#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312250.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_4312250
loop_
_publ_author_name
'Banglin Chen'
'Frank R. Fronczek'
'Andrew W. Maverick'
_publ_section_title
;
 Porous Cu-Cd Mixed-Metal-Organic Frameworks Constructed from
 Cu(Pyac)2{Bis[3-(4-pyridyl)pentane-2,4-dionato]copper(II)}
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8209
_journal_page_last               8211
_journal_paper_doi               10.1021/ic048992n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'(Cd N2 O6)2 (C20 H20 Cu N2 O4)3 (C H4 O)3 (H2 O)2'
_chemical_formula_sum            'C63 H76 Cd2 Cu3 N10 O29'
_chemical_formula_weight         1848.73
_chemical_name_common
;
Cadmium nitrate-copper(II) pyridylacetylacetonate (2:3)
methanol solvate hydrate
;
_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                111.732(6)
_cell_angle_beta                 111.661(5)
_cell_angle_gamma                94.909(6)
_cell_formula_units_Z            1
_cell_length_a                   13.817(2)
_cell_length_b                   15.205(2)
_cell_length_c                   17.044(2)
_cell_measurement_temperature    230(2)
_cell_volume                     2987.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25883
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.6794
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             935
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         13583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1088P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                9393
_reflns_number_total             13583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048992nsi20040727_125901_1.cif
_cod_data_source_block           M'MOF_1_Cd(NO3)2-Cu(Pyac)2
_cod_database_code               4312250
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.733229(19) 0.471379(14) 0.396761(18) 0.05286(11) Uani 1 1 d . . .
Cu1 Cu 0.21350(3) 0.01378(3) 0.42899(4) 0.06568(15) Uani 1 1 d . . .
Cu2 Cu 1.0000 0.0000 0.0000 0.0780(2) Uani 1 2 d S . .
O1 O 0.19179(18) 0.10183(17) 0.3707(2) 0.0618(6) Uani 1 1 d . . .
O2 O 0.3657(2) 0.0612(3) 0.4827(3) 0.1086(13) Uani 1 1 d . . .
O3 O 0.2370(2) -0.0609(2) 0.5011(2) 0.0836(9) Uani 1 1 d . . .
O4 O 0.06102(19) -0.01755(17) 0.3952(2) 0.0649(7) Uani 1 1 d . . .
O5 O 0.9635(3) 0.00035(19) 0.0977(2) 0.0730(7) Uani 1 1 d . . .
O6 O 0.9981(3) 0.13407(19) 0.0335(2) 0.0770(8) Uani 1 1 d . . .
O7 O 0.7817(3) 0.5648(2) 0.5634(2) 0.0828(9) Uani 1 1 d . . .
O8 O 0.8678(3) 0.4563(2) 0.5288(2) 0.0873(8) Uani 1 1 d . . .
O9 O 0.9041(4) 0.5406(3) 0.6735(3) 0.1191(14) Uani 1 1 d . . .
O10 O 0.6029(3) 0.5675(2) 0.3725(3) 0.0953(10) Uani 1 1 d . . .
O11 O 0.6089(3) 0.4633(3) 0.2499(3) 0.0971(10) Uani 1 1 d . . .
O12 O 0.5013(5) 0.5569(5) 0.2334(5) 0.184(3) Uani 1 1 d . . .
O13 O 0.1913(4) -0.1169(3) 0.2917(4) 0.1234(14) Uani 1 1 d . . .
O14 O 0.2052(7) 0.0465(6) 0.0991(6) 0.109(2) Uani 0.50 1 d P . .
O15 O 0.2604(17) -0.4495(13) 0.2511(19) 0.291(12) Uani 0.50 1 d P . .
O16 O 0.207(2) -0.3421(15) 0.2899(18) 0.369(17) Uani 0.50 1 d P . .
N1 N 0.6018(2) 0.36441(19) 0.3952(2) 0.0583(7) Uani 1 1 d . . .
N2 N -0.1498(2) -0.39615(18) 0.4155(2) 0.0527(6) Uani 1 1 d . . .
N3 N 0.7951(2) 0.35356(18) 0.3079(2) 0.0523(6) Uani 1 1 d . . .
N4 N 0.8525(3) 0.5213(3) 0.5905(3) 0.0787(10) Uani 1 1 d . . .
N5 N 0.5696(4) 0.5304(4) 0.2849(4) 0.1055(14) Uani 1 1 d . . .
C1 C 0.2204(3) 0.2051(3) 0.3044(3) 0.0697(10) Uani 1 1 d . . .
