#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306825.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_4306825
loop_
_publ_author_name
'Donatella Armentano'
'Nadia Marino'
'Teresa F. Mastropietro'
'José Martínez-Lillo'
'Joan Cano'
'Miguel Julve'
'Francesc Lloret'
'Giovanni De Munno'
_publ_section_title
;
Self-Assembly of a Chiral Carbonate- and Cytidine-Containing Dodecanuclear
Copper(II) Complex: a Multiarm-Supplied Globular Capsule
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10229
_journal_page_last               10231
_journal_paper_doi               10.1021/ic801815s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C36 H52 Cu1 N12 O20, 2(Cl O4), 5(H2 O)'
_chemical_formula_sum            'C36 H62 Cl2 Cu N12 O33'
_chemical_formula_weight         1325.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   11.1981(4)
_cell_length_b                   19.2273(5)
_cell_length_c                   24.7830(8)
_cell_measurement_reflns_used    7511
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.67
_cell_volume                     5336.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'X8APEXII 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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61260
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet-blu
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         16269
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0554
_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)+(0.1151P)²+1.4236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                13301
_reflns_number_total             16269
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4306823
_cod_data_source_file            ic801815s_si_003_2.cif
_cod_data_source_block           2
_cod_database_code               4306825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.24511(3) 0.506325(17) 0.869865(12) 0.02726(9) Uani 1 1 d . . .
N1A N 0.0051(2) 0.63879(14) 0.79716(11) 0.0337(5) Uani 1 1 d . . .
N3A N 0.1154(2) 0.57890(14) 0.86409(10) 0.0315(5) Uani 1 1 d . . .
N4A N 0.0851(3) 0.60230(18) 0.95378(12) 0.0471(7) Uani 1 1 d . . .
H1NA H 0.1350 0.5698 0.9616 0.057 Uiso 1 1 calc R . .
H1NB H 0.0512 0.6256 0.9791 0.057 Uiso 1 1 calc R . .
N1B N 0.4988(2) 0.63537(13) 0.93785(10) 0.0310(5) Uani 1 1 d . . .
N3B N 0.3696(2) 0.58355(14) 0.87404(11) 0.0330(5) Uani 1 1 d . . .
N4B N 0.3711(3) 0.6216(2) 0.78576(13) 0.0526(8) Uani 1 1 d . . .
H2NA H 0.3156 0.5922 0.7785 0.063 Uiso 1 1 calc R . .
H2NB H 0.3986 0.6483 0.7608 0.063 Uiso 1 1 calc R . .
N1C N 0.4933(2) 0.38224(13) 0.79516(10) 0.0318(5) Uani 1 1 d . . .
N3C N 0.3753(2) 0.43304(14) 0.86365(10) 0.0326(5) Uani 1 1 d . . .
N4C N 0.4023(3) 0.40172(18) 0.95227(13) 0.0515(8) Uani 1 1 d . . .
H3NA H 0.3492 0.4319 0.9613 0.062 Uiso 1 1 calc R . .
H3NB H 0.4367 0.3770 0.9766 0.062 Uiso 1 1 calc R . .
N1D N 0.0196(2) 0.37242(13) 0.94940(10) 0.0318(5) Uani 1 1 d . . .
N3D N 0.1201(2) 0.43023(14) 0.87899(11) 0.0338(5) Uani 1 1 d . . .
N4D N 0.0797(3) 0.40417(18) 0.79068(11) 0.0476(7) Uani 1 1 d . . .
H4NA H 0.1276 0.4370 0.7813 0.057 Uiso 1 1 calc R . .
H4NB H 0.0437 0.3800 0.7664 0.057 Uiso 1 1 calc R . .
O1'A O -0.0787(2) 0.71064(12) 0.73038(11) 0.0425(5) Uani 1 1 d . . .
O2'A O -0.0757(3) 0.56801(18) 0.66561(11) 0.0642(8) Uani 1 1 d . . .
H2'A H -0.0182 0.5417 0.6669 0.096 Uiso 1 1 calc R . .
O3'A O -0.3059(2) 0.60174(14) 0.67523(11) 0.0481(6) Uani 1 1 d . . .
H3'A H -0.3511 0.5730 0.6886 0.072 Uiso 1 1 calc R . .
