#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:32:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179975 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026962.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_7026962
loop_
_publ_author_name
'Knight, James C.'
'Prabaharan, Ravi'
'Ward, Benjamin D.'
'Amoroso, Angelo J.'
'Edwards, Peter G.'
'Kariuki, Benson M.'
_publ_section_title
;
 A facile one-pot synthesis of a new cryptand via a Pd(II)-catalysed
 carbonylation reaction.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10031
_journal_page_last               10033
_journal_paper_doi               10.1039/c0dt01205j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '2(C25 H24 Cu N7 O4), Cu Cl4, 7(H2 O)'
_chemical_formula_sum            'C50 H62 Cl4 Cu3 N14 O15'
_chemical_formula_weight         1431.56
_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                 116.219(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.8786(14)
_cell_length_b                   15.3820(7)
_cell_length_c                   14.5746(9)
_cell_measurement_reflns_used    4267
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     6009.2(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD slices'
_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  0.1042
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21350
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0822
_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)+(0.1203P)²+24.5996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2395
_reflns_number_gt                4267
_reflns_number_total             6799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01205j.txt
_cod_data_source_block           aja0513
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7026962
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
C1 C 0.1263(2) 0.9470(4) 0.1432(5) 0.0342(15) Uani 1 1 d . . .
H1A H 0.1471 0.8956 0.1767 0.041 Uiso 1 1 calc R . .
H1B H 0.0914 0.9324 0.1271 0.041 Uiso 1 1 calc R . .
C2 C 0.14307(19) 1.0224(4) 0.2194(4) 0.0293(13) Uani 1 1 d . . .
H2A H 0.1217 1.0736 0.1879 0.035 Uiso 1 1 calc R . .
H2B H 0.1388 1.0059 0.2807 0.035 Uiso 1 1 calc R . .
C3 C 0.2224(2) 1.0604(3) 0.3497(4) 0.0247(12) Uani 1 1 d . . .
C4 C 0.2770(2) 1.0740(3) 0.3807(4) 0.0207(11) Uani 1 1 d . . .
C5 C 0.3115(2) 1.0851(4) 0.4814(4) 0.0265(13) Uani 1 1 d . . .
H5 H 0.3011 1.0872 0.5342 0.032 Uiso 1 1 calc R . .
C6 C 0.3613(2) 1.0932(4) 0.5039(4) 0.0262(13) Uani 1 1 d . . .
H6 H 0.3856 1.1026 0.5723 0.031 Uiso 1 1 calc R . .
C7 C 0.3751(2) 1.0875(4) 0.4260(4) 0.0264(13) Uani 1 1 d . . .
H7 H 0.4092 1.0920 0.4404 0.032 Uiso 1 1 calc R . .
C8 C 0.33899(19) 1.0752(3) 0.3259(4) 0.0196(11) Uani 1 1 d . . .
C9 C 0.0981(2) 1.0374(4) -0.0185(5) 0.0355(15) Uani 1 1 d . . .
H9A H 0.0664 1.0399 -0.0121 0.043 Uiso 1 1 calc R . .
H9B H 0.0898 1.0273 -0.0913 0.043 Uiso 1 1 calc R . .
C10 C 0.1256(2) 1.1236(4) 0.0162(5) 0.0312(14) Uani 1 1 d . . .
H10A H 0.1101 1.1672 -0.0390 0.037 Uiso 1 1 calc R . .
H10B H 0.1223 1.1448 0.0770 0.037 Uiso 1 1 calc R . .
C11 C 0.1917(2) 1.1349(4) -0.0319(4) 0.0283(13) Uani 1 1 d . . .
C12 C 0.2465(2) 1.1296(3) 0.0013(4) 0.0247(12) Uani 1 1 d . . .
C13 C 0.2684(2) 1.1549(4) -0.0601(4) 0.0303(14) Uani 1 1 d . . .
H13 H 0.2489 1.1766 -0.1271 0.036 Uiso 1 1 calc R . .
