#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:28:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180264 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/50/7115016.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_7115016
loop_
_publ_author_name
'Cromie, Sarah'
'McKee, Vickie'
'Launay, Frédéric'
_publ_section_title
;
 Site-selectivity in a heterotetranuclear macrocyclic complex
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1918
_journal_paper_doi               10.1039/b106340p
_journal_year                    2001
_chemical_formula_moiety         '[Cu2(H3L)O]2(NO3)2.5H2O'
_chemical_formula_sum            'C56 H80 Cu4.12 N10 O21'
_chemical_formula_weight         1491.08
_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                104.9740(10)
_cell_angle_beta                 100.7550(10)
_cell_angle_gamma                111.1870(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2527(7)
_cell_length_b                   13.2136(8)
_cell_length_c                   13.8116(9)
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      3.11
_cell_volume                     1758.16(19)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega rotation with narrow scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10912
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             773
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0559
_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)+(0.1070P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                4433
_reflns_number_total             6465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106340p.txt
_cod_data_source_block           fl140sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1758.15(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115016
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36993(5) 0.47763(5) 0.54235(4) 0.03568(17) Uani 1 1 d . . .
Cu2 Cu 0.49397(5) 0.31179(5) 0.54732(4) 0.03564(17) Uani 1 1 d . . .
Cu2' Cu 0.3775(17) 0.2096(15) 0.3291(13) 0.035(4) Uiso 0.03 1 d P . .
Cu1' Cu 0.2625(19) 0.3787(17) 0.3303(15) 0.045(4) Uiso 0.03 1 d P B .
O1 O 0.2459(3) 0.4797(3) 0.4250(2) 0.0414(7) Uani 1 1 d . . .
C1 C 0.1702(4) 0.5358(4) 0.4307(3) 0.0354(9) Uani 1 1 d . B .
C2 C 0.0792(4) 0.5217(4) 0.3370(4) 0.0396(10) Uani 1 1 d . . .
C3 C 0.0040(4) 0.5877(4) 0.3405(4) 0.0453(11) Uani 1 1 d . B .
H3 H -0.0533 0.5800 0.2765 0.054 Uiso 1 1 calc R . .
C4 C 0.0117(4) 0.6624(4) 0.4339(4) 0.0470(12) Uani 1 1 d . . .
C5 C -0.0677(5) 0.7339(5) 0.4358(5) 0.0620(15) Uani 1 1 d . B .
H5A H -0.0335 0.7908 0.4025 0.093 Uiso 1 1 calc R . .
H5B H -0.0583 0.7745 0.5090 0.093 Uiso 1 1 calc R . .
H5C H -0.1625 0.6826 0.3971 0.093 Uiso 1 1 calc R . .
C6 C 0.0934(4) 0.6708(4) 0.5233(4) 0.0414(11) Uani 1 1 d . B .
H6 H 0.0977 0.7212 0.5882 0.050 Uiso 1 1 calc R . .
C7 C 0.1729(4) 0.6096(4) 0.5264(4) 0.0346(9) Uani 1 1 d . . .
C8 C 0.2545(4) 0.6276(4) 0.6288(4) 0.0405(10) Uani 1 1 d . B .
H8 H 0.2492 0.6799 0.6878 0.049 Uiso 1 1 calc R . .
N1 N 0.3333(4) 0.5807(3) 0.6486(3) 0.0433(9) Uani 1 1 d . . .
C9 C 0.4107(6) 0.6169(5) 0.7595(4) 0.0667(16) Uani 1 1 d . B .
H9A H 0.5037 0.6728 0.7715 0.080 Uiso 1 1 calc R . .
H9B H 0.3713 0.6578 0.8046 0.080 Uiso 1 1 calc R . .
C10 C 0.4151(7) 0.5213(6) 0.7922(4) 0.0717(17) Uani 1 1 d . . .