O5'A O -0.3084(4) 0.76002(18) 0.7676(2) 0.0874(13) Uani 1 1 d . . .
H5'A H -0.2591 0.7830 0.7844 0.131 Uiso 1 1 calc R . .
O2A O 0.1339(2) 0.55207(13) 0.77574(9) 0.0416(5) Uani 1 1 d . . .
O1'B O 0.58853(19) 0.70456(11) 1.00487(10) 0.0385(5) Uani 1 1 d . . .
O2'B O 0.6353(3) 0.56470(14) 1.06046(10) 0.0474(6) Uani 1 1 d . . .
H2'B H 0.6617 0.5252 1.0638 0.071 Uiso 1 1 calc R . .
O3'B O 0.8592(2) 0.60456(14) 1.01682(11) 0.0459(6) Uani 1 1 d . . .
H3'B H 0.8530 0.6004 1.0496 0.069 Uiso 1 1 calc R . .
O5'B O 0.7804(3) 0.77232(15) 0.94637(17) 0.0696(9) Uani 1 1 d . . .
H5'B H 0.7316 0.8026 0.9389 0.104 Uiso 1 1 calc R . .
O2B O 0.3656(2) 0.55156(13) 0.96101(10) 0.0415(5) Uani 1 1 d . . .
O1'C O 0.6016(2) 0.32480(12) 0.72822(10) 0.0439(6) Uani 1 1 d . . .
O2'C O 0.5318(2) 0.50458(12) 0.70620(10) 0.0453(5) Uani 1 1 d . . .
H2'C H 0.4694 0.5051 0.7235 0.068 Uiso 1 1 calc R . .
O3'C O 0.5951(2) 0.42273(13) 0.62423(9) 0.0419(5) Uani 1 1 d . . .
H3'C H 0.6343 0.4109 0.5978 0.063 Uiso 1 1 calc R . .
O5'C O 0.8585(4) 0.3627(3) 0.73742(18) 0.1032(15) Uani 1 1 d . . .
H5'C H 0.8076 0.3764 0.7587 0.155 Uiso 1 1 calc R . .
O2C O 0.3562(2) 0.46632(13) 0.77699(10) 0.0404(5) Uani 1 1 d . . .
O1'D O -0.0599(2) 0.30515(11) 1.01971(11) 0.0426(5) Uani 1 1 d . . .
O2'D O -0.0247(2) 0.44762(13) 1.08275(10) 0.0443(5) Uani 1 1 d . . .
H2'D H -0.0509 0.4861 1.0906 0.066 Uiso 1 1 calc R . .
O3'D O -0.2734(2) 0.42833(13) 1.07093(10) 0.0450(5) Uani 1 1 d . . .
H3'D H -0.2882 0.4677 1.0600 0.067 Uiso 1 1 calc R . .
O5'D O -0.2988(6) 0.2746(3) 0.9803(3) 0.141(2) Uani 1 1 d . . .
H5'D H -0.2811 0.2394 0.9634 0.211 Uiso 1 1 calc R . .
O2D O 0.1550(2) 0.45755(13) 0.96585(10) 0.0411(5) Uani 1 1 d . . .
C1'A C -0.0233(3) 0.64551(17) 0.73888(13) 0.0368(6) Uani 1 1 d . . .
H1A H 0.0512 0.6438 0.7181 0.044 Uiso 1 1 calc R . .
C2'A C -0.1072(3) 0.58859(17) 0.71848(13) 0.0398(7) Uani 1 1 d . . .
H2A H -0.1107 0.5489 0.7433 0.048 Uiso 1 1 calc R . .
C3'A C -0.2259(3) 0.62676(15) 0.71536(13) 0.0366(6) Uani 1 1 d . . .
H3A H -0.2650 0.6271 0.7508 0.044 Uiso 1 1 calc R . .
C4'A C -0.1857(3) 0.70011(17) 0.70004(16) 0.0413(7) Uani 1 1 d . . .
H4A H -0.1669 0.7015 0.6614 0.050 Uiso 1 1 calc R . .
C5'A C -0.2747(4) 0.7565(2) 0.7129(2) 0.0636(12) Uani 1 1 d . . .
H5AA H -0.2410 0.8009 0.7025 0.076 Uiso 1 1 calc R . .
