#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005340.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_7005340
loop_
_publ_author_name
'Afrati, Tereza'
'Zaleski, Curtis M.'
'Dendrinou-Samara, Catherine'
'Mezei, Gellert'
'Kampf, Jeff W.'
'Pecoraro, Vincent L.'
'Kessissoglou, Dimitris P.'
_publ_section_title
;
 Di-2-pyridyl ketone oxime in copper chemistry: di-, tri-, penta- and
 hexanuclear complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2658
_journal_page_last               2668
_journal_paper_doi               10.1039/b700902j
_journal_year                    2007
_chemical_formula_moiety
; C66 H50 Cl2 Cu6 N18 O8, 2(C24 H20 B),
4(C3 H7 N O), 2(C H4 0)
;
_chemical_formula_sum            'C128 H126 B2 Cl2 Cu6 N22 O14'
_chemical_formula_weight         2670.27
_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                 105.941(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.904(5)
_cell_length_b                   16.2272(19)
_cell_length_c                   20.398(2)
_cell_measurement_reflns_used    8872
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.81
_cell_volume                     12700(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-1K'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69494
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_correction_T_min  0.7484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. Acta Cryst. (1995) A51 33-38.
Sheldrick, G. SADABS (Version 2.10) Bruker/Siemens area
detector absorption and other corrections, University of
Gottingen, Germany 2003.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         14346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0494
_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)+(0.0955P)²+8.8884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                10526
_reflns_number_total             14346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700902j.txt
_cod_data_source_block           temp
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7005340
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
Cl1 Cl 0.50596(2) 0.19023(5) -0.06135(4) 0.03271(17) Uani 1 1 d . . .
Cu1 Cu 0.527244(9) 0.16454(2) 0.073022(19) 0.02981(11) Uani 1 1 d . . .
Cu2 Cu 0.534278(10) 0.35747(2) 0.040574(19) 0.02966(11) Uani 1 1 d . . .
Cu3 Cu 0.462871(10) 0.25575(2) -0.010184(19) 0.02894(11) Uani 1 1 d . . .
O1 O 0.57777(6) 0.29549(13) 0.07791(12) 0.0362(5) Uani 1 1 d . . .
O2 O 0.46290(5) 0.36272(13) -0.05180(11) 0.0293(5) Uani 1 1 d . . .
O3 O 0.48399(5) 0.10828(14) 0.07086(11) 0.0335(5) Uani 1 1 d . . .
O4 O 0.50629(6) 0.27536(14) 0.06989(10) 0.0303(5) Uani 1 1 d D . .
H4 H 0.5012(13) 0.277(3) 0.1129(13) 0.077(15) Uiso 1 1 d D . .
O5 O 0.41396(13) 0.2829(4) 0.1611(4) 0.143(2) Uani 1 1 d . . .
O6 O 0.20705(12) 0.3902(3) -0.0216(3) 0.1040(15) Uani 1 1 d . . .
N1 N 0.55732(7) 0.06610(17) 0.10164(13) 0.0314(6) Uani 1 1 d . . .
N2 N 0.57375(7) 0.21615(17) 0.08903(13) 0.0314(6) Uani 1 1 d . . .
N3 N 0.64346(10) 0.2427(2) 0.06013(19) 0.0467(10) Uani 0.55(4) 1 d P A 1
C9A C 0.64346(10) 0.2427(2) 0.06013(19) 0.0467(10) Uani 0.45(4) 1 d P A 2
H9AA H 0.6252 0.2534 0.0200 0.056 Uiso 0.45(4) 1 calc PR A 2
N4 N 0.55911(7) 0.43677(17) -0.00244(14) 0.0333(6) Uani 1 1 d . . .
N5 N 0.49484(6) 0.39489(15) -0.03633(13) 0.0275(5) Uani 1 1 d . . .
N7 N 0.41134(6) 0.25019(14) -0.03663(12) 0.0254(5) Uani 1 1 d . . .
