#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/36/4513605.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_4513605
loop_
_publ_author_name
'Condello, Francesca'
'Garau, Federica'
'Lanza, Arianna'
'Monari, Magda'
'Nestola, Fabrizio'
'Pandolfo, Luciano'
'Pettinari, Claudio'
_publ_section_title
;
 Synthesis and Structural Characterizations of New Coordination Polymers
 Generated by the Interaction Between the Trinuclear Triangular SBU
 [Cu3(μ3-OH)(μ-pz)3]2+and 4,4′-Bipyridine. 3°
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4854
_journal_paper_doi               10.1021/acs.cgd.5b00661
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C30 H40 Cu3 N8 O6'
_chemical_formula_weight         799.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                119.156(3)
_cell_angle_beta                 94.785(3)
_cell_angle_gamma                110.309(3)
_cell_formula_units_Z            2
_cell_length_a                   12.872(3)
_cell_length_b                   12.975(3)
_cell_length_c                   13.308(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1731.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14478
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5838
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                3765
_reflns_number_total             5838
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg5b00661_si_002.cif
_cod_data_source_block           comp3
_cod_depositor_comments
'Adding full bibliography for 4513604--4513608.cif.'
_cod_original_cell_volume        1731.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.61651(6) 0.09948(7) 0.48516(7) 0.0333(2) Uani 1 1 d .
Cu2 Cu 0.90531(6) 0.18668(7) 0.54388(7) 0.0340(2) Uani 1 1 d .
Cu3 Cu 0.75553(6) 0.04841(8) 0.27121(7) 0.0357(2) Uani 1 1 d .
C15 C 1.4031(5) 0.6023(6) 0.9263(6) 0.0402(16) Uani 1 1 d .
C16 C 1.4361(6) 0.6129(7) 1.0336(6) 0.0442(17) Uani 1 1 d .
H16 H 1.3865 0.5556 1.0504 0.053 Uiso 1 1 calc R
C17 C 1.5453(6) 0.7112(7) 1.1165(6) 0.0522(19) Uani 1 1 d .
H17 H 1.5662 0.7169 1.1883 0.063 Uiso 1 1 calc R
C18 C 1.5886(6) 0.7825(7) 0.9943(7) 0.061(2) Uani 1 1 d .
H18 H 1.6409 0.8393 0.9789 0.073 Uiso 1 1 calc R
C19 C 1.4822(6) 0.6890(7) 0.9064(6) 0.053(2) Uani 1 1 d .
H19 H 1.4640 0.6846 0.8348 0.064 Uiso 1 1 calc R
C12 C 1.2857(5) 0.5017(6) 0.8355(5) 0.0357(15) Uani 1 1 d .
C13 C 1.2236(6) 0.5342(7) 0.7747(6) 0.0494(18) Uani 1 1 d .
H13 H 1.2551 0.6186 0.7902 0.059 Uiso 1 1 calc R
C11 C 1.2348(5) 0.3758(6) 0.8079(6) 0.0419(16) Uani 1 1 d .
H11 H 1.2730 0.3507 0.8478 0.050 Uiso 1 1 calc R
C10 C 1.1279(5) 0.2858(7) 0.7220(6) 0.0455(17) Uani 1 1 d .
H10 H 1.0961 0.2001 0.7036 0.055 Uiso 1 1 calc R
C14 C 1.1150(6) 0.4411(7) 0.6913(6) 0.0459(17) Uani 1 1 d .
H14 H 1.0734 0.4649 0.6530 0.055 Uiso 1 1 calc R
N8 N 1.6212(5) 0.7966(6) 1.1005(5) 0.0546(16) Uani 1 1 d .
N7 N 1.0680(4) 0.3174(5) 0.6639(5) 0.0404(13) Uani 1 1 d .
C4 C 1.0638(5) 0.0783(7) 0.4107(7) 0.0445(17) Uani 1 1 d .
H4 H 1.1235 0.1086 0.4772 0.053 Uiso 1 1 calc R
C5 C 1.0628(6) 0.0108(8) 0.2921(7) 0.057(2) Uani 1 1 d .