C14 C 0.3203(2) 1.1478(4) -0.0212(5) 0.0336(14) Uani 1 1 d . . .
H14 H 0.3365 1.1641 -0.0619 0.040 Uiso 1 1 calc R . .
C15 C 0.3475(2) 1.1173(4) 0.0761(4) 0.0258(12) Uani 1 1 d . . .
H15 H 0.3828 1.1128 0.1032 0.031 Uiso 1 1 calc R . .
C16 C 0.3238(2) 1.0926(3) 0.1358(4) 0.0214(11) Uani 1 1 d . . .
C17 C 0.1185(2) 0.8827(4) -0.0196(5) 0.0329(14) Uani 1 1 d . . .
H17A H 0.1203 0.8968 -0.0842 0.039 Uiso 1 1 calc R . .
H17B H 0.0842 0.8630 -0.0371 0.039 Uiso 1 1 calc R . .
C18 C 0.1548(2) 0.8090(4) 0.0341(5) 0.0323(14) Uani 1 1 d . . .
H18A H 0.1479 0.7855 0.0897 0.039 Uiso 1 1 calc R . .
H18B H 0.1499 0.7615 -0.0153 0.039 Uiso 1 1 calc R . .
C19 C 0.2416(2) 0.8045(4) 0.1647(4) 0.0258(13) Uani 1 1 d . . .
C20 C 0.2941(2) 0.8360(3) 0.1993(4) 0.0237(12) Uani 1 1 d . . .
C21 C 0.3329(2) 0.7767(4) 0.2348(5) 0.0305(14) Uani 1 1 d . . .
H21 H 0.3266 0.7163 0.2359 0.037 Uiso 1 1 calc R . .
C22 C 0.3811(2) 0.8074(4) 0.2685(5) 0.0336(15) Uani 1 1 d . . .
H22 H 0.4083 0.7681 0.2909 0.040 Uiso 1 1 calc R . .
C23 C 0.3890(2) 0.8955(4) 0.2694(4) 0.0284(13) Uani 1 1 d . . .
H23 H 0.4219 0.9179 0.2941 0.034 Uiso 1 1 calc R . .
C24 C 0.34808(19) 0.9515(4) 0.2335(4) 0.0212(11) Uani 1 1 d . . .
C25 C 0.3541(2) 1.0522(4) 0.2410(4) 0.0209(11) Uani 1 1 d . . .
N1 N 0.12942(17) 0.9632(3) 0.0449(4) 0.0305(12) Uani 1 1 d . . .
H1 H 0.1624 0.9779 0.0625 0.037 Uiso 1 1 calc R . .
N2 N 0.19586(16) 1.0459(3) 0.2506(3) 0.0242(10) Uani 1 1 d . . .
N3 N 0.29055(17) 1.0701(3) 0.3051(3) 0.0208(10) Uani 1 1 d . . .
N4 N 0.17865(17) 1.1154(3) 0.0415(4) 0.0258(11) Uani 1 1 d . . .
N5 N 0.27402(18) 1.1001(3) 0.0987(3) 0.0235(10) Uani 1 1 d . . .
N6 N 0.20645(17) 0.8393(3) 0.0767(4) 0.0288(11) Uani 1 1 d . . .
H6A H 0.2148 0.8804 0.0452 0.035 Uiso 1 1 calc R . .
N7 N 0.30075(17) 0.9224(3) 0.1973(3) 0.0219(10) Uani 1 1 d . . .
O1 O 0.20723(15) 1.0611(3) 0.4176(3) 0.0305(10) Uani 1 1 d . . .
O2 O 0.16391(16) 1.1585(3) -0.1213(3) 0.0387(11) Uani 1 1 d . . .
O3 O 0.23226(16) 0.7499(3) 0.2159(3) 0.0318(10) Uani 1 1 d . . .
Cu1 Cu 0.23237(2) 1.07866(4) 0.17128(5) 0.0224(2) Uani 1 1 d . . .
