#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211393.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_7211393
loop_
_publ_author_name
'Wang, Xiuli'
'Luan, Jian'
'Lin, Hongyan'
'Xu, Chuang'
'Liu, Guocheng'
'Zhang, Juwen'
'Tian, Aixiang'
_publ_section_title
;
 The design and construction of a series of metal--organic coordination
 polymers based on two isomeric semi-rigid bis-pyridyl-bis-amide ligands
 and three aromatic polycarboxylates
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9995
_journal_paper_doi               10.1039/c3ce41498a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C78 H84 Cu3 N12 O24'
_chemical_formula_weight         1764.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.839(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1047(18)
_cell_length_b                   26.696(3)
_cell_length_c                   18.618(3)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      1.52
_cell_volume                     8098.9(18)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22733
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3660
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                5711
_reflns_number_total             8137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41498a.txt
_cod_data_source_block           lj-2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8099.2(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7211393
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.89086(2) 0.043771(13) 0.367346(19) 0.03028(11) Uani 1 1 d . . .
O1 O 0.82934(12) 0.10256(8) 0.37094(12) 0.0393(5) Uani 1 1 d . . .
O1W O 0.91571(13) 0.02671(9) 0.49646(12) 0.0501(6) Uani 1 1 d . . .
N1 N 0.79026(14) -0.00096(9) 0.32363(14) 0.0355(6) Uani 1 1 d . . .
C1 C 0.80691(16) 0.13502(11) 0.31467(17) 0.0339(7) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.10279(2) 0.2500 0.04211(16) Uani 1 2 d S . .
O2 O 0.81407(14) 0.13062(9) 0.25221(13) 0.0479(6) Uani 1 1 d . . .
C2 C 0.77742(17) 0.18369(11) 0.33479(17) 0.0351(7) Uani 1 1 d . A .
N2 N 0.45639(17) 0.05192(11) 0.16239(18) 0.0506(7) Uani 1 1 d . . .
O2W O 0.8225(2) 0.0374(2) 0.5790(2) 0.159(2) Uani 1 1 d . . .
O3 O 0.57492(13) 0.15424(8) 0.31672(14) 0.0506(6) Uani 1 1 d . . .
N3 N 0.41811(16) -0.10285(10) -0.00627(15) 0.0447(7) Uani 1 1 d . . .
H3B H 0.4570 -0.1066 0.0410 0.054 Uiso 1 1 calc R . .
C3 C 0.8342(2) 0.22228(13) 0.3653(2) 0.0590(10) Uani 1 1 d . . .
H3A H 0.8875 0.2175 0.3714 0.071 Uiso 1 1 calc R . .
O3W O 0.8280(6) 0.1342(3) 0.5164(3) 0.321(6) Uani 1 1 d . . .
O4 O 0.63888(12) 0.11719(8) 0.25414(12) 0.0414(5) Uani 1 1 d . . .
N4 N 0.26383(14) -0.16090(9) -0.07346(14) 0.0375(6) Uani 1 1 d . . .
H4B H 0.2339 -0.1522 -0.1221 0.045 Uiso 1 1 calc R . .
C4 C 0.8127(3) 0.26760(15) 0.3867(3) 0.0833(14) Uani 1 1 d . . .
H4A H 0.8514 0.2931 0.4066 0.100 Uiso 1 1 calc R . .
O5 O 0.95071(11) -0.01775(7) 0.35866(11) 0.0331(4) Uani 1 1 d . . .
N5 N -0.00337(14) -0.08444(9) -0.09862(14) 0.0334(5) Uani 1 1 d . . .
C5 C 0.7345(3) 0.27522(15) 0.3787(3) 0.0895(15) Uani 1 1 d . . .
H5A H 0.7197 0.3061 0.3916 0.107 Uiso 1 1 calc R . .
O6 O 0.90720(12) 0.00350(8) 0.23189(11) 0.0403(5) Uani 1 1 d . . .
N6 N 0.58971(16) -0.14563(10) 0.26920(16) 0.0495(7) Uani 1 1 d . . .
H6B H 0.6122 -0.1397 0.3197 0.059 Uiso 1 1 calc R . .
C6 C 0.6783(2) 0.23676(13) 0.3514(2) 0.0633(11) Uani 1 1 d . A .
H6A H 0.6258 0.2416 0.3476 0.076 Uiso 1 1 calc R . .