N8 N 0.45678(7) 0.15279(16) 0.03621(13) 0.0305(6) Uani 1 1 d . . .
N9 N 0.43068(9) -0.0196(2) 0.05731(17) 0.0357(8) Uani 0.10(3) 1 d P B 1
C30A C 0.43068(9) -0.0196(2) 0.05731(17) 0.0357(8) Uani 0.90(3) 1 d P B 2
H30B H 0.4470 -0.0235 0.0312 0.043 Uiso 0.90(3) 1 calc PR B 2
N10 N 0.36109(14) 0.2438(3) 0.1631(3) 0.0935(15) Uani 1 1 d . . .
N11 N 0.21487(13) 0.4762(3) 0.0672(2) 0.0780(13) Uani 1 1 d . . .
C1 C 0.54654(9) -0.0111(2) 0.10817(17) 0.0364(7) Uani 1 1 d . . .
H1A H 0.5223 -0.0229 0.0936 0.044 Uiso 1 1 calc R . .
C2 C 0.56952(9) -0.0744(2) 0.13547(18) 0.0408(8) Uani 1 1 d . . .
H2A H 0.5612 -0.1286 0.1395 0.049 Uiso 1 1 calc R . .
C3 C 0.60477(10) -0.0568(2) 0.15670(19) 0.0447(9) Uani 1 1 d . . .
H3B H 0.6211 -0.0986 0.1766 0.054 Uiso 1 1 calc R . .
C4 C 0.61625(9) 0.0226(2) 0.14875(18) 0.0413(8) Uani 1 1 d . . .
H4A H 0.6404 0.0352 0.1625 0.050 Uiso 1 1 calc R . .
C5 C 0.59210(8) 0.0832(2) 0.12064(16) 0.0324(7) Uani 1 1 d . . .
C6 C 0.60067(8) 0.1681(2) 0.10797(16) 0.0319(7) Uani 1 1 d . A .
C7 C 0.63702(9) 0.1983(2) 0.11335(18) 0.0365(7) Uani 1 1 d . . .
C8 C 0.66147(8) 0.1794(2) 0.16941(19) 0.0442(9) Uani 1 1 d . A .
H8A H 0.6566 0.1474 0.2047 0.053 Uiso 1 1 calc R C 1
C9 C 0.69396(11) 0.2079(3) 0.1740(3) 0.0788(16) Uani 0.55(4) 1 d P A 1
H9B H 0.7120 0.1951 0.2139 0.095 Uiso 0.55(4) 1 calc PR A 1
N3A N 0.69396(11) 0.2079(3) 0.1740(3) 0.0788(16) Uani 0.45(4) 1 d P A 2
C10 C 0.70233(11) 0.2542(3) 0.1246(3) 0.0583(11) Uani 1 1 d . . .
H10A H 0.7254 0.2740 0.1309 0.070 Uiso 1 1 calc R A 1
C11 C 0.67693(11) 0.2713(2) 0.0663(2) 0.0507(10) Uani 1 1 d . A .
H11A H 0.6820 0.3022 0.0307 0.061 Uiso 1 1 calc R D 1
C12 C 0.59313(9) 0.4541(2) 0.01731(19) 0.0430(9) Uani 1 1 d . . .
H12A H 0.6080 0.4223 0.0526 0.052 Uiso 1 1 calc R . .
C13 C 0.60749(10) 0.5180(3) -0.0125(2) 0.0519(11) Uani 1 1 d . . .
H13A H 0.6318 0.5292 0.0024 0.062 Uiso 1 1 calc R . .
C14 C 0.58598(10) 0.5643(3) -0.0634(2) 0.0483(10) Uani 1 1 d . . .
H14A H 0.5952 0.6086 -0.0834 0.058 Uiso 1 1 calc R . .
C15 C 0.55069(10) 0.5457(2) -0.08527(18) 0.0412(8) Uani 1 1 d . . .
H15A H 0.5356 0.5764 -0.1211 0.049 Uiso 1 1 calc R . .
