#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/08/7050884.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_7050884
loop_
_publ_author_name
'Tian, Yu-Peng'
'Zhang, Xuan-Jun'
'Wu, Jie-Ying'
'Fun, Hoong-Kun'
'Jiang, Min-Hua'
'Xu, Zhi-Qiang'
'Usman, Anwar'
'Chantrapromma, Suchada'
'Thompson, Laurence K.'
_publ_section_title
;
 Structural diversity and properties of a series of dinuclear and
 mononuclear copper(ii) and copper(i) carboxylato complexes
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1468
_journal_paper_doi               10.1039/b203334h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C68 H54 Cl Cu2 N7 O12'
_chemical_formula_weight         1323.71
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 129.6300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2574(4)
_cell_length_b                   24.8155(7)
_cell_length_c                   21.5853(5)
_cell_measurement_reflns_used    6024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      1.47
_cell_volume                     5881.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       'ω scans'
_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  0.1609
_diffrn_reflns_av_sigmaI/netI    0.2182
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39847
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.7294
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         14221
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.2140
_refine_ls_R_factor_gt           0.1057
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1561P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.3068
_reflns_number_gt                5344
_reflns_number_total             14221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b203334h.txt
_cod_data_source_block           tian33m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050884
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.56772(4) 0.18135(2) -0.27410(3) 0.03744(17) Uani 1 1 d . . .
Cu2 Cu -0.71016(4) 0.17478(2) -0.46179(3) 0.03933(17) Uani 1 1 d . . .
Cl1 Cl 0.0859(2) -0.01471(12) -0.12917(15) 0.1542(12) Uani 1 1 d . . .
O1 O -0.9132(3) 0.1514(2) -0.4476(2) 0.0835(16) Uani 1 1 d . . .
O2 O -0.7385(2) 0.19602(12) -0.36885(15) 0.0394(9) Uani 1 1 d . . .
O3 O -0.5355(2) 0.19197(12) -0.36464(16) 0.0406(9) Uani 1 1 d . . .
O4 O -0.6919(3) 0.09941(12) -0.43001(17) 0.0490(11) Uani 1 1 d . . .
O5 O -0.5909(3) 0.10450(13) -0.29621(16) 0.0517(11) Uani 1 1 d . . .
O6 O -0.5182(3) 0.15383(17) -0.44949(19) 0.0681(13) Uani 1 1 d . . .
O7 O 0.0349(6) -0.0235(5) -0.0837(5) 0.287(6) Uani 1 1 d . . .
O8 O 0.1740(8) 0.0269(4) -0.0922(6) 0.359(6) Uani 1 1 d . . .
O9 O 0.1434(7) -0.0652(3) -0.1277(5) 0.264(5) Uani 1 1 d . . .
O10 O -0.0172(11) 0.0002(6) -0.2054(5) 0.517(11) Uani 1 1 d . . .
O1W O 0.0134(7) -0.4552(3) -0.0282(5) 0.237(4) Uani 1 1 d . . .
H1W1 H 0.0280 -0.4311 -0.0520 0.106 Uiso 1 1 d . . .
H2W1 H -0.0625 -0.4640 -0.0474 0.508 Uiso 1 1 d . . .
N1 N -0.7647(3) 0.20230(17) -0.2492(2) 0.0557(13) Uani 1 1 d . . .
N2 N -0.8563(3) 0.15559(16) -0.5740(2) 0.0421(11) Uani 1 1 d . . .
N3 N -0.7461(3) 0.24762(15) -0.50996(19) 0.0384(10) Uani 1 1 d . . .
N4 N -0.2744(3) 0.20043(16) -0.2476(2) 0.0447(12) Uani 1 1 d . . .
N5 N -0.5725(4) -0.00395(17) -0.2823(3) 0.083(2) Uani 1 1 d . . .
N6 N -0.4123(3) 0.16865(14) -0.16378(19) 0.0392(11) Uani 1 1 d . . .
N7 N -0.5363(3) 0.25712(13) -0.23681(19) 0.0346(10) Uani 1 1 d . . .
C1 C -0.7831(4) 0.2573(2) -0.2464(3) 0.0496(14) Uani 1 1 d . . .
C2 C -0.8664(4) 0.2921(2) -0.3088(3) 0.0598(18) Uani 1 1 d . . .
H2A H -0.9227 0.2792 -0.3631 0.055(14) Uiso 1 1 d R . .
C3 C -0.8655(4) 0.3450(2) -0.2914(3) 0.0601(18) Uani 1 1 d . . .
H3A H -0.9231 0.3695 -0.3337 0.10(2) Uiso 1 1 d R . .
C4 C -0.7819(4) 0.3635(2) -0.2119(3) 0.0572(16) Uani 1 1 d . . .
H4A H -0.7822 0.4007 -0.1997 0.040(13) Uiso 1 1 d R . .
C5 C -0.6984(3) 0.32912(19) -0.1503(2) 0.0423(13) Uani 1 1 d . . .
H5A H -0.6409 0.3417 -0.0959 0.044(13) Uiso 1 1 d R . .
C6 C -0.6971(4) 0.27619(19) -0.1671(2) 0.0403(13) Uani 1 1 d . . .
C7 C -0.6242(4) 0.22954(19) -0.1206(2) 0.0449(13) Uani 1 1 d . . .
C8 C -0.5246(4) 0.2229(2) -0.0386(3) 0.0532(15) Uani 1 1 d . . .
H8A H -0.4931 0.2529 -0.0024 0.084(19) Uiso 1 1 d R . .
C9 C -0.4735(5) 0.1722(2) -0.0115(3) 0.071(2) Uani 1 1 d . . .
H9A H -0.4036 0.1674 0.0441 0.068(16) Uiso 1 1 d R . .
C10 C -0.5196(5) 0.1282(2) -0.0623(3) 0.0730(19) Uani 1 1 d . . .
H10A H -0.4830 0.0934 -0.0410 0.080(18) Uiso 1 1 d R . .
C11 C -0.6196(4) 0.1335(2) -0.1445(3) 0.0664(17) Uani 1 1 d . . .
H11A H -0.6532 0.1035 -0.1809 0.056(14) Uiso 1 1 d R . .
C12 C -0.6674(4) 0.1851(2) -0.1709(3) 0.0500(14) Uani 1 1 d . . .
C13 C -0.8442(5) 0.1679(2) -0.3195(3) 0.0667(18) Uani 1 1 d . . .
H13A H -0.8308 0.1312 -0.3016 0.030(11) Uiso 1 1 d R . .