C7 C 0.69849(18) 0.19092(11) 0.32942(18) 0.0373(7) Uani 1 1 d . . .
O7 O 0.56796(17) -0.11672(10) 0.14808(15) 0.0795(9) Uani 1 1 d . . .
C8 C 0.63440(18) 0.15095(11) 0.29733(17) 0.0363(7) Uani 1 1 d . A .
O8 O 0.31757(18) -0.05060(9) -0.08629(14) 0.0730(8) Uani 1 1 d . . .
O9 O 0.27085(13) -0.16590(9) 0.05030(12) 0.0499(6) Uani 1 1 d . . .
C9 C 0.94331(16) -0.02575(11) 0.28810(16) 0.0299(6) Uani 1 1 d . . .
C10 C 0.97664(18) -0.07354(11) 0.27203(16) 0.0345(7) Uani 1 1 d . . .
C11 C 0.9556(3) -0.11867(12) 0.2943(2) 0.0573(10) Uani 1 1 d . . .
H11A H 0.9266 -0.1189 0.3250 0.069 Uiso 1 1 calc R . .
C12 C 0.9774(3) -0.16383(14) 0.2714(3) 0.0817(14) Uani 1 1 d . . .
H12A H 0.9612 -0.1940 0.2852 0.098 Uiso 1 1 calc R . .
C13 C 0.7412(2) -0.00246(15) 0.2482(2) 0.0661(12) Uani 1 1 d . . .
H13A H 0.7453 0.0226 0.2155 0.079 Uiso 1 1 calc R . .
C14 C 0.6830(2) -0.03931(16) 0.2138(2) 0.0711(13) Uani 1 1 d . . .
H14A H 0.6518 -0.0397 0.1587 0.085 Uiso 1 1 calc R . .
C15 C 0.67087(18) -0.07514(12) 0.25956(18) 0.0401(7) Uani 1 1 d . . .
C16 C 0.7242(3) -0.07379(17) 0.3381(2) 0.0904(17) Uani 1 1 d . . .
H16A H 0.7213 -0.0982 0.3724 0.108 Uiso 1 1 calc R . .
C17 C 0.7820(3) -0.03697(16) 0.3673(2) 0.0835(15) Uani 1 1 d . . .
H17A H 0.8176 -0.0375 0.4214 0.100 Uiso 1 1 calc R . .
C18 C 0.60485(19) -0.11453(12) 0.2207(2) 0.0472(8) Uani 1 1 d . . .
C19 C 0.53602(19) -0.18930(11) 0.2390(2) 0.0446(8) Uani 1 1 d . . .
H19A H 0.5138 -0.1894 0.1807 0.053 Uiso 1 1 calc R . .
C20 C 0.5874(2) -0.23698(13) 0.2706(2) 0.0588(10) Uani 1 1 d . . .
H20A H 0.6318 -0.2372 0.2546 0.071 Uiso 1 1 calc R . .
H20B H 0.6114 -0.2372 0.3284 0.071 Uiso 1 1 calc R . .
C21 C 0.5349(2) -0.28352(13) 0.2383(3) 0.0666(11) Uani 1 1 d . . .
H21A H 0.5132 -0.2843 0.1806 0.080 Uiso 1 1 calc R . .
H21B H 0.5683 -0.3132 0.2594 0.080 Uiso 1 1 calc R . .
C22 C 0.3763(3) 0.0440(2) 0.1135(4) 0.087(2) Uani 0.787(3) 1 d P A 1
H22A H 0.3368 0.0626 0.1212 0.105 Uiso 0.787(3) 1 calc PR A 1
C22' C 0.4172(13) 0.0574(10) 0.0995(16) 0.087(2) Uani 0.213(3) 1 d P A 2
H22B H 0.3930 0.0889 0.0859 0.105 Uiso 0.213(3) 1 calc PR A 2
C23 C 0.3517(3) 0.0100(2) 0.0538(4) 0.101(3) Uani 0.787(3) 1 d P A 1
H23A H 0.2962 0.0076 0.0193 0.121 Uiso 0.787(3) 1 calc PR A 1
C23' C 0.3966(13) 0.0229(11) 0.0331(15) 0.101(3) Uani 0.213(3) 1 d P A 2
H23B H 0.3755 0.0357 -0.0185 0.121 Uiso 0.213(3) 1 calc PR A 2
C24 C 0.4059(2) -0.02107(13) 0.04228(19) 0.0469(8) Uani 1 1 d . . .
