#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/80/2228041.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_2228041
loop_
_publ_author_name
'Derikvand, Zohreh'
'Attar Gharamaleki, Jafar'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II)
 trihydrate
;
_journal_coeditor_code           VM2038
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1316
_journal_page_last               m1317
_journal_paper_doi               10.1107/S160053681003059X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C13 H11 N2)2 [Cu (C7 H3 N1 O4)2], 3H2 O'
_chemical_formula_moiety
'2(C13 H11 N2 +), C14 H6 Cu N2 O8 2-, 3(H2 O)'
_chemical_formula_sum            'C40 H34 Cu N6 O11'
_chemical_formula_weight         838.27
_chemical_name_systematic
;
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
;
_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                102.056(12)
_cell_angle_beta                 103.785(11)
_cell_angle_gamma                105.573(12)
_cell_formula_units_Z            2
_cell_length_a                   10.8760(16)
_cell_length_b                   13.283(2)
_cell_length_c                   13.9820(19)
_cell_measurement_reflns_used    10347
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.57
_cell_volume                     1807.6(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'φ + 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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19456
_diffrn_reflns_theta_full        25.79
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS; Spek, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                4572
_reflns_number_total             6819
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            vm2038.cif
_cod_data_source_block           I
_cod_database_code               2228041
_cod_database_fobs_code          2228041
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.85975(4) 0.23585(3) 0.58073(2) 0.02560(10) Uani . . 1.000
O O1 0.7445(2) 0.20489(15) 0.67478(13) 0.0360(6) Uani . . 1.000
O O2 0.5978(2) 0.06732(17) 0.70104(14) 0.0433(7) Uani . . 1.000
O O3 0.95569(19) 0.20720(14) 0.47238(12) 0.0323(6) Uani . . 1.000
O O4 0.9737(2) 0.07042(15) 0.35947(13) 0.0382(6) Uani . . 1.000
O O5 0.69468(19) 0.28229(14) 0.47403(13) 0.0367(6) Uani . . 1.000
O O6 0.64662(19) 0.43248(15) 0.45922(13) 0.0337(6) Uani . . 1.000
O O7 1.06223(19) 0.28284(15) 0.70913(12) 0.0332(6) Uani . . 1.000
O O8 1.2315(2) 0.43696(17) 0.80731(14) 0.0464(7) Uani . . 1.000
N N1 0.7888(2) 0.08032(17) 0.53178(14) 0.0257(7) Uani . . 1.000