H10A H 0.3220 0.4607 0.7706 0.086 Uiso 1 1 calc R B .
H10B H 0.4492 0.5506 0.8702 0.086 Uiso 1 1 calc R . .
C11 C 0.4975(5) 0.4653(5) 0.7509(3) 0.0489(12) Uani 1 1 d . B .
H11 H 0.5899 0.5288 0.7724 0.059 Uiso 1 1 calc R . .
O2 O 0.4526(3) 0.4207(3) 0.6383(2) 0.0440(7) Uani 1 1 d . . .
C12 C 0.5114(7) 0.3774(6) 0.7939(4) 0.0734(18) Uani 1 1 d . . .
H12A H 0.5332 0.4096 0.8715 0.088 Uiso 1 1 calc R B .
H12B H 0.4234 0.3088 0.7666 0.088 Uiso 1 1 calc R . .
C13 C 0.6125(6) 0.3377(5) 0.7705(4) 0.0605(15) Uani 1 1 d . B .
H13A H 0.6163 0.2840 0.8081 0.073 Uiso 1 1 calc R . .
H13B H 0.7010 0.4058 0.7995 0.073 Uiso 1 1 calc R . .
N2 N 0.5905(4) 0.2779(3) 0.6567(3) 0.0432(9) Uani 1 1 d . . .
C14 C 0.6474(4) 0.2100(4) 0.6377(4) 0.0434(11) Uani 1 1 d . B .
H14 H 0.6999 0.2053 0.6974 0.052 Uiso 1 1 calc R . .
C15 C 0.6407(4) 0.1400(4) 0.5358(4) 0.0362(9) Uani 1 1 d . . .
C16 C 0.7136(4) 0.0731(4) 0.5355(5) 0.0490(12) Uani 1 1 d . B .
H16 H 0.7663 0.0793 0.6010 0.059 Uiso 1 1 calc R . .
C17 C 0.7117(5) -0.0009(4) 0.4439(5) 0.0508(13) Uani 1 1 d . . .
C18 C 0.7940(6) -0.0703(5) 0.4488(6) 0.0696(17) Uani 1 1 d . B .
H18A H 0.8571 -0.0396 0.5200 0.104 Uiso 1 1 calc R . .
H18B H 0.8439 -0.0638 0.3979 0.104 Uiso 1 1 calc R . .
H18C H 0.7339 -0.1520 0.4317 0.104 Uiso 1 1 calc R . .
C19 C 0.6337(5) -0.0122(4) 0.3506(4) 0.0489(12) Uani 1 1 d . B .
H19 H 0.6306 -0.0640 0.2869 0.059 Uiso 1 1 calc R . .
C20 C 0.5564(5) 0.0521(4) 0.3464(4) 0.0403(10) Uani 1 1 d . . .
C21 C 0.5603(4) 0.1310(4) 0.4395(4) 0.0376(10) Uani 1 1 d . B .
O3 O 0.4930(3) 0.1931(3) 0.4335(2) 0.0391(7) Uani 1 1 d . B .
C22 C 0.4741(6) 0.0302(5) 0.2451(4) 0.0630(15) Uani 1 1 d . B .