H13B H -0.9268 0.1770 -0.3441 0.058(16) Uiso 1 1 d R . .
C14 C -0.8302(4) 0.17236(19) -0.3829(2) 0.0406(14) Uani 1 1 d . . .
C15 C -0.9067(4) 0.1076(2) -0.6038(3) 0.0587(17) Uani 1 1 d . . .
H15A H -0.8716 0.0769 -0.5686 0.085(19) Uiso 1 1 d R . .
C16 C -1.0100(4) 0.1025(3) -0.6846(3) 0.070(2) Uani 1 1 d . . .
H16A H -1.0463 0.0677 -0.7052 0.11(2) Uiso 1 1 d R . .
C17 C -1.0572(4) 0.1449(3) -0.7348(3) 0.079(2) Uani 1 1 d . . .
H17A H -1.1264 0.1405 -0.7907 0.068(16) Uiso 1 1 d R . .
C18 C -1.0079(4) 0.1955(2) -0.7058(3) 0.0558(17) Uani 1 1 d . . .
C19 C -1.0478(4) 0.2457(3) -0.7512(3) 0.076(2) Uani 1 1 d . . .
H19A H -1.1178 0.2447 -0.8074 0.092(19) Uiso 1 1 d R . .
C20 C -0.9942(4) 0.2907(3) -0.7196(3) 0.0696(18) Uani 1 1 d . . .
H20A H -1.0251 0.3224 -0.7528 0.12(3) Uiso 1 1 d R . .
C21 C -0.8893(4) 0.2961(2) -0.6365(3) 0.0616(16) Uani 1 1 d . . .
C22 C -0.8249(4) 0.3423(2) -0.5984(3) 0.0693(16) Uani 1 1 d . . .
H22A H -0.8474 0.3750 -0.6288 0.12(3) Uiso 1 1 d R . .
C23 C -0.7254(4) 0.3417(2) -0.5176(3) 0.0668(18) Uani 1 1 d . . .
H23A H -0.6850 0.3748 -0.4902 0.077(17) Uiso 1 1 d R . .
C24 C -0.6876(4) 0.2941(2) -0.4755(3) 0.0511(14) Uani 1 1 d . . .
H24A H -0.6166 0.2938 -0.4196 0.072(17) Uiso 1 1 d R . .
C25 C -0.8461(4) 0.24917(19) -0.5897(2) 0.0423(13) Uani 1 1 d . . .
C26 C -0.9045(3) 0.1990(2) -0.6238(2) 0.0405(13) Uani 1 1 d . . .
C27 C -0.4724(4) 0.17295(19) -0.3814(2) 0.0428(14) Uani 1 1 d . . .
C28 C -0.3370(4) 0.1738(2) -0.3259(3) 0.0607(19) Uani 1 1 d . . .
H28A H -0.3121 0.1910 -0.3531 0.057(16) Uiso 1 1 d R . .
H28B H -0.3092 0.1372 -0.3156 0.072(17) Uiso 1 1 d R . .
C29 C -0.2746(3) 0.25469(18) -0.2367(2) 0.0374(13) Uani 1 1 d . . .
C30 C -0.3494(4) 0.2949(2) -0.2926(3) 0.0587(18) Uani 1 1 d . . .
H30A H -0.4103 0.2862 -0.3485 0.079(18) Uiso 1 1 d R . .
C31 C -0.3334(4) 0.3468(2) -0.2663(3) 0.0598(19) Uani 1 1 d . . .
H31A H -0.3830 0.3749 -0.3043 0.11(2) Uiso 1 1 d R . .
C32 C -0.2472(4) 0.3591(2) -0.1863(3) 0.0608(18) Uani 1 1 d . . .
H32A H -0.2411 0.3954 -0.1687 0.026(11) Uiso 1 1 d R . .
C33 C -0.1692(4) 0.32077(19) -0.1297(3) 0.0483(15) Uani 1 1 d . . .
H33A H -0.1052 0.3300 -0.0743 0.042(13) Uiso 1 1 d R . .
C34 C -0.1842(3) 0.26701(18) -0.1556(2) 0.0387(13) Uani 1 1 d . . .
C35 C -0.1186(3) 0.21777(19) -0.1157(2) 0.0391(13) Uani 1 1 d . . .
C36 C -0.0165(4) 0.2055(2) -0.0354(3) 0.0479(15) Uani 1 1 d . . .
H36A H 0.0239 0.2333 0.0048 0.18(4) Uiso 1 1 d R . .
C37 C 0.0229(4) 0.1529(2) -0.0172(3) 0.0593(18) Uani 1 1 d . . .
H37A H 0.0923 0.1439 0.0370 0.054(14) Uiso 1 1 d R . .
C38 C -0.0364(4) 0.1132(2) -0.0766(3) 0.0635(19) Uani 1 1 d . . .
H38A H -0.0073 0.0768 -0.0614 0.064(16) Uiso 1 1 d R . .
C39 C -0.1349(4) 0.1244(2) -0.1546(3) 0.0531(17) Uani 1 1 d . . .
H39A H -0.1733 0.0973 -0.1957 0.033(11) Uiso 1 1 d R . .
C40 C -0.1763(3) 0.17722(18) -0.1732(2) 0.0384(13) Uani 1 1 d . . .
C41 C -0.6058(5) -0.0076(2) -0.2316(3) 0.077(3) Uani 1 1 d . . .
C42 C -0.7175(5) -0.0009(2) -0.2496(4) 0.089(3) Uani 1 1 d . . .
H42A H -0.7886 0.0085 -0.3031 0.081(18) Uiso 1 1 d R . .
C43 C -0.7193(6) -0.0081(3) -0.1883(4) 0.090(3) Uani 1 1 d . . .
H43A H -0.7956 -0.0040 -0.1992 0.056(16) Uiso 1 1 d R . .
C44 C -0.6196(7) -0.0210(3) -0.1131(4) 0.106(3) Uani 1 1 d . . .
H44A H -0.6264 -0.0264 -0.0720 0.11(2) Uiso 1 1 d R . .
C45 C -0.5048(6) -0.0272(2) -0.0924(4) 0.094(3) Uani 1 1 d . . .
H45A H -0.4334 -0.0356 -0.0386 0.087(19) Uiso 1 1 d R . .
C46 C -0.4994(5) -0.0206(2) -0.1533(3) 0.072(2) Uani 1 1 d . . .
C47 C -0.4034(6) -0.0215(2) -0.1567(3) 0.079(3) Uani 1 1 d . . .
C48 C -0.2636(6) -0.0304(2) -0.0997(4) 0.128(4) Uani 1 1 d . . .
