#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214622.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_7214622
loop_
_publ_author_name
'Gong, Yun'
'Li, Jian'
'Qin, Jianbo'
'Lin, Jianhua'
_publ_section_title
;
 A homochiral network constructed by supramolecular packing of 2D chiral
 bilayer: synthesis, structure and property of metal(ii) complex based on
 achiral 3,3′,4,4′-oxydiphthalate and coligand
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5862
_journal_paper_doi               10.1039/c2ce25702e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C104 H64 Cu4 N8 O40'
_chemical_formula_weight         2319.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 126.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.412(13)
_cell_length_b                   9.512(5)
_cell_length_c                   29.262(13)
_cell_measurement_reflns_used    11211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0113
_cell_volume                     4785(5)
_computing_cell_refinement       'CrysAlis RED(Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD(Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED(Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur/Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29275
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED(Oxford Diffraction 2009)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0817
_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)+(0.1271P)²+12.5805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2385
_reflns_number_gt                7202
_reflns_number_total             8413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25702e.txt
_cod_data_source_block           10030401
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4785(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.20531(4) 0.10602(7) 0.21167(3) 0.0510(2) Uani 1 1 d U
Cu2 Cu 0.22519(4) 0.41823(7) 0.26156(3) 0.0472(2) Uani 1 1 d .
N1 N 0.3011(3) 0.5780(5) 0.3016(3) 0.0633(13) Uani 1 1 d U
N2 N 0.2462(3) 0.4077(5) 0.3375(2) 0.0524(12) Uani 1 1 d .
N3 N 0.1199(3) -0.0241(5) 0.1557(2) 0.0535(12) Uani 1 1 d .
N4 N 0.2046(3) -0.0208(5) 0.2656(2) 0.0503(11) Uani 1 1 d .
O1 O 0.2956(4) 0.8750(6) 0.1068(2) 0.0943(19) Uani 1 1 d .
O2 O 0.2918(3) 0.8263(6) 0.0326(2) 0.0863(16) Uani 1 1 d .
O3 O 0.3039(4) 0.6219(9) -0.0076(2) 0.116(2) Uani 1 1 d .
H3 H 0.3017 0.6925 0.0076 0.174 Uiso 1 1 calc R
O4 O 0.3520(5) 0.4110(8) 0.0166(3) 0.127(3) Uani 1 1 d .
O5 O 0.4831(3) 0.5898(5) 0.26418(19) 0.0752(15) Uani 1 1 d .
O6 O 0.2919(2) 0.2241(4) 0.26976(17) 0.0535(10) Uani 1 1 d .
O7 O 0.3778(4) 0.0797(5) 0.2784(3) 0.099(2) Uani 1 1 d .
O8 O 0.4191(3) 0.1529(6) 0.3956(2) 0.0862(7) Uani 1 1 d U
H8 H 0.4246 0.1122 0.4225 0.129 Uiso 1 1 calc R
O9 O 0.5225(3) 0.2577(6) 0.4657(2) 0.0862(7) Uani 1 1 d .
O10 O -0.3139(3) 0.7969(6) -0.1450(2) 0.0862(7) Uani 1 1 d .
O11 O -0.2283(3) 0.8905(6) -0.0624(2) 0.0862(7) Uani 1 1 d U
H11 H -0.2556 0.9605 -0.0775 0.129 Uiso 1 1 calc R
O12 O -0.1867(2) 0.7657(4) -0.15246(17) 0.0539(10) Uani 1 1 d .
O13 O -0.2060(3) 0.5465(4) -0.18834(18) 0.0569(10) Uani 1 1 d .
O14 O -0.0975(3) 0.2762(4) -0.00693(15) 0.0564(11) Uani 1 1 d .
O15 O 0.0564(3) 0.4547(4) 0.20787(18) 0.0571(10) Uani 1 1 d .
O16 O 0.13782(19) 0.2850(4) 0.22518(14) 0.0471(8) Uani 1 1 d U
O17 O -0.0482(3) -0.0126(5) 0.2045(2) 0.0787(15) Uani 1 1 d .
H17 H -0.0356 -0.0312 0.2363 0.118 Uiso 1 1 calc R
O18 O 0.0333(3) 0.1634(5) 0.25062(16) 0.0608(11) Uani 1 1 d .
O19 O 0.2762(4) -0.0735(8) 0.1920(3) 0.114(2) Uani 1 1 d .