H5AB H -0.3458 0.7490 0.6913 0.076 Uiso 1 1 calc R . .
C2A C 0.0872(3) 0.58841(16) 0.81069(12) 0.0314(5) Uani 1 1 d . . .
C4A C 0.0606(3) 0.61644(17) 0.90261(13) 0.0349(6) Uani 1 1 d . . .
C5A C -0.0179(3) 0.6708(2) 0.88803(15) 0.0448(8) Uani 1 1 d . . .
H51 H -0.0509 0.6996 0.9142 0.054 Uiso 1 1 calc R . .
C6A C -0.0439(3) 0.68003(19) 0.83578(15) 0.0435(7) Uani 1 1 d . . .
H61 H -0.0963 0.7152 0.8258 0.052 Uiso 1 1 calc R . .
C1'B C 0.5408(3) 0.63786(15) 0.99505(13) 0.0328(6) Uani 1 1 d . . .
H1B H 0.4739 0.6290 1.0196 0.039 Uiso 1 1 calc R . .
C2'B C 0.6416(3) 0.58496(16) 1.00545(12) 0.0345(6) Uani 1 1 d . . .
H2B H 0.6376 0.5451 0.9809 0.041 Uiso 1 1 calc R . .
C3'B C 0.7514(3) 0.62967(15) 0.99552(12) 0.0340(5) Uani 1 1 d . . .
H3B H 0.7610 0.6359 0.9565 0.041 Uiso 1 1 calc R . .
C4'B C 0.7128(3) 0.69869(17) 1.02002(15) 0.0397(7) Uani 1 1 d . . .
H4B H 0.7176 0.6949 1.0594 0.048 Uiso 1 1 calc R . .
C5'B C 0.7821(4) 0.7618(2) 1.0027(2) 0.0597(11) Uani 1 1 d . . .
H5BA H 0.7490 0.8025 1.0203 0.072 Uiso 1 1 calc R . .
H5BB H 0.8643 0.7569 1.0145 0.072 Uiso 1 1 calc R . .
C2B C 0.4098(2) 0.58775(15) 0.92597(13) 0.0314(5) Uani 1 1 d . . .
C4B C 0.4145(3) 0.62602(18) 0.83579(14) 0.0388(6) Uani 1 1 d . . .
C5B C 0.5048(4) 0.67432(19) 0.84801(16) 0.0456(8) Uani 1 1 d . . .
H52 H 0.5355 0.7036 0.8215 0.055 Uiso 1 1 calc R . .
C6B C 0.5455(3) 0.67712(17) 0.89871(15) 0.0398(7) Uani 1 1 d . . .
H62 H 0.6065 0.7080 0.9074 0.048 Uiso 1 1 calc R . .
C1'C C 0.5256(3) 0.38155(14) 0.73755(12) 0.0311(5) Uani 1 1 d . . .
H1C H 0.4537 0.3777 0.7152 0.037 Uiso 1 1 calc R . .
C2'C C 0.5992(3) 0.44525(15) 0.72047(12) 0.0337(6) Uani 1 1 d . . .
H2C H 0.6562 0.4573 0.7490 0.040 Uiso 1 1 calc R . .
C3'C C 0.6665(3) 0.41729(18) 0.67119(13) 0.0380(6) Uani 1 1 d . . .
H3C H 0.7437 0.4405 0.6665 0.046 Uiso 1 1 calc R . .
C4'C C 0.6816(3) 0.34041(18) 0.68459(14) 0.0405(7) Uani 1 1 d . . .
H4C H 0.6575 0.3130 0.6531 0.049 Uiso 1 1 calc R . .
C5'C C 0.8074(4) 0.3181(3) 0.7011(2) 0.0745(14) Uani 1 1 d . . .
H5CA H 0.8039 0.2719 0.7167 0.089 Uiso 1 1 calc R . .
H5CB H 0.8573 0.3156 0.6691 0.089 Uiso 1 1 calc R . .
C2C C 0.4060(3) 0.42846(15) 0.81064(12) 0.0312(5) Uani 1 1 d . . .
C4C C 0.4310(3) 0.39339(16) 0.90091(13) 0.0362(6) Uani 1 1 d . . .
C5C C 0.5170(4) 0.34327(19) 0.88485(14) 0.0434(8) Uani 1 1 d . . .
