#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003358.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_7003358
loop_
_publ_author_name
'Paital, Alok Ranjan'
'Bertolasi, Valerio'
'Aromí, Guillem'
'Ribas-Ariño, Jordi'
'Ray, Debashis'
_publ_section_title
;
 A novel [CuII4] cluster from the assembly of two [CuII2L]+ units by a
 central µ4-1,1,2,2 perchlorate ligand
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              861
_journal_page_last               864
_journal_paper_doi               10.1039/b715768a
_journal_year                    2008
_chemical_formula_moiety         'C54 H54 Cl Cu4 N8 O10, Cl O4, 4(H2 O)'
_chemical_formula_sum            'C54 H62 Cl2 Cu4 N8 O18'
_chemical_formula_weight         1436.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8646(2)
_cell_length_b                   18.8646(2)
_cell_length_c                   33.0288(3)
_cell_measurement_reflns_used    39214
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      3.27
_cell_volume                     11754.1(2)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995), Platon (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39214
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SORTAV (R.H. Blessing, Acta Crystallogr., 1995, A51, 33)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.405(10)
_refine_ls_extinction_coef       0.00109(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0454
_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)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                10375
_reflns_number_total             14009
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b715768a.txt
_cod_data_source_block           drcu4clo4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      'P 41212'
_cod_database_code               7003358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
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 0.69677(2) 0.16719(2) 0.424375(15) 0.03985(12) Uani 1 1 d . . .
Cu2 Cu 0.69876(2) 0.33483(3) 0.414753(16) 0.04333(13) Uani 1 1 d . . .
O1A O 0.79022(15) 0.13428(15) 0.41352(11) 0.0593(9) Uani 1 1 d . . .
C1A C 0.8147(2) 0.0692(2) 0.41587(14) 0.0467(10) Uani 1 1 d . . .
C2A C 0.8857(2) 0.0562(2) 0.40554(17) 0.0618(13) Uani 1 1 d . . .
H2A H 0.9143 0.0938 0.3975 0.074 Uiso 1 1 calc R . .
C3A C 0.9139(3) -0.0109(3) 0.40708(16) 0.0637(13) Uani 1 1 d . . .
H3A H 0.9613 -0.0178 0.4006 0.076 Uiso 1 1 calc R . .
C4A C 0.8724(3) -0.0691(2) 0.41825(16) 0.0637(13) Uani 1 1 d . . .
H4A H 0.8916 -0.1145 0.4192 0.076 Uiso 1 1 calc R . .
C5A C 0.8032(3) -0.0575(2) 0.42766(13) 0.0547(11) Uani 1 1 d . . .
H5A H 0.7752 -0.0962 0.4347 0.066 Uiso 1 1 calc R . .
C6A C 0.7724(2) 0.0095(2) 0.42718(12) 0.0456(10) Uani 1 1 d . . .
C7A C 0.6989(2) 0.0155(2) 0.43766(12) 0.0446(9) Uani 1 1 d . . .
H7A H 0.6746 -0.0264 0.4429 0.054 Uiso 1 1 calc R . .
N1A N 0.66355(18) 0.07324(19) 0.44051(10) 0.0450(8) Uani 1 1 d . . .
C8A C 0.5880(2) 0.0711(2) 0.45059(15) 0.0559(12) Uani 1 1 d . . .
H8A1 H 0.5812 0.0806 0.4792 0.067 Uiso 1 1 calc R . .
H8A2 H 0.5686 0.0247 0.4445 0.067 Uiso 1 1 calc R . .
C9A C 0.5516(2) 0.1273(2) 0.42540(15) 0.0509(11) Uani 1 1 d . . .
H9A1 H 0.5526 0.1141 0.3970 0.061 Uiso 1 1 calc R . .
H9A2 H 0.5025 0.1321 0.4337 0.061 Uiso 1 1 calc R . .
N2A N 0.58941(16) 0.19504(18) 0.43142(10) 0.0415(8) Uani 1 1 d . . .
C10A C 0.5734(2) 0.2261(2) 0.47211(13) 0.0513(11) Uani 1 1 d . . .
H10A H 0.6082 0.2109 0.4919 0.062 Uiso 1 1 calc R . .
H10B H 0.5267 0.2116 0.4812 0.062 Uiso 1 1 calc R . .
C11A C 0.5764(2) 0.3061(2) 0.46645(12) 0.0506(11) Uani 1 1 d . . .
H11A H 0.5314 0.3277 0.4735 0.061 Uiso 1 1 calc R . .
H11B H 0.6133 0.3267 0.4831 0.061 Uiso 1 1 calc R . .
N3A N 0.59243(16) 0.31640(18) 0.42231(10) 0.0427(8) Uani 1 1 d . . .