N N2 0.9302(2) 0.39729(16) 0.61666(14) 0.0223(6) Uani . . 1.000
C C1 0.6994(3) 0.0270(2) 0.57121(18) 0.0276(8) Uani . . 1.000
C C2 0.6431(3) -0.0846(2) 0.5344(2) 0.0363(9) Uani . . 1.000
C C3 0.6827(3) -0.1405(2) 0.4588(2) 0.0392(10) Uani . . 1.000
C C4 0.7773(3) -0.0835(2) 0.42055(19) 0.0323(9) Uani . . 1.000
C C5 0.8276(3) 0.0285(2) 0.45818(17) 0.0262(8) Uani . . 1.000
C C6 0.6768(3) 0.1051(2) 0.65601(18) 0.0312(9) Uani . . 1.000
C C7 0.9271(3) 0.1077(2) 0.42669(17) 0.0271(8) Uani . . 1.000
C C8 0.8614(2) 0.45192(19) 0.56787(16) 0.0210(7) Uani . . 1.000
C C9 0.9172(3) 0.5622(2) 0.58274(18) 0.0258(8) Uani . . 1.000
C C10 1.0461(3) 0.6180(2) 0.64911(18) 0.0286(9) Uani . . 1.000
C C11 1.1150(3) 0.5620(2) 0.70013(18) 0.0269(8) Uani . . 1.000
C C12 1.0549(3) 0.4513(2) 0.68252(17) 0.0237(8) Uani . . 1.000
C C13 0.7221(3) 0.3827(2) 0.49439(17) 0.0253(8) Uani . . 1.000
C C14 1.1228(3) 0.3841(2) 0.73790(18) 0.0282(9) Uani . . 1.000
N N3 0.1654(2) 0.17225(18) 0.11602(17) 0.0297(8) Uani . . 1.000
N N4 0.0470(2) 0.1067(2) -0.19910(16) 0.0295(8) Uani . . 1.000
C C15 0.1780(3) 0.0814(2) 0.05922(18) 0.0270(8) Uani . . 1.000
C C16 0.2329(3) 0.0150(2) 0.1093(2) 0.0325(9) Uani . . 1.000
C C17 0.2452(3) -0.0764(2) 0.0543(2) 0.0382(10) Uani . . 1.000
C C18 0.2056(3) -0.1044(2) -0.0542(2) 0.0360(9) Uani . . 1.000
C C19 0.1536(3) -0.0401(2) -0.1042(2) 0.0292(8) Uani . . 1.000
C C20 0.1369(2) 0.0542(2) -0.05001(17) 0.0233(8) Uani . . 1.000
C C21 0.0824(2) 0.1246(2) -0.09795(17) 0.0240(8) Uani . . 1.000
C C22 0.0633(2) 0.2156(2) -0.03506(17) 0.0232(8) Uani . . 1.000
C C23 -0.0057(3) 0.2806(2) -0.07617(19) 0.0283(8) Uani . . 1.000
C C24 -0.0252(3) 0.3638(2) -0.0140(2) 0.0355(10) Uani . . 1.000
C C25 0.0242(3) 0.3871(2) 0.0935(2) 0.0400(10) Uani . . 1.000
C C26 0.0888(3) 0.3254(2) 0.1365(2) 0.0346(9) Uani . . 1.000
C C27 0.1076(3) 0.2375(2) 0.07306(18) 0.0271(8) Uani . . 1.000
N N5 0.3572(2) 0.39380(17) -0.02097(16) 0.0264(7) Uani . . 1.000
N N6 0.5174(3) 0.3113(2) 0.23769(18) 0.0355(8) Uani . . 1.000
C C28 0.3934(2) 0.3036(2) -0.03271(18) 0.0245(8) Uani . . 1.000
C C29 0.3761(3) 0.2399(2) -0.13218(18) 0.0299(9) Uani . . 1.000
C C30 0.4114(3) 0.1489(2) -0.1451(2) 0.0343(9) Uani . . 1.000
C C31 0.4661(3) 0.1165(2) -0.0593(2) 0.0334(9) Uani . . 1.000
C C32 0.4863(3) 0.1782(2) 0.03764(19) 0.0302(9) Uani . . 1.000
C C33 0.4506(2) 0.2735(2) 0.05425(18) 0.0252(8) Uani . . 1.000
C C34 0.4677(3) 0.3401(2) 0.15506(18) 0.0266(8) Uani . . 1.000
C C35 0.4295(3) 0.4357(2) 0.16326(19) 0.0291(8) Uani . . 1.000
C C36 0.4400(3) 0.5062(2) 0.2583(2) 0.0382(10) Uani . . 1.000