H53 H 0.5526 0.3140 0.9100 0.052 Uiso 1 1 calc R . .
C6C C 0.5456(3) 0.33930(18) 0.83220(15) 0.0404(7) Uani 1 1 d . . .
H63 H 0.6018 0.3068 0.8208 0.048 Uiso 1 1 calc R . .
C1'D C 0.0031(3) 0.36683(15) 1.00870(12) 0.0329(6) Uani 1 1 d . . .
H1D H 0.0814 0.3651 1.0264 0.039 Uiso 1 1 calc R . .
C2'D C -0.0693(3) 0.42749(14) 1.03170(12) 0.0324(6) Uani 1 1 d . . .
H2D H -0.0687 0.4670 1.0067 0.039 Uiso 1 1 calc R . .
C3'D C -0.1945(3) 0.39525(16) 1.03471(13) 0.0353(6) Uani 1 1 d . . .
H3D H -0.2300 0.3969 0.9986 0.042 Uiso 1 1 calc R . .
C4'D C -0.1682(3) 0.31919(16) 1.04846(14) 0.0391(7) Uani 1 1 d . . .
H4D H -0.1527 0.3154 1.0873 0.047 Uiso 1 1 calc R . .
C5'D C -0.2632(5) 0.2674(2) 1.0331(2) 0.0668(12) Uani 1 1 d . . .
H5DA H -0.2327 0.2207 1.0386 0.080 Uiso 1 1 calc R . .
H5DB H -0.3318 0.2736 1.0565 0.080 Uiso 1 1 calc R . .
C2D C 0.1007(3) 0.42201(15) 0.93263(12) 0.0314(5) Uani 1 1 d . . .
C4D C 0.0615(3) 0.39082(17) 0.84238(13) 0.0354(6) Uani 1 1 d . . .
C5D C -0.0146(3) 0.33723(18) 0.85970(14) 0.0407(7) Uani 1 1 d . . .
H54 H -0.0505 0.3075 0.8349 0.049 Uiso 1 1 calc R . .
C6D C -0.0342(3) 0.32982(17) 0.91263(15) 0.0395(7) Uani 1 1 d . . .
H64 H -0.0854 0.2950 0.9246 0.047 Uiso 1 1 calc R . .
O1W O 0.0125(3) 0.6370(3) 0.55764(16) 0.0874(12) Uani 1 1 d . . .
O2W O 0.6265(4) 0.8705(2) 0.9160(2) 0.1029(15) Uani 1 1 d . . .
O3W O 0.7653(4) 0.9832(2) 0.93431(19) 0.0940(12) Uiso 1 1 d . . .
O4W O 0.8785(4) 0.9784(2) 0.8307(2) 0.0664(16) Uiso 0.717(10) 1 d P . .
O4WA O 0.9422(15) 0.9586(8) 0.8662(7) 0.090(5) Uiso 0.283(10) 1 d P . .
O5W O 0.8426(6) 0.8355(4) 0.8330(3) 0.145(2) Uiso 1 1 d . . .
Cl1 Cl 0.70158(9) 0.16199(6) 0.85343(4) 0.0561(2) Uani 1 1 d D . .
O1 O 0.7244(7) 0.0952(3) 0.8272(3) 0.087(2) Uiso 0.50 1 d PD . .
O2 O 0.7373(7) 0.1498(4) 0.90687(19) 0.086(2) Uiso 0.50 1 d PD . .
O3 O 0.7603(7) 0.2147(3) 0.8249(3) 0.082(2) Uiso 0.50 1 d PD . .
O4 O 0.5751(4) 0.1661(4) 0.8477(3) 0.072(2) Uiso 0.50 1 d PD . .
O1E O 0.7306(14) 0.0915(3) 0.8448(7) 0.248(13) Uiso 0.50 1 d PD . .
O2E O 0.7696(11) 0.1864(8) 0.8985(4) 0.225(9) Uiso 0.50 1 d PD . .
O3E O 0.7348(7) 0.2028(4) 0.8078(3) 0.079(2) Uiso 0.50 1 d PD . .
O4E O 0.5801(4) 0.1732(5) 0.8671(4) 0.088(3) Uiso 0.50 1 d PD . .
Cl2 Cl 0.75448(8) 0.49465(5) 0.86605(3) 0.0509(2) Uani 1 1 d D . .
