#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008188.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_7008188
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 H58 Cu2 N2 O8, 1(C5 H5 N)'
_chemical_formula_sum            'C55 H63 Cu2 N3 O8'
_chemical_formula_weight         1021.16
_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                97.396(3)
_cell_angle_beta                 99.356(3)
_cell_angle_gamma                110.158(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4084(16)
_cell_length_b                   10.0249(19)
_cell_length_c                   17.246(3)
_cell_measurement_reflns_used    5911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.303
_cell_measurement_theta_min      2.209
_cell_volume                     1319.5(4)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
;ORTEPIII (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 0.996
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.03
_diffrn_standards_number         122
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.072
_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     313
_refine_ls_number_reflns         6069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+0.1906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                5038
_reflns_number_total             6069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418870e.txt
_cod_data_source_block           lj50sad
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008188
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 0.02419(3) 0.07074(2) -0.206574(13) 0.02198(9) Uani 1 1 d . . .
O1 O 0.13388(17) 0.23851(14) -0.25020(8) 0.0255(3) Uani 1 1 d . . .
O2 O 0.08297(19) 0.18328(14) -0.09940(8) 0.0290(3) Uani 1 1 d . . .
O3 O 0.02837(18) 0.09689(14) 0.15727(8) 0.0255(3) Uani 1 1 d . . .
O4 O 0.01024(17) 0.04692(14) 0.31105(8) 0.0243(3) Uani 1 1 d . . .
C1 C 0.3926(3) 0.4221(2) -0.31140(13) 0.0320(4) Uani 1 1 d . . .
H1A H 0.3195 0.3265 -0.3444 0.048 Uiso 1 1 calc R . .
H1B H 0.4897 0.4141 -0.2749 0.048 Uiso 1 1 calc R . .
H1C H 0.4378 0.4893 -0.3462 0.048 Uiso 1 1 calc R . .
C2 C 0.3987(3) 0.6300(2) -0.21368(15) 0.0429(6) Uani 1 1 d . . .
H2A H 0.4892 0.6227 -0.1728 0.064 Uiso 1 1 calc R . .
H2B H 0.3273 0.6727 -0.1876 0.064 Uiso 1 1 calc R . .
H2C H 0.4529 0.6916 -0.2493 0.064 Uiso 1 1 calc R . .
C3 C 0.1314(3) 0.4877(3) -0.32056(14) 0.0380(5) Uani 1 1 d . . .
H3A H 0.1754 0.5508 -0.3574 0.057 Uiso 1 1 calc R . .
H3B H 0.0634 0.5274 -0.2901 0.057 Uiso 1 1 calc R . .
H3C H 0.0574 0.3904 -0.3512 0.057 Uiso 1 1 calc R . .
C4 C 0.2843(3) 0.4790(2) -0.26256(12) 0.0252(4) Uani 1 1 d . . .
C5 C 0.2099(2) 0.36829(19) -0.21135(11) 0.0221(4) Uani 1 1 d . . .
C6 C 0.2241(3) 0.4128(2) -0.12951(12) 0.0290(4) Uani 1 1 d . . .
H6 H 0.2827 0.5131 -0.1068 0.035 Uiso 1 1 calc R . .
C7 C 0.1579(2) 0.3200(2) -0.07885(11) 0.0237(4) Uani 1 1 d . . .
C8 C 0.1716(3) 0.3811(2) 0.00743(11) 0.0245(4) Uani 1 1 d . . .
C9 C 0.2124(3) 0.5281(2) 0.03541(13) 0.0380(5) Uani 1 1 d . . .
H9 H 0.2386 0.5941 0.0002 0.046 Uiso 1 1 calc R . .
C10 C 0.2149(3) 0.5785(2) 0.11410(13) 0.0381(5) Uani 1 1 d . . .
H10 H 0.2419 0.6789 0.1326 0.046 Uiso 1 1 calc R . .
C11 C 0.1782(3) 0.4837(2) 0.16627(12) 0.0271(4) Uani 1 1 d . . .
H11 H 0.1801 0.5194 0.2203 0.033 Uiso 1 1 calc R . .
C12 C 0.1385(2) 0.33634(19) 0.14000(11) 0.0215(4) Uani 1 1 d . . .
C13 C 0.1336(2) 0.28656(19) 0.06002(11) 0.0211(4) Uani 1 1 d . . .
H13 H 0.1035 0.1858 0.0411 0.025 Uiso 1 1 calc R . .
