C48 C49 C50 -0.7(4) . .
C47 C48 C49 C50 179.3(4) . .
N3 C48 C49 C46 -180.0(3) . .
C47 C48 C49 C46 0.0(6) . .
N4 C50 C49 C48 0.8(3) . .
C51 C50 C49 C48 -178.6(4) . .
N4 C50 C49 C46 -179.9(3) . .
C51 C50 C49 C46 0.7(5) . .
N5 C44 C43 C42 0.7(4) . .
C45 C44 C43 C42 178.3(3) . .
N5 C44 C43 C46 -176.9(3) . .
C45 C44 C43 C46 0.7(4) . .
C23 C22 C33 C36 -4.5(6) . .
C21 C22 C33 C36 175.3(4) . .
C16 N7 N6 C18 0.0(4) . .
Cu3 N7 N6 C18 -174.2(2) . .
C16 N7 N6 Cu2 169.5(3) . .
Cu3 N7 N6 Cu2 -4.7(4) . .
N1 Cu2 N6 C18 52.3(14) . .
N1 Cu2 N6 N7 -114.9(13) . .
N10 C6 C5 C4 1.4(5) . .
C7 C6 C5 C4 -178.2(3) . .
N10 C6 C5 C8 -178.9(3) . .
C7 C6 C5 C8 1.5(5) . .
N5 C40 C41 C42 -0.4(5) . .
C39 C40 C41 C42 -178.7(4) . .
N5 C40 C41 C52 178.1(3) . .
C39 C40 C41 C52 -0.2(5) . .
C40 C41 C42 C43 0.8(5) . .
C52 C41 C42 C43 -177.8(3) . .
C44 C43 C42 C41 -0.9(4) . .
C46 C43 C42 C41 176.7(3) . .
N13 N14 C29 C30 0.6(4) . .
Cu4 N14 C29 C30 -174.9(3) . .
N13 N14 C29 C28 179.7(4) . .
Cu4 N14 C29 C28 4.2(6) . .
C31 C30 C29 N14 -0.7(4) . .
C27 C30 C29 N14 -177.0(3) . .
C31 C30 C29 C28 -179.7(4) . .
C27 C30 C29 C28 3.9(6) . .
N9 N8 C12 C11 -0.1(4) . .
Cu5 N8 C12 C11 177.9(3) . .
N9 N8 C12 C13 179.7(4) . .
Cu5 N8 C12 C13 -2.2(6) . .
C10 C11 C12 N8 0.9(4) . .
C8 C11 C12 N8 173.3(3) . .
C10 C11 C12 C13 -178.9(4) . .
C8 C11 C12 C13 -6.5(7) . .
N1 N2 C56 C55 0.0(4) . .
Cu1 N2 C56 C55 -176.0(2) . .
N1 N2 C56 C57 -178.0(3) . .
Cu1 N2 C56 C57 6.1(5) . .
N6 N7 C16 C17 -0.6(4) . .
Cu3 N7 C16 C17 172.0(3) . .
N6 N7 C16 C15 177.6(4) . .
Cu3 N7 C16 C15 -9.9(6) . .
N11 C37 C36 C35 -1.8(4) . .
C38 C37 C36 C35 178.6(5) . .
N11 C37 C36 C33 -176.9(4) . .
C38 C37 C36 C33 3.6(7) . .
N12 C35 C36 C37 1.6(4) . .
C34 C35 C36 C37 -176.6(4) . .
N12 C35 C36 C33 176.7(4) . .
C34 C35 C36 C33 -1.5(7) . .
C22 C33 C36 C37 92.5(5) . .
C22 C33 C36 C35 -81.5(5) . .
C21 N15 C25 C24 0.4(7) . .
C21 N15 C25 C26 -179.1(4) . .
N8 N9 C10 C11 1.4(4) . .
Cu6 N9 C10 C11 -174.1(3) . .
N8 N9 C10 C9 -177.8(4) . .
Cu6 N9 C10 C9 6.7(6) . .
C12 C11 C10 N9 -1.4(4) . .
C8 C11 C10 N9 -173.8(3) . .
C12 C11 C10 C9 177.7(4) . .
C8 C11 C10 C9 5.3(6) . .
C42 C41 C52 C55 9.0(5) . .
