#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/08/2210870.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210870
loop_
_publ_author_name
'Hu, Xi-Lan'
'Xu, Xing-You'
'Xu, Tong-Tao'
'Wang, Da-Qi'
_publ_section_title
;trans-Bis(5,5-diphenylhydantoinato-κN³)bis(furfurylamine-κN)copper(II)
 5,5-diphenylhydantoin disolvate
;
_journal_coeditor_code           BH2048
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2974
_journal_page_last               m2975
_journal_paper_doi               10.1107/S1600536806042012
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C15 H11 N2 O2)2 (C5 H7 N O)2] (C15 H12 N2 O2)2'
_chemical_formula_moiety         'C40 H36 Cu N6 O6, 2C15 H12 N2 O2'
_chemical_formula_sum            'C70 H60 Cu N10 O10'
_chemical_formula_weight         1264.82
_chemical_melting_point          564
_chemical_name_systematic
;
trans-Bis(5,5-Diphenylhydantoinato-N³)Bis(furfurylamine)copper(II)
Bis(5,5-Diphenylhydantoinatoin)
;
_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                109.439(10)
_cell_angle_beta                 108.647(10)
_cell_angle_gamma                100.795(9)
_cell_formula_units_Z            1
_cell_length_a                   9.736(7)
_cell_length_b                   13.193(9)
_cell_length_c                   14.215(10)
_cell_measurement_reflns_used    788
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.67
_cell_volume                     1540.8(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.2860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7816
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             659
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5266
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2248
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/σ²(Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                2130
_reflns_number_total             5266
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2048.cif
_cod_data_source_block           I
_cod_original_cell_volume        1540.7(19)
_cod_database_code               2210870
_cod_database_fobs_code          2210870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Cu Cu1 0.5000 0.5000 0.5000 0.0294(5) Uani d S 1
N N1 0.1341(7) 0.6236(4) 0.4960(5) 0.0301(16) Uani d . 1
H H1 0.0359 0.6061 0.4707 0.036 Uiso calc R 1
N N2 0.3674(6) 0.5988(4) 0.5352(4) 0.0224(15) Uani d . 1
N N3 0.0594(7) 0.1496(4) 0.0769(5) 0.0385(18) Uani d . 1
H H3 -0.0065 0.1039 0.0115 0.046 Uiso calc R 1
N N4 0.2408(7) 0.2117(5) 0.2413(5) 0.0381(18) Uani d . 1
H H4 0.3092 0.2109 0.2969 0.046 Uiso calc R 1