H48A H -0.2268 -0.0396 -0.0452 0.24(5) Uiso 1 1 d R . .
C49 C -0.1900(7) -0.0261(3) -0.1221(5) 0.123(4) Uani 1 1 d . . .
H49A H -0.1034 -0.0307 -0.0825 0.23(5) Uiso 1 1 d R . .
C50 C -0.2496(6) -0.0146(2) -0.2022(4) 0.099(3) Uani 1 1 d . . .
H50A H -0.1994 -0.0127 -0.2174 0.13(3) Uiso 1 1 d R . .
C51 C -0.3734(6) -0.0069(2) -0.2604(4) 0.102(3) Uani 1 1 d . . .
H51A H -0.4096 0.0014 -0.3150 0.12(3) Uiso 1 1 d R . .
C52 C -0.4463(5) -0.0108(2) -0.2369(4) 0.076(2) Uani 1 1 d . . .
C53 C -0.6532(5) 0.0186(2) -0.3619(3) 0.079(3) Uani 1 1 d . . .
H53A H -0.6359 0.0029 -0.3943 0.11(2) Uiso 1 1 d R . .
H53B H -0.7354 0.0095 -0.3856 0.11(2) Uiso 1 1 d R . .
C54 C -0.6436(4) 0.08053(18) -0.3620(3) 0.0453(16) Uani 1 1 d . . .
C55 C -0.3518(4) 0.1228(2) -0.1286(3) 0.0506(15) Uani 1 1 d . . .
H55A H -0.3793 0.0907 -0.1607 0.067(16) Uiso 1 1 d R . .
C56 C -0.2511(4) 0.1202(2) -0.0488(3) 0.0587(18) Uani 1 1 d . . .
H56A H -0.2124 0.0862 -0.0250 0.10(2) Uiso 1 1 d R . .
C57 C -0.2082(4) 0.1654(3) -0.0032(3) 0.0593(18) Uani 1 1 d . . .
H57A H -0.1376 0.1634 0.0527 0.10(2) Uiso 1 1 d R . .
C58 C -0.2664(4) 0.2153(2) -0.0371(3) 0.0500(16) Uani 1 1 d . . .
C59 C -0.2310(5) 0.2654(3) 0.0037(3) 0.068(2) Uani 1 1 d . . .
H59A H -0.1580 0.2667 0.0589 0.15(3) Uiso 1 1 d R . .
C60 C -0.2935(4) 0.3108(2) -0.0323(3) 0.0675(19) Uani 1 1 d . . .
H60A H -0.2710 0.3431 -0.0012 0.055(14) Uiso 1 1 d R . .
C61 C -0.3996(4) 0.31172(19) -0.1183(3) 0.0463(15) Uani 1 1 d . . .
C62 C -0.4693(4) 0.3569(2) -0.1623(3) 0.0594(17) Uani 1 1 d . . .
H62A H -0.4453 0.3916 -0.1368 0.080(18) Uiso 1 1 d R . .
C63 C -0.5694(4) 0.35170(18) -0.2402(3) 0.0517(15) Uani 1 1 d . . .
H63A H -0.6177 0.3827 -0.2706 0.068(16) Uiso 1 1 d R . .
C64 C -0.6023(3) 0.30085(18) -0.2759(2) 0.0395(13) Uani 1 1 d . . .
H64A H -0.6757 0.2972 -0.3306 0.018(10) Uiso 1 1 d R . .
C65 C -0.4377(3) 0.26217(17) -0.1590(2) 0.0356(12) Uani 1 1 d . . .
C66 C -0.3692(3) 0.21451(18) -0.1190(2) 0.0359(13) Uani 1 1 d . . .
C67 C -0.1043(3) 0.05943(7) -0.34115(12) 0.0716(19) Uani 1 1 d D . .
H67A H -0.1452 0.0440 -0.3227 0.086 Uiso 1 1 calc R . .
H67B H -0.0174 0.0531 -0.3013 0.086 Uiso 1 1 calc R . .
C68 C -0.1553(7) 0.0384(4) -0.4224(2) 0.55(2) Uani 1 1 d D . .
H68A H -0.1240 0.0029 -0.4169 0.826 Uiso 1 1 calc R . .
H68B H -0.1320 0.0619 -0.4459 0.826 Uiso 1 1 calc R . .
H68C H -0.2425 0.0370 -0.4565 0.826 Uiso 1 1 calc R . .
O11 O -0.1323(10) 0.11695(10) -0.3604(5) 0.793(17) Uani 1 1 d D . .
H11B H -0.1163 0.1329 -0.3214 1.190 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 O2 91.30(11) . . ?
O5 Cu1 N7 172.20(15) . . ?
O2 Cu1 N7 93.20(12) . . ?
O5 Cu1 N6 91.35(13) . . ?
O2 Cu1 N6 165.28(17) . . ?
N7 Cu1 N6 82.71(13) . . ?
O5 Cu1 O3 89.91(14) . . ?
O2 Cu1 O3 83.15(12) . . ?
N7 Cu1 O3 96.94(14) . . ?
N6 Cu1 O3 111.34(14) . . ?
O4 Cu2 N3 171.86(12) . . ?
O4 Cu2 N2 89.99(14) . . ?
N3 Cu2 N2 82.01(14) . . ?
O4 Cu2 O3 92.15(11) . . ?
N3 Cu2 O3 94.96(12) . . ?
N2 Cu2 O3 161.03(17) . . ?
O4 Cu2 O2 88.38(14) . . ?
N3 Cu2 O2 96.66(14) . . ?
N2 Cu2 O2 118.35(14) . . ?
O3 Cu2 O2 80.56(12) . . ?
O10 Cl1 O8 111.3(8) . . ?
O10 Cl1 O9 113.8(7) . . ?
O8 Cl1 O9 108.9(6) . . ?
O10 Cl1 O7 102.6(8) . . ?
O8 Cl1 O7 110.4(7) . . ?
O9 Cl1 O7 109.8(6) . . ?
C14 O2 Cu1 124.0(3) . . ?
C14 O2 Cu2 113.6(3) . . ?
Cu1 O2 Cu2 94.21(13) . . ?
C27 O3 Cu2 104.8(2) . . ?
C27 O3 Cu1 140.6(3) . . ?
Cu2 O3 Cu1 94.35(13) . . ?
C54 O4 Cu2 128.5(3) . . ?
C54 O5 Cu1 129.0(3) . . ?
H1W1 O1W H2W1 123.1 . . ?
C1 N1 C12 108.3(4) . . ?
