#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/43/7024303.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_7024303
loop_
_publ_author_name
'Hyman, Lynne M.'
'Stephenson, Clifton J.'
'Dickens, Marina G.'
'Shimizu, Ken D.'
'Franz, Katherine J.'
_publ_section_title
;
 Toward the development of prochelators as fluorescent probes of
 copper-mediated oxidative stress.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              568
_journal_page_last               576
_journal_paper_doi               10.1039/b914568k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C128 H70 Cl4 Cu4 N8 Na2 O22'
_chemical_formula_weight         2262.68
_chemical_name_common            CuFlamS
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.278(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.948(3)
_cell_length_b                   36.076(6)
_cell_length_c                   17.331(2)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.86
_cell_volume                     9691(3)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex II 2.0 Rev.2 (Bruker, 2005)'
_computing_data_reduction        'SAINT 7.12A (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34579
_diffrn_reflns_theta_full        23.96
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'faceted prism'
_exptl_crystal_F_000             4604
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1302P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                4691
_reflns_number_total             6948
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b914568k.txt
_cod_data_source_block           monoc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2023-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C27 H17.5 Cl Cu N2 Na0.5 O5.5'
_cod_original_formula_weight         565.67
_cod_original_formula_moiety         '2(C54 H34 Cl1.72 Cu2 N4 O10), '
_cod_original_formula_units_Z            16
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7024303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.05990(5) 0.06559(2) 0.84547(5) 0.0402(3) Uani 1 1 d . . .
Cu2 Cu 0.03666(6) 0.18511(3) 0.84738(5) 0.0504(3) Uani 1 1 d . . .
Cl1 Cl 0.09221(10) 0.12593(4) 0.93130(9) 0.0341(4) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.01473(9) 1.2500 0.0445(8) Uani 0.35 1 d P A 1
Cl2A Cl 0.0521(12) 0.0183(4) 1.3338(18) 0.097(7) Uani 0.15 1 d P B 2
Cl3 Cl 0.5000 0.23005(17) 1.2500 0.0607(19) Uani 0.20 1 d P C 1
Cl3A Cl 0.4678(4) 0.22975(14) 1.1561(4) 0.0412(12) Uani 0.30 1 d P D 2
N1 N 0.2073(3) 0.04563(14) 0.9936(3) 0.0346(12) Uani 1 1 d . . .
N1A N 0.0405(4) 0.20381(16) 1.0017(3) 0.0425(13) Uani 1 1 d . . .
N2 N 0.1820(3) 0.05501(13) 0.9078(3) 0.0307(11) Uani 1 1 d . . .
N2A N -0.0214(4) 0.19479(15) 0.9140(3) 0.0391(13) Uani 1 1 d . . .
O1A O -0.1143(3) 0.08277(16) 1.1521(4) 0.0655(15) Uani 1 1 d . . .
H1AA H -0.1571 0.0894 1.1562 0.098 Uiso 1 1 calc R . .
O1 O 0.4414(4) -0.08934(17) 1.0065(4) 0.0810(19) Uani 1 1 d . . .
H1A H 0.4943 -0.0855 1.0268 0.122 Uiso 1 1 calc R . .
O2 O 0.4731(3) 0.03135(15) 1.1133(4) 0.0666(16) Uani 1 1 d . . .
O2A O -0.1314(4) 0.20772(18) 1.0883(4) 0.085(2) Uani 1 1 d . . .
O3 O 0.5244(4) 0.15945(15) 1.1560(4) 0.0661(15) Uani 1 1 d . . .
H3A H 0.5731 0.1511 1.1691 0.099 Uiso 1 1 calc R . .
O3B O -0.1723(7) 0.3363(3) 1.0417(11) 0.206(7) Uani 1 1 d . . .
H3BA H -0.2131 0.3299 1.0494 0.309 Uiso 1 1 calc R . .
O4A O 0.1403(3) 0.20988(13) 0.9578(3) 0.0460(12) Uani 1 1 d . . .
O4 O 0.0664(3) 0.04159(11) 0.9553(3) 0.0355(10) Uani 1 1 d . . .
O5A O -0.0750(3) 0.18193(11) 0.7378(3) 0.0365(10) Uani 1 1 d . . .
O5 O 0.0612(3) 0.07177(11) 0.7348(2) 0.0324(9) Uani 1 1 d . . .
C1A C 0.0266(4) 0.1401(2) 1.1084(4) 0.0448(17) Uani 1 1 d . . .
H1AB H 0.0765 0.1374 1.1032 0.054 Uiso 1 1 calc R . .
C1 C 0.2830(5) -0.02704(19) 1.0066(5) 0.0479(17) Uani 1 1 d . . .
H1B H 0.2231 -0.0264 0.9868 0.058 Uiso 1 1 calc R . .
C2 C 0.3166(5) -0.0580(2) 0.9924(5) 0.057(2) Uani 1 1 d . . .
H2A H 0.2814 -0.0790 0.9644 0.068 Uiso 1 1 calc R . .
C2A C -0.0063(5) 0.1093(2) 1.1258(5) 0.0526(19) Uani 1 1 d . . .
H2AA H 0.0196 0.0858 1.1315 0.063 Uiso 1 1 calc R . .
C3A C -0.0792(5) 0.1130(2) 1.1351(5) 0.055(2) Uani 1 1 d . . .
C3 C 0.4045(6) -0.0583(2) 1.0200(5) 0.060(2) Uani 1 1 d . . .
C4A C -0.1183(5) 0.1450(3) 1.1218(5) 0.065(2) Uani 1 1 d . . .