H22 H 0.4768 -0.0257 0.1874 0.076 Uiso 1 1 calc R A 1
N3 N 0.3967(6) 0.0776(5) 0.2231(3) 0.0815(19) Uani 0.733(7) 1 d PU B 1
C23 C 0.3334(10) 0.0612(9) 0.1105(7) 0.082(3) Uiso 0.733(7) 1 d PU B 1
H23A H 0.3947 0.1223 0.0910 0.098 Uiso 0.733(7) 1 calc PR B 1
H23B H 0.3210 -0.0149 0.0635 0.098 Uiso 0.733(7) 1 calc PR B 1
C24 C 0.2030(10) 0.0663(8) 0.0937(7) 0.068(2) Uiso 0.733(7) 1 d PU B 1
H24A H 0.1499 0.0180 0.1283 0.082 Uiso 0.733(7) 1 calc PR B 1
H24B H 0.1544 0.0309 0.0171 0.082 Uiso 0.733(7) 1 calc PR B 1
C25 C 0.2078(8) 0.1846(7) 0.1335(6) 0.0545(19) Uiso 0.733(7) 1 d PU B 1
H25 H 0.2838 0.2389 0.1178 0.065 Uiso 0.733(7) 1 calc PR B 1
O4 O 0.2409(4) 0.2183(4) 0.2472(3) 0.0699(13) Uani 0.733(7) 1 d PU B 1
C26 C 0.0872(9) 0.1965(7) 0.0886(6) 0.0576(19) Uiso 0.733(7) 1 d PU B 1
H26A H 0.0175 0.1584 0.1184 0.069 Uiso 0.733(7) 1 calc PR B 1
H26B H 0.0543 0.1526 0.0118 0.069 Uiso 0.733(7) 1 calc PR B 1
C27 C 0.0987(10) 0.3189(8) 0.1049(7) 0.053(2) Uani 0.733(7) 1 d PU B 1
H27A H 0.1758 0.3630 0.0846 0.064 Uiso 0.733(7) 1 calc PR B 1
H27B H 0.0164 0.3146 0.0595 0.064 Uiso 0.733(7) 1 calc PR B 1
N4 N 0.1169(5) 0.3778(4) 0.2140(3) 0.0583(13) Uani 0.733(7) 1 d PU B 1
N3' N 0.3967(6) 0.0776(5) 0.2231(3) 0.0815(19) Uani 0.27 1 d PU B 2
C23' C 0.2680(19) -0.0030(17) 0.1227(14) 0.047(5) Uiso 0.267(7) 1 d PU B 2
H23C H 0.1896 -0.0457 0.1424 0.057 Uiso 0.267(7) 1 calc PR B 2
H23D H 0.2852 -0.0589 0.0707 0.057 Uiso 0.267(7) 1 calc PR B 2
C24' C 0.2489(17) 0.0927(14) 0.0801(11) 0.025(3) Uiso 0.267(7) 1 d PU B 2
H24C H 0.3364 0.1598 0.0984 0.030 Uiso 0.267(7) 1 calc PR B 2
H24D H 0.2081 0.0600 0.0025 0.030 Uiso 0.267(7) 1 calc PR B 2
C25' C 0.1532(18) 0.1317(16) 0.1348(12) 0.037(4) Uiso 0.267(7) 1 d PU B 2
H25' H 0.0643 0.0700 0.1267 0.045 Uiso 0.267(7) 1 calc PR B 2
O4' O 0.2409(4) 0.2183(4) 0.2472(3) 0.0699(13) Uani 0.27 1 d PU B 2
C26' C 0.1540(18) 0.2284(15) 0.0780(13) 0.036(4) Uiso 0.267(7) 1 d PU B 2
H26C H 0.2435 0.2953 0.1050 0.043 Uiso 0.267(7) 1 calc PR B 2
H26D H 0.1306 0.1929 0.0005 0.043 Uiso 0.267(7) 1 calc PR B 2
C27' C 0.055(3) 0.265(2) 0.1049(19) 0.054(7) Uani 0.267(7) 1 d PU B 2
H27C H -0.0161 0.1995 0.1127 0.065 Uiso 0.267(7) 1 calc PR B 2
H27D H 0.0137 0.2836 0.0464 0.065 Uiso 0.267(7) 1 calc PR B 2
N4' N 0.1169(5) 0.3778(4) 0.2140(3) 0.0583(13) Uani 0.27 1 d PU B 2
C28 C 0.0599(5) 0.4459(4) 0.2356(4) 0.0489(12) Uani 1 1 d . B .
H28 H -0.0014 0.4452 0.1777 0.059 Uiso 1 1 calc R C 1
O5 O 0.4228(3) 0.3743(3) 0.4517(2) 0.0364(7) Uani 1 1 d . . .
