#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306348.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_4306348
loop_
_publ_author_name
'Theocharis C. Stamatatos'
'Vassilis Tangoulis'
'Catherine P. Raptopoulou'
'Aris Terzis'
'Giannis S. Papaefstathiou'
'Spyros P. Perlepes'
_publ_section_title
;
Di-2-pyridyl Ketone/Benzoate/Azide Combination as a Source of Copper(II)
Clusters and Coordination Polymers: Dependence of the Product Identity on
the Solvent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7969
_journal_page_last               7971
_journal_paper_doi               10.1021/ic801196u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C38 H32 Cu4 N16 O8'
_chemical_formula_weight         1094.96
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.46(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.690(10)
_cell_length_b                   12.867(9)
_cell_length_c                   16.810(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      11
_cell_volume                     4270(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6410
_diffrn_reflns_theta_full        59.13
_diffrn_reflns_theta_max         59.13
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.859
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+4.8157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                5448
_reflns_number_total             6147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801196u_si_002_1.cif
_cod_data_source_block           pehz28
_cod_database_code               4306348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.00122(2) 0.54646(3) 0.09218(3) 0.02928(14) Uani 1 1 d . . .
Cu2 Cu 0.15085(2) 0.50375(3) 0.22017(3) 0.03435(15) Uani 1 1 d . . .
Cu3 Cu 0.36760(2) 0.50919(4) 0.57142(3) 0.03807(16) Uani 1 1 d . . .
Cu4 Cu 0.51146(2) 0.54933(4) 0.59426(3) 0.03176(14) Uani 1 1 d . . .
O1 O 0.05969(11) 0.52124(17) 0.21533(14) 0.0318(5) Uani 1 1 d . . .
N1 N -0.04996(13) 0.4303(2) 0.11128(17) 0.0320(6) Uani 1 1 d . . .
N2 N 0.14847(15) 0.3752(2) 0.28644(18) 0.0382(7) Uani 1 1 d . . .
O11 O 0.45887(11) 0.52654(17) 0.66276(14) 0.0335(5) Uani 1 1 d . . .
N11 N 0.36814(14) 0.3850(2) 0.63985(19) 0.0398(7) Uani 1 1 d . . .
N12 N 0.56707(14) 0.4370(2) 0.66833(17) 0.0357(6) Uani 1 1 d . . .
O21 O 0.04246(11) 0.68023(17) 0.09488(15) 0.0364(5) Uani 1 1 d . . .
O22 O 0.15185(12) 0.64251(18) 0.17401(16) 0.0403(6) Uani 1 1 d . . .
O31 O 0.36095(12) 0.64985(19) 0.53077(17) 0.0458(6) Uani 1 1 d . . .
O32 O 0.46695(12) 0.68039(18) 0.54719(16) 0.0402(6) Uani 1 1 d . . .
N21 N -0.06283(15) 0.5684(2) -0.03159(18) 0.0364(6) Uani 1 1 d . . .
N24 N 0.22943(17) 0.4577(2) 0.2032(3) 0.0518(9) Uani 1 1 d . . .
N27 N 0.21882(18) 0.5840(3) 0.3656(2) 0.0609(10) Uani 1 1 d . . .
N29 N 0.27935(19) 0.4756(3) 0.4837(3) 0.0671(11) Uani 1 1 d . . .
N30 N 0.56697(15) 0.5667(2) 0.52609(19) 0.0377(7) Uani 1 1 d . . .
C1 C 0.2006(2) 0.3098(3) 0.3243(3) 0.0516(10) Uani 1 1 d . . .
C2 C 0.2021(2) 0.2373(3) 0.3855(3) 0.0594(11) Uani 1 1 d . . .
C3 C 0.1494(2) 0.2361(3) 0.4110(3) 0.0544(10) Uani 1 1 d . . .
C4 C 0.0962(2) 0.3036(3) 0.3730(2) 0.0460(9) Uani 1 1 d . . .
C5 C 0.09614(17) 0.3717(3) 0.3083(2) 0.0353(7) Uani 1 1 d . . .
C6 C 0.03815(17) 0.4470(2) 0.2585(2) 0.0326(7) Uani 1 1 d . . .
O2 O 0.02182(14) 0.49092(19) 0.32396(16) 0.0439(6) Uani 1 1 d . . .
C7 C -0.02369(17) 0.3895(3) 0.1918(2) 0.0348(7) Uani 1 1 d . . .
