#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:40:04 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/98/7239810.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_7239810
loop_
_publ_author_name
'Hossain, Sayed Muktar'
'Prakash, Ved'
'Mamidi, Prabhudutta'
'Chattopadhyay, Soma'
'Singh, Akhilesh Kumar'
_publ_section_title
;
 Pyrene-appended bipyridine hydrazone ligand as a turn-on sensor for Cu2+
 and its bioimaging application
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              3646
_journal_page_last               3658
_journal_paper_doi               10.1039/C9RA09376A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C168 H102 Cu6 N32 O24'
_chemical_formula_weight         3334.05
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-11 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   24.322(3)
_cell_length_b                   24.322(3)
_cell_length_c                   21.069(3)
_cell_measurement_reflns_used    5024
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      88.356
_cell_measurement_theta_min      2.996
_cell_volume                     10794(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker KAPPA APEXII '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11485
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         88.356
_diffrn_reflns_theta_min         2.966
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5100
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1105P)²+36.0923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2674
_reflns_number_total             5026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra09376a2.cif
_cod_data_source_block           Cu-complex
_cod_depositor_comments          'Adding full bibliography for 7239810.cif.'
_cod_original_cell_volume        10794(3)
_cod_database_code               7239810
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81850(4) 0.04411(4) 0.52858(3) 0.0685(3) Uani 1 1 d . . . . .
N4 N 0.9466(2) 0.1206(2) 0.45189(18) 0.0633(11) Uani 1 1 d . . . . .
N1 N 0.7370(3) -0.0029(3) 0.5806(2) 0.0814(14) Uani 1 1 d . . . . .
C10 C 0.9040(3) 0.1377(3) 0.6113(2) 0.0680(14) Uani 1 1 d . . . . .
C1 C 0.6807(4) -0.0476(4) 0.5612(4) 0.107(2) Uani 1 1 d . . . . .
H1 H 0.6770 -0.0626 0.5189 0.129 Uiso 1 1 calc R U . . .
C2 C 0.6270(4) -0.0740(5) 0.5979(5) 0.130(3) Uani 1 1 d . . . . .
H2 H 0.5878 -0.1075 0.5824 0.157 Uiso 1 1 calc R U . . .
C3 C 0.6323(5) -0.0501(5) 0.6575(5) 0.130(3) Uani 1 1 d . . . . .
H3 H 0.5958 -0.0652 0.6836 0.156 Uiso 1 1 calc R U . . .
C4 C 0.6893(4) -0.0051(4) 0.6795(4) 0.106(2) Uani 1 1 d . . . . .
H4 H 0.6931 0.0102 0.7217 0.127 Uiso 1 1 calc R U . . .
C5 C 0.7421(4) 0.0188(3) 0.6407(3) 0.0819(18) Uani 1 1 d . . . . .
C6 C 0.8057(3) 0.0692(3) 0.6568(3) 0.0788(17) Uani 1 1 d . . . . .
C7 C 0.8278(4) 0.0985(4) 0.7153(3) 0.095(2) Uani 1 1 d . . . . .
H7 H 0.8008 0.0845 0.7515 0.114 Uiso 1 1 calc R U . . .
C8 C 0.8889(4) 0.1477(4) 0.7200(3) 0.101(2) Uani 1 1 d . . . . .
H8 H 0.9044 0.1672 0.7602 0.121 Uiso 1 1 calc R U . . .
C9 C 0.9285(3) 0.1698(3) 0.6678(3) 0.0801(17) Uani 1 1 d . . . . .
H9 H 0.9703 0.2052 0.6706 0.096 Uiso 1 1 calc R U . . .
N2 N 0.8452(2) 0.0900(2) 0.60747(19) 0.0670(12) Uani 1 1 d . . . . .
C13 C 0.9482(3) 0.1020(3) 0.3420(2) 0.0621(13) Uani 1 1 d . . . . .
C26 C 0.9219(3) 0.1022(3) 0.2829(2) 0.0657(14) Uani 1 1 d . . . . .
C27 C 0.9569(3) 0.1059(3) 0.2275(2) 0.0665(14) Uani 1 1 d . . . . .
