##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-10-23
_journal_date_accepted     2006-10-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue     12
_journal_page_first     m3176
_journal_page_last     m3177
_journal_paper_category     EM
_journal_coeditor_code     LH2218
_publ_contact_author_name     'Dr ZUOXIANG WANG'
_publ_contact_author_address
;
      Department of Chemistry & Chemical Engineering
      Southeast University
      Nanjing 210096
      P.R. China
;
_publ_contact_author_email     wangzx0908@yahoo.com.cn
_publ_contact_author_fax     '86 025 83793171'
_publ_contact_author_phone     '86 025 83792453  Ext. 8013'
_publ_section_title
;
Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole-
κ²N,N']copper(II) disalicylate dihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bu-Gao Zhou' ?
;     Department of Chemistry and Chemical Engineering
      Southeast University
      Nanjing 210096
      People's Republic of China
;
    'Zuo-Xiang Wang' ?
;     Department of Chemistry and Chemical Engineering
      Southeast University
      Nanjing 210096
      People's Republic of China
;
    'Xiao-Yong Qiu' ?
;     Department of Chemistry and Chemical Engineering
      Southeast University
      Nanjing 210096
      People's Republic of China
;
    'Chun-Yi Liu' ?
;     Department of Chemistry and Chemical Engineering
      Southeast University
      Nanjing 210096
      People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole-
κ²N,N']copper(II) disalicylate dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C32 H34 Cu N8 O 2+, 2(C7 H5 O3 -), 2(H2 O)'
_chemical_formula_sum     'C46 H48 Cu N8 O9'
_chemical_formula_iupac     '[Cu (C16 H16 N4)2 (H2 O)] (C7 H5 O3)2, 2H2 O'
_chemical_formula_weight     920.46
_chemical_melting_point     ?
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.076(9)
_cell_length_b     12.845(11)
_cell_length_c     18.337(16)
_cell_angle_alpha     106.716(11)
_cell_angle_beta     100.195(12)
_cell_angle_gamma     92.669(14)
_cell_volume     2225(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2959
_cell_measurement_theta_min     2.31
_cell_measurement_theta_max     22.71
_cell_measurement_temperature     571(2)
_exptl_crystal_description     block
_exptl_crystal_colour     'blue'
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.374
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     962
_exptl_absorpt_coefficient_mu     0.556
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.8598
_exptl_absorpt_correction_T_max     0.8874
_exptl_special_details
;
;
_diffrn_ambient_temperature     571(2)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Bruker SMART APEX CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     20846
_diffrn_reflns_av_R_equivalents     0.0365
_diffrn_reflns_av_sigmaI/netI     0.0490
_diffrn_reflns_theta_min     1.18
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     8763
_reflns_number_gt     7180
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0729
_refine_ls_R_factor_gt     0.0600
_refine_ls_wR_factor_gt     0.1391
_refine_ls_wR_factor_ref     0.1447
_refine_ls_goodness_of_fit_ref     1.009
_refine_ls_restrained_S_all     1.009
_refine_ls_number_reflns     8763
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w=1/[σ²(Fo²)+(0.07P)²+1.99P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.287
_refine_diff_density_min     -0.514
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXTL (Bruker, 2000)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL'
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 0.8337(4) 0.5208(3) 0.8494(2) 0.0470(9) Uani d . 1 . .
    H H1 0.7731 0.5657 0.8722 0.056 Uiso calc R 1 . .
    C C2 0.9218(4) 0.4709(3) 0.8938(2) 0.0487(9) Uani d . 1 . .
    H H2 0.9175 0.4811 0.9456 0.058 Uiso calc R 1 . .
    C C3 1.0123(4) 0.4087(4) 0.8620(2) 0.0543(10) Uani d . 1 . .
    H H3 1.0734 0.3787 0.8925 0.065 Uiso calc R 1 . .
    C C4 1.0151(4) 0.3885(3) 0.7827(2) 0.0445(8) Uani d . 1 . .
    H H4 1.0762 0.3448 0.7593 0.053 Uiso calc R 1 . .
    C C5 0.9221(3) 0.4373(2) 0.74121(18) 0.0331(7) Uani d . 1 . .
    C C6 0.9023(3) 0.4231(2) 0.65811(18) 0.0320(6) Uani d . 1 . .
