#------------------------------------------------------------------------------
#$Date: 2017-03-29 17:44:15 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/06/4510647.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_4510647
loop_
_publ_author_name
'Pérez-Yáñez, Sonia'
'Beobide, Garikoitz'
'Castillo, Oscar'
'Cepeda, Javier'
'Luque, Antonio'
'Román, Pascual'
_publ_contact_author
;
 Oscar Castillo. Departamento de Quimica Inorganica. 
 Facultad de Ciencia y Tecnologia
 Universidad del Pais Vasco,  Apdo. 644,
 E-48080 Bilbao, Spain
;
_publ_section_title
;
 Structural Diversity in a Copper(II)/Isophthalato/9-Methyladenine System.
 From One- to Three-Dimensional Metal-Biomolecule Frameworks
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3057
_journal_paper_doi               10.1021/cg400458a
_journal_volume                  13
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H19 Cu2 N5 O10, 1.5(H2 O)'
_chemical_formula_structural     'C22 H22 Cu2 N5 O11.5'
_chemical_formula_sum            'C22 H22 Cu2 N5 O11.5'
_chemical_formula_weight         667.53
_chemical_name_systematic
;
Poly[diaqua(mu3-isophthalato-kO:kO':k2O'',O''')(mu3-isophthalato-kO:kO':kO'')
(mu-9-methyladenine-kN1:kN7)dicopper(II)--water (1/1.5)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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           SHELXL97
_cell_angle_alpha                90.297(4)
_cell_angle_beta                 96.642(4)
_cell_angle_gamma                104.656(4)
_cell_formula_units_Z            4
_cell_length_a                   9.2360(4)
_cell_length_b                   12.4650(7)
_cell_length_c                   23.2130(9)
_cell_measurement_reflns_used    19325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.11
_cell_measurement_theta_min      3.84
_cell_volume                     2566.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4023
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19325
_diffrn_reflns_theta_full        67.11
_diffrn_reflns_theta_max         67.11
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'green '
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.395
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         9044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1066P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                5942
_reflns_number_total             9044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400458a_si_002.cif
_cod_data_source_block           "'compound5'"
_cod_depositor_comments
;
 Replacing the "&#x0096;" substring with the "--" substring in the
 _chemical_name_systematic data items value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_database_code               4510647
#BEGIN Tags that were not found in dictionaries:
_cell_oxdiff_twin_number         2
#END Tags that were not found in dictionaries
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 0.53793(10) 0.39197(7) 0.13804(4) 0.0253(2) Uani 1 1 d .
Cu2 Cu 0.47270(10) 0.10194(7) 0.50191(3) 0.0244(2) Uani 1 1 d .
Cu3 Cu 0.96288(9) 0.09657(6) -0.00516(3) 0.01802(19) Uani 1 1 d .
Cu4 Cu 1.05673(10) 0.61344(7) 0.64096(4) 0.0285(2) Uani 1 1 d .
N11 N 0.1377(6) 0.3840(4) 0.4429(2) 0.0284(11) Uani 1 1 d .
C12 C 0.1736(7) 0.4739(5) 0.4789(3) 0.0286(13) Uani 1 1 d .
H12 H 0.1177 0.5255 0.4703 0.034 Uiso 1 1 calc R
N13 N 0.2767(6) 0.4998(4) 0.5245(2) 0.0280(11) Uani 1 1 d .
C14 C 0.3531(7) 0.4208(5) 0.5338(2) 0.0252(12) Uani 1 1 d .
C15 C 0.3309(7) 0.3248(5) 0.4997(3) 0.0279(13) Uani 1 1 d .
C16 C 0.2184(8) 0.3070(5) 0.4524(2) 0.0296(13) Uani 1 1 d .
N16 N 0.1859(7) 0.2193(4) 0.4154(2) 0.0444(15) Uani 1 1 d .
H16A H 0.1160 0.2130 0.3868 0.053 Uiso 1 1 calc R
H16B H 0.2350 0.1693 0.4203 0.053 Uiso 1 1 calc R
N17 N 0.4318(6) 0.2644(4) 0.5212(2) 0.0277(11) Uani 1 1 d .