C8 C -0.0534(2) 0.3056(4) 0.2130(3) 0.0550(11) Uani 1 1 d . . .
C9 C -0.1105(2) 0.2621(4) 0.1497(3) 0.0651(13) Uani 1 1 d . . .
C10 C -0.1378(2) 0.3034(3) 0.0672(3) 0.0516(10) Uani 1 1 d . . .
C11 C -0.10679(18) 0.3885(3) 0.0498(2) 0.0412(8) Uani 1 1 d . . .
C12 C -0.0350(3) 0.5608(4) 0.2929(4) 0.0600(12) Uani 1 1 d . . .
C21 C 0.3142(2) 0.3240(3) 0.6242(3) 0.0524(10) Uani 1 1 d . . .
C22 C 0.3122(2) 0.2542(3) 0.6844(3) 0.0577(11) Uani 1 1 d . . .
C23 C 0.3668(2) 0.2476(3) 0.7637(3) 0.0558(11) Uani 1 1 d . . .
C24 C 0.4228(2) 0.3088(3) 0.7804(3) 0.0477(9) Uani 1 1 d . . .
C25 C 0.42248(17) 0.3764(3) 0.7158(2) 0.0357(8) Uani 1 1 d . . .
C26 C 0.48139(17) 0.4487(3) 0.7263(2) 0.0348(7) Uani 1 1 d . . .
O12 O 0.50160(13) 0.4886(2) 0.81175(15) 0.0443(6) Uani 1 1 d . . .
C27 C 0.54176(17) 0.3917(3) 0.7206(2) 0.0376(8) Uani 1 1 d . . .
C28 C 0.5725(2) 0.3061(4) 0.7703(3) 0.0591(12) Uani 1 1 d . . .
C29 C 0.6318(3) 0.2698(4) 0.7681(3) 0.0770(16) Uani 1 1 d . . .
C30 C 0.6590(2) 0.3180(4) 0.7181(3) 0.0658(13) Uani 1 1 d . . .
C31 C 0.62520(19) 0.4011(3) 0.6684(2) 0.0466(9) Uani 1 1 d . . .
C32 C 0.5572(3) 0.5598(4) 0.8403(3) 0.0646(13) Uani 1 1 d . . .
C41 C 0.10435(17) 0.7038(3) 0.1309(2) 0.0326(7) Uani 1 1 d . . .
C42 C 0.12292(17) 0.8132(3) 0.1195(2) 0.0361(8) Uani 1 1 d . . .
C43 C 0.1839(2) 0.8544(3) 0.1761(4) 0.0687(14) Uani 1 1 d . . .
C44 C 0.2012(3) 0.9558(4) 0.1650(5) 0.092(2) Uani 1 1 d . . .
C45 C 0.1577(3) 1.0140(4) 0.0959(4) 0.0707(14) Uani 1 1 d . . .
C46 C 0.0976(3) 0.9742(3) 0.0413(3) 0.0598(12) Uani 1 1 d . . .
C47 C 0.0788(2) 0.8743(3) 0.0531(3) 0.0453(9) Uani 1 1 d . . .
C51 C 0.40545(17) 0.7060(3) 0.5231(2) 0.0343(7) Uani 1 1 d . . .
C52 C 0.38492(18) 0.8111(3) 0.4828(2) 0.0360(8) Uani 1 1 d . . .
C53 C 0.4289(2) 0.8712(3) 0.4623(3) 0.0491(9) Uani 1 1 d . . .
C54 C 0.4085(3) 0.9669(3) 0.4225(3) 0.0586(11) Uani 1 1 d . . .
C55 C 0.3435(3) 1.0020(3) 0.4031(3) 0.0609(12) Uani 1 1 d . . .
C56 C 0.3005(3) 0.9437(4) 0.4248(4) 0.0736(15) Uani 1 1 d . . .
C57 C 0.3208(2) 0.8473(3) 0.4641(3) 0.0599(12) Uani 1 1 d . . .
N22 N -0.07350(16) 0.6564(2) -0.05957(18) 0.0441(7) Uani 1 1 d . . .
N23 N -0.0851(3) 0.7375(3) -0.0888(3) 0.0874(15) Uani 1 1 d . . .
N25 N 0.24181(19) 0.4894(3) 0.1467(3) 0.0681(11) Uani 1 1 d . . .
N26 N 0.2565(3) 0.5163(7) 0.0919(4) 0.156(4) Uani 1 1 d . . .