C12A C 0.56484(19) 0.2508(2) 0.40259(12) 0.0415(9) Uani 1 1 d . . .
H12A H 0.5129 0.2520 0.4024 0.050 Uiso 1 1 calc R . .
C13A C 0.5914(2) 0.2409(2) 0.36026(12) 0.0392(9) Uani 1 1 d . . .
C14A C 0.5436(2) 0.2349(2) 0.32811(13) 0.0478(10) Uani 1 1 d . . .
H14A H 0.4952 0.2379 0.3330 0.057 Uiso 1 1 calc R . .
C15A C 0.5680(3) 0.2245(2) 0.28917(13) 0.0555(12) Uani 1 1 d . . .
H15A H 0.5365 0.2199 0.2677 0.067 Uiso 1 1 calc R . .
C16A C 0.6407(3) 0.2211(2) 0.28282(14) 0.0584(12) Uani 1 1 d . . .
H16A H 0.6574 0.2137 0.2567 0.070 Uiso 1 1 calc R . .
C17A C 0.6886(2) 0.2282(2) 0.31378(12) 0.0450(9) Uani 1 1 d . . .
H17A H 0.7369 0.2264 0.3085 0.054 Uiso 1 1 calc R . .
C18A C 0.6644(2) 0.23812(18) 0.35306(11) 0.0349(8) Uani 1 1 d . . .
O2A O 0.71033(13) 0.24529(13) 0.38387(8) 0.0377(6) Uani 1 1 d . . .
C19A C 0.5577(2) 0.3796(2) 0.40545(15) 0.0526(11) Uani 1 1 d . . .
H19A H 0.5077 0.3795 0.4123 0.063 Uiso 1 1 calc R . .
H19B H 0.5622 0.3799 0.3762 0.063 Uiso 1 1 calc R . .
C20A C 0.5942(2) 0.4458(2) 0.42361(16) 0.0603(13) Uani 1 1 d . . .
H20A H 0.5824 0.4875 0.4078 0.072 Uiso 1 1 calc R . .
H20B H 0.5782 0.4533 0.4512 0.072 Uiso 1 1 calc R . .
N4A N 0.67110(19) 0.43376(18) 0.42290(11) 0.0479(8) Uani 1 1 d . . .
O3A O 0.79597(15) 0.35888(16) 0.40984(11) 0.0574(8) Uani 1 1 d . . .
C21A C 0.8260(2) 0.4174(2) 0.42242(14) 0.0484(10) Uani 1 1 d . . .
C22A C 0.8982(2) 0.4178(3) 0.43123(15) 0.0594(13) Uani 1 1 d . . .
H22A H 0.9238 0.3760 0.4284 0.071 Uiso 1 1 calc R . .
C23A C 0.9334(3) 0.4784(3) 0.44415(16) 0.0690(15) Uani 1 1 d . . .
H23A H 0.9814 0.4762 0.4506 0.083 Uiso 1 1 calc R . .
C24A C 0.8971(3) 0.5423(3) 0.44747(17) 0.0738(16) Uani 1 1 d . . .
H24A H 0.9207 0.5836 0.4549 0.089 Uiso 1 1 calc R . .
C25A C 0.8262(3) 0.5432(2) 0.43962(15) 0.0634(13) Uani 1 1 d . . .
H25A H 0.8018 0.5859 0.4418 0.076 Uiso 1 1 calc R . .
C26A C 0.7888(2) 0.4818(2) 0.42835(13) 0.0472(10) Uani 1 1 d . . .
C27A C 0.7122(3) 0.4866(2) 0.42531(14) 0.0529(11) Uani 1 1 d . . .
H27A H 0.6920 0.5315 0.4251 0.064 Uiso 1 1 calc R . .
Cu3 Cu 0.86062(2) 0.32053(2) 0.583566(16) 0.04182(13) Uani 1 1 d . . .
Cu4 Cu 0.69257(2) 0.32482(2) 0.578462(15) 0.03924(12) Uani 1 1 d . . .
O1B O 0.88628(15) 0.22320(16) 0.58751(11) 0.0595(9) Uani 1 1 d . . .
C1B C 0.9477(2) 0.1956(2) 0.57607(15) 0.0536(11) Uani 1 1 d . . .
C2B C 0.9512(3) 0.1230(3) 0.5676(2) 0.0797(18) Uani 1 1 d . . .
H2B H 0.9107 0.0953 0.5698 0.096 Uiso 1 1 calc R . .
C3B C 1.0153(4) 0.0919(3) 0.5557(2) 0.098(2) Uani 1 1 d . . .
H3B H 1.0161 0.0444 0.5483 0.118 Uiso 1 1 calc R . .
C4B C 1.0786(3) 0.1315(4) 0.55492(19) 0.0857(19) Uani 1 1 d . . .
