#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/80/2228042.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_2228042
loop_
_publ_author_name
'Aghabozorg, Hossein'
'Ahmadvand, Shabnam'
'Mirzaei, Masoud'
'Khavasi, Hamid Reza'
_publ_contact_author
;
  'Aghabozorg, Hossein'
   Faculty of Chemistry
   Islamic Azad University
   North Tehran Branch
   Tehran
   Iran
;
_publ_section_title
;
 Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II)
 trihydrate
;
_journal_coeditor_code           VM2039
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1318
_journal_page_last               m1319
_journal_paper_doi               10.1107/S1600536810037499
_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                102.09(3)
_cell_angle_beta                 103.96(3)
_cell_angle_gamma                105.38(3)
_cell_formula_units_Z            2
_cell_length_a                   10.921(2)
_cell_length_b                   13.299(3)
_cell_length_c                   14.008(3)
_cell_measurement_reflns_used    342
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      1.66
_cell_volume                     1820.6(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21686
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[shape of crystal determined optically
(X-RED32 and X-SHAPE; Stoe & Cie, 2005)]
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.6394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                7989
_reflns_number_total             9767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm2039.cif
_cod_data_source_block           I
_cod_database_code               2228042
_cod_database_fobs_code          2228042
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.92667(19) 0.60711(13) 0.42626(12) 0.0349(3) Uani d . 1 . .
C C2 0.82734(19) 0.52885(13) 0.45838(12) 0.0336(3) Uani d . 1 . .
C C3 0.7771(2) 0.41642(14) 0.42011(14) 0.0434(4) Uani d . 1 . .
H H3 0.8050 0.3797 0.3699 0.052 Uiso calc R 1 . .
C C4 0.6839(2) 0.36009(15) 0.45865(16) 0.0518(5) Uani d . 1 . .
H H4 0.6483 0.2844 0.4338 0.062 Uiso calc R 1 . .
C C5 0.6433(2) 0.41524(15) 0.53371(16) 0.0479(5) Uani d . 1 . .
H H5 0.5793 0.3777 0.5586 0.057 Uiso calc R 1 . .
C C6 0.70022(19) 0.52775(14) 0.57088(13) 0.0365(4) Uani d . 1 . .
C C7 0.6773(2) 0.60503(15) 0.65600(14) 0.0405(4) Uani d . 1 . .
C C8 1.12179(19) 0.88335(15) 0.73752(13) 0.0374(4) Uani d . 1 . .
C C9 1.05336(17) 0.95035(13) 0.68217(12) 0.0300(3) Uani d . 1 . .
C C10 1.11455(18) 1.06105(14) 0.69997(13) 0.0359(4) Uani d . 1 . .
H H10 1.2007 1.0969 0.7456 0.043 Uiso calc R 1 . .
C C11 1.04499(19) 1.11726(13) 0.64861(14) 0.0375(4) Uani d . 1 . .
H H11 1.0844 1.1914 0.6585 0.045 Uiso calc R 1 . .
C C12 0.91678(18) 1.06222(13) 0.58267(13) 0.0333(3) Uani d . 1 . .
H H12 0.8681 1.0990 0.5485 0.040 Uiso calc R 1 . .
C C13 0.86124(17) 0.95140(12) 0.56785(12) 0.0289(3) Uani d . 1 . .
C C14 0.72275(18) 0.88280(14) 0.49429(13) 0.0347(3) Uani d . 1 . .
C C15 1.37185(16) 0.95961(13) 1.07213(13) 0.0324(3) Uani d . 1 . .
C C16 1.32913(19) 1.05136(15) 1.07799(16) 0.0418(4) Uani d . 1 . .
H H16 1.2923 1.0673 1.0182 0.050 Uiso calc R 1 . .
C C17 1.3422(2) 1.11666(16) 1.17189(18) 0.0495(5) Uani d . 1 . .
H H17 1.3137 1.1769 1.1756 0.059 Uiso calc R 1 . .
C C18 1.3977(2) 1.09398(18) 1.26218(17) 0.0540(5) Uani d . 1 . .
H H18 1.4055 1.1389 1.3255 0.065 Uiso calc R 1 . .