O5 O 0.7722(9) 0.4644(5) 0.9163(2) 0.116(3) Uiso 0.50 1 d PD . .
O6 O 0.8075(10) 0.5620(3) 0.8617(5) 0.143(5) Uiso 0.50 1 d PD . .
O7 O 0.7911(7) 0.4563(4) 0.8206(2) 0.083(2) Uiso 0.50 1 d PD . .
O8 O 0.6282(4) 0.5074(4) 0.8600(3) 0.088(2) Uiso 0.50 1 d PD . .
O5E O 0.8408(6) 0.4966(4) 0.9080(3) 0.089(2) Uiso 0.50 1 d PD . .
O6E O 0.7691(12) 0.5527(4) 0.8318(4) 0.177(6) Uiso 0.50 1 d PD . .
O7E O 0.7619(6) 0.4301(3) 0.8361(2) 0.0664(16) Uiso 0.50 1 d PD . .
O8E O 0.6394(5) 0.4948(5) 0.8898(3) 0.104(3) Uiso 0.50 1 d PD . .
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
_geom_angle_publ_flag
N3A Cu1 N3C 171.59(11) . . ?
N3A Cu1 N3D 90.57(11) . . ?
N3C Cu1 N3D 90.19(11) . . ?
N3A Cu1 N3B 89.56(10) . . ?
N3C Cu1 N3B 91.04(11) . . ?
N3D Cu1 N3B 170.70(12) . . ?
C6A N1A C2A 120.6(3) . . ?
C6A N1A C1'A 123.3(3) . . ?
C2A N1A C1'A 116.2(3) . . ?
C4A N3A C2A 120.5(3) . . ?
C4A N3A Cu1 130.5(2) . . ?
C2A N3A Cu1 109.03(19) . . ?
C6B N1B C2B 120.9(3) . . ?
C6B N1B C1'B 122.3(3) . . ?
C2B N1B C1'B 116.7(3) . . ?
C4B N3B C2B 120.3(3) . . ?
C4B N3B Cu1 131.3(2) . . ?
C2B N3B Cu1 108.4(2) . . ?
C6C N1C C2C 120.5(3) . . ?
C6C N1C C1'C 122.7(3) . . ?
C2C N1C C1'C 116.8(2) . . ?
C4C N3C C2C 120.5(3) . . ?
C4C N3C Cu1 132.1(2) . . ?
C2C N3C Cu1 107.40(19) . . ?
C6D N1D C2D 120.2(3) . . ?
C6D N1D C1'D 124.2(3) . . ?
C2D N1D C1'D 115.4(2) . . ?
C4D N3D C2D 121.0(3) . . ?
C4D N3D Cu1 131.4(2) . . ?
C2D N3D Cu1 107.6(2) . . ?
C1'A O1'A C4'A 108.7(2) . . ?
C1'B O1'B C4'B 109.8(2) . . ?
C1'C O1'C C4'C 109.9(2) . . ?
C1'D O1'D C4'D 111.2(2) . . ?
O1'A C1'A N1A 108.4(3) . . ?
O1'A C1'A C2'A 108.4(2) . . ?
N1A C1'A C2'A 113.0(3) . . ?
O2'A C2'A C3'A 107.8(3) . . ?
O2'A C2'A C1'A 110.7(3) . . ?
C3'A C2'A C1'A 102.1(2) . . ?
O3'A C3'A C2'A 115.0(3) . . ?
O3'A C3'A C4'A 108.9(3) . . ?
C2'A C3'A C4'A 101.5(3) . . ?
O1'A C4'A C5'A 110.0(3) . . ?
O1'A C4'A C3'A 104.3(2) . . ?
C5'A C4'A C3'A 114.6(3) . . ?
O5'A C5'A C4'A 114.6(4) . . ?
O2A C2A N3A 120.4(3) . . ?
O2A C2A N1A 120.8(3) . . ?
N3A C2A N1A 118.8(3) . . ?
N4A C4A N3A 118.3(3) . . ?
N4A C4A C5A 121.7(3) . . ?
N3A C4A C5A 120.0(3) . . ?
C6A C5A C4A 118.7(3) . . ?
C5A C6A N1A 121.1(3) . . ?
