#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008187.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_7008187
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         'C54 H68 Cu2 N4 O8, 3.25(C4 H8 O)'
_chemical_formula_sum            'C67 H94 Cu2 N4 O11.25'
_chemical_formula_weight         1262.54
_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                94.774(3)
_cell_angle_beta                 107.625(3)
_cell_angle_gamma                111.025(3)
_cell_formula_units_Z            2
_cell_length_a                   14.900(3)
_cell_length_b                   15.948(3)
_cell_length_c                   17.283(3)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.611
_cell_measurement_theta_min      2.215
_cell_volume                     3567.5(12)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.903
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            33366
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0.06
_diffrn_standards_number         193
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.960
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         16053
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0813
_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)+(0.1392P)²+3.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                10407
_reflns_number_total             16053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418870e.txt
_cod_data_source_block           lj40sad
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008187
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
Cu1 Cu 0.77436(4) 0.61585(3) 0.14579(3) 0.02980(16) Uani 1 1 d . . .
N1 N 0.8794(3) 0.6211(3) 0.0766(3) 0.0366(9) Uani 1 1 d . . .
N2 N 1.0846(4) 0.6130(3) -0.0431(4) 0.0671(15) Uani 1 1 d . . .
O1 O 0.8561(3) 0.7392(2) 0.2112(2) 0.0424(9) Uani 1 1 d . . .
O2 O 0.6784(2) 0.65438(19) 0.07000(19) 0.0312(7) Uani 1 1 d . . .
O3 O 0.3245(2) 0.51106(19) -0.09929(19) 0.0307(7) Uani 1 1 d . . .
O4 O 0.1486(2) 0.4192(2) -0.2403(2) 0.0394(8) Uani 1 1 d . . .
C1A C 1.0302(6) 0.8970(9) 0.2800(9) 0.056(3) Uiso 0.45(3) 1 d PD A 1
H1A1 H 1.0832 0.9554 0.3163 0.084 Uiso 0.45(3) 1 calc PR A 1
H1A2 H 1.0403 0.8890 0.2269 0.084 Uiso 0.45(3) 1 calc PR A 1
H1A3 H 1.0352 0.8461 0.3068 0.084 Uiso 0.45(3) 1 calc PR A 1
C2A C 0.9238(12) 0.9849(5) 0.2320(9) 0.056(3) Uiso 0.45(3) 1 d PD A 1
H2A1 H 0.8608 0.9928 0.2294 0.084 Uiso 0.45(3) 1 calc PR A 1
H2A2 H 0.9277 0.9789 0.1763 0.084 Uiso 0.45(3) 1 calc PR A 1
H2A3 H 0.9838 1.0385 0.2696 0.084 Uiso 0.45(3) 1 calc PR A 1
C3A C 0.9049(10) 0.8984(11) 0.3460(5) 0.056(3) Uiso 0.45(3) 1 d PD A 1
H3A1 H 0.8884 0.8369 0.3582 0.084 Uiso 0.45(3) 1 calc PR A 1
H3A2 H 0.8474 0.9162 0.3421 0.084 Uiso 0.45(3) 1 calc PR A 1
H3A3 H 0.9672 0.9427 0.3905 0.084 Uiso 0.45(3) 1 calc PR A 1
C1B C 1.0271(5) 0.9103(8) 0.2619(7) 0.051(3) Uiso 0.55(3) 1 d PD A 2
H1B1 H 1.0802 0.9648 0.3037 0.077 Uiso 0.55(3) 1 calc PR A 2
H1B2 H 1.0284 0.9183 0.2066 0.077 Uiso 0.55(3) 1 calc PR A 2
H1B3 H 1.0404 0.8559 0.2737 0.077 Uiso 0.55(3) 1 calc PR A 2
C2B C 0.8990(9) 0.9816(5) 0.2539(8) 0.051(3) Uiso 0.55(3) 1 d PD A 2
H2B1 H 0.8286 0.9678 0.2518 0.077 Uiso 0.55(3) 1 calc PR A 2
H2B2 H 0.9057 0.9987 0.2020 0.077 Uiso 0.55(3) 1 calc PR A 2
H2B3 H 0.9476 1.0328 0.3009 0.077 Uiso 0.55(3) 1 calc PR A 2
C3B C 0.9181(9) 0.8782(8) 0.3506(4) 0.051(3) Uiso 0.55(3) 1 d PD A 2
H3B1 H 0.9643 0.9337 0.3940 0.077 Uiso 0.55(3) 1 calc PR A 2
H3B2 H 0.9397 0.8279 0.3624 0.077 Uiso 0.55(3) 1 calc PR A 2
H3B3 H 0.8475 0.8607 0.3495 0.077 Uiso 0.55(3) 1 calc PR A 2
C4 C 0.9225(4) 0.8975(3) 0.2645(3) 0.0490(14) Uani 1 1 d D . .
C5 C 0.8405(3) 0.8105(3) 0.1986(3) 0.0345(10) Uani 1 1 d D A .
C6 C 0.7590(3) 0.8126(3) 0.1354(3) 0.0347(10) Uani 1 1 d . . .
H6 H 0.7547 0.8703 0.1320 0.042 Uiso 1 1 calc R A .
C7 C 0.6818(3) 0.7348(3) 0.0757(2) 0.0226(8) Uani 1 1 d . A .
C8 C 0.5922(3) 0.7444(3) 0.0136(2) 0.0218(8) Uani 1 1 d . . .
C9 C 0.5903(3) 0.8298(3) 0.0010(3) 0.0281(9) Uani 1 1 d . A .
H9 H 0.6489 0.8849 0.0307 0.034 Uiso 1 1 calc R . .
C10 C 0.5038(3) 0.8339(3) -0.0543(3) 0.0298(9) Uani 1 1 d . . .
H10 H 0.5028 0.8919 -0.0619 0.036 Uiso 1 1 calc R A .
C11 C 0.4176(3) 0.7532(3) -0.0992(3) 0.0283(9) Uani 1 1 d . A .
H11 H 0.3584 0.7565 -0.1374 0.034 Uiso 1 1 calc R . .
C12 C 0.4183(3) 0.6677(3) -0.0878(2) 0.0239(8) Uani 1 1 d . . .
C13 C 0.5063(3) 0.6652(3) -0.0314(2) 0.0217(8) Uani 1 1 d . A .
H13 H 0.5072 0.6073 -0.0235 0.026 Uiso 1 1 calc R . .
C14 C 0.3289(3) 0.5790(3) -0.1337(3) 0.0249(8) Uani 1 1 d . A .
C15 C 0.2590(3) 0.5760(3) -0.2102(3) 0.0319(10) Uani 1 1 d . . .
H15 H 0.2701 0.6315 -0.2297 0.038 Uiso 1 1 calc R A .
C16 C 0.1741(3) 0.4971(3) -0.2597(2) 0.0334(10) Uani 1 1 d D A .
