#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214144.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_7214144
loop_
_publ_author_name
'Wang, Jin-Hua'
'Tang, Gui-Mei'
'Wang, Yong-Tao'
'Qin, Ting-Xiao'
'Ng, Seik Weng'
_publ_section_title
;
 Metal-directed assembly of coordination polymers with the versatile
 ligand 2-(1H-benzotriazol-1-yl) acetic acid: from discrete structures to
 two-dimensional networks
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2660
_journal_paper_doi               10.1039/c3ce42099j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C24 H21 Cu2 N9 O8'
_chemical_formula_weight         690.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                98.015(1)
_cell_angle_beta                 91.021(1)
_cell_angle_gamma                114.802(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4850(9)
_cell_length_b                   10.5635(10)
_cell_length_c                   15.7452(16)
_cell_measurement_reflns_used    4569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0688
_cell_measurement_theta_min      2.3319
_cell_volume                     1413.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12423
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_correction_T_min  0.7443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0848P)²+1.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                5024
_reflns_number_total             6346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42099j.txt
_cod_data_source_block           compound_7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214144
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34697(5) 0.22237(4) 0.57203(3) 0.02645(14) Uani 1 1 d . . .
Cu2 Cu 0.48095(5) 0.57042(4) 0.58480(3) 0.02508(13) Uani 1 1 d . . .
O1 O 0.3954(4) 0.3316(3) 0.71480(18) 0.0477(8) Uani 1 1 d . . .
O1W O 0.354(2) 0.0043(19) 1.0549(12) 0.187(7) Uani 0.50 1 d PU A 1
H11 H 0.3560 0.0706 1.0304 0.281 Uiso 0.50 1 d PR A 1
H12 H 0.3734 0.0312 1.1083 0.281 Uiso 0.50 1 d PR A 1
O1W' O 0.9127(19) 0.4896(16) 0.7636(10) 0.160(5) Uani 0.50 1 d PU B 2
H13 H 0.8638 0.4488 0.7154 0.240 Uiso 0.50 1 d PR B 2
H14 H 0.8512 0.4624 0.8018 0.240 Uiso 0.50 1 d PR B 2
O2 O 0.5258(4) 0.5603(3) 0.70348(17) 0.0398(7) Uani 1 1 d . . .
O3 O 0.5001(3) 0.1491(3) 0.5891(2) 0.0378(6) Uani 1 1 d . . .
O4 O 0.7276(3) 0.3422(3) 0.6081(2) 0.0456(7) Uani 1 1 d . . .
O5 O 0.1741(3) 0.2490(3) 0.5241(2) 0.0428(7) Uani 1 1 d . . .
O6 O 0.2201(3) 0.4758(3) 0.56294(19) 0.0384(6) Uani 1 1 d . . .
O7 O 0.5022(3) 0.3975(2) 0.53687(15) 0.0244(5) Uani 1 1 d . . .
H7 H 0.5903 0.4076 0.5557 0.037 Uiso 1 1 calc R . .
N1 N 0.4282(12) 0.3978(9) 0.8926(5) 0.060(2) Uani 0.50 1 d PDU C 1
N2 N 0.4829(15) 0.3160(14) 0.9319(9) 0.082(2) Uani 0.50 1 d PDU C 1