C18 C 0.5104(7) 0.3254(5) 0.5674(3) 0.0299(13) Uani 1 1 d .
H18 H 0.5867 0.3049 0.5910 0.036 Uiso 1 1 calc R
C19 C 0.5246(8) 0.5022(6) 0.6240(3) 0.0447(17) Uani 1 1 d .
H19A H 0.4744 0.5609 0.6194 0.067 Uiso 1 1 calc R
H19B H 0.6310 0.5322 0.6238 0.067 Uiso 1 1 calc R
H19C H 0.5061 0.4674 0.6601 0.067 Uiso 1 1 calc R
N19 N 0.4676(6) 0.4209(4) 0.5766(2) 0.0319(11) Uani 1 1 d .
N21 N 0.6701(5) 0.3823(4) 0.0571(2) 0.0230(10) Uani 1 1 d .
C22 C 0.6835(6) 0.4681(4) 0.0219(2) 0.0231(12) Uani 1 1 d .
H22 H 0.6301 0.5193 0.0299 0.028 Uiso 1 1 calc R
N23 N 0.7623(5) 0.4903(4) -0.0229(2) 0.0227(10) Uani 1 1 d .
C24 C 0.8354(6) 0.4123(4) -0.0313(2) 0.0188(11) Uani 1 1 d .
C25 C 0.8305(6) 0.3182(4) 0.0006(2) 0.0187(10) Uani 1 1 d .
C26 C 0.7419(6) 0.3023(4) 0.0471(2) 0.0209(11) Uani 1 1 d .
N26 N 0.7274(6) 0.2161(4) 0.0806(2) 0.0260(11) Uani 1 1 d .
H26A H 0.6728 0.2106 0.1086 0.031 Uiso 1 1 calc R
H26B H 0.7724 0.1654 0.0745 0.031 Uiso 1 1 calc R
N27 N 0.9196(5) 0.2566(4) -0.02056(19) 0.0197(9) Uani 1 1 d .
C28 C 0.9744(6) 0.3139(4) -0.0651(2) 0.0193(11) Uani 1 1 d .
H28 H 1.0374 0.2913 -0.0885 0.023 Uiso 1 1 calc R
N29 N 0.9288(5) 0.4079(4) -0.07274(19) 0.0196(9) Uani 1 1 d .
C29 C 0.9657(7) 0.4870(5) -0.1187(2) 0.0253(12) Uani 1 1 d .
H29A H 0.9191 0.5468 -0.1144 0.038 Uiso 1 1 calc R
H29B H 0.9291 0.4500 -0.1559 0.038 Uiso 1 1 calc R
H29C H 1.0731 0.5160 -0.1159 0.038 Uiso 1 1 calc R
C31 C 0.5080(6) 0.1278(4) 0.2407(2) 0.0208(11) Uani 1 1 d .
C32 C 0.5428(7) 0.0419(5) 0.2120(2) 0.0266(12) Uani 1 1 d .
H32 H 0.5578 0.0480 0.1731 0.032 Uiso 1 1 calc R
C33 C 0.5554(8) -0.0530(5) 0.2406(2) 0.0316(14) Uani 1 1 d .
H33 H 0.5757 -0.1115 0.2207 0.038 Uiso 1 1 calc R
C34 C 0.5377(7) -0.0601(5) 0.2990(2) 0.0279(13) Uani 1 1 d .
H34 H 0.5453 -0.1240 0.3183 0.033 Uiso 1 1 calc R
C35 C 0.5086(6) 0.0276(5) 0.3289(2) 0.0227(11) Uani 1 1 d .
C36 C 0.4909(6) 0.1208(5) 0.2992(2) 0.0229(11) Uani 1 1 d .
H36 H 0.4675 0.1786 0.3186 0.027 Uiso 1 1 calc R
C37 C 0.4892(6) 0.2300(5) 0.2106(2) 0.0227(11) Uani 1 1 d .