C C19 1.4404(2) 1.00637(17) 1.25805(15) 0.0478(5) Uani d . 1 . .
H H19 1.4777 0.9924 1.3188 0.057 Uiso calc R 1 . .
C C20 1.42907(17) 0.93619(14) 1.16281(13) 0.0356(3) Uani d . 1 . .
C C21 1.46778(17) 0.84053(14) 1.15464(13) 0.0341(3) Uani d . 1 . .
C C22 1.45007(16) 0.77425(13) 1.05444(13) 0.0312(3) Uani d . 1 . .
C C23 1.48653(18) 0.67858(15) 1.03790(15) 0.0387(4) Uani d . 1 . .
H H23 1.5244 0.6573 1.0939 0.046 Uiso calc R 1 . .
C C24 1.4666(2) 0.61789(16) 0.94107(16) 0.0437(4) Uani d . 1 . .
H H24 1.4893 0.5547 0.9313 0.052 Uiso calc R 1 . .
C C25 1.4119(2) 0.64989(16) 0.85545(15) 0.0441(4) Uani d . 1 . .
H H25 1.4005 0.6084 0.7896 0.053 Uiso calc R 1 . .
C C26 1.37570(19) 0.74056(15) 0.86782(14) 0.0386(4) Uani d . 1 . .
H H26 1.3390 0.7607 0.8107 0.046 Uiso calc R 1 . .
C C27 1.39373(16) 0.80415(13) 0.96740(13) 0.0308(3) Uani d . 1 . .
C C28 1.17771(16) 0.58124(14) 1.05864(13) 0.0338(3) Uani d . 1 . .
C C29 1.23228(18) 0.51486(17) 1.10920(16) 0.0436(4) Uani d . 1 . .
H H29 1.2597 0.5332 1.1806 0.052 Uiso calc R 1 . .
C C30 1.24485(19) 0.42350(17) 1.05313(18) 0.0492(5) Uani d . 1 . .
H H30 1.2795 0.3789 1.0866 0.059 Uiso calc R 1 . .
C C31 1.2062(2) 0.39600(16) 0.94593(19) 0.0476(5) Uani d . 1 . .
H H31 1.2161 0.3336 0.9087 0.057 Uiso calc R 1 . .
C C32 1.15397(18) 0.46015(14) 0.89518(15) 0.0384(4) Uani d . 1 . .
H H32 1.1294 0.4415 0.8238 0.046 Uiso calc R 1 . .
C C33 1.13709(16) 0.55450(13) 0.95054(13) 0.0308(3) Uani d . 1 . .
C C34 1.08234(16) 0.62463(12) 0.90149(12) 0.0288(3) Uani d . 1 . .
C C35 1.06314(16) 0.71546(13) 0.96518(12) 0.0302(3) Uani d . 1 . .
C C36 0.99460(19) 0.78033(14) 0.92334(14) 0.0368(4) Uani d . 1 . .
H H36 0.9628 0.7663 0.8524 0.044 Uiso calc R 1 . .
C C37 0.9746(2) 0.86353(15) 0.98634(17) 0.0467(5) Uani d . 1 . .
H H37 0.9281 0.9052 0.9581 0.056 Uiso calc R 1 . .
C C38 1.0236(2) 0.88633(16) 1.09302(17) 0.0517(5) Uani d . 1 . .
H H38 1.0117 0.9447 1.1351 0.062 Uiso calc R 1 . .
C C39 1.0883(2) 0.82497(16) 1.13650(15) 0.0455(4) Uani d . 1 . .
H H39 1.1200 0.8409 1.2077 0.055 Uiso calc R 1 . .
C C40 1.10684(17) 0.73667(14) 1.07256(13) 0.0339(3) Uani d . 1 . .
N N1 0.78860(15) 0.57997(11) 0.53151(10) 0.0326(3) Uani d . 1 . .
N N2 0.93015(14) 0.89696(10) 0.61670(10) 0.0279(3) Uani d . 1 . .
N N3 1.35654(15) 0.89429(12) 0.97868(11) 0.0333(3) Uani d . 1 . .
H H3B 1.318(2) 0.9069(17) 0.9258(18) 0.042(6) Uiso d . 1 . .