C17 C 0.1035(4) 0.4967(3) -0.3461(3) 0.0487(14) Uani 1 1 d D . .
C18A C 0.1248(9) 0.5912(5) -0.3644(6) 0.057(3) Uiso 0.55(2) 1 d PD A 1
H18A H 0.0681 0.5882 -0.4132 0.085 Uiso 0.55(2) 1 calc PR A 1
H18B H 0.1892 0.6139 -0.3754 0.085 Uiso 0.55(2) 1 calc PR A 1
H18C H 0.1310 0.6331 -0.3164 0.085 Uiso 0.55(2) 1 calc PR A 1
C19A C -0.0094(5) 0.4478(8) -0.3527(6) 0.057(3) Uiso 0.55(2) 1 d PD A 1
H19A H -0.0552 0.4371 -0.4103 0.085 Uiso 0.55(2) 1 calc PR A 1
H19B H -0.0248 0.4864 -0.3160 0.085 Uiso 0.55(2) 1 calc PR A 1
H19C H -0.0199 0.3887 -0.3361 0.085 Uiso 0.55(2) 1 calc PR A 1
C20A C 0.1218(9) 0.4378(9) -0.4109(5) 0.057(3) Uiso 0.55(2) 1 d PD A 1
H20A H 0.1115 0.3773 -0.3976 0.085 Uiso 0.55(2) 1 calc PR A 1
H20B H 0.1924 0.4687 -0.4095 0.085 Uiso 0.55(2) 1 calc PR A 1
H20C H 0.0731 0.4303 -0.4665 0.085 Uiso 0.55(2) 1 calc PR A 1
C18B C 0.0898(12) 0.5886(7) -0.3446(8) 0.064(3) Uiso 0.45(2) 1 d PD A 2
H18D H 0.0416 0.5863 -0.3987 0.096 Uiso 0.45(2) 1 calc PR A 2
H18E H 0.1565 0.6395 -0.3330 0.096 Uiso 0.45(2) 1 calc PR A 2
H18F H 0.0625 0.5980 -0.3012 0.096 Uiso 0.45(2) 1 calc PR A 2
C19B C -0.0013(7) 0.4191(8) -0.3721(8) 0.064(3) Uiso 0.45(2) 1 d PD A 2
H19D H -0.0352 0.4279 -0.3334 0.096 Uiso 0.45(2) 1 calc PR A 2
H19E H 0.0061 0.3605 -0.3713 0.096 Uiso 0.45(2) 1 calc PR A 2
H19F H -0.0429 0.4185 -0.4284 0.096 Uiso 0.45(2) 1 calc PR A 2
C20B C 0.1549(10) 0.4882(13) -0.4097(6) 0.064(3) Uiso 0.45(2) 1 d PD A 2
H20D H 0.1798 0.4392 -0.4023 0.096 Uiso 0.45(2) 1 calc PR A 2
H20E H 0.2130 0.5466 -0.4012 0.096 Uiso 0.45(2) 1 calc PR A 2
H20F H 0.1047 0.4735 -0.4661 0.096 Uiso 0.45(2) 1 calc PR A 2
C21 C 0.8509(4) 0.6013(3) -0.0064(3) 0.0448(12) Uani 1 1 d . . .
H21 H 0.7814 0.5883 -0.0383 0.054 Uiso 1 1 calc R . .
C22 C 0.9145(4) 0.5982(4) -0.0490(4) 0.0490(13) Uani 1 1 d . . .
H22 H 0.8885 0.5834 -0.1081 0.059 Uiso 1 1 calc R . .
C23 C 1.0175(4) 0.6172(3) -0.0049(4) 0.0496(14) Uani 1 1 d . . .
C24 C 1.0493(4) 0.6394(4) 0.0830(4) 0.0463(13) Uani 1 1 d . . .
H24 H 1.1187 0.6538 0.1165 0.056 Uiso 1 1 calc R . .
C25 C 0.9795(4) 0.6402(3) 0.1196(3) 0.0406(11) Uani 1 1 d . . .
H25 H 1.0028 0.6550 0.1786 0.049 Uiso 1 1 calc R . .
C26 C 1.0493(6) 0.5910(5) -0.1339(5) 0.078(2) Uani 1 1 d . . .
H26A H 0.9907 0.5311 -0.1554 0.117 Uiso 1 1 calc R . .
H26B H 1.1055 0.5888 -0.1512 0.117 Uiso 1 1 calc R . .
H26C H 1.0283 0.6384 -0.1559 0.117 Uiso 1 1 calc R . .
C27 C 1.1926(5) 0.6363(5) 0.0047(5) 0.078(2) Uani 1 1 d . . .
H27A H 1.2260 0.7012 0.0333 0.116 Uiso 1 1 calc R . .
H27B H 1.2270 0.6255 -0.0329 0.116 Uiso 1 1 calc R . .
H27C H 1.1975 0.5977 0.0457 0.116 Uiso 1 1 calc R . .
Cu2 Cu 0.55100(4) -0.00084(4) 0.22375(3) 0.02859(16) Uani 1 1 d . . .
N3 N 0.5502(3) -0.1428(3) 0.2152(2) 0.0341(8) Uani 1 1 d . . .
N4 N 0.5372(4) -0.4093(3) 0.2208(3) 0.0511(11) Uani 1 1 d . . .
O5 O 0.6689(2) 0.0587(2) 0.32559(18) 0.0360(7) Uani 1 1 d . . .
O6 O 0.6324(2) 0.0474(2) 0.15697(18) 0.0314(7) Uani 1 1 d . . .
O7 O 0.5700(2) 0.0318(2) -0.12574(18) 0.0301(7) Uani 1 1 d . . .
O8 O 0.5315(2) 0.0291(2) -0.29351(19) 0.0357(7) Uani 1 1 d . . .
C28 C 0.8293(4) 0.0649(4) 0.4639(3) 0.0495(13) Uani 1 1 d . . .
H28A H 0.7573 0.0269 0.4549 0.074 Uiso 1 1 calc R . .
H28B H 0.8689 0.0864 0.5237 0.074 Uiso 1 1 calc R . .
H28C H 0.8580 0.0282 0.4388 0.074 Uiso 1 1 calc R . .
C29 C 0.8000(5) 0.2081(4) 0.4692(3) 0.0521(14) Uani 1 1 d . . .
H29A H 0.8054 0.2627 0.4456 0.078 Uiso 1 1 calc R . .
H29B H 0.8434 0.2271 0.5283 0.078 Uiso 1 1 calc R . .
H29C H 0.7282 0.1733 0.4633 0.078 Uiso 1 1 calc R . .
C30 C 0.9471(4) 0.2028(4) 0.4315(3) 0.0524(14) Uani 1 1 d . . .
H30A H 0.9682 0.1654 0.3987 0.079 Uiso 1 1 calc R . .
H30B H 0.9920 0.2189 0.4900 0.079 Uiso 1 1 calc R . .
