#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008192.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_7008192
loop_
_publ_author_name
'Clegg, Jack K.'
'Lindoy, Leonard F.'
'McMurtrie, John C.'
'Schilter, David'
_publ_section_title
;
 Dinuclear bis-beta-diketonato ligand derivatives of iron(III) and
 copper(II) and use of the latter as components for the assembly of
 extended metallo-supramolecular structures.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              857
_journal_page_last               864
_journal_paper_doi               10.1039/b418870e
_journal_year                    2005
_chemical_formula_moiety         'C50 H56 Cu2 N4 O8, 2(C4 H8 O)'
_chemical_formula_sum            'C58 H72 Cu2 N4 O10'
_chemical_formula_weight         1112.28
_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                110.476(6)
_cell_angle_beta                 92.635(7)
_cell_angle_gamma                100.853(6)
_cell_formula_units_Z            2
_cell_length_a                   10.426(4)
_cell_length_b                   16.570(7)
_cell_length_c                   17.638(7)
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.225
_cell_volume                     2782.8(19)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_sigmaI/netI    0.2096
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21930
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0.65
_diffrn_standards_number         60
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.232
_refine_diff_density_max         3.338
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         12117
_refine_ls_number_restraints     457
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.2228
_refine_ls_R_factor_gt           0.1061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1766P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2716
_refine_ls_wR_factor_ref         0.3360
_reflns_number_gt                4984
_reflns_number_total             12117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418870e.txt
_cod_data_source_block           lj66
_cod_original_cell_volume        2783(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008192
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6227(11) 0.8277(8) -0.2251(7) 0.067(3) Uani 1 1 d U . .
H1A H 0.6991 0.8758 -0.1975 0.101 Uiso 1 1 calc R . .
H1B H 0.6393 0.7724 -0.2223 0.101 Uiso 1 1 calc R . .
H1C H 0.5449 0.8410 -0.1982 0.101 Uiso 1 1 calc R . .
C2 C 0.5855(10) 0.9082(7) -0.3169(7) 0.062(3) Uani 1 1 d U . .
H2A H 0.5246 0.9326 -0.2790 0.092 Uiso 1 1 calc R . .
H2B H 0.5514 0.9001 -0.3724 0.092 Uiso 1 1 calc R . .
H2C H 0.6718 0.9489 -0.3015 0.092 Uiso 1 1 calc R . .
C3 C 0.7169(9) 0.7897(8) -0.3565(7) 0.061(3) Uani 1 1 d U . .
H3A H 0.7985 0.8306 -0.3256 0.092 Uiso 1 1 calc R . .
H3B H 0.7081 0.7905 -0.4117 0.092 Uiso 1 1 calc R . .
H3C H 0.7195 0.7299 -0.3593 0.092 Uiso 1 1 calc R . .
C4 C 0.5991(10) 0.8180(7) -0.3136(6) 0.052(3) Uani 1 1 d U . .
C5 C 0.4621(9) 0.7548(6) -0.3503(6) 0.041(2) Uani 1 1 d U . .
C6 C 0.4493(9) 0.6843(6) -0.4254(6) 0.044(2) Uani 1 1 d U . .
H6 H 0.5271 0.6728 -0.4492 0.053 Uiso 1 1 calc R . .
C7 C 0.3299(8) 0.6306(6) -0.4668(6) 0.036(2) Uani 1 1 d U . .
C8 C 0.3232(9) 0.5616(6) -0.5499(6) 0.040(2) Uani 1 1 d U . .
C9 C 0.4274(11) 0.5629(8) -0.5993(7) 0.066(3) Uani 1 1 d U . .
H9 H 0.5068 0.6065 -0.5792 0.079 Uiso 1 1 calc R . .
C10 C 0.4111(12) 0.4990(8) -0.6777(8) 0.074(4) Uani 1 1 d U . .
H10 H 0.4807 0.5006 -0.7104 0.089 Uiso 1 1 calc R . .
C11 C 0.3010(11) 0.4354(7) -0.7091(7) 0.065(3) Uani 1 1 d U . .
H11 H 0.2943 0.3937 -0.7630 0.078 Uiso 1 1 calc R . .
C12 C 0.1952(8) 0.4304(6) -0.6621(6) 0.036(2) Uani 1 1 d U . .
C13 C 0.2108(8) 0.4974(5) -0.5827(5) 0.0299(19) Uani 1 1 d U . .
H13 H 0.1395 0.4974 -0.5510 0.036 Uiso 1 1 calc R . .
C14 C 0.0732(9) 0.3626(6) -0.6935(5) 0.035(2) Uani 1 1 d U . .
C15 C 0.0558(10) 0.2997(6) -0.7730(6) 0.043(2) Uani 1 1 d U . .
H15 H 0.1235 0.3020 -0.8069 0.051 Uiso 1 1 calc R . .
C16 C -0.0617(9) 0.2319(5) -0.8040(5) 0.0309(19) Uani 1 1 d U . .
C17 C -0.0658(11) 0.1623(7) -0.8933(6) 0.051(3) Uani 1 1 d U . .
C18 C 0.0550(11) 0.1801(7) -0.9342(7) 0.065(3) Uani 1 1 d U . .
H18A H 0.0465 0.1338 -0.9883 0.098 Uiso 1 1 calc R . .
H18B H 0.1333 0.1805 -0.9010 0.098 Uiso 1 1 calc R . .
H18C H 0.0635 0.2376 -0.9399 0.098 Uiso 1 1 calc R . .
C19 C -0.1882(11) 0.1591(8) -0.9434(7) 0.071(3) Uani 1 1 d U . .
H19A H -0.1890 0.2183 -0.9430 0.107 Uiso 1 1 calc R . .
H19B H -0.2657 0.1380 -0.9205 0.107 Uiso 1 1 calc R . .