H4AA H -0.1693 0.1469 1.1252 0.078 Uiso 1 1 calc R . .
C4 C 0.4553(5) -0.0294(2) 1.0602(5) 0.058(2) Uani 1 1 d . . .
H4A H 0.5149 -0.0302 1.0787 0.069 Uiso 1 1 calc R . .
C5 C 0.4190(4) 0.00218(19) 1.0746(4) 0.0461(17) Uani 1 1 d . . .
C5A C -0.0850(5) 0.1763(2) 1.1027(5) 0.057(2) Uani 1 1 d . . .
C6A C -0.0093(4) 0.17559(19) 1.0978(4) 0.0408(16) Uani 1 1 d . . .
C6 C 0.3327(4) 0.00389(17) 1.0489(4) 0.0357(14) Uani 1 1 d . . .
C7 C 0.2959(4) 0.03796(16) 1.0690(4) 0.0339(14) Uani 1 1 d . . .
C7A C 0.0291(4) 0.20863(18) 1.0812(4) 0.0390(15) Uani 1 1 d . . .
C8 C 0.3545(4) 0.07114(17) 1.0899(4) 0.0344(14) Uani 1 1 d . . .
C8A C -0.0270(5) 0.2428(2) 1.0675(4) 0.0459(17) Uani 1 1 d . . .
C9 C 0.3272(4) 0.10717(18) 1.0886(4) 0.0435(16) Uani 1 1 d . . .
H9A H 0.2686 0.1116 1.0712 0.052 Uiso 1 1 calc R . .
C9A C -0.0048(6) 0.2765(3) 1.0484(6) 0.076(3) Uani 1 1 d . . .
H9AA H 0.0442 0.2784 1.0413 0.091 Uiso 1 1 calc R . .
C10 C 0.3829(5) 0.13680(18) 1.1120(4) 0.0442(17) Uani 1 1 d . . .
H10A H 0.3629 0.1612 1.1118 0.053 Uiso 1 1 calc R . .
C10A C -0.0521(7) 0.3075(3) 1.0397(9) 0.100(4) Uani 1 1 d . . .
H10B H -0.0355 0.3307 1.0272 0.120 Uiso 1 1 calc R . .
C11 C 0.4683(5) 0.1309(2) 1.1359(5) 0.0480(17) Uani 1 1 d . . .
C11A C -0.1230(8) 0.3054(3) 1.0488(10) 0.111(4) Uani 1 1 d . . .
C12 C 0.4964(5) 0.0956(2) 1.1382(5) 0.058(2) Uani 1 1 d . . .
H12A H 0.5553 0.0912 1.1568 0.069 Uiso 1 1 calc R . .
C12A C -0.1483(6) 0.2729(3) 1.0656(6) 0.078(3) Uani 1 1 d . . .
H12B H -0.1984 0.2715 1.0710 0.093 Uiso 1 1 calc R . .
C13 C 0.4391(4) 0.06555(19) 1.1133(4) 0.0451(17) Uani 1 1 d . . .
C13A C -0.0989(6) 0.2405(2) 1.0753(5) 0.060(2) Uani 1 1 d . . .
C14 C 0.2732(4) 0.03067(17) 1.1417(4) 0.0374(15) Uani 1 1 d . . .
C14A C 0.1222(5) 0.21534(17) 1.1503(4) 0.0441(17) Uani 1 1 d . . .
C15A C 0.1574(5) 0.2191(2) 1.2423(4) 0.054(2) Uani 1 1 d . . .
H15A H 0.1224 0.2180 1.2690 0.065 Uiso 1 1 calc R . .
C15 C 0.3292(4) 0.02484(18) 1.2316(4) 0.0405(16) Uani 1 1 d . . .
H15B H 0.3899 0.0246 1.2559 0.049 Uiso 1 1 calc R . .
C16A C 0.2451(6) 0.2244(2) 1.2926(5) 0.062(2) Uani 1 1 d . . .
H16A H 0.2709 0.2267 1.3555 0.075 Uiso 1 1 calc R . .
C16 C 0.2929(5) 0.01933(19) 1.2853(4) 0.0459(17) Uani 1 1 d . . .
H16B H 0.3299 0.0154 1.3476 0.055 Uiso 1 1 calc R . .
C17A C 0.2983(5) 0.22664(19) 1.2547(5) 0.054(2) Uani 1 1 d . . .
H17A H 0.3586 0.2303 1.2921 0.065 Uiso 1 1 calc R . .
C17 C 0.2049(4) 0.01934(17) 1.2511(4) 0.0398(16) Uani 1 1 d . . .
H17B H 0.1829 0.0161 1.2903 0.048 Uiso 1 1 calc R . .
C18A C 0.2631(5) 0.22345(18) 1.1631(5) 0.0488(18) Uani 1 1 d . . .
H18A H 0.2976 0.2255 1.1360 0.059 Uiso 1 1 calc R . .
C18 C 0.1481(5) 0.02397(16) 1.1608(4) 0.0378(15) Uani 1 1 d . . .
H18B H 0.0874 0.0230 1.1364 0.045 Uiso 1 1 calc R . .
C19A C 0.1747(5) 0.21712(17) 1.1128(4) 0.0424(16) Uani 1 1 d . . .
C19 C 0.1843(4) 0.03020(16) 1.1074(4) 0.0319(14) Uani 1 1 d . . .
C20A C 0.1210(4) 0.21011(16) 1.0173(4) 0.0387(15) Uani 1 1 d . . .
C20 C 0.1441(4) 0.03927(16) 1.0127(4) 0.0333(14) Uani 1 1 d . . .
