#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210392.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_7210392
loop_
_publ_author_name
'McDonald, Cecelia'
'Whyte, Teresa'
'Taylor, Stephanie M.'
'Sanz, Sergio'
'Brechin, Euan K.'
'Gaynor, Declan'
'Jones, Leigh F.'
_publ_section_title
;
 Progressive decoration of pentanuclear Cu(ii) 12-metallacrown-4 nodes
 towards targeted 1- and 2D extended networks
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6672
_journal_paper_doi               10.1039/c3ce40859k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C51 H55 Cl2 Cu5 N11 O16'
_chemical_formula_weight         1466.66
_chemical_name_common            '[Cu5(L)4(py)2](ClO4)2.py'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.42(3)
_cell_angle_beta                 80.58(3)
_cell_angle_gamma                61.80(3)
_cell_formula_units_Z            1
_cell_length_a                   11.283(2)
_cell_length_b                   11.482(2)
_cell_length_c                   13.688(3)
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.9032
_cell_volume                     1489.4(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -37.00   52.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4216   37.0000  -30.0000 89
  2 omega  -22.00   14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4216  -77.0000  -60.0000 36
  3 omega   -7.00   93.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8591   77.0000 -180.0000 100
  4 omega   -4.00   31.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8591   77.0000  -60.0000 35
  5 omega  -45.00   45.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8591  -63.0000   50.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0261668000
_diffrn_orient_matrix_UB_12      -0.0336166000
_diffrn_orient_matrix_UB_13      -0.0194985000
_diffrn_orient_matrix_UB_21      -0.0396062000
_diffrn_orient_matrix_UB_22      0.0628719000
_diffrn_orient_matrix_UB_23      -0.0346115000
_diffrn_orient_matrix_UB_31      0.0532694000
_diffrn_orient_matrix_UB_32      -0.0134918000
_diffrn_orient_matrix_UB_33      -0.0371274000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10948
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.9032
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             745
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.042
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+4.7096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                4757
_reflns_number_total             5443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40859k.txt
_cod_data_source_block           cmd165a3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1489.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210392
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu 0.0000 0.5000 0.0000 0.01658(16) Uani 1 2 d S
Cu2 Cu 0.11615(5) 0.48447(4) 0.21139(3) 0.01815(13) Uani 1 1 d .
Cu3 Cu 0.15023(4) 0.17564(4) 0.04229(3) 0.01749(13) Uani 1 1 d .
Cl1 Cl 0.73192(11) 0.58064(12) 0.19358(9) 0.0339(3) Uani 1 1 d .
O1 O 0.0560(3) 0.5836(2) 0.07270(19) 0.0189(5) Uani 1 1 d .
O2 O 0.0696(3) 0.3286(2) 0.10422(19) 0.0181(5) Uani 1 1 d .
O3 O 0.2898(3) 0.1114(3) 0.1364(2) 0.0228(6) Uani 1 1 d .
O4 O -0.0618(3) 0.3322(3) -0.2213(2) 0.0228(6) Uani 1 1 d .
O5 O 0.7598(4) 0.6321(4) 0.0862(3) 0.0502(9) Uani 1 1 d .
O6 O 0.6123(5) 0.6819(4) 0.2262(4) 0.0813(17) Uani 1 1 d .
O7 O 0.7135(5) 0.4648(4) 0.2049(4) 0.0701(13) Uani 1 1 d .
O8 O 0.8423(5) 0.5482(6) 0.2508(3) 0.0704(14) Uani 1 1 d .
N1 N 0.1595(3) 0.3180(3) 0.1713(2) 0.0175(6) Uani 1 1 d .
N2 N 0.3570(3) 0.4111(3) 0.1815(3) 0.0235(7) Uani 1 1 d .
N3 N 0.1321(3) 0.4032(3) 0.3634(2) 0.0224(7) Uani 1 1 d .
N4 N 0.2473(3) 0.0099(3) -0.0188(2) 0.0205(7) Uani 1 1 d .
N5 N 0.0191(3) 0.2749(3) -0.0627(2) 0.0182(6) Uani 1 1 d .
C1 C 0.2700(4) 0.2046(4) 0.1807(3) 0.0182(8) Uani 1 1 d .
C2 C 0.3787(4) 0.1766(4) 0.2458(3) 0.0210(8) Uani 1 1 d .
C3 C 0.4432(4) 0.0438(4) 0.3078(3) 0.0273(9) Uani 1 1 d .