H19C H -0.1898 0.1187 -0.9996 0.107 Uiso 1 1 calc R . .
C20 C -0.0676(14) 0.0743(8) -0.8812(8) 0.080(4) Uani 1 1 d U . .
H20A H -0.0610 0.0288 -0.9334 0.121 Uiso 1 1 calc R . .
H20B H -0.1499 0.0562 -0.8610 0.121 Uiso 1 1 calc R . .
H20C H 0.0071 0.0819 -0.8416 0.121 Uiso 1 1 calc R . .
C21 C -0.0818(10) 0.1452(8) -1.3008(7) 0.062(3) Uani 1 1 d U . .
H21A H -0.0964 0.1996 -1.3065 0.094 Uiso 1 1 calc R . .
H21B H -0.1588 0.0972 -1.3275 0.094 Uiso 1 1 calc R . .
H21C H -0.0039 0.1297 -1.3264 0.094 Uiso 1 1 calc R . .
C22 C -0.0346(11) 0.0740(7) -1.2012(8) 0.067(3) Uani 1 1 d U . .
H22A H 0.0378 0.0555 -1.2316 0.101 Uiso 1 1 calc R . .
H22B H -0.1141 0.0268 -1.2218 0.101 Uiso 1 1 calc R . .
H22C H -0.0108 0.0863 -1.1432 0.101 Uiso 1 1 calc R . .
C23 C -0.1883(9) 0.1781(7) -1.1747(7) 0.057(3) Uani 1 1 d U . .
H23A H -0.1759 0.1888 -1.1163 0.085 Uiso 1 1 calc R . .
H23B H -0.2614 0.1272 -1.2016 0.085 Uiso 1 1 calc R . .
H23C H -0.2084 0.2303 -1.1824 0.085 Uiso 1 1 calc R . .
C24 C -0.0610(8) 0.1588(6) -1.2122(6) 0.043(2) Uani 1 1 d U . .
C25 C 0.0637(8) 0.2311(6) -1.1717(5) 0.033(2) Uani 1 1 d U . .
C26 C 0.0618(8) 0.2999(6) -1.0991(6) 0.039(2) Uani 1 1 d U . .
H26 H -0.0202 0.3044 -1.0784 0.047 Uiso 1 1 calc R . .
C27 C 0.1735(8) 0.3626(5) -1.0549(5) 0.0295(19) Uani 1 1 d U . .
C28 C 0.1633(8) 0.4338(5) -0.9740(5) 0.032(2) Uani 1 1 d U . .
C29 C 0.0447(10) 0.4327(7) -0.9382(7) 0.061(3) Uani 1 1 d U . .
H29 H -0.0320 0.3885 -0.9653 0.074 Uiso 1 1 calc R . .
C30 C 0.0420(12) 0.4976(8) -0.8621(8) 0.077(4) Uani 1 1 d U . .
H30 H -0.0372 0.4971 -0.8376 0.093 Uiso 1 1 calc R . .
C31 C 0.1503(9) 0.5610(7) -0.8232(7) 0.059(3) Uani 1 1 d U . .
H31 H 0.1460 0.6038 -0.7714 0.071 Uiso 1 1 calc R . .
C32 C 0.2701(8) 0.5651(6) -0.8577(5) 0.032(2) Uani 1 1 d U . .
C33 C 0.2722(7) 0.4980(5) -0.9336(5) 0.0227(17) Uani 1 1 d U . .
H33 H 0.3521 0.4976 -0.9574 0.027 Uiso 1 1 calc R . .
C34 C 0.3894(8) 0.6329(5) -0.8170(5) 0.0256(18) Uani 1 1 d U . .
C35 C 0.3963(8) 0.6932(6) -0.7370(5) 0.032(2) Uani 1 1 d U . .
H35 H 0.3236 0.6851 -0.7079 0.039 Uiso 1 1 calc R . .
C36 C 0.5039(9) 0.7655(6) -0.6961(5) 0.033(2) Uani 1 1 d U . .
C37 C 0.4934(9) 0.8311(6) -0.6117(5) 0.042(2) Uani 1 1 d U . .
C38 C 0.3782(9) 0.8067(7) -0.5710(5) 0.049(3) Uani 1 1 d U . .
H38A H 0.2969 0.8039 -0.6029 0.074 Uiso 1 1 calc R . .
H38B H 0.3849 0.8513 -0.5162 0.074 Uiso 1 1 calc R . .
H38C H 0.3770 0.7490 -0.5671 0.074 Uiso 1 1 calc R . .
C39 C 0.6258(10) 0.8482(7) -0.5572(6) 0.051(3) Uani 1 1 d U . .
H39A H 0.6246 0.8929 -0.5034 0.077 Uiso 1 1 calc R . .
H39B H 0.6994 0.8693 -0.5830 0.077 Uiso 1 1 calc R . .
H39C H 0.6362 0.7932 -0.5510 0.077 Uiso 1 1 calc R . .
C40 C 0.4875(10) 0.9192(6) -0.6239(6) 0.054(3) Uani 1 1 d U . .
H40A H 0.4102 0.9098 -0.6623 0.082 Uiso 1 1 calc R . .
H40B H 0.5673 0.9388 -0.6458 0.082 Uiso 1 1 calc R . .
H40C H 0.4815 0.9644 -0.5714 0.082 Uiso 1 1 calc R . .