O11 O 0.4498(5) 0.3021(3) 0.23677(17) 0.0309(9) Uani 1 1 d .
O12 O 0.5210(4) 0.2390(3) 0.15793(15) 0.0239(8) Uani 1 1 d .
C38 C 0.5017(7) 0.0237(5) 0.3923(3) 0.0273(12) Uani 1 1 d .
O21 O 0.4819(7) 0.1063(4) 0.41828(18) 0.0437(13) Uani 1 1 d .
O22 O 0.5182(6) -0.0638(4) 0.41628(17) 0.0352(10) Uani 1 1 d .
C41 C 0.9256(7) 0.1387(5) 0.5597(2) 0.0239(12) Uani 1 1 d .
C42 C 0.9584(7) 0.2460(5) 0.5837(3) 0.0293(13) Uani 1 1 d .
H42 H 0.8920 0.2901 0.5748 0.035 Uiso 1 1 calc R
C43 C 1.0913(7) 0.2877(5) 0.6213(3) 0.0317(14) Uani 1 1 d .
C44 C 1.1904(7) 0.2214(5) 0.6333(3) 0.0349(14) Uani 1 1 d .
H44 H 1.2775 0.2474 0.6591 0.042 Uiso 1 1 calc R
C45 C 1.1604(7) 0.1163(5) 0.6071(3) 0.0298(13) Uani 1 1 d .
H45 H 1.2296 0.0737 0.6141 0.036 Uiso 1 1 calc R
C46 C 1.0300(7) 0.0752(5) 0.5710(2) 0.0286(13) Uani 1 1 d .
H46 H 1.0105 0.0047 0.5538 0.034 Uiso 1 1 calc R
C47 C 0.7738(7) 0.0908(5) 0.5268(3) 0.0310(14) Uani 1 1 d .
O31 O 0.6928(5) 0.1557(4) 0.5143(2) 0.0500(13) Uani 1 1 d .
O32 O 0.7365(5) -0.0121(4) 0.5168(2) 0.0419(11) Uani 1 1 d .
C48 C 1.1218(8) 0.4033(5) 0.6482(3) 0.0359(15) Uani 1 1 d .
O41 O 1.0560(5) 0.4658(3) 0.6189(2) 0.0372(11) Uani 1 1 d .
O42 O 1.2029(7) 0.4277(4) 0.6962(3) 0.0621(16) Uani 1 1 d .
C51 C 0.9756(6) 0.1321(5) 0.2541(2) 0.0218(11) Uani 1 1 d .
C52 C 0.9870(6) 0.1272(5) 0.1955(2) 0.0238(12) Uani 1 1 d .
H52 H 0.9521 0.1768 0.1713 0.029 Uiso 1 1 calc R
C53 C 1.0506(6) 0.0484(5) 0.1720(2) 0.0234(12) Uani 1 1 d .
C54 C 1.1044(7) -0.0247(5) 0.2089(3) 0.0305(13) Uani 1 1 d .
H54 H 1.1485 -0.0763 0.1938 0.037 Uiso 1 1 calc R
C55 C 1.0927(8) -0.0214(5) 0.2675(2) 0.0318(14) Uani 1 1 d .
H55 H 1.1283 -0.0706 0.2917 0.038 Uiso 1 1 calc R
C56 C 1.0271(7) 0.0566(5) 0.2903(2) 0.0291(13) Uani 1 1 d .
H56 H 1.0176 0.0582 0.3297 0.035 Uiso 1 1 calc R
C57 C 0.9110(6) 0.2199(5) 0.2774(2) 0.0248(12) Uani 1 1 d .
O51 O 0.8436(5) 0.2716(3) 0.24465(17) 0.0298(9) Uani 1 1 d .
O52 O 0.9410(5) 0.2377(3) 0.33319(17) 0.0294(9) Uani 1 1 d .
C58 C 1.0520(6) 0.0403(5) 0.1081(3) 0.0268(13) Uani 1 1 d .