C25 C 0.4860(3) -0.00896(18) 0.0853(3) 0.0656(14) Uani 0.787(3) 1 d P A 1
H25A H 0.5260 -0.0256 0.0758 0.079 Uiso 0.787(3) 1 calc PR A 1
C25' C 0.4408(10) -0.0399(7) 0.1257(12) 0.0656(14) Uani 0.213(3) 1 d P A 2
H25B H 0.4462 -0.0740 0.1377 0.079 Uiso 0.213(3) 1 calc PR A 2
C26 C 0.5092(3) 0.02823(18) 0.1438(3) 0.0634(13) Uani 0.787(3) 1 d P A 1
H26A H 0.5645 0.0366 0.1708 0.076 Uiso 0.787(3) 1 calc PR A 1
C26' C 0.4647(10) -0.0032(7) 0.1845(12) 0.0634(13) Uani 0.213(3) 1 d P A 2
H26B H 0.4860 -0.0126 0.2379 0.076 Uiso 0.213(3) 1 calc PR A 2
C27 C 0.3770(2) -0.05976(13) -0.02275(19) 0.0479(8) Uani 1 1 d . A .
C28 C 0.40215(18) -0.14456(11) -0.06263(18) 0.0393(7) Uani 1 1 d . . .
H28A H 0.3770 -0.1313 -0.1172 0.047 Uiso 1 1 calc R . .
C29 C 0.4842(2) -0.16887(14) -0.0470(2) 0.0546(9) Uani 1 1 d . . .
H29A H 0.5179 -0.1447 -0.0581 0.065 Uiso 1 1 calc R . .
H29B H 0.5126 -0.1779 0.0089 0.065 Uiso 1 1 calc R . .
C30 C 0.4747(2) -0.21497(13) -0.0972(2) 0.0551(9) Uani 1 1 d . . .
H30A H 0.4528 -0.2055 -0.1529 0.066 Uiso 1 1 calc R . .
H30B H 0.5280 -0.2302 -0.0821 0.066 Uiso 1 1 calc R . .
C31 C 0.4181(2) -0.25246(13) -0.0864(2) 0.0550(9) Uani 1 1 d . . .
H31A H 0.4424 -0.2645 -0.0318 0.066 Uiso 1 1 calc R . .
H31B H 0.4107 -0.2809 -0.1213 0.066 Uiso 1 1 calc R . .
C32 C 0.3344(2) -0.22861(12) -0.1058(2) 0.0484(8) Uani 1 1 d . . .
H32A H 0.3083 -0.2188 -0.1616 0.058 Uiso 1 1 calc R . .
H32B H 0.2994 -0.2529 -0.0971 0.058 Uiso 1 1 calc R . .
C33 C 0.34430(17) -0.18290(11) -0.05373(17) 0.0370(7) Uani 1 1 d . . .
H33A H 0.3679 -0.1938 0.0021 0.044 Uiso 1 1 calc R . .
C34 C 0.23462(18) -0.15376(11) -0.02016(17) 0.0356(7) Uani 1 1 d . . .
C35 C 0.15038(17) -0.12980(10) -0.05057(16) 0.0325(6) Uani 1 1 d . . .
C36 C 0.1158(2) -0.10136(12) -0.11898(18) 0.0456(8) Uani 1 1 d . . .
H36A H 0.1434 -0.0968 -0.1506 0.055 Uiso 1 1 calc R . .
C37 C 0.0404(2) -0.07981(13) -0.14012(18) 0.0470(8) Uani 1 1 d . . .
H37A H 0.0184 -0.0607 -0.1865 0.056 Uiso 1 1 calc R . .
C38 C 0.02936(19) -0.11255(12) -0.03296(19) 0.0452(8) Uani 1 1 d . . .
H38A H -0.0003 -0.1174 -0.0035 0.054 Uiso 1 1 calc R . .
C39 C 0.10533(19) -0.13470(12) -0.00706(19) 0.0448(8) Uani 1 1 d . . .
H39A H 0.1265 -0.1531 0.0401 0.054 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'
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
O1 Cu1 O5 177.44(8) . .
O1 Cu1 N1 93.52(9) . .
O5 Cu1 N1 84.72(9) . .
O1 Cu1 N5 91.95(9) . 6_656
O5 Cu1 N5 89.65(8) . 6_656
N1 Cu1 N5 172.69(9) . 6_656
O1 Cu1 O1W 88.73(8) . .