Cu2 Cu 0.9999(3) 0.20190(12) 0.2702(4) 0.0603(15) Uani 0.50 1 d PD . .
Cl1 Cl 0.9719(4) 0.2864(5) 0.1334(7) 0.069(2) Uani 0.50 1 d PDU . .
Cl2 Cl 1.0278(3) 0.0962(4) 0.2040(5) 0.108(3) Uani 0.50 1 d PDU . .
Cl3 Cl 1.0225(4) 0.3086(5) 0.3853(7) 0.068(2) Uani 0.50 1 d PDU . .
Cl4 Cl 0.97703(18) 0.1113(3) 0.3651(4) 0.086(2) Uani 0.50 1 d PDU . .
O4 O 0.40495(13) 1.0693(3) 0.2735(3) 0.0267(9) Uani 1 1 d . . .
H4 H 0.4102 1.1229 0.2840 0.040 Uiso 1 1 calc R . .
O5 O 0.40208(16) 0.2428(3) 0.2839(4) 0.0431(12) Uani 1 1 d . A 1
O6 O 0.9962(4) 0.1900(7) -0.0892(10) 0.118(4) Uani 0.75 1 d PU B 2
O7 O 0.4723(5) 0.1495(11) 0.1347(13) 0.093(4) Uani 0.50 1 d PU C 3
O8 O 0.5000 0.0515(14) 0.2500 0.082(5) Uani 0.50 2 d SPU D 4
O9 O 0.9819(6) 0.0845(10) -0.2353(14) 0.105(5) Uani 0.50 1 d PU E 5
O10 O 0.4733(6) 0.0920(12) 0.0714(15) 0.115(5) Uani 0.50 1 d PU F 6
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'
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
N1 C1 C2 115.5(5) . .
N1 C1 H1A 108.4 . .
C2 C1 H1A 108.4 . .
N1 C1 H1B 108.4 . .
C2 C1 H1B 108.4 . .
H1A C1 H1B 107.5 . .
N2 C2 C1 111.7(5) . .
N2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
O1 C3 N2 127.7(5) . .
O1 C3 C4 118.8(5) . .
N2 C3 C4 113.5(5) . .
N3 C4 C5 121.8(5) . .
N3 C4 C3 115.5(5) . .
C5 C4 C3 122.6(5) . .
C4 C5 C6 118.9(5) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C7 C6 C5 118.9(5) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C6 C7 C8 120.0(5) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
N3 C8 C7 120.2(5) . .
N3 C8 C25 118.4(4) . .
C7 C8 C25 120.6(5) . .
N1 C9 C10 110.9(5) . .
N1 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.0 . .
N4 C10 C9 112.0(5) . .
N4 C10 H10A 109.2 . .
C9 C10 H10A 109.2 . .
N4 C10 H10B 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
O2 C11 N4 127.5(6) . .
O2 C11 C12 119.0(6) . .
N4 C11 C12 113.5(5) . .
N5 C12 C13 121.8(5) . .
N5 C12 C11 115.3(5) . .
C13 C12 C11 122.8(5) . .
C12 C13 C14 118.3(5) . .
C12 C13 H13 120.9 . .
C14 C13 H13 120.9 . .
C15 C14 C13 119.4(6) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C16 120.4(6) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
N5 C16 C15 120.2(5) . .
N5 C16 C25 120.0(5) . .
C15 C16 C25 119.7(5) . .
N1 C17 C18 112.6(5) . .
N1 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
N1 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
N6 C18 C17 111.0(5) . .
N6 C18 H18A 109.4 . .
C17 C18 H18A 109.4 . .
N6 C18 H18B 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
O3 C19 N6 123.5(5) . .
O3 C19 C20 119.9(5) . .
N6 C19 C20 116.6(5) . .
N7 C20 C21 123.4(5) . .
N7 C20 C19 117.0(5) . .
C21 C20 C19 119.6(5) . .