C1 N1 C13 125.1(4) . . ?
C12 N1 C13 126.2(4) . . ?
C15 N2 C26 119.0(4) . . ?
C15 N2 Cu2 128.7(3) . . ?
C26 N2 Cu2 112.3(3) . . ?
C24 N3 C25 117.1(4) . . ?
C24 N3 Cu2 129.3(3) . . ?
C25 N3 Cu2 113.5(3) . . ?
C29 N4 C40 108.3(3) . . ?
C29 N4 C28 125.0(4) . . ?
C40 N4 C28 123.9(4) . . ?
C52 N5 C53 125.0(7) . . ?
C52 N5 C41 110.9(5) . . ?
C53 N5 C41 121.9(6) . . ?
C55 N6 C66 118.3(3) . . ?
C55 N6 Cu1 129.8(3) . . ?
C66 N6 Cu1 111.9(3) . . ?
C64 N7 C65 118.1(4) . . ?
C64 N7 Cu1 129.3(3) . . ?
C65 N7 Cu1 112.5(3) . . ?
C2 C1 N1 129.2(4) . . ?
C2 C1 C6 121.1(5) . . ?
N1 C1 C6 109.6(4) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 121.2 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 135.3(4) . . ?
C1 C6 C7 105.1(4) . . ?
C12 C7 C8 118.7(4) . . ?
C12 C7 C6 109.3(4) . . ?
C8 C7 C6 132.0(4) . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 H8A 121.1 . . ?
C7 C8 H8A 120.5 . . ?
C10 C9 C8 121.9(5) . . ?
C10 C9 H9A 118.9 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 116.3(5) . . ?
C12 C11 H11A 121.4 . . ?
C10 C11 H11A 122.3 . . ?
C7 C12 C11 123.7(4) . . ?
C7 C12 N1 107.7(4) . . ?
C11 C12 N1 128.6(4) . . ?
N1 C13 C14 115.9(5) . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 107.7 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.7 . . ?
O1 C14 O2 124.1(5) . . ?
O1 C14 C13 114.3(5) . . ?
O2 C14 C13 121.6(4) . . ?
N2 C15 C16 119.9(5) . . ?
N2 C15 H15A 118.7 . . ?
C16 C15 H15A 121.4 . . ?
C17 C16 C15 121.7(6) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.1 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17A 120.7 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C26 116.6(5) . . ?
C17 C18 C19 127.3(4) . . ?
C26 C18 C19 116.0(5) . . ?
C20 C19 C18 123.0(4) . . ?
C20 C19 H19A 118.9 . . ?
C18 C19 H19A 118.1 . . ?
C19 C20 C21 122.8(6) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.3 . . ?
C22 C21 C25 116.5(4) . . ?
C22 C21 C20 126.6(5) . . ?
C25 C21 C20 116.9(5) . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
N3 C24 C23 122.1(4) . . ?
N3 C24 H24A 118.4 . . ?
C23 C24 H24A 119.6 . . ?
N3 C25 C21 123.8(4) . . ?
N3 C25 C26 115.2(4) . . ?
C21 C25 C26 121.0(4) . . ?
N2 C26 C18 122.8(5) . . ?
N2 C26 C25 117.0(3) . . ?
C18 C26 C25 120.3(5) . . ?
O3 C27 O6 123.0(4) . . ?
O3 C27 C28 124.2(4) . . ?
O6 C27 C28 112.7(5) . . ?
N4 C28 C27 117.2(5) . . ?
N4 C28 H28A 108.3 . . ?
C27 C28 H28A 108.1 . . ?
N4 C28 H28B 107.5 . . ?
C27 C28 H28B 107.8 . . ?
H28A C28 H28B 107.6 . . ?
N4 C29 C34 109.3(3) . . ?
N4 C29 C30 129.8(4) . . ?
C34 C29 C30 120.9(4) . . ?
C31 C30 C29 118.8(4) . . ?
C31 C30 H30A 120.7 . . ?
C29 C30 H30A 120.5 . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C33 122.1(5) . . ?
C31 C32 H32A 119.4 . . ?
C33 C32 H32A 118.5 . . ?
C32 C33 C34 117.9(4) . . ?
C32 C33 H33A 121.8 . . ?
C34 C33 H33A 120.2 . . ?
C29 C34 C33 119.4(4) . . ?
C29 C34 C35 107.0(4) . . ?
C33 C34 C35 133.5(4) . . ?
C40 C35 C36 120.0(4) . . ?
C40 C35 C34 106.9(3) . . ?
C36 C35 C34 133.1(4) . . ?
C37 C36 C35 117.9(4) . . ?
C37 C36 H36A 121.5 . . ?
C35 C36 H36A 120.6 . . ?
C36 C37 C38 120.7(4) . . ?
C36 C37 H37A 119.1 . . ?
C38 C37 H37A 120.2 . . ?
C39 C38 C37 122.1(5) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 118.3 . . ?
C38 C39 C40 117.6(5) . . ?
C38 C39 H39A 121.8 . . ?
C40 C39 H39A 120.6 . . ?
C39 C40 C35 121.7(4) . . ?
C39 C40 N4 130.0(4) . . ?
C35 C40 N4 108.2(4) . . ?
C42 C41 C46 121.8(7) . . ?
C42 C41 N5 130.8(5) . . ?
C46 C41 N5 107.5(6) . . ?
C43 C42 C41 116.5(6) . . ?
C43 C42 H42A 123.0 . . ?
C41 C42 H42A 120.5 . . ?
C44 C43 C42 123.1(9) . . ?
C44 C43 H43A 118.8 . . ?
C42 C43 H43A 118.1 . . ?
C43 C44 C45 121.9(9) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 118.4 . . ?
C46 C45 C44 116.6(6) . . ?
C46 C45 H45A 121.4 . . ?
C44 C45 H45A 122.0 . . ?
C45 C46 C41 120.0(7) . . ?
C45 C46 C47 133.8(5) . . ?
C41 C46 C47 106.0(6) . . ?
C46 C47 C52 111.9(5) . . ?
C46 C47 C48 139.0(7) . . ?
C52 C47 C48 109.1(7) . . ?
C49 C48 C47 125.2(7) . . ?
C49 C48 H48A 119.4 . . ?
C47 C48 H48A 115.4 . . ?
C50 C49 C48 116.4(7) . . ?
C50 C49 H49A 123.4 . . ?
C48 C49 H49A 120.2 . . ?
C51 C50 C49 125.1(10) . . ?
C51 C50 H50A 118.8 . . ?
C49 C50 H50A 116.1 . . ?
