#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:15:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179834 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013044.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_7013044
loop_
_publ_author_name
'Gudneppanavar Rajsekhar'
'Ajay K. Sah'
'Chebrolu P. Rao'
'Philippe Guionneau'
'Muktha Bharathy'
'T. N. GuruRow'
_publ_section_title
;
 Bis-(μ-saccharide-C-2-oxo) dinuclear Cu(II) complexes of
 4,6-O-butylidene/ethylidene-N-(α-hydroxynaphthylidene/o-hydroxybenzylidene/5-bromo-o-hydroxybenzylidene)-β-D-glucopyranosylamine:
 structural aspects and data correlations
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3126
_journal_page_last               3135
_journal_paper_doi               10.1039/b303729k
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H44 Cu2 N4 O12'
_chemical_formula_sum            'C52 H44 Cu2 N4 O12'
_chemical_formula_weight         1044.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'May 25 07:56:53 2003'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 100.318(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.143(9)
_cell_length_b                   17.542(2)
_cell_length_c                   13.495(6)
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      1.53
_cell_volume                     2595(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1996)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.176
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       -14
_diffrn_reflns_limit_l_min       14
_diffrn_reflns_number            7885
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        22
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.7154
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.048(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.176
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1534P)²+0.0248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.156
_refine_ls_wR_factor_ref         0.2
_reflns_number_gt                5570
_reflns_number_total             7885
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b303729k.txt
_cod_data_source_block           gr3_m
_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      'P 21'
_cod_database_code               7013044
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+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 1.0775(2) 0.64929(13) 0.74532(19) 0.0552(9) Uani 1 1 d . . .
Cu2 Cu 0.9101(2) 0.78246(13) 0.76190(18) 0.0522(8) Uani 1 1 d . . .
O5 O 0.9596(12) 0.4983(8) 0.9388(9) 0.049(4) Uani 1 1 d . . .
O8 O 0.8029(12) 0.4578(8) 1.1531(8) 0.062(4) Uani 1 1 d . . .
O7 O 0.7690(13) 0.5870(8) 1.1071(9) 0.055(4) Uani 1 1 d . . .
O1 O 0.9780(13) 0.6932(8) 0.8444(9) 0.050(4) Uani 1 1 d . . .
O26 O 1.2525(13) 0.9754(8) 0.4023(9) 0.072(4) Uani 1 1 d . . .
O3 O 1.1489(13) 0.5979(9) 0.6432(10) 0.049(4) Uani 1 1 d . . .
O11 O 1.2548(13) 0.8416(9) 0.4266(10) 0.064(5) Uani 1 1 d . . .
O2 O 1.0066(11) 0.7355(8) 0.6687(8) 0.039(4) Uani 1 1 d . . .
O9 O 1.1294(14) 0.7072(7) 0.4883(9) 0.071(4) Uani 1 1 d . . .
H9 H 1.1362 0.6721 0.5291 0.106 Uiso 1 1 calc R . .
N3 N 1.0697(13) 0.5539(11) 0.8168(11) 0.040(5) Uani 1 1 d . . .
O10 O 1.0348(12) 0.9299(9) 0.5689(10) 0.057(5) Uani 1 1 d . . .
O6 O 0.7761(12) 0.7069(7) 0.9637(10) 0.070(4) Uani 1 1 d . . .
H6 H 0.7980 0.7394 0.9271 0.105 Uiso 1 1 calc R . .
N4 N 0.9398(14) 0.8793(12) 0.7034(12) 0.049(5) Uani 1 1 d . . .
C11 C 1.0085(17) 0.5666(13) 0.9095(14) 0.053(6) Uani 1 1 d . . .
H11 H 1.0722 0.5830 0.9652 0.064 Uiso 1 1 calc R . .
C29 C 1.1312(18) 0.7771(15) 0.5395(16) 0.052(6) Uani 1 1 d . . .
H29 H 1.2046 0.7773 0.5919 0.062 Uiso 1 1 calc R . .
C41 C 0.686(2) 1.0005(17) 0.9475(17) 0.073(8) Uani 1 1 d . . .
H41 H 0.6399 1.0117 0.9966 0.088 Uiso 1 1 calc R . .