O5 Cu1 O1W 93.19(8) . .
N1 Cu1 O1W 92.03(9) . .
N5 Cu1 O1W 92.94(9) 6_656 .
C1 O1 Cu1 120.02(18) . .
C13 N1 C17 116.1(3) . .
C13 N1 Cu1 121.7(2) . .
C17 N1 Cu1 120.6(2) . .
O2 C1 O1 125.6(3) . .
O2 C1 C2 120.7(3) . .
O1 C1 C2 113.5(2) . .
O3 Cu2 O3 90.42(14) . 2_655
O3 Cu2 N2 156.22(10) . .
O3 Cu2 N2 92.35(11) 2_655 .
O3 Cu2 N2 92.35(11) . 2_655
O3 Cu2 N2 156.22(10) 2_655 2_655
N2 Cu2 N2 94.54(17) . 2_655
O3 Cu2 C8 29.43(9) . .
O3 Cu2 C8 99.17(9) 2_655 .
N2 Cu2 C8 127.07(10) . .
N2 Cu2 C8 94.73(10) 2_655 .
O3 Cu2 C8 99.17(9) . 2_655
O3 Cu2 C8 29.43(9) 2_655 2_655
N2 Cu2 C8 94.73(10) . 2_655
N2 Cu2 C8 127.07(10) 2_655 2_655
C8 Cu2 C8 119.34(13) . 2_655
C3 C2 C7 118.4(3) . .
C3 C2 C1 117.4(3) . .
C7 C2 C1 124.0(3) . .
C22' N2 C26 89.4(12) . .
C22' N2 C22 44.6(14) . .
C26 N2 C22 116.1(4) . .
C22' N2 C26' 111.4(16) . .
C26 N2 C26' 66.8(7) . .
C22 N2 C26' 89.0(7) . .
C22' N2 Cu2 129.1(13) . .
C26 N2 Cu2 117.9(3) . .
C22 N2 Cu2 125.5(3) . .
C26' N2 Cu2 118.7(7) . .
C8 O3 Cu2 102.08(19) . .
C27 N3 C28 125.0(3) . .
C4 C3 C2 121.1(3) . .
C34 N4 C33 123.3(2) . .
C5 C4 C3 120.3(4) . .
C9 O5 Cu1 113.56(17) . .
C37 N5 C38 116.4(3) . .
C37 N5 Cu1 119.0(2) . 6_455
C38 N5 Cu1 124.37(19) . 6_455
C4 C5 C6 119.4(4) . .
C18 N6 C19 122.1(3) . .
C5 C6 C7 121.2(3) . .
C6 C7 C2 119.4(3) . .
C6 C7 C8 119.2(3) . .
C2 C7 C8 121.3(3) . .
O4 C8 O3 122.5(3) . .
O4 C8 C7 121.4(3) . .
O3 C8 C7 116.1(3) . .
O4 C8 Cu2 74.33(17) . .
O3 C8 Cu2 48.49(14) . .
C7 C8 Cu2 163.0(2) . .
O6 C9 O5 122.9(3) . .
O6 C9 C10 118.6(2) . .
O5 C9 C10 118.5(2) . .
C11 C10 C10 119.20(19) . 2_755
C11 C10 C9 119.7(3) . .
C10 C10 C9 120.81(15) 2_755 .
C10 C11 C12 120.8(3) . .
C12 C12 C11 119.9(2) 2_755 .
N1 C13 C14 123.4(3) . .
C15 C14 C13 120.6(3) . .
C16 C15 C14 115.0(3) . .
C16 C15 C18 125.1(3) . .
C14 C15 C18 119.8(3) . .
C15 C16 C17 120.7(3) . .
N1 C17 C16 123.9(3) . .
O7 C18 N6 122.9(3) . .
O7 C18 C15 119.9(3) . .
N6 C18 C15 117.3(3) . .
N6 C19 C19 113.5(2) . 2_655
N6 C19 C20 108.9(3) . .
C19 C19 C20 110.1(2) 2_655 .
C21 C20 C19 110.9(3) . .
C21 C21 C20 110.2(3) 2_655 .
N2 C22 C23 122.0(5) . .
N2 C22' C23' 130(2) . .
C22 C23 C24 122.3(4) . .
C24 C23' C22' 122(3) . .
C23' C24 C25 84.1(10) . .
C23' C24 C23 50.1(14) . .