C C37 0.3979(3) 0.5932(2) 0.2626(2) 0.0414(10) Uani . . 1.000
C C38 0.3422(3) 0.6171(2) 0.1720(2) 0.0375(10) Uani . . 1.000
C C39 0.3303(3) 0.5512(2) 0.0784(2) 0.0304(9) Uani . . 1.000
C C40 0.3721(3) 0.4599(2) 0.07257(17) 0.0247(8) Uani . . 1.000
O O1W 0.5825(3) 0.1218(2) 0.28006(17) 0.0486(8) Uani . . 1.000
O O2W 0.3854(3) 0.36532(18) 0.47401(17) 0.0440(8) Uani . . 1.000
O O3W 0.1873(3) 0.2025(2) 0.31711(16) 0.0540(9) Uani . . 1.000
H H2 0.57860 -0.12260 0.56030 0.0440 Uiso calc R 1.000
H H3 0.64550 -0.21700 0.43320 0.0470 Uiso calc R 1.000
H H4 0.80620 -0.12060 0.37010 0.0390 Uiso calc R 1.000
H H9 0.86790 0.59940 0.54800 0.0310 Uiso calc R 1.000
H H10 1.08600 0.69310 0.65920 0.0340 Uiso calc R 1.000
H H11 1.20220 0.59870 0.74650 0.0320 Uiso calc R 1.000
H H16 0.26130 0.03420 0.18160 0.0390 Uiso calc R 1.000
H H17 0.28020 -0.12140 0.08840 0.0460 Uiso calc R 1.000
H H18 0.21510 -0.16760 -0.09210 0.0430 Uiso calc R 1.000
H H19 0.12840 -0.05930 -0.17650 0.0350 Uiso calc R 1.000
H H23 -0.03870 0.26600 -0.14800 0.0340 Uiso calc R 1.000
H H24 -0.07190 0.40600 -0.04270 0.0430 Uiso calc R 1.000
H H25 0.01250 0.44620 0.13620 0.0480 Uiso calc R 1.000
H H26 0.12080 0.34130 0.20850 0.0420 Uiso calc R 1.000
H H42 0.054(3) 0.053(2) -0.241(2) 0.039(8) Uiso . . 1.000
H H43 0.033(3) 0.162(3) -0.226(2) 0.052(9) Uiso . . 1.000
H H49 0.182(3) 0.182(2) 0.180(2) 0.048(9) Uiso . . 1.000
H H29 0.33980 0.26070 -0.18990 0.0360 Uiso calc R 1.000
H H30 0.39940 0.10690 -0.21180 0.0410 Uiso calc R 1.000
H H31 0.48860 0.05240 -0.06910 0.0400 Uiso calc R 1.000
H H32 0.52470 0.15690 0.09440 0.0360 Uiso calc R 1.000
H H36 0.47720 0.49190 0.31980 0.0460 Uiso calc R 1.000
H H37 0.40590 0.63840 0.32690 0.0500 Uiso calc R 1.000
H H38 0.31330 0.67810 0.17570 0.0450 Uiso calc R 1.000
H H39 0.29380 0.56730 0.01780 0.0360 Uiso calc R 1.000
H H40 0.538(3) 0.247(2) 0.2337(19) 0.031(7) Uiso . . 1.000
H H45 0.536(3) 0.358(3) 0.296(2) 0.047(9) Uiso . . 1.000
H H46 0.317(3) 0.401(2) -0.075(2) 0.040(9) Uiso . . 1.000
H H48 0.620(4) 0.168(3) 0.341(3) 0.075(13) Uiso . . 1.000
H H50 0.525(5) 0.062(4) 0.283(3) 0.095(16) Uiso . . 1.000
H H41 0.372(4) 0.427(3) 0.494(3) 0.064(12) Uiso . . 1.000
H H51 0.463(5) 0.375(3) 0.465(3) 0.085(15) Uiso . . 1.000
H H44 0.247(4) 0.254(3) 0.368(3) 0.076(13) Uiso . . 1.000
H H47 0.126(4) 0.170(3) 0.338(2) 0.052(11) Uiso . . 1.000
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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O3 . . . 159.50(8) no
O1 Cu1 O5 . . . 91.62(8) no
O1 Cu1 O7 . . . 94.52(7) no
O1 Cu1 N1 . . . 79.95(9) no
O1 Cu1 N2 . . . 104.42(8) no