C2 C 0.8627(16) 0.6481(14) 0.9796(13) 0.043(6) Uani 1 1 d . . .
H2 H 0.9283 0.6668 1.0322 0.052 Uiso 1 1 calc R . .
C9 C 0.9143(17) 0.5145(11) 1.0333(13) 0.049(5) Uani 1 1 d . . .
C1 C 0.9260(14) 0.6303(11) 0.8836(13) 0.037(5) Uani 1 1 d . . .
H1 H 0.8608 0.6122 0.8302 0.044 Uiso 1 1 calc R . .
C36 C 1.1407(17) 0.9223(11) 0.5211(14) 0.053(5) Uani 1 1 d . . .
H36 H 1.2136 0.9250 0.5737 0.063 Uiso 1 1 calc R . .
O4 O 0.8397(13) 0.8338(10) 0.8668(11) 0.056(4) Uani 1 1 d . . .
C47 C 0.7674(17) 1.0398(14) 0.7968(15) 0.051(7) Uani 1 1 d . . .
C28 C 1.0237(14) 0.7910(13) 0.5914(12) 0.044(5) Uani 1 1 d . . .
H28 H 0.9497 0.7909 0.5398 0.053 Uiso 1 1 calc R . .
C3 C 0.8188(16) 0.5795(14) 1.0193(14) 0.043(6) Uani 1 1 d . . .
H3 H 0.7518 0.5616 0.9674 0.052 Uiso 1 1 calc R . .
C35 C 1.147(2) 0.9864(14) 0.4483(16) 0.072(8) Uani 1 1 d . . .
H35A H 1.0734 0.9868 0.3970 0.086 Uiso 1 1 calc R . .
H35B H 1.1522 1.0348 0.4835 0.086 Uiso 1 1 calc R . .
C40 C 0.7352(17) 0.9267(16) 0.9465(15) 0.061(7) Uani 1 1 d . . .
H40 H 0.7264 0.8921 0.9969 0.073 Uiso 1 1 calc R . .
C30 C 1.1406(17) 0.8468(13) 0.4703(16) 0.048(6) Uani 1 1 d . . .
H30 H 1.0708 0.8453 0.4147 0.057 Uiso 1 1 calc R . .
C13 C 1.1655(17) 0.4674(13) 0.7091(15) 0.037(5) Uani 1 1 d . . .
C8 C 0.8582(17) 0.4411(12) 1.0631(13) 0.042(6) Uani 1 1 d . . .
H8A H 0.7962 0.4231 1.0082 0.051 Uiso 1 1 calc R . .
H8B H 0.9203 0.4020 1.0787 0.051 Uiso 1 1 calc R . .
C31 C 1.2565(18) 0.9043(15) 0.3587(15) 0.053(6) Uani 1 1 d . . .
H31 H 1.1841 0.8998 0.3058 0.063 Uiso 1 1 calc R . .
C19 C 1.2669(19) 0.3736(14) 0.6169(17) 0.052(6) Uani 1 1 d . . .
C5 C 0.667(2) 0.5321(14) 1.2348(16) 0.071(7) Uani 1 1 d . . .
H5A H 0.7342 0.5384 1.2908 0.085 Uiso 1 1 calc R . .
H5B H 0.6196 0.5788 1.2288 0.085 Uiso 1 1 calc R . .
C12 C 1.1021(17) 0.4874(16) 0.7948(14) 0.051(7) Uani 1 1 d . . .
H12 H 1.0849 0.4476 0.8355 0.061 Uiso 1 1 calc R . .
C4 C 0.7198(17) 0.5217(14) 1.1385(16) 0.053(7) Uani 1 1 d . . .
H4 H 0.6518 0.5072 1.0852 0.064 Uiso 1 1 calc R . .
C18 C 1.310(2) 0.2996(18) 0.6030(18) 0.081(8) Uani 1 1 d . . .
H18 H 1.3474 0.2891 0.5480 0.097 Uiso 1 1 calc R . .
C46 C 0.782(2) 1.0997(15) 0.7275(17) 0.061(7) Uani 1 1 d . . .
H46 H 0.8260 1.0904 0.6764 0.073 Uiso 1 1 calc R . .