C41A C 0.0406(11) 0.7927(7) -0.4516(7) 0.0494(17) Uiso 0.80 1 d PD A 1
H41A H 0.0013 0.7319 -0.4791 0.059 Uiso 0.80 1 calc PR A 1
C42A C 0.0103(12) 0.8530(7) -0.4833(7) 0.0494(17) Uiso 0.80 1 d PD A 1
H42A H -0.0450 0.8325 -0.5336 0.059 Uiso 0.80 1 calc PR A 1
C43A C 0.0569(9) 0.9391(6) -0.4448(5) 0.045(2) Uani 0.80 1 d PDU A 1
C44A C 0.1502(11) 0.9671(8) -0.3738(7) 0.0494(17) Uiso 0.80 1 d PD A 1
H44A H 0.1912 1.0277 -0.3466 0.059 Uiso 0.80 1 calc PR A 1
C45A C 0.1796(11) 0.9037(7) -0.3454(7) 0.0494(17) Uiso 0.80 1 d PD A 1
H45A H 0.2408 0.9213 -0.2980 0.059 Uiso 0.80 1 calc PR A 1
N1A N 0.1225(7) 0.8169(4) -0.3841(4) 0.0329(17) Uani 0.80 1 d PDU A 1
N2A N 0.0395(8) 1.0137(6) -0.4712(5) 0.058(2) Uani 0.80 1 d PU . 1
N1B N 0.1225(7) 0.8169(4) -0.3841(4) 0.0329(17) Uani 0.20 1 d PDU A 2
N2B N 0.0395(8) 1.0137(6) -0.4712(5) 0.058(2) Uani 0.20 1 d PU . 2
C42B C -0.036(3) 0.861(2) -0.456(3) 0.0494(17) Uiso 0.20 1 d PD A 2
H42B H -0.1196 0.8483 -0.4865 0.059 Uiso 0.20 1 calc PR A 2
C45B C 0.213(2) 0.889(2) -0.379(3) 0.0494(17) Uiso 0.20 1 d PD A 2
H45B H 0.2987 0.9001 -0.3516 0.059 Uiso 0.20 1 calc PR A 2
C43B C 0.0569(9) 0.9391(6) -0.4448(5) 0.045(2) Uani 0.20 1 d PDU A 2
C41B C -0.002(2) 0.802(2) -0.423(3) 0.0494(17) Uiso 0.20 1 d PD A 2
H41B H -0.0654 0.7504 -0.4269 0.059 Uiso 0.20 1 calc PR A 2
C44B C 0.182(2) 0.948(2) -0.413(3) 0.0494(17) Uiso 0.20 1 d PD A 2
H44B H 0.2490 0.9948 -0.4140 0.059 Uiso 0.20 1 calc PR A 2
N3 N 0.4734(12) 0.0228(8) -0.9808(7) 0.089(4) Uani 1 1 d U . .
C46 C 0.4481(11) 0.0803(7) -1.0318(7) 0.060(3) Uani 1 1 d DU . .
C47 C 0.4771(14) 0.0676(9) -1.1061(8) 0.094(4) Uani 1 1 d DU . .
H47 H 0.5167 0.0200 -1.1338 0.113 Uiso 1 1 calc R . .
C48 C 0.4490(15) 0.1251(9) -1.1447(8) 0.100(5) Uani 1 1 d DU . .
H48 H 0.4718 0.1163 -1.1981 0.120 Uiso 1 1 calc R . .
C49 C 0.3538(14) 0.1998(9) -1.0340(7) 0.095(5) Uani 1 1 d DU . .
H49 H 0.3071 0.2442 -1.0089 0.115 Uiso 1 1 calc R . .
C50 C 0.3817(15) 0.1457(10) -0.9940(9) 0.108(5) Uani 1 1 d DU . .
H50 H 0.3557 0.1531 -0.9414 0.130 Uiso 1 1 calc R . .
N4 N 0.3916(7) 0.1909(4) -1.1080(4) 0.0322(16) Uani 1 1 d DU . .
O2T O -0.2480(15) 0.6659(10) -0.5833(9) 0.069(2) Uiso 0.55 1 d PD B 1
C5T C -0.220(2) 0.5849(14) -0.5768(14) 0.069(2) Uiso 0.55 1 d PD B 1
H5T1 H -0.2946 0.5344 -0.6042 0.083 Uiso 0.55 1 calc PR B 1
H5T2 H -0.2049 0.5918 -0.5188 0.083 Uiso 0.55 1 calc PR B 1
C6T C -0.101(2) 0.5696(15) -0.6163(15) 0.069(2) Uiso 0.55 1 d PD B 1
H6T1 H -0.1161 0.5087 -0.6571 0.083 Uiso 0.55 1 calc PR B 1
H6T2 H -0.0262 0.5780 -0.5753 0.083 Uiso 0.55 1 calc PR B 1
C7T C -0.0705(18) 0.6363(14) -0.6572(13) 0.069(2) Uiso 0.55 1 d PD B 1
H7T1 H 0.0020 0.6866 -0.6251 0.083 Uiso 0.55 1 calc PR B 1
H7T2 H -0.0479 0.6090 -0.7131 0.083 Uiso 0.55 1 calc PR B 1
C8T C -0.199(2) 0.6640(19) -0.6582(14) 0.069(2) Uiso 0.55 1 d PD B 1
H8T1 H -0.1864 0.7231 -0.6621 0.083 Uiso 0.55 1 calc PR B 1
H8T2 H -0.2618 0.6213 -0.7053 0.083 Uiso 0.55 1 calc PR B 1
O3T O -0.2215(18) 0.6381(13) -0.5744(11) 0.069(2) Uiso 0.45 1 d PD C 2
C9T C -0.133(3) 0.5764(18) -0.5898(15) 0.069(2) Uiso 0.45 1 d PD C 2
H9T1 H -0.0802 0.5855 -0.5382 0.083 Uiso 0.45 1 calc PR C 2
H9T2 H -0.1847 0.5149 -0.6120 0.083 Uiso 0.45 1 calc PR C 2
C10T C -0.045(2) 0.5914(19) -0.6483(15) 0.069(2) Uiso 0.45 1 d PD C 2
H10A H -0.0269 0.5352 -0.6855 0.083 Uiso 0.45 1 calc PR C 2
H10B H 0.0400 0.6320 -0.6200 0.083 Uiso 0.45 1 calc PR C 2
C11T C -0.121(2) 0.6320(18) -0.6936(13) 0.069(2) Uiso 0.45 1 d PD C 2