H3 H 0.4166 -0.0227 0.3062 0.033 Uiso 1 1 calc R
C4 C 0.5456(5) 0.0070(5) 0.3716(4) 0.0386(11) Uani 1 1 d .
H4 H 0.5867 -0.0829 0.4152 0.046 Uiso 1 1 calc R
C5 C 0.5869(5) 0.1025(5) 0.3712(4) 0.0428(12) Uani 1 1 d .
H5 H 0.6572 0.0778 0.4146 0.051 Uiso 1 1 calc R
C6 C 0.5274(4) 0.2331(5) 0.3088(4) 0.0351(10) Uani 1 1 d .
H6 H 0.5589 0.2967 0.3084 0.042 Uiso 1 1 calc R
C7 C 0.4221(4) 0.2737(4) 0.2462(3) 0.0232(8) Uani 1 1 d .
C8 C 0.3840(4) 0.4158(4) 0.0712(3) 0.0287(9) Uani 1 1 d .
H8A H 0.4779 0.3975 0.0539 0.043 Uiso 1 1 calc R
H8B H 0.3244 0.5066 0.0303 0.043 Uiso 1 1 calc R
H8C H 0.3676 0.3464 0.0563 0.043 Uiso 1 1 calc R
C9 C 0.3884(5) 0.5107(5) 0.2036(4) 0.0363(11) Uani 1 1 d .
H9A H 0.3762 0.5043 0.2773 0.055 Uiso 1 1 calc R
H9B H 0.3281 0.6031 0.1656 0.055 Uiso 1 1 calc R
H9C H 0.4819 0.4911 0.1827 0.055 Uiso 1 1 calc R
C10 C 0.1061(4) 0.2974(4) 0.4097(3) 0.0283(9) Uani 1 1 d .
H10 H 0.0815 0.2584 0.3692 0.034 Uiso 1 1 calc R
C11 C 0.1136(5) 0.2421(5) 0.5149(3) 0.0364(11) Uani 1 1 d .
H11 H 0.0935 0.1673 0.5459 0.044 Uiso 1 1 calc R
C12 C 0.1505(5) 0.2974(5) 0.5735(3) 0.0380(12) Uani 1 1 d .
H12 H 0.1566 0.2612 0.6458 0.046 Uiso 1 1 calc R
C13 C 0.1785(4) 0.4057(5) 0.5261(3) 0.0341(10) Uani 1 1 d .
H13 H 0.2053 0.4449 0.5650 0.041 Uiso 1 1 calc R
C14 C 0.1674(4) 0.4565(4) 0.4217(3) 0.0283(9) Uani 1 1 d .
H14 H 0.1854 0.5325 0.3894 0.034 Uiso 1 1 calc R
C15 C 0.0073(4) 0.2421(4) -0.1427(3) 0.0183(7) Uani 1 1 d .
C16 C 0.0640(4) 0.0948(4) -0.1403(3) 0.0204(8) Uani 1 1 d .
C17 C 0.0022(4) 0.0668(4) -0.2042(3) 0.0276(9) Uani 1 1 d .
H17 H -0.0647 0.1405 -0.2494 0.033 Uiso 1 1 calc R
C18 C 0.0363(5) -0.0674(5) -0.2034(4) 0.0341(10) Uani 1 1 d .
H18 H -0.0084 -0.0848 -0.2463 0.041 Uiso 1 1 calc R
C19 C 0.1352(5) -0.1737(4) -0.1399(4) 0.0334(10) Uani 1 1 d .
H19 H 0.1590 -0.2654 -0.1385 0.040 Uiso 1 1 calc R
C20 C 0.2001(4) -0.1480(4) -0.0781(3) 0.0291(9) Uani 1 1 d .
H20 H 0.2686 -0.2227 -0.0347 0.035 Uiso 1 1 calc R
C21 C 0.1675(4) -0.0144(4) -0.0776(3) 0.0207(8) Uani 1 1 d .
C22 C 0.3470(4) 0.0453(4) -0.0923(3) 0.0298(9) Uani 1 1 d .
H22A H 0.4080 -0.0327 -0.1202 0.045 Uiso 1 1 calc R
H22B H 0.3991 0.0671 -0.0563 0.045 Uiso 1 1 calc R
H22C H 0.2991 0.1247 -0.1485 0.045 Uiso 1 1 calc R
C23 C 0.3244(5) -0.1130(4) 0.0639(3) 0.0316(10) Uani 1 1 d .