O3 Cu1 O5 . . . 94.79(7) no
O3 Cu1 O7 . . . 89.05(7) no
O3 Cu1 N1 . . . 79.73(8) no
O3 Cu1 N2 . . . 96.04(8) no
O5 Cu1 O7 . . . 151.63(7) no
O5 Cu1 N1 . . . 101.04(8) no
O5 Cu1 N2 . . . 75.13(8) no
O7 Cu1 N1 . . . 107.30(8) no
O7 Cu1 N2 . . . 76.51(8) no
N1 Cu1 N2 . . . 174.13(8) no
Cu1 O1 C6 . . . 114.78(18) no
Cu1 O3 C7 . . . 114.16(18) no
Cu1 O5 C13 . . . 111.38(17) no
Cu1 O7 C14 . . . 111.30(18) no
H48 O1W H50 . . . 110(4) no
H41 O2W H51 . . . 112(4) no
Cu1 N1 C1 . . . 118.74(17) no
Cu1 N1 C5 . . . 118.93(19) no
C1 N1 C5 . . . 122.3(2) no
Cu1 N2 C8 . . . 120.85(16) no
C8 N2 C12 . . . 119.7(2) no
Cu1 N2 C12 . . . 119.06(18) no
H44 O3W H47 . . . 109(3) no
C15 N3 C27 . . . 122.8(2) no
C27 N3 H49 . . . 118(2) no
C15 N3 H49 . . . 118(2) no
H42 N4 H43 . . . 116(3) no
C21 N4 H43 . . . 119.1(18) no
C21 N4 H42 . . . 123.8(19) no
C28 N5 C40 . . . 123.1(2) no
C28 N5 H46 . . . 114(2) no
C40 N5 H46 . . . 123(2) no
H40 N6 H45 . . . 121(3) no
C34 N6 H45 . . . 116(2) no
C34 N6 H40 . . . 123.0(15) no
N1 C1 C2 . . . 119.8(3) no
C2 C1 C6 . . . 128.8(3) no
N1 C1 C6 . . . 111.5(2) no
C1 C2 C3 . . . 119.1(3) no
C2 C3 C4 . . . 120.0(3) no
C3 C4 C5 . . . 118.4(3) no
N1 C5 C7 . . . 111.5(2) no
C4 C5 C7 . . . 128.1(3) no
N1 C5 C4 . . . 120.3(3) no
O1 C6 O2 . . . 126.2(3) no
O2 C6 C1 . . . 118.9(2) no
O1 C6 C1 . . . 114.9(3) no
O3 C7 C5 . . . 115.7(2) no
O4 C7 C5 . . . 118.5(2) no
O3 C7 O4 . . . 125.8(3) no
N2 C8 C13 . . . 115.3(2) no
C9 C8 C13 . . . 123.6(2) no
N2 C8 C9 . . . 121.1(2) no
C8 C9 C10 . . . 119.5(3) no
C9 C10 C11 . . . 119.0(3) no
C10 C11 C12 . . . 119.3(3) no
N2 C12 C11 . . . 121.3(3) no
C11 C12 C14 . . . 122.6(3) no
N2 C12 C14 . . . 116.1(2) no
O5 C13 O6 . . . 126.4(3) no
O5 C13 C8 . . . 116.4(3) no
O6 C13 C8 . . . 117.2(2) no
O7 C14 C12 . . . 116.3(2) no
O8 C14 C12 . . . 115.6(2) no
O7 C14 O8 . . . 128.1(3) no
C1 C2 H2 . . . 120.00 no
C3 C2 H2 . . . 120.00 no
C2 C3 H3 . . . 120.00 no
C4 C3 H3 . . . 120.00 no
C3 C4 H4 . . . 121.00 no
C5 C4 H4 . . . 121.00 no
C8 C9 H9 . . . 120.00 no
C10 C9 H9 . . . 120.00 no
C9 C10 H10 . . . 120.00 no
C11 C10 H10 . . . 121.00 no
C12 C11 H11 . . . 120.00 no
C10 C11 H11 . . . 120.00 no
N3 C15 C20 . . . 120.4(2) no
C16 C15 C20 . . . 120.2(2) no
N3 C15 C16 . . . 119.4(2) no
C15 C16 C17 . . . 120.5(2) no
C16 C17 C18 . . . 120.1(3) no
C17 C18 C19 . . . 120.2(3) no
C18 C19 C20 . . . 121.3(2) no
C15 C20 C21 . . . 118.4(2) no
C19 C20 C21 . . . 124.0(2) no
C15 C20 C19 . . . 117.6(2) no
C20 C21 C22 . . . 119.1(2) no
N4 C21 C22 . . . 119.2(2) no
N4 C21 C20 . . . 121.7(2) no
C21 C22 C23 . . . 123.0(2) no