O1'B C1'B N1B 108.2(2) . . ?
O1'B C1'B C2'B 107.1(2) . . ?
N1B C1'B C2'B 111.6(2) . . ?
O2'B C2'B C3'B 110.6(3) . . ?
O2'B C2'B C1'B 107.8(3) . . ?
C3'B C2'B C1'B 101.1(2) . . ?
O3'B C3'B C2'B 116.1(3) . . ?
O3'B C3'B C4'B 113.2(3) . . ?
C2'B C3'B C4'B 101.5(2) . . ?
O1'B C4'B C5'B 111.1(3) . . ?
O1'B C4'B C3'B 103.8(2) . . ?
C5'B C4'B C3'B 116.3(3) . . ?
O5'B C5'B C4'B 113.1(3) . . ?
O2B C2B N3B 120.3(3) . . ?
O2B C2B N1B 121.2(3) . . ?
N3B C2B N1B 118.5(3) . . ?
N4B C4B N3B 118.6(3) . . ?
N4B C4B C5B 120.3(3) . . ?
N3B C4B C5B 121.1(3) . . ?
C6B C5B C4B 118.3(3) . . ?
C5B C6B N1B 120.9(3) . . ?
O1'C C1'C N1C 108.4(2) . . ?
O1'C C1'C C2'C 104.4(2) . . ?
N1C C1'C C2'C 113.1(2) . . ?
O2'C C2'C C3'C 110.3(3) . . ?
O2'C C2'C C1'C 115.2(3) . . ?
C3'C C2'C C1'C 101.8(2) . . ?
O3'C C3'C C4'C 108.3(3) . . ?
O3'C C3'C C2'C 110.6(3) . . ?
C4'C C3'C C2'C 102.8(3) . . ?
O1'C C4'C C3'C 107.3(2) . . ?
O1'C C4'C C5'C 108.4(3) . . ?
C3'C C4'C C5'C 115.7(4) . . ?
O5'C C5'C C4'C 112.6(4) . . ?
O2C C2C N3C 119.9(3) . . ?
O2C C2C N1C 120.8(3) . . ?
N3C C2C N1C 119.4(3) . . ?
N4C C4C N3C 118.5(3) . . ?
N4C C4C C5C 121.1(3) . . ?
N3C C4C C5C 120.3(3) . . ?
C6C C5C C4C 118.2(3) . . ?
C5C C6C N1C 121.0(3) . . ?
O1'D C1'D N1D 108.4(2) . . ?
O1'D C1'D C2'D 107.7(2) . . ?
N1D C1'D C2'D 112.3(2) . . ?
O2'D C2'D C1'D 110.8(3) . . ?
O2'D C2'D C3'D 112.9(3) . . ?
C1'D C2'D C3'D 101.2(2) . . ?
O3'D C3'D C4'D 114.2(3) . . ?
O3'D C3'D C2'D 114.9(3) . . ?
C4'D C3'D C2'D 102.8(2) . . ?
O1'D C4'D C5'D 110.4(3) . . ?
O1'D C4'D C3'D 103.4(2) . . ?
C5'D C4'D C3'D 116.1(3) . . ?
O5'D C5'D C4'D 112.3(4) . . ?
O2D C2D N3D 120.7(3) . . ?
O2D C2D N1D 120.5(3) . . ?
N3D C2D N1D 118.8(3) . . ?
N4D C4D N3D 117.8(3) . . ?
N4D C4D C5D 122.2(3) . . ?
N3D C4D C5D 120.0(3) . . ?
C6D C5D C4D 118.5(3) . . ?
C5D C6D N1D 121.2(3) . . ?
O3 Cl1 O2 117.7(5) . . ?
O3 Cl1 O1E 120.7(7) . . ?
O2 Cl1 O1E 85.2(8) . . ?
O3 Cl1 O4E 117.5(5) . . ?
O2 Cl1 O4E 94.2(5) . . ?
O1E Cl1 O4E 113.8(6) . . ?
O3 Cl1 O4 112.1(4) . . ?
O2 Cl1 O4 112.7(4) . . ?
O1E Cl1 O4 105.5(8) . . ?
O4E Cl1 O4 20.3(5) . . ?
O3 Cl1 O3E 22.8(5) . . ?
O2 Cl1 O3E 140.0(5) . . ?