N28 N 0.24921(16) 0.5330(3) 0.4244(2) 0.0474(8) Uani 1 1 d . . .
N31 N 0.57967(17) 0.6557(2) 0.5139(2) 0.0479(8) Uani 1 1 d . . .
N32 N 0.5945(3) 0.7377(3) 0.5028(3) 0.0898(15) Uani 1 1 d . . .
H1 H 0.2329(19) 0.314(3) 0.307(2) 0.039(10) Uiso 1 1 d . . .
H2 H 0.243(2) 0.196(4) 0.416(3) 0.063(13) Uiso 1 1 d . . .
H3 H 0.150(2) 0.188(4) 0.458(3) 0.064(13) Uiso 1 1 d . . .
H4 H 0.061(2) 0.309(3) 0.391(3) 0.058(13) Uiso 1 1 d . . .
H8 H -0.0375(19) 0.284(3) 0.270(3) 0.048(11) Uiso 1 1 d . . .
H9 H -0.129(3) 0.198(4) 0.167(3) 0.088(16) Uiso 1 1 d . . .
H10 H -0.178(2) 0.277(3) 0.020(3) 0.062(13) Uiso 1 1 d . . .
H11 H -0.126(2) 0.425(3) -0.004(3) 0.054(12) Uiso 1 1 d . . .
H12A H -0.081(3) 0.526(5) 0.264(4) 0.10(2) Uiso 1 1 d . . .
H12B H -0.031(3) 0.610(4) 0.256(4) 0.080(16) Uiso 1 1 d . . .
H12C H -0.039(3) 0.598(5) 0.338(4) 0.11(2) Uiso 1 1 d . . .
H21 H 0.278(2) 0.334(3) 0.571(3) 0.059(13) Uiso 1 1 d . . .
H22 H 0.271(2) 0.213(4) 0.669(3) 0.069(14) Uiso 1 1 d . . .
H23 H 0.369(2) 0.207(3) 0.807(3) 0.053(12) Uiso 1 1 d . . .
H24 H 0.457(2) 0.310(3) 0.828(3) 0.051(12) Uiso 1 1 d . . .
H28 H 0.555(2) 0.274(4) 0.810(3) 0.077(15) Uiso 1 1 d . . .
H29 H 0.657(3) 0.212(4) 0.811(3) 0.085(16) Uiso 1 1 d . . .
H30 H 0.705(2) 0.294(4) 0.719(3) 0.071(14) Uiso 1 1 d . . .
H31 H 0.641(2) 0.439(4) 0.629(3) 0.069(14) Uiso 1 1 d . . .
H32A H 0.552(3) 0.625(5) 0.801(4) 0.11(2) Uiso 1 1 d . . .
H32B H 0.607(4) 0.531(5) 0.846(5) 0.13(3) Uiso 1 1 d . . .
H32C H 0.564(3) 0.577(5) 0.891(5) 0.12(3) Uiso 1 1 d . . .
H43 H 0.213(2) 0.817(4) 0.228(3) 0.080(15) Uiso 1 1 d . . .
H44 H 0.245(3) 0.983(4) 0.203(4) 0.091(18) Uiso 1 1 d . . .
H45 H 0.168(3) 1.091(5) 0.088(4) 0.101(18) Uiso 1 1 d . . .
H46 H 0.072(3) 1.012(4) 0.006(3) 0.068(16) Uiso 1 1 d . . .
H47 H 0.038(2) 0.849(3) 0.020(3) 0.043(10) Uiso 1 1 d . . .
H53 H 0.474(2) 0.844(3) 0.475(3) 0.054(11) Uiso 1 1 d . . .
H54 H 0.440(2) 1.002(3) 0.407(3) 0.062(13) Uiso 1 1 d . . .
H55 H 0.331(3) 1.073(4) 0.376(3) 0.086(16) Uiso 1 1 d . . .
H56 H 0.259(3) 0.971(4) 0.416(3) 0.079(16) Uiso 1 1 d . . .
H57 H 0.290(3) 0.804(4) 0.476(3) 0.091(17) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
_geom_angle_publ_flag
O21 Cu1 O1 91.83(9) . . ?
O21 Cu1 N1 163.95(11) . . ?
O1 Cu1 N1 82.15(10) . . ?
O21 Cu1 N21 90.83(11) . . ?
O1 Cu1 N21 176.49(11) . . ?
N1 Cu1 N21 94.69(12) . . ?
O21 Cu1 N21 102.57(10) . 3_565 ?