N3 N 0.3785(13) 0.2420(12) 0.9769(7) 0.083(2) Uani 0.50 1 d PDU C 1
C2 C 0.5047(18) 0.5001(12) 0.8412(5) 0.054(4) Uani 0.50 1 d PDU C 1
H2A H 0.6158 0.5370 0.8564 0.064 Uiso 0.50 1 calc PR C 1
H2B H 0.4754 0.5775 0.8563 0.064 Uiso 0.50 1 calc PR C 1
C3 C 0.2850(8) 0.3704(7) 0.9141(4) 0.0504(19) Uani 0.50 1 d PGDU C 1
C4 C 0.1798(11) 0.4231(8) 0.8923(5) 0.101(4) Uani 0.50 1 d PGU C 1
H4 H 0.2059 0.4891 0.8550 0.121 Uiso 0.50 1 calc PR C 1
C5 C 0.0356(10) 0.3773(11) 0.9261(6) 0.109(4) Uani 0.50 1 d PGU C 1
H5 H -0.0348 0.4126 0.9115 0.131 Uiso 0.50 1 calc PR C 1
C6 C -0.0034(9) 0.2787(11) 0.9818(6) 0.104(4) Uani 0.50 1 d PGU C 1
H6 H -0.0999 0.2481 1.0044 0.125 Uiso 0.50 1 calc PR C 1
C7 C 0.1018(12) 0.2260(9) 1.0036(5) 0.088(3) Uani 0.50 1 d PGU C 1
H7A H 0.0757 0.1600 1.0408 0.105 Uiso 0.50 1 calc PR C 1
C8 C 0.2460(10) 0.2718(8) 0.9697(5) 0.073(3) Uani 0.50 1 d PGDU C 1
N1' N 0.5378(13) 0.4036(8) 0.8868(5) 0.060(2) Uani 0.50 1 d PD C 2
N2' N 0.6667(13) 0.3754(12) 0.8926(7) 0.082(2) Uani 0.50 1 d PD C 2
N3' N 0.6643(13) 0.2873(11) 0.9399(7) 0.083(2) Uani 0.50 1 d PD C 2
C2' C 0.5558(18) 0.5057(12) 0.8350(5) 0.054(4) Uani 0.50 1 d PD C 2
H2'A H 0.6666 0.5594 0.8312 0.064 Uiso 0.50 1 calc PR C 2
H2'B H 0.5175 0.5704 0.8645 0.064 Uiso 0.50 1 calc PR C 2
C3' C 0.4340(10) 0.3171(8) 0.9321(5) 0.0504(19) Uani 0.50 1 d PGD C 2
C4' C 0.2818(10) 0.2883(11) 0.9507(6) 0.101(4) Uani 0.50 1 d PG C 2
H4' H 0.2303 0.3357 0.9281 0.121 Uiso 0.50 1 calc PR C 2
C5' C 0.2067(9) 0.1886(11) 1.0032(7) 0.109(4) Uani 0.50 1 d PG C 2
H5' H 0.1049 0.1693 1.0156 0.131 Uiso 0.50 1 calc PR C 2
C6' C 0.2837(12) 0.1178(9) 1.0370(5) 0.104(4) Uani 0.50 1 d PG C 2
H6' H 0.2334 0.0511 1.0721 0.125 Uiso 0.50 1 calc PR C 2
C7' C 0.4358(12) 0.1466(8) 1.0184(5) 0.088(3) Uani 0.50 1 d PG C 2
H7' H 0.4873 0.0993 1.0410 0.105 Uiso 0.50 1 calc PR C 2
C8' C 0.5110(8) 0.2463(9) 0.9660(5) 0.073(3) Uani 0.50 1 d PGD C 2
N4 N 0.6096(4) -0.0111(3) 0.6546(2) 0.0323(7) Uani 1 1 d . . .
N5 N 0.6114(4) -0.1240(3) 0.6049(2) 0.0322(7) Uani 1 1 d . . .
N6 N 0.4990(4) -0.2370(3) 0.62742(19) 0.0294(6) Uani 1 1 d . . .
N7 N -0.0632(4) 0.1869(3) 0.4153(2) 0.0388(8) Uani 1 1 d . . .
N8 N -0.1737(4) 0.0798(3) 0.4469(2) 0.0356(7) Uani 1 1 d . . .
N9 N -0.1900(4) -0.0382(3) 0.3992(2) 0.0335(7) Uani 1 1 d . . .
C1 C 0.4764(5) 0.4556(4) 0.7431(2) 0.0358(9) Uani 1 1 d D . .
C9 C 0.6433(4) 0.2160(4) 0.6113(3) 0.0322(8) Uani 1 1 d . . .
C10 C 0.7210(5) 0.1309(4) 0.6455(3) 0.0394(9) Uani 1 1 d . . .
H10A H 0.7967 0.1243 0.6066 0.047 Uiso 1 1 calc R . .
H10B H 0.7765 0.1801 0.7011 0.047 Uiso 1 1 calc R . .
C11 C 0.4937(5) -0.0502(4) 0.7091(2) 0.0346(8) Uani 1 1 d . . .
C12 C 0.4392(7) 0.0253(5) 0.7697(3) 0.0517(12) Uani 1 1 d . . .
H12A H 0.4850 0.1236 0.7810 0.062 Uiso 1 1 calc R . .