C32 C 1.3669(18) 0.8986(14) 0.3085(14) 0.064(6) Uani 1 1 d . . .
H32A H 1.4389 0.9060 0.3598 0.076 Uiso 1 1 calc R . .
H32B H 1.3704 0.8471 0.2832 0.076 Uiso 1 1 calc R . .
C17 C 1.298(3) 0.2449(17) 0.668(2) 0.111(11) Uani 1 1 d . . .
H17 H 1.3300 0.1968 0.6597 0.134 Uiso 1 1 calc R . .
C49 C 0.897(2) 0.9461(13) 0.7215(15) 0.053(6) Uani 1 1 d . . .
H49 H 0.9195 0.9875 0.6857 0.064 Uiso 1 1 calc R . .
C21 C 1.246(2) 0.5024(13) 0.5587(14) 0.063(8) Uani 1 1 d . . .
H21 H 1.2591 0.5383 0.5112 0.076 Uiso 1 1 calc R . .
C14 C 1.206(2) 0.3926(14) 0.6979(14) 0.053(6) Uani 1 1 d . . .
C7 C 0.527(2) 0.4898(16) 1.3523(15) 0.076(8) Uani 1 1 d . . .
H7A H 0.5889 0.4996 1.4098 0.113 Uiso 1 1 calc R . .
H7B H 0.4763 0.4484 1.3671 0.113 Uiso 1 1 calc R . .
H7C H 0.4774 0.5346 1.3366 0.113 Uiso 1 1 calc R . .
C37 C 1.0351(17) 0.8693(10) 0.6409(11) 0.040(5) Uani 1 1 d . . .
C42 C 0.702(2) 1.0595(14) 0.8778(16) 0.057(7) Uani 1 1 d . . .
C6 C 0.588(2) 0.4681(14) 1.2594(16) 0.063(7) Uani 1 1 d . . .
H6A H 0.6365 0.4224 1.2749 0.075 Uiso 1 1 calc R . .
H6B H 0.5247 0.4574 1.2015 0.075 Uiso 1 1 calc R . .
C20 C 1.2845(19) 0.4321(13) 0.5473(15) 0.049(6) Uani 1 1 d . . .
H20 H 1.3233 0.4208 0.4936 0.059 Uiso 1 1 calc R . .
C15 C 1.194(3) 0.3313(16) 0.7668(19) 0.080(8) Uani 1 1 d . . .
H15 H 1.1568 0.3403 0.8222 0.097 Uiso 1 1 calc R . .
C33 C 1.375(2) 0.9524(17) 0.2235(17) 0.090(10) Uani 1 1 d . . .
H33A H 1.3004 0.9479 0.1743 0.108 Uiso 1 1 calc R . .
H33B H 1.3782 1.0040 0.2498 0.108 Uiso 1 1 calc R . .
C45 C 0.732(2) 1.1707(14) 0.7354(18) 0.081(8) Uani 1 1 d . . .
H45 H 0.7398 1.2084 0.6886 0.097 Uiso 1 1 calc R . .
C22 C 1.184(2) 0.5287(16) 0.6394(15) 0.054(7) Uani 1 1 d . . .
C43 C 0.650(2) 1.1310(13) 0.8829(18) 0.079(8) Uani 1 1 d . . .
H43 H 0.6033 1.1408 0.9320 0.095 Uiso 1 1 calc R . .
C16 C 1.238(3) 0.258(2) 0.751(2) 0.125(14) Uani 1 1 d . . .
H16 H 1.2284 0.2178 0.7948 0.150 Uiso 1 1 calc R . .
C44 C 0.667(3) 1.1866(18) 0.817(2) 0.105(10) Uani 1 1 d . . .
H44 H 0.6366 1.2352 0.8241 0.125 Uiso 1 1 calc R . .
C34 C 1.478(2) 0.942(2) 0.171(2) 0.119(12) Uani 1 1 d . . .
H34A H 1.5520 0.9386 0.2196 0.178 Uiso 1 1 calc R . .
H34B H 1.4825 0.9851 0.1278 0.178 Uiso 1 1 calc R . .
H34C H 1.4664 0.8964 0.1318 0.178 Uiso 1 1 calc R . .