O1 Cu1 N21 96.46(10) . 3_565 ?
N1 Cu1 N21 92.92(11) . 3_565 ?
N21 Cu1 N21 85.20(12) . 3_565 ?
N24 Cu2 O22 93.79(12) . . ?
N24 Cu2 O1 164.91(13) . . ?
O22 Cu2 O1 93.19(9) . . ?
N24 Cu2 N2 93.23(13) . . ?
O22 Cu2 N2 169.23(11) . . ?
O1 Cu2 N2 81.95(10) . . ?
O31 Cu3 N29 91.99(13) . . ?
O31 Cu3 O11 94.27(10) . . ?
N29 Cu3 O11 173.57(13) . . ?
O31 Cu3 N11 163.01(12) . . ?
N29 Cu3 N11 91.66(14) . . ?
O11 Cu3 N11 82.78(11) . . ?
O31 Cu3 Cu4 78.79(8) . . ?
N29 Cu3 Cu4 141.59(14) . . ?
O11 Cu3 Cu4 39.10(7) . . ?
N11 Cu3 Cu4 107.96(9) . . ?
O32 Cu4 O11 93.30(10) . . ?
O32 Cu4 N12 165.85(11) . . ?
O11 Cu4 N12 82.57(11) . . ?
O32 Cu4 N30 89.15(11) . . ?
O11 Cu4 N30 177.54(11) . . ?
N12 Cu4 N30 95.08(12) . . ?
O32 Cu4 Cu3 77.53(7) . . ?
O11 Cu4 Cu3 39.15(7) . . ?
N12 Cu4 Cu3 106.59(9) . . ?
N30 Cu4 Cu3 141.67(9) . . ?
C6 O1 Cu1 117.08(19) . . ?
C6 O1 Cu2 116.77(19) . . ?
Cu1 O1 Cu2 105.31(11) . . ?
C7 N1 C11 119.3(3) . . ?
C7 N1 Cu1 115.5(2) . . ?
C11 N1 Cu1 125.2(2) . . ?
C5 N2 C1 119.7(3) . . ?
C5 N2 Cu2 113.8(2) . . ?
C1 N2 Cu2 124.8(3) . . ?
C26 O11 Cu4 117.0(2) . . ?
C26 O11 Cu3 116.1(2) . . ?
Cu4 O11 Cu3 101.74(11) . . ?
C25 N11 C21 119.5(3) . . ?
C25 N11 Cu3 114.5(2) . . ?
C21 N11 Cu3 124.6(3) . . ?
C31 N12 C27 119.1(3) . . ?
C31 N12 Cu4 125.8(3) . . ?
C27 N12 Cu4 115.1(2) . . ?
C41 O21 Cu1 128.1(2) . . ?
C41 O22 Cu2 131.3(2) . . ?
C51 O31 Cu3 129.2(2) . . ?
C51 O32 Cu4 129.5(2) . . ?
N22 N21 Cu1 118.5(2) . . ?
N22 N21 Cu1 116.6(2) . 3_565 ?
Cu1 N21 Cu1 94.80(12) . 3_565 ?
N25 N24 Cu2 121.9(3) . . ?
N28 N29 Cu3 122.0(3) . . ?
N31 N30 Cu4 115.9(2) . . ?
N2 C1 C2 122.3(4) . . ?
N2 C1 H1 116(3) . . ?
C2 C1 H1 121(3) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 122(3) . . ?
C1 C2 H2 119(3) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 119(3) . . ?
C2 C3 H3 121(3) . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 123(3) . . ?
C5 C4 H4 118(3) . . ?
N2 C5 C4 120.8(3) . . ?
N2 C5 C6 115.3(3) . . ?
C4 C5 C6 123.9(3) . . ?
O1 C6 O2 112.3(3) . . ?
O1 C6 C5 110.0(3) . . ?
O2 C6 C5 104.0(3) . . ?
O1 C6 C7 109.2(3) . . ?
O2 C6 C7 109.8(3) . . ?
C5 C6 C7 111.5(3) . . ?
C6 O2 C12 115.0(3) . . ?
N1 C7 C8 121.3(3) . . ?
N1 C7 C6 115.3(3) . . ?
C8 C7 C6 123.2(3) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 121(3) . . ?
C7 C8 H8 120(3) . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 124(3) . . ?
C8 C9 H9 116(3) . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 H10 124(3) . . ?
C11 C10 H10 117(3) . . ?