H5 H 1.1197 -0.0128 0.2632 0.069 Uiso 1 1 calc R
N3 N 0.9659(4) 0.0939(5) 0.4164(5) 0.0400(13) Uani 1 1 d .
N4 N 0.9009(4) 0.0349(5) 0.2994(5) 0.0387(13) Uani 1 1 d .
C8 C 0.4451(6) 0.0550(8) 0.1789(7) 0.059(2) Uani 1 1 d .
H8 H 0.3857 0.0492 0.1285 0.071 Uiso 1 1 calc R
C7 C 0.5524(6) 0.0638(8) 0.1655(6) 0.055(2) Uani 1 1 d .
H7 H 0.5782 0.0657 0.1029 0.066 Uiso 1 1 calc R
C9 C 0.4453(6) 0.0569(7) 0.2816(6) 0.0503(18) Uani 1 1 d .
H9 H 0.3842 0.0527 0.3146 0.060 Uiso 1 1 calc R
N5 N 0.6138(4) 0.0692(5) 0.2555(5) 0.0411(13) Uani 1 1 d .
N6 N 0.5472(4) 0.0657(5) 0.3286(5) 0.0384(13) Uani 1 1 d .
C6 C 0.9592(6) -0.0139(7) 0.2259(7) 0.0510(18) Uani 1 1 d .
H6 H 0.9336 -0.0581 0.1421 0.061 Uiso 1 1 calc R
N2 N 0.8364(4) 0.2430(5) 0.6754(5) 0.0413(13) Uani 1 1 d .
N1 N 0.7192(4) 0.2004(5) 0.6521(5) 0.0357(12) Uani 1 1 d .
C1 C 0.6963(6) 0.2405(7) 0.7557(6) 0.0490(18) Uani 1 1 d .
H1 H 0.6220 0.2221 0.7634 0.059 Uiso 1 1 calc R
C2 C 0.7964(7) 0.3127(8) 0.8504(7) 0.060(2) Uani 1 1 d .
H2 H 0.8046 0.3536 0.9325 0.072 Uiso 1 1 calc R
C3 C 0.8820(6) 0.3107(7) 0.7952(6) 0.0504(18) Uani 1 1 d .
H3 H 0.9611 0.3511 0.8359 0.060 Uiso 1 1 calc R
O1 O 0.7446(3) 0.0639(4) 0.4270(4) 0.0307(10) Uani 1 1 d .
H111 H 0.736(5) -0.007(6) 0.415(6) 0.037 Uiso 1 1 d .
O2 O 0.7858(4) 0.0660(5) 0.1361(4) 0.0480(12) Uani 1 1 d .
O4 O 0.5231(3) -0.1050(4) 0.4608(4) 0.0367(10) Uani 1 1 d .
C25 C 0.5645(5) -0.1882(6) 0.4290(5) 0.0348(15) Uani 1 1 d .
O5 O 0.6596(4) -0.1668(4) 0.4093(4) 0.0437(11) Uani 1 1 d .
C26 C 0.4911(6) -0.3197(7) 0.4076(7) 0.0500(18) Uani 1 1 d .
H26A H 0.4323 -0.3739 0.3291 0.060 Uiso 1 1 calc R
H26B H 0.4511 -0.3067 0.4682 0.060 Uiso 1 1 calc R
O3 O 0.8978(5) 0.2812(5) 0.2600(5) 0.0663(15) Uani 1 1 d .
C20 C 0.8553(6) 0.1764(8) 0.1590(7) 0.0474(18) Uani 1 1 d .
C21 C 0.8811(7) 0.1763(8) 0.0492(7) 0.068(2) Uani 1 1 d .
H21A H 0.8787 0.0918 -0.0080 0.081 Uiso 1 1 calc R
H21B H 0.8195 0.1839 0.0104 0.081 Uiso 1 1 calc R
C22 C 0.9950(7) 0.2826(9) 0.0746(8) 0.078(3) Uani 1 1 d .