H1A H 0.1453 0.1720 0.2619 0.105 Uiso 1 1 calc R . .
H1B H 0.2614 0.2035 0.2686 0.105 Uiso 1 1 calc R . .
H1C H 0.2264 0.2727 0.3432 0.105 Uiso 1 1 calc R . .
C2 C 0.2636(3) 0.1547(2) 0.3653(3) 0.0549(8) Uani 1 1 d . . .
C3 C 0.3759(3) 0.1676(2) 0.4126(3) 0.0608(9) Uani 1 1 d . . .
C4 C 0.4201(3) 0.1220(4) 0.4705(4) 0.0982(17) Uani 1 1 d . . .
C5 C 0.5395(4) 0.1402(6) 0.5208(6) 0.157(4) Uani 1 1 d . . .
H5A H 0.5560 0.1169 0.5689 0.236 Uiso 1 1 calc R . .
H5B H 0.5728 0.2099 0.5496 0.236 Uiso 1 1 calc R . .
H5C H 0.5670 0.1057 0.4766 0.236 Uiso 1 1 calc R . .
C6 C 0.4505(3) 0.2358(2) 0.4030(3) 0.0588(9) Uani 1 1 d . . .
C7 C 0.4926(3) 0.2045(3) 0.3389(3) 0.0739(11) Uani 1 1 d . . .
H7 H 0.4704 0.1381 0.2958 0.089 Uiso 1 1 calc R . .
C8 C 0.5672(3) 0.2697(3) 0.3369(3) 0.0721(11) Uani 1 1 d . . .
H8 H 0.5946 0.2458 0.2923 0.087 Uiso 1 1 calc R . .
C9 C 0.5638(4) 0.3949(3) 0.4586(4) 0.0878(15) Uani 1 1 d . . .
H9 H 0.5889 0.4613 0.5020 0.105 Uiso 1 1 calc R . .
C10 C 0.4886(4) 0.3337(3) 0.4641(4) 0.0876(15) Uani 1 1 d . . .
H10 H 0.4635 0.3594 0.5100 0.105 Uiso 1 1 calc R . .
C11 C 0.2124(4) -0.1808(4) 0.5523(4) 0.1043(19) Uani 1 1 d . . .
H11A H 0.2869 -0.1463 0.5960 0.156 Uiso 1 1 calc R . .
H11B H 0.2090 -0.2467 0.5115 0.156 Uiso 1 1 calc R . .
H11C H 0.1709 -0.1840 0.5867 0.156 Uiso 1 1 calc R . .
C12 C 0.1662(3) -0.1267(3) 0.4938(3) 0.0697(10) Uani 1 1 d . . .
C13 C 0.0548(3) -0.1474(2) 0.4406(3) 0.0586(8) Uani 1 1 d . . .
C14 C 0.0081(3) -0.0895(2) 0.3967(3) 0.0579(8) Uani 1 1 d . . .
C15 C -0.1121(3) -0.1075(3) 0.3493(3) 0.0759(11) Uani 1 1 d . . .
H15A H -0.1296 -0.0585 0.3263 0.114 Uiso 1 1 calc R . .
H15B H -0.1417 -0.1033 0.3937 0.114 Uiso 1 1 calc R . .
H15C H -0.1428 -0.1722 0.2971 0.114 Uiso 1 1 calc R . .
C16 C -0.0165(3) -0.2332(2) 0.4330(3) 0.0536(8) Uani 1 1 d . . .
C17 C -0.0796(3) -0.2226(2) 0.4810(2) 0.0534(7) Uani 1 1 d . . .
H17 H -0.0779 -0.1598 0.5215 0.064 Uiso 1 1 calc R . .
C18 C -0.1449(3) -0.3047(2) 0.4693(3) 0.0559(8) Uani 1 1 d . . .
H18 H -0.1887 -0.2955 0.5013 0.067 Uiso 1 1 calc R . .
C19 C -0.0867(3) -0.4069(3) 0.3700(3) 0.0689(10) Uani 1 1 d . . .
H19 H -0.0873 -0.4705 0.3320 0.083 Uiso 1 1 calc R . .
C20 C -0.0214(3) -0.3277(3) 0.3774(3) 0.0712(11) Uani 1 1 d . . .
H20 H 0.0207 -0.3384 0.3439 0.085 Uiso 1 1 calc R . .
C21 C 0.8962(5) 0.0371(3) 0.2103(4) 0.0852(14) Uani 1 1 d . . .