O20 O 0.9021(8) 0.5846(16) 0.1307(5) 0.107(4) Uani 0.50 1 d P
O21 O 0.4176(6) 0.0192(12) 0.4696(4) 0.081(3) Uani 0.50 1 d P
C1 C 0.3613(3) 0.6704(6) 0.1138(2) 0.0462(12) Uani 1 1 d .
C2 C 0.3973(3) 0.6735(6) 0.1714(2) 0.0493(13) Uani 1 1 d .
H2 H 0.3899 0.7510 0.1870 0.059 Uiso 1 1 calc R
C3 C 0.4434(3) 0.5672(6) 0.2062(2) 0.0513(14) Uani 1 1 d .
C4 C 0.4537(4) 0.4494(7) 0.1846(3) 0.0695(19) Uani 1 1 d .
H4 H 0.4840 0.3750 0.2081 0.083 Uiso 1 1 calc R
C5 C 0.4188(4) 0.4443(7) 0.1281(4) 0.0695(19) Uani 1 1 d .
H5 H 0.4258 0.3642 0.1134 0.083 Uiso 1 1 calc R
C6 C 0.3730(4) 0.5521(7) 0.0907(3) 0.0566(14) Uani 1 1 d .
C7 C 0.3119(4) 0.7993(7) 0.0820(3) 0.0610(16) Uani 1 1 d .
C8 C 0.3419(6) 0.5253(11) 0.0300(4) 0.089(3) Uani 1 1 d .
C9 C 0.4781(3) 0.4951(6) 0.2974(2) 0.0512(13) Uani 1 1 d .
C10 C 0.5309(4) 0.5183(7) 0.3549(3) 0.0589(15) Uani 1 1 d .
H10 H 0.5683 0.5884 0.3686 0.071 Uiso 1 1 calc R
C11 C 0.5271(4) 0.4358(7) 0.3915(3) 0.0586(15) Uani 1 1 d .
H11A H 0.5626 0.4508 0.4305 0.070 Uiso 1 1 calc R
C12 C 0.4717(3) 0.3301(6) 0.3721(2) 0.0498(13) Uani 1 1 d .
C13 C 0.4195(3) 0.3071(5) 0.3135(2) 0.0419(11) Uani 1 1 d .
C14 C 0.4234(3) 0.3898(5) 0.2759(2) 0.0462(12) Uani 1 1 d .
H14 H 0.3896 0.3739 0.2369 0.055 Uiso 1 1 calc R
C15 C 0.4714(4) 0.2460(7) 0.4142(3) 0.0614(16) Uani 1 1 d U
C16 C 0.3603(3) 0.1924(6) 0.2867(2) 0.0466(12) Uani 1 1 d .
C17 C -0.2561(4) 0.7890(8) -0.0985(3) 0.0725(9) Uani 1 1 d U
C18 C -0.2085(4) 0.6583(8) -0.0729(3) 0.0644(10) Uani 1 1 d U
C19 C -0.1952(3) 0.6074(6) -0.0226(2) 0.0502(13) Uani 1 1 d .
H19 H -0.2116 0.6597 -0.0047 0.060 Uiso 1 1 calc R
C20 C -0.1580(3) 0.4807(6) 0.0003(2) 0.0478(13) Uani 1 1 d .
H20 H -0.1493 0.4471 0.0335 0.057 Uiso 1 1 calc R
C21 C -0.1340(3) 0.4047(5) -0.0265(2) 0.0435(12) Uani 1 1 d .
C22 C -0.1483(3) 0.4521(6) -0.0771(2) 0.0483(13) Uani 1 1 d .
H22 H -0.1335 0.3980 -0.0957 0.058 Uiso 1 1 calc R
C23 C -0.1847(3) 0.5804(6) -0.0995(2) 0.0439(12) Uani 1 1 d .
C24 C -0.1937(3) 0.6341(6) -0.1516(2) 0.0465(13) Uani 1 1 d .
C25 C -0.0746(3) 0.2319(6) 0.0460(2) 0.0444(12) Uani 1 1 d .
C26 C -0.1094(3) 0.1163(6) 0.0490(2) 0.0538(14) Uani 1 1 d .
H26 H -0.1476 0.0683 0.0162 0.065 Uiso 1 1 calc R
C27 C -0.0870(3) 0.0715(6) 0.1017(2) 0.0509(13) Uani 1 1 d .