H22A H 0.9986 0.3674 0.1327 0.094 Uiso 1 1 calc R
H22B H 0.9992 0.2788 0.0006 0.094 Uiso 1 1 calc R
C27 C 0.5587(8) -0.3935(8) 0.4118(8) 0.068(2) Uani 1 1 d .
H27B H 0.6072 -0.3962 0.3595 0.082 Uiso 1 1 calc R
H27A H 0.5044 -0.4835 0.3810 0.082 Uiso 1 1 calc R
C28 C 0.6354(8) -0.3303(9) 0.5392(10) 0.082(3) Uani 1 1 d .
H28A H 0.5867 -0.3331 0.5906 0.098 Uiso 1 1 calc R
H28B H 0.6867 -0.2386 0.5724 0.098 Uiso 1 1 calc R
O6 O 0.8991(4) 0.3239(5) 0.4776(4) 0.0456(11) Uani 1 1 d D
H6O H 0.916(6) 0.318(7) 0.413(4) 0.055 Uiso 1 1 d D
C30 C 0.8382(7) 0.4015(7) 0.5160(7) 0.061(2) Uani 1 1 d .
H30A H 0.7614 0.3532 0.4596 0.092 Uiso 1 1 calc R
H30B H 0.8792 0.4816 0.5201 0.092 Uiso 1 1 calc R
H30C H 0.8326 0.4223 0.5946 0.092 Uiso 1 1 calc R
C29 C 0.7087(10) -0.4015(12) 0.5394(12) 0.125(5) Uani 1 1 d .
H29C H 0.6589 -0.4943 0.4973 0.187 Uiso 1 1 calc R
H29B H 0.7472 -0.3681 0.6213 0.187 Uiso 1 1 calc R
H29A H 0.7657 -0.3868 0.4996 0.187 Uiso 1 1 calc R
C23 C 1.0988(8) 0.2731(11) 0.1232(9) 0.096(3) Uani 1 1 d .
H23A H 1.0908 0.1847 0.0704 0.115 Uiso 1 1 calc R
H23B H 1.1007 0.2887 0.2026 0.115 Uiso 1 1 calc R
C24 C 1.2118(9) 0.3710(13) 0.1328(12) 0.148(6) Uani 1 1 d .
H24C H 1.2106 0.3553 0.0543 0.222 Uiso 1 1 calc R
H24B H 1.2755 0.3610 0.1633 0.222 Uiso 1 1 calc R
H24A H 1.2213 0.4588 0.1868 0.222 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N6 Cu1 N1 157.8(2) . .
N6 Cu1 O1 89.32(19) . .
N1 Cu1 O1 88.67(18) . .
N6 Cu1 O4 93.06(19) . 2_656
N1 Cu1 O4 92.64(19) . 2_656
O1 Cu1 O4 170.27(17) . 2_656
N6 Cu1 O4 103.69(18) . .
N1 Cu1 O4 98.54(18) . .
O1 Cu1 O4 93.55(16) . .
O4 Cu1 O4 76.71(18) 2_656 .
N3 Cu2 N2 165.9(2) . .
N3 Cu2 O1 88.69(19) . .
N2 Cu2 O1 88.80(19) . .
N3 Cu2 N7 92.5(2) . .
N2 Cu2 N7 90.5(2) . .
O1 Cu2 N7 177.9(2) . .
N3 Cu2 O6 92.78(19) . .
N2 Cu2 O6 100.7(2) . .
O1 Cu2 O6 84.69(17) . .
N7 Cu2 O6 93.50(19) . .
N5 Cu3 N4 176.0(2) . .
N5 Cu3 O2 92.6(2) . .
N4 Cu3 O2 90.5(2) . .
N5 Cu3 O1 88.84(19) . .
N4 Cu3 O1 87.64(19) . .
O2 Cu3 O1 169.99(18) . .
C16 C15 C19 117.6(6) . .
C16 C15 C12 121.2(6) . .
C19 C15 C12 121.2(6) . .
C15 C16 C17 118.7(7) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
N8 C17 C16 124.9(7) . .
N8 C17 H17 117.6 . .