C16 C 0.53778(9) 0.4814(2) -0.05391(16) 0.0334(7) Uani 1 1 d . . .
C17 C 0.50138(8) 0.45433(18) -0.07340(15) 0.0280(6) Uani 1 1 d . . .
C23 C 0.38923(8) 0.30561(18) -0.07546(15) 0.0286(6) Uani 1 1 d . . .
H23A H 0.3985 0.3483 -0.0972 0.034 Uiso 1 1 calc R . .
C24 C 0.35378(8) 0.3021(2) -0.08445(16) 0.0335(7) Uani 1 1 d . . .
H24A H 0.3387 0.3421 -0.1114 0.040 Uiso 1 1 calc R . .
C25 C 0.34059(9) 0.2390(2) -0.05328(18) 0.0371(7) Uani 1 1 d . . .
H25A H 0.3162 0.2352 -0.0587 0.045 Uiso 1 1 calc R . .
C26 C 0.36296(8) 0.1812(2) -0.01415(16) 0.0326(7) Uani 1 1 d . . .
H26A H 0.3541 0.1372 0.0069 0.039 Uiso 1 1 calc R . .
C27 C 0.39857(8) 0.18864(18) -0.00612(15) 0.0272(6) Uani 1 1 d . . .
C28 C 0.42514(8) 0.13089(18) 0.03396(16) 0.0280(6) Uani 1 1 d . B .
C29 C 0.41642(8) 0.05562(18) 0.06652(15) 0.0283(6) Uani 1 1 d . . .
C30 C 0.39399(7) 0.06474(17) 0.10455(14) 0.0331(7) Uani 0.10(3) 1 d P B 1
H30A H 0.3846 0.1171 0.1107 0.040 Uiso 0.10(3) 1 calc PR B 1
N9A N 0.39399(7) 0.06474(17) 0.10455(14) 0.0331(7) Uani 0.90(3) 1 d P B 2
C31 C 0.38542(9) -0.0032(2) 0.1334(2) 0.0456(9) Uani 1 1 d . . .
H31A H 0.3698 0.0023 0.1608 0.055 Uiso 1 1 calc R B 1
C32 C 0.39793(9) -0.0804(2) 0.1257(2) 0.0479(10) Uani 1 1 d . B .
H32A H 0.3909 -0.1269 0.1469 0.057 Uiso 1 1 calc R . .
C33 C 0.42092(10) -0.0889(2) 0.0866(2) 0.0454(9) Uani 1 1 d . . .
H33A H 0.4299 -0.1416 0.0799 0.054 Uiso 1 1 calc R B 1
C34 C 0.12355(8) 0.19485(18) 0.31803(15) 0.0278(6) Uani 1 1 d . . .
C35 C 0.10981(8) 0.18417(17) 0.37401(15) 0.0276(6) Uani 1 1 d . . .
H35A H 0.1246 0.1635 0.4154 0.033 Uiso 1 1 calc R . .
C36 C 0.07542(8) 0.20268(18) 0.37122(16) 0.0293(6) Uani 1 1 d . . .
H36A H 0.0673 0.1945 0.4104 0.035 Uiso 1 1 calc R . .
C37 C 0.05286(8) 0.23295(17) 0.31183(16) 0.0294(6) Uani 1 1 d . . .
H37A H 0.0294 0.2460 0.3098 0.035 Uiso 1 1 calc R . .
C38 C 0.06552(8) 0.24377(17) 0.25525(16) 0.0300(6) Uani 1 1 d . . .
H38A H 0.0505 0.2638 0.2138 0.036 Uiso 1 1 calc R . .
C39 C 0.09985(8) 0.22548(18) 0.25903(15) 0.0289(6) Uani 1 1 d . . .
H39A H 0.1078 0.2341 0.2197 0.035 Uiso 1 1 calc R . .
C40 C 0.18710(8) 0.13755(19) 0.39207(16) 0.0309(7) Uani 1 1 d . . .