H4B H 1.1220 0.1099 0.5497 0.103 Uiso 1 1 calc R . .
C5B C 1.0739(3) 0.2002(3) 0.56181(16) 0.0744(17) Uani 1 1 d . . .
H5B H 1.1153 0.2269 0.5600 0.089 Uiso 1 1 calc R . .
C6B C 1.0108(2) 0.2363(3) 0.57175(14) 0.0520(12) Uani 1 1 d . . .
C7B C 1.0121(2) 0.3099(3) 0.57380(13) 0.0521(11) Uani 1 1 d . . .
H7B H 1.0565 0.3315 0.5737 0.062 Uiso 1 1 calc R . .
N1B N 0.95832(17) 0.35070(19) 0.57580(11) 0.0491(9) Uani 1 1 d . . .
C8B C 0.9682(2) 0.4283(3) 0.57486(16) 0.0621(13) Uani 1 1 d . . .
H8B1 H 0.9726 0.4445 0.5471 0.075 Uiso 1 1 calc R . .
H8B2 H 1.0112 0.4411 0.5893 0.075 Uiso 1 1 calc R . .
C9B C 0.9050(2) 0.4622(2) 0.59463(14) 0.0521(11) Uani 1 1 d . . .
H9B1 H 0.9071 0.4556 0.6237 0.063 Uiso 1 1 calc R . .
H9B2 H 0.9046 0.5127 0.5891 0.063 Uiso 1 1 calc R . .
N2B N 0.83943(16) 0.42874(16) 0.57811(9) 0.0380(7) Uani 1 1 d . . .
C10B C 0.8265(2) 0.4474(2) 0.53510(12) 0.0494(10) Uani 1 1 d . . .
H10C H 0.8479 0.4127 0.5172 0.059 Uiso 1 1 calc R . .
H10D H 0.8461 0.4937 0.5289 0.059 Uiso 1 1 calc R . .
C11B C 0.7465(2) 0.4478(2) 0.53024(12) 0.0490(10) Uani 1 1 d . . .
H11C H 0.7301 0.4938 0.5211 0.059 Uiso 1 1 calc R . .
H11D H 0.7316 0.4121 0.5109 0.059 Uiso 1 1 calc R . .
N3B N 0.71794(17) 0.43133(16) 0.57199(10) 0.0387(7) Uani 1 1 d . . .
C12B C 0.7753(2) 0.45477(19) 0.59945(11) 0.0373(8) Uani 1 1 d . . .
H12B H 0.7763 0.5067 0.5999 0.045 Uiso 1 1 calc R . .
C13B C 0.7678(2) 0.4280(2) 0.64191(12) 0.0377(8) Uani 1 1 d . . .
C14B C 0.7590(2) 0.4742(2) 0.67449(13) 0.0472(10) Uani 1 1 d . . .
H14B H 0.7582 0.5229 0.6701 0.057 Uiso 1 1 calc R . .
C15B C 0.7516(3) 0.4481(3) 0.71301(14) 0.0600(13) Uani 1 1 d . . .
H15B H 0.7456 0.4790 0.7347 0.072 Uiso 1 1 calc R . .
C16B C 0.7529(3) 0.3770(3) 0.71946(14) 0.0628(13) Uani 1 1 d . . .
H16B H 0.7478 0.3599 0.7457 0.075 Uiso 1 1 calc R . .
C17B C 0.7617(2) 0.3297(2) 0.68820(12) 0.0477(10) Uani 1 1 d . . .
H17B H 0.7633 0.2813 0.6936 0.057 Uiso 1 1 calc R . .
C18B C 0.76822(18) 0.3534(2) 0.64879(11) 0.0349(8) Uani 1 1 d . . .
O2B O 0.77376(13) 0.30838(13) 0.61728(8) 0.0365(5) Uani 1 1 d . . .
C19B C 0.6509(2) 0.4697(2) 0.57996(14) 0.0459(10) Uani 1 1 d . . .
H19C H 0.6552 0.5188 0.5717 0.055 Uiso 1 1 calc R . .
H19D H 0.6399 0.4684 0.6086 0.055 Uiso 1 1 calc R . .
C20B C 0.5930(2) 0.4339(2) 0.55623(15) 0.0500(11) Uani 1 1 d . . .
H20C H 0.5470 0.4518 0.5645 0.060 Uiso 1 1 calc R . .
H20D H 0.5989 0.4432 0.5275 0.060 Uiso 1 1 calc R . .
N4B N 0.59732(17) 0.35698(16) 0.56410(10) 0.0412(8) Uani 1 1 d . . .
O3B O 0.66129(15) 0.23095(15) 0.58747(12) 0.0622(9) Uani 1 1 d . . .