N2 N 0.7185(14) 0.7383(11) 0.6820(12) 0.057(5) Uiso 1 1 d . . .
N1 N 1.2640(15) 0.6959(11) 0.8229(13) 0.064(5) Uiso 1 1 d . . .
C23 C 0.7035(16) 0.6711(10) 0.6346(12) 0.045(5) Uiso 1 1 d . . .
C25 C 0.492(2) 0.6953(15) 0.5727(18) 0.089(8) Uiso 1 1 d . . .
C50 C 1.367(2) 0.6534(18) 0.8193(18) 0.087(8) Uiso 1 1 d . . .
C51 C 1.483(2) 0.6846(13) 0.8648(16) 0.075(7) Uiso 1 1 d . . .
C52 C 1.493(2) 0.7494(14) 0.9258(17) 0.084(8) Uiso 1 1 d . . .
C24 C 0.591(2) 0.6458(15) 0.5833(15) 0.072(6) Uiso 1 1 d . . .
C27 C 0.6229(18) 0.7847(15) 0.6755(14) 0.057(6) Uiso 1 1 d . . .
C53 C 1.383(2) 0.7891(18) 0.9296(18) 0.099(8) Uiso 1 1 d . . .
C54 C 1.260(2) 0.7616(15) 0.8758(18) 0.095(8) Uiso 1 1 d . . .
C48 C 0.8192(19) 0.9598(15) 0.7922(15) 0.051(6) Uani 1 1 d . . .
C39 C 0.8027(18) 0.9037(15) 0.8628(15) 0.046(6) Uani 1 1 d . . .
C26 C 0.5081(18) 0.7682(13) 0.6177(14) 0.068(6) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
O2 Cu1 O3 99.5(6) . . ?
O2 Cu1 N3 153.6(6) . . ?
O3 Cu1 N3 90.7(6) . . ?
O2 Cu1 O1 80.6(5) . . ?
O3 Cu1 O1 170.8(7) . . ?
N3 Cu1 O1 85.5(6) . . ?
O2 Cu1 N1 102.5(6) . . ?
O3 Cu1 N1 92.1(6) . . ?
N3 Cu1 N1 101.4(7) . . ?
O1 Cu1 N1 96.9(6) . . ?
O2 Cu1 Cu2 39.8(3) . . ?
O3 Cu1 Cu2 138.7(5) . . ?
N3 Cu1 Cu2 123.1(4) . . ?
O1 Cu1 Cu2 40.8(4) . . ?
N1 Cu1 Cu2 102.2(5) . . ?
N4 Cu2 O4 90.6(7) . . ?
N4 Cu2 O2 87.4(6) . . ?
O4 Cu2 O2 170.8(6) . . ?
N4 Cu2 O1 147.9(6) . . ?
O4 Cu2 O1 96.8(6) . . ?
O2 Cu2 O1 80.4(5) . . ?
N4 Cu2 N2 108.2(7) . . ?
O4 Cu2 N2 92.0(6) . . ?
O2 Cu2 N2 97.2(5) . . ?
O1 Cu2 N2 102.8(6) . . ?
N4 Cu2 Cu1 119.9(4) . . ?
O4 Cu2 Cu1 137.9(5) . . ?
O2 Cu2 Cu1 38.5(4) . . ?
O1 Cu2 Cu1 41.9(3) . . ?
N2 Cu2 Cu1 103.5(5) . . ?
C11 O5 C9 106.8(14) . . ?
C4 O8 C8 113.0(14) . . ?
C4 O7 C3 115.1(17) . . ?
C1 O1 Cu2 133.8(12) . . ?
C1 O1 Cu1 105.2(11) . . ?
Cu2 O1 Cu1 97.3(5) . . ?
C31 O26 C35 113.3(16) . . ?
C22 O3 Cu1 129.7(14) . . ?
C31 O11 C30 108.3(14) . . ?
C28 O2 Cu1 144.5(10) . . ?
C28 O2 Cu2 109.4(11) . . ?
Cu1 O2 Cu2 101.8(5) . . ?
C12 N3 C11 120.4(18) . . ?
C12 N3 Cu1 129.4(13) . . ?
C11 N3 Cu1 110.1(13) . . ?