O1E Cl1 O3E 110.4(6) . . ?
O4E Cl1 O3E 110.8(4) . . ?
O4 Cl1 O3E 98.6(5) . . ?
O3 Cl1 O2E 84.7(7) . . ?
O2 Cl1 O2E 33.5(7) . . ?
O1E Cl1 O2E 108.1(6) . . ?
O4E Cl1 O2E 105.9(6) . . ?
O4 Cl1 O2E 126.0(7) . . ?
O3E Cl1 O2E 107.5(6) . . ?
O3 Cl1 O1 109.2(4) . . ?
O2 Cl1 O1 102.9(4) . . ?
O1E Cl1 O1 17.8(8) . . ?
O4E Cl1 O1 114.0(6) . . ?
O4 Cl1 O1 100.3(4) . . ?
O3E Cl1 O1 94.9(5) . . ?
O2E Cl1 O1 122.8(8) . . ?
O2E O2 Cl1 75.1(5) . . ?
O3E O3 Cl1 81.3(7) . . ?
O4E O4 Cl1 79.0(7) . . ?
O2 O2E Cl1 71.4(5) . . ?
O3 O3E Cl1 75.8(6) . . ?
O4 O4E Cl1 80.7(7) . . ?
O5 Cl2 O7 117.2(5) . . ?
O5 Cl2 O6E 148.6(6) . . ?
O7 Cl2 O6E 84.2(6) . . ?
O5 Cl2 O8E 76.0(5) . . ?
O7 Cl2 O8E 126.8(5) . . ?
O6E Cl2 O8E 110.7(5) . . ?
O5 Cl2 O5E 42.1(5) . . ?
O7 Cl2 O5E 113.7(5) . . ?
O6E Cl2 O5E 109.9(5) . . ?
O8E Cl2 O5E 108.4(4) . . ?
O5 Cl2 O6 112.8(5) . . ?
O7 Cl2 O6 107.0(5) . . ?
O6E Cl2 O6 35.9(6) . . ?
O8E Cl2 O6 114.0(6) . . ?
O5E Cl2 O6 75.4(6) . . ?
O5 Cl2 O8 107.7(5) . . ?
O7 Cl2 O8 106.9(4) . . ?
O6E Cl2 O8 85.2(7) . . ?
O8E Cl2 O8 32.0(5) . . ?
O5E Cl2 O8 137.7(5) . . ?
O6 Cl2 O8 104.2(5) . . ?
O5 Cl2 O7E 95.3(5) . . ?
O7 Cl2 O7E 28.9(4) . . ?
O6E Cl2 O7E 111.2(5) . . ?
O8E Cl2 O7E 105.5(4) . . ?
O5E Cl2 O7E 111.1(4) . . ?
O6 Cl2 O7E 135.6(5) . . ?
O8 Cl2 O7E 98.5(5) . . ?
O5E O5 Cl2 70.5(4) . . ?
O5E O5 O8E 111.6(6) . . ?
Cl2 O5 O8E 52.7(3) . . ?
O6E O6 Cl2 71.0(5) . . ?
O6E O6 O5E 120.9(6) . . ?
Cl2 O6 O5E 52.0(3) . . ?
O7E O7 Cl2 78.9(5) . . ?
O8E O8 Cl2 72.1(5) . . ?
O5 O5E Cl2 67.4(4) . . ?
O5 O5E O6 114.6(6) . . ?
Cl2 O5E O6 52.5(3) . . ?
O6 O6E Cl2 73.2(5) . . ?
O7 O7E Cl2 72.2(5) . . ?
O8 O8E Cl2 75.9(5) . . ?
O8 O8E O5 126.8(6) . . ?
Cl2 O8E O5 51.3(3) . . ?
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 N3A 2.019(3) . ?
Cu1 N3C 2.033(3) . ?
Cu1 N3D 2.037(3) . ?
Cu1 N3B 2.040(3) . ?
Cu1 O2A 2.787(3) . ?
Cu1 O2B 2.771(3) . ?
Cu1 O2C 2.727(3) . ?
Cu1 O2D 2.749(3) . ?
N1A C6A 1.359(4) . ?
N1A C2A 1.377(4) . ?
N1A C1'A 1.485(4) . ?
N3A C4A 1.345(4) . ?