    C C7 0.9014(4) 0.3816(3) 0.5341(2) 0.0449(8) Uani d . 1 . .
    C C8 0.9518(4) 0.3458(3) 0.4584(2) 0.0517(10) Uani d . 1 . .
    H H8E 0.9230 0.3925 0.4265 0.062 Uiso calc R 1 . .
    H H8F 1.0500 0.3502 0.4685 0.062 Uiso calc R 1 . .
    C C9 0.8919(4) 0.2298(3) 0.4176(2) 0.0516(9) Uani d . 1 . .
    H H9A 0.8057 0.2183 0.4311 0.077 Uiso calc R 1 . .
    H H9B 0.9519 0.1808 0.4332 0.077 Uiso calc R 1 . .
    H H9C 0.8797 0.2163 0.3624 0.077 Uiso calc R 1 . .
    C C10 1.0561(4) 0.2815(3) 0.6064(2) 0.0413(8) Uani d . 1 . .
    C C11 1.0072(4) 0.1743(3) 0.5945(2) 0.0442(8) Uani d . 1 . .
    H H11 0.9146 0.1546 0.5863 0.053 Uiso calc R 1 . .
    C C12 1.0973(4) 0.0969(3) 0.5949(2) 0.0444(8) Uani d . 1 . .
    H H12 1.0647 0.0248 0.5868 0.053 Uiso calc R 1 . .
    C C13 1.2369(4) 0.1250(3) 0.6074(2) 0.0448(8) Uani d . 1 . .
    C C14 1.2828(4) 0.2348(3) 0.6218(2) 0.0441(8) Uani d . 1 . .
    H H14 1.3754 0.2563 0.6329 0.053 Uiso calc R 1 . .
    C C15 1.1912(4) 0.3124(3) 0.6196(2) 0.0469(9) Uani d . 1 . .
    H H15 1.2223 0.3847 0.6272 0.056 Uiso calc R 1 . .
    C C16 1.3375(4) 0.0436(3) 0.6092(2) 0.0485(9) Uani d . 1 . .
    H H16A 1.2926 -0.0240 0.6092 0.073 Uiso calc R 1 . .
    H H16B 1.4067 0.0710 0.6553 0.073 Uiso calc R 1 . .
    H H16C 1.3781 0.0314 0.5642 0.073 Uiso calc R 1 . .
    C C17 0.6010(4) 0.6230(3) 0.55330(19) 0.0420(8) Uani d . 1 . .
    H H17 0.6376 0.5612 0.5274 0.050 Uiso calc R 1 . .
    C C18 0.5298(4) 0.6815(3) 0.5111(2) 0.0463(8) Uani d . 1 . .
    H H18 0.5188 0.6602 0.4572 0.056 Uiso calc R 1 . .
    C C19 0.4742(4) 0.7731(3) 0.5497(2) 0.0506(9) Uani d . 1 . .
    H H19 0.4275 0.8148 0.5218 0.061 Uiso calc R 1 . .
    C C20 0.4882(4) 0.8027(3) 0.6299(2) 0.0437(8) Uani d . 1 . .
    H H20 0.4490 0.8624 0.6567 0.052 Uiso calc R 1 . .
    C C21 0.5632(3) 0.7395(2) 0.66871(17) 0.0328(7) Uani d . 1 . .
    C C22 0.5881(4) 0.7577(2) 0.75238(17) 0.0342(7) Uani d . 1 . .
    C C23 0.6061(4) 0.8064(3) 0.87813(19) 0.0427(8) Uani d . 1 . .
    C C24 0.5993(4) 0.8680(3) 0.9592(2) 0.0447(8) Uani d . 1 . .
    H H24A 0.5911 0.8175 0.9890 0.054 Uiso calc R 1 . .
    H H24B 0.5202 0.9083 0.9593 0.054 Uiso calc R 1 . .
    C C25 0.7290(5) 0.9483(4) 0.9966(2) 0.0610(11) Uani d . 1 . .
    H H25A 0.8073 0.9090 0.9917 0.091 Uiso calc R 1 . .
    H H25B 0.7291 0.9822 1.0506 0.091 Uiso calc R 1 . .
    H H25C 0.7310 1.0034 0.9708 0.091 Uiso calc R 1 . .