H30C H 0.9525 0.2591 0.4108 0.079 Uiso 1 1 calc R . .
C31 C 0.8353(4) 0.1480(3) 0.4234(3) 0.0357(10) Uani 1 1 d . . .
C32 C 0.7595(3) 0.1122(3) 0.3334(3) 0.0299(9) Uani 1 1 d . . .
C33 C 0.7913(3) 0.1359(3) 0.2671(3) 0.0316(9) Uani 1 1 d . . .
H33 H 0.8597 0.1795 0.2796 0.038 Uiso 1 1 calc R . .
C34 C 0.7278(3) 0.0991(3) 0.1827(2) 0.0247(8) Uani 1 1 d . . .
C35 C 0.7721(3) 0.1198(3) 0.1158(3) 0.0248(8) Uani 1 1 d . . .
C36 C 0.8779(3) 0.1593(3) 0.1315(3) 0.0326(10) Uani 1 1 d . . .
H36 H 0.9253 0.1760 0.1870 0.039 Uiso 1 1 calc R . .
C37 C 0.9140(3) 0.1742(3) 0.0666(3) 0.0368(10) Uani 1 1 d . . .
H37 H 0.9860 0.2019 0.0781 0.044 Uiso 1 1 calc R . .
C38 C 0.8464(3) 0.1492(3) -0.0146(3) 0.0322(10) Uani 1 1 d . . .
H38 H 0.8721 0.1583 -0.0587 0.039 Uiso 1 1 calc R . .
C39 C 0.7396(3) 0.1101(3) -0.0321(3) 0.0256(8) Uani 1 1 d . . .
C40 C 0.7046(3) 0.0948(3) 0.0330(3) 0.0240(8) Uani 1 1 d . . .
H40 H 0.6326 0.0666 0.0214 0.029 Uiso 1 1 calc R . .
C41 C 0.6619(3) 0.0828(3) -0.1188(3) 0.0261(8) Uani 1 1 d . . .
C42 C 0.6912(3) 0.1150(3) -0.1840(3) 0.0320(9) Uani 1 1 d . . .
H42 H 0.7600 0.1581 -0.1710 0.038 Uiso 1 1 calc R . .
C43 C 0.6244(4) 0.0872(3) -0.2678(3) 0.0328(10) Uani 1 1 d . . .
C44 C 0.6606(4) 0.1238(4) -0.3377(3) 0.0487(13) Uani 1 1 d . . .
C45 C 0.7649(5) 0.2062(5) -0.3054(4) 0.0639(18) Uani 1 1 d . . .
H45A H 0.7820 0.2282 -0.3526 0.096 Uiso 1 1 calc R . .
H45B H 0.8180 0.1876 -0.2727 0.096 Uiso 1 1 calc R . .
H45C H 0.7615 0.2557 -0.2704 0.096 Uiso 1 1 calc R . .
C46 C 0.5791(6) 0.1518(6) -0.3924(5) 0.088(3) Uani 1 1 d . . .
H46A H 0.5745 0.2022 -0.3596 0.131 Uiso 1 1 calc R . .
H46B H 0.5123 0.0990 -0.4134 0.131 Uiso 1 1 calc R . .
H46C H 0.5983 0.1721 -0.4392 0.131 Uiso 1 1 calc R . .
C47 C 0.6697(7) 0.0441(5) -0.3865(5) 0.098(3) Uani 1 1 d . . .
H47A H 0.6901 0.0633 -0.4332 0.147 Uiso 1 1 calc R . .
H47B H 0.6031 -0.0090 -0.4077 0.147 Uiso 1 1 calc R . .
H47C H 0.7217 0.0270 -0.3497 0.147 Uiso 1 1 calc R . .
C48 C 0.4829(4) -0.2154(3) 0.1544(3) 0.0343(10) Uani 1 1 d . . .
H48 H 0.4377 -0.2048 0.1080 0.041 Uiso 1 1 calc R . .
C49 C 0.4739(4) -0.3043(3) 0.1536(3) 0.0390(11) Uani 1 1 d . . .
H49 H 0.4228 -0.3526 0.1083 0.047 Uiso 1 1 calc R . .
C50 C 0.5400(4) -0.3236(3) 0.2195(3) 0.0385(11) Uani 1 1 d . . .
C51 C 0.6083(4) -0.2484(4) 0.2849(3) 0.0471(13) Uani 1 1 d . . .
H51 H 0.6534 -0.2567 0.3329 0.057 Uiso 1 1 calc R . .
C52 C 0.6099(4) -0.1618(3) 0.2793(3) 0.0431(12) Uani 1 1 d . . .
H52 H 0.6573 -0.1122 0.3248 0.052 Uiso 1 1 calc R . .
C53 C 0.4711(6) -0.4840(4) 0.1499(4) 0.0680(18) Uani 1 1 d . . .
H53A H 0.3998 -0.4904 0.1361 0.102 Uiso 1 1 calc R . .
H53B H 0.4758 -0.5413 0.1631 0.102 Uiso 1 1 calc R . .
H53C H 0.4927 -0.4713 0.1024 0.102 Uiso 1 1 calc R . .
C54 C 0.6161(6) -0.4234(4) 0.2850(5) 0.0691(19) Uani 1 1 d . . .
H54A H 0.6839 -0.3863 0.2835 0.104 Uiso 1 1 calc R . .
H54B H 0.6041 -0.4886 0.2752 0.104 Uiso 1 1 calc R . .
H54C H 0.6136 -0.4048 0.3395 0.104 Uiso 1 1 calc R . .
O1T O 0.8244(6) 0.7931(6) 0.8523(6) 0.142(3) Uani 1 1 d . . .
C1T C 0.8119(12) 0.8112(9) 0.9295(9) 0.170(7) Uani 1 1 d . . .
H1T H 0.8677 0.8072 0.9759 0.204 Uiso 1 1 calc R . .
H2T H 0.7448 0.7671 0.9287 0.204 Uiso 1 1 calc R . .
C2T C 0.8166(13) 0.9031(8) 0.9374(11) 0.177(7) Uani 1 1 d . . .
H3T H 0.7463 0.9015 0.9198 0.213 Uiso 1 1 calc R . .
H4T H 0.8542 0.9370 0.9960 0.213 Uiso 1 1 calc R . .
C3T C 0.8676(16) 0.9465(10) 0.8870(11) 0.214(10) Uani 1 1 d . . .
H5T H 0.8385 0.9893 0.8627 0.257 Uiso 1 1 calc R . .
H6T H 0.9420 0.9816 0.9193 0.257 Uiso 1 1 calc R . .
C4T C 0.8527(12) 0.8773(10) 0.8261(8) 0.146(5) Uani 1 1 d . . .
H7T H 0.9168 0.8905 0.8142 0.175 Uiso 1 1 calc R . .
H8T H 0.7977 0.8731 0.7744 0.175 Uiso 1 1 calc R . .