H21A H 0.8634 -0.0328 0.1804 0.128 Uiso 1 1 calc R . .
H21B H 0.8449 0.0725 0.2237 0.128 Uiso 1 1 calc R . .
H21C H 0.9594 0.0538 0.2682 0.128 Uiso 1 1 calc R . .
C22 C 0.9294(3) 0.0649(3) 0.1449(3) 0.0626(9) Uani 1 1 d . . .
C23 C 0.9226(3) 0.1552(2) 0.1424(2) 0.0557(8) Uani 1 1 d . . .
C24 C 0.9620(3) 0.1857(3) 0.0888(3) 0.0641(9) Uani 1 1 d . . .
C25 C 0.9663(5) 0.2872(3) 0.0959(4) 0.0943(16) Uani 1 1 d . . .
H25A H 1.0120 0.3021 0.0685 0.141 Uiso 1 1 calc R . .
H25B H 0.9955 0.3338 0.1613 0.141 Uiso 1 1 calc R . .
H25C H 0.8942 0.2916 0.0626 0.141 Uiso 1 1 calc R . .
C26 C 0.8782(3) 0.2233(2) 0.2004(2) 0.0542(8) Uani 1 1 d . . .
C27 C 0.9320(3) 0.2700(3) 0.2968(2) 0.0588(8) Uani 1 1 d . . .
H27 H 0.9980 0.2587 0.3282 0.071 Uiso 1 1 calc R . .
C28 C 0.8880(3) 0.3335(2) 0.3466(2) 0.0569(8) Uani 1 1 d . . .
H28 H 0.9262 0.3646 0.4123 0.068 Uiso 1 1 calc R . .
C29 C 0.7421(3) 0.3070(3) 0.2146(3) 0.0662(9) Uani 1 1 d . . .
H29 H 0.6755 0.3188 0.1850 0.079 Uiso 1 1 calc R . .
C30 C 0.7808(3) 0.2428(3) 0.1602(3) 0.0668(9) Uani 1 1 d . . .
H30 H 0.7406 0.2118 0.0947 0.080 Uiso 1 1 calc R . .
C31 C 0.0821(16) -0.1518(13) 0.1888(12) 0.309(10) Uani 1 1 d . . .
C32 C 0.2635(17) -0.0174(16) 0.1185(13) 0.218(11) Uani 0.50 1 d P . .
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'
Cd Cd -0.8075 1.2024 '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'
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'
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
N2 Cd1 N1 167.63(9) 1_665 . ?
N2 Cd1 N3 94.96(9) 1_665 . ?
N1 Cd1 N3 97.38(9) . . ?
N2 Cd1 O11 89.32(12) 1_665 . ?
N1 Cd1 O11 90.77(12) . . ?
N3 Cd1 O11 86.05(11) . . ?
N2 Cd1 O10 83.85(10) 1_665 . ?
N1 Cd1 O10 86.40(10) . . ?
N3 Cd1 O10 138.55(14) . . ?
O11 Cd1 O10 52.55(13) . . ?
N2 Cd1 O8 92.44(11) 1_665 . ?
N1 Cd1 O8 89.60(11) . . ?
N3 Cd1 O8 84.05(11) . . ?
O11 Cd1 O8 170.06(11) . . ?
O10 Cd1 O8 137.38(14) . . ?
N2 Cd1 O7 85.14(9) 1_665 . ?
N1 Cd1 O7 86.47(10) . . ?
N3 Cd1 O7 136.17(12) . . ?
O11 Cd1 O7 137.70(12) . . ?
O10 Cd1 O7 85.16(15) . . ?
O8 Cd1 O7 52.23(12) . . ?
O2 Cu1 O1 91.77(11) . . ?
O2 Cu1 O3 87.40(11) . . ?
O1 Cu1 O3 172.90(14) . . ?
O2 Cu1 O4 169.87(17) . . ?
O1 Cu1 O4 88.94(9) . . ?
O3 Cu1 O4 90.66(10) . . ?
O2 Cu1 O13 98.13(19) . . ?
O1 Cu1 O13 92.57(13) . . ?
O3 Cu1 O13 94.52(15) . . ?
O4 Cu1 O13 91.93(15) . . ?
O5 Cu2 O5 180.0(3) 2_755 . ?
O5 Cu2 O6 91.14(10) 2_755 2_755 ?
O5 Cu2 O6 88.86(10) . 2_755 ?
O5 Cu2 O6 88.86(10) 2_755 . ?
O5 Cu2 O6 91.14(10) . . ?