C16 C 1.0149(3) 0.1069(3) 0.2321(2) 0.0715(15) Uani 1 1 d . . . . .
C17 C 1.0494(4) 0.1117(4) 0.1752(3) 0.097(2) Uani 1 1 d . . . . .
H17 H 1.0887 0.1123 0.1776 0.116 Uiso 1 1 calc R U . . .
C18 C 1.0264(5) 0.1153(4) 0.1190(3) 0.109(3) Uani 1 1 d . . . . .
H18 H 1.0507 0.1197 0.0821 0.131 Uiso 1 1 calc R U . . .
C19 C 0.9682(4) 0.1128(3) 0.1117(3) 0.090(2) Uani 1 1 d . . . . .
C28 C 0.9324(3) 0.1073(3) 0.1670(3) 0.0781(17) Uani 1 1 d . . . . .
C23 C 0.8734(4) 0.1031(3) 0.1604(3) 0.092(2) Uani 1 1 d . . . . .
C24 C 0.8392(4) 0.0993(4) 0.2177(3) 0.102(2) Uani 1 1 d . . . . .
H24 H 0.7988 0.0961 0.2143 0.123 Uiso 1 1 calc R U . . .
C25 C 0.8622(3) 0.0999(4) 0.2751(3) 0.090(2) Uani 1 1 d . . . . .
H25 H 0.8388 0.0989 0.3115 0.108 Uiso 1 1 calc R U . . .
C22 C 0.8508(5) 0.1050(4) 0.1008(4) 0.122(3) Uani 1 1 d . . . . .
H22 H 0.8103 0.1015 0.0963 0.146 Uiso 1 1 calc R U . . .
C21 C 0.8877(6) 0.1121(4) 0.0468(4) 0.129(4) Uani 1 1 d . . . . .
H21 H 0.8726 0.1146 0.0059 0.155 Uiso 1 1 calc R U . . .
C20 C 0.9432(6) 0.1152(4) 0.0526(3) 0.117(3) Uani 1 1 d . . . . .
H20 H 0.9670 0.1193 0.0154 0.141 Uiso 1 1 calc R U . . .
C15 C 1.0372(3) 0.1025(3) 0.2915(2) 0.0736(16) Uani 1 1 d . . . . .
H15 H 1.0752 0.1007 0.2949 0.088 Uiso 1 1 calc R U . . .
C14 C 1.0047(3) 0.1007(3) 0.3449(2) 0.0718(15) Uani 1 1 d . . . . .
H14 H 1.0211 0.0984 0.3851 0.086 Uiso 1 1 calc R U . . .
O2A O 0.7898(9) 0.1159(8) 0.4902(4) 0.190(5) Uani 1 1 d . . . A 1
O2B O 0.7536(15) 0.0965(17) 0.4650(19) 0.134(11) Uani 0.37(2) 1 d . . P A 2
O4A O 0.8106(18) 0.1901(11) 0.4707(15) 0.21(2) Uani 0.39(3) 1 d . . P A 1
O4B O 0.7068(10) 0.0727(12) 0.4684(8) 0.136(10) Uani 0.37(2) 1 d . . P A 2
N5A N 0.7783(11) 0.1311(9) 0.4502(4) 0.093(6) Uani 0.63(2) 1 d . . P A 1
N5B N 0.7440(16) 0.1536(15) 0.4374(10) 0.206(13) Uani 0.61(3) 1 d . . P A 2
O5 O 0.7880(6) 0.1259(6) 0.3980(4) 0.232(5) Uani 1 1 d . . . . .
C12 C 0.9152(3) 0.0995(3) 0.4007(2) 0.0665(14) Uani 1 1 d . . . . .
H12 H 0.8705 0.0822 0.4007 0.080 Uiso 1 1 calc R U . . .
N3 N 0.9099(2) 0.1100(2) 0.50651(19) 0.0653(12) Uani 1 1 d . . . . .
C11 C 0.9400(3) 0.1525(3) 0.5505(2) 0.0642(14) Uani 1 1 d . . . . .