O2T O 0.6757(7) 0.6872(6) 0.4867(6) 0.156(3) Uani 1 1 d . . .
C5T C 0.6349(13) 0.7365(14) 0.5265(14) 0.227(10) Uani 1 1 d . . .
H9T H 0.6242 0.7121 0.5753 0.272 Uiso 1 1 calc R . .
H10T H 0.5682 0.7321 0.4878 0.272 Uiso 1 1 calc R . .
C6T C 0.7084(13) 0.8290(10) 0.5517(13) 0.194(8) Uani 1 1 d . . .
H11T H 0.6861 0.8658 0.5126 0.233 Uiso 1 1 calc R . .
H12T H 0.7155 0.8563 0.6079 0.233 Uiso 1 1 calc R . .
C7T C 0.8022(11) 0.8289(9) 0.5520(12) 0.189(8) Uani 1 1 d . . .
H13T H 0.8533 0.8489 0.6093 0.226 Uiso 1 1 calc R . .
H14T H 0.8299 0.8707 0.5177 0.226 Uiso 1 1 calc R . .
C8T C 0.7789(8) 0.7337(10) 0.5166(10) 0.168(7) Uani 1 1 d . . .
H15T H 0.8064 0.7315 0.4713 0.202 Uiso 1 1 calc R . .
H16T H 0.8110 0.7057 0.5599 0.202 Uiso 1 1 calc R . .
O3T O 0.5393(13) 0.8124(7) 0.7328(7) 0.348(12) Uani 1 1 d D . .
C9T C 0.5370(15) 0.7208(10) 0.7388(9) 0.246(13) Uani 1 1 d D . .
H17T H 0.6067 0.7215 0.7511 0.296 Uiso 1 1 calc R . .
H18T H 0.5117 0.6993 0.7833 0.296 Uiso 1 1 calc R . .
C10T C 0.4670(11) 0.6612(7) 0.6579(11) 0.193(8) Uani 1 1 d D . .
H19T H 0.4127 0.6080 0.6653 0.231 Uiso 1 1 calc R . .
H20T H 0.5053 0.6377 0.6305 0.231 Uiso 1 1 calc R . .
C11T C 0.4199(9) 0.7132(7) 0.6058(9) 0.185(7) Uani 1 1 d D . .
H21T H 0.4376 0.7155 0.5550 0.222 Uiso 1 1 calc R . .
H22T H 0.3440 0.6850 0.5893 0.222 Uiso 1 1 calc R . .
C12T C 0.4630(8) 0.8044(6) 0.6579(7) 0.202(9) Uani 1 1 d D . .
H23T H 0.4931 0.8507 0.6279 0.243 Uiso 1 1 calc R . .
H24T H 0.4076 0.8170 0.6699 0.243 Uiso 1 1 calc R . .
O4T O 0.7828(8) 0.5253(6) -0.2645(7) 0.108(5) Uiso 0.25 1 d PRD . .
C13T C 0.7097(8) 0.4329(6) -0.2856(7) 0.108(5) Uiso 0.25 1 d PRD . .
H13A H 0.6866 0.4191 -0.2383 0.130 Uiso 0.25 1 calc PR . .
H13B H 0.7432 0.3914 -0.2949 0.130 Uiso 0.25 1 calc PR . .
C14T C 0.6200(8) 0.4141(6) -0.3599(7) 0.108(5) Uiso 0.25 1 d PRD . .
H14A H 0.6268 0.3856 -0.4097 0.130 Uiso 0.25 1 calc PR . .
H14B H 0.5559 0.3730 -0.3535 0.130 Uiso 0.25 1 calc PR . .
C15T C 0.6204(8) 0.5001(6) -0.3654(7) 0.108(5) Uiso 0.25 1 d PRD . .
H15A H 0.5559 0.5035 -0.3636 0.130 Uiso 0.25 1 calc PR . .
H15B H 0.6314 0.5182 -0.4163 0.130 Uiso 0.25 1 calc PR . .
C16T C 0.7083(8) 0.5559(6) -0.2906(7) 0.108(5) Uiso 0.25 1 d PRD . .
H16A H 0.7395 0.6183 -0.3005 0.130 Uiso 0.25 1 calc PR . .
H16B H 0.6824 0.5620 -0.2449 0.130 Uiso 0.25 1 calc PR . .
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
O1 Cu1 O2 92.19(12) . . ?
O1 Cu1 O4 84.36(13) . 2_665 ?
O2 Cu1 O4 165.20(15) . 2_665 ?
O1 Cu1 O3 166.13(16) . 2_665 ?
O2 Cu1 O3 88.63(12) . 2_665 ?
O4 Cu1 O3 91.33(12) 2_665 2_665 ?
O1 Cu1 N1 94.44(16) . . ?
O2 Cu1 N1 99.99(14) . . ?
O4 Cu1 N1 94.64(15) 2_665 . ?
O3 Cu1 N1 99.06(14) 2_665 . ?
C21 N1 C25 115.5(5) . . ?
C21 N1 Cu1 125.3(3) . . ?
C25 N1 Cu1 119.1(3) . . ?
C23 N2 C27 121.4(6) . . ?
C23 N2 C26 119.6(6) . . ?
C27 N2 C26 118.8(6) . . ?
C5 O1 Cu1 127.0(3) . . ?
C7 O2 Cu1 125.8(3) . . ?
C14 O3 Cu1 126.4(3) . 2_665 ?
C16 O4 Cu1 127.4(3) . 2_665 ?
C4 C1A H1A1 109.5 . . ?
C4 C1A H1A2 109.5 . . ?
C4 C1A H1A3 109.5 . . ?
C4 C2A H2A1 109.5 . . ?
C4 C2A H2A2 109.5 . . ?
C4 C2A H2A3 109.5 . . ?
C4 C3A H3A1 109.5 . . ?
C4 C3A H3A2 109.5 . . ?
C4 C3A H3A3 109.5 . . ?
C4 C1B H1B1 109.5 . . ?
C4 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C4 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C4 C2B H2B1 109.5 . . ?
C4 C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C4 C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4 C3B H3B1 109.5 . . ?
C4 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C4 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C3A C4 C1B 120.2(7) . . ?
C3A C4 C2B 91.0(6) . . ?
C1B C4 C2B 113.1(5) . . ?
C3A C4 C2A 111.7(6) . . ?
C1B C4 C2A 94.0(7) . . ?
C3A C4 C5 110.9(5) . . ?
C1B C4 C5 108.3(5) . . ?
C2B C4 C5 112.4(5) . . ?
C2A C4 C5 110.4(5) . . ?
C3A C4 C1A 107.8(6) . . ?
C2B C4 C1A 123.9(7) . . ?
C2A C4 C1A 106.9(6) . . ?
C5 C4 C1A 108.9(5) . . ?
C1B C4 C3B 109.4(5) . . ?
C2B C4 C3B 106.9(5) . . ?
C2A C4 C3B 126.7(7) . . ?