N11 N -0.2430(9) 0.1193(8) 0.1631(7) 0.111(3) Uani 1 1 d . . .
O11 O -0.3614(8) 0.0836(7) 0.1096(6) 0.157(3) Uani 1 1 d . . .
O12 O -0.1679(9) 0.2143(7) 0.1900(8) 0.218(5) Uani 1 1 d . . .
O13 O -0.2136(9) 0.0401(8) 0.1738(7) 0.156(3) 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'
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'
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
O2 Cu1 O5 77.15(12) . .
O2 Cu1 N1 95.59(14) . .
O5 Cu1 N1 172.43(14) . .
O2 Cu1 O1 160.67(14) . .
O5 Cu1 O1 93.64(12) . .
N1 Cu1 O1 93.94(14) . .
O2 Cu1 O5 95.67(12) . 2_666
O5 Cu1 O5 83.37(12) . 2_666
N1 Cu1 O5 95.33(14) . 2_666
O1 Cu1 O5 100.15(12) . 2_666
O2 Cu1 Cu1' 128.0(4) . .
O5 Cu1 Cu1' 55.1(4) . .
N1 Cu1 Cu1' 132.5(4) . .
O1 Cu1 Cu1' 38.8(4) . .
O5 Cu1 Cu1' 97.6(4) 2_666 .
O2 Cu1 Cu2 38.29(9) . .
O5 Cu1 Cu2 38.97(8) . .
N1 Cu1 Cu2 133.86(12) . .
O1 Cu1 Cu2 129.53(9) . .
O5 Cu1 Cu2 91.62(7) 2_666 .
Cu1' Cu1 Cu2 91.3(4) . .
O2 Cu2 O3 165.83(13) . .
O2 Cu2 O5 78.18(12) . .
O3 Cu2 O5 91.54(12) . .
O2 Cu2 N2 96.71(15) . .
O3 Cu2 N2 94.94(14) . .
O5 Cu2 N2 169.51(15) . .
O2 Cu2 Cu2' 125.2(4) . .
O3 Cu2 Cu2' 41.8(4) . .
O5 Cu2 Cu2' 51.8(4) . .
N2 Cu2 Cu2' 136.2(4) . .
O2 Cu2 Cu1 39.00(9) . .
O3 Cu2 Cu1 129.54(9) . .
O5 Cu2 Cu1 39.29(8) . .
N2 Cu2 Cu1 135.46(12) . .
Cu2' Cu2 Cu1 87.8(4) . .
O2 Cu2 O1 86.74(11) . 2_666
O3 Cu2 O1 101.28(10) . 2_666
O5 Cu2 O1 80.44(11) . 2_666
N2 Cu2 O1 90.19(13) . 2_666
Cu2' Cu2 O1 103.2(3) . 2_666
Cu1 Cu2 O1 84.00(5) . 2_666
O4 Cu2' O3 166.5(10) . .
O4 Cu2' N3 100.8(8) . .
O3 Cu2' N3 86.3(7) . .
O4 Cu2' O5 91.2(7) . .
O3 Cu2' O5 84.6(6) . .
N3 Cu2' O5 162.8(9) . .
O4 Cu2' Cu2 128.8(8) . .
O3 Cu2' Cu2 43.0(4) . .
N3 Cu2' Cu2 129.2(8) . .
O5 Cu2' Cu2 43.5(3) . .
O4 Cu2' Cu1' 42.4(5) . .
O3 Cu2' Cu1' 133.3(8) . .
N3 Cu2' Cu1' 139.9(8) . .
O5 Cu2' Cu1' 49.1(5) . .
Cu2 Cu2' Cu1' 90.5(6) . .
O1 Cu1' O4 156.8(12) . .
O1 Cu1' N4 92.0(9) . .
O4 Cu1' N4 94.1(8) . .