C37 O10 C36 109.2(14) . . ?
C49 N4 C37 122.3(18) . . ?
C49 N4 Cu2 128.4(14) . . ?
C37 N4 Cu2 108.8(13) . . ?
O5 C11 C1 117.7(15) . . ?
O5 C11 N3 110.8(16) . . ?
C1 C11 N3 105.6(15) . . ?
O9 C29 C28 115.1(18) . . ?
O9 C29 C30 112.8(16) . . ?
C28 C29 C30 107.3(19) . . ?
C40 C41 C42 124(2) . . ?
O6 C2 C3 113.7(14) . . ?
O6 C2 C1 114.0(15) . . ?
C3 C2 C1 111.4(18) . . ?
O5 C9 C8 106.6(15) . . ?
O5 C9 C3 111.7(14) . . ?
C8 C9 C3 110.5(15) . . ?
O1 C1 C11 114.4(14) . . ?
O1 C1 C2 115.1(16) . . ?
C11 C1 C2 107.8(14) . . ?
O10 C36 C30 110.7(15) . . ?
O10 C36 C35 110.9(16) . . ?
C30 C36 C35 111.2(17) . . ?
C39 O4 Cu2 124.9(13) . . ?
C46 C47 C42 116(2) . . ?
C46 C47 C48 124.0(18) . . ?
C42 C47 C48 119(2) . . ?
O2 C28 C29 116.0(17) . . ?
O2 C28 C37 107.4(13) . . ?
C29 C28 C37 109.7(18) . . ?
O7 C3 C2 116.7(19) . . ?
O7 C3 C9 109.5(14) . . ?
C2 C3 C9 112.9(14) . . ?
O26 C35 C36 108.4(18) . . ?
C41 C40 C39 120(2) . . ?
C36 C30 O11 107.7(16) . . ?
C36 C30 C29 114.6(17) . . ?
O11 C30 C29 110.0(15) . . ?
C14 C13 C22 122.2(19) . . ?
C14 C13 C12 120(2) . . ?
C22 C13 C12 117(2) . . ?
O8 C8 C9 107.5(15) . . ?
O26 C31 O11 114.5(16) . . ?
O26 C31 C32 110.0(19) . . ?
O11 C31 C32 109.9(18) . . ?
C18 C19 C20 119(2) . . ?
C18 C19 C14 123(2) . . ?
C20 C19 C14 118(2) . . ?
C6 C5 C4 115.5(19) . . ?
N3 C12 C13 126(2) . . ?
O7 C4 O8 114.1(15) . . ?
O7 C4 C5 114(2) . . ?
O8 C4 C5 108.1(17) . . ?
C17 C18 C19 120(2) . . ?
C45 C46 C47 121(2) . . ?
C33 C32 C31 118(2) . . ?
C18 C17 C16 122(3) . . ?
N4 C49 C48 124(2) . . ?
C20 C21 C22 126(2) . . ?
C13 C14 C19 120(2) . . ?
C13 C14 C15 124.1(19) . . ?
C19 C14 C15 115(2) . . ?
O10 C37 N4 112.5(15) . . ?
O10 C37 C28 112.3(13) . . ?
N4 C37 C28 110.2(15) . . ?
C43 C42 C41 121(2) . . ?
C43 C42 C47 121(2) . . ?
C41 C42 C47 117(2) . . ?
C5 C6 C7 110.5(19) . . ?
C21 C20 C19 120.4(19) . . ?
C16 C15 C14 121(2) . . ?
C34 C33 C32 117(2) . . ?
C46 C45 C44 120(2) . . ?
O3 C22 C21 121(2) . . ?
O3 C22 C13 126(2) . . ?
C21 C22 C13 113(2) . . ?
C44 C43 C42 121(2) . . ?
C15 C16 C17 119(3) . . ?
C43 C44 C45 121(2) . . ?
C27 N2 C23 118.5(18) . . ?
C27 N2 Cu2 118.8(15) . . ?
C23 N2 Cu2 122.4(13) . . ?
C54 N1 C50 125(2) . . ?
C54 N1 Cu1 115.4(15) . . ?
C50 N1 Cu1 118.9(17) . . ?
N2 C23 C24 122.9(19) . . ?