O61 O 1.0204(6) 0.1181(3) 0.07893(17) 0.0379(11) Uani 1 1 d .
O62 O 1.0762(5) -0.0456(3) 0.08726(16) 0.0295(9) Uani 1 1 d .
C61 C 0.6093(6) -0.1413(4) 0.0579(2) 0.0237(12) Uani 1 1 d .
C62 C 0.5055(6) -0.0812(4) 0.0671(2) 0.0213(11) Uani 1 1 d .
H62 H 0.5136 -0.0122 0.0508 0.026 Uiso 1 1 calc R
C63 C 0.3901(6) -0.1234(4) 0.1002(2) 0.0199(11) Uani 1 1 d .
H63 H 0.3198 -0.0836 0.1055 0.024 Uiso 1 1 calc R
C64 C 0.3793(6) -0.2252(4) 0.1255(2) 0.0213(11) Uani 1 1 d .
H64 H 0.3034 -0.2523 0.1487 0.026 Uiso 1 1 calc R
C65 C 0.4816(7) -0.2872(4) 0.1165(2) 0.0241(12) Uani 1 1 d .
C66 C 0.5941(7) -0.2457(5) 0.0818(3) 0.0266(12) Uani 1 1 d .
H66 H 0.6602 -0.2878 0.0743 0.032 Uiso 1 1 calc R
C67 C 0.7416(6) -0.0929(5) 0.0267(2) 0.0229(12) Uani 1 1 d .
O71 O 0.7664(4) 0.0072(3) 0.01391(18) 0.0279(9) Uani 1 1 d .
O72 O 0.8268(5) -0.1548(3) 0.0184(2) 0.0419(12) Uani 1 1 d .
C68 C 0.4687(7) -0.3991(5) 0.1425(3) 0.0285(13) Uani 1 1 d .
O81 O 0.5501(5) -0.4554(3) 0.1234(2) 0.0333(10) Uani 1 1 d .
O82 O 0.3821(5) -0.4279(4) 0.1803(2) 0.0390(11) Uani 1 1 d .
O1W O 0.7317(5) 0.4401(3) 0.19558(19) 0.0323(9) Uani 1 1 d .
O2W O 0.3302(5) 0.3479(3) 0.09111(18) 0.0303(9) Uani 1 1 d .
O3W O 1.2349(5) 0.6664(4) 0.5973(2) 0.0376(11) Uani 1 1 d .
O4W O 0.8963(5) 0.5476(4) 0.68952(19) 0.0387(11) Uani 1 1 d .
O5W O 0.7989(5) 0.6202(4) 0.77937(19) 0.0343(10) Uiso 1 1 d .
O6W O 1.0247(9) 0.2937(6) 0.7803(3) 0.082(2) Uiso 1 1 d .
O7W O 0.7618(10) 0.3379(7) 0.7224(4) 0.101(3) Uiso 1 1 d .
H11W H 0.7635 0.4902 0.2235 0.152 Uiso 1 1 d .
H12W H 0.7691 0.3870 0.2084 0.152 Uiso 1 1 d .
H21W H 0.2991 0.3528 0.1237 0.152 Uiso 1 1 d .
H22W H 0.2978 0.3955 0.0706 0.152 Uiso 1 1 d .
H31W H 1.2523 0.6168 0.5755 0.152 Uiso 1 1 d .
H32W H 1.3028 0.7254 0.5913 0.152 Uiso 1 1 d .
H41W H 0.8691 0.5795 0.7180 0.152 Uiso 1 1 d .
H42W H 0.8634 0.4781 0.6952 0.152 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
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O81 Cu1 O12 176.07(18) 1_565 .
O81 Cu1 O2W 90.05(18) 1_565 .
O12 Cu1 O2W 90.42(16) . .
O81 Cu1 O1W 89.27(18) 1_565 .
O12 Cu1 O1W 89.70(17) . .
O2W Cu1 O1W 171.62(17) . .
O81 Cu1 N21 89.35(17) 1_565 .