C5 C4 C3B 106.4(5) . . ?
C1A C4 C3B 95.6(7) . . ?
O1 C5 C6 125.2(4) . . ?
O1 C5 C4 112.3(3) . . ?
C6 C5 C4 122.5(4) . . ?
C5 C6 C7 124.1(4) . . ?
C5 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
O2 C7 C6 125.6(4) . . ?
O2 C7 C8 115.1(3) . . ?
C6 C7 C8 119.3(3) . . ?
C13 C8 C9 118.5(4) . . ?
C13 C8 C7 118.2(3) . . ?
C9 C8 C7 123.3(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 C14 118.6(3) . . ?
C11 C12 C14 122.8(4) . . ?
C8 C13 C12 122.1(3) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O3 C14 C15 125.4(4) . . ?
O3 C14 C12 115.6(3) . . ?
C15 C14 C12 118.9(3) . . ?
C16 C15 C14 124.3(4) . . ?
C16 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
O4 C16 C15 124.5(4) . . ?
O4 C16 C17 113.5(3) . . ?
C15 C16 C17 122.0(4) . . ?
C19B C17 C18A 125.5(7) . . ?
C19B C17 C20B 110.3(6) . . ?
C18A C17 C20B 82.5(6) . . ?
C18A C17 C19A 110.9(5) . . ?
C20B C17 C19A 130.1(6) . . ?
C19B C17 C16 111.4(5) . . ?
C18A C17 C16 113.5(5) . . ?
C20B C17 C16 108.8(5) . . ?
C19A C17 C16 108.4(5) . . ?
C19B C17 C20A 85.3(6) . . ?
C18A C17 C20A 109.2(5) . . ?
C19A C17 C20A 107.8(5) . . ?
C16 C17 C20A 106.7(5) . . ?
C19B C17 C18B 108.3(6) . . ?
C20B C17 C18B 108.0(6) . . ?
C19A C17 C18B 88.8(6) . . ?
C16 C17 C18B 110.0(5) . . ?
C20A C17 C18B 132.0(6) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N1 C21 C22 125.1(5) . . ?
N1 C21 H21 117.4 . . ?
C22 C21 H21 117.4 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
N2 C23 C22 122.8(6) . . ?
N2 C23 C24 121.1(6) . . ?
C22 C23 C24 116.1(5) . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N1 C25 C24 123.9(5) . . ?
N1 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 Cu2 O7 87.63(12) . 2_655 ?
O6 Cu2 O5 91.88(13) . . ?
O7 Cu2 O5 165.86(14) 2_655 . ?
O6 Cu2 O8 170.30(14) . 2_655 ?
O7 Cu2 O8 91.50(13) 2_655 2_655 ?
O5 Cu2 O8 86.61(13) . 2_655 ?
O6 Cu2 N3 100.02(14) . . ?
O7 Cu2 N3 96.43(14) 2_655 . ?
O5 Cu2 N3 97.57(14) . . ?
O8 Cu2 N3 89.67(14) 2_655 . ?
C52 N3 C48 114.9(4) . . ?
C52 N3 Cu2 119.7(3) . . ?
C48 N3 Cu2 124.7(3) . . ?
C50 N4 C53 120.7(5) . . ?
C50 N4 C54 120.2(5) . . ?
C53 N4 C54 117.7(5) . . ?
C32 O5 Cu2 127.5(3) . . ?
C34 O6 Cu2 127.1(3) . . ?
C41 O7 Cu2 125.0(3) . 2_655 ?
C43 O8 Cu2 123.7(3) . 2_655 ?
C31 C28 H28A 109.5 . . ?
C31 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C31 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 C32 107.9(4) . . ?
C29 C31 C30 109.6(4) . . ?
C32 C31 C30 113.8(4) . . ?
C29 C31 C28 108.1(4) . . ?
C32 C31 C28 108.0(4) . . ?
C30 C31 C28 109.2(4) . . ?
O5 C32 C33 124.5(4) . . ?
O5 C32 C31 114.3(4) . . ?
C33 C32 C31 121.2(4) . . ?
C32 C33 C34 123.9(4) . . ?
C32 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
O6 C34 C33 124.8(4) . . ?
O6 C34 C35 115.1(3) . . ?
C33 C34 C35 120.1(4) . . ?
C36 C35 C40 118.1(4) . . ?
C36 C35 C34 123.3(4) . . ?
C40 C35 C34 118.6(3) . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 118.6(4) . . ?
C40 C39 C41 118.6(4) . . ?
C38 C39 C41 122.8(4) . . ?
C39 C40 C35 122.0(4) . . ?
C39 C40 H40 119.0 . . ?
C35 C40 H40 119.0 . . ?
O7 C41 C42 124.9(4) . . ?
O7 C41 C39 114.6(3) . . ?
C42 C41 C39 120.5(4) . . ?
C41 C42 C43 123.6(4) . . ?
C41 C42 H42 118.2 . . ?
C43 C42 H42 118.2 . . ?
O8 C43 C42 124.5(4) . . ?
O8 C43 C44 113.7(4) . . ?
C42 C43 C44 121.8(4) . . ?
C46 C44 C45 109.3(6) . . ?
C46 C44 C47 111.2(6) . . ?
C45 C44 C47 108.9(6) . . ?
C46 C44 C43 107.8(5) . . ?
C45 C44 C43 113.3(4) . . ?
C47 C44 C43 106.4(5) . . ?
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 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 C49 125.1(5) . . ?
N3 C48 H48 117.4 . . ?
C49 C48 H48 117.4 . . ?
C48 C49 C50 119.9(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
N4 C50 C51 122.1(5) . . ?
N4 C50 C49 122.6(5) . . ?
C51 C50 C49 115.3(5) . . ?
C52 C51 C50 119.7(5) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
N3 C52 C51 125.0(5) . . ?
N3 C52 H52 117.5 . . ?
C51 C52 H52 117.5 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C4T O1T C1T 106.9(9) . . ?
O1T C1T C2T 104.1(9) . . ?
O1T C1T H1T 110.9 . . ?
C2T C1T H1T 110.9 . . ?
O1T C1T H2T 110.9 . . ?
C2T C1T H2T 110.9 . . ?
H1T C1T H2T 109.0 . . ?
C3T C2T C1T 108.1(11) . . ?
C3T C2T H3T 110.1 . . ?
C1T C2T H3T 110.1 . . ?
C3T C2T H4T 110.1 . . ?
C1T C2T H4T 110.1 . . ?
H3T C2T H4T 108.4 . . ?
C4T C3T C2T 105.3(12) . . ?
C4T C3T H5T 110.7 . . ?
C2T C3T H5T 110.7 . . ?
C4T C3T H6T 110.7 . . ?
C2T C3T H6T 110.7 . . ?
H5T C3T H6T 108.8 . . ?
C3T C4T O1T 109.5(10) . . ?
C3T C4T H7T 109.8 . . ?
O1T C4T H7T 109.8 . . ?