C24 C25 C26 119(2) . . ?
N1 C50 C51 118(2) . . ?
C52 C51 C50 122(2) . . ?
C51 C52 C53 116(2) . . ?
C23 C24 C25 119(2) . . ?
N2 C27 C26 123(2) . . ?
C52 C53 C54 123(3) . . ?
N1 C54 C53 115(2) . . ?
C39 C48 C49 120(2) . . ?
C39 C48 C47 121.4(18) . . ?
C49 C48 C47 118(2) . . ?
O4 C39 C48 127.9(19) . . ?
O4 C39 C40 115(2) . . ?
C48 C39 C40 117(2) . . ?
C27 C26 C25 117(2) . . ?
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 O2 1.920(13) . ?
Cu1 O3 1.933(14) . ?
Cu1 N3 1.941(19) . ?
Cu1 O1 2.035(12) . ?
Cu1 N1 2.303(18) . ?
Cu1 Cu2 3.022(3) . ?
Cu2 N4 1.93(2) . ?
Cu2 O4 1.956(14) . ?
Cu2 O2 1.975(12) . ?
Cu2 O1 1.991(14) . ?
Cu2 N2 2.344(17) . ?
O5 C11 1.40(2) . ?
O5 C9 1.481(19) . ?
O8 C4 1.45(2) . ?
O8 C8 1.486(19) . ?
O7 C4 1.37(2) . ?
O7 C3 1.40(2) . ?
O1 C1 1.39(2) . ?
O26 C31 1.38(3) . ?
O26 C35 1.44(2) . ?
O3 C22 1.28(3) . ?
O11 C31 1.43(2) . ?
O11 C30 1.50(2) . ?
O2 C28 1.46(2) . ?
O9 C29 1.41(3) . ?
N3 C12 1.27(3) . ?
N3 C11 1.54(2) . ?
O10 C37 1.44(2) . ?
O10 C36 1.45(2) . ?
O6 C2 1.40(2) . ?
N4 C49 1.30(3) . ?
N4 C37 1.48(2) . ?
C11 C1 1.45(2) . ?
C29 C28 1.51(2) . ?
C29 C30 1.55(3) . ?
C41 C40 1.41(3) . ?
C41 C42 1.43(3) . ?
C2 C3 1.44(3) . ?
C2 C1 1.61(2) . ?
C9 C8 1.52(3) . ?
C9 C3 1.55(3) . ?
C36 C30 1.49(3) . ?
C36 C35 1.50(3) . ?
O4 C39 1.29(2) . ?
C47 C46 1.44(3) . ?
C47 C42 1.46(3) . ?
C47 C48 1.52(3) . ?
C28 C37 1.52(3) . ?
C40 C39 1.52(3) . ?
C13 C14 1.40(3) . ?
C13 C22 1.47(3) . ?
C13 C12 1.50(3) . ?
C31 C32 1.51(2) . ?
C19 C18 1.41(3) . ?
C19 C20 1.43(3) . ?
C19 C14 1.43(3) . ?
C5 C6 1.50(3) . ?
C5 C4 1.53(3) . ?
C18 C17 1.33(3) . ?
C46 C45 1.38(3) . ?
C32 C33 1.50(3) . ?
C17 C16 1.42(3) . ?
C49 C48 1.42(3) . ?
C21 C20 1.32(3) . ?
C21 C22 1.46(3) . ?
C14 C15 1.44(3) . ?
C7 C6 1.58(3) . ?
C42 C43 1.39(3) . ?
C15 C16 1.41(4) . ?
C33 C34 1.46(3) . ?
C45 C44 1.45(3) . ?
C43 C44 1.36(3) . ?
N2 C27 1.33(3) . ?
N2 C23 1.34(2) . ?
N1 C54 1.36(3) . ?
N1 C50 1.38(3) . ?
C23 C24 1.39(3) . ?
C25 C24 1.39(3) . ?
C25 C26 1.41(3) . ?
C50 C51 1.44(3) . ?
C51 C52 1.40(3) . ?
C52 C53 1.42(3) . ?
C27 C26 1.40(3) . ?
C53 C54 1.50(3) . ?
C48 C39 1.40(3) . ?
