#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:35:01 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181622 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224508.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_7224508
loop_
_publ_author_name
'Liu, Lu'
'Peng, Yan-Fen'
'Lv, Xiu-Xiu'
'Li, Ke'
'Li, Bao-Long'
'Wu, Bing'
_publ_section_title
;
 Construction of three coordination polymers based on tetranuclear
 copper(ii) clusters: syntheses, structures and photocatalytic properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2490
_journal_paper_doi               10.1039/C5CE02492G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C52 H54 Cu6 N10 O34, 4(H2 O)'
_chemical_formula_sum            'C52 H62 Cu6 N10 O38'
_chemical_formula_weight         1816.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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
_audit_update_record
;
2015-11-26 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.473(4)
_cell_angle_beta                 107.198(4)
_cell_angle_gamma                105.458(4)
_cell_formula_units_Z            1
_cell_length_a                   10.9419(4)
_cell_length_b                   11.4047(5)
_cell_length_c                   14.4901(7)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.9820
_cell_measurement_theta_min      3.8410
_cell_volume                     1621.47(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14743
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  0.6853
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0356
_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)+(0.0447P)²+0.5825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                5862
_reflns_number_total             6937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02492g2.cif
_cod_data_source_block           cuitpbtc
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224508--7224510.cif.
;
_cod_original_cell_volume        1621.47(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224508
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 0.45012(3) 0.58711(3) 0.44419(3) 0.01813(10) Uani 1 1 d .
Cu2 Cu 0.21455(3) 0.37504(3) 0.49562(3) 0.01486(10) Uani 1 1 d D
Cu3 Cu -0.13317(3) 0.79382(3) -0.14342(2) 0.01577(10) Uani 1 1 d .
O1 O 0.52059(17) 0.75050(18) 0.42520(16) 0.0191(4) Uani 1 1 d .
O2 O 0.73094(18) 0.75220(18) 0.43412(16) 0.0204(5) Uani 1 1 d .
O3 O 1.02685(17) 1.30545(18) 0.48296(15) 0.0184(4) Uani 1 1 d .
O4 O 1.03042(19) 1.1434(2) 0.38026(16) 0.0252(5) Uani 1 1 d .
O5 O 0.52554(18) 1.29240(18) 0.37656(16) 0.0194(4) Uani 1 1 d .
O6 O 0.37167(17) 1.10590(19) 0.34600(16) 0.0209(5) Uani 1 1 d .
O7 O 0.04792(18) 0.8291(2) -0.15326(15) 0.0204(5) Uani 1 1 d .
O8 O 0.09704(19) 0.6523(2) -0.14192(18) 0.0301(5) Uani 1 1 d .
O9 O 0.5570(2) 0.6491(2) -0.1401(2) 0.0383(6) Uani 1 1 d .
O10 O 0.70381(18) 0.8280(2) -0.13658(15) 0.0210(5) Uani 1 1 d .
O11 O 0.6104(2) 1.2109(2) -0.1099(2) 0.0373(6) Uani 1 1 d D
H1W H 0.644(4) 1.2926(19) -0.085(3) 0.045 Uiso 1 1 d D
O12 O 0.4152(2) 1.2261(2) -0.1010(2) 0.0351(6) Uani 1 1 d .