C21B C 0.59677(19) 0.2048(2) 0.58536(13) 0.0434(9) Uani 1 1 d . . .
C22B C 0.5857(2) 0.1338(2) 0.59421(15) 0.0531(12) Uani 1 1 d . . .
H22B H 0.6246 0.1057 0.6007 0.064 Uiso 1 1 calc R . .
C23B C 0.5197(2) 0.1035(2) 0.59374(14) 0.0538(11) Uani 1 1 d . . .
H23B H 0.5144 0.0558 0.6002 0.065 Uiso 1 1 calc R . .
C24B C 0.4602(2) 0.1443(2) 0.58358(14) 0.0543(12) Uani 1 1 d . . .
H24B H 0.4152 0.1241 0.5830 0.065 Uiso 1 1 calc R . .
C25B C 0.4695(2) 0.2137(2) 0.57457(14) 0.0495(11) Uani 1 1 d . . .
H25B H 0.4302 0.2409 0.5678 0.059 Uiso 1 1 calc R . .
C26B C 0.53682(19) 0.2460(2) 0.57518(12) 0.0387(9) Uani 1 1 d . . .
C27B C 0.5402(2) 0.3211(2) 0.56713(12) 0.0414(9) Uani 1 1 d . . .
H27B H 0.4975 0.3452 0.5639 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.77976(5) 0.24238(5) 0.50086(3) 0.0499(2) Uani 1 1 d . . .
O1 O 0.72744(15) 0.25174(15) 0.46774(9) 0.0488(7) Uani 1 1 d . . .
O2 O 0.77824(14) 0.29627(15) 0.53385(8) 0.0448(6) Uani 1 1 d . . .
O3 O 0.7676(3) 0.16648(18) 0.51813(12) 0.0907(13) Uani 1 1 d . . .
O4 O 0.85780(18) 0.2426(3) 0.48327(12) 0.0918(14) Uani 1 1 d . . .
Cl2 Cl 0.37686(8) 0.37686(8) 0.5000 0.0851(7) Uani 1 2 d S . .
O5 O 0.3958(3) 0.3073(2) 0.50309(17) 0.1233(18) Uani 1 1 d . . .
O6 O 0.4266(3) 0.4266(3) 0.5000 0.156(4) Uani 1 2 d S . .
O7 O 0.3846(6) 0.3760(5) 0.4500(3) 0.113(4) Uani 0.50 1 d P . .
Cl3 Cl 0.64210(7) 0.64210(7) 0.5000 0.0724(5) Uani 1 2 d S . .
O8 O 0.7105(2) 0.6221(3) 0.4997(2) 0.144(2) Uani 1 1 d . . .
O9 O 0.5921(3) 0.5921(3) 0.5000 0.159(4) Uani 1 2 d S . .
O10 O 0.6421(6) 0.6435(5) 0.5491(2) 0.108(3) Uani 0.50 1 d P . .
O1W O 0.7346(2) 0.6444(2) 0.6381(2) 0.156(3) Uani 1 1 d . . .
O2W O 0.8291(3) 0.6339(2) 0.55941(15) 0.1120(15) Uani 1 1 d . . .
O3W O 0.87380(19) 0.2463(2) 0.38730(18) 0.1057(17) Uani 1 1 d . . .
O4W O 0.8815(2) 0.3089(2) 0.30728(15) 0.1021(14) 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
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'
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
O1A Cu1 N1A 93.02(14) . . ?
O1A Cu1 O2A 89.76(12) . . ?
N1A Cu1 O2A 152.72(13) . . ?
O1A Cu1 N2A 173.41(14) . . ?
N1A Cu1 N2A 83.56(14) . . ?
O2A Cu1 N2A 90.75(12) . . ?
O1A Cu1 O1 96.57(13) . . ?
N1A Cu1 O1 124.01(13) . . ?
O2A Cu1 O1 82.49(10) . . ?
N2A Cu1 O1 90.01(12) . . ?
O3A Cu2 N4A 92.38(14) . . ?
O3A Cu2 O2A 93.05(11) . . ?
N4A Cu2 O2A 155.73(13) . . ?
O3A Cu2 N3A 175.45(13) . . ?
N4A Cu2 N3A 83.34(14) . . ?
O2A Cu2 N3A 91.48(12) . . ?
O3A Cu2 O1 90.04(13) . . ?
N4A Cu2 O1 125.47(12) . . ?
O2A Cu2 O1 78.18(10) . . ?
N3A Cu2 O1 91.20(12) . . ?
C1A O1A Cu1 128.2(3) . . ?
O1A C1A C2A 118.9(4) . . ?
O1A C1A C6A 123.8(4) . . ?
C2A C1A C6A 117.3(4) . . ?
C3A C2A C1A 121.4(5) . . ?
C3A C2A H2A 119.3 . . ?