    C C26 0.4598(3) 0.9162(3) 0.80950(19) 0.0359(7) Uani d . 1 . .
    C C27 0.3258(4) 0.8886(3) 0.7832(2) 0.0413(8) Uani d . 1 . .
    H H27 0.2901 0.8157 0.7656 0.050 Uiso calc R 1 . .
    C C28 0.2423(4) 0.9707(3) 0.7828(2) 0.0439(8) Uani d . 1 . .
    H H28 0.1496 0.9526 0.7637 0.053 Uiso calc R 1 . .
    C C29 0.2947(4) 1.0800(3) 0.8106(2) 0.0500(9) Uani d . 1 . .
    C C30 0.4287(4) 1.1052(3) 0.8349(2) 0.0437(8) Uani d . 1 . .
    H H30 0.4647 1.1780 0.8511 0.052 Uiso calc R 1 . .
    C C31 0.5149(4) 1.0241(3) 0.8363(2) 0.0445(8) Uani d . 1 . .
    H H31 0.6076 1.0421 0.8549 0.053 Uiso calc R 1 . .
    C C32 0.1998(4) 1.1701(3) 0.8122(2) 0.0509(9) Uani d . 1 . .
    H H32A 0.1649 1.1863 0.8593 0.076 Uiso calc R 1 . .
    H H32B 0.1259 1.1457 0.7683 0.076 Uiso calc R 1 . .
    H H32C 0.2490 1.2346 0.8102 0.076 Uiso calc R 1 . .
    C C33 0.6736(4) 0.2255(4) 0.7224(3) 0.0553(10) Uani d . 1 . .
    C C34 0.7392(4) 0.1213(3) 0.7168(2) 0.0506(9) Uani d . 1 . .
    C C35 0.7998(4) 0.0994(4) 0.7843(3) 0.0567(10) Uani d . 1 . .
    H H35A 0.8023 0.1501 0.8325 0.068 Uiso calc R 1 . .
    C C36 0.8569(4) 0.0019(3) 0.7798(3) 0.0542(10) Uani d . 1 . .
    H H36A 0.8974 -0.0128 0.8250 0.065 Uiso calc R 1 . .
    C C37 0.8532(4) -0.0739(3) 0.7078(3) 0.0556(10) Uani d . 1 . .
    H H37A 0.8914 -0.1392 0.7048 0.067 Uiso calc R 1 . .
    C C38 0.7926(4) -0.0520(4) 0.6403(3) 0.0572(10) Uani d . 1 . .
    H H38A 0.7901 -0.1027 0.5921 0.069 Uiso calc R 1 . .
    C C39 0.7355(4) 0.0455(3) 0.6448(3) 0.0541(10) Uani d . 1 . .
    C C40 0.2705(4) 0.5883(3) 0.7703(2) 0.0485(9) Uani d . 1 . .
    C C41 0.2171(4) 0.6488(3) 0.8387(2) 0.0482(9) Uani d . 1 . .
    C C42 0.2851(4) 0.6554(3) 0.9144(2) 0.0555(10) Uani d . 1 . .
    H H42 0.3650 0.6227 0.9210 0.067 Uiso calc R 1 . .
    C C43 0.2347(4) 0.7096(4) 0.9787(3) 0.0559(10) Uani d . 1 . .
    H H43 0.2792 0.7124 1.0282 0.067 Uiso calc R 1 . .
    C C44 0.1189(4) 0.7590(3) 0.9687(2) 0.0539(10) Uani d . 1 . .
    H H44 0.0865 0.7966 1.0123 0.065 Uiso calc R 1 . .
    C C45 0.0472(4) 0.7552(3) 0.8952(2) 0.0547(10) Uani d . 1 . .
    H H45 -0.0332 0.7876 0.8897 0.066 Uiso calc R 1 . .
    C C46 0.1004(5) 0.7005(3) 0.8293(2) 0.0571(10) Uani d . 1 . .
    Cu Cu1 0.71794(4) 0.57006(3) 0.70197(2) 0.02994(12) Uani d . 1 . .
    N N1 0.8362(3) 0.5040(2) 0.77351(15) 0.0338(6) Uani d . 1 . .
    N N2 0.8183(3) 0.4784(2) 0.62775(15) 0.0343(6) Uani d . 1 . .