O13 O 0.38002(17) 0.41997(18) 0.46668(15) 0.0149(4) Uani 1 1 d D
H2W H 0.372(3) 0.372(3) 0.4140(17) 0.018 Uiso 1 1 d D
O14 O 0.4173(3) 0.5100(3) 0.2850(2) 0.0441(7) Uani 1 1 d D
H3W H 0.447(3) 0.453(3) 0.261(3) 0.053 Uiso 1 1 d D
H4W H 0.331(2) 0.490(4) 0.250(3) 0.053 Uiso 1 1 d D
O15 O 0.2838(2) 0.5152(2) 0.64299(17) 0.0254(5) Uani 1 1 d D
H5W H 0.329(3) 0.575(2) 0.638(3) 0.030 Uiso 1 1 d D
H6W H 0.2103(14) 0.4710(18) 0.6409(13) 0.030 Uiso 1 1 d D
O16 O -0.20555(18) 0.77588(19) -0.28683(15) 0.0173(4) Uani 1 1 d D
H7W H -0.143(2) 0.801(3) -0.311(2) 0.021 Uiso 1 1 d D
H8W H -0.259(2) 0.820(3) -0.299(2) 0.021 Uiso 1 1 d D
O17 O 0.2472(2) 0.5527(2) 0.0042(2) 0.0378(6) Uani 1 1 d D
H9W H 0.203(3) 0.579(4) -0.046(2) 0.045 Uiso 1 1 d D
H10W H 0.300(3) 0.520(3) -0.019(3) 0.045 Uiso 1 1 d D
O18 O -0.1613(2) 0.5650(3) -0.1502(2) 0.0451(7) Uani 1 1 d D
H11W H -0.155(4) 0.484(2) -0.146(3) 0.054 Uiso 1 1 d D
H12W H -0.070(2) 0.597(3) -0.141(3) 0.054 Uiso 1 1 d D
O19 O 0.3653(2) 1.4551(3) -0.1199(3) 0.0531(8) Uani 1 1 d D
H13W H 0.433(3) 1.515(3) -0.121(3) 0.064 Uiso 1 1 d D
H14W H 0.396(4) 1.390(2) -0.116(3) 0.064 Uiso 1 1 d D
N1 N 0.2601(2) 0.5884(2) 0.39888(18) 0.0171(5) Uani 1 1 d .
N2 N 0.1618(2) 0.5007(2) 0.41794(18) 0.0172(5) Uani 1 1 d .
N3 N 0.0664(2) 0.6119(2) 0.32735(19) 0.0194(5) Uani 1 1 d .
N4 N -0.0565(2) 0.8286(2) 0.00095(18) 0.0191(5) Uani 1 1 d .
N5 N -0.0459(2) 0.8596(2) 0.15614(18) 0.0200(5) Uani 1 1 d .
C1 C -0.0331(3) 0.6599(3) 0.2669(2) 0.0253(7) Uani 1 1 d .
H1A H -0.1242 0.6074 0.2587 0.030 Uiso 1 1 calc R
H1B H -0.0255 0.6562 0.2009 0.030 Uiso 1 1 calc R
C2 C -0.0120(3) 0.7938(3) 0.3145(2) 0.0270(7) Uani 1 1 d .
H2A H -0.0420 0.7944 0.3719 0.032 Uiso 1 1 calc R
H2B H 0.0846 0.8411 0.3385 0.032 Uiso 1 1 calc R
C3 C -0.0884(3) 0.8574(3) 0.2433(2) 0.0238(7) Uani 1 1 d .
H3A H -0.1855 0.8128 0.2217 0.029 Uiso 1 1 calc R
H3B H -0.0719 0.9431 0.2774 0.029 Uiso 1 1 calc R
C4 C 0.2006(3) 0.6532(3) 0.3454(2) 0.0200(6) Uani 1 1 d .
H4A H 0.2447 0.7196 0.3224 0.024 Uiso 1 1 calc R
C5 C 0.0471(3) 0.5175(3) 0.3739(2) 0.0190(6) Uani 1 1 d .
H5A H -0.0372 0.4702 0.3746 0.023 Uiso 1 1 calc R
C6 C -0.1254(3) 0.8112(3) 0.0618(2) 0.0191(6) Uani 1 1 d .
H6A H -0.2189 0.7698 0.0411 0.023 Uiso 1 1 calc R
C7 C 0.0752(3) 0.8927(3) 0.0612(2) 0.0243(7) Uani 1 1 d .
H7A H 0.1482 0.9189 0.0389 0.029 Uiso 1 1 calc R
C8 C 0.0835(3) 0.9121(3) 0.1567(2) 0.0268(7) Uani 1 1 d .
H8A H 0.1617 0.9532 0.2126 0.032 Uiso 1 1 calc R
C9 C 0.6697(2) 0.9332(3) 0.4139(2) 0.0131(5) Uani 1 1 d .
C10 C 0.8005(3) 1.0007(2) 0.4225(2) 0.0138(6) Uani 1 1 d .
H10A H 0.8673 0.9616 0.4311 0.017 Uiso 1 1 calc R
C11 C 0.8320(2) 1.1256(2) 0.4185(2) 0.0127(5) Uani 1 1 d .
C12 C 0.7336(3) 1.1837(3) 0.4055(2) 0.0138(6) Uani 1 1 d .