O12 Cu1 N21 94.51(15) . .
O2W Cu1 N21 94.59(17) . .
O1W Cu1 N21 93.75(17) . .
O81 Cu1 O11 121.36(16) 1_565 .
O12 Cu1 O11 54.70(13) . .
O2W Cu1 O11 96.00(15) . .
O1W Cu1 O11 77.27(15) . .
N21 Cu1 O11 147.37(13) . .
O21 Cu2 O22 165.48(17) . 2_656
O21 Cu2 O31 89.0(2) . .
O22 Cu2 O31 87.4(2) 2_656 .
O21 Cu2 O32 86.6(2) . 2_656
O22 Cu2 O32 93.3(2) 2_656 2_656
O31 Cu2 O32 165.1(2) . 2_656
O21 Cu2 N17 102.04(17) . .
O22 Cu2 N17 92.27(17) 2_656 .
O31 Cu2 N17 94.7(2) . .
O32 Cu2 N17 100.09(19) 2_656 .
O21 Cu2 Cu2 87.71(12) . 2_656
O22 Cu2 Cu2 77.95(12) 2_656 2_656
O31 Cu2 Cu2 84.33(15) . 2_656
O32 Cu2 Cu2 81.29(13) 2_656 2_656
N17 Cu2 Cu2 170.20(13) . 2_656
O72 Cu3 O61 90.4(2) 2_755 .
O72 Cu3 O62 86.7(2) 2_755 2_755
O61 Cu3 O62 167.06(15) . 2_755
O72 Cu3 O71 166.70(16) 2_755 .
O61 Cu3 O71 86.0(2) . .
O62 Cu3 O71 93.90(19) 2_755 .
O72 Cu3 N27 90.75(17) 2_755 .
O61 Cu3 N27 97.12(17) . .
O62 Cu3 N27 95.53(16) 2_755 .
O71 Cu3 N27 102.40(16) . .
O72 Cu3 Cu3 84.12(13) 2_755 2_755
O61 Cu3 Cu3 86.52(12) . 2_755
O62 Cu3 Cu3 80.64(11) 2_755 2_755
O71 Cu3 Cu3 82.87(11) . 2_755
N27 Cu3 Cu3 173.75(12) . 2_755
O41 Cu4 O52 177.61(19) . 2_766
O41 Cu4 O4W 87.4(2) . .
O52 Cu4 O4W 91.25(19) 2_766 .
O41 Cu4 O3W 87.74(18) . .
O52 Cu4 O3W 93.39(18) 2_766 .
O4W Cu4 O3W 172.17(19) . .
O41 Cu4 N11 90.12(19) . 2_666
O52 Cu4 N11 91.85(17) 2_766 2_666
O4W Cu4 N11 90.34(18) . 2_666
O3W Cu4 N11 95.80(18) . 2_666
C12 N11 C16 117.9(5) . .
N13 C12 N11 129.4(5) . .
N13 C12 H12 115.3 . .
N11 C12 H12 115.3 . .
C12 N13 C14 111.6(5) . .
N13 C14 N19 127.3(5) . .
N13 C14 C15 125.5(5) . .
N19 C14 C15 107.1(5) . .
C14 C15 N17 109.8(5) . .
C14 C15 C16 117.4(5) . .
N17 C15 C16 132.9(5) . .
N16 C16 N11 117.8(6) . .
N16 C16 C15 123.9(5) . .
N11 C16 C15 118.2(5) . .
C16 N16 H16A 120.0 . .
C16 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
C18 N17 C15 103.8(5) . .
C18 N17 Cu2 119.3(4) . .
C15 N17 Cu2 136.7(4) . .
N17 C18 N19 113.4(5) . .
N17 C18 H18 123.3 . .
N19 C18 H18 123.3 . .
N19 C19 H19A 109.5 . .
N19 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N19 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C14 N19 C18 105.8(5) . .
C14 N19 C19 126.6(5) . .
C18 N19 C19 127.4(6) . .