C25 C24 C23 114.7(4) . .
C23' C24 C25' 117.1(14) . .
C25 C24 C25' 66.8(7) . .
C23 C24 C25' 92.8(7) . .
C23' C24 C27 125.9(12) . .
C25 C24 C27 123.2(3) . .
C23 C24 C27 121.4(3) . .
C25' C24 C27 116.7(7) . .
C24 C25 C26 120.8(4) . .
C26' C25' C24 115.4(16) . .
N2 C26 C25 122.8(4) . .
C25' C26' N2 120.7(17) . .
O8 C27 N3 124.1(3) . .
O8 C27 C24 119.4(3) . .
N3 C27 C24 116.4(3) . .
N3 C28 C33 111.2(2) . .
N3 C28 C29 108.3(3) . .
C33 C28 C29 110.6(3) . .
C30 C29 C28 112.9(3) . .
C31 C30 C29 111.2(3) . .
C30 C31 C32 110.6(3) . .
C33 C32 C31 110.7(3) . .
N4 C33 C32 109.6(3) . .
N4 C33 C28 111.1(2) . .
C32 C33 C28 111.4(2) . .
O9 C34 N4 124.1(3) . .
O9 C34 C35 119.5(2) . .
N4 C34 C35 116.4(2) . .
C36 C35 C39 116.6(3) . .
C36 C35 C34 123.7(3) . .
C39 C35 C34 119.7(2) . .
C37 C36 C35 119.4(3) . .
N5 C37 C36 124.3(3) . .
N5 C38 C39 122.7(3) . .
C38 C39 C35 120.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.943(2) .
Cu1 O5 2.0125(19) .
Cu1 N1 2.028(2) .
Cu1 N5 2.047(2) 6_656
Cu1 O1W 2.290(2) .
O1 C1 1.282(3) .
N1 C13 1.295(4) .
N1 C17 1.309(4) .
C1 O2 1.231(3) .
C1 C2 1.513(4) .
Cu2 O3 1.950(2) .
Cu2 O3 1.950(2) 2_655
Cu2 N2 2.001(3) .
Cu2 N2 2.002(3) 2_655
Cu2 C8 2.546(3) .
Cu2 C8 2.546(3) 2_655
C2 C3 1.390(4) .
C2 C7 1.402(4) .
N2 C22' 1.08(3) .
N2 C26 1.312(5) .
N2 C22 1.351(6) .
N2 C26' 1.519(19) .
O3 C8 1.279(3) .
N3 C27 1.331(4) .
N3 C28 1.470(4) .
C3 C4 1.381(5) .
O4 C8 1.234(3) .
N4 C34 1.326(3) .
N4 C33 1.461(3) .
C4 C5 1.372(6) .
O5 C9 1.279(3) .
N5 C37 1.332(4) .
N5 C38 1.333(4) .
N5 Cu1 2.047(2) 6_455
C5 C6 1.378(5) .
O6 C9 1.239(3) .
N6 C18 1.340(4) .
N6 C19 1.464(4) .
C6 C7 1.389(4) .
C7 C8 1.496(4) .
O7 C18 1.221(4) .
O8 C27 1.228(4) .
O9 C34 1.227(3) .
C9 C10 1.496(4) .
C10 C11 1.380(4) .
C10 C10 1.412(6) 2_755
C11 C12 1.391(5) .
C12 C12 1.371(7) 2_755
C13 C14 1.378(5) .
C14 C15 1.361(4) .
C15 C16 1.357(5) .
C15 C18 1.518(4) .
C16 C17 1.364(5) .
C19 C19 1.527(6) 2_655
C19 C20 1.534(4) .
C20 C21 1.520(5) .
C21 C21 1.505(7) 2_655
C22 C23 1.353(7) .
C22' C23' 1.45(3) .
C23 C24 1.371(6) .
C23' C24 1.19(3) .
C24 C25 1.355(5) .
C24 C25' 1.49(2) .
C24 C27 1.501(5) .
C25 C26 1.396(6) .
C25' C26' 1.39(2) .
C28 C33 1.524(4) .
C28 C29 1.529(4) .
C29 C30 1.509(5) .
C30 C31 1.506(5) .
C31 C32 1.534(4) .
C32 C33 1.520(4) .
C34 C35 1.518(4) .
C35 C36 1.377(4) .
C35 C39 1.384(4) .
C36 C37 1.372(4) .
C38 C39 1.377(4) .