H12A H 0.7566 1.2693 0.4059 0.017 Uiso 1 1 calc R
C13 C 0.6011(2) 1.1159(3) 0.3919(2) 0.0131(5) Uani 1 1 d .
C14 C 0.5702(3) 0.9906(3) 0.3975(2) 0.0151(6) Uani 1 1 d .
H14A H 0.4814 0.9447 0.3902 0.018 Uiso 1 1 calc R
C15 C 0.6387(3) 0.8014(3) 0.4253(2) 0.0149(6) Uani 1 1 d .
C16 C 0.9736(2) 1.1957(3) 0.4264(2) 0.0147(6) Uani 1 1 d .
C17 C 0.4915(3) 1.1760(3) 0.3702(2) 0.0148(6) Uani 1 1 d .
C18 C 0.2678(2) 0.8332(3) -0.1424(2) 0.0160(6) Uani 1 1 d .
C19 C 0.3585(3) 0.7679(3) -0.1446(2) 0.0163(6) Uani 1 1 d .
H19A H 0.3312 0.6812 -0.1497 0.020 Uiso 1 1 calc R
C20 C 0.4897(3) 0.8308(3) -0.1392(2) 0.0164(6) Uani 1 1 d .
C21 C 0.5291(3) 0.9585(3) -0.1324(2) 0.0174(6) Uani 1 1 d .
H21A H 0.6166 1.0007 -0.1303 0.021 Uiso 1 1 calc R
C22 C 0.4401(3) 1.0245(3) -0.1285(2) 0.0171(6) Uani 1 1 d .
C23 C 0.3093(3) 0.9612(3) -0.1338(2) 0.0185(6) Uani 1 1 d .
H23A H 0.2488 1.0057 -0.1316 0.022 Uiso 1 1 calc R
C24 C 0.1267(3) 0.7645(3) -0.1462(2) 0.0190(6) Uani 1 1 d .
C25 C 0.5896(3) 0.7618(3) -0.1389(2) 0.0184(6) Uani 1 1 d .
C26 C 0.4853(3) 1.1634(3) -0.1127(2) 0.0235(7) 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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O13 96.76(8) . 2_666
O1 Cu1 O13 178.80(9) . .
O13 Cu1 O13 82.30(8) 2_666 .
O1 Cu1 N1 93.39(9) . .
O13 Cu1 N1 158.53(9) 2_666 .
O13 Cu1 N1 87.26(8) . .
O1 Cu1 O14 88.61(10) . .
O13 Cu1 O14 111.67(10) 2_666 .
O13 Cu1 O14 92.43(10) . .
N1 Cu1 O14 87.38(10) . .
O1 Cu1 Cu1 138.04(6) . 2_666
O13 Cu1 Cu1 41.28(5) 2_666 2_666
O13 Cu1 Cu1 41.01(5) . 2_666
N1 Cu1 Cu1 125.76(7) . 2_666
O14 Cu1 Cu1 105.83(9) . 2_666
O13 Cu2 O3 162.80(9) . 1_445
O13 Cu2 O2 91.33(8) . 2_666
O3 Cu2 O2 93.07(8) 1_445 2_666
O13 Cu2 N2 86.60(8) . .
O3 Cu2 N2 88.25(8) 1_445 .
O2 Cu2 N2 176.91(9) 2_666 .
O13 Cu2 O15 98.94(8) . .
O3 Cu2 O15 97.61(8) 1_445 .
O2 Cu2 O15 90.85(9) 2_666 .
N2 Cu2 O15 91.75(9) . .
N4 Cu3 O10 90.99(9) . 1_455
N4 Cu3 O16 174.65(9) . .
O10 Cu3 O16 87.79(8) 1_455 .
N4 Cu3 O7 91.02(9) . .
O10 Cu3 O7 157.21(9) 1_455 .
O16 Cu3 O7 88.11(8) . .
N4 Cu3 O18 89.43(10) . .
O10 Cu3 O18 110.02(8) 1_455 .
O16 Cu3 O18 95.89(9) . .
O7 Cu3 O18 92.70(8) . .
C15 O1 Cu1 126.67(18) . .
C15 O2 Cu2 135.54(18) . 2_666
C16 O3 Cu2 111.01(17) . 1_665
C24 O7 Cu3 131.55(19) . .