C22 N21 C26 118.7(5) . .
C22 N21 Cu1 115.8(3) . .
C26 N21 Cu1 125.2(3) . .
N23 C22 N21 129.1(5) . .
N23 C22 H22 115.4 . .
N21 C22 H22 115.4 . .
C22 N23 C24 111.4(4) . .
N23 C24 N29 128.0(5) . .
N23 C24 C25 126.3(5) . .
N29 C24 C25 105.7(4) . .
N27 C25 C24 110.2(4) . .
N27 C25 C26 132.2(5) . .
C24 C25 C26 117.6(5) . .
N26 C26 N21 119.5(5) . .
N26 C26 C25 123.6(5) . .
N21 C26 C25 116.9(5) . .
C26 N26 H26A 120.0 . .
C26 N26 H26B 120.0 . .
H26A N26 H26B 120.0 . .
C28 N27 C25 104.1(4) . .
C28 N27 Cu3 119.0(3) . .
C25 N27 Cu3 136.4(3) . .
N27 C28 N29 112.8(4) . .
N27 C28 H28 123.6 . .
N29 C28 H28 123.6 . .
C28 N29 C24 107.0(4) . .
C28 N29 C29 126.1(4) . .
C24 N29 C29 126.7(4) . .
N29 C29 H29A 109.5 . .
N29 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N29 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C31 C36 119.9(5) . .
C32 C31 C37 121.9(5) . .
C36 C31 C37 118.2(5) . .
C31 C32 C33 120.7(5) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C32 C33 C34 119.5(5) . .
C32 C33 H33 120.3 . .
C34 C33 H33 120.3 . .
C33 C34 C35 120.4(5) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C36 C35 C34 119.5(5) . .
C36 C35 C38 120.1(5) . .
C34 C35 C38 120.4(5) . .
C31 C36 C35 120.0(5) . .
C31 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
O11 C37 O12 123.3(5) . .
O11 C37 C31 120.1(5) . .
O12 C37 C31 116.6(5) . .
C37 O11 Cu1 74.0(3) . .
C37 O12 Cu1 107.0(3) . .
O21 C38 O22 124.9(5) . .
O21 C38 C35 118.6(5) . .
O22 C38 C35 116.5(5) . .
C38 O21 Cu2 118.9(4) . .
C38 O22 Cu2 130.4(4) . 2_656
C42 C41 C46 119.5(6) . .
C42 C41 C47 118.9(5) . .
C46 C41 C47 121.4(5) . .
C41 C42 C43 120.2(5) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
C44 C43 C42 119.1(6) . .
C44 C43 C48 121.9(6) . .
C42 C43 C48 119.0(5) . .
C43 C44 C45 120.4(6) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C46 C45 C44 120.4(5) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C41 120.3(6) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
O31 C47 O32 125.9(6) . .
O31 C47 C41 117.2(6) . .
O32 C47 C41 116.8(5) . .
C47 O31 Cu2 121.0(4) . .
C47 O32 Cu2 124.7(4) . 2_656
O42 C48 O41 126.5(6) . .
O42 C48 C43 119.9(6) . .
O41 C48 C43 113.6(6) . .
C48 O41 Cu4 125.8(5) . .
C52 C51 C56 119.3(5) . .
C52 C51 C57 118.8(5) . .
C56 C51 C57 121.9(5) . .
C51 C52 C53 120.8(5) . .
C51 C52 H52 119.6 . .
C53 C52 H52 119.6 . .
C54 C53 C52 119.1(5) . .
C54 C53 C58 121.3(5) . .
C52 C53 C58 119.5(5) . .
C55 C54 C53 120.7(5) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C54 C55 C56 119.7(5) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C55 C56 C51 120.4(5) . .
C55 C56 H56 119.8 . .
C51 C56 H56 119.8 . .
O51 C57 O52 125.2(5) . .
O51 C57 C51 120.5(5) . .
O52 C57 C51 114.2(5) . .
C57 O52 Cu4 114.1(3) . 2_766
O62 C58 O61 125.1(6) . .