N N4 1.51724(19) 0.81276(16) 1.23737(14) 0.0467(4) Uani d . 1 . .
H H4B 1.528(2) 0.748(2) 1.2318(19) 0.057(7) Uiso d . 1 . .
H H4C 1.528(3) 0.850(2) 1.291(2) 0.067(8) Uiso d . 1 . .
N N5 1.16460(15) 0.67181(13) 1.11570(12) 0.0373(3) Uani d . 1 . .
H H5B 1.176(2) 0.6785(19) 1.1757(19) 0.048(6) Uiso d . 1 . .
N N6 1.04770(17) 0.60697(13) 0.80144(12) 0.0378(3) Uani d . 1 . .
H H6A 1.054(2) 0.5511(19) 0.7603(17) 0.044(6) Uiso d . 1 . .
H H6B 1.030(2) 0.654(2) 0.7758(19) 0.054(7) Uiso d . 1 . .
O O1 0.95524(15) 0.70686(9) 0.47217(10) 0.0418(3) Uani d . 1 . .
O O2 0.97283(16) 0.57032(11) 0.35961(11) 0.0493(3) Uani d . 1 . .
O O3 0.74543(16) 0.70499(11) 0.67476(11) 0.0478(3) Uani d . 1 . .
O O4 0.59948(17) 0.56796(13) 0.70047(12) 0.0566(4) Uani d . 1 . .
O O5 1.06120(15) 0.78245(10) 0.70856(10) 0.0442(3) Uani d . 1 . .
O O6 1.22946(16) 0.93578(13) 0.80681(12) 0.0601(4) Uani d . 1 . .
O O7 0.69467(15) 0.78226(10) 0.47402(11) 0.0497(3) Uani d . 1 . .
O O8 0.64709(14) 0.93215(11) 0.45968(11) 0.0454(3) Uani d . 1 . .
O O1W 0.5812(2) 0.62222(17) 0.27969(14) 0.0649(5) Uani d . 1 . .
H H1WA 0.618(3) 0.663(3) 0.343(3) 0.082(10) Uiso d . 1 . .
H H1WB 0.538(3) 0.574(3) 0.288(3) 0.085(12) Uiso d . 1 . .
O O2W 0.61462(19) 1.13490(14) 0.52765(15) 0.0605(4) Uani d . 1 . .
H H2WA 0.536(3) 1.119(2) 0.531(2) 0.069(9) Uiso d . 1 . .
H H2WB 0.627(3) 1.075(3) 0.512(3) 0.091(11) Uiso d . 1 . .
O O3W 1.1854(2) 0.70163(17) 1.31659(12) 0.0679(5) Uani d . 1 . .
H H3WA 1.132(3) 0.668(2) 1.337(2) 0.063(8) Uiso d . 1 . .
H H3WB 1.248(3) 0.749(2) 1.366(2) 0.066(8) Uiso d . 1 . .
Cu Cu1 0.85947(2) 0.735741(15) 0.580449(16) 0.03269(6) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 125.65(17) ?
O2 C1 C2 . . 119.24(15) ?
O1 C1 C2 . . 115.11(15) ?
N1 C2 C3 . . 120.24(17) ?
N1 C2 C1 . . 112.35(14) ?
C3 C2 C1 . . 127.41(16) ?
C2 C3 C4 . . 118.10(18) ?
C2 C3 H3 . . 120.9 ?
C4 C3 H3 . . 120.9 ?
C5 C4 C3 . . 120.66(17) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 118.41(18) ?
C4 C5 H5 . . 120.8 ?
C6 C5 H5 . . 120.8 ?
N1 C6 C5 . . 119.60(17) ?
N1 C6 C7 . . 112.28(15) ?
C5 C6 C7 . . 128.11(17) ?
O4 C7 O3 . . 126.43(18) ?
O4 C7 C6 . . 119.43(17) ?
O3 C7 C6 . . 114.13(16) ?
O6 C8 O5 . . 128.25(17) ?
O6 C8 C9 . . 115.80(16) ?
O5 C8 C9 . . 115.94(16) ?
N2 C9 C10 . . 121.76(15) ?
N2 C9 C8 . . 116.30(14) ?