H11A H -0.0655 0.6870 -0.6948 0.083 Uiso 0.45 1 calc PR C 2
H11B H -0.1507 0.5906 -0.7503 0.083 Uiso 0.45 1 calc PR C 2
C12T C -0.230(2) 0.650(2) -0.6503(16) 0.069(2) Uiso 0.45 1 d PD C 2
H12A H -0.3113 0.6110 -0.6845 0.083 Uiso 0.45 1 calc PR C 2
H12B H -0.2358 0.7119 -0.6403 0.083 Uiso 0.45 1 calc PR C 2
O1T O 0.4939(10) 0.3646(8) -0.8583(7) 0.117(4) Uani 1 1 d U D 2
C1T C 0.6038(15) 0.3431(11) -0.8183(10) 0.098(5) Uani 1 1 d U D 2
H1T1 H 0.5988 0.3610 -0.7590 0.118 Uiso 1 1 calc R D 2
H1T2 H 0.5998 0.2788 -0.8412 0.118 Uiso 1 1 calc R D 2
C2T C 0.7180(16) 0.3884(12) -0.8326(10) 0.112(5) Uani 1 1 d U D 2
H2T1 H 0.7906 0.3578 -0.8315 0.134 Uiso 1 1 calc R D 2
H2T2 H 0.7433 0.4490 -0.7911 0.134 Uiso 1 1 calc R D 2
C3T C 0.6874(14) 0.3906(11) -0.9173(10) 0.103(5) Uani 1 1 d U D 2
H3T1 H 0.7541 0.4348 -0.9284 0.123 Uiso 1 1 calc R D 2
H3T2 H 0.6786 0.3320 -0.9608 0.123 Uiso 1 1 calc R D 2
C4T C 0.5627(16) 0.4166(11) -0.9069(11) 0.109(5) Uani 1 1 d U D 2
H4T1 H 0.5107 0.4011 -0.9604 0.131 Uiso 1 1 calc R D 2
H4T2 H 0.5759 0.4809 -0.8766 0.131 Uiso 1 1 calc R D 2
O1 O 0.3695(6) 0.7747(4) -0.3101(4) 0.0424(16) Uani 1 1 d U A .
O2 O 0.2164(5) 0.6334(3) -0.4395(3) 0.0298(13) Uani 1 1 d U A .
O3 O -0.0101(5) 0.3645(4) -0.6426(3) 0.0342(14) Uani 1 1 d U . .
O4 O -0.1592(6) 0.2200(4) -0.7717(3) 0.0361(14) Uani 1 1 d U . .
O5 O 0.1638(5) 0.2183(4) -1.2075(4) 0.0389(15) Uani 1 1 d U . .
O6 O 0.2903(5) 0.3674(4) -1.0755(3) 0.0309(13) Uani 1 1 d U . .
O7 O 0.4842(5) 0.6338(4) -0.8603(3) 0.0325(14) Uani 1 1 d U . .
O8 O 0.6095(6) 0.7830(4) -0.7267(3) 0.0334(14) Uani 1 1 d U . .
Cu1 Cu 0.18247(10) 0.71271(7) -0.33677(6) 0.0305(3) Uani 1 1 d U . .
Cu2 Cu 0.34354(9) 0.28623(6) -1.17008(6) 0.0267(3) Uani 1 1 d U . .
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'
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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C3 108.7(9) . . ?
C1 C4 C2 108.7(10) . . ?
C3 C4 C2 109.9(9) . . ?
C1 C4 C5 107.6(8) . . ?
C3 C4 C5 116.1(9) . . ?
C2 C4 C5 105.5(8) . . ?
O1 C5 C6 125.0(9) . . ?
O1 C5 C4 115.1(9) . . ?
C6 C5 C4 119.8(9) . . ?
C7 C6 C5 123.8(9) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
O2 C7 C6 125.4(8) . . ?
O2 C7 C8 114.0(7) . . ?
C6 C7 C8 120.6(8) . . ?
C13 C8 C9 117.7(9) . . ?
C13 C8 C7 119.8(8) . . ?
C9 C8 C7 122.4(9) . . ?
C10 C9 C8 119.0(11) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 123.0(11) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 120.3(10) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 116.6(9) . . ?
C11 C12 C14 122.5(9) . . ?
C13 C12 C14 120.9(7) . . ?
C8 C13 C12 123.4(8) . . ?
C8 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
O3 C14 C15 124.4(9) . . ?
O3 C14 C12 114.9(8) . . ?
C15 C14 C12 120.7(8) . . ?
C14 C15 C16 121.4(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
O4 C16 C15 129.0(8) . . ?
O4 C16 C17 114.7(8) . . ?
C15 C16 C17 116.3(8) . . ?
C19 C17 C18 111.0(10) . . ?
C19 C17 C20 112.1(10) . . ?
C18 C17 C20 106.5(9) . . ?
C19 C17 C16 108.4(8) . . ?
C18 C17 C16 114.1(9) . . ?
C20 C17 C16 104.5(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 C25 109.1(8) . . ?
C21 C24 C23 108.2(8) . . ?
C25 C24 C23 114.9(8) . . ?
C21 C24 C22 110.6(9) . . ?
C25 C24 C22 105.9(7) . . ?
C23 C24 C22 108.1(9) . . ?
O5 C25 C26 125.3(8) . . ?
O5 C25 C24 114.1(7) . . ?
C26 C25 C24 120.5(8) . . ?
C25 C26 C27 123.6(8) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
O6 C27 C26 126.0(8) . . ?
O6 C27 C28 113.9(7) . . ?