C14 C 0.0984(2) 0.22846(19) 0.19343(11) 0.0196(3) Uani 1 1 d . . .
C15 C 0.1394(2) 0.2750(2) 0.27703(11) 0.0233(4) Uani 1 1 d . . .
H15 H 0.2026 0.3753 0.2984 0.028 Uiso 1 1 calc R . .
C16 C 0.0929(2) 0.1829(2) 0.33086(11) 0.0220(4) Uani 1 1 d . . .
C17 C 0.1435(3) 0.2428(2) 0.42167(12) 0.0296(4) Uani 1 1 d . . .
C18 C 0.2220(3) 0.4080(2) 0.44534(12) 0.0359(5) Uani 1 1 d . . .
H18A H 0.1391 0.4479 0.4212 0.054 Uiso 1 1 calc R . .
H18B H 0.3294 0.4447 0.4262 0.054 Uiso 1 1 calc R . .
H18C H 0.2479 0.4373 0.5039 0.054 Uiso 1 1 calc R . .
C19 C 0.2750(5) 0.1812(4) 0.45698(16) 0.0697(10) Uani 1 1 d . . .
H19A H 0.3055 0.2116 0.5155 0.104 Uiso 1 1 calc R . .
H19B H 0.3798 0.2173 0.4357 0.104 Uiso 1 1 calc R . .
H19C H 0.2243 0.0751 0.4424 0.104 Uiso 1 1 calc R . .
C20 C -0.0189(4) 0.1887(3) 0.45536(16) 0.0634(9) Uani 1 1 d . . .
H20A H -0.0701 0.0825 0.4417 0.095 Uiso 1 1 calc R . .
H20B H -0.1034 0.2281 0.4322 0.095 Uiso 1 1 calc R . .
H20C H 0.0123 0.2207 0.5138 0.095 Uiso 1 1 calc R . .
N1 N -0.2496(2) 0.07000(17) -0.24026(10) 0.0267(3) Uani 1 1 d . . .
C21 C -0.3755(3) 0.0170(2) -0.20196(14) 0.0342(5) Uani 1 1 d . . .
H21 H -0.3501 -0.0209 -0.1558 0.041 Uiso 1 1 calc R . .
C22 C -0.5413(3) 0.0146(3) -0.22614(17) 0.0436(6) Uani 1 1 d . . .
H22 H -0.6278 -0.0243 -0.1972 0.052 Uiso 1 1 calc R . .
C23 C -0.5794(3) 0.0694(3) -0.29293(17) 0.0459(6) Uani 1 1 d . . .
H23 H -0.6925 0.0692 -0.3110 0.055 Uiso 1 1 calc R . .
C24 C -0.4500(3) 0.1246(3) -0.33289(16) 0.0458(6) Uani 1 1 d . . .
H24 H -0.4718 0.1640 -0.3789 0.055 Uiso 1 1 calc R . .
C25 C -0.2883(3) 0.1220(2) -0.30512(13) 0.0339(5) Uani 1 1 d . . .
H25 H -0.2001 0.1589 -0.3335 0.041 Uiso 1 1 calc R . .
N2 N 0.6411(3) 0.1301(4) 0.02671(17) 0.0661(8) Uani 0.50 1 d P . .
C26A C 0.4795(4) 0.1279(4) 0.00297(17) 0.0574(7) Uani 0.50 1 d P A 1
H26A H 0.4634 0.2174 0.0044 0.069 Uiso 0.50 1 calc PR A 1
C27A C 0.3374(3) 0.0011(4) -0.02322(16) 0.0605(8) Uani 0.50 1 d P . 1
H27A H 0.2248 0.0033 -0.0389 0.073 Uiso 0.50 1 calc PR . 1
C26B C 0.4795(4) 0.1279(4) 0.00297(17) 0.0574(7) Uani 0.50 1 d P B 2
H26B H 0.4634 0.2174 0.0044 0.069 Uiso 0.50 1 calc PR B 2
C27B C 0.3374(3) 0.0011(4) -0.02322(16) 0.0605(8) Uani 0.50 1 d P . 2
H27B H 0.2248 0.0033 -0.0389 0.073 Uiso 0.50 1 calc PR . 2
C28 C 0.6411(3) 0.1301(4) 0.02671(17) 0.0661(8) Uani 0.50 1 d P . .
H28 H 0.7377 0.2192 0.0453 0.079 Uiso 0.50 1 calc PR B 2
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
O2 Cu1 O3 86.05(6) . 2 ?