C10 C9 C8 . . 121.93(16) ?
C11 C10 C9 . . 118.74(16) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C12 C11 C10 . . 119.29(16) ?
C12 C11 H11 . . 120.4 ?
C10 C11 H11 . . 120.4 ?
C11 C12 C13 . . 119.24(16) ?
C11 C12 H12 . . 120.4 ?
C13 C12 H12 . . 120.4 ?
N2 C13 C12 . . 121.16(15) ?
N2 C13 C14 . . 115.54(14) ?
C12 C13 C14 . . 123.27(15) ?
O7 C14 O8 . . 125.93(17) ?
O7 C14 C13 . . 116.55(16) ?
O8 C14 C13 . . 117.52(15) ?
N3 C15 C20 . . 120.58(16) ?
N3 C15 C16 . . 119.34(17) ?
C20 C15 C16 . . 120.07(17) ?
C17 C16 C15 . . 119.72(19) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 120.81(19) ?
C16 C17 H17 . . 119.6 ?
C18 C17 H17 . . 119.6 ?
C19 C18 C17 . . 120.29(19) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 121.1(2) ?
C18 C19 H19 . . 119.4 ?
C20 C19 H19 . . 119.4 ?
C15 C20 C19 . . 117.99(17) ?
C15 C20 C21 . . 118.98(16) ?
C19 C20 C21 . . 122.98(17) ?
N4 C21 C22 . . 120.31(17) ?
N4 C21 C20 . . 121.26(17) ?
C22 C21 C20 . . 118.43(15) ?
C27 C22 C23 . . 117.95(16) ?
C27 C22 C21 . . 119.13(15) ?
C23 C22 C21 . . 122.92(16) ?
C24 C23 C22 . . 120.64(17) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C23 C24 C25 . . 120.51(18) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C26 C25 C24 . . 120.74(18) ?
C26 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
C25 C26 C27 . . 119.86(18) ?
C25 C26 H26 . . 120.1 ?
C27 C26 H26 . . 120.1 ?
N3 C27 C26 . . 119.27(16) ?
N3 C27 C22 . . 120.43(15) ?
C26 C27 C22 . . 120.30(16) ?
N5 C28 C29 . . 119.02(17) ?
N5 C28 C33 . . 120.47(16) ?
C29 C28 C33 . . 120.51(17) ?
C30 C29 C28 . . 119.69(19) ?
C30 C29 H29 . . 120.2 ?
C28 C29 H29 . . 120.2 ?
C29 C30 C31 . . 120.72(18) ?
C29 C30 H30 . . 119.6 ?
C31 C30 H30 . . 119.6 ?
C32 C31 C30 . . 120.51(19) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C31 C32 C33 . . 120.44(19) ?
C31 C32 H32 . . 119.8 ?
C33 C32 H32 . . 119.8 ?
C28 C33 C32 . . 118.12(16) ?
C28 C33 C34 . . 118.97(15) ?
C32 C33 C34 . . 122.91(16) ?
N6 C34 C33 . . 122.09(15) ?
N6 C34 C35 . . 119.76(15) ?
C33 C34 C35 . . 118.14(14) ?
C40 C35 C36 . . 118.52(15) ?
C40 C35 C34 . . 119.16(15) ?
C36 C35 C34 . . 122.21(15) ?
C37 C36 C35 . . 120.43(18) ?
C37 C36 H36 . . 119.8 ?
C35 C36 H36 . . 119.8 ?
C36 C37 C38 . . 120.26(19) ?
C36 C37 H37 . . 119.9 ?
C38 C37 H37 . . 119.9 ?
C39 C38 C37 . . 121.25(18) ?
C39 C38 H38 . . 119.4 ?
C37 C38 H38 . . 119.4 ?
C38 C39 C40 . . 119.34(18) ?
C38 C39 H39 . . 120.3 ?
C40 C39 H39 . . 120.3 ?
N5 C40 C35 . . 120.55(15) ?
N5 C40 C39 . . 119.33(17) ?
C35 C40 C39 . . 120.11(17) ?
C2 N1 C6 . . 122.94(15) ?
C2 N1 Cu1 . . 118.54(12) ?
C6 N1 Cu1 . . 118.50(12) ?