    N N3 0.8173(3) 0.4530(3) 0.54870(16) 0.0448(7) Uani d . 1 . .
    N N4 0.9612(3) 0.3596(2) 0.60168(16) 0.0398(6) Uani d . 1 . .
    N N5 0.6200(3) 0.6524(2) 0.63201(14) 0.0330(6) Uani d . 1 . .
    N N6 0.6671(3) 0.6933(2) 0.78084(15) 0.0377(6) Uani d . 1 . .
    N N7 0.6776(3) 0.7230(2) 0.85998(15) 0.0418(7) Uani d . 1 . .
    N N8 0.5495(3) 0.8320(2) 0.81188(15) 0.0364(6) Uani d . 1 . .
    O O1 0.5402(2) 0.4538(2) 0.68227(14) 0.0429(6) Uani d . 1 . .
    H H1C 0.5121 0.4621 0.7244 0.052 Uiso d R 1 . .
    H H1A 0.5607 0.3914 0.6664 0.052 Uiso d R 1 . .
    O O2 0.6365(3) 0.2491(2) 0.66578(18) 0.0620(8) Uani d . 1 . .
    O O3 0.6659(3) 0.2816(2) 0.79184(17) 0.0551(7) Uani d . 1 . .
    O O4 0.6786(3) 0.0826(2) 0.58904(14) 0.0470(6) Uani d . 1 . .
    H H4A 0.6724 0.1483 0.6054 0.056 Uiso d R 1 . .
    O O5 0.3751(3) 0.5399(2) 0.77801(16) 0.0525(6) Uani d . 1 . .
    O O6 0.2068(3) 0.5887(2) 0.70264(15) 0.0516(6) Uani d . 1 . .
    O O7 0.0338(3) 0.6981(2) 0.75855(16) 0.0507(6) Uani d . 1 . .
    H H7 0.0695 0.6591 0.7253 0.061 Uiso d R 1 . .
    O O8 0.5168(3) 0.4298(2) 0.87421(13) 0.0483(6) Uani d . 1 . .
    H H8A 0.4551 0.4558 0.8488 0.058 Uiso d R 1 . .
    H H8B 0.5050 0.3604 0.8577 0.058 Uiso d R 1 . .
    O O9 0.3455(3) 0.3907(2) 0.98223(17) 0.0574(7) Uani d . 1 . .
    H H9F 0.3941 0.4018 0.9512 0.069 Uiso d R 1 . .
    H H9E 0.3421 0.4507 1.0166 0.069 Uiso d R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 . 1.350(4) ?
    C1 C2 . 1.399(5) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.341(6) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.409(6) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.388(5) ?
    C4 H4 . 0.9300 ?
    C5 N1 . 1.339(4) ?
    C5 C6 . 1.458(4) ?
    C6 N2 . 1.283(4) ?
    C6 N4 . 1.366(4) ?
    C7 N3 . 1.282(5) ?
    C7 N4 . 1.391(4) ?
    C7 C8 . 1.516(5) ?
    C8 C9 . 1.504(6) ?
    C8 H8E . 0.9700 ?
    C8 H8F . 0.9700 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C10 C15 . 1.359(6) ?
    C10 C11 . 1.383(5) ?
    C10 N4 . 1.427(4) ?
    C11 C12 . 1.378(5) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.397(6) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.398(5) ?
    C13 C16 . 1.493(5) ?
    C14 C15 . 1.393(5) ?
    C14 H14 . 0.9300 ?
    C15 H15 . 0.9300 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 0.9600 ?
    C17 N5 . 1.358(4) ?
    C17 C18 . 1.367(5) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.387(5) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.389(5) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.391(5) ?
    C20 H20 . 0.9300 ?
    C21 N5 . 1.339(4) ?
    C21 C22 . 1.457(4) ?
    C22 N6 . 1.324(4) ?
    C22 N8 . 1.356(4) ?
    C23 N7 . 1.315(4) ?
    C23 N8 . 1.382(4) ?
    C23 C24 . 1.485(5) ?
    C24 C25 . 1.547(5) ?
    C24 H24A . 0.9700 ?
    C24 H24B . 0.9700 ?
    C25 H25A . 0.9600 ?
    C25 H25B . 0.9600 ?