C21 C 0.2367(4) 0.06025(16) 0.8814(4) 0.0342(14) Uani 1 1 d . . .
H21A H 0.2964 0.0576 0.9239 0.041 Uiso 1 1 calc R . .
C21A C -0.1005(4) 0.19082(17) 0.8904(4) 0.0366(15) Uani 1 1 d . . .
H21B H -0.1167 0.1938 0.9345 0.044 Uiso 1 1 calc R . .
C22 C 0.2125(4) 0.07000(15) 0.7903(4) 0.0304(13) Uani 1 1 d . . .
C22A C -0.1667(4) 0.18202(16) 0.8010(4) 0.0360(15) Uani 1 1 d . . .
C23 C 0.1276(4) 0.07477(15) 0.7207(4) 0.0297(13) Uani 1 1 d . . .
C23A C -0.1531(4) 0.17857(15) 0.7276(4) 0.0329(14) Uani 1 1 d . . .
C24 C 0.1138(4) 0.08210(17) 0.6351(4) 0.0374(15) Uani 1 1 d . . .
H24A H 0.0565 0.0856 0.5870 0.045 Uiso 1 1 calc R . .
C24A C -0.2230(4) 0.17023(16) 0.6448(4) 0.0361(15) Uani 1 1 d . . .
H24B H -0.2140 0.1664 0.5959 0.043 Uiso 1 1 calc R . .
C25 C 0.1803(4) 0.08431(19) 0.6195(4) 0.0423(16) Uani 1 1 d . . .
H25A H 0.1682 0.0888 0.5602 0.051 Uiso 1 1 calc R . .
C25A C -0.3062(5) 0.16734(19) 0.6308(5) 0.0478(17) Uani 1 1 d . . .
H25B H -0.3538 0.1627 0.5728 0.057 Uiso 1 1 calc R . .
C26 C 0.2654(5) 0.0803(2) 0.6868(4) 0.0461(17) Uani 1 1 d . . .
H26A H 0.3116 0.0823 0.6751 0.055 Uiso 1 1 calc R . .
C26A C -0.3184(5) 0.1715(2) 0.7045(5) 0.0506(18) Uani 1 1 d . . .
H26B H -0.3748 0.1697 0.6962 0.061 Uiso 1 1 calc R . .
C27 C 0.2800(4) 0.07341(18) 0.7716(4) 0.0418(16) Uani 1 1 d . . .
H27A H 0.3378 0.0708 0.8192 0.050 Uiso 1 1 calc R . .
C27A C -0.2506(5) 0.1780(2) 0.7867(4) 0.0476(17) Uani 1 1 d . . .
H27B H -0.2597 0.1799 0.8360 0.057 Uiso 1 1 calc R . .
Na4 Na 0.2641(6) -0.1228(2) 0.7780(6) 0.096(2) Uani 0.50 1 d P . .
O4X O 0.3350(4) -0.13409(15) 0.8665(4) 0.0685(16) Uani 1 1 d . . .
H4X H 0.3235 -0.1277 0.9059 0.8(5) Uiso 1 1 calc R . .
O1X O 0.5000 0.1033(9) 0.7500 0.082(13) Uani 0.13 1 d P E 1
O2X O 0.461(2) 0.1148(7) 0.680(2) 0.083(8) Uani 0.25 1 d P F 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O5 Cu1 N2 169.36(18) 2_556 .
O5 Cu1 O5 81.02(19) 2_556 .
N2 Cu1 O5 89.99(18) . .
O5 Cu1 O4 103.72(17) 2_556 .
N2 Cu1 O4 83.06(19) . .
O5 Cu1 O4 161.14(17) . .
O5 Cu1 Cl1 99.59(12) 2_556 .
N2 Cu1 Cl1 88.97(14) . .
O5 Cu1 Cl1 111.59(12) . .
O4 Cu1 Cl1 85.89(12) . .
O5 Cu1 Cu1 41.67(12) 2_556 2_556
N2 Cu1 Cu1 128.19(14) . 2_556
O5 Cu1 Cu1 40.90(12) . 2_556
O4 Cu1 Cu1 136.54(12) . 2_556
Cl1 Cu1 Cu1 119.27(4) . 2_556
O5A Cu2 N2A 167.8(2) 2_556 .
O5A Cu2 O5A 80.7(2) 2_556 .
N2A Cu2 O5A 89.6(2) . .
O5A Cu2 O4A 103.44(18) 2_556 .
N2A Cu2 O4A 82.8(2) . .
O5A Cu2 O4A 157.6(2) . .
O5A Cu2 Cl1 101.80(13) 2_556 .
N2A Cu2 Cl1 89.07(16) . .
O5A Cu2 Cl1 115.51(13) . .
O4A Cu2 Cl1 85.53(14) . .
O5A Cu2 Cu2 40.91(13) 2_556 2_556
N2A Cu2 Cu2 128.32(16) . 2_556
O5A Cu2 Cu2 40.20(12) . 2_556
O4A Cu2 Cu2 136.98(13) . 2_556
Cl1 Cu2 Cu2 119.07(4) . 2_556
Cu2 Cl1 Cu1 119.21(6) . .
C20 N1 N2 116.8(5) . .
C20 N1 C7 114.3(5) . .
N2 N1 C7 128.7(5) . .
C20A N1A N2A 116.3(5) . .
C20A N1A C7A 115.0(5) . .
N2A N1A C7A 128.6(5) . .
C21 N2 N1 122.0(5) . .
C21 N2 Cu1 128.7(4) . .
N1 N2 Cu1 108.7(4) . .