C50 C51 C52 117.9(8) . . ?
C50 C51 H51A 121.4 . . ?
C52 C51 H51A 120.6 . . ?
N5 C52 C51 130.2(6) . . ?
N5 C52 C47 103.5(7) . . ?
C51 C52 C47 126.3(6) . . ?
N5 C53 C54 112.7(4) . . ?
N5 C53 H53A 109.4 . . ?
C54 C53 H53A 109.7 . . ?
N5 C53 H53B 108.7 . . ?
C54 C53 H53B 108.3 . . ?
H53A C53 H53B 108.0 . . ?
O4 C54 O5 129.5(4) . . ?
O4 C54 C53 113.2(4) . . ?
O5 C54 C53 117.4(4) . . ?
N6 C55 C56 122.3(5) . . ?
N6 C55 H55A 118.5 . . ?
C56 C55 H55A 119.2 . . ?
C57 C56 C55 120.1(5) . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C58 120.5(4) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.7 . . ?
C66 C58 C57 115.9(4) . . ?
C66 C58 C59 117.9(4) . . ?
C57 C58 C59 126.2(4) . . ?
C60 C59 C58 122.5(4) . . ?
C60 C59 H59A 119.2 . . ?
C58 C59 H59A 118.3 . . ?
C59 C60 C61 121.0(5) . . ?
C59 C60 H60A 119.8 . . ?
C61 C60 H60A 119.2 . . ?
C62 C61 C65 117.1(4) . . ?
C62 C61 C60 125.8(5) . . ?
C65 C61 C60 117.0(4) . . ?
C63 C62 C61 120.0(4) . . ?
C63 C62 H62A 120.4 . . ?
C61 C62 H62A 119.6 . . ?
C62 C63 C64 119.4(4) . . ?
C62 C63 H63A 120.2 . . ?
C64 C63 H63A 120.4 . . ?
N7 C64 C63 122.4(3) . . ?
N7 C64 H64A 118.7 . . ?
C63 C64 H64A 118.9 . . ?
N7 C65 C61 122.9(4) . . ?
N7 C65 C66 116.6(4) . . ?
C61 C65 C66 120.4(3) . . ?
N6 C66 C58 122.9(4) . . ?
N6 C66 C65 116.1(3) . . ?
C58 C66 C65 120.9(4) . . ?
O11 C67 C68 99.6(6) . . ?
O11 C67 H67A 111.9 . . ?
C68 C67 H67A 111.9 . . ?
O11 C67 H67B 111.9 . . ?
C68 C67 H67B 111.9 . . ?
H67A C67 H67B 109.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 O11 H11B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.942(3) . ?
Cu1 O2 1.972(2) . ?
Cu1 N7 1.981(3) . ?
Cu1 N6 1.987(3) . ?
Cu1 O3 2.290(4) . ?
Cu2 O4 1.952(3) . ?
Cu2 N3 1.983(4) . ?
Cu2 N2 1.999(3) . ?
Cu2 O3 2.029(2) . ?
Cu2 O2 2.345(4) . ?
Cl1 O10 1.386(8) . ?
Cl1 O8 1.415(8) . ?
Cl1 O9 1.487(8) . ?
Cl1 O7 1.565(9) . ?
O1 C14 1.230(5) . ?
O2 C14 1.281(6) . ?
O3 C27 1.257(6) . ?
O4 C54 1.248(5) . ?
O5 C54 1.255(5) . ?
O6 C27 1.260(6) . ?
O1W H1W1 0.8948 . ?
O1W H2W1 0.9041 . ?
N1 C1 1.399(7) . ?
N1 C12 1.405(5) . ?
N1 C13 1.455(6) . ?
N2 C15 1.327(6) . ?
N2 C26 1.358(6) . ?
N3 C24 1.338(6) . ?
N3 C25 1.366(5) . ?
N4 C29 1.367(6) . ?
N4 C40 1.415(5) . ?
N4 C28 1.471(6) . ?
N5 C52 1.405(8) . ?
N5 C53 1.438(6) . ?
N5 C41 1.446(10) . ?
N6 C55 1.334(6) . ?
N6 C66 1.360(5) . ?
N7 C64 1.328(5) . ?
N7 C65 1.342(4) . ?
C1 C2 1.389(6) . ?
C1 C6 1.406(6) . ?
C2 C3 1.363(8) . ?
C2 H2A 0.9599 . ?
C3 C4 1.403(7) . ?
C3 H3A 0.9601 . ?
C4 C5 1.376(6) . ?
C4 H4A 0.9601 . ?
C5 C6 1.366(6) . ?
C5 H5A 0.9601 . ?
C6 C7 1.448(6) . ?
C7 C12 1.387(6) . ?
C7 C8 1.404(5) . ?
C8 C9 1.383(7) . ?
C8 H8A 0.9600 . ?
C9 C10 1.382(8) . ?
C9 H9A 0.9601 . ?
C10 C11 1.404(6) . ?
C10 H10A 0.9601 . ?
C11 C12 1.389(7) . ?
C11 H11A 0.9602 . ?
C13 C14 1.509(8) . ?
C13 H13A 0.9598 . ?
C13 H13B 0.9601 . ?
C15 C16 1.396(6) . ?
C15 H15A 0.9600 . ?
C16 C17 1.342(9) . ?
C16 H16A 0.9601 . ?
C17 C18 1.378(9) . ?
C17 H17A 0.9601 . ?
C18 C26 1.409(5) . ?
C18 C19 1.460(9) . ?
C19 C20 1.276(9) . ?
C19 H19A 0.9601 . ?
C20 C21 1.433(6) . ?
C20 H20A 0.9602 . ?
C21 C22 1.368(8) . ?
C21 C25 1.401(7) . ?
C22 C23 1.377(7) . ?
C22 H22A 0.9601 . ?
C23 C24 1.374(7) . ?
C23 H23A 0.9599 . ?
C24 H24A 0.9600 . ?
C25 C26 1.416(7) . ?
C27 C28 1.487(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9597 . ?
C29 C34 1.394(5) . ?
C29 C30 1.395(6) . ?
C30 C31 1.366(7) . ?
C30 H30A 0.9599 . ?
C31 C32 1.370(7) . ?
C31 H31A 0.9598 . ?
C32 C33 1.379(6) . ?
C32 H32A 0.9595 . ?
C33 C34 1.409(6) . ?
C33 H33A 0.9597 . ?
C34 C35 1.443(6) . ?
C35 C40 1.388(6) . ?
C35 C36 1.413(5) . ?