C41 C 0.17686(9) 0.0619(2) 0.41320(18) 0.0358(7) Uani 1 1 d . . .
H41A H 0.1560 0.0373 0.3864 0.043 Uiso 1 1 calc R . .
C42 C 0.19578(9) 0.0207(2) 0.47163(19) 0.0399(8) Uani 1 1 d . . .
H42A H 0.1877 -0.0304 0.4841 0.048 Uiso 1 1 calc R . .
C43 C 0.22664(9) 0.0550(2) 0.51162(18) 0.0398(8) Uani 1 1 d . . .
H43A H 0.2397 0.0278 0.5517 0.048 Uiso 1 1 calc R . .
C44 C 0.23788(9) 0.1288(2) 0.49208(17) 0.0367(7) Uani 1 1 d . . .
H44A H 0.2589 0.1527 0.5189 0.044 Uiso 1 1 calc R . .
C45 C 0.21851(8) 0.1689(2) 0.43299(16) 0.0333(7) Uani 1 1 d . . .
H45A H 0.2271 0.2194 0.4203 0.040 Uiso 1 1 calc R . .
C46 C 0.16813(9) 0.1130(2) 0.26177(16) 0.0334(7) Uani 1 1 d . . .
C47 C 0.14126(10) 0.0601(2) 0.22820(17) 0.0379(7) Uani 1 1 d . . .
H47A H 0.1189 0.0672 0.2353 0.045 Uiso 1 1 calc R . .
C48 C 0.14576(12) -0.0024(2) 0.1850(2) 0.0518(10) Uani 1 1 d . . .
H48A H 0.1268 -0.0377 0.1643 0.062 Uiso 1 1 calc R . .
C49 C 0.17740(12) -0.0137(3) 0.1717(2) 0.0574(11) Uani 1 1 d . . .
H49A H 0.1802 -0.0553 0.1409 0.069 Uiso 1 1 calc R . .
C50 C 0.20481(11) 0.0359(3) 0.20358(19) 0.0501(10) Uani 1 1 d . . .
H50A H 0.2269 0.0281 0.1955 0.060 Uiso 1 1 calc R . .
C51 C 0.20023(10) 0.0978(3) 0.24791(18) 0.0441(9) Uani 1 1 d . . .
H51A H 0.2197 0.1312 0.2697 0.053 Uiso 1 1 calc R . .
C52 C 0.17943(8) 0.27146(19) 0.30740(16) 0.0298(6) Uani 1 1 d . . .
C53 C 0.18214(8) 0.3346(2) 0.35529(17) 0.0334(7) Uani 1 1 d . . .
H53A H 0.1767 0.3224 0.3968 0.040 Uiso 1 1 calc R . .
C54 C 0.19239(9) 0.4144(2) 0.34506(19) 0.0392(8) Uani 1 1 d . . .
H54A H 0.1944 0.4550 0.3795 0.047 Uiso 1 1 calc R . .
C55 C 0.19970(10) 0.4346(2) 0.2841(2) 0.0455(9) Uani 1 1 d . . .
H55A H 0.2065 0.4890 0.2763 0.055 Uiso 1 1 calc R . .
C56 C 0.19695(11) 0.3745(3) 0.2354(2) 0.0502(10) Uani 1 1 d . . .
H56A H 0.2018 0.3875 0.1935 0.060 Uiso 1 1 calc R . .
C57 C 0.18703(9) 0.2943(2) 0.24712(18) 0.0400(8) Uani 1 1 d . . .
H57A H 0.1854 0.2539 0.2127 0.048 Uiso 1 1 calc R . .
C58 C 0.3392(2) 0.1742(5) 0.1744(5) 0.137(3) Uani 1 1 d . . .
H58A H 0.3250 0.1537 0.1304 0.206 Uiso 1 1 calc R . .
H58B H 0.3240 0.1930 0.2018 0.206 Uiso 1 1 calc R . .
H58C H 0.3543 0.1297 0.1986 0.206 Uiso 1 1 calc R . .