C13 C 0.3152(7) -0.0536(6) 0.8112(3) 0.0606(14) Uani 1 1 d . . .
H13A H 0.2760 -0.0074 0.8521 0.073 Uiso 1 1 calc R . .
C14 C 0.2442(7) -0.2028(6) 0.7944(3) 0.0598(14) Uani 1 1 d . . .
H14A H 0.1600 -0.2519 0.8244 0.072 Uiso 1 1 calc R . .
C15 C 0.2971(6) -0.2770(5) 0.7344(3) 0.0485(11) Uani 1 1 d . . .
H15 H 0.2509 -0.3753 0.7231 0.058 Uiso 1 1 calc R . .
C16 C 0.4237(5) -0.1970(4) 0.6915(2) 0.0332(8) Uani 1 1 d . . .
C17 C 0.1461(4) 0.3553(4) 0.5239(3) 0.0309(8) Uani 1 1 d . . .
C18 C 0.0012(5) 0.3275(4) 0.4653(3) 0.0441(11) Uani 1 1 d . . .
H18A H -0.0772 0.3386 0.5004 0.053 Uiso 1 1 calc R . .
H18B H 0.0293 0.3967 0.4267 0.053 Uiso 1 1 calc R . .
C19 C -0.0036(5) 0.1378(4) 0.3479(3) 0.0404(10) Uani 1 1 d . . .
C20 C 0.1149(6) 0.2055(6) 0.2961(3) 0.0574(14) Uani 1 1 d . . .
H20 H 0.1704 0.3032 0.3041 0.069 Uiso 1 1 calc R . .
C21 C 0.1433(6) 0.1202(7) 0.2340(4) 0.0698(17) Uani 1 1 d . . .
H21 H 0.2214 0.1609 0.1983 0.084 Uiso 1 1 calc R . .
C22 C 0.0597(6) -0.0289(7) 0.2205(3) 0.0637(15) Uani 1 1 d . . .
H22 H 0.0836 -0.0827 0.1761 0.076 Uiso 1 1 calc R . .
C23 C -0.0556(5) -0.0955(5) 0.2715(3) 0.0488(11) Uani 1 1 d . . .
H23 H -0.1105 -0.1934 0.2634 0.059 Uiso 1 1 calc R . .
C24 C -0.0861(4) -0.0081(4) 0.3365(3) 0.0368(9) 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'
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
O5 Cu1 O3 162.03(13) . .
O5 Cu1 O7 92.36(11) . .
O3 Cu1 O7 93.17(10) . .
O5 Cu1 N9 87.64(12) . 2_556
O3 Cu1 N9 85.81(12) . 2_556
O7 Cu1 N9 176.52(12) . 2_556
O5 Cu1 O1 106.57(13) . .
O3 Cu1 O1 90.46(13) . .
O7 Cu1 O1 90.60(10) . .
N9 Cu1 O1 92.74(12) 2_556 .
O2 Cu2 O7 94.99(11) . .
O2 Cu2 N6 86.65(12) . 1_565
O7 Cu2 N6 169.55(12) . 1_565
O2 Cu2 O7 164.35(12) . 2_666
O7 Cu2 O7 82.53(9) . 2_666
N6 Cu2 O7 93.10(11) 1_565 2_666
O2 Cu2 O6 105.76(12) . .
O7 Cu2 O6 95.84(10) . .
N6 Cu2 O6 93.64(12) 1_565 .
O7 Cu2 O6 89.88(11) 2_666 .
O2 Cu2 Cu2 134.53(9) . 2_666
O7 Cu2 Cu2 41.52(7) . 2_666
N6 Cu2 Cu2 133.39(9) 1_565 2_666
O7 Cu2 Cu2 41.01(6) 2_666 2_666
O6 Cu2 Cu2 93.78(8) . 2_666
C1 O1 Cu1 127.6(3) . .
H11 O1W H12 110.2 . .
H13 O1W' H14 108.2 . .
C1 O2 Cu2 129.9(3) . .
C9 O3 Cu1 128.8(2) . .
C17 O5 Cu1 133.4(3) . .
C17 O6 Cu2 121.2(2) . .
Cu2 O7 Cu1 114.49(11) . .
Cu2 O7 Cu2 97.47(9) . 2_666
Cu1 O7 Cu2 123.27(12) . 2_666
Cu2 O7 H7 106.8 . .