C16 C17 H17 117.6 . .
N8 C18 C19 124.2(7) . .
N8 C18 H18 117.9 . .
C19 C18 H18 117.9 . .
C15 C19 C18 119.1(7) . .
C15 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C11 C12 C13 117.0(6) . .
C11 C12 C15 122.7(6) . .
C13 C12 C15 120.2(6) . .
C14 C13 C12 120.0(6) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C12 C11 C10 120.8(6) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
N7 C10 C11 122.1(6) . .
N7 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
N7 C14 C13 121.9(6) . .
N7 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C17 N8 C18 115.5(6) . .
C10 N7 C14 118.2(6) . .
C10 N7 Cu2 121.9(5) . .
C14 N7 Cu2 119.8(4) . .
N3 C4 C5 110.1(6) . .
N3 C4 H4 124.9 . .
C5 C4 H4 124.9 . .
C6 C5 C4 104.8(6) . .
C6 C5 H5 127.6 . .
C4 C5 H5 127.6 . .
C4 N3 N4 106.6(5) . .
C4 N3 Cu2 136.5(5) . .
N4 N3 Cu2 116.7(4) . .
C6 N4 N3 108.5(5) . .
C6 N4 Cu3 132.6(5) . .
N3 N4 Cu3 118.7(4) . .
C9 C8 C7 104.9(6) . .
C9 C8 H8 127.6 . .
C7 C8 H8 127.6 . .
N5 C7 C8 110.2(6) . .
N5 C7 H7 124.9 . .
C8 C7 H7 124.9 . .
N6 C9 C8 109.8(6) . .
N6 C9 H9 125.1 . .
C8 C9 H9 125.1 . .
C7 N5 N6 107.1(5) . .
C7 N5 Cu3 129.7(5) . .
N6 N5 Cu3 122.1(4) . .
C9 N6 N5 108.1(5) . .
C9 N6 Cu1 131.9(5) . .
N5 N6 Cu1 119.3(4) . .
N4 C6 C5 109.9(6) . .
N4 C6 H6 125.0 . .
C5 C6 H6 125.0 . .
C3 N2 N1 106.5(5) . .
C3 N2 Cu2 131.9(5) . .
N1 N2 Cu2 121.2(4) . .
C1 N1 N2 108.2(5) . .
C1 N1 Cu1 131.3(5) . .
N2 N1 Cu1 120.4(4) . .
N1 C1 C2 110.9(6) . .
N1 C1 H1 124.5 . .
C2 C1 H1 124.5 . .
C1 C2 C3 103.5(6) . .
C1 C2 H2 128.3 . .
C3 C2 H2 128.3 . .
N2 C3 C2 110.8(6) . .
N2 C3 H3 124.6 . .
C2 C3 H3 124.6 . .
Cu1 O1 Cu2 116.4(2) . .
Cu1 O1 Cu3 117.26(19) . .
Cu2 O1 Cu3 105.72(18) . .
Cu1 O1 H111 108(4) . .
Cu2 O1 H111 102(4) . .
Cu3 O1 H111 105(4) . .
C20 O2 Cu3 119.1(4) . .
C25 O4 Cu1 132.7(4) . 2_656
C25 O4 Cu1 123.8(4) . .
Cu1 O4 Cu1 103.29(18) 2_656 .
O5 C25 O4 122.5(6) . .
O5 C25 C26 119.4(6) . .
O4 C25 C26 118.0(5) . .
C25 C26 C27 114.3(6) . .
C25 C26 H26A 108.7 . .
C27 C26 H26A 108.7 . .
C25 C26 H26B 108.7 . .
C27 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
O3 C20 O2 125.3(7) . .
O3 C20 C21 119.9(7) . .
O2 C20 C21 114.8(7) . .
C22 C21 C20 115.6(7) . .
C22 C21 H21A 108.4 . .
C20 C21 H21A 108.4 . .
C22 C21 H21B 108.4 . .
C20 C21 H21B 108.4 . .
H21A C21 H21B 107.4 . .
C21 C22 C23 113.6(8) . .