C59 C 0.3422(2) 0.3141(5) 0.1275(5) 0.138(3) Uani 1 1 d . . .
H59A H 0.3323 0.3456 0.1587 0.207 Uiso 1 1 calc R . .
H59B H 0.3234 0.2950 0.0887 0.207 Uiso 1 1 calc R . .
H59C H 0.3582 0.3493 0.1111 0.207 Uiso 1 1 calc R . .
C60 C 0.39650(18) 0.2368(3) 0.1720(3) 0.0812(17) Uani 1 1 d . . .
H60A H 0.4068 0.1858 0.1896 0.097 Uiso 1 1 calc R . .
C61 C 0.2378(2) 0.5026(5) 0.1323(3) 0.123(3) Uani 1 1 d . . .
H61A H 0.2576 0.4645 0.1463 0.184 Uiso 1 1 calc R . .
H61B H 0.2249 0.5029 0.1668 0.184 Uiso 1 1 calc R . .
H61C H 0.2465 0.5582 0.1277 0.184 Uiso 1 1 calc R . .
C62 C 0.18447(14) 0.5265(3) 0.0357(3) 0.0691(13) Uani 1 1 d . . .
H62A H 0.1707 0.4995 -0.0060 0.104 Uiso 1 1 calc R . .
H62B H 0.1921 0.5808 0.0244 0.104 Uiso 1 1 calc R . .
H62C H 0.1702 0.5330 0.0675 0.104 Uiso 1 1 calc R . .
C63 C 0.22415(17) 0.4120(4) 0.0347(4) 0.0870(18) Uani 1 1 d . . .
H63A H 0.2448 0.3825 0.0564 0.104 Uiso 1 1 calc R . .
B1 B 0.16468(9) 0.1798(2) 0.31989(18) 0.0291(7) Uani 1 1 d . . .
C18 C 0.47617(8) 0.48656(18) -0.13577(15) 0.0283(6) Uani 1 1 d . . .
C19 C 0.46874(10) 0.4402(2) -0.19483(16) 0.0390(8) Uani 1 1 d . . .
H19A H 0.4788 0.3871 -0.1949 0.047 Uiso 1 1 calc R . .
C20 C 0.44644(11) 0.4719(2) -0.25383(17) 0.0442(9) Uani 1 1 d . . .
H20A H 0.4409 0.4410 -0.2950 0.053 Uiso 1 1 calc R . .
C21 C 0.43255(10) 0.5486(2) -0.25158(17) 0.0392(8) Uani 1 1 d . . .
H21A H 0.4174 0.5722 -0.2914 0.047 Uiso 1 1 calc R . .
C22 C 0.44074(9) 0.5910(2) -0.19082(17) 0.0383(8) Uani 1 1 d . . .
H22A H 0.4307 0.6440 -0.1898 0.046 Uiso 1 1 calc R . .
N6 N 0.46217(7) 0.56126(17) -0.13288(13) 0.0323(6) 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 0.0033 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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
Cu3 Cl1 Cu1 72.36(2) . . ?
O3 Cu1 O4 93.53(9) . . ?
O3 Cu1 N2 171.69(10) . . ?
O4 Cu1 N2 89.40(10) . . ?
O3 Cu1 N1 95.16(10) . . ?
O4 Cu1 N1 163.11(10) . . ?
N2 Cu1 N1 80.13(11) . . ?
O3 Cu1 Cl1 91.15(7) . . ?
O4 Cu1 Cl1 79.18(6) . . ?
N2 Cu1 Cl1 97.05(8) . . ?
N1 Cu1 Cl1 115.04(8) . . ?
O3 Cu1 Cu3 66.89(6) . . ?
O4 Cu1 Cu3 41.87(6) . . ?
N2 Cu1 Cu3 119.69(8) . . ?
N1 Cu1 Cu3 154.61(8) . . ?
Cl1 Cu1 Cu3 50.968(19) . . ?