Cu1 O7 H7 106.8 . .
Cu2 O7 H7 106.8 2_666 .
C3 N1 N2 109.0(8) . .
C3 N1 C2 121.8(11) . .
N2 N1 C2 129.1(13) . .
N3 N2 N1 108.8(11) . .
N2 N3 C8 109.5(10) . .
N1 C2 C1 118.0(8) . .
N1 C2 H2A 107.8 . .
C1 C2 H2A 107.8 . .
N1 C2 H2B 107.8 . .
C1 C2 H2B 107.8 . .
H2A C2 H2B 107.1 . .
N1 C3 C4 131.9(7) . .
N1 C3 C8 108.0(7) . .
C4 C3 C8 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C7 C8 C3 120.0 . .
C7 C8 N3 135.4(7) . .
C3 C8 N3 104.6(7) . .
C3' N1' N2' 105.6(8) . .
C3' N1' C2' 141.5(12) . .
N2' N1' C2' 112.9(12) . .
N3' N2' N1' 118.0(11) . .
N2' N3' C8' 99.3(9) . .
N1' C2' C1 118.1(8) . .
N1' C2' H2'A 107.8 . .
C1 C2' H2'A 107.8 . .
N1' C2' H2'B 107.8 . .
C1 C2' H2'B 107.8 . .
H2'A C2' H2'B 107.1 . .
N1' C3' C4' 135.6(8) . .
N1' C3' C8' 104.4(8) . .
C4' C3' C8' 120.0 . .
C3' C4' C5' 120.0 . .
C3' C4' H4' 120.0 . .
C5' C4' H4' 120.0 . .
C6' C5' C4' 120.0 . .
C6' C5' H5' 120.0 . .
C4' C5' H5' 120.0 . .
C5' C6' C7' 120.0 . .
C5' C6' H11 150.0 . .
C5' C6' H6' 120.0 . .
C7' C6' H6' 120.0 . .
C6' C7' C8' 120.0 . .
C6' C7' H7' 120.0 . .
C8' C7' H7' 120.0 . .
C7' C8' C3' 120.0 . .
C7' C8' N3' 127.3(7) . .
C3' C8' N3' 112.7(7) . .
N5 N4 C11 111.2(3) . .
N5 N4 C10 120.4(3) . .
C11 N4 C10 128.4(3) . .
N6 N5 N4 107.0(3) . .
N5 N6 C16 109.9(3) . .
N5 N6 Cu2 121.1(2) . 1_545
C16 N6 Cu2 128.1(2) . 1_545
N8 N7 C19 110.9(3) . .
N8 N7 C18 119.4(4) . .
C19 N7 C18 127.8(4) . .
N9 N8 N7 107.6(3) . .
N8 N9 C24 109.4(3) . .
N8 N9 Cu1 118.8(3) . 2_556
C24 N9 Cu1 131.8(3) . 2_556
O1 C1 O2 128.8(4) . .
O1 C1 C2' 122.7(5) . .
O2 C1 C2' 108.0(5) . .
O1 C1 C2 118.0(5) . .
O2 C1 C2 112.5(5) . .
O4 C9 O3 127.5(3) . .
O4 C9 C10 117.1(3) . .
O3 C9 C10 115.4(3) . .
N4 C10 C9 112.6(3) . .
N4 C10 H10A 109.1 . .
C9 C10 H10A 109.1 . .
N4 C10 H10B 109.1 . .
C9 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
N4 C11 C16 104.6(3) . .
N4 C11 C12 133.6(4) . .
C16 C11 C12 121.8(4) . .
C13 C12 C11 116.1(4) . .
C13 C12 H12A 121.9 . .
C11 C12 H12A 121.9 . .
C12 C13 C14 122.5(4) . .
C12 C13 H13A 118.7 . .
C14 C13 H13A 118.7 . .
C15 C14 C13 121.3(5) . .
C15 C14 H14A 119.3 . .
C13 C14 H14A 119.3 . .
C14 C15 C16 116.5(4) . .
C14 C15 H15 121.8 . .
C16 C15 H15 121.8 . .
N6 C16 C11 107.3(3) . .
N6 C16 C15 131.0(4) . .
C11 C16 C15 121.7(4) . .
O6 C17 O5 128.4(4) . .
O6 C17 C18 117.4(3) . .