C1A C2A H2A 119.3 . . ?
C2A C3A C4A 121.2(5) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A H3A 119.4 . . ?
C5A C4A C3A 118.1(4) . . ?
C5A C4A H4A 120.9 . . ?
C3A C4A H4A 120.9 . . ?
C4A C5A C6A 123.0(4) . . ?
C4A C5A H5A 118.5 . . ?
C6A C5A H5A 118.5 . . ?
C5A C6A C1A 119.0(4) . . ?
C5A C6A C7A 118.3(4) . . ?
C1A C6A C7A 122.7(4) . . ?
N1A C7A C6A 126.1(4) . . ?
N1A C7A H7A 117.0 . . ?
C6A C7A H7A 117.0 . . ?
C7A N1A C8A 120.0(4) . . ?
C7A N1A Cu1 125.8(3) . . ?
C8A N1A Cu1 113.5(3) . . ?
N1A C8A C9A 107.3(3) . . ?
N1A C8A H8A1 110.2 . . ?
C9A C8A H8A1 110.2 . . ?
N1A C8A H8A2 110.2 . . ?
C9A C8A H8A2 110.2 . . ?
H8A1 C8A H8A2 108.5 . . ?
N2A C9A C8A 108.2(3) . . ?
N2A C9A H9A1 110.0 . . ?
C8A C9A H9A1 110.0 . . ?
N2A C9A H9A2 110.0 . . ?
C8A C9A H9A2 110.0 . . ?
H9A1 C9A H9A2 108.4 . . ?
C9A N2A C12A 111.9(3) . . ?
C9A N2A C10A 111.2(3) . . ?
C12A N2A C10A 103.5(3) . . ?
C9A N2A Cu1 103.5(3) . . ?
C12A N2A Cu1 113.8(2) . . ?
C10A N2A Cu1 113.0(2) . . ?
N2A C10A C11A 105.7(3) . . ?
N2A C10A H10A 110.6 . . ?
C11A C10A H10A 110.6 . . ?
N2A C10A H10B 110.6 . . ?
C11A C10A H10B 110.6 . . ?
H10A C10A H10B 108.7 . . ?
N3A C11A C10A 104.8(3) . . ?
N3A C11A H11A 110.8 . . ?
C10A C11A H11A 110.8 . . ?
N3A C11A H11B 110.8 . . ?
C10A C11A H11B 110.8 . . ?
H11A C11A H11B 108.9 . . ?
C19A N3A C12A 110.6(3) . . ?
C19A N3A C11A 112.5(3) . . ?
C12A N3A C11A 104.2(3) . . ?
C19A N3A Cu2 104.6(3) . . ?
C12A N3A Cu2 115.4(2) . . ?
C11A N3A Cu2 109.7(2) . . ?
N2A C12A N3A 101.4(3) . . ?
N2A C12A C13A 113.8(3) . . ?
N3A C12A C13A 113.2(3) . . ?
N2A C12A H12A 109.4 . . ?
N3A C12A H12A 109.4 . . ?
C13A C12A H12A 109.4 . . ?
C14A C13A C18A 120.2(4) . . ?
C14A C13A C12A 120.3(3) . . ?
C18A C13A C12A 119.5(3) . . ?
C15A C14A C13A 120.3(4) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 118.5(4) . . ?
C14A C15A H15A 120.8 . . ?
C16A C15A H15A 120.8 . . ?
C17A C16A C15A 122.2(4) . . ?
C17A C16A H16A 118.9 . . ?
C15A C16A H16A 118.9 . . ?
C16A C17A C18A 119.6(4) . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A H17A 120.2 . . ?
O2A C18A C17A 120.6(3) . . ?
O2A C18A C13A 120.2(3) . . ?
C17A C18A C13A 119.2(4) . . ?
C18A O2A Cu2 113.8(2) . . ?
C18A O2A Cu1 110.4(2) . . ?
Cu2 O2A Cu1 105.55(12) . . ?
N3A C19A C20A 108.1(4) . . ?
N3A C19A H19A 110.1 . . ?
C20A C19A H19A 110.1 . . ?
N3A C19A H19B 110.1 . . ?
C20A C19A H19B 110.1 . . ?
H19A C19A H19B 108.4 . . ?
N4A C20A C19A 107.9(3) . . ?
N4A C20A H20A 110.1 . . ?
C19A C20A H20A 110.1 . . ?
N4A C20A H20B 110.1 . . ?
C19A C20A H20B 110.1 . . ?
H20A C20A H20B 108.4 . . ?
C27A N4A C20A 118.9(4) . . ?
C27A N4A Cu2 126.6(3) . . ?
C20A N4A Cu2 114.4(3) . . ?
C21A O3A Cu2 126.4(3) . . ?