C23 C22 C27 . . . 118.0(2) no
C21 C22 C27 . . . 118.9(2) no
C22 C23 C24 . . . 121.1(2) no
C23 C24 C25 . . . 120.1(3) no
C24 C25 C26 . . . 120.8(3) no
C25 C26 C27 . . . 119.8(2) no
N3 C27 C26 . . . 119.6(2) no
N3 C27 C22 . . . 120.2(2) no
C22 C27 C26 . . . 120.1(3) no
C17 C16 H16 . . . 120.00 no
C15 C16 H16 . . . 120.00 no
C18 C17 H17 . . . 120.00 no
C16 C17 H17 . . . 120.00 no
C17 C18 H18 . . . 120.00 no
C19 C18 H18 . . . 120.00 no
C20 C19 H19 . . . 119.00 no
C18 C19 H19 . . . 119.00 no
C22 C23 H23 . . . 119.00 no
C24 C23 H23 . . . 119.00 no
C25 C24 H24 . . . 120.00 no
C23 C24 H24 . . . 120.00 no
C26 C25 H25 . . . 120.00 no
C24 C25 H25 . . . 120.00 no
C25 C26 H26 . . . 120.00 no
C27 C26 H26 . . . 120.00 no
N5 C28 C33 . . . 120.5(2) no
C29 C28 C33 . . . 119.8(2) no
N5 C28 C29 . . . 119.8(2) no
C28 C29 C30 . . . 120.4(2) no
C29 C30 C31 . . . 120.6(2) no
C30 C31 C32 . . . 120.0(3) no
C31 C32 C33 . . . 121.1(2) no
C28 C33 C32 . . . 118.2(2) no
C28 C33 C34 . . . 118.7(2) no
C32 C33 C34 . . . 123.1(2) no
N6 C34 C33 . . . 119.7(3) no
N6 C34 C35 . . . 121.8(2) no
C33 C34 C35 . . . 118.5(2) no
C34 C35 C40 . . . 119.3(2) no
C34 C35 C36 . . . 123.4(2) no
C36 C35 C40 . . . 117.2(3) no
C35 C36 C37 . . . 121.6(3) no
C36 C37 C38 . . . 120.7(3) no
C37 C38 C39 . . . 119.7(3) no
C38 C39 C40 . . . 120.3(2) no
N5 C40 C39 . . . 119.8(2) no
C35 C40 C39 . . . 120.5(2) no
N5 C40 C35 . . . 119.8(3) no
C28 C29 H29 . . . 120.00 no
C30 C29 H29 . . . 120.00 no
C31 C30 H30 . . . 120.00 no
C29 C30 H30 . . . 120.00 no
C32 C31 H31 . . . 120.00 no
C30 C31 H31 . . . 120.00 no
C31 C32 H32 . . . 119.00 no
C33 C32 H32 . . . 120.00 no
C35 C36 H36 . . . 119.00 no
C37 C36 H36 . . . 119.00 no
C38 C37 H37 . . . 120.00 no
C36 C37 H37 . . . 120.00 no
C37 C38 H38 . . . 120.00 no
C39 C38 H38 . . . 120.00 no
C38 C39 H39 . . . 120.00 no
C40 C39 H39 . . . 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . . 2.050(2) no
Cu1 O3 . . 2.063(2) no
Cu1 O5 . . 2.352(2) no
Cu1 O7 . . 2.3178(19) no
Cu1 N1 . . 1.906(2) no
Cu1 N2 . . 1.981(2) no
O1 C6 . . 1.268(3) no
O2 C6 . . 1.243(4) no
O3 C7 . . 1.258(3) no
O4 C7 . . 1.246(3) no
O5 C13 . . 1.239(3) no
O6 C13 . . 1.260(4) no
O7 C14 . . 1.256(3) no
O8 C14 . . 1.247(3) no
O1W H48 . . 0.87(4) no
O1W H50 . . 0.89(5) no
O2W H41 . . 0.87(4) no
O2W H51 . . 0.86(6) no
N1 C1 . . 1.342(4) no
N1 C5 . . 1.333(3) no
N2 C12 . . 1.345(4) no
N2 C8 . . 1.344(3) no
O3W H47 . . 0.84(4) no
O3W H44 . . 0.86(4) no
N3 C27 . . 1.356(4) no
N3 C15 . . 1.359(4) no
N4 C21 . . 1.325(3) no
N3 H49 . . 0.84(3) no
N4 H42 . . 0.86(3) no
N4 H43 . . 0.92(4) no