O5 C17 C18 114.2(3) . .
N7 C18 C17 111.5(3) . .
N7 C18 H18A 109.3 . .
C17 C18 H18A 109.3 . .
N7 C18 H18B 109.3 . .
C17 C18 H18B 109.3 . .
H18A C18 H18B 108.0 . .
N7 C19 C24 105.1(3) . .
N7 C19 C20 132.6(4) . .
C24 C19 C20 122.3(5) . .
C21 C20 C19 115.8(5) . .
C21 C20 H20 122.1 . .
C19 C20 H20 122.1 . .
C20 C21 C22 123.0(5) . .
C20 C21 H21 118.5 . .
C22 C21 H21 118.5 . .
C23 C22 C21 121.3(6) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C22 C23 C24 116.2(5) . .
C22 C23 H23 121.9 . .
C24 C23 H23 121.9 . .
N9 C24 C19 106.8(4) . .
N9 C24 C23 131.8(4) . .
C19 C24 C23 121.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.934(3) .
Cu1 O3 1.941(3) .
Cu1 O7 1.981(2) .
Cu1 N9 2.012(3) 2_556
Cu1 O1 2.322(3) .
Cu2 O2 1.936(3) .
Cu2 O7 1.969(2) .
Cu2 N6 1.985(3) 1_565
Cu2 O7 1.989(2) 2_666
Cu2 O6 2.244(3) .
Cu2 Cu2 2.9752(8) 2_666
O1 C1 1.219(5) .
O1W H11 0.8401 .
O1W H12 0.8400 .
O1W' H13 0.8401 .
O1W' H14 0.8399 .
O2 C1 1.265(4) .
O3 C9 1.255(5) .
O4 C9 1.243(4) .
O5 C17 1.258(4) .
O6 C17 1.228(5) .
O7 Cu2 1.989(2) 2_666
O7 H7 0.8400 .
N1 C3 1.325(11) .
N1 N2 1.383(13) .
N1 C2 1.399(9) .
N2 N3 1.274(12) .
N3 C8 1.424(11) .
C2 C1 1.534(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C8 1.3900 .
C7 H7A 0.9300 .
N1' C3' 1.329(10) .
N1' N2' 1.380(12) .
N1' C2' 1.397(9) .
N2' N3' 1.264(11) .
N3' C8' 1.419(11) .
C2' C1 1.534(8) .
C2' H2'A 0.9700 .
C2' H2'B 0.9700 .
C3' C4' 1.3900 .
C3' C8' 1.3900 .
C4' C5' 1.3900 .
C4' H4' 0.9300 .
C5' C6' 1.3900 .
C5' H5' 0.9300 .
C6' C7' 1.3900 .
C6' H11 1.0022 .
C6' H6' 0.9300 .
C7' C8' 1.3900 .
C7' H11 0.8894 .
C7' H7' 0.9300 .
N4 N5 1.339(4) .
N4 C11 1.366(5) .
N4 C10 1.456(5) .
N5 N6 1.323(4) .
N6 C16 1.367(5) .
N6 Cu2 1.985(3) 1_545
N7 N8 1.344(4) .
N7 C19 1.352(6) .
N7 C18 1.448(5) .
N8 N9 1.309(5) .
N9 C24 1.381(5) .
N9 Cu1 2.012(3) 2_556
C9 C10 1.522(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.390(5) .
C11 C12 1.401(6) .
C12 C13 1.364(7) .
C12 H12A 0.9300 .
C13 C14 1.412(8) .
C13 H13A 0.9300 .
C14 C15 1.378(7) .
C14 H14A 0.9300 .
C15 C16 1.396(6) .
C15 H15 0.9300 .
C17 C18 1.538(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C24 1.388(6) .
C19 C20 1.400(6) .
C20 C21 1.344(9) .
C20 H20 0.9300 .
C21 C22 1.417(8) .
C21 H21 0.9300 .
C22 C23 1.371(7) .
C22 H22 0.9300 .
C23 C24 1.397(7) .
C23 H23 0.9300 .
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
O1w' H13 O4 0.84 1.99 2.828(14) 173.8
O1w' H14 N2' 0.84 2.25 3.08(2) 173.8
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
O5 Cu1 O1 C1 -85.7(4) . .
O3 Cu1 O1 C1 100.1(4) . .