N N5 0.4053(7) 0.3913(4) 0.5489(5) 0.0306(16) Uani d . 1
H H5A 0.3072 0.3891 0.5320 0.037 Uiso calc R 1
H H5B 0.4028 0.3218 0.5075 0.037 Uiso calc R 1
O O1 0.1489(6) 0.4531(4) 0.4936(4) 0.0338(14) Uani d . 1
O O2 0.5168(5) 0.7824(3) 0.5885(4) 0.0327(14) Uani d . 1
O O3 0.1582(7) 0.0218(4) 0.1274(4) 0.0491(17) Uani d . 1
O O4 0.2697(6) 0.4029(4) 0.3113(4) 0.0358(14) Uani d . 1
O O5 0.2510(8) 0.2890(5) 0.6650(6) 0.076(2) Uani d U 1
C C1 0.2103(8) 0.5506(6) 0.5076(6) 0.0229(18) Uani d . 1
C C2 0.3914(8) 0.7101(5) 0.5579(6) 0.0242(18) Uani d . 1
C C3 0.2407(8) 0.7374(5) 0.5324(6) 0.0241(18) Uani d . 1
C C4 0.2182(8) 0.7790(6) 0.4417(6) 0.0262(18) Uani d . 1
C C5 0.1298(9) 0.7066(7) 0.3329(7) 0.044(2) Uani d . 1
H H5 0.0808 0.6304 0.3134 0.052 Uiso calc R 1
C C6 0.1135(11) 0.7459(8) 0.2532(7) 0.060(3) Uani d . 1
H H6 0.0530 0.6960 0.1803 0.072 Uiso calc R 1
C C7 0.1852(12) 0.8580(8) 0.2796(8) 0.058(3) Uani d . 1
H H7 0.1730 0.8843 0.2253 0.069 Uiso calc R 1
C C8 0.2750(11) 0.9302(7) 0.3874(8) 0.058(3) Uani d . 1
H H8 0.3263 1.0058 0.4063 0.069 Uiso calc R 1
C C9 0.2899(9) 0.8911(6) 0.4685(7) 0.043(2) Uani d . 1
H H9 0.3488 0.9413 0.5416 0.052 Uiso calc R 1
C C10 0.2307(11) 0.8198(6) 0.6314(7) 0.038(2) Uani d U 1
C C11 0.3456(12) 0.8685(7) 0.7356(7) 0.056(2) Uani d U 1
H H11 0.4378 0.8538 0.7464 0.067 Uiso calc R 1
C C12 0.3275(15) 0.9394(8) 0.8253(9) 0.074(3) Uani d U 1
H H12 0.4071 0.9727 0.8948 0.089 Uiso calc R 1
C C13 0.1924(15) 0.9588(7) 0.8093(9) 0.071(3) Uani d U 1
H H13 0.1791 1.0052 0.8690 0.085 Uiso calc R 1
C C14 0.0762(13) 0.9126(7) 0.7088(9) 0.067(3) Uani d U 1
H H14 -0.0164 0.9264 0.6996 0.080 Uiso calc R 1
C C15 0.0964(12) 0.8432(7) 0.6181(8) 0.056(2) Uani d U 1
H H15 0.0176 0.8130 0.5484 0.067 Uiso calc R 1
C C16 0.1511(9) 0.1161(6) 0.1429(6) 0.034(2) Uani d . 1
C C17 0.2065(8) 0.3070(6) 0.2384(6) 0.0280(19) Uani d . 1
C C18 0.0803(9) 0.2701(5) 0.1248(6) 0.029(2) Uani d . 1
C C19 0.1474(9) 0.3335(6) 0.0684(6) 0.033(2) Uani d . 1
C C20 0.2196(11) 0.2895(7) 0.0056(7) 0.051(3) Uani d . 1
H H20 0.2237 0.2166 -0.0068 0.061 Uiso calc R 1
C C21 0.2877(11) 0.3491(9) -0.0407(8) 0.061(3) Uani d . 1
H H21 0.3325 0.3153 -0.0860 0.074 Uiso calc R 1
C C22 0.2882(11) 0.4592(9) -0.0189(8) 0.066(3) Uani d . 1
H H22 0.3375 0.5015 -0.0467 0.079 Uiso calc R 1
C C23 0.2165(12) 0.5054(7) 0.0435(8) 0.063(3) Uani d . 1
H H23 0.2144 0.5789 0.0565 0.075 Uiso calc R 1
C C24 0.1462(10) 0.4444(6) 0.0880(7) 0.048(2) Uani d . 1
H H24 0.0982 0.4775 0.1311 0.058 Uiso calc R 1
C C25 -0.0681(9) 0.2897(6) 0.1274(6) 0.032(2) Uani d . 1
C C26 -0.1999(11) 0.2362(7) 0.0284(7) 0.052(3) Uani d . 1