C25 O10 Cu3 134.6(2) . 1_655
C26 O11 H1W 113(3) . .
Cu2 O13 Cu1 122.31(10) . 2_666
Cu2 O13 Cu1 119.60(10) . .
Cu1 O13 Cu1 97.70(8) 2_666 .
Cu2 O13 H2W 110(2) . .
Cu1 O13 H2W 101(2) 2_666 .
Cu1 O13 H2W 103(2) . .
Cu1 O14 H3W 128(3) . .
Cu1 O14 H4W 109(3) . .
H3W O14 H4W 107(3) . .
Cu2 O15 H5W 107(3) . .
Cu2 O15 H6W 78.4(11) . .
H5W O15 H6W 151(3) . .
Cu3 O16 H7W 112(2) . .
Cu3 O16 H8W 108(2) . .
H7W O16 H8W 109(2) . .
H9W O17 H10W 104(2) . .
Cu3 O18 H11W 170(2) . .
Cu3 O18 H12W 79(2) . .
H11W O18 H12W 92(2) . .
H13W O19 H14W 104(3) . .
C4 N1 N2 107.4(2) . .
C4 N1 Cu1 132.67(18) . .
N2 N1 Cu1 119.75(18) . .
C5 N2 N1 106.5(2) . .
C5 N2 Cu2 134.10(19) . .
N1 N2 Cu2 119.33(17) . .
C5 N3 C4 105.2(2) . .
C5 N3 C1 129.1(2) . .
C4 N3 C1 125.7(2) . .
C6 N4 C7 105.3(2) . .
C6 N4 Cu3 125.97(18) . .
C7 N4 Cu3 128.05(19) . .
C6 N5 C8 107.3(2) . .
C6 N5 C3 126.3(2) . .
C8 N5 C3 126.4(3) . .
N3 C1 C2 111.0(3) . .
N3 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N3 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C3 C2 C1 112.4(3) . .
C3 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
C3 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
N5 C3 C2 111.1(2) . .
N5 C3 H3A 109.4 . .
C2 C3 H3A 109.4 . .
N5 C3 H3B 109.4 . .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
N1 C4 N3 110.4(2) . .
N1 C4 H4A 124.8 . .
N3 C4 H4A 124.8 . .
N2 C5 N3 110.5(2) . .
N2 C5 H5A 124.7 . .
N3 C5 H5A 124.7 . .
N4 C6 N5 111.6(2) . .
N4 C6 H6A 124.2 . .
N5 C6 H6A 124.2 . .
C8 C7 N4 109.8(3) . .
C8 C7 H7A 125.1 . .
N4 C7 H7A 125.1 . .
C7 C8 N5 106.0(3) . .
C7 C8 H8A 127.0 . .
N5 C8 H8A 127.0 . .
C14 C9 C10 119.6(2) . .
C14 C9 C15 120.8(2) . .
C10 C9 C15 119.6(2) . .
C11 C10 C9 119.9(2) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.3(2) . .
C10 C11 C16 118.8(2) . .
C12 C11 C16 120.9(2) . .
C11 C12 C13 120.3(2) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C12 C13 C14 119.1(2) . .
C12 C13 C17 120.7(2) . .
C14 C13 C17 120.2(2) . .
C9 C14 C13 120.6(2) . .
C9 C14 H14A 119.7 . .
C13 C14 H14A 119.7 . .
O2 C15 O1 126.7(3) . .
O2 C15 C9 117.7(2) . .
O1 C15 C9 115.6(2) . .
O4 C16 O3 125.0(2) . .
O4 C16 C11 118.5(3) . .
O3 C16 C11 116.4(2) . .
O6 C17 O5 124.3(3) . .
O6 C17 C13 117.4(2) . .
O5 C17 C13 118.3(2) . .
C23 C18 C19 119.4(2) . .
C23 C18 C24 120.6(2) . .
C19 C18 C24 119.9(3) . .
C18 C19 C20 120.4(3) . .
C18 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C21 C20 C19 119.6(3) . .
C21 C20 C25 119.6(2) . .
C19 C20 C25 120.8(3) . .
C20 C21 C22 120.4(2) . .
C20 C21 H21A 119.8 . .
C22 C21 H21A 119.8 . .
C21 C22 C23 119.7(3) . .