H27 H -0.1110 -0.0069 0.1040 0.061 Uiso 1 1 calc R
C28 C -0.0298(3) 0.1408(5) 0.1510(2) 0.0389(11) Uani 1 1 d .
C29 C 0.0070(3) 0.2557(5) 0.14781(19) 0.0357(10) Uani 1 1 d .
C30 C -0.0155(3) 0.3013(5) 0.0946(2) 0.0414(11) Uani 1 1 d .
H30 H 0.0090 0.3780 0.0919 0.050 Uiso 1 1 calc R
C31 C 0.0708(3) 0.3376(5) 0.1983(2) 0.0386(11) Uani 1 1 d .
C32 C -0.0102(3) 0.0988(6) 0.2072(2) 0.0444(12) Uani 1 1 d .
C33 C 0.3230(5) 0.6625(7) 0.2773(5) 0.089(3) Uani 1 1 d .
H33 H 0.3018 0.6552 0.2390 0.107 Uiso 1 1 calc R
C34 C 0.3830(5) 0.7692(9) 0.3148(4) 0.088(2) Uani 1 1 d .
H34 H 0.3972 0.8350 0.2990 0.106 Uiso 1 1 calc R
C35 C 0.4166(6) 0.7727(10) 0.3698(5) 0.100(3) Uani 1 1 d .
H35 H 0.4573 0.8349 0.3931 0.120 Uiso 1 1 calc R
C36 C 0.3921(5) 0.6867(9) 0.3919(4) 0.095(3) Uani 1 1 d .
H36 H 0.4143 0.6915 0.4305 0.113 Uiso 1 1 calc R
C37 C 0.3335(4) 0.5896(7) 0.3575(3) 0.0679(17) Uani 1 1 d U
C38 C 0.3015(4) 0.4958(7) 0.3775(3) 0.0674(17) Uani 1 1 d .
C39 C 0.3236(5) 0.4918(11) 0.4334(3) 0.098(3) Uani 1 1 d .
H39 H 0.3615 0.5533 0.4606 0.117 Uiso 1 1 calc R
C40 C 0.2905(7) 0.4006(12) 0.4477(3) 0.111(4) Uani 1 1 d .
H40 H 0.3046 0.3991 0.4846 0.133 Uiso 1 1 calc R
C41 C 0.2356(5) 0.3091(10) 0.4073(3) 0.087(2) Uani 1 1 d .
H41 H 0.2130 0.2422 0.4165 0.104 Uiso 1 1 calc R
C42 C 0.2145(4) 0.3188(7) 0.3529(3) 0.0628(16) Uani 1 1 d .
H42 H 0.1757 0.2592 0.3253 0.075 Uiso 1 1 calc R
C43 C 0.0819(4) -0.0223(7) 0.0990(3) 0.0635(16) Uani 1 1 d .
H43 H 0.0932 0.0483 0.0830 0.076 Uiso 1 1 calc R
C44 C 0.0269(5) -0.1213(9) 0.0639(3) 0.078(2) Uani 1 1 d .
H44 H 0.0017 -0.1176 0.0248 0.093 Uiso 1 1 calc R
C45 C 0.0094(5) -0.2255(8) 0.0870(4) 0.079(2) Uani 1 1 d .
H45 H -0.0283 -0.2924 0.0637 0.095 Uiso 1 1 calc R
C46 C 0.0485(4) -0.2295(7) 0.1448(4) 0.0726(19) Uani 1 1 d .
H46 H 0.0379 -0.2999 0.1613 0.087 Uiso 1 1 calc R
C47 C 0.1043(3) -0.1269(6) 0.1787(3) 0.0526(14) Uani 1 1 d .
C48 C 0.1494(3) -0.1195(6) 0.2412(3) 0.0524(14) Uani 1 1 d .
C49 C 0.1360(4) -0.2025(8) 0.2727(3) 0.075(2) Uani 1 1 d .
H49 H 0.0966 -0.2695 0.2552 0.090 Uiso 1 1 calc R
C50 C 0.1816(5) -0.1851(9) 0.3306(4) 0.083(2) Uani 1 1 d .
H50 H 0.1735 -0.2413 0.3527 0.100 Uiso 1 1 calc R
C51 C 0.2382(4) -0.0867(9) 0.3558(3) 0.075(2) Uani 1 1 d .
H51 H 0.2696 -0.0741 0.3950 0.090 Uiso 1 1 calc R
C52 C 0.2483(4) -0.0055(8) 0.3216(3) 0.0646(17) Uani 1 1 d .