O4 Cu2 O1 92.92(9) . . ?
O4 Cu2 N4 171.94(10) . . ?
O1 Cu2 N4 90.47(11) . . ?
O4 Cu2 N5 93.16(10) . . ?
O1 Cu2 N5 152.13(10) . . ?
N4 Cu2 N5 80.51(11) . . ?
O4 Cu2 N6 93.07(9) . 5_665 ?
O1 Cu2 N6 97.37(10) . 5_665 ?
N4 Cu2 N6 93.76(10) . 5_665 ?
N5 Cu2 N6 109.42(10) . 5_665 ?
O2 Cu3 N8 171.48(10) . . ?
O2 Cu3 N7 92.70(9) . . ?
N8 Cu3 N7 80.57(10) . . ?
O2 Cu3 O4 96.21(9) . . ?
N8 Cu3 O4 86.42(10) . . ?
N7 Cu3 O4 144.12(9) . . ?
O2 Cu3 Cl1 96.66(7) . . ?
N8 Cu3 Cl1 91.71(8) . . ?
N7 Cu3 Cl1 130.82(7) . . ?
O4 Cu3 Cl1 82.54(6) . . ?
O2 Cu3 Cu1 125.40(6) . . ?
N8 Cu3 Cu1 61.05(7) . . ?
N7 Cu3 Cu1 141.61(7) . . ?
O4 Cu3 Cu1 39.98(6) . . ?
Cl1 Cu3 Cu1 56.67(2) . . ?
N2 O1 Cu2 115.30(18) . . ?
N5 O2 Cu3 111.33(17) . . ?
N8 O3 Cu1 110.27(17) . . ?
Cu2 O4 Cu1 111.19(10) . . ?
Cu2 O4 Cu3 107.05(10) . . ?
Cu1 O4 Cu3 98.15(10) . . ?
C1 N1 C5 119.4(3) . . ?
C1 N1 Cu1 126.5(2) . . ?
C5 N1 Cu1 113.9(2) . . ?
C6 N2 O1 120.4(3) . . ?
C6 N2 Cu1 117.2(2) . . ?
O1 N2 Cu1 122.35(19) . . ?
C7 N3 C11 119.0(4) . . ?
C12 N4 C16 119.2(3) . . ?
C12 N4 Cu2 126.7(3) . . ?
C16 N4 Cu2 113.9(2) . . ?
C17 N5 O2 119.1(3) . . ?
C17 N5 Cu2 116.4(2) . . ?
O2 N5 Cu2 124.45(19) . . ?
C27 N7 C23 119.6(3) . . ?
C27 N7 Cu3 113.83(19) . . ?
C23 N7 Cu3 126.2(2) . . ?
C28 N8 O3 120.8(3) . . ?
C28 N8 Cu3 117.5(2) . . ?
O3 N8 Cu3 121.65(19) . . ?
C33 N9 C29 119.1(3) . . ?
C60 N10 C59 120.3(6) . . ?
C60 N10 C58 122.8(6) . . ?
C59 N10 C58 115.5(7) . . ?
C63 N11 C61 119.3(6) . . ?
C63 N11 C62 121.8(5) . . ?
C61 N11 C62 118.4(5) . . ?
N1 C1 C2 122.4(3) . . ?
C3 C2 C1 118.4(3) . . ?
C2 C3 C4 119.6(3) . . ?
C5 C4 C3 119.4(3) . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 C6 114.3(3) . . ?
C4 C5 C6 124.9(3) . . ?
N2 C6 C5 113.9(3) . . ?
N2 C6 C7 121.9(3) . . ?
C5 C6 C7 124.2(3) . . ?
C8 C7 N3 123.2(3) . . ?
C8 C7 C6 117.1(3) . . ?
N3 C7 C6 119.6(3) . . ?
C7 C8 C9 116.5(4) . . ?
C8 C9 C10 123.9(4) . . ?
C11 C10 C9 118.7(4) . . ?
C10 C11 N3 118.6(4) . . ?