C40 C41 C52 C55 -169.5(3) . .
C36 C37 N11 N12 1.3(4) . .
C38 C37 N11 N12 -179.1(4) . .
C36 C37 N11 Cu3 177.9(3) . .
C38 C37 N11 Cu3 -2.5(6) . .
C35 N12 N11 C37 -0.3(4) . .
Cu1 N12 N11 C37 -169.2(3) . .
C35 N12 N11 Cu3 -177.3(2) . .
Cu1 N12 N11 Cu3 13.9(4) . .
N7 Cu3 N11 C37 102(3) . .
N7 Cu3 N11 N12 -82(3) . .
C21 C22 C23 C24 -0.6(6) . .
C33 C22 C23 C24 179.2(4) . .
C25 N15 C21 C22 -0.5(7) . .
C25 N15 C21 C20 179.4(5) . .
C23 C22 C21 N15 0.6(7) . .
C33 C22 C21 N15 -179.2(4) . .
C23 C22 C21 C20 -179.3(5) . .
C33 C22 C21 C20 0.9(7) . .
C48 C49 C46 C43 95.6(4) . .
C50 C49 C46 C43 -83.6(4) . .
C42 C43 C46 C49 -3.4(4) . .
C44 C43 C46 C49 174.1(3) . .
N2 C56 C55 C54 -0.3(4) . .
C57 C56 C55 C54 177.5(4) . .
N2 C56 C55 C52 -173.9(3) . .
C57 C56 C55 C52 3.9(6) . .
C41 C52 C55 C54 -87.8(4) . .
C41 C52 C55 C56 84.3(4) . .
C2 C3 C4 C5 -0.4(5) . .
C14 C3 C4 C5 -179.7(3) . .
C6 C5 C4 C3 -0.6(5) . .
C8 C5 C4 C3 179.7(3) . .
C31 C30 C27 C24 -97.0(5) . .
C29 C30 C27 C24 78.5(5) . .
C6 N10 C2 C3 0.1(5) . .
C6 N10 C2 C1 179.4(3) . .
C4 C3 C2 N10 0.6(5) . .
C14 C3 C2 N10 179.9(3) . .
C4 C3 C2 C1 -178.6(3) . .
C14 C3 C2 C1 0.7(5) . .
C4 C3 C14 C17 4.2(5) . .
C2 C3 C14 C17 -175.1(3) . .
N2 N1 C54 C55 -0.6(4) . .
Cu2 N1 C54 C55 174.5(3) . .
N2 N1 C54 C53 177.3(3) . .
Cu2 N1 C54 C53 -7.6(5) . .
C56 C55 C54 N1 0.5(4) . .
C52 C55 C54 N1 174.0(3) . .
C56 C55 C54 C53 -177.1(4) . .
C52 C55 C54 C53 -3.7(6) . .
C12 C11 C8 C5 -80.2(5) . .
C10 C11 C8 C5 90.5(5) . .
C4 C5 C8 C11 -8.0(5) . .
C6 C5 C8 C11 172.3(3) . .
C22 C23 C24 C25 0.5(6) . .
C22 C23 C24 C27 -178.9(4) . .
N15 C25 C24 C23 -0.4(6) . .
C26 C25 C24 C23 179.0(4) . .
N15 C25 C24 C27 179.0(4) . .
C26 C25 C24 C27 -1.6(6) . .
C30 C27 C24 C23 3.9(6) . .
C30 C27 C24 C25 -175.5(4) . .
N7 C16 C17 C18 0.9(4) . .
C15 C16 C17 C18 -177.0(4) . .
N7 C16 C17 C14 -179.8(3) . .
C15 C16 C17 C14 2.3(7) . .
C3 C14 C17 C18 84.5(5) . .
C3 C14 C17 C16 -94.6(5) . .
N7 N6 C18 C17 0.6(4) . .
Cu2 N6 C18 C17 -167.9(3) . .
N7 N6 C18 C19 -177.1(4) . .
Cu2 N6 C18 C19 14.4(5) . .
C16 C17 C18 N6 -0.9(4) . .
C14 C17 C18 N6 179.8(3) . .
C16 C17 C18 C19 176.5(4) . .
C14 C17 C18 C19 -2.8(6) . .