O7 Cu1 O1 C1 7.0(4) . .
N9 Cu1 O1 C1 -174.0(4) 2_556 .
O7 Cu2 O2 C1 -44.3(4) . .
N6 Cu2 O2 C1 146.0(4) 1_565 .
O7 Cu2 O2 C1 -124.4(4) 2_666 .
O6 Cu2 O2 C1 53.2(4) . .
Cu2 Cu2 O2 C1 -58.8(4) 2_666 .
O5 Cu1 O3 C9 137.6(4) . .
O7 Cu1 O3 C9 29.9(3) . .
N9 Cu1 O3 C9 -153.4(4) 2_556 .
O1 Cu1 O3 C9 -60.7(3) . .
O3 Cu1 O5 C17 -149.3(4) . .
O7 Cu1 O5 C17 -41.5(4) . .
N9 Cu1 O5 C17 142.0(4) 2_556 .
O1 Cu1 O5 C17 49.8(4) . .
O2 Cu2 O6 C17 -102.7(3) . .
O7 Cu2 O6 C17 -5.8(3) . .
N6 Cu2 O6 C17 169.7(3) 1_565 .
O7 Cu2 O6 C17 76.6(3) 2_666 .
Cu2 Cu2 O6 C17 35.8(3) 2_666 .
O2 Cu2 O7 Cu1 63.66(14) . .
N6 Cu2 O7 Cu1 162.3(6) 1_565 .
O7 Cu2 O7 Cu1 -131.88(17) 2_666 .
O6 Cu2 O7 Cu1 -42.78(14) . .
Cu2 Cu2 O7 Cu1 -131.88(17) 2_666 .
O2 Cu2 O7 Cu2 -164.46(12) . 2_666
N6 Cu2 O7 Cu2 -65.8(6) 1_565 2_666
O7 Cu2 O7 Cu2 0.0 2_666 2_666
O6 Cu2 O7 Cu2 89.11(11) . 2_666
O5 Cu1 O7 Cu2 58.65(15) . .
O3 Cu1 O7 Cu2 -138.46(14) . .
O1 Cu1 O7 Cu2 -47.97(14) . .
O5 Cu1 O7 Cu2 -59.36(16) . 2_666
O3 Cu1 O7 Cu2 103.53(15) . 2_666
O1 Cu1 O7 Cu2 -165.97(15) . 2_666
C3 N1 N2 N3 -0.8(14) . .
C2 N1 N2 N3 176.3(10) . .
N1 N2 N3 C8 -0.1(15) . .
C3 N1 C2 C1 -86.1(16) . .
N2 N1 C2 C1 97.2(16) . .
N2 N1 C3 C4 -180.0(8) . .
C2 N1 C3 C4 2.7(13) . .
N2 N1 C3 C8 1.3(10) . .
C2 N1 C3 C8 -175.9(7) . .
N1 C3 C4 C5 -178.5(9) . .
C8 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C7 0.0 . .
C5 C6 C7 C8 0.0 . .
C6 C7 C8 C3 0.0 . .
C6 C7 C8 N3 -179.7(11) . .
N1 C3 C8 C7 178.9(7) . .
C4 C3 C8 C7 0.0 . .
N1 C3 C8 N3 -1.4(8) . .
C4 C3 C8 N3 179.8(8) . .
N2 N3 C8 C7 -179.4(8) . .
N2 N3 C8 C3 0.9(12) . .
C3' N1' N2' N3' -4.0(13) . .
C2' N1' N2' N3' 178.0(10) . .
N1' N2' N3' C8' 3.0(13) . .
C3' N1' C2' C1 -75(2) . .
N2' N1' C2' C1 101.8(14) . .
N2' N1' C3' C4' -178.0(8) . .
C2' N1' C3' C4' -0.9(19) . .
N2' N1' C3' C8' 2.7(9) . .
C2' N1' C3' C8' 179.8(12) . .
N1' C3' C4' C5' -179.3(11) . .
C8' C3' C4' C5' 0.0 . .
C3' C4' C5' C6' 0.0 . .
C4' C5' C6' C7' 0.0 . .
C5' C6' C7' C8' 0.0 . .
C6' C7' C8' C3' 0.0 . .
C6' C7' C8' N3' -179.3(10) . .
N1' C3' C8' C7' 179.5(8) . .