N4 C12 C13 121.9(4) . . ?
C14 C13 C12 119.1(4) . . ?
C13 C14 C15 119.5(4) . . ?
C14 C15 C16 119.0(4) . . ?
N4 C16 C15 121.3(3) . . ?
N4 C16 C17 114.4(3) . . ?
C15 C16 C17 124.3(3) . . ?
N5 C17 C16 114.1(3) . . ?
N5 C17 C18 124.4(3) . . ?
C16 C17 C18 121.0(3) . . ?
N7 C23 C24 122.1(3) . . ?
C23 C24 C25 118.4(3) . . ?
C24 C25 C26 120.0(3) . . ?
C25 C26 C27 119.0(3) . . ?
N7 C27 C26 120.9(3) . . ?
N7 C27 C28 114.8(3) . . ?
C26 C27 C28 124.3(3) . . ?
N8 C28 C29 123.8(3) . . ?
N8 C28 C27 112.8(3) . . ?
C29 C28 C27 123.4(3) . . ?
C30 C29 N9 122.7(3) . . ?
C30 C29 C28 116.4(3) . . ?
N9 C29 C28 120.8(3) . . ?
C31 C30 C29 117.0(3) . . ?
C30 C31 C32 123.8(3) . . ?
C31 C32 C33 118.6(3) . . ?
C32 C33 N9 118.7(3) . . ?
C39 C34 C35 114.8(3) . . ?
C39 C34 B1 120.3(3) . . ?
C35 C34 B1 124.8(3) . . ?
C36 C35 C34 122.7(3) . . ?
C37 C36 C35 120.6(3) . . ?
C36 C37 C38 118.2(3) . . ?
C39 C38 C37 120.4(3) . . ?
C38 C39 C34 123.3(3) . . ?
C45 C40 C41 115.2(3) . . ?
C45 C40 B1 124.0(3) . . ?
C41 C40 B1 120.5(3) . . ?
C42 C41 C40 123.3(3) . . ?
C43 C42 C41 119.6(3) . . ?
C44 C43 C42 118.9(3) . . ?
C43 C44 C45 120.5(3) . . ?
C40 C45 C44 122.5(3) . . ?
C47 C46 C51 114.4(3) . . ?
C47 C46 B1 123.7(3) . . ?
C51 C46 B1 121.5(3) . . ?
C48 C47 C46 123.0(3) . . ?
C49 C48 C47 120.6(4) . . ?
C50 C49 C48 119.1(4) . . ?
C49 C50 C51 120.0(4) . . ?
C50 C51 C46 122.9(4) . . ?
C57 C52 C53 115.2(3) . . ?
C57 C52 B1 123.4(3) . . ?
C53 C52 B1 121.1(3) . . ?
C54 C53 C52 123.1(3) . . ?
C53 C54 C55 119.7(3) . . ?
C56 C55 C54 119.0(3) . . ?
C55 C56 C57 120.3(3) . . ?
C52 C57 C56 122.6(3) . . ?
O5 C60 N10 127.5(7) . . ?
O6 C63 N11 122.2(7) . . ?
C46 B1 C52 112.4(3) . . ?
C46 B1 C40 103.8(2) . . ?
C52 B1 C40 112.7(3) . . ?
C46 B1 C34 111.2(3) . . ?
C52 B1 C34 105.0(2) . . ?
C40 B1 C34 112.0(3) . . ?
N6 C18 C19 122.5(3) . . ?
N6 C18 C17 118.2(3) . . ?
C19 C18 C17 119.2(3) . . ?
C18 C19 C20 119.2(3) . . ?
C21 C20 C19 118.6(3) . . ?
C20 C21 C22 119.2(3) . . ?
N6 C22 C21 123.2(3) . . ?
C18 N6 C22 117.2(3) . . ?
C18 N6 Cu2 128.9(2) . 5_665 ?
C22 N6 Cu2 113.6(2) . 5_665 ?
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
Cl1 Cu3 2.4824(9) . ?