C26 C27 C28 120.1(7) . . ?
C33 C28 C29 119.3(8) . . ?
C33 C28 C27 119.5(7) . . ?
C29 C28 C27 121.2(8) . . ?
C30 C29 C28 119.0(10) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 121.0(10) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 121.6(9) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 116.7(8) . . ?
C33 C32 C34 120.3(7) . . ?
C31 C32 C34 122.9(8) . . ?
C28 C33 C32 122.4(7) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
O7 C34 C35 123.1(8) . . ?
O7 C34 C32 115.0(7) . . ?
C35 C34 C32 121.9(7) . . ?
C34 C35 C36 125.1(8) . . ?
C34 C35 H35 117.4 . . ?
C36 C35 H35 117.4 . . ?
O8 C36 C35 124.3(7) . . ?
O8 C36 C37 115.9(8) . . ?
C35 C36 C37 119.7(8) . . ?
C38 C37 C36 116.7(8) . . ?
C38 C37 C40 108.9(7) . . ?
C36 C37 C40 105.6(7) . . ?
C38 C37 C39 111.1(8) . . ?
C36 C37 C39 107.3(7) . . ?
C40 C37 C39 106.8(8) . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1A C41A C42A 122.1(10) . . ?
N1A C41A H41A 118.9 . . ?
C42A C41A H41A 118.9 . . ?
C43A C42A C41A 121.2(10) . . ?
C43A C42A H42A 119.4 . . ?
C41A C42A H42A 119.4 . . ?
C42A C43A C44A 117.9(8) . . ?
C42A C43A N2A 128.8(9) . . ?
C44A C43A N2A 112.8(8) . . ?
C45A C44A C43A 118.4(10) . . ?
C45A C44A H44A 120.8 . . ?
C43A C44A H44A 120.8 . . ?
N1A C45A C44A 121.2(9) . . ?
N1A C45A H45A 119.4 . . ?
C44A C45A H45A 119.4 . . ?
C41A N1A C45A 118.9(8) . . ?
C41A N1A Cu1 121.3(6) . . ?
C45A N1A Cu1 119.7(6) . . ?
N2A N2A C43A 109.2(12) 2_574 . ?
C41B C42B H42B 120.6 . . ?
C44B C45B H45B 119.7 . . ?
C42B C41B H41B 119.9 . . ?
C45B C44B H44B 119.5 . . ?
N3 N3 C46 103.3(16) 2_653 . ?
C47 C46 C50 120.0(10) . . ?
C47 C46 N3 125.7(10) . . ?
C50 C46 N3 114.2(10) . . ?
C46 C47 C48 119.6(10) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
N4 C48 C47 121.3(10) . . ?
N4 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
N4 C49 C50 121.3(11) . . ?
N4 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C46 118.8(11) . . ?
C49 C50 H50 120.6 . . ?
C46 C50 H50 120.6 . . ?
C48 N4 C49 118.7(9) . . ?
C48 N4 Cu2 122.1(7) . . ?
C49 N4 Cu2 119.0(7) . . ?
C8T O2T C5T 101.9(14) . . ?
O2T C5T C6T 107.2(12) . . ?
O2T C5T H5T1 110.3 . . ?
C6T C5T H5T1 110.3 . . ?
O2T C5T H5T2 110.3 . . ?
C6T C5T H5T2 110.3 . . ?
H5T1 C5T H5T2 108.5 . . ?
C5T C6T C7T 106.3(13) . . ?
C5T C6T H6T1 110.5 . . ?
C7T C6T H6T1 110.5 . . ?
C5T C6T H6T2 110.5 . . ?
C7T C6T H6T2 110.5 . . ?
H6T1 C6T H6T2 108.7 . . ?
C8T C7T C6T 100.9(13) . . ?
C8T C7T H7T1 111.6 . . ?
C6T C7T H7T1 111.6 . . ?
C8T C7T H7T2 111.6 . . ?
C6T C7T H7T2 111.6 . . ?
H7T1 C7T H7T2 109.4 . . ?
O2T C8T C7T 106.1(14) . . ?
O2T C8T H8T1 110.5 . . ?
C7T C8T H8T1 110.5 . . ?
O2T C8T H8T2 110.5 . . ?
C7T C8T H8T2 110.5 . . ?
H8T1 C8T H8T2 108.7 . . ?
C12T O3T C9T 100.3(12) . . ?
C10T C9T O3T 109.6(13) . . ?
C10T C9T H9T1 109.7 . . ?
O3T C9T H9T1 109.7 . . ?
C10T C9T H9T2 109.7 . . ?
O3T C9T H9T2 109.8 . . ?
H9T1 C9T H9T2 108.2 . . ?
C9T C10T C11T 103.0(11) . . ?
C9T C10T H10A 111.2 . . ?
C11T C10T H10A 111.2 . . ?
C9T C10T H10B 111.2 . . ?
C11T C10T H10B 111.2 . . ?
H10A C10T H10B 109.1 . . ?
C12T C11T C10T 105.7(11) . . ?
C12T C11T H11A 110.6 . . ?
C10T C11T H11A 110.6 . . ?
C12T C11T H11B 110.6 . . ?
C10T C11T H11B 110.6 . . ?
H11A C11T H11B 108.7 . . ?
C11T C12T O3T 113.2(12) . . ?
C11T C12T H12A 108.9 . . ?
O3T C12T H12A 108.9 . . ?
C11T C12T H12B 108.9 . . ?
O3T C12T H12B 108.9 . . ?
H12A C12T H12B 107.7 . . ?
C1T O1T C4T 103.4(11) . . ?
C2T C1T O1T 107.1(13) . . ?
C2T C1T H1T1 110.3 . . ?
O1T C1T H1T1 110.3 . . ?
C2T C1T H1T2 110.3 . . ?
O1T C1T H1T2 110.3 . . ?