C4' C3' C8' C7' 0.0 . .
N1' C3' C8' N3' -1.2(8) . .
C4' C3' C8' N3' 179.4(8) . .
N2' N3' C8' C7' 178.3(8) . .
N2' N3' C8' C3' -1.0(10) . .
C11 N4 N5 N6 -0.9(4) . .
C10 N4 N5 N6 179.8(3) . .
N4 N5 N6 C16 0.3(4) . .
N4 N5 N6 Cu2 -169.5(2) . 1_545
C19 N7 N8 N9 -1.9(4) . .
C18 N7 N8 N9 -167.7(3) . .
N7 N8 N9 C24 1.4(4) . .
N7 N8 N9 Cu1 179.9(2) . 2_556
Cu1 O1 C1 O2 17.1(7) . .
Cu1 O1 C1 C2' -153.6(9) . .
Cu1 O1 C1 C2 -173.6(9) . .
Cu2 O2 C1 O1 5.4(7) . .
Cu2 O2 C1 C2' 177.2(8) . .
Cu2 O2 C1 C2 -164.4(8) . .
N1' C2' C1 O1 2.1(18) . .
N1' C2' C1 O2 -170.3(12) . .
N1' C2' C1 C2 82(2) . .
N1 C2 C1 O1 -3.9(18) . .
N1 C2 C1 O2 167.1(11) . .
N1 C2 C1 C2' -114(4) . .
Cu1 O3 C9 O4 -18.5(6) . .
Cu1 O3 C9 C10 161.9(3) . .
N5 N4 C10 C9 113.4(4) . .
C11 N4 C10 C9 -65.7(5) . .
O4 C9 C10 N4 174.3(4) . .
O3 C9 C10 N4 -6.0(5) . .
N5 N4 C11 C16 1.1(4) . .
C10 N4 C11 C16 -179.7(3) . .
N5 N4 C11 C12 -176.7(4) . .
C10 N4 C11 C12 2.5(7) . .
N4 C11 C12 C13 178.4(4) . .
C16 C11 C12 C13 0.9(7) . .
C11 C12 C13 C14 -0.3(8) . .
C12 C13 C14 C15 -0.1(9) . .
C13 C14 C15 C16 0.0(8) . .
N5 N6 C16 C11 0.4(4) . .
Cu2 N6 C16 C11 169.3(3) 1_545 .
N5 N6 C16 C15 178.5(4) . .
Cu2 N6 C16 C15 -12.5(6) 1_545 .
N4 C11 C16 N6 -0.9(4) . .
C12 C11 C16 N6 177.2(4) . .
N4 C11 C16 C15 -179.3(4) . .
C12 C11 C16 C15 -1.1(6) . .
C14 C15 C16 N6 -177.3(4) . .
C14 C15 C16 C11 0.6(7) . .
Cu2 O6 C17 O5 35.0(6) . .
Cu2 O6 C17 C18 -143.8(3) . .
Cu1 O5 C17 O6 -7.3(7) . .
Cu1 O5 C17 C18 171.5(3) . .
N8 N7 C18 C17 91.0(4) . .
C19 N7 C18 C17 -72.1(5) . .
O6 C17 C18 N7 172.8(4) . .
O5 C17 C18 N7 -6.2(5) . .
N8 N7 C19 C24 1.6(4) . .
C18 N7 C19 C24 165.9(4) . .
N8 N7 C19 C20 -177.6(4) . .
C18 N7 C19 C20 -13.3(7) . .
N7 C19 C20 C21 179.6(5) . .
C24 C19 C20 C21 0.4(7) . .
C19 C20 C21 C22 0.2(8) . .
C20 C21 C22 C23 -0.7(9) . .
C21 C22 C23 C24 0.5(7) . .
N8 N9 C24 C19 -0.4(4) . .
Cu1 N9 C24 C19 -178.6(3) 2_556 .
N8 N9 C24 C23 178.7(4) . .
Cu1 N9 C24 C23 0.4(7) 2_556 .
N7 C19 C24 N9 -0.8(4) . .
C20 C19 C24 N9 178.6(4) . .
N7 C19 C24 C23 -180.0(4) . .
C20 C19 C24 C23 -0.6(6) . .
C22 C23 C24 N9 -178.9(4) . .
C22 C23 C24 C19 0.1(6) . .