N1 C11 C10 121.7(4) . . ?
N1 C11 H11 116(3) . . ?
C10 C11 H11 122(3) . . ?
O2 C12 H12A 115(3) . . ?
O2 C12 H12B 112(3) . . ?
H12A C12 H12B 109(5) . . ?
O2 C12 H12C 112(4) . . ?
H12A C12 H12C 103(5) . . ?
H12B C12 H12C 105(5) . . ?
N11 C21 C22 122.2(4) . . ?
N11 C21 H21 116(3) . . ?
C22 C21 H21 122(3) . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 H22 118(3) . . ?
C23 C22 H22 123(3) . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 125(3) . . ?
C24 C23 H23 115(3) . . ?
C23 C24 C25 118.7(4) . . ?
C23 C24 H24 125(3) . . ?
C25 C24 H24 117(3) . . ?
N11 C25 C24 121.0(3) . . ?
N11 C25 C26 115.1(3) . . ?
C24 C25 C26 123.8(3) . . ?
O11 C26 O12 112.3(3) . . ?
O11 C26 C25 109.7(3) . . ?
O12 C26 C25 103.3(3) . . ?
O11 C26 C27 109.4(3) . . ?
O12 C26 C27 108.8(3) . . ?
C25 C26 C27 113.2(3) . . ?
C26 O12 C32 116.0(3) . . ?
N12 C27 C28 121.1(3) . . ?
N12 C27 C26 114.9(3) . . ?
C28 C27 C26 123.7(3) . . ?
C27 C28 C29 118.4(4) . . ?
C27 C28 H28 122(3) . . ?
C29 C28 H28 120(3) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 121(3) . . ?
C28 C29 H29 118(3) . . ?
C29 C30 C31 118.3(4) . . ?
C29 C30 H30 121(3) . . ?
C31 C30 H30 121(3) . . ?
N12 C31 C30 122.4(4) . . ?
N12 C31 H31 115(3) . . ?
C30 C31 H31 123(3) . . ?
O12 C32 H32A 116(3) . . ?
O12 C32 H32B 118(4) . . ?
H32A C32 H32B 100(5) . . ?
O12 C32 H32C 106(5) . . ?
H32A C32 H32C 112(6) . . ?
H32B C32 H32C 105(6) . . ?
O21 C41 O22 125.4(3) . . ?
O21 C41 C42 117.0(3) . . ?
O22 C41 C42 117.5(3) . . ?
C47 C42 C43 119.2(3) . . ?
C47 C42 C41 120.5(3) . . ?
C43 C42 C41 120.3(3) . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 121(3) . . ?
C44 C43 H43 119(3) . . ?
C45 C44 C43 119.8(5) . . ?
C45 C44 H44 120(3) . . ?
C43 C44 H44 120(3) . . ?
C46 C45 C44 119.9(4) . . ?
C46 C45 H45 119(3) . . ?
C44 C45 H45 121(3) . . ?
C45 C46 C47 120.9(4) . . ?
C45 C46 H46 117(4) . . ?
C47 C46 H46 121(4) . . ?
C42 C47 C46 119.9(4) . . ?
C42 C47 H47 118(2) . . ?
C46 C47 H47 122(3) . . ?
O31 C51 O32 124.8(3) . . ?
O31 C51 C52 118.0(3) . . ?
O32 C51 C52 117.2(3) . . ?
C57 C52 C53 119.5(4) . . ?
C57 C52 C51 119.5(3) . . ?
C53 C52 C51 120.9(3) . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 H53 118(2) . . ?
C54 C53 H53 121(2) . . ?
C53 C54 C55 119.7(4) . . ?
C53 C54 H54 116(3) . . ?
C55 C54 H54 124(3) . . ?
C56 C55 C54 120.1(4) . . ?
C56 C55 H55 122(3) . . ?
C54 C55 H55 118(3) . . ?
C55 C56 C57 120.2(4) . . ?
C55 C56 H56 119(3) . . ?
C57 C56 H56 121(3) . . ?
C52 C57 C56 120.1(4) . . ?
C52 C57 H57 119(3) . . ?
C56 C57 H57 121(3) . . ?
N23 N22 N21 177.4(4) . . ?
N26 N25 N24 176.2(5) . . ?
N27 N28 N29 176.9(4) . . ?
N32 N31 N30 176.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O21 1.932(2) . ?
Cu1 O1 1.956(2) . ?
Cu1 N1 1.966(3) . ?
Cu1 N21 1.986(3) . ?