H1T1 C1T H1T2 108.5 . . ?
C1T C2T C3T 104.8(14) . . ?
C1T C2T H2T1 110.8 . . ?
C3T C2T H2T1 110.8 . . ?
C1T C2T H2T2 110.8 . . ?
C3T C2T H2T2 110.8 . . ?
H2T1 C2T H2T2 108.9 . . ?
C4T C3T C2T 98.6(13) . . ?
C4T C3T H3T1 112.1 . . ?
C2T C3T H3T1 112.1 . . ?
C4T C3T H3T2 112.1 . . ?
C2T C3T H3T2 112.1 . . ?
H3T1 C3T H3T2 109.7 . . ?
C3T C4T O1T 104.4(12) . . ?
C3T C4T H4T1 110.9 . . ?
O1T C4T H4T1 110.9 . . ?
C3T C4T H4T2 110.9 . . ?
O1T C4T H4T2 110.9 . . ?
H4T1 C4T H4T2 108.9 . . ?
C5 O1 Cu1 127.4(6) . . ?
C7 O2 Cu1 126.9(5) . . ?
C14 O3 Cu1 126.3(6) . 2_564 ?
C16 O4 Cu1 125.4(6) . 2_564 ?
C25 O5 Cu2 127.1(6) . . ?
C27 O6 Cu2 126.1(5) . . ?
C34 O7 Cu2 127.8(5) . 2_663 ?
C36 O8 Cu2 126.9(5) . 2_663 ?
O4 Cu1 O2 171.3(2) 2_564 . ?
O4 Cu1 O3 93.3(2) 2_564 2_564 ?
O2 Cu1 O3 86.6(2) . 2_564 ?
O4 Cu1 O1 87.4(3) 2_564 . ?
O2 Cu1 O1 91.1(2) . . ?
O3 Cu1 O1 169.5(3) 2_564 . ?
O4 Cu1 N1A 91.3(2) 2_564 . ?
O2 Cu1 N1A 97.3(2) . . ?
O3 Cu1 N1A 97.4(2) 2_564 . ?
O1 Cu1 N1A 93.1(3) . . ?
O6 Cu2 O8 171.0(3) . 2_663 ?
O6 Cu2 O5 91.9(2) . . ?
O8 Cu2 O5 87.7(2) 2_663 . ?
O6 Cu2 O7 86.7(2) . 2_663 ?
O8 Cu2 O7 92.3(2) 2_663 2_663 ?
O5 Cu2 O7 171.5(3) . 2_663 ?
O6 Cu2 N4 96.0(2) . . ?
O8 Cu2 N4 93.0(2) 2_663 . ?
O5 Cu2 N4 92.0(3) . . ?
O7 Cu2 N4 96.5(2) 2_663 . ?
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
C1 C4 1.517(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.547(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.535(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.559(13) . ?
C5 O1 1.250(10) . ?
C5 C6 1.408(13) . ?
C6 C7 1.385(12) . ?
C6 H6 0.9500 . ?
C7 O2 1.300(9) . ?
C7 C8 1.500(12) . ?
C8 C13 1.370(12) . ?
C8 C9 1.425(13) . ?
C9 C10 1.395(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.346(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.430(11) . ?
C12 C14 1.466(12) . ?
C13 H13 0.9500 . ?
C14 O3 1.273(10) . ?
C14 C15 1.403(12) . ?
C15 C16 1.432(13) . ?
C15 H15 0.9500 . ?
C16 O4 1.206(10) . ?
C16 C17 1.586(12) . ?
C17 C19 1.500(15) . ?
C17 C18 1.512(14) . ?
C17 C20 1.543(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.498(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.555(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.548(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.537(11) . ?
C25 O5 1.258(10) . ?
C25 C26 1.390(12) . ?
C26 C27 1.391(11) . ?
C26 H26 0.9500 . ?
C27 O6 1.283(9) . ?
C27 C28 1.524(11) . ?
C28 C33 1.367(11) . ?
C28 C29 1.414(12) . ?
C29 C30 1.401(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.352(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.415(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.414(10) . ?
C32 C34 1.466(11) . ?
C33 H33 0.9500 . ?
C34 O7 1.278(9) . ?
C34 C35 1.404(11) . ?
C35 C36 1.425(12) . ?
C35 H35 0.9500 . ?
C36 O8 1.277(10) . ?
C36 C37 1.528(11) . ?
C37 C38 1.490(13) . ?
C37 C40 1.560(13) . ?
C37 C39 1.566(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41A N1A 1.323(11) . ?
C41A C42A 1.379(12) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.329(11) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.429(11) . ?
C43A N2A 1.501(12) . ?
C44A C45A 1.387(13) . ?
C44A H44A 0.9500 . ?
C45A N1A 1.357(11) . ?
C45A H45A 0.9500 . ?
N1A Cu1 2.332(6) . ?
N2A N2A 1.173(15) 2_574 ?
C42B C41B 1.397(19) . ?
C42B H42B 0.9500 . ?
C45B C44B 1.383(19) . ?
C45B H45B 0.9500 . ?
C41B H41B 0.9500 . ?
C44B H44B 0.9500 . ?
N3 N3 1.082(19) 2_653 ?
N3 C46 1.569(15) . ?
C46 C47 1.311(12) . ?
C46 C50 1.385(12) . ?
C47 C48 1.413(13) . ?
C47 H47 0.9500 . ?
C48 N4 1.325(11) . ?
C48 H48 0.9500 . ?
C49 N4 1.346(11) . ?
C49 C50 1.382(13) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
N4 Cu2 2.325(7) . ?
O2T C8T 1.430(16) . ?
O2T C5T 1.469(16) . ?
C5T C6T 1.473(16) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T C7T 1.513(17) . ?
C6T H6T1 0.9900 . ?