C9 N2 C13 . . 119.80(14) ?
C9 N2 Cu1 . . 119.28(11) ?
C13 N2 Cu1 . . 120.54(11) ?
C27 N3 C15 . . 122.43(15) ?
C27 N3 H3B . . 118.2(15) ?
C15 N3 H3B . . 119.2(15) ?
C21 N4 H4B . . 121.0(16) ?
C21 N4 H4C . . 119(2) ?
H4B N4 H4C . . 119(3) ?
C40 N5 C28 . . 122.49(15) ?
C40 N5 H5B . . 118.6(17) ?
C28 N5 H5B . . 117.4(17) ?
C34 N6 H6A . . 122.4(15) ?
C34 N6 H6B . . 120.2(17) ?
H6A N6 H6B . . 117(2) ?
C1 O1 Cu1 . . 114.16(11) ?
C7 O3 Cu1 . . 115.04(12) ?
C8 O5 Cu1 . . 111.55(11) ?
C14 O7 Cu1 . . 111.16(12) ?
H1WA O1W H1WB . . 99(3) ?
H2WA O2W H2WB . . 105(3) ?
H3WA O3W H3WB . . 110(3) ?
N1 Cu1 N2 . . 174.31(6) ?
N1 Cu1 O3 . . 79.84(6) ?
N2 Cu1 O3 . . 104.50(6) ?
N1 Cu1 O1 . . 79.84(6) ?
N2 Cu1 O1 . . 95.97(6) ?
O3 Cu1 O1 . . 159.47(5) ?
N1 Cu1 O5 . . 107.30(7) ?
N2 Cu1 O5 . . 76.29(6) ?
O3 Cu1 O5 . . 94.39(6) ?
O1 Cu1 O5 . . 88.91(6) ?
N1 Cu1 O7 . . 101.06(7) ?
N2 Cu1 O7 . . 75.34(6) ?
O3 Cu1 O7 . . 91.72(6) ?
O1 Cu1 O7 . . 94.95(6) ?
O5 Cu1 O7 . . 151.61(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.238(2) ?
C1 O1 . 1.264(2) ?
C1 C2 . 1.515(2) ?
C2 N1 . 1.327(2) ?
C2 C3 . 1.382(2) ?
C3 C4 . 1.385(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.384(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.386(3) ?
C5 H5 . 0.9300 ?
C6 N1 . 1.334(2) ?
C6 C7 . 1.519(3) ?
C7 O4 . 1.231(2) ?
C7 O3 . 1.275(2) ?
C8 O6 . 1.242(2) ?
C8 O5 . 1.255(2) ?
C8 C9 . 1.522(2) ?
C9 N2 . 1.334(2) ?
C9 C10 . 1.386(2) ?
C10 C11 . 1.384(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.378(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.386(2) ?
C12 H12 . 0.9300 ?
C13 N2 . 1.344(2) ?
C13 C14 . 1.518(3) ?
C14 O7 . 1.243(2) ?
C14 O8 . 1.256(2) ?
C15 N3 . 1.355(2) ?
C15 C20 . 1.410(2) ?
C15 C16 . 1.411(2) ?
C16 C17 . 1.367(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.395(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.361(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.415(3) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.434(2) ?
C21 N4 . 1.324(2) ?
C21 C22 . 1.430(2) ?
C22 C27 . 1.412(2) ?
C22 C23 . 1.422(2) ?
C23 C24 . 1.358(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.407(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.356(3) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.409(2) ?
C26 H26 . 0.9300 ?
C27 N3 . 1.355(2) ?
C28 N5 . 1.361(2) ?
C28 C29 . 1.405(3) ?
C28 C33 . 1.408(2) ?
C29 C30 . 1.361(3) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.396(3) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.370(3) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.412(2) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.437(2) ?
C34 N6 . 1.312(2) ?
C34 C35 . 1.439(2) ?
C35 C40 . 1.405(2) ?
C35 C36 . 1.411(2) ?
C36 C37 . 1.365(2) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.396(3) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.357(3) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.413(2) ?
C39 H39 . 0.9300 ?
C40 N5 . 1.353(2) ?
N1 Cu1 . 1.9128(15) ?