H H26 -0.1946 0.1908 -0.0355 0.062 Uiso calc R 1
C C27 -0.3385(11) 0.2514(8) 0.0260(8) 0.059(3) Uani d . 1
H H27 -0.4260 0.2158 -0.0395 0.071 Uiso calc R 1
C C28 -0.3461(11) 0.3187(8) 0.1201(9) 0.059(3) Uani d . 1
H H28 -0.4387 0.3288 0.1183 0.071 Uiso calc R 1
C C29 -0.2163(11) 0.3716(8) 0.2174(8) 0.057(3) Uani d . 1
H H29 -0.2215 0.4174 0.2811 0.068 Uiso calc R 1
C C30 -0.0795(11) 0.3564(7) 0.2201(7) 0.045(2) Uani d . 1
H H30 0.0071 0.3920 0.2861 0.054 Uiso calc R 1
C C31 0.4710(11) 0.4074(7) 0.6633(7) 0.054(2) Uani d U 1
H H31A 0.4581 0.4751 0.7087 0.064 Uiso calc R 1
H H31B 0.5803 0.4198 0.6868 0.064 Uiso calc R 1
C C32 0.4005(12) 0.3101(7) 0.6804(8) 0.054(2) Uani d U 1
C C33 0.4466(12) 0.2282(8) 0.6986(8) 0.064(3) Uani d U 1
H H33 0.5437 0.2218 0.7110 0.077 Uiso calc R 1
C C34 0.3191(14) 0.1508(8) 0.6956(9) 0.071(3) Uani d U 1
H H34 0.3173 0.0849 0.7063 0.085 Uiso calc R 1
C C35 0.2096(14) 0.1898(8) 0.6754(9) 0.078(3) Uani d U 1
H H35 0.1122 0.1552 0.6686 0.093 Uiso calc R 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
N5 Cu1 N5 2_666 . 180.0(2) y
N5 Cu1 N2 2_666 . 88.8(2) y
N5 Cu1 N2 . . 91.2(2) y
N5 Cu1 N2 2_666 2_666 91.2(2) n
N5 Cu1 N2 . 2_666 88.8(2) y
N2 Cu1 N2 . 2_666 180.000(2) y
N5 Cu1 O4 2_666 . 89.3(2) y
N5 Cu1 O4 . . 90.7(2) y
N2 Cu1 O4 . . 81.88(19) y
N2 Cu1 O4 2_666 . 98.12(19) y
C1 N1 C3 . . 111.0(6) ?
C1 N1 H1 . . 124.5 ?
C3 N1 H1 . . 124.5 ?
C2 N2 C1 . . 105.9(6) ?
C2 N2 Cu1 . . 130.0(5) ?
C1 N2 Cu1 . . 121.8(4) ?
C16 N3 C18 . . 114.0(6) ?
C16 N3 H3 . . 123.0 ?
C18 N3 H3 . . 123.0 ?
C17 N4 C16 . . 111.6(6) ?
C17 N4 H4 . . 124.2 ?
C16 N4 H4 . . 124.2 ?
C31 N5 Cu1 . . 121.1(5) ?
C31 N5 H5A . . 107.1 ?
Cu1 N5 H5A . . 107.1 ?
C31 N5 H5B . . 107.1 ?
Cu1 N5 H5B . . 107.1 ?
H5A N5 H5B . . 106.8 ?
C17 O4 Cu1 . . 136.0(5) ?
C32 O5 C35 . . 105.7(8) ?
O1 C1 N1 . . 123.8(7) ?
O1 C1 N2 . . 124.8(6) ?
N1 C1 N2 . . 111.5(6) ?
O2 C2 N2 . . 125.6(7) ?
O2 C2 C3 . . 122.3(6) ?
N2 C2 C3 . . 111.9(6) ?
N1 C3 C10 . . 109.3(6) ?
N1 C3 C4 . . 113.6(6) ?
C10 C3 C4 . . 112.2(6) ?
N1 C3 C2 . . 98.8(5) ?
C10 C3 C2 . . 113.9(6) ?
C4 C3 C2 . . 108.5(6) ?
C9 C4 C5 . . 118.6(7) ?
C9 C4 C3 . . 119.5(7) ?
C5 C4 C3 . . 121.9(6) ?
C6 C5 C4 . . 120.6(7) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C7 . . 121.0(8) ?
C5 C6 H6 . . 119.5 ?
C7 C6 H6 . . 119.5 ?
C8 C7 C6 . . 118.8(8) ?
C8 C7 H7 . . 120.6 ?
C6 C7 H7 . . 120.6 ?
C7 C8 C9 . . 120.4(8) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C4 C9 C8 . . 120.6(8) ?
C4 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C15 C10 C11 . . 117.7(8) ?
C15 C10 C3 . . 118.1(8) ?
C11 C10 C3 . . 124.1(8) ?
C10 C11 C12 . . 121.8(10) ?