C36 C37 1.375(7) . ?
C36 H36A 0.9599 . ?
C37 C38 1.397(7) . ?
C37 H37A 0.9597 . ?
C38 C39 1.367(6) . ?
C38 H38A 0.9600 . ?
C39 C40 1.386(6) . ?
C39 H39A 0.9600 . ?
C41 C42 1.388(10) . ?
C41 C46 1.411(7) . ?
C42 C43 1.352(11) . ?
C42 H42A 0.9600 . ?
C43 C44 1.348(8) . ?
C43 H43A 0.9599 . ?
C44 C45 1.404(11) . ?
C44 H44A 0.9600 . ?
C45 C46 1.374(11) . ?
C45 H45A 0.9600 . ?
C46 C47 1.418(10) . ?
C47 C52 1.444(10) . ?
C47 C48 1.551(9) . ?
C48 C49 1.412(14) . ?
C48 H48A 0.9599 . ?
C49 C50 1.387(11) . ?
C49 H49A 0.9598 . ?
C50 C51 1.378(9) . ?
C50 H50A 0.9598 . ?
C51 C52 1.422(11) . ?
C51 H51A 0.9600 . ?
C53 C54 1.543(7) . ?
C53 H53A 0.9597 . ?
C53 H53B 0.9600 . ?
C55 C56 1.369(6) . ?
C55 H55A 0.9601 . ?
C56 C57 1.354(8) . ?
C56 H56A 0.9599 . ?
C57 C58 1.410(7) . ?
C57 H57A 0.9600 . ?
C58 C66 1.403(5) . ?
C58 C59 1.417(8) . ?
C59 C60 1.336(8) . ?
C59 H59A 0.9600 . ?
C60 C61 1.468(6) . ?
C60 H60A 0.9599 . ?
C61 C62 1.393(6) . ?
C61 C65 1.404(6) . ?
C62 C63 1.348(6) . ?
C62 H62A 0.9600 . ?
C63 C64 1.395(6) . ?
C63 H63A 0.9602 . ?
C64 H64A 0.9599 . ?
C65 C66 1.422(6) . ?
C67 O11 1.4690(19) . ?
C67 C68 1.500(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O11 H11B 0.8200 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cu1 O2 C14 52.1(4) . . . . ?
N7 Cu1 O2 C14 -121.5(4) . . . . ?
N6 Cu1 O2 C14 -48.2(7) . . . . ?
O3 Cu1 O2 C14 141.9(4) . . . . ?
O5 Cu1 O2 Cu2 -70.21(14) . . . . ?
N7 Cu1 O2 Cu2 116.16(15) . . . . ?
N6 Cu1 O2 Cu2 -170.5(5) . . . . ?
O3 Cu1 O2 Cu2 19.55(11) . . . . ?
O4 Cu2 O2 C14 -60.0(3) . . . . ?
N3 Cu2 O2 C14 113.6(3) . . . . ?
N2 Cu2 O2 C14 29.1(3) . . . . ?
O3 Cu2 O2 C14 -152.5(3) . . . . ?
O4 Cu2 O2 Cu1 70.12(12) . . . . ?
N3 Cu2 O2 Cu1 -116.28(12) . . . . ?
N2 Cu2 O2 Cu1 159.23(14) . . . . ?
O3 Cu2 O2 Cu1 -22.33(12) . . . . ?
O4 Cu2 O3 C27 76.4(3) . . . . ?
N3 Cu2 O3 C27 -99.7(3) . . . . ?
N2 Cu2 O3 C27 -19.9(6) . . . . ?
O2 Cu2 O3 C27 164.4(3) . . . . ?
O4 Cu2 O3 Cu1 -68.90(14) . . . . ?
N3 Cu2 O3 Cu1 115.05(15) . . . . ?
N2 Cu2 O3 Cu1 -165.1(4) . . . . ?
O2 Cu2 O3 Cu1 19.11(10) . . . . ?
O5 Cu1 O3 C27 -51.2(4) . . . . ?
O2 Cu1 O3 C27 -142.5(4) . . . . ?
N7 Cu1 O3 C27 125.1(4) . . . . ?
N6 Cu1 O3 C27 40.2(4) . . . . ?
O5 Cu1 O3 Cu2 68.57(12) . . . . ?
O2 Cu1 O3 Cu2 -22.75(12) . . . . ?
N7 Cu1 O3 Cu2 -115.16(12) . . . . ?
N6 Cu1 O3 Cu2 159.99(13) . . . . ?
N3 Cu2 O4 C54 -164.0(10) . . . . ?
N2 Cu2 O4 C54 -153.9(5) . . . . ?
O3 Cu2 O4 C54 45.0(4) . . . . ?
O2 Cu2 O4 C54 -35.5(4) . . . . ?
O2 Cu1 O5 C54 44.7(5) . . . . ?
N7 Cu1 O5 C54 170.0(9) . . . . ?
N6 Cu1 O5 C54 -149.8(5) . . . . ?
O3 Cu1 O5 C54 -38.4(4) . . . . ?
O4 Cu2 N2 C15 -0.5(5) . . . . ?
N3 Cu2 N2 C15 178.1(5) . . . . ?
O3 Cu2 N2 C15 96.1(6) . . . . ?
O2 Cu2 N2 C15 -88.7(5) . . . . ?
O4 Cu2 N2 C26 -178.9(4) . . . . ?
N3 Cu2 N2 C26 -0.3(4) . . . . ?
O3 Cu2 N2 C26 -82.3(6) . . . . ?
O2 Cu2 N2 C26 92.9(4) . . . . ?
O4 Cu2 N3 C24 -169.7(10) . . . . ?
N2 Cu2 N3 C24 -179.9(5) . . . . ?
O3 Cu2 N3 C24 -18.7(5) . . . . ?
O2 Cu2 N3 C24 62.3(5) . . . . ?
O4 Cu2 N3 C25 11.0(14) . . . . ?
N2 Cu2 N3 C25 0.8(4) . . . . ?
O3 Cu2 N3 C25 161.9(4) . . . . ?
O2 Cu2 N3 C25 -117.0(3) . . . . ?
O5 Cu1 N6 C55 5.0(5) . . . . ?
O2 Cu1 N6 C55 105.4(7) . . . . ?
N7 Cu1 N6 C55 180.0(5) . . . . ?
O3 Cu1 N6 C55 -85.4(5) . . . . ?
O5 Cu1 N6 C66 -171.0(4) . . . . ?
O2 Cu1 N6 C66 -70.7(7) . . . . ?
N7 Cu1 N6 C66 4.0(4) . . . . ?