O1 O 0.99308(19) 0.20250(19) 0.54754(16) 0.0683(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
N2 Cu1 O1 176.23(19) . 12_546
N2 Cu1 N3 79.75(18) . .
O1 Cu1 N3 102.16(16) 12_546 .
N2 Cu1 N1 79.2(2) . .
O1 Cu1 N1 98.9(2) 12_546 .
N3 Cu1 N1 159.0(2) . .
N2 Cu1 O2A 90.3(3) . .
O1 Cu1 O2A 93.0(3) 12_546 .
N3 Cu1 O2A 87.1(5) . .
N1 Cu1 O2A 92.0(5) . .
N2 Cu1 O2B 104.6(6) . .
O1 Cu1 O2B 78.4(6) 12_546 .
N3 Cu1 O2B 100.0(8) . .
N1 Cu1 O2B 84.4(9) . .
C12 N4 N3 115.1(5) . .
C1 N1 C5 117.7(6) . .
C1 N1 Cu1 127.9(5) . .
C5 N1 Cu1 114.2(5) . .
N2 C10 C9 121.3(5) . .
N2 C10 C11 114.1(5) . .
C9 C10 C11 124.6(6) . .
N1 C1 C2 124.5(8) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C3 C2 C1 117.1(9) . .
C3 C2 H2 121.5 . .
C1 C2 H2 121.5 . .
C4 C3 C2 120.2(8) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.0(8) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 120.3(7) . .
N1 C5 C6 113.4(5) . .
C4 C5 C6 126.2(7) . .
N2 C6 C7 118.5(7) . .
N2 C6 C5 113.6(5) . .
C7 C6 C5 127.9(6) . .
C8 C7 C6 119.0(6) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C9 121.6(6) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C8 C9 C10 116.4(7) . .
C8 C9 H9 121.8 . .
C10 C9 H9 121.8 . .
C10 N2 C6 123.1(5) . .
C10 N2 Cu1 117.7(3) . .
C6 N2 Cu1 118.9(5) . .
C14 C13 C26 119.7(5) . .
C14 C13 C12 119.4(5) . .
C26 C13 C12 120.8(5) . .
C13 C26 C27 118.0(5) . .
C13 C26 C25 123.8(5) . .
C27 C26 C25 118.2(5) . .
C16 C27 C28 119.6(5) . .
C16 C27 C26 120.7(5) . .
C28 C27 C26 119.6(6) . .
C15 C16 C27 119.2(5) . .
C15 C16 C17 121.7(6) . .
C27 C16 C17 119.1(5) . .
C18 C17 C16 120.1(7) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 123.0(6) . .
C17 C18 H18 118.5 . .
C19 C18 H18 118.5 . .
C18 C19 C20 123.2(8) . .
C18 C19 C28 118.5(6) . .
C20 C19 C28 118.3(8) . .
C23 C28 C27 121.3(6) . .
C23 C28 C19 119.1(6) . .
C27 C28 C19 119.6(7) . .
C22 C23 C28 120.1(8) . .
C22 C23 C24 122.5(8) . .
C28 C23 C24 117.4(6) . .
C25 C24 C23 122.4(7) . .
C25 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
C24 C25 C26 121.1(6) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C23 C22 C21 120.0(9) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C20 C21 C22 120.2(7) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C20 C19 122.3(9) . .
C21 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C14 C15 C16 120.3(6) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C14 C13 121.8(5) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
N5A O2A O4A 52.4(19) . .
N5A O2A Cu1 143.4(9) . .
O4A O2A Cu1 149(2) . .
O4B O2B O5 121(3) . .
O4B O2B N5B 85(3) . .
O5 O2B N5B 64.7(19) . .
O4B O2B Cu1 116(3) . .
O5 O2B Cu1 109.5(15) . .
N5B O2B Cu1 155(2) . .
N5A O4A O2A 37.6(8) . .
O2B O4B N5B 63(2) . .
O2A N5A O5 130.4(14) . .
O2A N5A O4A 90(2) . .
O5 N5A O4A 113.2(19) . .
O2B N5B O5 57.3(16) . .
O2B N5B O4B 32.7(12) . .
O5 N5B O4B 79.8(12) . .