O62 C58 C53 117.7(5) . .
O61 C58 C53 117.0(5) . .
C58 O61 Cu3 119.8(4) . .
C58 O62 Cu3 126.7(4) . 2_755
C62 C61 C66 119.2(5) . .
C62 C61 C67 121.0(5) . .
C66 C61 C67 119.7(5) . .
C63 C62 C61 120.4(5) . .
C63 C62 H62 119.8 . .
C61 C62 H62 119.8 . .
C62 C63 C64 120.0(5) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C65 120.5(5) . .
C63 C64 H64 119.7 . .
C65 C64 H64 119.7 . .
C66 C65 C64 119.0(5) . .
C66 C65 C68 119.9(5) . .
C64 C65 C68 121.0(5) . .
C65 C66 C61 120.8(5) . .
C65 C66 H66 119.6 . .
C61 C66 H66 119.6 . .
O71 C67 O72 124.5(5) . .
O71 C67 C61 118.6(5) . .
O72 C67 C61 116.7(5) . .
C67 O71 Cu3 123.8(3) . .
C67 O72 Cu3 122.7(4) . 2_755
O82 C68 O81 125.9(5) . .
O82 C68 C65 119.0(5) . .
O81 C68 C65 115.1(5) . .
C68 O81 Cu1 125.6(4) . 1_545
Cu1 O1W H11W 134.4 . .
Cu1 O1W H12W 115.2 . .
H11W O1W H12W 102.3 . .
Cu1 O2W H21W 83.9 . .
Cu1 O2W H22W 120.1 . .
H21W O2W H22W 104.6 . .
Cu4 O3W H31W 114.6 . .
Cu4 O3W H32W 141.6 . .
H31W O3W H32W 103.7 . .
Cu4 O4W H41W 127.3 . .
Cu4 O4W H42W 125.5 . .
H41W O4W H42W 103.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O81 1.912(4) 1_565
Cu1 O12 1.936(4) .
Cu1 O2W 2.036(4) .
Cu1 O1W 2.060(5) .
Cu1 N21 2.373(4) .
Cu1 O11 2.677(4) .
Cu2 O21 1.953(4) .
Cu2 O22 1.957(4) 2_656
Cu2 O31 1.959(5) .
Cu2 O32 1.970(5) 2_656
Cu2 N17 2.205(5) .
Cu2 Cu2 2.716(2) 2_656
Cu3 O72 1.955(4) 2_755
Cu3 O61 1.961(4) .
Cu3 O62 1.969(4) 2_755
Cu3 O71 1.974(4) .
Cu3 N27 2.156(4) .
Cu3 Cu3 2.670(1) 2_755
Cu4 O41 1.906(4) .
Cu4 O52 1.941(4) 2_766
Cu4 O4W 1.980(4) .
Cu4 O3W 2.004(4) .
Cu4 N11 2.498(5) 2_666
N11 C12 1.341(8) .
N11 C16 1.361(7) .
C12 N13 1.319(8) .
C12 H12 0.9300 .
N13 C14 1.354(7) .
C14 N19 1.365(8) .
C14 C15 1.390(8) .
C15 N17 1.391(7) .
C15 C16 1.396(9) .
C16 N16 1.337(8) .
N16 H16A 0.8600 .
N16 H16B 0.8600 .
N17 C18 1.337(8) .
C18 N19 1.370(8) .
C18 H18 0.9300 .
C19 N19 1.448(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
N21 C22 1.340(7) .
N21 C26 1.363(7) .
C22 N23 1.328(7) .
C22 H22 0.9300 .
N23 C24 1.341(7) .
C24 N29 1.373(7) .
C24 C25 1.385(7) .
C25 N27 1.384(6) .
C25 C26 1.414(7) .
C26 N26 1.318(7) .
N26 H26A 0.8600 .
N26 H26B 0.8600 .
N27 C28 1.335(7) .
C28 N29 1.348(7) .
C28 H28 0.9300 .