O3A C21A C22A 119.7(4) . . ?
O3A C21A C26A 123.6(4) . . ?
C22A C21A C26A 116.8(4) . . ?
C23A C22A C21A 122.5(5) . . ?
C23A C22A H22A 118.8 . . ?
C21A C22A H22A 118.8 . . ?
C22A C23A C24A 120.0(5) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 118.7(5) . . ?
C25A C24A H24A 120.7 . . ?
C23A C24A H24A 120.7 . . ?
C24A C25A C26A 122.2(5) . . ?
C24A C25A H25A 118.9 . . ?
C26A C25A H25A 118.9 . . ?
C25A C26A C21A 119.6(4) . . ?
C25A C26A C27A 117.8(4) . . ?
C21A C26A C27A 122.5(4) . . ?
N4A C27A C26A 124.5(4) . . ?
N4A C27A H27A 117.8 . . ?
C26A C27A H27A 117.8 . . ?
O1B Cu3 N1B 92.88(14) . . ?
O1B Cu3 O2B 93.43(12) . . ?
N1B Cu3 O2B 152.30(13) . . ?
O1B Cu3 N2B 176.18(12) . . ?
N1B Cu3 N2B 83.34(14) . . ?
O2B Cu3 N2B 90.19(11) . . ?
O1B Cu3 O2 91.65(13) . . ?
N1B Cu3 O2 127.03(13) . . ?
O2B Cu3 O2 79.70(10) . . ?
N2B Cu3 O2 90.20(11) . . ?
O3B Cu4 N4B 92.41(13) . . ?
O3B Cu4 O2B 89.60(12) . . ?
N4B Cu4 O2B 153.90(12) . . ?
O3B Cu4 N3B 174.10(14) . . ?
N4B Cu4 N3B 83.48(13) . . ?
O2B Cu4 N3B 92.24(11) . . ?
O3B Cu4 O2 95.91(13) . . ?
N4B Cu4 O2 125.10(12) . . ?
O2B Cu4 O2 80.47(10) . . ?
N3B Cu4 O2 89.92(12) . . ?
C1B O1B Cu3 125.6(3) . . ?
O1B C1B C2B 118.9(4) . . ?
O1B C1B C6B 123.2(4) . . ?
C2B C1B C6B 117.9(4) . . ?
C1B C2B C3B 120.5(6) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.8 . . ?
C2B C3B C4B 121.1(6) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C5B C4B C3B 117.4(6) . . ?
C5B C4B H4B 121.3 . . ?
C3B C4B H4B 121.3 . . ?
C4B C5B C6B 124.7(6) . . ?
C4B C5B H5B 117.6 . . ?
C6B C5B H5B 117.6 . . ?
C7B C6B C5B 118.5(5) . . ?
C7B C6B C1B 123.3(4) . . ?
C5B C6B C1B 118.0(5) . . ?
N1B C7B C6B 126.2(4) . . ?
N1B C7B H7B 116.9 . . ?
C6B C7B H7B 116.9 . . ?
C7B N1B C8B 119.7(4) . . ?
C7B N1B Cu3 125.8(3) . . ?
C8B N1B Cu3 114.4(3) . . ?
N1B C8B C9B 108.2(3) . . ?
N1B C8B H8B1 110.1 . . ?
C9B C8B H8B1 110.1 . . ?
N1B C8B H8B2 110.1 . . ?
C9B C8B H8B2 110.1 . . ?
H8B1 C8B H8B2 108.4 . . ?
N2B C9B C8B 108.6(3) . . ?
N2B C9B H9B1 110.0 . . ?
C8B C9B H9B1 110.0 . . ?
N2B C9B H9B2 110.0 . . ?
C8B C9B H9B2 110.0 . . ?
H9B1 C9B H9B2 108.4 . . ?
C12B N2B C10B 104.0(3) . . ?
C12B N2B C9B 111.2(3) . . ?
C10B N2B C9B 112.7(3) . . ?
C12B N2B Cu3 116.0(2) . . ?
C10B N2B Cu3 110.3(2) . . ?
C9B N2B Cu3 102.9(3) . . ?
N2B C10B C11B 105.4(3) . . ?
N2B C10B H10C 110.7 . . ?
C11B C10B H10C 110.7 . . ?
N2B C10B H10D 110.7 . . ?
C11B C10B H10D 110.7 . . ?
H10C C10B H10D 108.8 . . ?
N3B C11B C10B 104.9(3) . . ?
N3B C11B H11C 110.8 . . ?
C10B C11B H11C 110.8 . . ?
N3B C11B H11D 110.8 . . ?
C10B C11B H11D 110.8 . . ?
H11C C11B H11D 108.8 . . ?
C12B N3B C19B 111.7(3) . . ?
C12B N3B C11B 103.7(3) . . ?