N5 C40 . . 1.360(3) no
N5 C28 . . 1.349(3) no
N6 C34 . . 1.331(4) no
N5 H46 . . 0.82(3) no
N6 H45 . . 0.86(3) no
N6 H40 . . 0.93(3) no
C1 C6 . . 1.518(4) no
C1 C2 . . 1.372(4) no
C2 C3 . . 1.384(4) no
C3 C4 . . 1.390(4) no
C4 C5 . . 1.374(4) no
C5 C7 . . 1.510(4) no
C8 C13 . . 1.521(4) no
C8 C9 . . 1.376(4) no
C9 C10 . . 1.382(4) no
C10 C11 . . 1.375(4) no
C11 C12 . . 1.381(4) no
C12 C14 . . 1.521(4) no
C2 H2 . . 0.9400 no
C3 H3 . . 0.9400 no
C4 H4 . . 0.9400 no
C9 H9 . . 0.9400 no
C10 H10 . . 0.9400 no
C11 H11 . . 0.9400 no
C15 C20 . . 1.421(3) no
C15 C16 . . 1.402(4) no
C16 C17 . . 1.353(4) no
C17 C18 . . 1.411(4) no
C18 C19 . . 1.363(4) no
C19 C20 . . 1.403(4) no
C20 C21 . . 1.430(4) no
C21 C22 . . 1.434(3) no
C22 C27 . . 1.413(3) no
C22 C23 . . 1.410(4) no
C23 C24 . . 1.354(4) no
C24 C25 . . 1.405(4) no
C25 C26 . . 1.357(4) no
C26 C27 . . 1.405(4) no
C16 H16 . . 0.9400 no
C17 H17 . . 0.9400 no
C18 H18 . . 0.9400 no
C19 H19 . . 0.9400 no
C23 H23 . . 0.9400 no
C24 H24 . . 0.9400 no
C25 H25 . . 0.9400 no
C26 H26 . . 0.9400 no
C28 C33 . . 1.415(3) no
C28 C29 . . 1.409(3) no
C29 C30 . . 1.354(4) no
C30 C31 . . 1.411(4) no
C31 C32 . . 1.362(4) no
C32 C33 . . 1.411(4) no
C33 C34 . . 1.439(3) no
C34 C35 . . 1.430(4) no
C35 C40 . . 1.415(4) no
C35 C36 . . 1.416(4) no
C36 C37 . . 1.348(4) no
C37 C38 . . 1.406(4) no
C38 C39 . . 1.370(4) no
C39 C40 . . 1.399(4) no
C29 H29 . . 0.9400 no
C30 H30 . . 0.9400 no
C31 H31 . . 0.9400 no
C32 H32 . . 0.9400 no
C36 H36 . . 0.9400 no
C37 H37 . . 0.9400 no
C38 H38 . . 0.9400 no
C39 H39 . . 0.9400 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N6 H40 O1W . 0.93(3) 2.04(3) 2.927(4) 159(2) yes
O2W H41 O6 2_666 0.87(4) 1.93(4) 2.796(3) 177(4) yes
N4 H42 O4 2_655 0.86(3) 1.97(3) 2.808(3) 165(3) yes
N4 H43 O7 1_454 0.92(4) 1.99(4) 2.880(3) 161(3) yes
O3W H44 O2W . 0.86(4) 1.86(4) 2.720(4) 176(3) yes
N6 H45 O6 . 0.86(3) 2.18(3) 2.965(3) 153(3) yes
N5 H46 O8 1_454 0.82(3) 1.91(3) 2.719(3) 173(3) yes
O3W H47 O4 1_455 0.84(4) 1.95(4) 2.780(4) 168(3) yes
O1W H48 O5 . 0.87(4) 1.97(4) 2.828(3) 174(4) yes
N3 H49 O3W . 0.84(3) 1.86(3) 2.698(3) 170(3) yes
O1W H50 O2 2_656 0.89(5) 1.96(5) 2.847(4) 176(4) yes
O2W H51 O6 . 0.86(6) 1.97(5) 2.812(4) 167(4) yes
C3 H3 O2W 2_656 0.94 2.57 3.266(4) 131 yes
C10 H10 O3 2_766 0.94 2.51 3.152(3) 126 yes
C19 H19 O4 2_655 0.94 2.49 3.401(3) 163 yes
C23 H23 O7 1_454 0.94 2.52 3.262(3) 136 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Cu1 O1 C6 . . . . -11.1(4) no
O5 Cu1 O1 C6 . . . . 97.2(2) no
O7 Cu1 O1 C6 . . . . -110.5(2) no
N1 Cu1 O1 C6 . . . . -3.7(2) no
N2 Cu1 O1 C6 . . . . 172.3(2) no