H52 H 0.2872 0.0625 0.3384 0.078 Uiso 1 1 calc R
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'
Cu Cu 0.3201 1.2651 '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
O13 Cu2 O16 90.40(17) 3_565 .
O13 Cu2 N2 172.97(19) 3_565 .
O16 Cu2 N2 94.63(17) . .
O13 Cu2 N1 94.4(2) 3_565 .
O16 Cu2 N1 168.28(19) . .
N2 Cu2 N1 79.7(2) . .
O13 Cu2 O6 87.90(16) 3_565 .
O16 Cu2 O6 82.41(15) . .
N2 Cu2 O6 97.63(18) . .
N1 Cu2 O6 108.40(18) . .
O13 Cu2 Cu1 77.12(13) 3_565 .
O16 Cu2 Cu1 48.31(12) . .
N2 Cu2 Cu1 109.90(14) . .
N1 Cu2 Cu1 143.31(15) . .
O6 Cu2 Cu1 36.78(10) . .
O12 Cu1 O6 89.94(17) 3_565 .
O12 Cu1 N4 170.00(17) 3_565 .
O6 Cu1 N4 96.32(19) . .
O12 Cu1 N3 93.2(2) 3_565 .
O6 Cu1 N3 176.55(19) . .
N4 Cu1 N3 80.7(2) . .
O12 Cu1 O16 83.06(15) 3_565 .
O6 Cu1 O16 78.61(15) . .
N4 Cu1 O16 90.51(17) . .
N3 Cu1 O16 103.09(17) . .
O12 Cu1 O19 93.0(2) 3_565 .
O6 Cu1 O19 101.3(2) . .
N4 Cu1 O19 93.4(2) . .
N3 Cu1 O19 77.2(2) . .
O16 Cu1 O19 176.08(17) . .
O12 Cu1 Cu2 74.26(13) 3_565 .
O6 Cu1 Cu2 43.70(11) . .
N4 Cu1 Cu2 105.07(16) . .
N3 Cu1 Cu2 138.72(14) . .
O16 Cu1 Cu2 37.46(9) . .
O19 Cu1 Cu2 141.12(18) . .
C9 O5 C3 120.9(4) . .
C15 O8 H8 109.5 . .
C16 O6 Cu1 118.5(4) . .
C16 O6 Cu2 138.1(4) . .
Cu1 O6 Cu2 99.52(15) . .
C24 O12 Cu1 132.2(4) . 3_565
C24 O13 Cu2 128.5(4) . 3_565
C17 O11 H11 109.5 . .
C31 O16 Cu2 116.4(4) . .
C31 O16 Cu1 138.6(3) . .
Cu2 O16 Cu1 94.24(14) . .
C21 O14 C25 118.1(4) . .
C32 O17 H17 109.5 . .
C8 O3 H3 109.5 . .
C47 N3 C43 118.9(6) . .
C47 N3 Cu1 114.9(4) . .
C43 N3 Cu1 126.1(4) . .
C52 N4 C48 119.2(5) . .
C52 N4 Cu1 125.4(4) . .
C48 N4 Cu1 115.1(4) . .
C42 N2 C38 117.7(6) . .
C42 N2 Cu2 126.4(4) . .
C38 N2 Cu2 115.8(5) . .
C33 N1 C37 120.5(7) . .
C33 N1 Cu2 124.4(6) . .
C37 N1 Cu2 115.0(4) . .
C2 C1 C6 118.4(5) . .
C2 C1 C7 114.2(5) . .
C6 C1 C7 127.4(5) . .
C3 C2 C1 122.0(6) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C2 C3 C4 120.7(6) . .
C2 C3 O5 116.3(6) . .
C4 C3 O5 122.8(6) . .
C5 C4 C3 118.1(6) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C4 C5 C6 123.7(6) . .
C4 C5 H5 118.1 . .
C6 C5 H5 118.1 . .
C5 C6 C1 117.0(6) . .
C5 C6 C8 114.5(7) . .
C1 C6 C8 128.5(7) . .
O1 C7 O2 122.8(6) . .
O1 C7 C1 117.1(6) . .
O2 C7 C1 120.1(6) . .
O5 C9 C10 113.9(5) . .
O5 C9 C14 123.9(5) . .
C10 C9 C14 122.1(5) . .