C10 C11 H11 . . 119.1 ?
C12 C11 H11 . . 119.1 ?
C13 C12 C11 . . 118.8(11) ?
C13 C12 H12 . . 120.6 ?
C11 C12 H12 . . 120.6 ?
C14 C13 C12 . . 121.6(10) ?
C14 C13 H13 . . 119.2 ?
C12 C13 H13 . . 119.2 ?
C13 C14 C15 . . 119.4(11) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C10 C15 C14 . . 120.6(10) ?
C10 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
O3 C16 N3 . . 129.3(7) ?
O3 C16 N4 . . 123.4(7) ?
N3 C16 N4 . . 107.2(6) ?
O4 C17 N4 . . 126.0(7) ?
O4 C17 C18 . . 127.2(6) ?
N4 C17 C18 . . 106.7(6) ?
N3 C18 C25 . . 111.1(6) ?
N3 C18 C17 . . 100.4(5) ?
C25 C18 C17 . . 113.5(6) ?
N3 C18 C19 . . 112.1(6) ?
C25 C18 C19 . . 112.2(6) ?
C17 C18 C19 . . 106.9(6) ?
C20 C19 C24 . . 117.6(8) ?
C20 C19 C18 . . 122.3(7) ?
C24 C19 C18 . . 119.9(8) ?
C19 C20 C21 . . 122.5(9) ?
C19 C20 H20 . . 118.7 ?
C21 C20 H20 . . 118.7 ?
C22 C21 C20 . . 119.2(10) ?
C22 C21 H21 . . 120.4 ?
C20 C21 H21 . . 120.4 ?
C23 C22 C21 . . 119.6(9) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C22 C23 C24 . . 120.8(9) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C23 C24 C19 . . 120.2(9) ?
C23 C24 H24 . . 119.9 ?
C19 C24 H24 . . 119.9 ?
C30 C25 C26 . . 118.7(8) ?
C30 C25 C18 . . 123.9(7) ?
C26 C25 C18 . . 117.4(7) ?
C27 C26 C25 . . 119.8(9) ?
C27 C26 H26 . . 120.1 ?
C25 C26 H26 . . 120.1 ?
C28 C27 C26 . . 120.1(9) ?
C28 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C27 C28 C29 . . 120.0(9) ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C30 C29 C28 . . 120.0(9) ?
C30 C29 H29 . . 120.0 ?
C28 C29 H29 . . 120.0 ?
C25 C30 C29 . . 121.4(8) ?
C25 C30 H30 . . 119.3 ?
C29 C30 H30 . . 119.3 ?
N5 C31 C32 . . 113.2(7) ?
N5 C31 H31A . . 108.9 ?
C32 C31 H31A . . 108.9 ?
N5 C31 H31B . . 108.9 ?
C32 C31 H31B . . 108.9 ?
H31A C31 H31B . . 107.8 ?
C33 C32 O5 . . 109.0(8) ?
C33 C32 C31 . . 133.5(10) ?
O5 C32 C31 . . 117.2(9) ?
C32 C33 C34 . . 107.1(10) ?
C32 C33 H33 . . 126.5 ?
C34 C33 H33 . . 126.5 ?
C35 C34 C33 . . 106.3(10) ?
C35 C34 H34 . . 126.8 ?
C33 C34 H34 . . 126.8 ?
C34 C35 O5 . . 112.0(10) ?
C34 C35 H35 . . 124.0 ?
O5 C35 H35 . . 124.0 ?
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
Cu1 N5 2_666 1.992(6) n
Cu1 N5 . 1.992(6) y
Cu1 N2 . 2.055(6) y
Cu1 N2 2_666 2.055(6) n
Cu1 O4 . 2.579(5) y
N1 C1 . 1.342(8) ?
N1 C3 . 1.468(8) ?
N1 H1 . 0.8600 ?
N2 C2 . 1.350(8) ?
N2 C1 . 1.408(9) ?
N3 C16 . 1.327(9) ?
N3 C18 . 1.450(8) ?
N3 H3 . 0.8600 ?
N4 C17 . 1.370(8) ?