N2 Cu1 . 1.9818(14) ?
N3 H3B . 0.83(2) ?
N4 H4B . 0.89(3) ?
N4 H4C . 0.78(3) ?
N5 H5B . 0.80(2) ?
N6 H6A . 0.87(2) ?
N6 H6B . 0.83(3) ?
O1 Cu1 . 2.0680(14) ?
O3 Cu1 . 2.0529(15) ?
O5 Cu1 . 2.3150(18) ?
O7 Cu1 . 2.3509(16) ?
O1W H1WA . 0.87(3) ?
O1W H1WB . 0.74(3) ?
O2W H2WA . 0.85(3) ?
O2W H2WB . 0.84(3) ?
O3W H3WA . 0.79(3) ?
O3W H3WB . 0.84(3) ?
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
O1W H1WA O7 . 0.87(4) 1.98(4) 2.832(2) 167(4) yes
O1W H1WB O4 2_666 0.74(4) 2.14(4) 2.877(3) 175(4) yes
O2W H2WA O8 2_676 0.84(3) 1.98(3) 2.820(3) 174(3) yes
O2W H2WB O8 . 0.84(4) 1.98(4) 2.810(3) 174(4) yes
O3W H3WA O2 1_556 0.79(3) 2.01(3) 2.787(3) 169(3) yes
O3W H3WB O2W 2_777 0.84(3) 1.89(3) 2.730(3) 175(3) yes
N3 H3B O6 . 0.83(2) 1.88(2) 2.716(2) 179(3) yes
N4 H4B O1W 1_656 0.89(3) 2.09(3) 2.938(3) 158(2) yes
N4 H4C O8 1_656 0.77(3) 2.27(3) 2.972(2) 152(3) yes
N5 H5B O3W . 0.80(2) 1.91(2) 2.703(2) 173(2) yes
N6 H6A O2 2_766 0.87(2) 1.97(2) 2.819(2) 164(2) yes
N6 H6B O5 . 0.83(3) 2.11(3) 2.888(2) 158(2) 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
O2 C1 C2 N1 . . . . 178.92(17) ?
O1 C1 C2 N1 . . . . -0.9(2) ?
O2 C1 C2 C3 . . . . -1.3(3) ?
O1 C1 C2 C3 . . . . 178.93(18) ?
N1 C2 C3 C4 . . . . 1.4(3) ?
C1 C2 C3 C4 . . . . -178.39(19) ?
C2 C3 C4 C5 . . . . -0.3(3) ?
C3 C4 C5 C6 . . . . -1.4(3) ?
C4 C5 C6 N1 . . . . 2.2(3) ?
C4 C5 C6 C7 . . . . -176.8(2) ?
N1 C6 C7 O4 . . . . -178.97(18) ?
C5 C6 C7 O4 . . . . 0.0(3) ?
N1 C6 C7 O3 . . . . 0.0(2) ?
C5 C6 C7 O3 . . . . 179.0(2) ?
O6 C8 C9 N2 . . . . -171.91(16) ?
O5 C8 C9 N2 . . . . 6.9(2) ?
O6 C8 C9 C10 . . . . 7.0(3) ?
O5 C8 C9 C10 . . . . -174.13(16) ?
N2 C9 C10 C11 . . . . 0.4(3) ?
C8 C9 C10 C11 . . . . -178.49(16) ?
C9 C10 C11 C12 . . . . 0.9(3) ?
C10 C11 C12 C13 . . . . -1.1(3) ?
C11 C12 C13 N2 . . . . 0.1(2) ?
C11 C12 C13 C14 . . . . -177.93(16) ?
N2 C13 C14 O7 . . . . -10.9(2) ?
C12 C13 C14 O7 . . . . 167.20(17) ?
N2 C13 C14 O8 . . . . 168.95(15) ?
C12 C13 C14 O8 . . . . -12.9(2) ?
N3 C15 C16 C17 . . . . 178.92(17) ?
C20 C15 C16 C17 . . . . -0.7(3) ?
C15 C16 C17 C18 . . . . 0.2(3) ?
C16 C17 C18 C19 . . . . 0.3(4) ?
C17 C18 C19 C20 . . . . -0.4(3) ?