C21 C22 C26 120.7(2) . .
C23 C22 C26 119.5(3) . .
C18 C23 C22 120.5(3) . .
C18 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
O8 C24 O7 125.5(2) . .
O8 C24 C18 119.3(3) . .
O7 C24 C18 115.2(3) . .
O9 C25 O10 125.2(3) . .
O9 C25 C20 119.9(2) . .
O10 C25 C20 114.9(3) . .
O12 C26 O11 123.5(3) . .
O12 C26 C22 123.3(3) . .
O11 C26 C22 113.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9067(18) .
Cu1 O13 1.9536(19) 2_666
Cu1 O13 1.9642(18) .
Cu1 N1 1.991(2) .
Cu1 O14 2.245(3) .
Cu1 Cu1 2.9502(7) 2_666
Cu2 O13 1.9304(18) .
Cu2 O3 1.9370(17) 1_445
Cu2 O2 1.996(2) 2_666
Cu2 N2 2.032(2) .
Cu2 O15 2.280(2) .
Cu3 N4 1.951(2) .
Cu3 O10 1.9518(18) 1_455
Cu3 O16 1.954(2) .
Cu3 O7 1.9661(17) .
Cu3 O18 2.530(3) .
O1 C15 1.267(3) .
O2 C15 1.263(3) .
O2 Cu2 1.996(2) 2_666
O3 C16 1.281(3) .
O3 Cu2 1.9370(17) 1_665
O4 C16 1.237(3) .
O5 C17 1.263(3) .
O6 C17 1.256(3) .
O7 C24 1.266(4) .
O8 C24 1.248(4) .
O9 C25 1.235(4) .
O10 C25 1.265(3) .
O10 Cu3 1.9518(18) 1_655
O11 C26 1.317(3) .
O11 H1W 0.886(19) .
O12 C26 1.211(4) .
O13 Cu1 1.9536(19) 2_666
O13 H2W 0.844(18) .
O14 H3W 0.875(19) .
O14 H4W 0.880(18) .
O15 H5W 0.752(16) .
O15 H6W 0.817(14) .
O16 H7W 0.861(17) .
O16 H8W 0.866(17) .
O17 H9W 0.882(18) .
O17 H10W 0.882(18) .
O18 H11W 0.949(19) .
O18 H12W 0.931(18) .
O19 H13W 0.874(18) .
O19 H14W 0.892(19) .
N1 C4 1.295(4) .
N1 N2 1.382(3) .
N2 C5 1.306(4) .
N3 C5 1.345(4) .
N3 C4 1.348(3) .
N3 C1 1.461(4) .
N4 C6 1.320(4) .
N4 C7 1.379(3) .
N5 C6 1.333(4) .
N5 C8 1.380(4) .
N5 C3 1.470(4) .
C1 C2 1.519(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 C3 1.516(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 H4A 0.9400 .
C5 H5A 0.9400 .
C6 H6A 0.9400 .
C7 C8 1.344(5) .
C7 H7A 0.9400 .
C8 H8A 0.9400 .
C9 C14 1.392(4) .
C9 C10 1.392(3) .
C9 C15 1.492(4) .
C10 C11 1.388(4) .
C10 H10A 0.9400 .
C11 C12 1.389(4) .
C11 C16 1.504(3) .
C12 C13 1.390(3) .
C12 H12A 0.9400 .
C13 C14 1.397(4) .
C13 C17 1.509(4) .
C14 H14A 0.9400 .
C18 C23 1.385(4) .
C18 C19 1.396(4) .
C18 C24 1.515(3) .
C19 C20 1.396(4) .
C19 H19A 0.9400 .
C20 C21 1.385(4) .
C20 C25 1.507(4) .
C21 C22 1.390(4) .
C21 H21A 0.9400 .
C22 C23 1.395(4) .
C22 C26 1.492(4) .
C23 H23A 0.9400 .