N4 C16 . 1.393(9) ?
N4 H4 . 0.8600 ?
N5 C31 . 1.467(10) ?
N5 H5A . 0.9000 ?
N5 H5B . 0.9000 ?
O1 C1 . 1.231(8) ?
O2 C2 . 1.240(8) ?
O3 C16 . 1.209(8) ?
O4 C17 . 1.217(7) ?
O5 C32 . 1.359(11) ?
O5 C35 . 1.366(10) ?
C2 C3 . 1.536(10) ?
C3 C10 . 1.511(10) ?
C3 C4 . 1.531(9) ?
C4 C9 . 1.374(9) ?
C4 C5 . 1.379(10) ?
C5 C6 . 1.373(11) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.376(12) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.371(11) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.391(11) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C15 . 1.369(12) ?
C10 C11 . 1.377(11) ?
C11 C12 . 1.393(12) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.349(14) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.349(14) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.409(12) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C17 C18 . 1.530(10) ?
C18 C25 . 1.525(11) ?
C18 C19 . 1.532(10) ?
C19 C20 . 1.355(11) ?
C19 C24 . 1.399(10) ?
C20 C21 . 1.386(12) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.379(12) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.356(13) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.388(11) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C30 . 1.371(11) ?
C25 C26 . 1.404(10) ?
C26 C27 . 1.392(12) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.371(12) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.381(12) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.374(11) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 C32 . 1.470(10) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 C33 . 1.314(11) ?
C33 C34 . 1.431(13) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.262(13) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
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
N5 H5A O1 . 0.90 1.91 2.730(8) 150.8 n
N3 H3 O3 2 0.86 1.97 2.817(8) 169.5 y
N5 H5B O2 2_666 0.90 2.05 2.873(8) 151.6 y
N4 H4 O2 2_666 0.86 1.90 2.754(8) 170.9 y
N1 H1 O1 2_566 0.86 2.10 2.821(8) 140.4 y
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
N5 Cu1 N2 C2 2_666 -23.6(6)
N5 Cu1 N2 C2 . 156.4(6)
O4 Cu1 N2 C2 . -113.1(6)
N5 Cu1 N2 C1 2_666 137.0(5)
N5 Cu1 N2 C1 . -43.0(5)
O4 Cu1 N2 C1 . 47.5(5)
N2 Cu1 N5 C31 . -89.5(6)
N2 Cu1 N5 C31 2_666 90.5(6)
O4 Cu1 N5 C31 . -171.4(6)
N5 Cu1 O4 C17 2_666 123.5(7)
N5 Cu1 O4 C17 . -56.5(7)
N2 Cu1 O4 C17 . -147.6(7)
N2 Cu1 O4 C17 2_666 32.4(7)
C3 N1 C1 O1 . 172.4(7)
C3 N1 C1 N2 . -9.0(8)
C2 N2 C1 O1 . -171.6(7)
Cu1 N2 C1 O1 . 23.8(10)