C6T H6T2 0.9900 . ?
C7T C8T 1.500(17) . ?
C7T H7T1 0.9900 . ?
C7T H7T2 0.9900 . ?
C8T H8T1 0.9900 . ?
C8T H8T2 0.9900 . ?
O3T C12T 1.422(16) . ?
O3T C9T 1.470(17) . ?
C9T C10T 1.466(17) . ?
C9T H9T1 0.9900 . ?
C9T H9T2 0.9900 . ?
C10T C11T 1.495(16) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C11T C12T 1.421(16) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
O1T C1T 1.481(16) . ?
O1T C4T 1.528(17) . ?
C1T C2T 1.367(18) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.528(19) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.444(19) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
O1 Cu1 1.975(6) . ?
O2 Cu1 1.924(5) . ?
O3 Cu1 1.936(6) 2_564 ?
O4 Cu1 1.902(6) 2_564 ?
O5 Cu2 1.946(6) . ?
O6 Cu2 1.923(5) . ?
O7 Cu2 1.946(6) 2_663 ?
O8 Cu2 1.923(5) 2_663 ?
Cu1 O4 1.902(6) 2_564 ?
Cu1 O3 1.936(6) 2_564 ?
Cu2 O8 1.923(5) 2_663 ?
Cu2 O7 1.946(6) 2_663 ?
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
C1 C4 C5 O1 51.4(12) . . . . ?
C3 C4 C5 O1 173.6(9) . . . . ?
C2 C4 C5 O1 -64.5(11) . . . . ?
C1 C4 C5 C6 -131.6(10) . . . . ?
C3 C4 C5 C6 -9.5(14) . . . . ?
C2 C4 C5 C6 112.4(10) . . . . ?
O1 C5 C6 C7 3.8(16) . . . . ?
C4 C5 C6 C7 -172.9(9) . . . . ?
C5 C6 C7 O2 -5.6(16) . . . . ?
C5 C6 C7 C8 174.9(9) . . . . ?
O2 C7 C8 C13 -13.2(12) . . . . ?
C6 C7 C8 C13 166.4(9) . . . . ?
O2 C7 C8 C9 162.7(9) . . . . ?
C6 C7 C8 C9 -17.7(15) . . . . ?
C13 C8 C9 C10 -0.6(16) . . . . ?
C7 C8 C9 C10 -176.6(10) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 2.2(16) . . . . ?
C10 C11 C12 C14 179.8(11) . . . . ?
C9 C8 C13 C12 2.5(14) . . . . ?
C7 C8 C13 C12 178.6(8) . . . . ?
C11 C12 C13 C8 -3.3(13) . . . . ?
C14 C12 C13 C8 179.1(8) . . . . ?
C11 C12 C14 O3 176.9(9) . . . . ?
C13 C12 C14 O3 -5.6(12) . . . . ?
C11 C12 C14 C15 -0.7(14) . . . . ?
C13 C12 C14 C15 176.8(8) . . . . ?
O3 C14 C15 C16 1.3(14) . . . . ?
C12 C14 C15 C16 178.7(8) . . . . ?
C14 C15 C16 O4 2.9(14) . . . . ?
C14 C15 C16 C17 -177.2(8) . . . . ?
O4 C16 C17 C19 53.5(11) . . . . ?
C15 C16 C17 C19 -126.4(9) . . . . ?
O4 C16 C17 C18 177.7(9) . . . . ?
C15 C16 C17 C18 -2.2(12) . . . . ?
O4 C16 C17 C20 -66.3(10) . . . . ?
C15 C16 C17 C20 113.8(9) . . . . ?
C21 C24 C25 O5 -52.1(11) . . . . ?
C23 C24 C25 O5 -173.8(8) . . . . ?
C22 C24 C25 O5 67.0(10) . . . . ?
C21 C24 C25 C26 131.8(9) . . . . ?
C23 C24 C25 C26 10.1(12) . . . . ?
C22 C24 C25 C26 -109.1(10) . . . . ?
O5 C25 C26 C27 -2.2(15) . . . . ?
C24 C25 C26 C27 173.5(8) . . . . ?
C25 C26 C27 O6 2.0(15) . . . . ?
C25 C26 C27 C28 -177.5(8) . . . . ?
O6 C27 C28 C33 4.2(11) . . . . ?
C26 C27 C28 C33 -176.2(8) . . . . ?
O6 C27 C28 C29 -173.3(9) . . . . ?
C26 C27 C28 C29 6.3(13) . . . . ?
C33 C28 C29 C30 0.0(16) . . . . ?
C27 C28 C29 C30 177.5(10) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 -2.1(16) . . . . ?
C30 C31 C32 C34 -179.9(11) . . . . ?
C29 C28 C33 C32 -1.5(13) . . . . ?
C27 C28 C33 C32 -179.0(8) . . . . ?
C31 C32 C33 C28 2.5(13) . . . . ?
C34 C32 C33 C28 -179.7(8) . . . . ?
C33 C32 C34 O7 10.3(11) . . . . ?
C31 C32 C34 O7 -172.0(9) . . . . ?
C33 C32 C34 C35 -171.2(8) . . . . ?
C31 C32 C34 C35 6.5(13) . . . . ?
O7 C34 C35 C36 4.4(13) . . . . ?
C32 C34 C35 C36 -174.0(8) . . . . ?
C34 C35 C36 O8 -2.1(13) . . . . ?
C34 C35 C36 C37 174.4(8) . . . . ?
O8 C36 C37 C38 -173.3(7) . . . . ?
C35 C36 C37 C38 9.9(11) . . . . ?
O8 C36 C37 C40 65.6(9) . . . . ?
C35 C36 C37 C40 -111.2(9) . . . . ?
O8 C36 C37 C39 -48.0(11) . . . . ?
C35 C36 C37 C39 135.2(9) . . . . ?