Cu1 N21 2.476(3) 3_565 ?
Cu2 N24 1.934(3) . ?
Cu2 O22 1.950(3) . ?
Cu2 O1 1.958(2) . ?
Cu2 N2 2.006(3) . ?
Cu3 O31 1.919(3) . ?
Cu3 N29 1.920(4) . ?
Cu3 O11 1.952(2) . ?
Cu3 N11 1.966(3) . ?
Cu3 Cu4 3.0263(16) . ?
Cu4 O32 1.941(3) . ?
Cu4 O11 1.949(2) . ?
Cu4 N12 1.962(3) . ?
Cu4 N30 1.989(3) . ?
O1 C6 1.393(4) . ?
N1 C7 1.338(4) . ?
N1 C11 1.350(4) . ?
N2 C5 1.331(5) . ?
N2 C1 1.340(5) . ?
O11 C26 1.397(4) . ?
N11 C25 1.336(4) . ?
N11 C21 1.340(5) . ?
N12 C31 1.343(5) . ?
N12 C27 1.347(4) . ?
O21 C41 1.260(4) . ?
O22 C41 1.261(4) . ?
O31 C51 1.254(4) . ?
O32 C51 1.267(4) . ?
N21 N22 1.212(4) . ?
N21 Cu1 2.476(3) 3_565 ?
N24 N25 1.161(5) . ?
N27 N28 1.141(5) . ?
N29 N28 1.195(5) . ?
N30 N31 1.215(4) . ?
C1 C2 1.379(6) . ?
C1 H1 0.86(4) . ?
C2 C3 1.377(6) . ?
C2 H2 0.99(4) . ?
C3 C4 1.373(6) . ?
C3 H3 1.00(5) . ?
C4 C5 1.396(5) . ?
C4 H4 0.93(4) . ?
C5 C6 1.533(5) . ?
C6 O2 1.407(4) . ?
C6 C7 1.536(5) . ?
O2 C12 1.438(5) . ?
C7 C8 1.378(5) . ?
C8 C9 1.374(6) . ?
C8 H8 0.92(4) . ?
C9 C10 1.370(6) . ?
C9 H9 1.01(5) . ?
C10 C11 1.379(5) . ?
C10 H10 0.96(4) . ?
C11 H11 0.95(4) . ?
C12 H12A 1.01(6) . ?
C12 H12B 0.91(5) . ?
C12 H12C 0.93(7) . ?
C21 C22 1.367(6) . ?
C21 H21 0.92(4) . ?
C22 C23 1.371(6) . ?
C22 H22 0.98(5) . ?
C23 C24 1.374(6) . ?
C23 H23 0.89(4) . ?
C24 C25 1.391(5) . ?
C24 H24 0.84(4) . ?
C25 C26 1.530(5) . ?
C26 O12 1.413(4) . ?
C26 C27 1.538(5) . ?
O12 C32 1.430(6) . ?
C27 C28 1.376(5) . ?
C28 C29 1.384(6) . ?
C28 H28 0.99(5) . ?
C29 C30 1.361(7) . ?
C29 H29 1.02(5) . ?
C30 C31 1.368(6) . ?
C30 H30 1.03(5) . ?
C31 H31 1.00(5) . ?
C32 H32A 1.05(6) . ?
C32 H32B 1.11(8) . ?
C32 H32C 0.84(7) . ?
C41 C42 1.498(5) . ?
C42 C47 1.376(5) . ?
C42 C43 1.377(6) . ?
C43 C44 1.391(6) . ?
C43 H43 0.97(5) . ?
C44 C45 1.376(7) . ?
C44 H44 0.97(6) . ?
C45 C46 1.347(7) . ?
C45 H45 1.03(6) . ?
C46 C47 1.387(6) . ?
C46 H46 0.80(5) . ?
C47 H47 0.90(4) . ?
C51 C52 1.495(5) . ?
C52 C57 1.375(5) . ?
C52 C53 1.378(5) . ?
C53 C54 1.383(6) . ?
C53 H53 0.97(4) . ?
C54 C55 1.384(7) . ?
C54 H54 0.93(5) . ?
C55 C56 1.360(7) . ?
C55 H55 1.01(5) . ?
C56 C57 1.389(6) . ?
C56 H56 0.91(5) . ?
C57 H57 0.94(5) . ?
N22 N23 1.135(5) . ?
N25 N26 1.147(6) . ?
N31 N32 1.141(5) . ?