Cl1 Cu1 2.6700(9) . ?
Cu1 O3 1.942(2) . ?
Cu1 O4 1.977(2) . ?
Cu1 N2 1.980(3) . ?
Cu1 N1 1.987(3) . ?
Cu1 Cu3 3.0455(6) . ?
Cu2 O4 1.936(2) . ?
Cu2 O1 1.969(2) . ?
Cu2 N4 1.971(3) . ?
Cu2 N5 1.988(3) . ?
Cu2 N6 2.271(3) 5_665 ?
Cu3 O2 1.932(2) . ?
Cu3 N8 1.968(3) . ?
Cu3 N7 1.979(3) . ?
Cu3 O4 2.053(2) . ?
O1 N2 1.325(4) . ?
O2 N5 1.332(3) . ?
O3 N8 1.333(3) . ?
O5 C60 1.085(7) . ?
O6 C63 1.216(7) . ?
N1 C1 1.344(4) . ?
N1 C5 1.363(4) . ?
N2 C6 1.298(4) . ?
N3 C7 1.385(5) . ?
N3 C11 1.386(5) . ?
N4 C12 1.335(4) . ?
N4 C16 1.364(4) . ?
N5 C17 1.296(4) . ?
N7 C27 1.349(4) . ?
N7 C23 1.353(4) . ?
N8 C28 1.300(4) . ?
N9 C33 1.379(5) . ?
N9 C29 1.381(4) . ?
N10 C60 1.379(8) . ?
N10 C59 1.447(8) . ?
N10 C58 1.484(8) . ?
N11 C63 1.339(7) . ?
N11 C61 1.456(7) . ?
N11 C62 1.457(7) . ?
C1 C2 1.387(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.392(5) . ?
C4 C5 1.386(5) . ?
C5 C6 1.459(5) . ?
C6 C7 1.506(5) . ?
C7 C8 1.319(5) . ?
C8 C9 1.355(6) . ?
C9 C10 1.369(7) . ?
C10 C11 1.362(6) . ?
C12 C13 1.401(6) . ?
C13 C14 1.375(6) . ?
C14 C15 1.388(5) . ?
C15 C16 1.395(5) . ?
C16 C17 1.464(4) . ?
C17 C18 1.484(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.384(5) . ?
C25 C26 1.386(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.482(4) . ?
C28 C29 1.477(4) . ?
C29 C30 1.344(4) . ?
C30 C31 1.337(4) . ?
C31 C32 1.373(6) . ?
C32 C33 1.379(6) . ?
C34 C39 1.402(4) . ?
C34 C35 1.407(4) . ?
C34 B1 1.650(5) . ?
C35 C36 1.390(4) . ?
C36 C37 1.386(4) . ?
C37 C38 1.392(5) . ?
C38 C39 1.383(4) . ?
C40 C45 1.397(4) . ?
C40 C41 1.399(5) . ?
C40 B1 1.648(5) . ?
C41 C42 1.393(5) . ?
C42 C43 1.392(5) . ?
C43 C44 1.376(5) . ?
C44 C45 1.401(5) . ?
C46 C47 1.397(5) . ?
C46 C51 1.407(5) . ?
C46 B1 1.640(5) . ?
C47 C48 1.387(5) . ?
C48 C49 1.374(6) . ?
C49 C50 1.369(6) . ?
C50 C51 1.397(5) . ?
C52 C57 1.395(5) . ?
C52 C53 1.400(4) . ?
C52 B1 1.645(5) . ?
C53 C54 1.391(5) . ?
C54 C55 1.392(5) . ?
C55 C56 1.375(6) . ?
C56 C57 1.400(5) . ?
C18 N6 1.343(4) . ?
C18 C19 1.382(4) . ?
C19 C20 1.385(5) . ?
C20 C21 1.368(5) . ?
C21 C22 1.377(5) . ?
C22 N6 1.344(4) . ?
N6 Cu2 2.271(3) 5_665 ?