N1A C41A C42A C43A -4(2) . . . . ?
C41A C42A C43A C44A 6.2(18) . . . . ?
C41A C42A C43A N2A 177.3(10) . . . . ?
C42A C43A C44A C45A -4.7(17) . . . . ?
N2A C43A C44A C45A -177.1(10) . . . . ?
C43A C44A C45A N1A 0.6(18) . . . . ?
C42A C41A N1A C45A -0.7(17) . . . . ?
C42A C41A N1A Cu1 -175.9(9) . . . . ?
C44A C45A N1A C41A 2.1(17) . . . . ?
C44A C45A N1A Cu1 177.4(9) . . . . ?
C42A C43A N2A N2A 9.6(18) . . . 2_574 ?
C44A C43A N2A N2A -179.0(12) . . . 2_574 ?
N3 N3 C46 C47 5(2) 2_653 . . . ?
N3 N3 C46 C50 -179.2(16) 2_653 . . . ?
C50 C46 C47 C48 5(2) . . . . ?
N3 C46 C47 C48 -179.8(13) . . . . ?
C46 C47 C48 N4 -1(2) . . . . ?
N4 C49 C50 C46 -1(2) . . . . ?
C47 C46 C50 C49 -4(2) . . . . ?
N3 C46 C50 C49 -179.7(13) . . . . ?
C47 C48 N4 C49 -3(2) . . . . ?
C47 C48 N4 Cu2 -179.8(11) . . . . ?
C50 C49 N4 C48 4(2) . . . . ?
C50 C49 N4 Cu2 -179.0(11) . . . . ?
C8T O2T C5T C6T 31(2) . . . . ?
O2T C5T C6T C7T -8(3) . . . . ?
C5T C6T C7T C8T -17(3) . . . . ?
C5T O2T C8T C7T -43(2) . . . . ?
C6T C7T C8T O2T 37(3) . . . . ?
C12T O3T C9T C10T 29(3) . . . . ?
O3T C9T C10T C11T -25(3) . . . . ?
C9T C10T C11T C12T 9(3) . . . . ?
C10T C11T C12T O3T 9(4) . . . . ?
C9T O3T C12T C11T -23(3) . . . . ?
C4T O1T C1T C2T 8.2(18) . . . . ?
O1T C1T C2T C3T -33.8(19) . . . . ?
C1T C2T C3T C4T 46.7(18) . . . . ?
C2T C3T C4T O1T -39.9(16) . . . . ?
C1T O1T C4T C3T 21.9(16) . . . . ?
C6 C5 O1 Cu1 2.3(14) . . . . ?
C4 C5 O1 Cu1 179.1(6) . . . . ?
C6 C7 O2 Cu1 1.1(13) . . . . ?
C8 C7 O2 Cu1 -179.3(5) . . . . ?
C15 C14 O3 Cu1 -4.0(12) . . . 2_564 ?
C12 C14 O3 Cu1 178.5(5) . . . 2_564 ?
C15 C16 O4 Cu1 -3.7(12) . . . 2_564 ?
C17 C16 O4 Cu1 176.4(6) . . . 2_564 ?
C26 C25 O5 Cu2 3.2(13) . . . . ?
C24 C25 O5 Cu2 -172.7(6) . . . . ?
C26 C27 O6 Cu2 -2.9(12) . . . . ?
C28 C27 O6 Cu2 176.7(5) . . . . ?
C35 C34 O7 Cu2 0.4(11) . . . 2_663 ?
C32 C34 O7 Cu2 178.9(5) . . . 2_663 ?
C35 C36 O8 Cu2 -4.8(11) . . . 2_663 ?
C37 C36 O8 Cu2 178.6(5) . . . 2_663 ?
C7 O2 Cu1 O3 -166.6(7) . . . 2_564 ?
C7 O2 Cu1 O1 3.2(7) . . . . ?
C7 O2 Cu1 N1A 96.4(7) . . . . ?
C5 O1 Cu1 O4 166.6(8) . . . 2_564 ?
C5 O1 Cu1 O2 -4.8(8) . . . . ?
C5 O1 Cu1 O3 72.4(16) . . . 2_564 ?
C5 O1 Cu1 N1A -102.3(8) . . . . ?
C41A N1A Cu1 O4 -135.5(8) . . . 2_564 ?
C45A N1A Cu1 O4 49.3(8) . . . 2_564 ?
C41A N1A Cu1 O2 45.5(8) . . . . ?
C45A N1A Cu1 O2 -129.6(8) . . . . ?
C41A N1A Cu1 O3 -42.0(8) . . . 2_564 ?
C45A N1A Cu1 O3 142.9(8) . . . 2_564 ?
C41A N1A Cu1 O1 137.1(8) . . . . ?
C45A N1A Cu1 O1 -38.1(8) . . . . ?
C27 O6 Cu2 O5 2.8(7) . . . . ?
C27 O6 Cu2 O7 174.4(7) . . . 2_663 ?
C27 O6 Cu2 N4 -89.5(7) . . . . ?
C25 O5 Cu2 O6 -3.0(7) . . . . ?
C25 O5 Cu2 O8 -174.0(7) . . . 2_663 ?
C25 O5 Cu2 N4 93.1(7) . . . . ?
C48 N4 Cu2 O6 -172.1(10) . . . . ?
C49 N4 Cu2 O6 11.5(9) . . . . ?
C48 N4 Cu2 O8 8.0(10) . . . 2_663 ?
C49 N4 Cu2 O8 -168.4(9) . . . 2_663 ?
C48 N4 Cu2 O5 95.8(10) . . . . ?
C49 N4 Cu2 O5 -80.6(9) . . . . ?
C48 N4 Cu2 O7 -84.7(10) . . . 2_663 ?
C49 N4 Cu2 O7 98.9(9) . . . 2_663 ?