N3A C2A 1.373(4) . ?
N4A C4A 1.326(4) . ?
N1B C6B 1.364(4) . ?
N1B C2B 1.385(4) . ?
N1B C1'B 1.494(4) . ?
N3B C4B 1.348(4) . ?
N3B C2B 1.366(4) . ?
N4B C4B 1.335(5) . ?
N1C C6C 1.366(4) . ?
N1C C2C 1.376(4) . ?
N1C C1'C 1.473(4) . ?
N3C C4C 1.350(4) . ?
N3C C2C 1.361(4) . ?
N4C C4C 1.323(4) . ?
N1D C6D 1.365(4) . ?
N1D C2D 1.380(4) . ?
N1D C1'D 1.485(4) . ?
N3D C4D 1.352(4) . ?
N3D C2D 1.356(4) . ?
N4D C4D 1.323(4) . ?
O1'A C1'A 1.413(4) . ?
O1'A C4'A 1.429(4) . ?
O2'A C2'A 1.413(4) . ?
O3'A C3'A 1.422(4) . ?
O5'A C5'A 1.409(7) . ?
O2A C2A 1.230(4) . ?
O1'B C1'B 1.410(3) . ?
O1'B C4'B 1.446(4) . ?
O2'B C2'B 1.420(4) . ?
O3'B C3'B 1.403(4) . ?
O5'B C5'B 1.410(6) . ?
O2B C2B 1.218(4) . ?
O1'C C1'C 1.403(3) . ?
O1'C C4'C 1.436(4) . ?
O2'C C2'C 1.413(4) . ?
O3'C C3'C 1.416(4) . ?
O5'C C5'C 1.369(8) . ?
O2C C2C 1.240(4) . ?
O1'D C1'D 1.407(4) . ?
O1'D C4'D 1.433(4) . ?
O2'D C2'D 1.414(4) . ?
O3'D C3'D 1.411(4) . ?
O5'D C5'D 1.375(8) . ?
O2D C2D 1.231(4) . ?
C1'A C2'A 1.529(5) . ?
C2'A C3'A 1.520(4) . ?
C3'A C4'A 1.529(4) . ?
C4'A C5'A 1.507(5) . ?
C4A C5A 1.413(5) . ?
C5A C6A 1.339(6) . ?
C1'B C2'B 1.541(4) . ?
C2'B C3'B 1.520(4) . ?
C3'B C4'B 1.522(4) . ?
C4'B C5'B 1.503(5) . ?
C4B C5B 1.406(5) . ?
C5B C6B 1.338(5) . ?
C1'C C2'C 1.536(4) . ?
C2'C C3'C 1.532(4) . ?
C3'C C4'C 1.525(5) . ?
C4'C C5'C 1.528(6) . ?
C4C C5C 1.419(5) . ?
C5C C6C 1.346(5) . ?
C1'D C2'D 1.531(4) . ?
C2'D C3'D 1.534(4) . ?
C3'D C4'D 1.530(4) . ?
C4'D C5'D 1.505(5) . ?
C4D C5D 1.404(5) . ?
C5D C6D 1.338(5) . ?
O4W O4WA 1.196(16) . ?
Cl1 O3 1.400(4) . ?
Cl1 O2 1.403(4) . ?
Cl1 O1E 1.410(5) . ?
Cl1 O4E 1.418(4) . ?
Cl1 O4 1.426(4) . ?
Cl1 O3E 1.427(4) . ?
Cl1 O2E 1.431(5) . ?
Cl1 O1 1.462(4) . ?
O2 O2E 0.818(16) . ?
O3 O3E 0.559(11) . ?
O4 O4E 0.501(12) . ?
Cl2 O5 1.390(4) . ?
Cl2 O7 1.406(4) . ?
Cl2 O6E 1.411(4) . ?
Cl2 O8E 1.417(4) . ?
Cl2 O5E 1.419(4) . ?
Cl2 O6 1.429(4) . ?
Cl2 O8 1.443(4) . ?
Cl2 O7E 1.450(4) . ?
O5 O5E 1.009(11) . ?
O5 O8E 1.728(11) . ?
O6 O6E 0.874(15) . ?
O6 O5E 1.742(11) . ?
O7 O7E 0.713(9) . ?
O8 O8E 0.788(11) . ?