C22 C21 C20 118.5(6) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C23 C22 C21 119.3(6) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 119.0(6) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
N7 C24 C23 122.5(5) . .
N7 C24 C25 115.2(4) . .
C23 C24 C25 122.1(5) . .
O4 C25 C16 109.7(4) . .
O4 C25 C8 110.2(4) . .
C16 C25 C8 117.4(4) . .
O4 C25 C24 106.6(4) . .
C16 C25 C24 109.6(4) . .
C8 C25 C24 102.6(4) . .
C1 N1 C17 112.0(5) . .
C1 N1 C9 115.4(5) . .
C17 N1 C9 109.7(5) . .
C1 N1 H1 106.4 . .
C17 N1 H1 106.4 . .
C9 N1 H1 106.4 . .
C3 N2 C2 114.7(5) . .
C3 N2 Cu1 112.2(4) . .
C2 N2 Cu1 132.3(4) . .
C4 N3 C8 120.1(4) . .
C4 N3 Cu1 111.1(3) . .
C8 N3 Cu1 127.9(4) . .
C11 N4 C10 116.7(5) . .
C11 N4 Cu1 116.1(4) . .
C10 N4 Cu1 127.2(4) . .
C16 N5 C12 119.9(5) . .
C16 N5 Cu1 127.9(4) . .
C12 N5 Cu1 112.2(4) . .
C19 N6 C18 120.4(5) . .
C19 N6 H6A 119.8 . .
C18 N6 H6A 119.8 . .
C20 N7 C24 117.3(5) . .
N4 Cu1 N3 166.79(19) . .
N4 Cu1 N2 102.2(2) . .
N3 Cu1 N2 82.93(19) . .
N4 Cu1 N5 82.9(2) . .
N3 Cu1 N5 93.00(19) . .
N2 Cu1 N5 173.51(19) . .
Cu2 Cu2 Cl1 124.1(10) 2_755 2_755
Cu2 Cu2 Cl2 112.8(7) 2_755 2_755
Cl1 Cu2 Cl2 122.7(4) 2_755 2_755
Cu2 Cu2 Cl1 43.1(8) 2_755 .
Cl1 Cu2 Cl1 97.9(6) 2_755 .
Cl2 Cu2 Cl1 130.2(5) 2_755 .
Cu2 Cu2 Cl3 128.0(7) 2_755 .
Cl1 Cu2 Cl3 8.9(6) 2_755 .
Cl2 Cu2 Cl3 119.1(4) 2_755 .
Cl1 Cu2 Cl3 96.56(17) . .
Cu2 Cu2 Cl2 53.0(7) 2_755 .
Cl1 Cu2 Cl2 135.9(6) 2_755 .
Cl2 Cu2 Cl2 75.2(4) 2_755 .
Cl1 Cu2 Cl2 95.9(3) . .
Cl3 Cu2 Cl2 144.6(5) . .
Cu2 Cu2 Cl4 138.2(7) 2_755 .
Cl1 Cu2 Cl4 97.4(4) 2_755 .
Cl2 Cu2 Cl4 25.4(3) 2_755 .
Cl1 Cu2 Cl4 144.5(5) . .
Cl3 Cu2 Cl4 93.8(3) . .
Cl2 Cu2 Cl4 95.0(2) . .
Cu2 Cu2 Cl3 41.8(6) 2_755 2_755
Cl1 Cu2 Cl3 94.3(2) 2_755 2_755
Cl2 Cu2 Cl3 136.3(5) 2_755 2_755
Cl1 Cu2 Cl3 6.8(5) . 2_755
Cl3 Cu2 Cl3 93.8(5) . 2_755
Cl2 Cu2 Cl3 94.8(4) . 2_755
Cl4 Cu2 Cl3 151.2(5) . 2_755
Cu2 Cu2 Cl4 33.5(6) 2_755 2_755
Cl1 Cu2 Cl4 137.6(5) 2_755 2_755
Cl2 Cu2 Cl4 88.7(2) 2_755 2_755
Cl1 Cu2 Cl4 76.4(3) . 2_755
Cl3 Cu2 Cl4 145.9(4) . 2_755
Cl2 Cu2 Cl4 19.5(2) . 2_755
Cl4 Cu2 Cl4 111.4(3) . 2_755
Cl3 Cu2 Cl4 75.3(3) 2_755 2_755
Cl3 Cl1 Cu2 138(2) 2_755 2_755
Cl3 Cl1 Cu2 142(2) 2_755 .