    C25 H25C . 0.9600 ?
    C26 C27 . 1.345(5) ?
    C26 C31 . 1.383(5) ?
    C26 N8 . 1.446(4) ?
    C27 C28 . 1.380(5) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.391(6) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.338(6) ?
    C29 C32 . 1.532(5) ?
    C30 C31 . 1.389(5) ?
    C30 H30 . 0.9300 ?
    C31 H31 . 0.9300 ?
    C32 H32A . 0.9600 ?
    C32 H32B . 0.9600 ?
    C32 H32C . 0.9600 ?
    C33 O2 . 1.168(5) ?
    C33 O3 . 1.287(5) ?
    C33 C34 . 1.506(6) ?
    C34 C35 . 1.390(6) ?
    C34 C39 . 1.390(6) ?
    C35 C36 . 1.390(6) ?
    C35 H35A . 0.9300 ?
    C36 C37 . 1.390(6) ?
    C36 H36A . 0.9300 ?
    C37 C38 . 1.390(6) ?
    C37 H37A . 0.9300 ?
    C38 C39 . 1.390(6) ?
    C38 H38A . 0.9300 ?
    C39 O4 . 1.304(5) ?
    C40 O5 . 1.256(5) ?
    C40 O6 . 1.293(5) ?
    C40 C41 . 1.478(6) ?
    C41 C46 . 1.386(6) ?
    C41 C42 . 1.412(6) ?
    C42 C43 . 1.380(6) ?
    C42 H42 . 0.9300 ?
    C43 C44 . 1.363(6) ?
    C43 H43 . 0.9300 ?
    C44 C45 . 1.398(6) ?
    C44 H44 . 0.9300 ?
    C45 C46 . 1.421(6) ?
    C45 H45 . 0.9300 ?
    C46 O7 . 1.342(5) ?
    Cu1 N6 . 1.970(3) yes
    Cu1 N2 . 1.984(3) yes
    Cu1 N1 . 2.011(3) yes
    Cu1 N5 . 2.042(3) yes
    Cu1 O1 . 2.186(3) yes
    N2 N3 . 1.389(4) ?
    N6 N7 . 1.373(4) ?
    O1 H1C . 0.8500 ?
    O1 H1A . 0.8200 ?
    O4 H4A . 0.8200 ?
    O7 H7 . 0.8200 ?
    O8 H8A . 0.8500 ?
    O8 H8B . 0.8500 ?
    O9 H9F . 0.8500 ?
    O9 H9E . 0.8500 ?
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
    N1 C1 C2 . . 120.3(3) ?
    N1 C1 H1 . . 119.8 ?
    C2 C1 H1 . . 119.8 ?
    C3 C2 C1 . . 120.3(4) ?
    C3 C2 H2 . . 119.9 ?
    C1 C2 H2 . . 119.9 ?
    C2 C3 C4 . . 120.3(4) ?
    C2 C3 H3 . . 119.8 ?
    C4 C3 H3 . . 119.8 ?
    C5 C4 C3 . . 116.5(3) ?
    C5 C4 H4 . . 121.7 ?
    C3 C4 H4 . . 121.7 ?
    N1 C5 C4 . . 123.4(3) ?
    N1 C5 C6 . . 110.7(3) ?
    C4 C5 C6 . . 125.9(3) ?
    N2 C6 N4 . . 109.1(3) ?
    N2 C6 C5 . . 119.5(3) ?
    N4 C6 C5 . . 131.4(3) ?
    N3 C7 N4 . . 110.4(3) ?
    N3 C7 C8 . . 124.3(3) ?
    N4 C7 C8 . . 124.0(3) ?
    C9 C8 C7 . . 106.9(4) ?
    C9 C8 H8E . . 110.3 ?
    C7 C8 H8E . . 110.3 ?
    C9 C8 H8F . . 110.3 ?
    C7 C8 H8F . . 110.3 ?
    H8E C8 H8F . . 108.6 ?
    C8 C9 H9A . . 109.5 ?
    C8 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C8 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C15 C10 C11 . . 121.3(3) ?
    C15 C10 N4 . . 120.0(3) ?
    C11 C10 N4 . . 118.6(3) ?
    C12 C11 C10 . . 119.3(4) ?
    C12 C11 H11 . . 120.4 ?