H23A H 0.2629 -0.1461 0.1076 0.047 Uiso 1 1 calc R
H23B H 0.3680 -0.0885 0.1053 0.047 Uiso 1 1 calc R
H23C H 0.3930 -0.1851 0.0331 0.047 Uiso 1 1 calc R
N31 N 0.7959(13) 0.2518(13) 0.4302(10) 0.080(3) Uiso 0.50 1 d PD
C30 C 0.8478(17) 0.1402(18) 0.4971(13) 0.091(5) Uiso 0.50 1 d PD
H30 H 0.9265 0.0629 0.4848 0.109 Uiso 0.50 1 calc PR
C33 C 0.6714(14) 0.2397(15) 0.6171(11) 0.066(3) Uiso 0.50 1 d PD
H33 H 0.6324 0.2342 0.6843 0.079 Uiso 0.50 1 calc PR
C32 C 0.7629(14) 0.1417(15) 0.6117(11) 0.068(4) Uiso 0.50 1 d PD
H32 H 0.7913 0.0634 0.6686 0.082 Uiso 0.50 1 calc PR
C35 C 0.6807(19) 0.350(2) 0.4679(15) 0.096(5) Uiso 0.50 1 d PD
H35 H 0.6372 0.4375 0.4221 0.115 Uiso 0.50 1 calc PR
C34 C 0.622(3) 0.329(3) 0.570(2) 0.132(8) Uiso 0.50 1 d PD
H34 H 0.5405 0.3977 0.5902 0.158 Uiso 0.50 1 calc PR
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
O1 Cu1 O1 180.00(12) 2_565 .
O1 Cu1 O2 88.33(11) 2_565 .
O1 Cu1 O2 91.67(11) . .
O1 Cu1 O2 91.67(11) 2_565 2_565
O1 Cu1 O2 88.33(11) . 2_565
O2 Cu1 O2 180.0(2) . 2_565
O1 Cu2 O4 81.34(11) . 2_565
O1 Cu2 N1 86.58(12) . .
O4 Cu2 N1 167.92(12) 2_565 .
O1 Cu2 N3 166.46(12) . .
O4 Cu2 N3 93.90(13) 2_565 .
N1 Cu2 N3 97.94(13) . .
O1 Cu2 N2 99.19(12) . .
O4 Cu2 N2 99.03(12) 2_565 .
N1 Cu2 N2 82.62(12) . .
N3 Cu2 N2 94.06(13) . .
N5 Cu3 O3 167.01(13) . .
N5 Cu3 O2 90.78(12) . .
O3 Cu3 O2 82.14(11) . .
N5 Cu3 N4 92.67(13) . .
O3 Cu3 N4 94.17(12) . .
O2 Cu3 N4 176.20(12) . .
O7 Cl1 O6 108.8(3) . .
O7 Cl1 O8 111.1(3) . .
O6 Cl1 O8 110.4(3) . .
O7 Cl1 O5 108.9(3) . .
O6 Cl1 O5 109.5(3) . .
O8 Cl1 O5 108.2(2) . .
N5 O1 Cu1 118.5(2) 2_565 .
N5 O1 Cu2 111.71(19) 2_565 .
Cu1 O1 Cu2 117.47(13) . .
N1 O2 Cu1 114.0(2) . .
N1 O2 Cu3 111.25(19) . .
Cu1 O2 Cu3 110.52(12) . .
C1 O3 Cu3 111.3(2) . .
C15 O4 Cu2 110.7(2) . 2_565
C1 N1 O2 111.9(3) . .
C1 N1 Cu2 130.2(3) . .
O2 N1 Cu2 116.6(2) . .
C7 N2 C9 115.0(3) . .
C7 N2 C8 112.3(3) . .
C9 N2 C8 108.8(3) . .
C7 N2 Cu2 105.8(2) . .
C9 N2 Cu2 107.9(3) . .
C8 N2 Cu2 106.6(2) . .
C10 N3 C14 118.1(4) . .
C10 N3 Cu2 121.6(3) . .
C14 N3 Cu2 120.2(3) . .
C21 N4 C23 112.9(3) . .
C21 N4 C22 107.3(3) . .
C23 N4 C22 107.7(3) . .
C21 N4 Cu3 117.6(2) . .
C23 N4 Cu3 108.4(2) . .
C22 N4 Cu3 102.0(2) . .
C15 N5 O1 111.3(3) . 2_565
C15 N5 Cu3 130.3(3) . .
O1 N5 Cu3 116.2(2) 2_565 .
O3 C1 N1 122.6(3) . .