C21A N2A N1A 121.6(5) . .
C21A N2A Cu2 129.6(4) . .
N1A N2A Cu2 108.6(4) . .
C3A O1A H1AA 109.5 . .
C3 O1 H1A 109.5 . .
C5 O2 C13 119.2(5) . .
C5A O2A C13A 118.4(7) . .
C11 O3 H3A 109.5 . .
C11A O3B H3BA 109.5 . .
C20A O4A Cu2 105.9(4) . .
C20 O4 Cu1 106.8(4) . .
C23A O5A Cu2 131.8(4) . 2_556
C23A O5A Cu2 129.3(4) . .
Cu2 O5A Cu2 98.9(2) 2_556 .
C23 O5 Cu1 131.9(3) . 2_556
C23 O5 Cu1 130.2(3) . .
Cu1 O5 Cu1 97.43(19) 2_556 .
C2A C1A C6A 123.4(7) . .
C2A C1A H1AB 118.3 . .
C6A C1A H1AB 118.3 . .
C2 C1 C6 122.4(7) . .
C2 C1 H1B 118.8 . .
C6 C1 H1B 118.8 . .
C1 C2 C3 118.5(7) . .
C1 C2 H2A 120.8 . .
C3 C2 H2A 120.8 . .
C1A C2A C3A 118.9(7) . .
C1A C2A H2AA 120.6 . .
C3A C2A H2AA 120.6 . .
C4A C3A O1A 118.6(7) . .
C4A C3A C2A 120.6(8) . .
O1A C3A C2A 120.6(7) . .
C4 C3 O1 117.7(8) . .
C4 C3 C2 121.9(7) . .
O1 C3 C2 120.4(7) . .
C3A C4A C5A 120.1(8) . .
C3A C4A H4AA 119.9 . .
C5A C4A H4AA 119.9 . .
C3 C4 C5 118.5(7) . .
C3 C4 H4A 120.8 . .
C5 C4 H4A 120.8 . .
O2 C5 C6 122.1(6) . .
O2 C5 C4 116.1(7) . .
C6 C5 C4 121.8(6) . .
O2A C5A C4A 115.2(7) . .
O2A C5A C6A 121.9(7) . .
C4A C5A C6A 122.9(7) . .
C5A C6A C1A 113.8(7) . .
C5A C6A C7A 124.0(6) . .
C1A C6A C7A 122.2(6) . .
C5 C6 C1 116.9(6) . .
C5 C6 C7 120.6(6) . .
C1 C6 C7 122.4(6) . .
N1 C7 C8 111.7(5) . .
N1 C7 C6 110.2(5) . .
C8 C7 C6 111.5(5) . .
N1 C7 C14 98.3(5) . .
C8 C7 C14 112.3(5) . .
C6 C7 C14 112.2(5) . .
C6A C7A N1A 112.2(5) . .
C6A C7A C14A 114.5(5) . .
N1A C7A C14A 98.0(5) . .
C6A C7A C8A 110.2(6) . .
N1A C7A C8A 109.5(5) . .
C14A C7A C8A 111.9(5) . .
C13 C8 C9 118.1(6) . .
C13 C8 C7 119.1(5) . .
C9 C8 C7 122.8(6) . .
C13A C8A C9A 118.8(7) . .
C13A C8A C7A 121.0(7) . .
C9A C8A C7A 120.2(7) . .
C10 C9 C8 121.7(7) . .
C10 C9 H9A 119.2 . .
C8 C9 H9A 119.2 . .
C10A C9A C8A 120.9(10) . .
C10A C9A H9AA 119.6 . .
C8A C9A H9AA 119.6 . .
C9 C10 C11 119.8(6) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
C11A C10A C9A 120.3(10) . .
C11A C10A H10B 119.8 . .
C9A C10A H10B 119.8 . .
O3 C11 C12 119.1(7) . .
O3 C11 C10 121.6(7) . .
C12 C11 C10 119.3(7) . .
C12A C11A C10A 121.0(9) . .
C12A C11A O3B 116.7(12) . .
C10A C11A O3B 122.3(11) . .
C11 C12 C13 120.6(7) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C11A C12A C13A 118.9(10) . .
C11A C12A H12B 120.6 . .
C13A C12A H12B 120.6 . .
O2 C13 C8 123.7(6) . .
O2 C13 C12 115.8(6) . .
C8 C13 C12 120.5(6) . .
C8A C13A O2A 124.3(7) . .
C8A C13A C12A 120.1(8) . .
O2A C13A C12A 115.5(8) . .
C15 C14 C19 120.3(6) . .
C15 C14 C7 127.7(6) . .
C19 C14 C7 112.0(5) . .
C19A C14A C15A 120.4(7) . .
C19A C14A C7A 112.3(6) . .
C15A C14A C7A 127.3(7) . .
C16A C15A C14A 116.9(8) . .
C16A C15A H15A 121.6 . .
C14A C15A H15A 121.6 . .
C14 C15 C16 117.1(6) . .
C14 C15 H15B 121.4 . .
C16 C15 H15B 121.4 . .
C15A C16A C17A 122.8(7) . .
C15A C16A H16A 118.6 . .
C17A C16A H16A 118.6 . .
C17 C16 C15 122.2(6) . .
C17 C16 H16B 118.9 . .
C15 C16 H16B 118.9 . .
C18A C17A C16A 120.3(7) . .
C18A C17A H17A 119.8 . .
C16A C17A H17A 119.8 . .
C16 C17 C18 121.2(6) . .
C16 C17 H17B 119.4 . .