N3 C15 C20 C19 . . . . -178.98(17) ?
C16 C15 C20 C19 . . . . 0.6(3) ?
N3 C15 C20 C21 . . . . -1.6(2) ?
C16 C15 C20 C21 . . . . 178.05(16) ?
C18 C19 C20 C15 . . . . -0.1(3) ?
C18 C19 C20 C21 . . . . -177.4(2) ?
C15 C20 C21 N4 . . . . -177.40(17) ?
C19 C20 C21 N4 . . . . -0.1(3) ?
C15 C20 C21 C22 . . . . 1.7(2) ?
C19 C20 C21 C22 . . . . 178.99(17) ?
N4 C21 C22 C27 . . . . 178.29(17) ?
C20 C21 C22 C27 . . . . -0.9(2) ?
N4 C21 C22 C23 . . . . -1.6(3) ?
C20 C21 C22 C23 . . . . 179.26(16) ?
C27 C22 C23 C24 . . . . -0.4(3) ?
C21 C22 C23 C24 . . . . 179.45(17) ?
C22 C23 C24 C25 . . . . 1.3(3) ?
C23 C24 C25 C26 . . . . -1.3(3) ?
C24 C25 C26 C27 . . . . 0.5(3) ?
C25 C26 C27 N3 . . . . -179.69(17) ?
C25 C26 C27 C22 . . . . 0.4(3) ?
C23 C22 C27 N3 . . . . 179.67(15) ?
C21 C22 C27 N3 . . . . -0.2(2) ?
C23 C22 C27 C26 . . . . -0.4(2) ?
C21 C22 C27 C26 . . . . 179.73(16) ?
N5 C28 C29 C30 . . . . 179.39(17) ?
C33 C28 C29 C30 . . . . -0.6(3) ?
C28 C29 C30 C31 . . . . 1.1(3) ?
C29 C30 C31 C32 . . . . -0.5(3) ?
C30 C31 C32 C33 . . . . -0.7(3) ?
N5 C28 C33 C32 . . . . 179.48(15) ?
C29 C28 C33 C32 . . . . -0.6(2) ?
N5 C28 C33 C34 . . . . 0.4(2) ?
C29 C28 C33 C34 . . . . -179.68(15) ?
C31 C32 C33 C28 . . . . 1.2(3) ?
C31 C32 C33 C34 . . . . -179.76(17) ?
C28 C33 C34 N6 . . . . 177.13(16) ?
C32 C33 C34 N6 . . . . -1.9(3) ?
C28 C33 C34 C35 . . . . -4.1(2) ?
C32 C33 C34 C35 . . . . 176.79(15) ?
N6 C34 C35 C40 . . . . -176.82(16) ?
C33 C34 C35 C40 . . . . 4.4(2) ?
N6 C34 C35 C36 . . . . 7.1(2) ?
C33 C34 C35 C36 . . . . -171.71(15) ?
C40 C35 C36 C37 . . . . 1.7(3) ?
C34 C35 C36 C37 . . . . 177.81(17) ?
C35 C36 C37 C38 . . . . 1.0(3) ?
C36 C37 C38 C39 . . . . -2.0(3) ?
C37 C38 C39 C40 . . . . 0.3(3) ?
C36 C35 C40 N5 . . . . 175.36(16) ?
C34 C35 C40 N5 . . . . -0.9(2) ?
C36 C35 C40 C39 . . . . -3.3(2) ?
C34 C35 C40 C39 . . . . -179.61(16) ?
C38 C39 C40 N5 . . . . -176.33(18) ?
C38 C39 C40 C35 . . . . 2.4(3) ?
C3 C2 N1 C6 . . . . -0.7(3) ?
C1 C2 N1 C6 . . . . 179.14(16) ?
C3 C2 N1 Cu1 . . . . -179.19(14) ?
C1 C2 N1 Cu1 . . . . 0.6(2) ?
C5 C6 N1 C2 . . . . -1.1(3) ?
C7 C6 N1 C2 . . . . 177.94(16) ?
C5 C6 N1 Cu1 . . . . 177.36(15) ?
C7 C6 N1 Cu1 . . . . -3.6(2) ?