O3 Cu1 N6 C66 98.6(4) . . . . ?
O5 Cu1 N7 C64 -138.9(10) . . . . ?
O2 Cu1 N7 C64 -13.7(5) . . . . ?
N6 Cu1 N7 C64 -179.5(5) . . . . ?
O3 Cu1 N7 C64 69.8(5) . . . . ?
O5 Cu1 N7 C65 36.1(13) . . . . ?
O2 Cu1 N7 C65 161.3(4) . . . . ?
N6 Cu1 N7 C65 -4.5(4) . . . . ?
O3 Cu1 N7 C65 -115.2(3) . . . . ?
C12 N1 C1 C2 178.1(6) . . . . ?
C13 N1 C1 C2 -9.8(10) . . . . ?
C12 N1 C1 C6 1.1(6) . . . . ?
C13 N1 C1 C6 173.2(5) . . . . ?
N1 C1 C2 C3 -178.5(6) . . . . ?
C6 C1 C2 C3 -1.8(9) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C1 -1.7(8) . . . . ?
C4 C5 C6 C7 178.5(6) . . . . ?
C2 C1 C6 C5 2.7(8) . . . . ?
N1 C1 C6 C5 -180.0(5) . . . . ?
C2 C1 C6 C7 -177.4(5) . . . . ?
N1 C1 C6 C7 -0.1(6) . . . . ?
C5 C6 C7 C12 179.0(6) . . . . ?
C1 C6 C7 C12 -0.9(6) . . . . ?
C5 C6 C7 C8 -0.5(11) . . . . ?
C1 C6 C7 C8 179.7(6) . . . . ?
C12 C7 C8 C9 0.3(8) . . . . ?
C6 C7 C8 C9 179.6(6) . . . . ?
C7 C8 C9 C10 -1.6(10) . . . . ?
C8 C9 C10 C11 1.2(11) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C8 C7 C12 C11 1.6(9) . . . . ?
C6 C7 C12 C11 -177.9(5) . . . . ?
C8 C7 C12 N1 -179.0(5) . . . . ?
C6 C7 C12 N1 1.5(6) . . . . ?
C10 C11 C12 C7 -1.9(9) . . . . ?
C10 C11 C12 N1 178.7(6) . . . . ?
C1 N1 C12 C7 -1.6(6) . . . . ?
C13 N1 C12 C7 -173.6(5) . . . . ?
C1 N1 C12 C11 177.8(6) . . . . ?
C13 N1 C12 C11 5.8(10) . . . . ?
C1 N1 C13 C14 78.6(7) . . . . ?
C12 N1 C13 C14 -110.6(6) . . . . ?
Cu1 O2 C14 O1 -130.2(4) . . . . ?
Cu2 O2 C14 O1 -17.1(6) . . . . ?
Cu1 O2 C14 C13 49.6(6) . . . . ?
Cu2 O2 C14 C13 162.7(4) . . . . ?
N1 C13 C14 O1 -166.4(5) . . . . ?
N1 C13 C14 O2 13.9(7) . . . . ?
C26 N2 C15 C16 -2.0(9) . . . . ?
Cu2 N2 C15 C16 179.7(5) . . . . ?
N2 C15 C16 C17 3.2(10) . . . . ?
C15 C16 C17 C18 -3.8(11) . . . . ?
C16 C17 C18 C26 3.0(9) . . . . ?
C16 C17 C18 C19 -179.6(6) . . . . ?
C17 C18 C19 C20 -178.0(7) . . . . ?
C26 C18 C19 C20 -0.6(9) . . . . ?
C18 C19 C20 C21 0.2(11) . . . . ?
C19 C20 C21 C22 178.2(7) . . . . ?
C19 C20 C21 C25 0.2(10) . . . . ?
C25 C21 C22 C23 -2.0(9) . . . . ?
C20 C21 C22 C23 179.9(6) . . . . ?
C21 C22 C23 C24 2.4(10) . . . . ?
C25 N3 C24 C23 0.0(8) . . . . ?
Cu2 N3 C24 C23 -179.3(4) . . . . ?
C22 C23 C24 N3 -1.4(10) . . . . ?
C24 N3 C25 C21 0.4(8) . . . . ?
Cu2 N3 C25 C21 179.8(4) . . . . ?
C24 N3 C25 C26 179.5(5) . . . . ?
Cu2 N3 C25 C26 -1.1(6) . . . . ?
C22 C21 C25 N3 0.6(9) . . . . ?
C20 C21 C25 N3 178.9(5) . . . . ?
C22 C21 C25 C26 -178.5(5) . . . . ?
C20 C21 C25 C26 -0.2(8) . . . . ?
C15 N2 C26 C18 1.4(8) . . . . ?
Cu2 N2 C26 C18 180.0(4) . . . . ?
C15 N2 C26 C25 -178.7(5) . . . . ?
Cu2 N2 C26 C25 -0.1(6) . . . . ?
C17 C18 C26 N2 -1.9(8) . . . . ?
C19 C18 C26 N2 -179.6(5) . . . . ?
C17 C18 C26 C25 178.2(5) . . . . ?
C19 C18 C26 C25 0.5(8) . . . . ?
N3 C25 C26 N2 0.8(7) . . . . ?
C21 C25 C26 N2 179.9(5) . . . . ?
N3 C25 C26 C18 -179.3(5) . . . . ?
C21 C25 C26 C18 -0.2(8) . . . . ?
Cu2 O3 C27 O6 7.2(6) . . . . ?
Cu1 O3 C27 O6 123.6(4) . . . . ?
Cu2 O3 C27 C28 -177.2(4) . . . . ?
Cu1 O3 C27 C28 -60.7(7) . . . . ?
C29 N4 C28 C27 -69.7(7) . . . . ?
C40 N4 C28 C27 131.5(5) . . . . ?
O3 C27 C28 N4 -2.2(8) . . . . ?
O6 C27 C28 N4 173.9(5) . . . . ?
C40 N4 C29 C34 -4.3(6) . . . . ?
C28 N4 C29 C34 -165.8(5) . . . . ?
C40 N4 C29 C30 176.6(6) . . . . ?
C28 N4 C29 C30 15.1(9) . . . . ?
N4 C29 C30 C31 178.4(6) . . . . ?
C34 C29 C30 C31 -0.6(9) . . . . ?
C29 C30 C31 C32 -1.4(9) . . . . ?
C30 C31 C32 C33 3.4(10) . . . . ?
C31 C32 C33 C34 -3.2(9) . . . . ?
N4 C29 C34 C33 -178.6(5) . . . . ?