C21 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C26 C27 C28 112.7(7) . .
C26 C27 H27B 109.1 . .
C28 C27 H27B 109.1 . .
C26 C27 H27A 109.1 . .
C28 C27 H27A 109.1 . .
H27B C27 H27A 107.8 . .
C27 C28 C29 111.4(9) . .
C27 C28 H28A 109.3 . .
C29 C28 H28A 109.3 . .
C27 C28 H28B 109.3 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
C30 O6 Cu2 123.6(4) . .
C30 O6 H6O 109(5) . .
Cu2 O6 H6O 126(5) . .
O6 C30 H30A 109.5 . .
O6 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O6 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C29 H29C 109.5 . .
C28 C29 H29B 109.5 . .
H29C C29 H29B 109.5 . .
C28 C29 H29A 109.5 . .
H29C C29 H29A 109.5 . .
H29B C29 H29A 109.5 . .
C22 C23 C24 112.2(10) . .
C22 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
C22 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C23 C24 H24C 109.5 . .
C23 C24 H24B 109.5 . .
H24C C24 H24B 109.5 . .
C23 C24 H24A 109.5 . .
H24C C24 H24A 109.5 . .
H24B C24 H24A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.964(5) .
Cu1 N1 1.967(5) .
Cu1 O1 1.981(4) .
Cu1 O4 2.002(4) 2_656
Cu1 O4 2.339(4) .
Cu2 N3 1.954(5) .
Cu2 N2 1.962(5) .
Cu2 O1 1.999(4) .
Cu2 N7 2.037(5) .
Cu2 O6 2.361(4) .
Cu3 N5 1.943(5) .
Cu3 N4 1.962(5) .
Cu3 O2 1.973(4) .
Cu3 O1 2.006(4) .
C15 C16 1.381(9) .
C15 C19 1.383(9) .
C15 C12 1.495(8) .
C16 C17 1.395(9) .
C16 H16 0.9300 .
C17 N8 1.319(9) .
C17 H17 0.9300 .
C18 N8 1.344(9) .
C18 C19 1.383(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C12 C11 1.367(9) .
C12 C13 1.389(9) .
C13 C14 1.382(9) .
C13 H13 0.9300 .
C11 C10 1.373(9) .
C11 H11 0.9300 .
C10 N7 1.339(8) .
C10 H10 0.9300 .
C14 N7 1.339(8) .
C14 H14 0.9300 .
C4 N3 1.347(8) .
C4 C5 1.379(10) .
C4 H4 0.9300 .
C5 C6 1.375(10) .
C5 H5 0.9300 .
N3 N4 1.373(7) .
N4 C6 1.330(8) .
C8 C9 1.355(10) .
C8 C7 1.380(10) .
C8 H8 0.9300 .
C7 N5 1.336(8) .
C7 H7 0.9300 .
C9 N6 1.348(8) .
C9 H9 0.9300 .
N5 N6 1.357(7) .
C6 H6 0.9300 .
N2 C3 1.333(8) .
N2 N1 1.362(7) .
N1 C1 1.316(8) .
C1 C2 1.366(10) .
C1 H1 0.9300 .
C2 C3 1.375(10) .
C2 H2 0.9300 .
C3 H3 0.9300 .
O1 H111 0.83(6) .
O2 C20 1.259(8) .
O4 C25 1.273(7) .
O4 Cu1 2.002(4) 2_656
C25 O5 1.238(7) .
C25 C26 1.500(9) .
C26 C27 1.517(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
O3 C20 1.238(8) .
C20 C21 1.525(10) .
C21 C22 1.492(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.505(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C27 C28 1.525(12) .
C27 H27B 0.9700 .
C27 H27A 0.9700 .
C28 C29 1.533(11) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
O6 C30 1.416(8) .
O6 H6O 0.88(2) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C29 H29C 0.9600 .
C29 H29B 0.9600 .
C29 H29A 0.9600 .
C23 C24 1.508(13) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24C 0.9600 .
C24 H24B 0.9600 .
C24 H24A 0.9600 .