C11 C10 C9 118.5(6) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C10 C11 C12 121.9(6) . .
C10 C11 H11A 119.1 . .
C12 C11 H11A 119.1 . .
C11 C12 C13 118.5(5) . .
C11 C12 C15 118.6(5) . .
C13 C12 C15 122.9(5) . .
C12 C13 C14 120.0(5) . .
C12 C13 C16 124.6(5) . .
C14 C13 C16 115.3(5) . .
C9 C14 C13 119.0(5) . .
C9 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
O9 C15 O8 120.1(6) . .
O9 C15 C12 122.1(6) . .
O8 C15 C12 117.6(5) . .
O7 C16 O6 123.7(6) . .
O7 C16 C13 119.2(5) . .
O6 C16 C13 116.8(5) . .
N1 C37 C36 121.6(8) . .
N1 C37 C38 114.5(6) . .
C36 C37 C38 123.9(8) . .
C35 C36 C37 120.2(9) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C34 C35 C36 119.6(9) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C35 C34 C33 121.4(8) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
N1 C33 C34 116.5(9) . .
N1 C33 H33 121.8 . .
C34 C33 H33 121.8 . .
N2 C38 C39 120.3(7) . .
N2 C38 C37 114.5(7) . .
C39 C38 C37 125.2(7) . .
C40 C39 C38 120.6(8) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C39 C40 C41 118.9(8) . .
C39 C40 H40 120.5 . .
C41 C40 H40 120.5 . .
C40 C41 C42 118.4(8) . .
C40 C41 H41 120.8 . .
C42 C41 H41 120.8 . .
N2 C42 C41 123.9(7) . .
N2 C42 H42 118.0 . .
C41 C42 H42 118.0 . .
N4 C52 C51 122.4(7) . .
N4 C52 H52 118.8 . .
C51 C52 H52 118.8 . .
C50 C51 C52 118.1(7) . .
C50 C51 H51 121.0 . .
C52 C51 H51 121.0 . .
C51 C50 C49 120.3(6) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C48 C49 C50 118.8(7) . .
C48 C49 H49 120.6 . .
C50 C49 H49 120.6 . .
N4 C48 C49 121.3(6) . .
N4 C48 C47 114.4(5) . .
C49 C48 C47 124.2(6) . .
N3 C47 C46 121.1(6) . .
N3 C47 C48 114.5(5) . .
C46 C47 C48 124.4(6) . .
C45 C46 C47 119.5(7) . .
C45 C46 H46 120.2 . .
C47 C46 H46 120.2 . .
C46 C45 C44 118.9(7) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
C43 C44 C45 119.5(7) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
N3 C43 C44 122.2(7) . .
N3 C43 H43 118.9 . .
C44 C43 H43 118.9 . .
C28 C29 C30 119.3(5) . .
C28 C29 C31 124.3(4) . .
C30 C29 C31 116.4(4) . .
C27 C28 C29 119.5(5) . .
C27 C28 C32 121.1(5) . .
C29 C28 C32 119.4(5) . .
C26 C27 C28 121.4(5) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C25 C26 C27 118.9(5) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
C26 C25 O14 118.5(5) . .
C26 C25 C30 121.2(5) . .
O14 C25 C30 120.3(5) . .
C25 C30 C29 119.7(5) . .
C25 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
O15 C31 O16 124.3(5) . .
O15 C31 C29 119.4(4) . .
O16 C31 C29 116.0(4) . .
O18 C32 O17 122.8(5) . .
O18 C32 C28 124.0(5) . .
O17 C32 C28 113.1(5) . .
C20 C21 O14 122.8(5) . .
C20 C21 C22 121.0(5) . .
O14 C21 C22 116.1(5) . .
C21 C20 C19 119.2(5) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C20 C19 C18 120.5(6) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C23 C18 C19 119.7(6) . .
C23 C18 C17 122.4(5) . .
C19 C18 C17 117.6(6) . .
C18 C23 C22 120.1(5) . .
C18 C23 C24 121.6(5) . .
C22 C23 C24 118.2(5) . .
C23 C22 C21 119.6(5) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
O10 C17 O11 123.7(8) . .
O10 C17 C18 124.5(7) . .
O11 C17 C18 111.6(6) . .
O13 C24 O12 127.4(5) . .
O13 C24 C23 118.4(5) . .
O12 C24 C23 114.2(5) . .
O4 C8 O3 120.4(9) . .