    C10 C11 H11 . . 120.4 ?
    C11 C12 C13 . . 121.2(3) ?
    C11 C12 H12 . . 119.4 ?
    C13 C12 H12 . . 119.4 ?
    C12 C13 C14 . . 117.9(3) ?
    C12 C13 C16 . . 122.6(3) ?
    C14 C13 C16 . . 119.4(4) ?
    C15 C14 C13 . . 120.7(4) ?
    C15 C14 H14 . . 119.7 ?
    C13 C14 H14 . . 119.7 ?
    C10 C15 C14 . . 119.5(4) ?
    C10 C15 H15 . . 120.2 ?
    C14 C15 H15 . . 120.2 ?
    C13 C16 H16A . . 109.5 ?
    C13 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C13 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    N5 C17 C18 . . 122.0(3) ?
    N5 C17 H17 . . 119.0 ?
    C18 C17 H17 . . 119.0 ?
    C17 C18 C19 . . 119.0(3) ?
    C17 C18 H18 . . 120.5 ?
    C19 C18 H18 . . 120.5 ?
    C18 C19 C20 . . 120.0(4) ?
    C18 C19 H19 . . 120.0 ?
    C20 C19 H19 . . 120.0 ?
    C19 C20 C21 . . 117.4(3) ?
    C19 C20 H20 . . 121.3 ?
    C21 C20 H20 . . 121.3 ?
    N5 C21 C20 . . 122.9(3) ?
    N5 C21 C22 . . 112.0(3) ?
    C20 C21 C22 . . 125.1(3) ?
    N6 C22 N8 . . 108.9(3) ?
    N6 C22 C21 . . 117.7(3) ?
    N8 C22 C21 . . 133.3(3) ?
    N7 C23 N8 . . 110.0(3) ?
    N7 C23 C24 . . 123.6(3) ?
    N8 C23 C24 . . 126.2(3) ?
    C23 C24 C25 . . 109.5(3) ?
    C23 C24 H24A . . 109.8 ?
    C25 C24 H24A . . 109.8 ?
    C23 C24 H24B . . 109.8 ?
    C25 C24 H24B . . 109.8 ?
    H24A C24 H24B . . 108.2 ?
    C24 C25 H25A . . 109.5 ?
    C24 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    C24 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    C27 C26 C31 . . 121.6(3) ?
    C27 C26 N8 . . 119.9(3) ?
    C31 C26 N8 . . 118.5(3) ?
    C26 C27 C28 . . 118.7(4) ?
    C26 C27 H27 . . 120.7 ?
    C28 C27 H27 . . 120.7 ?
    C27 C28 C29 . . 120.9(4) ?
    C27 C28 H28 . . 119.5 ?
    C29 C28 H28 . . 119.5 ?
    C30 C29 C28 . . 119.1(3) ?
    C30 C29 C32 . . 120.7(4) ?
    C28 C29 C32 . . 120.2(4) ?
    C29 C30 C31 . . 121.0(4) ?
    C29 C30 H30 . . 119.5 ?
    C31 C30 H30 . . 119.5 ?
    C26 C31 C30 . . 118.6(4) ?
    C26 C31 H31 . . 120.7 ?
    C30 C31 H31 . . 120.7 ?
    C29 C32 H32A . . 109.5 ?
    C29 C32 H32B . . 109.5 ?
    H32A C32 H32B . . 109.5 ?
    C29 C32 H32C . . 109.5 ?
    H32A C32 H32C . . 109.5 ?
    H32B C32 H32C . . 109.5 ?
    O2 C33 O3 . . 126.2(5) ?
    O2 C33 C34 . . 119.0(4) ?
    O3 C33 C34 . . 114.7(4) ?
    C35 C34 C39 . . 120.0(4) ?
    C35 C34 C33 . . 119.6(4) ?
    C39 C34 C33 . . 120.4(4) ?
    C34 C35 C36 . . 120.0(4) ?
    C34 C35 H35A . . 120.0 ?
    C36 C35 H35A . . 120.0 ?
    C37 C36 C35 . . 120.0(4) ?
    C37 C36 H36A . . 120.0 ?
    C35 C36 H36A . . 120.0 ?
    C36 C37 C38 . . 120.0(4) ?
    C36 C37 H37A . . 120.0 ?