O2 Cu1 O1 92.93(6) . . ?
O3 Cu1 O1 165.90(6) 2 . ?
O2 Cu1 O4 173.29(6) . 2 ?
O3 Cu1 O4 91.82(6) 2 2 ?
O1 Cu1 O4 87.58(6) . 2 ?
O2 Cu1 N1 96.53(6) . . ?
O3 Cu1 N1 98.46(6) 2 . ?
O1 Cu1 N1 95.63(6) . . ?
O4 Cu1 N1 90.08(6) 2 . ?
C5 O1 Cu1 126.20(12) . . ?
C7 O2 Cu1 126.06(12) . . ?
C14 O3 Cu1 126.36(12) . 2 ?
C16 O4 Cu1 125.18(12) . 2 ?
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 . . ?
C2 C4 C3 109.72(18) . . ?
C2 C4 C1 108.72(17) . . ?
C3 C4 C1 108.64(17) . . ?
C2 C4 C5 113.83(16) . . ?
C3 C4 C5 107.81(16) . . ?
C1 C4 C5 107.99(16) . . ?
O1 C5 C6 124.92(17) . . ?
O1 C5 C4 114.33(16) . . ?
C6 C5 C4 120.73(17) . . ?
C7 C6 C5 124.52(18) . . ?
C7 C6 H6 117.7 . . ?
C5 C6 H6 117.7 . . ?
O2 C7 C6 125.20(18) . . ?
O2 C7 C8 114.87(16) . . ?
C6 C7 C8 119.93(17) . . ?
C13 C8 C9 118.84(18) . . ?
C13 C8 C7 118.84(16) . . ?
C9 C8 C7 122.24(17) . . ?
C10 C9 C8 120.34(19) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.41(19) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.40(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 118.58(17) . . ?
C11 C12 C14 122.98(17) . . ?
C13 C12 C14 118.43(16) . . ?
C8 C13 C12 121.41(17) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
O3 C14 C15 124.61(16) . . ?
O3 C14 C12 114.97(16) . . ?
C15 C14 C12 120.42(16) . . ?
C16 C15 C14 124.09(17) . . ?
C16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
O4 C16 C15 124.86(17) . . ?
O4 C16 C17 114.41(16) . . ?
C15 C16 C17 120.72(17) . . ?
C19 C17 C18 109.4(2) . . ?
C19 C17 C20 109.7(2) . . ?
C18 C17 C20 108.20(19) . . ?
C19 C17 C16 106.58(17) . . ?
C18 C17 C16 114.57(16) . . ?
C20 C17 C16 108.32(18) . . ?
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 . . ?
C21 N1 C25 117.51(18) . . ?
C21 N1 Cu1 125.08(14) . . ?
C25 N1 Cu1 117.36(13) . . ?
N1 C21 C22 123.1(2) . . ?
N1 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 118.5(2) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N1 C25 C24 123.1(2) . . ?
N1 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C26A N2 C27A 118.1(3) . 2_655 ?
N2 C26A C27A 122.3(3) . . ?
N2 C26A H26A 118.9 . . ?
C27A C26A H26A 118.9 . . ?
C26A C27A C28 119.6(3) . 2_655 ?
C26A C27A H27A 120.2 . . ?
C28 C27A H27A 120.2 2_655 . ?
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 O2 1.9275(14) . ?
Cu1 O3 1.9289(13) 2 ?
Cu1 O1 1.9307(13) . ?
Cu1 O4 1.9415(13) 2 ?
Cu1 N1 2.2781(17) . ?
O1 C5 1.270(2) . ?
O2 C7 1.268(2) . ?
O3 C14 1.268(2) . ?
O3 Cu1 1.9289(13) 2 ?
O4 C16 1.268(2) . ?
O4 Cu1 1.9415(13) 2 ?
C1 C4 1.532(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.527(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.530(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.535(2) . ?
C5 C6 1.397(3) . ?
C6 C7 1.396(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.505(3) . ?
C8 C13 1.389(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 C14 1.496(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(3) . ?
C15 C16 1.399(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.536(3) . ?
C17 C19 1.524(3) . ?
C17 C18 1.526(3) . ?
C17 C20 1.525(3) . ?
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 . ?
N1 C21 1.330(3) . ?
N1 C25 1.333(3) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N2 C26A 1.346(4) . ?
N2 C27A 1.383(5) 2_655 ?
C26A C27A 1.370(4) . ?