C3T C4T H8T 109.8 . . ?
O1T C4T H8T 109.8 . . ?
H7T C4T H8T 108.2 . . ?
C8T O2T C5T 107.5(11) . . ?
O2T C5T C6T 106.0(11) . . ?
O2T C5T H9T 110.5 . . ?
C6T C5T H9T 110.5 . . ?
O2T C5T H10T 110.5 . . ?
C6T C5T H10T 110.5 . . ?
H9T C5T H10T 108.7 . . ?
C7T C6T C5T 107.8(12) . . ?
C7T C6T H11T 110.2 . . ?
C5T C6T H11T 110.2 . . ?
C7T C6T H12T 110.2 . . ?
C5T C6T H12T 110.2 . . ?
H11T C6T H12T 108.5 . . ?
C6T C7T C8T 105.2(11) . . ?
C6T C7T H13T 110.7 . . ?
C8T C7T H13T 110.7 . . ?
C6T C7T H14T 110.7 . . ?
C8T C7T H14T 110.7 . . ?
H13T C7T H14T 108.8 . . ?
O2T C8T C7T 107.8(11) . . ?
O2T C8T H15T 110.1 . . ?
C7T C8T H15T 110.1 . . ?
O2T C8T H16T 110.1 . . ?
C7T C8T H16T 110.1 . . ?
H15T C8T H16T 108.5 . . ?
C12T O3T C9T 108.3(9) . . ?
C10T C9T O3T 105.7(9) . . ?
C10T C9T H17T 110.6 . . ?
O3T C9T H17T 110.6 . . ?
C10T C9T H18T 110.6 . . ?
O3T C9T H18T 110.6 . . ?
H17T C9T H18T 108.7 . . ?
C9T C10T C11T 109.7(8) . . ?
C9T C10T H19T 109.7 . . ?
C11T C10T H19T 109.7 . . ?
C9T C10T H20T 109.7 . . ?
C11T C10T H20T 109.7 . . ?
H19T C10T H20T 108.2 . . ?
C12T C11T C10T 104.5(8) . . ?
C12T C11T H21T 110.9 . . ?
C10T C11T H21T 110.9 . . ?
C12T C11T H22T 110.9 . . ?
C10T C11T H22T 110.9 . . ?
H21T C11T H22T 108.9 . . ?
O3T C12T C11T 111.0(8) . . ?
O3T C12T H23T 109.4 . . ?
C11T C12T H23T 109.4 . . ?
O3T C12T H24T 109.4 . . ?
C11T C12T H24T 109.4 . . ?
H23T C12T H24T 108.0 . . ?
C16T O4T C13T 91.6 . . ?
O4T C13T C14T 112.8 . . ?
C14T C13T C16T 76.9 . . ?
O4T C13T H13A 109.0 . . ?
C14T C13T H13A 109.0 . . ?
C16T C13T H13A 101.5 . . ?
O4T C13T H13B 109.0 . . ?
C14T C13T H13B 109.0 . . ?
C16T C13T H13B 145.6 . . ?
H13A C13T H13B 107.8 . . ?
C15T C14T C13T 103.5 . . ?
C15T C14T H14A 111.1 . . ?
C13T C14T H14A 111.1 . . ?
C15T C14T H14B 111.1 . . ?
C13T C14T H14B 111.1 . . ?
H14A C14T H14B 109.0 . . ?
C14T C15T C16T 100.1 . . ?
C14T C15T H15A 111.8 . . ?
C16T C15T H15A 111.8 . . ?
C14T C15T H15B 111.8 . . ?
C16T C15T H15B 111.8 . . ?
H15A C15T H15B 109.5 . . ?
O4T C16T C15T 116.9 . . ?
O4T C16T C13T 45.8 . . ?
C15T C16T C13T 79.5 . . ?
O4T C16T H16A 108.1 . . ?
C15T C16T H16A 108.1 . . ?
C13T C16T H16A 149.2 . . ?
O4T C16T H16B 108.1 . . ?
C15T C16T H16B 108.1 . . ?
C13T C16T H16B 98.0 . . ?
H16A C16T H16B 107.3 . . ?
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 O1 1.926(3) . ?
Cu1 O2 1.941(3) . ?
Cu1 O4 1.944(3) 2_665 ?
Cu1 O3 1.946(3) 2_665 ?
Cu1 N1 2.224(4) . ?
N1 C21 1.341(7) . ?
N1 C25 1.354(6) . ?
N2 C23 1.370(7) . ?
N2 C27 1.459(9) . ?
N2 C26 1.462(9) . ?
O1 C5 1.263(5) . ?
O2 C7 1.260(5) . ?
O3 C14 1.270(5) . ?
O3 Cu1 1.946(3) 2_665 ?
O4 C16 1.268(5) . ?
O4 Cu1 1.944(3) 2_665 ?
C1A C4 1.548(7) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C4 1.541(7) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A C4 1.509(7) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C1B C4 1.513(7) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B C4 1.514(6) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B C4 1.561(7) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4 C5 1.547(6) . ?
C5 C6 1.379(6) . ?
C6 C7 1.403(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.505(5) . ?
C8 C13 1.383(5) . ?
C8 C9 1.405(5) . ?
C9 C10 1.380(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(5) . ?
C12 C14 1.493(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(6) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.543(5) . ?
C17 C19B 1.506(7) . ?
C17 C18A 1.507(6) . ?
C17 C20B 1.540(7) . ?
C17 C19A 1.543(7) . ?
C17 C20A 1.549(7) . ?
C17 C18B 1.551(7) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C22 1.375(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.418(8) . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cu2 O6 1.929(3) . ?
Cu2 O7 1.933(3) 2_655 ?
Cu2 O5 1.933(3) . ?
Cu2 O8 1.939(3) 2_655 ?
Cu2 N3 2.252(4) . ?
N3 C52 1.329(6) . ?
N3 C48 1.332(6) . ?
N4 C50 1.355(6) . ?
N4 C53 1.440(7) . ?
N4 C54 1.451(8) . ?
O5 C32 1.270(5) . ?
O6 C34 1.270(5) . ?
O7 C41 1.279(5) . ?
O7 Cu2 1.933(3) 2_655 ?
O8 C43 1.269(5) . ?
O8 Cu2 1.939(3) 2_655 ?
C28 C31 1.536(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.521(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.534(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.532(6) . ?
C32 C33 1.398(6) . ?
C33 C34 1.411(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.500(6) . ?
C35 C36 1.398(6) . ?
C35 C40 1.401(6) . ?
C36 C37 1.386(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.407(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(6) . ?
C39 C41 1.501(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(6) . ?
C42 C43 1.410(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.542(7) . ?
C44 C46 1.526(9) . ?
C44 C45 1.530(8) . ?
C44 C47 1.537(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.373(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.401(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(7) . ?
C51 C52 1.385(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1T C4T 1.414(13) . ?
O1T C1T 1.422(13) . ?