O3 C1 C2 117.6(3) . .
N1 C1 C2 119.8(3) . .
C3 C2 C7 119.0(4) . .
C3 C2 C1 116.6(4) . .
C7 C2 C1 124.5(3) . .
C4 C3 C2 121.2(4) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C6 C5 C4 120.8(4) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 121.2(5) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C2 118.6(4) . .
C6 C7 N2 121.9(4) . .
C2 C7 N2 119.5(3) . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 C11 122.3(4) . .
N3 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C12 C11 C10 118.9(4) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C13 C12 C11 119.0(4) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C14 119.1(4) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
N3 C14 C13 122.6(4) . .
N3 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
O4 C15 N5 122.6(3) . .
O4 C15 C16 118.0(3) . .
N5 C15 C16 119.1(3) . .
C17 C16 C21 118.9(4) . .
C17 C16 C15 115.0(3) . .
C21 C16 C15 126.0(3) . .
C16 C17 C18 121.5(4) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C19 C18 C17 119.2(4) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 120.2(4) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C21 121.7(4) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C20 C21 C16 118.5(4) . .
C20 C21 N4 120.2(4) . .
C16 C21 N4 121.1(3) . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N4 C23 H23A 109.5 . .
N4 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N4 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C30 N31 C35 112.1(16) . .
N31 C30 C32 113.2(15) . .
N31 C30 H30 123.4 . .
C32 C30 H30 123.4 . .
C34 C33 C32 136(3) . .
C34 C33 H33 111.9 . .
C32 C33 H33 111.9 . .
C33 C32 C30 116.8(15) . .
C33 C32 H32 121.6 . .
C30 C32 H32 121.6 . .
N31 C35 C34 126.1(19) . .
N31 C35 H35 117.0 . .
C34 C35 H35 117.0 . .
C33 C34 C35 115(3) . .
C33 C34 H34 122.3 . .
C35 C34 H34 122.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.914(3) 2_565
Cu1 O1 1.914(3) .
Cu1 O2 1.933(3) .
Cu1 O2 1.933(3) 2_565
Cu2 O1 1.936(3) .
Cu2 O4 1.937(3) 2_565
Cu2 N1 1.963(3) .
Cu2 N3 2.006(3) .
Cu2 N2 2.438(3) .
Cu3 N5 1.914(3) .
Cu3 O3 1.917(3) .
Cu3 O2 1.941(3) .
Cu3 N4 2.052(3) .
Cl1 O7 1.401(4) .
Cl1 O6 1.417(4) .
Cl1 O8 1.418(4) .
Cl1 O5 1.453(4) .
O1 N5 1.407(4) 2_565
O2 N1 1.418(4) .
O3 C1 1.297(5) .
O4 C15 1.294(5) .
O4 Cu2 1.937(3) 2_565
N1 C1 1.298(5) .
N2 C7 1.444(5) .
N2 C9 1.467(5) .
N2 C8 1.481(5) .
N3 C10 1.332(6) .
N3 C14 1.341(5) .
N4 C21 1.464(5) .
N4 C23 1.493(5) .
N4 C22 1.503(5) .
N5 C15 1.305(5) .
N5 O1 1.407(4) 2_565
C1 C2 1.489(5) .
C2 C3 1.395(5) .
C2 C7 1.415(6) .
C3 C4 1.386(6) .
C3 H3 0.9500 .
C4 C5 1.377(7) .
C4 H4 0.9500 .
C5 C6 1.376(7) .
C5 H5 0.9500 .
C6 C7 1.390(6) .
C6 H6 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.385(6) .
C10 H10 0.9500 .
C11 C12 1.374(7) .
C11 H11 0.9500 .
C12 C13 1.373(7) .
C12 H12 0.9500 .
C13 C14 1.373(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.491(5) .
C16 C17 1.392(6) .
C16 C21 1.402(6) .
C17 C18 1.397(6) .
C17 H17 0.9500 .
C18 C19 1.371(7) .
C18 H18 0.9500 .
C19 C20 1.378(6) .
C19 H19 0.9500 .
C20 C21 1.400(5) .
C20 H20 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
N31 C30 1.26(2) .
N31 C35 1.40(2) .
C30 C32 1.70(2) .
C30 H30 0.9500 .
C33 C34 0.98(2) .
C33 C32 1.124(18) .
C33 H33 0.9500 .
C32 H32 0.9500 .
C35 C34 1.45(3) .
C35 H35 0.9500 .
C34 H34 0.9500 .