O2B O5 N5B 58.0(13) . .
N4 C12 C13 119.8(5) . .
N4 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C11 N3 N4 112.6(4) . .
C11 N3 Cu1 114.8(3) . .
N4 N3 Cu1 132.6(3) . .
O1 C11 N3 128.9(5) . .
O1 C11 C10 118.2(5) . .
N3 C11 C10 112.9(5) . .
C11 O1 Cu1 121.5(3) . 11_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.925(4) .
Cu1 O1 1.932(4) 12_546
Cu1 N3 2.040(5) .
Cu1 N1 2.042(5) .
Cu1 O2A 2.326(9) .
Cu1 O2B 2.81(3) .
N4 C12 1.272(7) .
N4 N3 1.400(6) .
N1 C1 1.318(9) .
N1 C5 1.355(8) .
C10 N2 1.318(8) .
C10 C9 1.386(8) .
C10 C11 1.489(7) .
C1 C2 1.368(11) .
C1 H1 0.9500 .
C2 C3 1.364(12) .
C2 H2 0.9500 .
C3 C4 1.348(12) .
C3 H3 0.9500 .
C4 C5 1.382(9) .
C4 H4 0.9500 .
C5 C6 1.453(10) .
C6 N2 1.332(7) .
C6 C7 1.391(9) .
C7 C8 1.368(11) .
C7 H7 0.9500 .
C8 C9 1.382(9) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C13 C14 1.393(8) .
C13 C26 1.402(7) .
C13 C12 1.457(7) .
C26 C27 1.421(7) .
C26 C25 1.433(9) .
C27 C16 1.402(8) .
C27 C28 1.416(7) .
C16 C15 1.390(7) .
C16 C17 1.434(8) .
C17 C18 1.331(10) .
C17 H17 0.9500 .
C18 C19 1.395(11) .
C18 H18 0.9500 .
C19 C20 1.400(10) .
C19 C28 1.419(9) .
C28 C23 1.393(10) .
C23 C22 1.380(9) .
C23 C24 1.442(10) .
C24 C25 1.329(9) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C22 C21 1.407(13) .
C22 H22 0.9500 .
C21 C20 1.318(13) .
C21 H21 0.9500 .
C20 H20 0.9500 .
C15 C14 1.362(7) .
C15 H15 0.9500 .
C14 H14 0.9500 .
O2A N5A 1.015(12) .
O2A O4A 1.66(3) .
O2B O4B 0.99(3) .
O2B O5 1.61(4) .
O2B N5B 1.63(4) .
O4A N5A 1.32(3) .
O4B N5B 1.83(3) .
N5A O5 1.145(12) .
N5B O5 1.73(2) .
C12 H12 0.9500 .
N3 C11 1.306(7) .
C11 O1 1.258(7) .
O1 Cu1 1.932(4) 11_666
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_4
C5 N1 C1 C2 -0.6(13) .
Cu1 N1 C1 C2 -175.3(7) .
N1 C1 C2 C3 2.9(16) .
C1 C2 C3 C4 -3.8(16) .
C2 C3 C4 C5 2.7(15) .
C1 N1 C5 C4 -0.7(10) .
Cu1 N1 C5 C4 174.7(6) .
C1 N1 C5 C6 -178.4(6) .
Cu1 N1 C5 C6 -3.0(7) .
C3 C4 C5 N1 -0.3(12) .
C3 C4 C5 C6 177.1(8) .
N1 C5 C6 N2 7.8(8) .
C4 C5 C6 N2 -169.7(7) .
N1 C5 C6 C7 -175.2(7) .
C4 C5 C6 C7 7.3(12) .
N2 C6 C7 C8 0.4(11) .
C5 C6 C7 C8 -176.4(7) .
C6 C7 C8 C9 1.5(12) .
C7 C8 C9 C10 -2.7(11) .
N2 C10 C9 C8 2.2(9) .
C11 C10 C9 C8 -177.4(6) .
C9 C10 N2 C6 -0.4(9) .
C11 C10 N2 C6 179.3(5) .
C9 C10 N2 Cu1 -174.7(5) .
C11 C10 N2 Cu1 5.0(7) .