C1T C2T 1.435(15) . ?
C1T H1T 0.9900 . ?
C1T H2T 0.9900 . ?
C2T C3T 1.393(15) . ?
C2T H3T 0.9900 . ?
C2T H4T 0.9900 . ?
C3T C4T 1.366(17) . ?
C3T H5T 0.9900 . ?
C3T H6T 0.9900 . ?
C4T H7T 0.9900 . ?
C4T H8T 0.9900 . ?
O2T C8T 1.349(12) . ?
O2T C5T 1.402(16) . ?
C5T C6T 1.418(19) . ?
C5T H9T 0.9900 . ?
C5T H10T 0.9900 . ?
C6T C7T 1.397(17) . ?
C6T H11T 0.9900 . ?
C6T H12T 0.9900 . ?
C7T C8T 1.463(17) . ?
C7T H13T 0.9900 . ?
C7T H14T 0.9900 . ?
C8T H15T 0.9900 . ?
C8T H16T 0.9900 . ?
O3T C12T 1.401(9) . ?
O3T C9T 1.461(8) . ?
C9T C10T 1.460(9) . ?
C9T H17T 0.9900 . ?
C9T H18T 0.9900 . ?
C10T C11T 1.466(9) . ?
C10T H19T 0.9900 . ?
C10T H20T 0.9900 . ?
C11T C12T 1.450(8) . ?
C11T H21T 0.9900 . ?
C11T H22T 0.9900 . ?
C12T H23T 0.9900 . ?
C12T H24T 0.9900 . ?
O4T C16T 1.3401 . ?
O4T C13T 1.4174 . ?
C13T C14T 1.4618 . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C14T C15T 1.3807 . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C15T C16T 1.4582 . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C16T H16A 0.9900 . ?
C16T H16B 0.9900 . ?
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
O1 Cu1 N1 C21 -127.1(4) . . . . ?
O2 Cu1 N1 C21 -34.1(4) . . . . ?
O4 Cu1 N1 C21 148.2(4) 2_665 . . . ?
O3 Cu1 N1 C21 56.1(4) 2_665 . . . ?
O1 Cu1 N1 C25 57.1(3) . . . . ?
O2 Cu1 N1 C25 150.1(3) . . . . ?
O4 Cu1 N1 C25 -27.6(4) 2_665 . . . ?
O3 Cu1 N1 C25 -119.7(3) 2_665 . . . ?
O2 Cu1 O1 C5 -0.5(4) . . . . ?
O4 Cu1 O1 C5 -166.1(4) 2_665 . . . ?
O3 Cu1 O1 C5 -93.7(6) 2_665 . . . ?
N1 Cu1 O1 C5 99.7(4) . . . . ?
O1 Cu1 O2 C7 -2.1(4) . . . . ?
O4 Cu1 O2 C7 74.0(6) 2_665 . . . ?
O3 Cu1 O2 C7 164.1(4) 2_665 . . . ?
N1 Cu1 O2 C7 -97.0(4) . . . . ?
Cu1 O1 C5 C6 1.6(8) . . . . ?
Cu1 O1 C5 C4 179.9(3) . . . . ?
C3A C4 C5 O1 -74.8(9) . . . . ?
C1B C4 C5 O1 59.2(8) . . . . ?
C2B C4 C5 O1 -175.1(8) . . . . ?
C2A C4 C5 O1 160.8(9) . . . . ?
C1A C4 C5 O1 43.6(9) . . . . ?
C3B C4 C5 O1 -58.4(7) . . . . ?
C3A C4 C5 C6 103.5(9) . . . . ?
C1B C4 C5 C6 -122.5(7) . . . . ?
C2B C4 C5 C6 3.2(9) . . . . ?
C2A C4 C5 C6 -20.9(10) . . . . ?
C1A C4 C5 C6 -138.1(8) . . . . ?
C3B C4 C5 C6 119.9(7) . . . . ?
O1 C5 C6 C7 -0.3(8) . . . . ?
C4 C5 C6 C7 -178.4(4) . . . . ?
Cu1 O2 C7 C6 3.8(6) . . . . ?
Cu1 O2 C7 C8 -174.3(3) . . . . ?
C5 C6 C7 O2 -2.6(8) . . . . ?
C5 C6 C7 C8 175.3(4) . . . . ?
O2 C7 C8 C13 13.1(5) . . . . ?
C6 C7 C8 C13 -165.1(4) . . . . ?
O2 C7 C8 C9 -169.0(4) . . . . ?
C6 C7 C8 C9 12.8(6) . . . . ?
C13 C8 C9 C10 0.9(6) . . . . ?
C7 C8 C9 C10 -177.0(4) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C10 C11 C12 C14 -179.9(4) . . . . ?
C9 C8 C13 C12 -0.6(6) . . . . ?
C7 C8 C13 C12 177.5(4) . . . . ?
C11 C12 C13 C8 0.2(6) . . . . ?
C14 C12 C13 C8 -180.0(4) . . . . ?
Cu1 O3 C14 C15 4.1(6) 2_665 . . . ?
Cu1 O3 C14 C12 -174.7(3) 2_665 . . . ?
C13 C12 C14 O3 23.2(6) . . . . ?
C11 C12 C14 O3 -156.9(4) . . . . ?
C13 C12 C14 C15 -155.6(4) . . . . ?
C11 C12 C14 C15 24.2(6) . . . . ?
O3 C14 C15 C16 -0.2(8) . . . . ?
C12 C14 C15 C16 178.5(4) . . . . ?
Cu1 O4 C16 C15 -7.6(7) 2_665 . . . ?
Cu1 O4 C16 C17 170.6(3) 2_665 . . . ?
C14 C15 C16 O4 2.0(8) . . . . ?
C14 C15 C16 C17 -176.0(4) . . . . ?
O4 C16 C17 C19B 24.0(9) . . . . ?
C15 C16 C17 C19B -157.7(8) . . . . ?
O4 C16 C17 C18A 172.2(7) . . . . ?
C15 C16 C17 C18A -9.6(8) . . . . ?
O4 C16 C17 C20B -97.9(8) . . . . ?
C15 C16 C17 C20B 80.4(9) . . . . ?
O4 C16 C17 C19A 48.4(7) . . . . ?
C15 C16 C17 C19A -133.3(7) . . . . ?
O4 C16 C17 C20A -67.5(7) . . . . ?
C15 C16 C17 C20A 110.7(7) . . . . ?
O4 C16 C17 C18B 144.1(8) . . . . ?
C15 C16 C17 C18B -37.7(9) . . . . ?
C25 N1 C21 C22 0.8(7) . . . . ?
Cu1 N1 C21 C22 -175.2(4) . . . . ?
N1 C21 C22 C23 -0.3(8) . . . . ?
C27 N2 C23 C22 177.9(5) . . . . ?
C26 N2 C23 C22 2.2(8) . . . . ?
C27 N2 C23 C24 -3.5(8) . . . . ?