O4 C8 C6 119.6(10) . .
O3 C8 C6 120.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 O13 1.955(4) 3_565
Cu2 O16 1.966(4) .
Cu2 N2 1.989(5) .
Cu2 N1 2.013(6) .
Cu2 O6 2.258(4) .
Cu2 Cu1 3.2235(18) .
Cu1 O12 1.956(4) 3_565
Cu1 O6 1.957(4) .
Cu1 N4 1.994(4) .
Cu1 N3 1.997(5) .
Cu1 O16 2.414(4) .
Cu1 O19 2.566(7) .
O1 C7 1.214(8) .
O2 C7 1.264(8) .
O5 C9 1.376(7) .
O5 C3 1.389(8) .
O9 C15 1.232(7) .
O8 C15 1.269(8) .
O8 H8 0.8200 .
O7 C16 1.206(7) .
O6 C16 1.273(6) .
O12 C24 1.263(7) .
O12 Cu1 1.956(4) 3_565
O13 C24 1.257(7) .
O13 Cu2 1.955(4) 3_565
O10 C17 1.174(8) .
O11 C17 1.286(9) .
O11 H11 0.8200 .
O15 C31 1.231(6) .
O16 C31 1.259(6) .
O14 C21 1.378(6) .
O14 C25 1.382(6) .
O17 C32 1.309(7) .
O17 H17 0.8200 .
O18 C32 1.203(7) .
O4 C8 1.219(10) .
O3 C8 1.285(12) .
O3 H3 0.8200 .
N3 C47 1.338(8) .
N3 C43 1.343(8) .
N4 C52 1.324(8) .
N4 C48 1.334(8) .
N2 C42 1.320(8) .
N2 C38 1.351(8) .
N1 C33 1.329(9) .
N1 C37 1.347(10) .
C1 C2 1.375(8) .
C1 C6 1.411(8) .
C1 C7 1.521(8) .
C2 C3 1.354(8) .
C2 H2 0.9300 .
C3 C4 1.368(10) .
C4 C5 1.348(11) .
C4 H4 0.9300 .
C5 C6 1.390(10) .
C5 H5 0.9300 .
C6 C8 1.499(10) .
C9 C10 1.376(8) .
C9 C14 1.374(8) .
C10 C11 1.369(9) .
C10 H10 0.9300 .
C11 C12 1.393(8) .
C11 H11A 0.9300 .
C12 C13 1.397(7) .
C12 C15 1.470(8) .
C13 C14 1.397(8) .
C13 C16 1.492(7) .
C14 H14 0.9300 .
C37 C36 1.391(11) .
C37 C38 1.445(11) .
C36 C35 1.329(13) .
C36 H36 0.9300 .
C35 C34 1.316(12) .
C35 H35 0.9300 .
C34 C33 1.485(12) .
C34 H34 0.9300 .
C33 H33 0.9300 .
C38 C39 1.406(11) .
C39 C40 1.336(14) .
C39 H39 0.9300 .
C40 C41 1.372(13) .
C40 H40 0.9300 .
C41 C42 1.376(9) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C52 C51 1.379(9) .
C52 H52 0.9300 .
C51 C50 1.351(11) .
C51 H51 0.9300 .
C50 C49 1.370(11) .
C50 H50 0.9300 .
C49 C48 1.369(8) .
C49 H49 0.9300 .
C48 C47 1.474(9) .
C47 C46 1.397(9) .
C46 C45 1.370(11) .
C46 H46 0.9300 .
C45 C44 1.371(11) .
C45 H45 0.9300 .
C44 C43 1.374(10) .
C44 H44 0.9300 .
C43 H43 0.9300 .
C29 C28 1.384(7) .
C29 C30 1.395(6) .
C29 C31 1.500(7) .
C28 C27 1.383(8) .
C28 C32 1.489(7) .
C27 C26 1.381(8) .
C27 H27 0.9300 .
C26 C25 1.361(8) .
C26 H26 0.9300 .
C25 C30 1.383(8) .
C30 H30 0.9300 .
C21 C20 1.373(8) .
C21 C22 1.396(7) .
C20 C19 1.378(8) .
C20 H20 0.9300 .
C19 C18 1.408(8) .
C19 H19 0.9300 .
C18 C23 1.374(9) .
C18 C17 1.495(10) .
C23 C22 1.385(7) .
C23 C24 1.508(7) .
C22 H22 0.9300 .