C7 C6 N2 C10 -1.0(9) .
C5 C6 N2 C10 176.3(6) .
C7 C6 N2 Cu1 173.2(5) .
C5 C6 N2 Cu1 -9.5(7) .
C14 C13 C26 C27 -4.6(8) .
C12 C13 C26 C27 178.8(5) .
C14 C13 C26 C25 176.3(6) .
C12 C13 C26 C25 -0.2(9) .
C13 C26 C27 C16 2.3(9) .
C25 C26 C27 C16 -178.6(6) .
C13 C26 C27 C28 -179.0(5) .
C25 C26 C27 C28 0.1(9) .
C28 C27 C16 C15 -176.9(6) .
C26 C27 C16 C15 1.8(9) .
C28 C27 C16 C17 2.3(9) .
C26 C27 C16 C17 -179.0(6) .
C15 C16 C17 C18 179.3(7) .
C27 C16 C17 C18 0.2(11) .
C16 C17 C18 C19 -1.9(13) .
C17 C18 C19 C20 -178.6(8) .
C17 C18 C19 C28 1.1(12) .
C16 C27 C28 C23 176.7(6) .
C26 C27 C28 C23 -2.1(9) .
C16 C27 C28 C19 -3.0(9) .
C26 C27 C28 C19 178.2(6) .
C18 C19 C28 C23 -178.3(7) .
C20 C19 C28 C23 1.4(10) .
C18 C19 C28 C27 1.4(10) .
C20 C19 C28 C27 -178.8(6) .
C27 C28 C23 C22 179.5(7) .
C19 C28 C23 C22 -0.7(11) .
C27 C28 C23 C24 1.9(10) .
C19 C28 C23 C24 -178.4(7) .
C22 C23 C24 C25 -177.3(8) .
C28 C23 C24 C25 0.3(12) .
C23 C24 C25 C26 -2.3(13) .
C13 C26 C25 C24 -178.9(7) .
C27 C26 C25 C24 2.1(11) .
C28 C23 C22 C21 -0.9(13) .
C24 C23 C22 C21 176.7(8) .
C23 C22 C21 C20 1.8(15) .
C22 C21 C20 C19 -1.0(15) .
C18 C19 C20 C21 179.2(9) .
C28 C19 C20 C21 -0.6(13) .
C27 C16 C15 C14 -3.6(10) .
C17 C16 C15 C14 177.3(6) .
C16 C15 C14 C13 1.2(10) .
C26 C13 C14 C15 3.0(9) .
C12 C13 C14 C15 179.6(6) .
Cu1 O2A O4A N5A 133(2) .
O5 O2B O4B N5B -56(3) .
Cu1 O2B O4B N5B 167(3) .
O4A O2A N5A O5 121(4) .
Cu1 O2A N5A O5 -20(6) .
Cu1 O2A N5A O4A -141(3) .
O2A O4A N5A O5 -135(2) .
O4B O2B N5B O5 -128(3) .
Cu1 O2B N5B O5 82(5) .
O5 O2B N5B O4B 128(3) .
Cu1 O2B N5B O4B -151(7) .
O2B O4B N5B O5 43(2) .
O4B O2B O5 N5B 67(3) .
Cu1 O2B O5 N5B -154(2) .
O4B N5B O5 O2B -25.7(11) .
N3 N4 C12 C13 -173.6(5) .
C14 C13 C12 N4 27.5(9) .
C26 C13 C12 N4 -155.9(6) .
C12 N4 N3 C11 -152.9(5) .
C12 N4 N3 Cu1 24.1(7) .
N4 N3 C11 O1 7.1(9) .
Cu1 N3 C11 O1 -170.5(5) .
N4 N3 C11 C10 -173.8(4) .
Cu1 N3 C11 C10 8.7(6) .
N2 C10 C11 O1 170.2(5) .
C9 C10 C11 O1 -10.1(9) .
N2 C10 C11 N3 -9.0(7) .
C9 C10 C11 N3 170.6(6) .
N3 C11 O1 Cu1 -1.7(9) 11_666
C10 C11 O1 Cu1 179.2(4) 11_666