C19B N3B C11B 111.5(3) . . ?
C12B N3B Cu4 113.2(2) . . ?
C19B N3B Cu4 104.9(2) . . ?
C11B N3B Cu4 112.0(2) . . ?
N3B C12B N2B 101.9(3) . . ?
N3B C12B C13B 113.8(3) . . ?
N2B C12B C13B 114.2(3) . . ?
N3B C12B H12B 108.9 . . ?
N2B C12B H12B 108.9 . . ?
C13B C12B H12B 108.9 . . ?
C14B C13B C18B 119.6(4) . . ?
C14B C13B C12B 121.5(4) . . ?
C18B C13B C12B 118.8(3) . . ?
C15B C14B C13B 120.2(4) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C16B C15B C14B 119.9(5) . . ?
C16B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
C15B C16B C17B 121.7(4) . . ?
C15B C16B H16B 119.1 . . ?
C17B C16B H16B 119.1 . . ?
C16B C17B C18B 120.5(4) . . ?
C16B C17B H17B 119.7 . . ?
C18B C17B H17B 119.7 . . ?
O2B C18B C17B 122.0(4) . . ?
O2B C18B C13B 120.0(3) . . ?
C17B C18B C13B 118.0(4) . . ?
C18B O2B Cu3 115.0(2) . . ?
C18B O2B Cu4 109.5(2) . . ?
Cu3 O2B Cu4 104.52(11) . . ?
N3B C19B C20B 108.0(3) . . ?
N3B C19B H19C 110.1 . . ?
C20B C19B H19C 110.1 . . ?
N3B C19B H19D 110.1 . . ?
C20B C19B H19D 110.1 . . ?
H19C C19B H19D 108.4 . . ?
N4B C20B C19B 108.0(3) . . ?
N4B C20B H20C 110.1 . . ?
C19B C20B H20C 110.1 . . ?
N4B C20B H20D 110.1 . . ?
C19B C20B H20D 110.1 . . ?
H20C C20B H20D 108.4 . . ?
C27B N4B C20B 119.2(3) . . ?
C27B N4B Cu4 126.4(3) . . ?
C20B N4B Cu4 113.5(2) . . ?
C21B O3B Cu4 129.2(3) . . ?
O3B C21B C22B 119.3(4) . . ?
O3B C21B C26B 123.2(4) . . ?
C22B C21B C26B 117.4(4) . . ?
C23B C22B C21B 122.5(4) . . ?
C23B C22B H22B 118.8 . . ?
C21B C22B H22B 118.8 . . ?
C22B C23B C24B 120.1(4) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 118.6(4) . . ?
C25B C24B H24B 120.7 . . ?
C23B C24B H24B 120.7 . . ?
C24B C25B C26B 122.2(4) . . ?
C24B C25B H25B 118.9 . . ?
C26B C25B H25B 118.9 . . ?
C25B C26B C21B 119.2(4) . . ?
C25B C26B C27B 117.5(4) . . ?
C21B C26B C27B 123.3(3) . . ?
N4B C27B C26B 124.8(4) . . ?
N4B C27B H27B 117.6 . . ?
C26B C27B H27B 117.6 . . ?
O1 Cl1 O2 116.43(16) . . ?
O1 Cl1 O3 106.3(2) . . ?
O2 Cl1 O3 110.9(2) . . ?
O1 Cl1 O4 110.4(2) . . ?
O2 Cl1 O4 106.5(2) . . ?
O3 Cl1 O4 105.9(3) . . ?
Cl1 O1 Cu1 124.29(17) . . ?
Cl1 O1 Cu2 139.62(17) . . ?
Cu1 O1 Cu2 86.58(9) . . ?
Cl1 O2 Cu4 130.93(16) . . ?
Cl1 O2 Cu3 130.00(16) . . ?
Cu4 O2 Cu3 88.30(9) . . ?
O6 Cl2 O5 119.7(2) . . ?
O6 Cl2 O5 119.7(2) . 6_556 ?
O5 Cl2 O5 120.6(5) . 6_556 ?
O6 Cl2 O7 86.9(4) . . ?
O5 Cl2 O7 92.4(4) . . ?
O5 Cl2 O7 90.7(4) 6_556 . ?
O6 Cl2 O7 86.9(4) . 6_556 ?
O5 Cl2 O7 90.7(4) . 6_556 ?
O5 Cl2 O7 92.4(4) 6_556 6_556 ?
O7 Cl2 O7 173.7(8) . 6_556 ?
O9 Cl3 O8 118.7(3) . 6_556 ?
O9 Cl3 O8 118.7(3) . . ?
O8 Cl3 O8 122.7(5) 6_556 . ?
O9 Cl3 O10 90.6(4) . . ?