C26 N2 C23 C24 -179.2(5) . . . . ?
C21 C22 C23 N2 178.2(5) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
N2 C23 C24 C25 -177.9(5) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C21 N1 C25 C24 -0.5(7) . . . . ?
Cu1 N1 C25 C24 175.7(4) . . . . ?
C23 C24 C25 N1 -0.3(8) . . . . ?
O6 Cu2 N3 C52 103.8(4) . . . . ?
O7 Cu2 N3 C52 -167.5(4) 2_655 . . . ?
O5 Cu2 N3 C52 10.5(4) . . . . ?
O8 Cu2 N3 C52 -76.0(4) 2_655 . . . ?
O6 Cu2 N3 C48 -86.3(4) . . . . ?
O7 Cu2 N3 C48 2.4(4) 2_655 . . . ?
O5 Cu2 N3 C48 -179.6(4) . . . . ?
O8 Cu2 N3 C48 93.9(4) 2_655 . . . ?
O6 Cu2 O5 C32 3.6(4) . . . . ?
O7 Cu2 O5 C32 -84.2(7) 2_655 . . . ?
O8 Cu2 O5 C32 -166.9(4) 2_655 . . . ?
N3 Cu2 O5 C32 103.9(4) . . . . ?
O7 Cu2 O6 C34 165.4(4) 2_655 . . . ?
O5 Cu2 O6 C34 -0.5(4) . . . . ?
N3 Cu2 O6 C34 -98.5(4) . . . . ?
Cu2 O5 C32 C33 -2.0(6) . . . . ?
Cu2 O5 C32 C31 179.9(3) . . . . ?
C29 C31 C32 O5 -65.2(5) . . . . ?
C30 C31 C32 O5 173.0(4) . . . . ?
C28 C31 C32 O5 51.5(6) . . . . ?
C29 C31 C32 C33 116.7(5) . . . . ?
C30 C31 C32 C33 -5.2(7) . . . . ?
C28 C31 C32 C33 -126.7(5) . . . . ?
O5 C32 C33 C34 -3.7(7) . . . . ?
C31 C32 C33 C34 174.2(4) . . . . ?
Cu2 O6 C34 C33 -4.3(6) . . . . ?
Cu2 O6 C34 C35 175.4(3) . . . . ?
C32 C33 C34 O6 7.1(7) . . . . ?
C32 C33 C34 C35 -172.6(4) . . . . ?
O6 C34 C35 C36 -166.7(4) . . . . ?
C33 C34 C35 C36 13.0(6) . . . . ?
O6 C34 C35 C40 10.5(5) . . . . ?
C33 C34 C35 C40 -169.9(4) . . . . ?
C40 C35 C36 C37 0.9(6) . . . . ?
C34 C35 C36 C37 178.1(4) . . . . ?
C35 C36 C37 C38 -1.0(7) . . . . ?
C36 C37 C38 C39 1.6(7) . . . . ?
C37 C38 C39 C40 -2.1(6) . . . . ?
C37 C38 C39 C41 179.0(4) . . . . ?
C38 C39 C40 C35 2.1(6) . . . . ?
C41 C39 C40 C35 -178.9(4) . . . . ?
C36 C35 C40 C39 -1.5(6) . . . . ?
C34 C35 C40 C39 -178.8(4) . . . . ?
Cu2 O7 C41 C42 -8.2(6) 2_655 . . . ?
Cu2 O7 C41 C39 169.6(3) 2_655 . . . ?
C40 C39 C41 O7 -12.6(5) . . . . ?
C38 C39 C41 O7 166.4(4) . . . . ?
C40 C39 C41 C42 165.4(4) . . . . ?
C38 C39 C41 C42 -15.6(6) . . . . ?
O7 C41 C42 C43 -7.0(7) . . . . ?
C39 C41 C42 C43 175.3(4) . . . . ?
Cu2 O8 C43 C42 23.1(6) 2_655 . . . ?
Cu2 O8 C43 C44 -158.7(3) 2_655 . . . ?
C41 C42 C43 O8 -1.3(7) . . . . ?
C41 C42 C43 C44 -179.3(5) . . . . ?
O8 C43 C44 C46 48.2(7) . . . . ?
C42 C43 C44 C46 -133.6(6) . . . . ?
O8 C43 C44 C45 169.2(5) . . . . ?
C42 C43 C44 C45 -12.5(8) . . . . ?
O8 C43 C44 C47 -71.2(6) . . . . ?
C42 C43 C44 C47 107.0(6) . . . . ?
C52 N3 C48 C49 -1.4(7) . . . . ?
Cu2 N3 C48 C49 -171.7(4) . . . . ?
N3 C48 C49 C50 -1.4(8) . . . . ?
C53 N4 C50 C51 -175.5(5) . . . . ?
C54 N4 C50 C51 -9.3(8) . . . . ?
C53 N4 C50 C49 5.6(8) . . . . ?
C54 N4 C50 C49 171.7(5) . . . . ?
C48 C49 C50 N4 -177.6(5) . . . . ?
C48 C49 C50 C51 3.4(7) . . . . ?
N4 C50 C51 C52 178.2(5) . . . . ?
C49 C50 C51 C52 -2.8(8) . . . . ?
C48 N3 C52 C51 2.1(8) . . . . ?
Cu2 N3 C52 C51 172.9(4) . . . . ?
C50 C51 C52 N3 0.1(9) . . . . ?
C4T O1T C1T C2T 9.6(16) . . . . ?
O1T C1T C2T C3T -22(2) . . . . ?
C1T C2T C3T C4T 26(2) . . . . ?
C2T C3T C4T O1T -19(2) . . . . ?
C1T O1T C4T C3T 5.9(18) . . . . ?
C8T O2T C5T C6T 25(2) . . . . ?
O2T C5T C6T C7T -19(3) . . . . ?
C5T C6T C7T C8T 6(3) . . . . ?
C5T O2T C8T C7T -21(2) . . . . ?
C6T C7T C8T O2T 9(2) . . . . ?
C12T O3T C9T C10T 9(2) . . . . ?
O3T C9T C10T C11T -5(2) . . . . ?
C9T C10T C11T C12T -0.5(18) . . . . ?
C9T O3T C12T C11T -9.6(19) . . . . ?
C10T C11T C12T O3T 6.2(18) . . . . ?
C16T O4T C13T C14T 34.8 . . . . ?
O4T C13T C14T C15T -21.5 . . . . ?
C16T C13T C14T C15T 1.9 . . . . ?
C13T C14T C15T C16T -2.5 . . . . ?
C13T O4T C16T C15T -38.7 . . . . ?
C14T C15T C16T O4T 28.9 . . . . ?
C14T C15T C16T C13T 1.9 . . . . ?
C14T C13T C16T O4T -147.3 . . . . ?
O4T C13T C16T C15T 145.5 . . . . ?
C14T C13T C16T C15T -1.8 . . . . ?