C18 C17 H17B 119.4 . .
C17A C18A C19A 116.6(8) . .
C17A C18A H18A 121.7 . .
C19A C18A H18A 121.7 . .
C17 C18 C19 116.7(6) . .
C17 C18 H18B 121.7 . .
C19 C18 H18B 121.7 . .
C14A C19A C18A 122.9(6) . .
C14A C19A C20A 107.8(6) . .
C18A C19A C20A 129.2(7) . .
C18 C19 C14 122.4(6) . .
C18 C19 C20 130.8(6) . .
C14 C19 C20 106.7(5) . .
O4A C20A N1A 123.4(6) . .
O4A C20A C19A 130.0(6) . .
N1A C20A C19A 106.6(5) . .
O4 C20 N1 122.3(5) . .
O4 C20 C19 129.4(6) . .
N1 C20 C19 108.3(5) . .
N2 C21 C22 123.8(5) . .
N2 C21 H21A 118.1 . .
C22 C21 H21A 118.1 . .
N2A C21A C22A 123.6(6) . .
N2A C21A H21B 118.2 . .
C22A C21A H21B 118.2 . .
C23 C22 C27 118.7(5) . .
C23 C22 C21 124.5(6) . .
C27 C22 C21 116.7(5) . .
C27A C22A C23A 119.2(6) . .
C27A C22A C21A 116.3(5) . .
C23A C22A C21A 124.5(6) . .
O5 C23 C22 121.1(5) . .
O5 C23 C24 120.7(5) . .
C22 C23 C24 118.1(6) . .
O5A C23A C24A 120.2(5) . .
O5A C23A C22A 121.4(5) . .
C24A C23A C22A 118.3(6) . .
C25 C24 C23 121.3(6) . .
C25 C24 H24A 119.3 . .
C23 C24 H24A 119.3 . .
C23A C24A C25A 122.0(6) . .
C23A C24A H24B 119.0 . .
C25A C24A H24B 119.0 . .
C24 C25 C26 122.4(6) . .
C24 C25 H25A 118.8 . .
C26 C25 H25A 118.8 . .
C24A C25A C26A 118.5(7) . .
C24A C25A H25B 120.7 . .
C26A C25A H25B 120.7 . .
C27 C26 C25 116.9(7) . .
C27 C26 H26A 121.6 . .
C25 C26 H26A 121.6 . .
C27A C26A C25A 120.5(7) . .
C27A C26A H26B 119.7 . .
C25A C26A H26B 119.7 . .
C26 C27 C22 122.5(6) . .
C26 C27 H27A 118.7 . .
C22 C27 H27A 118.7 . .
C26A C27A C22A 121.3(6) . .
C26A C27A H27B 119.4 . .
C22A C27A H27B 119.4 . .
Na4 O4X H4X 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.913(4) 2_556
Cu1 N2 1.930(5) .
Cu1 O5 1.943(4) .
Cu1 O4 2.041(4) .
Cu1 Cl1 2.5331(17) .
Cu1 Cu1 2.8981(14) 2_556
Cu2 O5A 1.921(4) 2_556
Cu2 N2A 1.938(5) .
Cu2 O5A 1.949(4) .
Cu2 O4A 2.081(4) .
Cu2 Cl1 2.4911(17) .
Cu2 Cu2 2.9403(15) 2_556
N1 C20 1.352(8) .
N1 N2 1.361(7) .
N1 C7 1.489(7) .
N1A C20A 1.349(9) .
N1A N2A 1.395(7) .
N1A C7A 1.502(8) .
N2 C21 1.291(8) .
N2A C21A 1.272(8) .
O1A C3A 1.363(10) .
O1A H1AA 0.8400 .
O1 C3 1.379(9) .
O1 H1A 0.8400 .
O2 C5 1.358(8) .
O2 C13 1.377(8) .
O2A C5A 1.353(9) .
O2A C13A 1.386(11) .
O3 C11 1.357(9) .
O3 H3A 0.8400 .
O3B C11A 1.390(13) .
O3B H3BA 0.8400 .
O4A C20A 1.242(8) .
O4 C20 1.242(7) .
O5A C23A 1.327(7) .
O5A Cu2 1.921(4) 2_556
O5 C23 1.336(7) .
O5 Cu1 1.913(4) 2_556
C1A C2A 1.361(10) .
C1A C6A 1.403(10) .
C1A H1AB 0.9500 .
C1 C2 1.348(10) .
C1 C6 1.385(10) .
C1 H1B 0.9500 .
C2 C3 1.399(11) .
C2 H2A 0.9500 .
C2A C3A 1.403(11) .
C2A H2AA 0.9500 .
C3A C4A 1.311(11) .
C3 C4 1.329(11) .
C4A C5A 1.392(12) .
C4A H4AA 0.9500 .
C4 C5 1.395(10) .
C4 H4A 0.9500 .
C5 C6 1.381(9) .
C5A C6A 1.403(10) .
C6A C7A 1.477(10) .
C6 C7 1.516(9) .
C7 C8 1.512(9) .
C7 C14 1.530(9) .
C7A C14A 1.505(10) .
C7A C8A 1.534(9) .
C8 C13 1.375(9) .
C8 C9 1.385(9) .
C8A C13A 1.366(11) .
C8A C9A 1.371(11) .
C9 C10 1.377(10) .
C9 H9A 0.9500 .
C9A C10A 1.365(13) .
C9A H9AA 0.9500 .
C10 C11 1.388(10) .
C10 H10A 0.9500 .
C10A C11A 1.361(15) .
C10A H10B 0.9500 .