C10 C9 N2 C13 . . . . -1.5(2) ?
C8 C9 N2 C13 . . . . 177.47(14) ?
C10 C9 N2 Cu1 . . . . 171.40(13) ?
C8 C9 N2 Cu1 . . . . -9.66(18) ?
C12 C13 N2 C9 . . . . 1.2(2) ?
C14 C13 N2 C9 . . . . 179.38(13) ?
C12 C13 N2 Cu1 . . . . -171.55(12) ?
C14 C13 N2 Cu1 . . . . 6.61(18) ?
C26 C27 N3 C15 . . . . -179.52(16) ?
C22 C27 N3 C15 . . . . 0.4(2) ?
C20 C15 N3 C27 . . . . 0.5(2) ?
C16 C15 N3 C27 . . . . -179.13(16) ?
C35 C40 N5 C28 . . . . -3.1(3) ?
C39 C40 N5 C28 . . . . 175.61(16) ?
C29 C28 N5 C40 . . . . -176.57(16) ?
C33 C28 N5 C40 . . . . 3.4(2) ?
O2 C1 O1 Cu1 . . . . -179.08(16) ?
C2 C1 O1 Cu1 . . . . 0.7(2) ?
O4 C7 O3 Cu1 . . . . -177.91(17) ?
C6 C7 O3 Cu1 . . . . 3.2(2) ?
O6 C8 O5 Cu1 . . . . 177.28(18) ?
C9 C8 O5 Cu1 . . . . -1.39(19) ?
O8 C14 O7 Cu1 . . . . -170.74(15) ?
C13 C14 O7 Cu1 . . . . 9.11(19) ?
C2 N1 Cu1 O3 . . . . -177.34(14) ?
C6 N1 Cu1 O3 . . . . 4.08(13) ?
C2 N1 Cu1 O1 . . . . -0.23(13) ?
C6 N1 Cu1 O1 . . . . -178.81(14) ?
C2 N1 Cu1 O5 . . . . -85.87(14) ?
C6 N1 Cu1 O5 . . . . 95.56(14) ?
C2 N1 Cu1 O7 . . . . 92.88(14) ?
C6 N1 Cu1 O7 . . . . -85.69(14) ?
C9 N2 Cu1 O3 . . . . 97.70(12) ?
C13 N2 Cu1 O3 . . . . -89.48(13) ?
C9 N2 Cu1 O1 . . . . -80.76(12) ?
C13 N2 Cu1 O1 . . . . 92.06(12) ?
C9 N2 Cu1 O5 . . . . 6.65(11) ?
C13 N2 Cu1 O5 . . . . 179.47(13) ?
C9 N2 Cu1 O7 . . . . -174.33(13) ?
C13 N2 Cu1 O7 . . . . -1.52(12) ?
C7 O3 Cu1 N1 . . . . -3.98(14) ?
C7 O3 Cu1 N2 . . . . 172.25(14) ?
C7 O3 Cu1 O1 . . . . -12.1(3) ?
C7 O3 Cu1 O5 . . . . -110.80(15) ?
C7 O3 Cu1 O7 . . . . 96.94(15) ?
C1 O1 Cu1 N1 . . . . -0.30(13) ?
C1 O1 Cu1 N2 . . . . -176.41(13) ?
C1 O1 Cu1 O3 . . . . 7.8(3) ?
C1 O1 Cu1 O5 . . . . 107.50(14) ?
C1 O1 Cu1 O7 . . . . -100.67(14) ?
C8 O5 Cu1 N1 . . . . 172.87(12) ?
C8 O5 Cu1 N2 . . . . -2.54(12) ?
C8 O5 Cu1 O3 . . . . -106.42(13) ?
C8 O5 Cu1 O1 . . . . 93.87(13) ?
C8 O5 Cu1 O7 . . . . -4.55(19) ?
C14 O7 Cu1 N1 . . . . 179.90(13) ?
C14 O7 Cu1 N2 . . . . -4.63(13) ?
C14 O7 Cu1 O3 . . . . 99.91(14) ?
C14 O7 Cu1 O1 . . . . -99.52(14) ?
C14 O7 Cu1 O5 . . . . -2.6(2) ?