O1 Cu1 O3 C7 . . . . 7.0(3) no
O5 Cu1 O3 C7 . . . . -100.75(19) no
O7 Cu1 O3 C7 . . . . 107.40(19) no
N1 Cu1 O3 C7 . . . . -0.37(19) no
N2 Cu1 O3 C7 . . . . -176.27(19) no
O1 Cu1 O5 C13 . . . . 99.50(19) no
O3 Cu1 O5 C13 . . . . -99.99(19) no
O7 Cu1 O5 C13 . . . . -3.1(3) no
N1 Cu1 O5 C13 . . . . 179.57(19) no
N2 Cu1 O5 C13 . . . . -5.00(19) no
O1 Cu1 O7 C14 . . . . -106.32(19) no
O3 Cu1 O7 C14 . . . . 93.89(19) no
O5 Cu1 O7 C14 . . . . -4.4(3) no
N1 Cu1 O7 C14 . . . . 172.82(19) no
N2 Cu1 O7 C14 . . . . -2.56(19) no
O1 Cu1 N1 C1 . . . . 3.8(2) no
O1 Cu1 N1 C5 . . . . -177.5(2) no
O3 Cu1 N1 C1 . . . . -178.8(2) no
O3 Cu1 N1 C5 . . . . -0.2(2) no
O5 Cu1 N1 C1 . . . . -85.9(2) no
O5 Cu1 N1 C5 . . . . 92.8(2) no
O7 Cu1 N1 C1 . . . . 95.4(2) no
O7 Cu1 N1 C5 . . . . -85.9(2) no
O1 Cu1 N2 C8 . . . . -89.28(19) no
O1 Cu1 N2 C12 . . . . 98.1(2) no
O3 Cu1 N2 C8 . . . . 91.90(19) no
O3 Cu1 N2 C12 . . . . -80.76(19) no
O5 Cu1 N2 C8 . . . . -1.46(17) no
O5 Cu1 N2 C12 . . . . -174.1(2) no
O7 Cu1 N2 C8 . . . . 179.5(2) no
O7 Cu1 N2 C12 . . . . 6.80(18) no
Cu1 O1 C6 O2 . . . . -178.2(2) no
Cu1 O1 C6 C1 . . . . 3.0(3) no
Cu1 O3 C7 O4 . . . . -179.0(2) no
Cu1 O3 C7 C5 . . . . 0.8(3) no
Cu1 O5 C13 O6 . . . . -171.3(2) no
Cu1 O5 C13 C8 . . . . 9.7(3) no
Cu1 O7 C14 O8 . . . . 177.6(3) no
Cu1 O7 C14 C12 . . . . -1.6(3) no
Cu1 N1 C1 C2 . . . . 177.5(2) no
Cu1 N1 C1 C6 . . . . -3.3(3) no
C5 N1 C1 C2 . . . . -1.1(4) no
C5 N1 C1 C6 . . . . 178.1(2) no
Cu1 N1 C5 C4 . . . . -179.4(2) no
Cu1 N1 C5 C7 . . . . 0.6(3) no
C1 N1 C5 C4 . . . . -0.8(4) no
C1 N1 C5 C7 . . . . 179.2(2) no
Cu1 N2 C8 C9 . . . . -171.50(19) no
Cu1 N2 C8 C13 . . . . 6.8(3) no
C12 N2 C8 C9 . . . . 1.1(4) no
C12 N2 C8 C13 . . . . 179.4(2) no
Cu1 N2 C12 C11 . . . . 171.8(2) no
Cu1 N2 C12 C14 . . . . -9.9(3) no
C8 N2 C12 C11 . . . . -1.0(4) no
C8 N2 C12 C14 . . . . 177.3(2) no
C15 N3 C27 C26 . . . . 175.2(3) no
C15 N3 C27 C22 . . . . -3.2(4) no
C27 N3 C15 C16 . . . . -176.8(3) no
C27 N3 C15 C20 . . . . 3.7(4) no
C28 N5 C40 C39 . . . . -179.1(3) no
C28 N5 C40 C35 . . . . 0.8(4) no
C40 N5 C28 C29 . . . . -179.3(3) no
C40 N5 C28 C33 . . . . -0.3(4) no
C2 C1 C6 O1 . . . . 179.1(3) no
C2 C1 C6 O2 . . . . 0.2(5) no
N1 C1 C6 O2 . . . . -179.0(3) no
C6 C1 C2 C3 . . . . -177.3(3) no
N1 C1 C6 O1 . . . . 0.0(4) no
N1 C1 C2 C3 . . . . 1.8(4) no
C1 C2 C3 C4 . . . . -0.6(4) no
C2 C3 C4 C5 . . . . -1.2(4) no
C3 C4 C5 C7 . . . . -178.0(3) no
C3 C4 C5 N1 . . . . 1.9(4) no
N1 C5 C7 O3 . . . . -0.9(4) no
C4 C5 C7 O3 . . . . 179.1(3) no
C4 C5 C7 O4 . . . . -1.2(5) no
N1 C5 C7 O4 . . . . 178.9(2) no