C11 C12 1.364(10) .
C11A C12A 1.341(15) .
C12 C13 1.404(10) .
C12 H12A 0.9500 .
C12A C13A 1.424(11) .
C12A H12B 0.9500 .
C14 C15 1.380(8) .
C14 C19 1.395(9) .
C14A C19A 1.390(10) .
C14A C15A 1.394(9) .
C15A C16A 1.376(11) .
C15A H15A 0.9500 .
C15 C16 1.394(10) .
C15 H15B 0.9500 .
C16A C17A 1.408(12) .
C16A H16A 0.9500 .
C16 C17 1.379(10) .
C16 H16B 0.9500 .
C17A C18A 1.385(10) .
C17A H17A 0.9500 .
C17 C18 1.380(9) .
C17 H17B 0.9500 .
C18A C19A 1.391(10) .
C18A H18A 0.9500 .
C18 C19 1.391(9) .
C18 H18B 0.9500 .
C19A C20A 1.457(9) .
C19 C20 1.458(8) .
C21 C22 1.454(8) .
C21 H21A 0.9500 .
C21A C22A 1.435(9) .
C21A H21B 0.9500 .
C22 C23 1.397(8) .
C22 C27 1.409(9) .
C22A C27A 1.406(10) .
C22A C23A 1.416(9) .
C23 C24 1.400(8) .
C23A C24A 1.382(9) .
C24 C25 1.353(9) .
C24 H24A 0.9500 .
C24A C25A 1.391(10) .
C24A H24B 0.9500 .
C25 C26 1.385(10) .
C25 H25A 0.9500 .
C25A C26A 1.408(10) .
C25A H25B 0.9500 .
C26 C27 1.380(9) .
C26 H26A 0.9500 .
C26A C27A 1.348(10) .
C26A H26B 0.9500 .
C27 H27A 0.9500 .
C27A H27B 0.9500 .
Na4 O4X 1.473(10) .
O4X H4X 0.8400 .
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_4
O5A Cu2 Cl1 Cu1 -51.00(15) 2_556 .
N2A Cu2 Cl1 Cu1 123.35(17) . .
O5A Cu2 Cl1 Cu1 34.22(16) . .
O4A Cu2 Cl1 Cu1 -153.82(14) . .
Cu2 Cu2 Cl1 Cu1 -11.11(10) 2_556 .
O5 Cu1 Cl1 Cu2 -47.71(14) 2_556 .
N2 Cu1 Cl1 Cu2 125.93(16) . .
O5 Cu1 Cl1 Cu2 36.35(15) . .
O4 Cu1 Cl1 Cu2 -150.95(14) . .
Cu1 Cu1 Cl1 Cu2 -8.40(10) 2_556 .
C20 N1 N2 C21 -177.2(5) . .
C7 N1 N2 C21 -3.3(9) . .
C20 N1 N2 Cu1 11.2(6) . .
C7 N1 N2 Cu1 -174.9(5) . .
O5 Cu1 N2 C21 46.1(13) 2_556 .
O5 Cu1 N2 C21 13.9(5) . .
O4 Cu1 N2 C21 176.4(5) . .
Cl1 Cu1 N2 C21 -97.6(5) . .
Cu1 Cu1 N2 C21 29.8(6) 2_556 .
O5 Cu1 N2 N1 -143.0(9) 2_556 .
O5 Cu1 N2 N1 -175.2(4) . .
O4 Cu1 N2 N1 -12.8(3) . .
Cl1 Cu1 N2 N1 73.2(3) . .
Cu1 Cu1 N2 N1 -159.4(3) 2_556 .
C20A N1A N2A C21A -175.1(6) . .
C7A N1A N2A C21A 2.9(10) . .
C20A N1A N2A Cu2 10.9(6) . .
C7A N1A N2A Cu2 -171.2(5) . .
O5A Cu2 N2A C21A 51.4(13) 2_556 .
O5A Cu2 N2A C21A 14.0(6) . .
O4A Cu2 N2A C21A 172.8(6) . .
Cl1 Cu2 N2A C21A -101.6(6) . .
Cu2 Cu2 N2A C21A 25.8(7) 2_556 .
O5A Cu2 N2A N1A -135.2(9) 2_556 .
O5A Cu2 N2A N1A -172.6(4) . .
O4A Cu2 N2A N1A -13.8(4) . .
Cl1 Cu2 N2A N1A 71.9(4) . .
Cu2 Cu2 N2A N1A -160.8(3) 2_556 .
O5A Cu2 O4A C20A -175.3(4) 2_556 .
N2A Cu2 O4A C20A 15.4(4) . .
O5A Cu2 O4A C20A 86.4(6) . .
Cl1 Cu2 O4A C20A -74.2(4) . .
Cu2 Cu2 O4A C20A 156.7(3) 2_556 .
O5 Cu1 O4 C20 -175.3(4) 2_556 .
N2 Cu1 O4 C20 13.0(4) . .
O5 Cu1 O4 C20 82.1(6) . .
Cl1 Cu1 O4 C20 -76.4(4) . .
Cu1 Cu1 O4 C20 154.0(3) 2_556 .
O5A Cu2 O5A C23A 173.1(4) 2_556 .
N2A Cu2 O5A C23A -14.4(5) . .
O4A Cu2 O5A C23A -84.2(6) . .
Cl1 Cu2 O5A C23A 74.3(5) . .
Cu2 Cu2 O5A C23A 180(100) 2_556 .