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
O11 H1W O17 0.886(19) 1.85(2) 2.705(4) 162(4) 2_675
O13 H2W O16 0.844(18) 2.26(2) 2.949(3) 139(3) 2_565
O14 H3W O9 0.875(19) 1.96(3) 2.723(4) 145(4) 2_665
O14 H4W O18 0.880(18) 1.87(2) 2.729(4) 166(4) 2_565
O15 H5W O5 0.752(16) 1.970(17) 2.706(3) 166(4) 2_676
O15 H6W O3 0.817(14) 2.640(14) 3.181(3) 125.2(14) 1_445
O16 H7W O4 0.861(17) 1.844(18) 2.696(3) 171(3) 2_675
O16 H8W O6 0.866(17) 1.703(19) 2.558(3) 169(3) 2_575
O17 H9W O8 0.882(18) 1.960(18) 2.835(4) 171(3) .
O17 H10W O19 0.882(18) 1.96(2) 2.786(4) 156(3) 1_545
O18 H12W O8 0.931(18) 1.77(2) 2.696(3) 172(4) .
O19 H13W O9 0.874(18) 1.862(19) 2.727(3) 170(4) 1_565
O19 H14W O12 0.892(19) 1.97(2) 2.838(4) 164(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O13 Cu1 O1 C15 31.7(2) 2_666 .
N1 Cu1 O1 C15 -167.3(2) . .
O14 Cu1 O1 C15 -80.0(2) . .
Cu1 Cu1 O1 C15 32.4(3) 2_666 .
N4 Cu3 O7 C24 78.0(3) . .
O10 Cu3 O7 C24 173.0(2) 1_455 .
O16 Cu3 O7 C24 -107.3(3) . .
O18 Cu3 O7 C24 -11.5(3) . .
O3 Cu2 O13 Cu1 -137.1(2) 1_445 2_666
O2 Cu2 O13 Cu1 -32.20(12) 2_666 2_666
N2 Cu2 O13 Cu1 150.11(13) . 2_666
O15 Cu2 O13 Cu1 58.87(13) . 2_666
O3 Cu2 O13 Cu1 100.1(3) 1_445 .
O2 Cu2 O13 Cu1 -155.00(12) 2_666 .
N2 Cu2 O13 Cu1 27.31(12) . .
O15 Cu2 O13 Cu1 -63.93(12) . .
O13 Cu1 O13 Cu2 134.20(16) 2_666 .
N1 Cu1 O13 Cu2 -26.99(12) . .
O14 Cu1 O13 Cu2 -114.25(12) . .
Cu1 Cu1 O13 Cu2 134.20(16) 2_666 .
O13 Cu1 O13 Cu1 0.0 2_666 2_666
N1 Cu1 O13 Cu1 -161.19(10) . 2_666
O14 Cu1 O13 Cu1 111.55(10) . 2_666
O1 Cu1 N1 C4 20.7(3) . .
O13 Cu1 N1 C4 138.9(3) 2_666 .
O13 Cu1 N1 C4 -160.3(3) . .
O14 Cu1 N1 C4 -67.8(3) . .
Cu1 Cu1 N1 C4 -175.5(3) 2_666 .
O1 Cu1 N1 N2 -165.1(2) . .
O13 Cu1 N1 N2 -46.9(4) 2_666 .
O13 Cu1 N1 N2 13.9(2) . .
O14 Cu1 N1 N2 106.5(2) . .
Cu1 Cu1 N1 N2 -1.2(2) 2_666 .
C4 N1 N2 C5 0.3(3) . .
Cu1 N1 N2 C5 -175.3(2) . .
C4 N1 N2 Cu2 177.4(2) . .
Cu1 N1 N2 Cu2 1.8(3) . .
O13 Cu2 N2 C5 159.4(3) . .
O3 Cu2 N2 C5 -4.2(3) 1_445 .
O15 Cu2 N2 C5 -101.7(3) . .
O13 Cu2 N2 N1 -16.7(2) . .
O3 Cu2 N2 N1 179.8(2) 1_445 .
O15 Cu2 N2 N1 82.2(2) . .
O10 Cu3 N4 C6 29.8(3) 1_455 .
O7 Cu3 N4 C6 -172.9(3) . .
O18 Cu3 N4 C6 -80.2(3) . .
O10 Cu3 N4 C7 -139.3(3) 1_455 .
O7 Cu3 N4 C7 18.0(3) . .
O18 Cu3 N4 C7 110.7(3) . .
C5 N3 C1 C2 116.1(3) . .
C4 N3 C1 C2 -66.1(4) . .
N3 C1 C2 C3 165.4(2) . .
C6 N5 C3 C2 122.0(3) . .