Cu2 Cl1 Cu2 12.8(3) 2_755 .
Cl4 Cl2 Cu2 96.8(6) 2_755 2_755
Cl4 Cl2 Cu2 110.9(6) 2_755 .
Cu2 Cl2 Cu2 14.1(2) 2_755 .
Cl1 Cl3 Cu2 33.4(19) 2_755 .
Cl1 Cl3 Cu2 31(2) 2_755 2_755
Cu2 Cl3 Cu2 10.20(19) . 2_755
Cl2 Cl4 Cu2 57.9(4) 2_755 .
Cl2 Cl4 Cu2 49.6(4) 2_755 2_755
Cu2 Cl4 Cu2 8.28(16) . 2_755
C25 O4 H4 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.496(8) .
C1 C2 1.529(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.480(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.256(7) .
C3 N2 1.324(7) .
C3 C4 1.503(8) .
C4 N3 1.333(7) .
C4 C5 1.381(8) .
C5 C6 1.381(8) .
C5 H5 0.9500 .
C6 C7 1.371(8) .
C6 H6 0.9500 .
C7 C8 1.391(7) .
C7 H7 0.9500 .
C8 N3 1.343(7) .
C8 C25 1.536(8) .
C9 N1 1.506(7) .
C9 C10 1.526(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N4 1.465(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O2 1.250(7) .
C11 N4 1.325(8) .
C11 C12 1.489(8) .
C12 N5 1.365(7) .
C12 C13 1.380(8) .
C13 C14 1.399(9) .
C13 H13 0.9500 .
C14 C15 1.369(8) .
C14 H14 0.9500 .
C15 C16 1.396(8) .
C15 H15 0.9500 .
C16 N5 1.343(7) .
C16 C25 1.527(7) .
C17 N1 1.501(8) .
C17 C18 1.524(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 N6 1.462(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O3 1.236(7) .
C19 N6 1.358(7) .
C19 C20 1.499(8) .
C20 N7 1.347(7) .
C20 C21 1.384(8) .
C21 C22 1.381(9) .
C21 H21 0.9500 .
C22 C23 1.374(8) .
C22 H22 0.9500 .
C23 C24 1.396(8) .
C23 H23 0.9500 .
C24 N7 1.348(7) .
C24 C25 1.559(7) .
C25 O4 1.401(6) .
N1 H1 0.9300 .
N2 Cu1 1.973(5) .
N3 Cu1 1.962(4) .
N4 Cu1 1.947(4) .
N5 Cu1 1.985(5) .
N6 H6A 0.8800 .
Cu2 Cu2 0.592(9) 2_755
Cu2 Cl1 1.824(8) 2_755
Cu2 Cl2 1.935(7) 2_755
Cu2 Cl1 2.211(6) .
Cu2 Cl3 2.227(5) .
Cu2 Cl2 2.232(5) .
Cu2 Cl4 2.270(5) .
Cu2 Cl3 2.634(8) 2_755
Cu2 Cl4 2.739(7) 2_755
Cl1 Cl3 0.510(11) 2_755
Cl1 Cu2 1.824(7) 2_755
Cl2 Cl4 0.980(9) 2_755
Cl2 Cu2 1.935(7) 2_755
Cl3 Cl1 0.510(11) 2_755
Cl3 Cu2 2.634(8) 2_755
Cl4 Cl2 0.980(9) 2_755
Cl4 Cu2 2.739(7) 2_755
O4 H4 0.8400 .