O1 Cu1' O5 90.5(8) . .
O4 Cu1' O5 83.7(7) . .
N4 Cu1' O5 177.5(10) . .
O1 Cu1' Cu1 45.7(5) . .
O4 Cu1' Cu1 123.1(9) . .
N4 Cu1' Cu1 137.5(9) . .
O5 Cu1' Cu1 45.0(4) . .
O1 Cu1' Cu2' 135.3(10) . .
O4 Cu1' Cu2' 36.4(5) . .
N4 Cu1' Cu2' 130.1(9) . .
O5 Cu1' Cu2' 47.6(5) . .
Cu1 Cu1' Cu2' 90.4(7) . .
C1 O1 Cu1' 137.3(7) . .
C1 O1 Cu1 126.9(3) . .
Cu1' O1 Cu1 95.5(7) . .
O1 C1 C7 123.6(4) . .
O1 C1 C2 119.3(4) . .
C7 C1 C2 117.1(4) . .
C1 C2 C3 120.2(4) . .
C1 C2 C28 123.6(4) . .
C3 C2 C28 116.2(4) . .
C4 C3 C2 121.8(4) . .
C6 C4 C3 117.6(4) . .
C6 C4 C5 121.4(5) . .
C3 C4 C5 121.0(5) . .
C4 C6 C7 124.1(5) . .
C6 C7 C1 119.0(4) . .
C6 C7 C8 117.3(4) . .
C1 C7 C8 123.7(4) . .
N1 C8 C7 127.0(4) . .
C8 N1 C9 116.9(4) . .
C8 N1 Cu1 124.8(3) . .
C9 N1 Cu1 118.1(3) . .
C10 C9 N1 114.1(5) . .
C9 C10 C11 117.0(5) . .
O2 C11 C12 111.4(4) . .
O2 C11 C10 110.7(4) . .
C12 C11 C10 115.8(5) . .
C11 O2 Cu2 127.4(3) . .
C11 O2 Cu1 128.8(3) . .
Cu2 O2 Cu1 102.71(13) . .
C13 C12 C11 116.6(5) . .
C12 C13 N2 116.0(4) . .
C14 N2 C13 115.5(4) . .
C14 N2 Cu2 123.0(3) . .
C13 N2 Cu2 121.4(3) . .
N2 C14 C15 127.1(4) . .
C16 C15 C21 119.7(4) . .
C16 C15 C14 116.5(4) . .
C21 C15 C14 123.7(4) . .
C17 C16 C15 122.5(5) . .
C19 C17 C16 118.8(4) . .
C19 C17 C18 121.2(5) . .
C16 C17 C18 120.0(5) . .
C17 C19 C20 121.0(5) . .
C21 C20 C22 122.6(4) . .
C21 C20 C19 120.9(4) . .
C22 C20 C19 116.5(4) . .
O3 C21 C15 123.1(4) . .
O3 C21 C20 119.9(4) . .
C15 C21 C20 117.0(4) . .
C21 O3 Cu2' 137.9(6) . .
C21 O3 Cu2 126.9(3) . .
Cu2' O3 Cu2 95.2(5) . .
N3 C22 C20 127.1(5) . .
C22 N3 C23 121.0(6) . .
C22 N3 Cu2' 126.0(6) . .
C23 N3 Cu2' 111.6(7) . .
C24 C23 N3 112.5(8) . .
C23 C24 C25 116.0(9) . .
O4 C25 C26 111.0(6) . .
O4 C25 C24 106.3(7) . .
C26 C25 C24 116.3(7) . .
C25 O4 Cu2' 124.0(7) . .
C25 O4 Cu1' 117.7(7) . .
Cu2' O4 Cu1' 101.2(8) . .
C25 C26 C27 118.0(8) . .
N4 C27 C26 109.8(7) . .
C28 N4 C27 118.6(5) . .
C28 N4 Cu1' 120.9(6) . .