C30 C29 C34 C33 0.6(8) . . . . ?
N4 C29 C34 C35 4.8(6) . . . . ?
C30 C29 C34 C35 -176.0(5) . . . . ?
C32 C33 C34 C29 1.2(8) . . . . ?
C32 C33 C34 C35 176.9(6) . . . . ?
C29 C34 C35 C40 -3.4(6) . . . . ?
C33 C34 C35 C40 -179.4(6) . . . . ?
C29 C34 C35 C36 177.4(6) . . . . ?
C33 C34 C35 C36 1.4(11) . . . . ?
C40 C35 C36 C37 0.4(8) . . . . ?
C34 C35 C36 C37 179.4(6) . . . . ?
C35 C36 C37 C38 0.2(9) . . . . ?
C36 C37 C38 C39 0.1(10) . . . . ?
C37 C38 C39 C40 -0.9(10) . . . . ?
C38 C39 C40 C35 1.5(9) . . . . ?
C38 C39 C40 N4 179.8(6) . . . . ?
C36 C35 C40 C39 -1.3(8) . . . . ?
C34 C35 C40 C39 179.4(5) . . . . ?
C36 C35 C40 N4 -179.8(5) . . . . ?
C34 C35 C40 N4 0.9(6) . . . . ?
C29 N4 C40 C39 -176.3(6) . . . . ?
C28 N4 C40 C39 -14.6(9) . . . . ?
C29 N4 C40 C35 2.1(6) . . . . ?
C28 N4 C40 C35 163.8(5) . . . . ?
C52 N5 C41 C42 176.6(5) . . . . ?
C53 N5 C41 C42 12.6(8) . . . . ?
C52 N5 C41 C46 -4.0(6) . . . . ?
C53 N5 C41 C46 -168.0(4) . . . . ?
C46 C41 C42 C43 -0.7(8) . . . . ?
N5 C41 C42 C43 178.7(5) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C42 C43 C44 C45 1.0(11) . . . . ?
C43 C44 C45 C46 -1.5(10) . . . . ?
C44 C45 C46 C41 0.9(8) . . . . ?
C44 C45 C46 C47 177.2(6) . . . . ?
C42 C41 C46 C45 0.1(8) . . . . ?
N5 C41 C46 C45 -179.3(5) . . . . ?
C42 C41 C46 C47 -177.1(5) . . . . ?
N5 C41 C46 C47 3.5(6) . . . . ?
C45 C46 C47 C52 -178.5(6) . . . . ?
C41 C46 C47 C52 -1.9(6) . . . . ?
C45 C46 C47 C48 1.4(12) . . . . ?
C41 C46 C47 C48 178.1(6) . . . . ?
C46 C47 C48 C49 -177.1(7) . . . . ?
C52 C47 C48 C49 2.9(8) . . . . ?
C47 C48 C49 C50 -2.1(10) . . . . ?
C48 C49 C50 C51 0.3(11) . . . . ?
C49 C50 C51 C52 0.2(10) . . . . ?
C53 N5 C52 C51 -12.0(9) . . . . ?
C41 N5 C52 C51 -175.4(5) . . . . ?
C53 N5 C52 C47 166.1(5) . . . . ?
C41 N5 C52 C47 2.7(5) . . . . ?
C50 C51 C52 N5 178.7(5) . . . . ?
C50 C51 C52 C47 1.0(9) . . . . ?
C46 C47 C52 N5 -0.5(6) . . . . ?
C48 C47 C52 N5 179.5(4) . . . . ?
C46 C47 C52 C51 177.7(5) . . . . ?
C48 C47 C52 C51 -2.3(7) . . . . ?
C52 N5 C53 C54 -76.6(8) . . . . ?
C41 N5 C53 C54 85.0(7) . . . . ?
Cu2 O4 C54 O5 -2.6(9) . . . . ?
Cu2 O4 C54 C53 176.8(4) . . . . ?
Cu1 O5 C54 O4 2.2(9) . . . . ?
Cu1 O5 C54 C53 -177.1(4) . . . . ?
N5 C53 C54 O4 165.2(6) . . . . ?
N5 C53 C54 O5 -15.3(9) . . . . ?
C66 N6 C55 C56 2.3(8) . . . . ?
Cu1 N6 C55 C56 -173.5(5) . . . . ?
N6 C55 C56 C57 -1.3(10) . . . . ?
C55 C56 C57 C58 -0.1(10) . . . . ?
C56 C57 C58 C66 0.4(9) . . . . ?
C56 C57 C58 C59 -179.9(6) . . . . ?
C66 C58 C59 C60 1.8(10) . . . . ?
C57 C58 C59 C60 -177.9(7) . . . . ?
C58 C59 C60 C61 -3.4(11) . . . . ?
C59 C60 C61 C62 -178.3(7) . . . . ?
C59 C60 C61 C65 4.9(10) . . . . ?
C65 C61 C62 C63 0.8(9) . . . . ?
C60 C61 C62 C63 -176.0(6) . . . . ?
C61 C62 C63 C64 0.3(9) . . . . ?
C65 N7 C64 C63 3.3(8) . . . . ?
Cu1 N7 C64 C63 178.0(4) . . . . ?
C62 C63 C64 N7 -2.4(9) . . . . ?
C64 N7 C65 C61 -2.1(8) . . . . ?
Cu1 N7 C65 C61 -177.7(4) . . . . ?
C64 N7 C65 C66 179.9(5) . . . . ?
Cu1 N7 C65 C66 4.3(6) . . . . ?
C62 C61 C65 N7 0.1(8) . . . . ?
C60 C61 C65 N7 177.2(5) . . . . ?
C62 C61 C65 C66 178.0(5) . . . . ?
C60 C61 C65 C66 -4.9(8) . . . . ?
C55 N6 C66 C58 -2.0(8) . . . . ?
Cu1 N6 C66 C58 174.5(4) . . . . ?
C55 N6 C66 C65 -179.4(5) . . . . ?
Cu1 N6 C66 C65 -2.8(6) . . . . ?
C57 C58 C66 N6 0.7(8) . . . . ?
C59 C58 C66 N6 -179.1(5) . . . . ?
C57 C58 C66 C65 177.9(5) . . . . ?
C59 C58 C66 C65 -1.8(8) . . . . ?
N7 C65 C66 N6 -0.9(7) . . . . ?
C61 C65 C66 N6 -179.0(5) . . . . ?
N7 C65 C66 C58 -178.4(5) . . . . ?
C61 C65 C66 C58 3.6(8) . . . . ?