C2 N2 C1 N1 . 9.8(8)
Cu1 N2 C1 N1 . -154.9(4)
C1 N2 C2 O2 . 178.0(7)
Cu1 N2 C2 O2 . -19.0(11)
C1 N2 C2 C3 . -6.8(8)
Cu1 N2 C2 C3 . 156.2(5)
C1 N1 C3 C10 . -115.0(7)
C1 N1 C3 C4 . 118.9(7)
C1 N1 C3 C2 . 4.3(7)
O2 C2 C3 N1 . 177.2(7)
N2 C2 C3 N1 . 1.8(7)
O2 C2 C3 C10 . -67.1(9)
N2 C2 C3 C10 . 117.5(6)
O2 C2 C3 C4 . 58.6(9)
N2 C2 C3 C4 . -116.8(6)
N1 C3 C4 C9 . 168.1(7)
C10 C3 C4 C9 . 43.5(10)
C2 C3 C4 C9 . -83.2(8)
N1 C3 C4 C5 . -13.2(10)
C10 C3 C4 C5 . -137.7(8)
C2 C3 C4 C5 . 95.5(8)
C9 C4 C5 C6 . -0.2(12)
C3 C4 C5 C6 . -179.0(8)
C4 C5 C6 C7 . 0.4(14)
C5 C6 C7 C8 . 0.6(15)
C6 C7 C8 C9 . -1.6(15)
C5 C4 C9 C8 . -0.8(12)
C3 C4 C9 C8 . 178.0(8)
C7 C8 C9 C4 . 1.7(14)
N1 C3 C10 C15 . -66.2(8)
C4 C3 C10 C15 . 60.7(9)
C2 C3 C10 C15 . -175.5(6)
N1 C3 C10 C11 . 110.4(8)
C4 C3 C10 C11 . -122.7(8)
C2 C3 C10 C11 . 1.0(10)
C15 C10 C11 C12 . 0.1(13)
C3 C10 C11 C12 . -176.5(8)
C10 C11 C12 C13 . 1.2(14)
C11 C12 C13 C14 . -0.9(15)
C12 C13 C14 C15 . -0.6(15)
C11 C10 C15 C14 . -1.6(12)
C3 C10 C15 C14 . 175.2(7)
C13 C14 C15 C10 . 1.9(14)
C18 N3 C16 O3 . 178.2(8)
C18 N3 C16 N4 . 0.3(9)
C17 N4 C16 O3 . -178.0(8)
C17 N4 C16 N3 . 0.1(9)
Cu1 O4 C17 N4 . 4.8(12)
Cu1 O4 C17 C18 . -171.9(5)
C16 N4 C17 O4 . -177.7(7)
C16 N4 C17 C18 . -0.4(8)
C16 N3 C18 C25 . -121.0(7)
C16 N3 C18 C17 . -0.6(8)
C16 N3 C18 C19 . 112.6(8)
O4 C17 C18 N3 . 177.8(7)
N4 C17 C18 N3 . 0.5(8)
O4 C17 C18 C25 . -63.5(9)
N4 C17 C18 C25 . 119.2(7)
O4 C17 C18 C19 . 60.7(10)
N4 C17 C18 C19 . -116.6(7)
N3 C18 C19 C20 . -18.3(11)
C25 C18 C19 C20 . -144.2(8)
C17 C18 C19 C20 . 90.8(9)
N3 C18 C19 C24 . 166.9(7)
C25 C18 C19 C24 . 41.1(9)
C17 C18 C19 C24 . -83.9(9)
C24 C19 C20 C21 . -1.6(13)
C18 C19 C20 C21 . -176.4(8)
C19 C20 C21 C22 . 2.9(14)
C20 C21 C22 C23 . -2.9(15)
C21 C22 C23 C24 . 1.8(15)
C22 C23 C24 C19 . -0.5(14)
C20 C19 C24 C23 . 0.4(12)
C18 C19 C24 C23 . 175.4(7)
N3 C18 C25 C30 . 126.5(8)
C17 C18 C25 C30 . 14.1(10)
C19 C18 C25 C30 . -107.2(8)
N3 C18 C25 C26 . -53.8(9)
C17 C18 C25 C26 . -166.2(6)
C19 C18 C25 C26 . 72.5(8)
C30 C25 C26 C27 . -0.1(12)
C18 C25 C26 C27 . -179.9(7)
C25 C26 C27 C28 . 0.2(13)
C26 C27 C28 C29 . -0.1(14)
C27 C28 C29 C30 . -0.2(14)
C26 C25 C30 C29 . -0.1(12)
C18 C25 C30 C29 . 179.6(7)
C28 C29 C30 C25 . 0.3(14)
Cu1 N5 C31 C32 . -171.2(6)
C35 O5 C32 C33 . 0.3(11)
C35 O5 C32 C31 . 174.4(8)
N5 C31 C32 C33 . 105.6(13)
N5 C31 C32 O5 . -66.7(11)
O5 C32 C33 C34 . -0.6(12)
C31 C32 C33 C34 . -173.4(10)
C32 C33 C34 C35 . 0.6(13)
C33 C34 C35 O5 . -0.5(14)
C32 O5 C35 C34 . 0.1(13)