C9 C8 C13 O6 . . . . -12.3(4) no
C13 C8 C9 C10 . . . . -178.3(2) no
N2 C8 C13 O5 . . . . -11.4(3) no
N2 C8 C9 C10 . . . . -0.1(4) no
C9 C8 C13 O5 . . . . 166.8(2) no
N2 C8 C13 O6 . . . . 169.5(2) no
C8 C9 C10 C11 . . . . -1.0(4) no
C9 C10 C11 C12 . . . . 1.2(4) no
C10 C11 C12 N2 . . . . -0.2(4) no
C10 C11 C12 C14 . . . . -178.4(3) no
N2 C12 C14 O7 . . . . 7.2(4) no
N2 C12 C14 O8 . . . . -172.0(2) no
C11 C12 C14 O8 . . . . 6.3(4) no
C11 C12 C14 O7 . . . . -174.5(3) no
N3 C15 C20 C21 . . . . 0.0(4) no
C16 C15 C20 C19 . . . . -0.1(4) no
N3 C15 C16 C17 . . . . 179.4(3) no
C20 C15 C16 C17 . . . . -1.1(5) no
C16 C15 C20 C21 . . . . -179.5(3) no
N3 C15 C20 C19 . . . . 179.5(3) no
C15 C16 C17 C18 . . . . 1.5(5) no
C16 C17 C18 C19 . . . . -0.6(5) no
C17 C18 C19 C20 . . . . -0.6(5) no
C18 C19 C20 C15 . . . . 0.9(4) no
C18 C19 C20 C21 . . . . -179.7(3) no
C15 C20 C21 C22 . . . . -3.9(4) no
C19 C20 C21 N4 . . . . -2.1(4) no
C19 C20 C21 C22 . . . . 176.7(3) no
C15 C20 C21 N4 . . . . 177.3(3) no
C20 C21 C22 C27 . . . . 4.4(4) no
N4 C21 C22 C23 . . . . 7.5(4) no
N4 C21 C22 C27 . . . . -176.8(3) no
C20 C21 C22 C23 . . . . -171.4(3) no
C27 C22 C23 C24 . . . . 2.1(4) no
C21 C22 C27 N3 . . . . -0.9(4) no
C21 C22 C27 C26 . . . . -179.3(3) no
C21 C22 C23 C24 . . . . 177.9(3) no
C23 C22 C27 N3 . . . . 175.1(3) no
C23 C22 C27 C26 . . . . -3.3(4) no
C22 C23 C24 C25 . . . . 0.3(5) no
C23 C24 C25 C26 . . . . -1.7(5) no
C24 C25 C26 C27 . . . . 0.5(5) no
C25 C26 C27 N3 . . . . -176.3(3) no
C25 C26 C27 C22 . . . . 2.1(5) no
N5 C28 C29 C30 . . . . -179.7(3) no
C33 C28 C29 C30 . . . . 1.3(4) no
N5 C28 C33 C32 . . . . 179.8(2) no
N5 C28 C33 C34 . . . . 0.8(4) no
C29 C28 C33 C32 . . . . -1.2(4) no
C29 C28 C33 C34 . . . . 179.8(3) no
C28 C29 C30 C31 . . . . -0.1(5) no
C29 C30 C31 C32 . . . . -1.3(5) no
C30 C31 C32 C33 . . . . 1.4(5) no
C31 C32 C33 C28 . . . . -0.2(4) no
C31 C32 C33 C34 . . . . 178.8(3) no
C28 C33 C34 N6 . . . . 177.9(3) no
C28 C33 C34 C35 . . . . -1.7(4) no
C32 C33 C34 N6 . . . . -1.1(5) no
C32 C33 C34 C35 . . . . 179.3(3) no
N6 C34 C35 C36 . . . . -0.6(5) no
N6 C34 C35 C40 . . . . -177.4(3) no
C33 C34 C35 C36 . . . . 179.0(3) no
C33 C34 C35 C40 . . . . 2.2(4) no
C34 C35 C36 C37 . . . . -177.3(3) no
C40 C35 C36 C37 . . . . -0.4(5) no
C34 C35 C40 N5 . . . . -1.7(5) no
C34 C35 C40 C39 . . . . 178.2(3) no
C36 C35 C40 N5 . . . . -178.8(3) no
C36 C35 C40 C39 . . . . 1.1(5) no
C35 C36 C37 C38 . . . . -0.3(5) no
C36 C37 C38 C39 . . . . 0.2(5) no
C37 C38 C39 C40 . . . . 0.6(5) no
C38 C39 C40 N5 . . . . 178.7(3) no
C38 C39 C40 C35 . . . . -1.2(5) no