O5A Cu2 O5A Cu2 -6.9(3) 2_556 2_556
N2A Cu2 O5A Cu2 165.6(2) . 2_556
O4A Cu2 O5A Cu2 95.8(5) . 2_556
Cl1 Cu2 O5A Cu2 -105.63(15) . 2_556
O5 Cu1 O5 C23 173.7(4) 2_556 .
N2 Cu1 O5 C23 -12.0(5) . .
O4 Cu1 O5 C23 -80.0(7) . .
Cl1 Cu1 O5 C23 76.9(4) . .
Cu1 Cu1 O5 C23 -172.8(5) 2_556 .
O5 Cu1 O5 Cu1 -13.4(2) 2_556 2_556
N2 Cu1 O5 Cu1 160.86(19) . 2_556
O4 Cu1 O5 Cu1 92.8(5) . 2_556
Cl1 Cu1 O5 Cu1 -110.26(13) . 2_556
C6 C1 C2 C3 -1.4(12) . .
C6A C1A C2A C3A -1.0(10) . .
C1A C2A C3A C4A 4.3(11) . .
C1A C2A C3A O1A 179.7(6) . .
C1 C2 C3 C4 0.7(13) . .
C1 C2 C3 O1 -179.7(7) . .
O1A C3A C4A C5A -178.8(7) . .
C2A C3A C4A C5A -3.3(12) . .
O1 C3 C4 C5 -179.8(7) . .
C2 C3 C4 C5 -0.3(13) . .
C13 O2 C5 C6 -11.4(11) . .
C13 O2 C5 C4 167.0(7) . .
C3 C4 C5 O2 -178.0(8) . .
C3 C4 C5 C6 0.5(12) . .
C13A O2A C5A C4A 175.4(7) . .
C13A O2A C5A C6A -5.0(11) . .
C3A C4A C5A O2A 178.7(7) . .
C3A C4A C5A C6A -0.9(12) . .
O2A C5A C6A C1A -175.7(7) . .
C4A C5A C6A C1A 3.8(10) . .
O2A C5A C6A C7A 3.0(11) . .
C4A C5A C6A C7A -177.5(7) . .
C2A C1A C6A C5A -2.8(9) . .
C2A C1A C6A C7A 178.5(6) . .
O2 C5 C6 C1 177.3(7) . .
C4 C5 C6 C1 -1.1(10) . .
O2 C5 C6 C7 -4.3(10) . .
C4 C5 C6 C7 177.4(6) . .
C2 C1 C6 C5 1.5(10) . .
C2 C1 C6 C7 -176.9(6) . .
C20 N1 C7 C8 -125.4(6) . .
N2 N1 C7 C8 60.5(8) . .
C20 N1 C7 C6 110.0(6) . .
N2 N1 C7 C6 -64.0(7) . .
C20 N1 C7 C14 -7.4(6) . .
N2 N1 C7 C14 178.6(5) . .
C5 C6 C7 N1 142.9(6) . .
C1 C6 C7 N1 -38.8(8) . .
C5 C6 C7 C8 18.2(8) . .
C1 C6 C7 C8 -163.4(6) . .
C5 C6 C7 C14 -108.7(7) . .
C1 C6 C7 C14 69.6(7) . .
C5A C6A C7A N1A -124.0(7) . .
C1A C6A C7A N1A 54.6(8) . .
C5A C6A C7A C14A 125.5(7) . .
C1A C6A C7A C14A -55.9(8) . .
C5A C6A C7A C8A -1.7(8) . .
C1A C6A C7A C8A 176.9(5) . .
C20A N1A C7A C6A -126.2(6) . .
N2A N1A C7A C6A 55.8(8) . .
C20A N1A C7A C14A -5.5(7) . .
N2A N1A C7A C14A 176.5(6) . .
C20A N1A C7A C8A 111.1(6) . .
N2A N1A C7A C8A -66.9(8) . .
N1 C7 C8 C13 -141.9(6) . .
C6 C7 C8 C13 -18.1(7) . .
C14 C7 C8 C13 108.8(6) . .
N1 C7 C8 C9 39.6(8) . .
C6 C7 C8 C9 163.4(5) . .
C14 C7 C8 C9 -69.7(7) . .
C6A C7A C8A C13A 2.9(8) . .
N1A C7A C8A C13A 126.8(7) . .
C14A C7A C8A C13A -125.7(7) . .
C6A C7A C8A C9A -178.1(7) . .
N1A C7A C8A C9A -54.2(8) . .
C14A C7A C8A C9A 53.3(9) . .
C13 C8 C9 C10 -1.5(9) . .
C7 C8 C9 C10 177.0(6) . .
C13A C8A C9A C10A 1.7(14) . .
C7A C8A C9A C10A -177.3(9) . .
C8 C9 C10 C11 1.3(10) . .
C8A C9A C10A C11A -0.7(18) . .
C9 C10 C11 O3 177.4(6) . .
C9 C10 C11 C12 -1.8(10) . .
C9A C10A C11A C12A -1(2) . .
C9A C10A C11A O3B 179.1(14) . .
O3 C11 C12 C13 -176.7(7) . .
C10 C11 C12 C13 2.6(11) . .
C10A C11A C12A C13A 1.0(19) . .
O3B C11A C12A C13A -178.8(12) . .
C5 O2 C13 C8 11.4(11) . .
C5 O2 C13 C12 -167.8(7) . .
C9 C8 C13 O2 -177.0(6) . .
C7 C8 C13 O2 4.4(10) . .
C9 C8 C13 C12 2.2(10) . .
C7 C8 C13 C12 -176.3(6) . .
C11 C12 C13 O2 176.5(7) . .
C11 C12 C13 C8 -2.8(11) . .