C27 N4 Cu1' 119.3(7) . .
C25' C24' C23' 106.5(15) . .
C24' C25' C26' 95.4(13) . .
C27' C26' C25' 105.4(15) . .
N4 C28 C2 126.8(4) . .
Cu2 O5 Cu1 101.74(13) . .
Cu2 O5 Cu2' 84.7(5) . .
Cu1 O5 Cu2' 152.1(5) . .
Cu2 O5 Cu1' 155.4(5) . .
Cu1 O5 Cu1' 79.9(5) . .
Cu2' O5 Cu1' 83.3(7) . .
Cu2 O5 Cu1 99.22(12) . 2_666
Cu1 O5 Cu1 96.63(12) . 2_666
Cu2' O5 Cu1 109.2(5) . 2_666
Cu1' O5 Cu1 105.0(5) . 2_666
Cu2 O5 Cu2 133.96(12) . 2_666
Cu1 O5 Cu2 58.24(7) . 2_666
Cu2' O5 Cu2 133.5(5) . 2_666
Cu1' O5 Cu2 67.9(5) . 2_666
Cu1 O5 Cu2 50.22(5) 2_666 2_666
O12 N11 O13 124.6(12) . .
O12 N11 O11 121.9(13) . .
O13 N11 O11 113.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.936(3) .
Cu1 O5 1.941(3) .
Cu1 N1 1.943(4) .
Cu1 O1 1.945(3) .
Cu1 O5 2.413(3) 2_666
Cu1 Cu1' 2.703(19) .
Cu1 Cu2 3.0013(7) .
Cu2 O2 1.906(3) .
Cu2 O3 1.907(3) .
Cu2 O5 1.928(3) .
Cu2 N2 1.937(4) .
Cu2 Cu2' 2.787(17) .
Cu2 O1 3.084(3) 2_666
Cu2' O4 1.789(18) .
Cu2' O3 1.867(18) .
Cu2' N3 2.075(17) .
Cu2' O5 2.199(17) .
Cu2' Cu1' 2.96(3) .
Cu1' O1 1.701(19) .
Cu1' O4 2.03(2) .
Cu1' N4 2.06(2) .
Cu1' O5 2.25(2) .
O1 C1 1.317(5) .
C1 C7 1.413(6) .
C1 C2 1.414(6) .
C2 C3 1.416(6) .
C2 C28 1.421(7) .
C3 C4 1.373(7) .
C4 C6 1.346(7) .
C4 C5 1.515(6) .
C6 C7 1.409(6) .
C7 C8 1.443(7) .
C8 N1 1.280(6) .
N1 C9 1.468(6) .
C9 C10 1.461(8) .
C10 C11 1.485(7) .
C11 O2 1.428(5) .
C11 C12 1.477(7) .
C12 C13 1.467(8) .
C13 N2 1.492(6) .
N2 C14 1.281(6) .
C14 C15 1.442(7) .
C15 C16 1.407(6) .
C15 C21 1.412(6) .
C16 C17 1.375(7) .
C17 C19 1.356(8) .
C17 C18 1.525(6) .
C19 C20 1.422(6) .
C20 C21 1.413(6) .
C20 C22 1.419(7) .
C21 O3 1.309(5) .
C22 N3 1.280(7) .
N3 C23 1.508(10) .
C23 C24 1.471(13) .
C24 C25 1.494(12) .
C25 O4 1.451(8) .
C25 C26 1.464(11) .
C26 C27 1.528(12) .
C27 N4 1.443(9) .
N4 C28 1.288(6) .
C23' C24' 1.59(3) .
C24' C25' 1.58(2) .
C25' C26' 1.66(3) .
C26' C27' 1.43(4) .
O5 Cu1 2.413(3) 2_666
O5 Cu2 3.904(3) 2_666
N11 O12 1.142(9) .
N11 O13 1.240(11) .
N11 O11 1.242(11) .