O8 Cl3 O10 88.7(4) 6_556 . ?
O8 Cl3 O10 90.7(4) . . ?
O9 Cl3 O10 90.6(4) . 6_556 ?
O8 Cl3 O10 90.7(4) 6_556 6_556 ?
O8 Cl3 O10 88.7(4) . 6_556 ?
O10 Cl3 O10 178.7(8) . 6_556 ?
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 O1A 1.903(3) . ?
Cu1 N1A 1.954(3) . ?
Cu1 O2A 2.007(3) . ?
Cu1 N2A 2.105(3) . ?
Cu1 O1 2.220(3) . ?
Cu2 O3A 1.896(3) . ?
Cu2 N4A 1.957(3) . ?
Cu2 O2A 1.985(3) . ?
Cu2 N3A 2.051(3) . ?
Cu2 O1 2.411(3) . ?
O1A C1A 1.314(5) . ?
C1A C2A 1.405(6) . ?
C1A C6A 1.430(6) . ?
C2A C3A 1.374(6) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.397(7) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.360(7) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.392(6) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.433(6) . ?
C7A N1A 1.281(5) . ?
C7A H7A 0.9300 . ?
N1A C8A 1.464(5) . ?
C8A C9A 1.513(6) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A N2A 1.477(5) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
N2A C12A 1.492(5) . ?
N2A C10A 1.497(5) . ?
C10A C11A 1.521(6) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A N3A 1.502(5) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
N3A C19A 1.470(5) . ?
N3A C12A 1.492(5) . ?
C12A C13A 1.497(6) . ?
C12A H12A 0.9800 . ?
C13A C14A 1.397(6) . ?
C13A C18A 1.399(5) . ?
C14A C15A 1.380(6) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.388(7) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.371(6) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.388(5) . ?
C17A H17A 0.9300 . ?
C18A O2A 1.343(4) . ?
C19A C20A 1.547(6) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A N4A 1.469(6) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
N4A C27A 1.265(5) . ?
O3A C21A 1.308(5) . ?
C21A C22A 1.393(6) . ?
C21A C26A 1.417(6) . ?
C22A C23A 1.389(6) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.392(8) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.361(8) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.408(6) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.450(7) . ?
C27A H27A 0.9300 . ?
Cu3 O1B 1.903(3) . ?
Cu3 N1B 1.946(3) . ?
Cu3 O2B 1.994(2) . ?
Cu3 N2B 2.088(3) . ?
Cu3 O2 2.307(3) . ?
Cu4 O3B 1.890(3) . ?
Cu4 N4B 1.955(3) . ?
Cu4 O2B 2.021(3) . ?
Cu4 N3B 2.077(3) . ?
Cu4 O2 2.252(3) . ?
O1B C1B 1.326(5) . ?
C1B C2B 1.398(7) . ?
C1B C6B 1.423(6) . ?
C2B C3B 1.399(8) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.408(9) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.320(8) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.410(7) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.392(7) . ?
C7B N1B 1.275(6) . ?
C7B H7B 0.9300 . ?
N1B C8B 1.476(6) . ?
C8B C9B 1.504(6) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B N2B 1.492(5) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
N2B C12B 1.483(5) . ?
N2B C10B 1.484(5) . ?
C10B C11B 1.517(6) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B N3B 1.513(5) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
N3B C12B 1.480(5) . ?
N3B C19B 1.481(5) . ?
C12B C13B 1.497(5) . ?
C12B H12B 0.9800 . ?
C13B C14B 1.395(6) . ?
C13B C18B 1.425(5) . ?
C14B C15B 1.372(6) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.359(7) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.375(7) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.382(5) . ?
C17B H17B 0.9300 . ?
C18B O2B 1.348(4) . ?
C19B C20B 1.504(6) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B N4B 1.476(5) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
N4B C27B 1.276(5) . ?
O3B C21B 1.315(5) . ?
C21B C22B 1.387(6) . ?
C21B C26B 1.412(5) . ?
C22B C23B 1.371(6) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.403(6) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.354(6) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.409(5) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.444(6) . ?
C27B H27B 0.9300 . ?
Cl1 O1 1.484(3) . ?
Cl1 O2 1.491(3) . ?
Cl1 O3 1.558(4) . ?
Cl1 O4 1.583(4) . ?
Cl2 O6 1.328(8) . ?
Cl2 O5 1.364(4) . ?
Cl2 O5 1.364(4) 6_556 ?
Cl2 O7 1.658(8) . ?
Cl2 O7 1.658(8) 6_556 ?
Cl3 O9 1.333(7) . ?
Cl3 O8 1.344(5) 6_556 ?
Cl3 O8 1.344(5) . ?
Cl3 O10 1.622(8) . ?
Cl3 O10 1.622(8) 6_556 ?