    C38 C37 H37A . . 120.0 ?
    C37 C38 C39 . . 120.0(4) ?
    C37 C38 H38A . . 120.0 ?
    C39 C38 H38A . . 120.0 ?
    O4 C39 C38 . . 129.4(4) ?
    O4 C39 C34 . . 110.6(4) ?
    C38 C39 C34 . . 120.0(4) ?
    O5 C40 O6 . . 121.4(4) ?
    O5 C40 C41 . . 121.0(4) ?
    O6 C40 C41 . . 117.6(4) ?
    C46 C41 C42 . . 119.3(4) ?
    C46 C41 C40 . . 120.4(4) ?
    C42 C41 C40 . . 120.3(4) ?
    C43 C42 C41 . . 120.9(4) ?
    C43 C42 H42 . . 119.6 ?
    C41 C42 H42 . . 119.6 ?
    C44 C43 C42 . . 119.3(4) ?
    C44 C43 H43 . . 120.3 ?
    C42 C43 H43 . . 120.3 ?
    C43 C44 C45 . . 122.3(4) ?
    C43 C44 H44 . . 118.8 ?
    C45 C44 H44 . . 118.8 ?
    C44 C45 C46 . . 118.2(4) ?
    C44 C45 H45 . . 120.9 ?
    C46 C45 H45 . . 120.9 ?
    O7 C46 C41 . . 121.3(4) ?
    O7 C46 C45 . . 118.7(4) ?
    C41 C46 C45 . . 120.0(4) ?
    N6 Cu1 N2 . . 162.39(12) yes
    N6 Cu1 N1 . . 98.66(12) yes
    N2 Cu1 N1 . . 80.05(12) yes
    N6 Cu1 N5 . . 79.92(12) yes
    N2 Cu1 N5 . . 98.96(12) yes
    N1 Cu1 N5 . . 172.20(12) yes
    N6 Cu1 O1 . . 98.82(12) yes
    N2 Cu1 O1 . . 98.79(12) yes
    N1 Cu1 O1 . . 94.73(12) yes
    N5 Cu1 O1 . . 93.07(12) yes
    C5 N1 C1 . . 119.0(3) ?
    C5 N1 Cu1 . . 115.7(2) ?
    C1 N1 Cu1 . . 125.3(2) ?
    C6 N2 N3 . . 109.6(3) ?
    C6 N2 Cu1 . . 113.8(2) ?
    N3 N2 Cu1 . . 136.5(2) ?
    C7 N3 N2 . . 106.4(3) ?
    C6 N4 C7 . . 104.5(3) ?
    C6 N4 C10 . . 129.8(3) ?
    C7 N4 C10 . . 125.5(3) ?
    C21 N5 C17 . . 118.6(3) ?
    C21 N5 Cu1 . . 115.1(2) ?
    C17 N5 Cu1 . . 126.2(2) ?
    C22 N6 N7 . . 108.9(3) ?
    C22 N6 Cu1 . . 114.7(2) ?
    N7 N6 Cu1 . . 135.6(2) ?
    C23 N7 N6 . . 106.6(3) ?
    C22 N8 C23 . . 105.5(3) ?
    C22 N8 C26 . . 129.2(3) ?
    C23 N8 C26 . . 125.1(3) ?
    Cu1 O1 H1C . . 109.8 ?
    Cu1 O1 H1A . . 109.3 ?
    H1C O1 H1A . . 109.8 ?
    C39 O4 H4A . . 110.9 ?
    C46 O7 H7 . . 109.6 ?
    H8A O8 H8B . . 109.5 ?
    H9F O9 H9E . . 109.5 ?
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
    O1 H1C O5 . 0.85 1.98 2.675(4) 138.6
    O1 H1A O2 . 0.82 2.01 2.799(4) 160.7
    O4 H4A O2 . 0.82 1.55 2.301(4) 151.6
    O7 H7 O6 . 0.82 1.73 2.470(4) 148.3
    O8 H8A O5 . 0.85 2.00 2.808(4) 157.3
    O8 H8B O3 . 0.85 2.29 2.753(4) 114.2
    O9 H9F O8 . 0.85 2.13 2.976(4) 179.6
    O9 H9E O8 2_667 0.85 2.33 3.015(4) 138.5