C8 N5 C3 C2 -58.0(4) . .
C1 C2 C3 N5 -59.3(3) . .
N2 N1 C4 N3 -0.4(3) . .
Cu1 N1 C4 N3 174.4(2) . .
C5 N3 C4 N1 0.4(3) . .
C1 N3 C4 N1 -177.9(3) . .
N1 N2 C5 N3 -0.1(3) . .
Cu2 N2 C5 N3 -176.5(2) . .
C4 N3 C5 N2 -0.2(3) . .
C1 N3 C5 N2 178.0(3) . .
C7 N4 C6 N5 -0.2(3) . .
Cu3 N4 C6 N5 -171.4(2) . .
C8 N5 C6 N4 0.0(3) . .
C3 N5 C6 N4 -180.0(3) . .
C6 N4 C7 C8 0.3(4) . .
Cu3 N4 C7 C8 171.2(2) . .
N4 C7 C8 N5 -0.3(4) . .
C6 N5 C8 C7 0.2(4) . .
C3 N5 C8 C7 -179.8(3) . .
C14 C9 C10 C11 2.4(4) . .
C15 C9 C10 C11 -175.8(3) . .
C9 C10 C11 C12 -0.2(4) . .
C9 C10 C11 C16 -179.1(2) . .
C10 C11 C12 C13 -2.9(4) . .
C16 C11 C12 C13 175.9(2) . .
C11 C12 C13 C14 3.8(4) . .
C11 C12 C13 C17 -175.4(3) . .
C10 C9 C14 C13 -1.5(4) . .
C15 C9 C14 C13 176.7(3) . .
C12 C13 C14 C9 -1.7(4) . .
C17 C13 C14 C9 177.6(3) . .
Cu2 O2 C15 O1 -31.7(5) 2_666 .
Cu2 O2 C15 C9 148.1(2) 2_666 .
Cu1 O1 C15 O2 2.9(4) . .
Cu1 O1 C15 C9 -176.89(18) . .
C14 C9 C15 O2 175.9(3) . .
C10 C9 C15 O2 -5.9(4) . .
C14 C9 C15 O1 -4.3(4) . .
C10 C9 C15 O1 173.9(2) . .
Cu2 O3 C16 O4 -4.6(3) 1_665 .
Cu2 O3 C16 C11 173.99(18) 1_665 .
C10 C11 C16 O4 42.6(4) . .
C12 C11 C16 O4 -136.2(3) . .
C10 C11 C16 O3 -136.1(3) . .
C12 C11 C16 O3 45.1(4) . .
C12 C13 C17 O6 170.9(3) . .
C14 C13 C17 O6 -8.3(4) . .
C12 C13 C17 O5 -8.4(4) . .
C14 C13 C17 O5 172.3(3) . .
C23 C18 C19 C20 -0.7(4) . .
C24 C18 C19 C20 -178.7(2) . .
C18 C19 C20 C21 -0.4(4) . .
C18 C19 C20 C25 178.4(3) . .
C19 C20 C21 C22 1.5(4) . .
C25 C20 C21 C22 -177.3(3) . .
C20 C21 C22 C23 -1.5(4) . .
C20 C21 C22 C26 174.9(3) . .
C19 C18 C23 C22 0.7(4) . .
C24 C18 C23 C22 178.8(3) . .
C21 C22 C23 C18 0.4(4) . .
C26 C22 C23 C18 -176.1(3) . .
Cu3 O7 C24 O8 8.9(5) . .
Cu3 O7 C24 C18 -170.86(18) . .
C23 C18 C24 O8 -171.4(3) . .
C19 C18 C24 O8 6.6(4) . .
C23 C18 C24 O7 8.3(4) . .
C19 C18 C24 O7 -173.6(3) . .
Cu3 O10 C25 O9 5.2(5) 1_655 .
Cu3 O10 C25 C20 -175.25(19) 1_655 .
C21 C20 C25 O9 176.5(3) . .
C19 C20 C25 O9 -2.4(4) . .
C21 C20 C25 O10 -3.1(4) . .
C19 C20 C25 O10 178.1(3) . .
C21 C22 C26 O12 -174.1(3) . .
C23 C22 C26 O12 2.3(5) . .
C21 C22 C26 O11 4.1(4) . .
C23 C22 C26 O11 -179.5(3) . .