C26A H26A 0.9500 . ?
C27A C28 1.383(5) 2_655 ?
C27A H27A 0.9500 . ?
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
O2 Cu1 O1 C5 -0.42(16) . . . . ?
O3 Cu1 O1 C5 -85.9(3) 2 . . . ?
O4 Cu1 O1 C5 -173.72(15) 2 . . . ?
N1 Cu1 O1 C5 96.43(15) . . . . ?
O3 Cu1 O2 C7 169.70(17) 2 . . . ?
O1 Cu1 O2 C7 3.79(17) . . . . ?
N1 Cu1 O2 C7 -92.22(17) . . . . ?
Cu1 O1 C5 C6 -1.5(3) . . . . ?
Cu1 O1 C5 C4 -179.75(12) . . . . ?
C2 C4 C5 O1 -171.19(18) . . . . ?
C3 C4 C5 O1 66.8(2) . . . . ?
C1 C4 C5 O1 -50.4(2) . . . . ?
C2 C4 C5 C6 10.5(3) . . . . ?
C3 C4 C5 C6 -111.5(2) . . . . ?
C1 C4 C5 C6 131.27(19) . . . . ?
O1 C5 C6 C7 0.8(3) . . . . ?
C4 C5 C6 C7 178.94(18) . . . . ?
Cu1 O2 C7 C6 -5.5(3) . . . . ?
Cu1 O2 C7 C8 174.01(12) . . . . ?
C5 C6 C7 O2 3.0(3) . . . . ?
C5 C6 C7 C8 -176.44(18) . . . . ?
O2 C7 C8 C13 11.8(3) . . . . ?
C6 C7 C8 C13 -168.74(19) . . . . ?
O2 C7 C8 C9 -164.8(2) . . . . ?
C6 C7 C8 C9 14.7(3) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
C7 C8 C9 C10 176.7(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C10 C11 C12 C14 179.75(19) . . . . ?
C9 C8 C13 C12 -1.2(3) . . . . ?
C7 C8 C13 C12 -177.88(17) . . . . ?
C11 C12 C13 C8 1.7(3) . . . . ?
C14 C12 C13 C8 -179.13(17) . . . . ?
Cu1 O3 C14 C15 -4.6(3) 2 . . . ?
Cu1 O3 C14 C12 174.81(11) 2 . . . ?
C11 C12 C14 O3 165.12(17) . . . . ?
C13 C12 C14 O3 -14.0(2) . . . . ?
C11 C12 C14 C15 -15.4(3) . . . . ?
C13 C12 C14 C15 165.43(17) . . . . ?
O3 C14 C15 C16 -6.4(3) . . . . ?
C12 C14 C15 C16 174.17(17) . . . . ?
Cu1 O4 C16 C15 15.0(3) 2 . . . ?
Cu1 O4 C16 C17 -164.15(12) 2 . . . ?
C14 C15 C16 O4 0.7(3) . . . . ?
C14 C15 C16 C17 179.80(17) . . . . ?
O4 C16 C17 C19 66.4(2) . . . . ?
C15 C16 C17 C19 -112.8(2) . . . . ?
O4 C16 C17 C18 -172.48(17) . . . . ?
C15 C16 C17 C18 8.3(3) . . . . ?
O4 C16 C17 C20 -51.6(2) . . . . ?
C15 C16 C17 C20 129.2(2) . . . . ?
O2 Cu1 N1 C21 -59.33(16) . . . . ?
O3 Cu1 N1 C21 27.63(17) 2 . . . ?
O1 Cu1 N1 C21 -152.93(16) . . . . ?
O4 Cu1 N1 C21 119.49(16) 2 . . . ?
O2 Cu1 N1 C25 123.24(16) . . . . ?
O3 Cu1 N1 C25 -149.81(15) 2 . . . ?
O1 Cu1 N1 C25 29.63(16) . . . . ?
O4 Cu1 N1 C25 -57.95(16) 2 . . . ?
C25 N1 C21 C22 -0.4(3) . . . . ?
Cu1 N1 C21 C22 -177.78(16) . . . . ?
N1 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C21 N1 C25 C24 0.9(3) . . . . ?
Cu1 N1 C25 C24 178.51(19) . . . . ?
C23 C24 C25 N1 -1.0(4) . . . . ?
C27A N2 C26A C27A 0.8(5) 2_655 . . . ?
N2 C26A C27A C28 -0.9(5) . . . 2_655 ?