N29 C29 1.467(6) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C31 C32 1.381(8) .
C31 C36 1.386(8) .
C31 C37 1.495(7) .
C32 C33 1.383(8) .
C32 H32 0.9300 .
C33 C34 1.385(8) .
C33 H33 0.9300 .
C34 C35 1.391(8) .
C34 H34 0.9300 .
C35 C36 1.390(8) .
C35 C38 1.481(8) .
C36 H36 0.9300 .
C37 O11 1.233(7) .
C37 O12 1.289(7) .
C38 O21 1.254(7) .
C38 O22 1.262(7) .
O22 Cu2 1.957(4) 2_656
C41 C42 1.393(8) .
C41 C46 1.398(8) .
C41 C47 1.493(9) .
C42 C43 1.401(9) .
C42 H42 0.9300 .
C43 C44 1.387(9) .
C43 C48 1.513(9) .
C44 C45 1.391(9) .
C44 H44 0.9300 .
C45 C46 1.366(9) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 O31 1.248(7) .
C47 O32 1.254(8) .
O32 Cu2 1.970(5) 2_656
C48 O42 1.259(8) .
C48 O41 1.261(8) .
C51 C52 1.379(7) .
C51 C56 1.399(8) .
C51 C57 1.498(7) .
C52 C53 1.403(8) .
C52 H52 0.9300 .
C53 C54 1.397(8) .
C53 C58 1.487(8) .
C54 C55 1.378(8) .
C54 H54 0.9300 .
C55 C56 1.399(8) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 O51 1.217(7) .
C57 O52 1.298(7) .
O52 Cu4 1.941(4) 2_766
C58 O62 1.254(7) .
C58 O61 1.260(7) .
O62 Cu3 1.969(4) 2_755
C61 C62 1.391(7) .
C61 C66 1.398(8) .
C61 C67 1.490(8) .
C62 C63 1.384(8) .
C62 H62 0.9300 .
C63 C64 1.386(7) .
C63 H63 0.9300 .
C64 C65 1.396(8) .
C64 H64 0.9300 .
C65 C66 1.386(8) .
C65 C68 1.504(8) .
C66 H66 0.9300 .
C67 O71 1.254(7) .
C67 O72 1.261(7) .
O72 Cu3 1.955(4) 2_755
C68 O82 1.249(7) .
C68 O81 1.263(7) .
O81 Cu1 1.912(4) 1_545
O1W H11W 0.8697 .
O1W H12W 0.8600 .
O2W H21W 0.8479 .
O2W H22W 0.8540 .
O3W H31W 0.8544 .
O3W H32W 0.8608 .
O4W H41W 0.8613 .
O4W H42W 0.8596 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N16 H16A O52 0.86 2.01 2.843(7) 162.3 1_455
N16 H16B O32 0.86 2.50 3.222(7) 142.2 2_656
N16 H16B O21 0.86 2.60 3.372(7) 150.3 .
N26 H26A O12 0.86 2.00 2.828(6) 159.8 .
N26 H26B O71 0.86 2.40 3.142(6) 144.6 .
N26 H26B O61 0.86 2.50 3.243(6) 145.7 .
O1W H11W O42 0.87 2.07 2.915(7) 162.3 2_766
O1W H12W O51 0.86 1.90 2.761(6) 173.6 .
O2W H21W O5W 0.85 2.57 3.417(6) 176.3 2_666
O2W H22W N23 0.85 1.96 2.810(6) 176.1 2_665
O3W H31W N13 0.85 1.95 2.799(6) 175.9 1_655
O3W H32W O21 0.86 2.53 3.388(7) 174.5 2_766
O4W H41W O5W 0.86 1.76 2.609(6) 169.8 .
O4W H42W O7W 0.86 1.91 2.749(10) 164.6 .
#BEGIN Loops that were not found in dictionaries:
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 1.0035 0.0019 0.0162 -0.0005 0.9996 0.0001 -0.1129 -0.0205 0.9941
#END Loops that were not found in dictionaries