C9A C8A C13A O2A 175.4(7) . .
C7A C8A C13A O2A -5.6(11) . .
C9A C8A C13A C12A -1.4(12) . .
C7A C8A C13A C12A 177.6(7) . .
C5A O2A C13A C8A 6.5(11) . .
C5A O2A C13A C12A -176.5(7) . .
C11A C12A C13A C8A 0.0(14) . .
C11A C12A C13A O2A -177.0(10) . .
N1 C7 C14 C15 -174.0(6) . .
C8 C7 C14 C15 -56.4(8) . .
C6 C7 C14 C15 70.2(8) . .
N1 C7 C14 C19 6.2(6) . .
C8 C7 C14 C19 123.8(6) . .
C6 C7 C14 C19 -109.6(6) . .
C6A C7A C14A C19A 123.5(6) . .
N1A C7A C14A C19A 4.6(7) . .
C8A C7A C14A C19A -110.2(6) . .
C6A C7A C14A C15A -55.5(9) . .
N1A C7A C14A C15A -174.4(7) . .
C8A C7A C14A C15A 70.8(9) . .
C19A C14A C15A C16A -0.1(10) . .
C7A C14A C15A C16A 178.8(6) . .
C19 C14 C15 C16 -1.2(9) . .
C7 C14 C15 C16 179.0(6) . .
C14A C15A C16A C17A 0.8(11) . .
C14 C15 C16 C17 0.5(10) . .
C15A C16A C17A C18A 0.1(11) . .
C15 C16 C17 C18 1.6(10) . .
C16A C17A C18A C19A -1.6(10) . .
C16 C17 C18 C19 -2.7(9) . .
C15A C14A C19A C18A -1.6(10) . .
C7A C14A C19A C18A 179.4(6) . .
C15A C14A C19A C20A 176.6(6) . .
C7A C14A C19A C20A -2.4(7) . .
C17A C18A C19A C14A 2.4(10) . .
C17A C18A C19A C20A -175.4(6) . .
C17 C18 C19 C14 2.0(9) . .
C17 C18 C19 C20 -174.0(6) . .
C15 C14 C19 C18 0.0(9) . .
C7 C14 C19 C18 179.8(5) . .
C15 C14 C19 C20 176.8(6) . .
C7 C14 C19 C20 -3.4(7) . .
Cu2 O4A C20A N1A -14.5(7) . .
Cu2 O4A C20A C19A 166.4(6) . .
N2A N1A C20A O4A 3.4(9) . .
C7A N1A C20A O4A -174.8(6) . .
N2A N1A C20A C19A -177.3(5) . .
C7A N1A C20A C19A 4.5(7) . .
C14A C19A C20A O4A 178.1(6) . .
C18A C19A C20A O4A -3.9(12) . .
C14A C19A C20A N1A -1.2(7) . .
C18A C19A C20A N1A 176.9(6) . .
Cu1 O4 C20 N1 -11.0(7) . .
Cu1 O4 C20 C19 168.5(5) . .
N2 N1 C20 O4 0.4(8) . .
C7 N1 C20 O4 -174.4(5) . .
N2 N1 C20 C19 -179.2(5) . .
C7 N1 C20 C19 6.0(7) . .
C18 C19 C20 O4 -4.6(11) . .
C14 C19 C20 O4 179.0(6) . .
C18 C19 C20 N1 175.0(6) . .
C14 C19 C20 N1 -1.5(7) . .
N1 N2 C21 C22 179.5(5) . .
Cu1 N2 C21 C22 -10.8(8) . .
N1A N2A C21A C22A 179.2(6) . .
Cu2 N2A C21A C22A -8.1(9) . .
N2 C21 C22 C23 -0.1(9) . .
N2 C21 C22 C27 -177.7(6) . .
N2A C21A C22A C27A 178.9(6) . .
N2A C21A C22A C23A -3.4(10) . .
Cu1 O5 C23 C22 -164.0(4) 2_556 .
Cu1 O5 C23 C22 6.4(7) . .
Cu1 O5 C23 C24 14.8(8) 2_556 .
Cu1 O5 C23 C24 -174.8(4) . .
C27 C22 C23 O5 179.9(5) . .
C21 C22 C23 O5 2.3(8) . .
C27 C22 C23 C24 1.1(8) . .
C21 C22 C23 C24 -176.5(5) . .
Cu2 O5A C23A C24A 11.4(8) 2_556 .
Cu2 O5A C23A C24A -168.6(4) . .
Cu2 O5A C23A C22A -170.9(4) 2_556 .
Cu2 O5A C23A C22A 9.1(8) . .
C27A C22A C23A O5A -179.6(5) . .
C21A C22A C23A O5A 2.8(9) . .
C27A C22A C23A C24A -1.9(8) . .
C21A C22A C23A C24A -179.5(6) . .
O5 C23 C24 C25 -178.4(6) . .
C22 C23 C24 C25 0.4(9) . .
O5A C23A C24A C25A -178.4(5) . .
C22A C23A C24A C25A 3.8(9) . .
C23 C24 C25 C26 -1.4(10) . .
C23A C24A C25A C26A -2.8(10) . .
C24 C25 C26 C27 0.8(10) . .
C24A C25A C26A C27A -0.2(10) . .
C25 C26 C27 C22 0.8(10) . .
C23 C22 C27 C26 -1.7(9) . .
C21 C22 C27 C26 176.0(6) . .
C25A C26A C27A C22A 2.1(11) . .
C23A C22A C27A C26A -1.1(10) . .
C21A C22A C27A C26A 176.8(6) . .