O6 Cu2 O6 180.0(2) 2_755 . ?
C2 O1 Cu1 126.9(2) . . ?
C4 O2 Cu1 128.4(3) . . ?
C12 O3 Cu1 126.4(3) . . ?
C14 O4 Cu1 126.2(2) . . ?
C22 O5 Cu2 127.1(2) . . ?
C24 O6 Cu2 127.4(2) . . ?
N4 O7 Cd1 94.8(2) . . ?
N4 O8 Cd1 95.8(3) . . ?
N5 O10 Cd1 94.7(3) . . ?
N5 O11 Cd1 95.9(3) . . ?
C31 O13 Cu1 122.2(6) . . ?
C9 N1 C8 116.9(3) . . ?
C9 N1 Cd1 120.2(2) . . ?
C8 N1 Cd1 122.7(2) . . ?
C18 N2 C19 116.6(2) . . ?
C18 N2 Cd1 121.18(19) . 1_445 ?
C19 N2 Cd1 122.2(2) . 1_445 ?
C28 N3 C29 116.4(3) . . ?
C28 N3 Cd1 122.0(2) . . ?
C29 N3 Cd1 121.5(2) . . ?
O9 N4 O8 120.3(5) . . ?
O9 N4 O7 122.5(4) . . ?
O8 N4 O7 117.2(4) . . ?
O12 N5 O11 120.0(6) . . ?
O12 N5 O10 123.3(5) . . ?
O11 N5 O10 116.7(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.6(3) . . ?
O1 C2 C1 114.5(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 C6 118.6(3) . . ?
C2 C3 C6 118.5(3) . . ?
O2 C4 C3 124.7(4) . . ?
O2 C4 C5 114.6(4) . . ?
C3 C4 C5 120.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C10 115.7(3) . . ?
C7 C6 C3 123.0(3) . . ?
C10 C6 C3 121.1(3) . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
N1 C8 C7 122.8(3) . . ?
N1 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
N1 C9 C10 123.1(4) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C6 C10 C9 120.6(4) . . ?
C6 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C13 125.2(3) . . ?
O3 C12 C11 113.7(3) . . ?
C13 C12 C11 121.0(3) . . ?
C12 C13 C14 122.5(3) . . ?
C12 C13 C16 118.1(3) . . ?
C14 C13 C16 119.4(3) . . ?
O4 C14 C13 124.8(3) . . ?
O4 C14 C15 114.4(3) . . ?
C13 C14 C15 120.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 116.4(3) . . ?
C20 C16 C13 121.0(3) . . ?
C17 C16 C13 122.6(3) . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N2 C18 C17 124.0(3) . . ?
N2 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N2 C19 C20 122.0(3) . . ?
N2 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C16 C20 C19 121.3(3) . . ?
C16 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 126.1(3) . . ?
O5 C22 C21 113.5(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 C26 120.3(3) . . ?
C24 C23 C26 118.6(3) . . ?
O6 C24 C23 125.5(3) . . ?
O6 C24 C25 114.3(3) . . ?
C23 C24 C25 120.2(3) . . ?
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 C30 116.5(3) . . ?
C27 C26 C23 121.9(3) . . ?
C30 C26 C23 121.6(3) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N3 C28 C27 124.3(3) . . ?
N3 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
N3 C29 C30 122.7(4) . . ?
N3 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C26 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C26 C30 H30 119.6 . . ?
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
Cd1 N2 2.314(2) 1_665 ?
Cd1 N1 2.318(2) . ?
Cd1 N3 2.333(3) . ?
Cd1 O11 2.406(4) . ?
Cd1 O10 2.429(3) . ?
Cd1 O8 2.437(3) . ?
Cd1 O7 2.445(3) . ?
Cu1 O2 1.900(3) . ?
Cu1 O1 1.924(2) . ?
Cu1 O3 1.927(3) . ?
Cu1 O4 1.931(2) . ?
Cu1 O13 2.332(5) . ?
Cu2 O5 1.908(2) 2_755 ?
Cu2 O5 1.908(2) . ?
Cu2 O6 1.908(2) 2_755 ?
Cu2 O6 1.908(2) . ?
O1 C2 1.274(3) . ?
O2 C4 1.265(4) . ?
O3 C12 1.273(4) . ?
O4 C14 1.277(3) . ?
O5 C22 1.268(4) . ?
O6 C24 1.273(4) . ?
O7 N4 1.270(5) . ?
O8 N4 1.248(5) . ?
O9 N4 1.228(5) . ?
O10 N5 1.259(6) . ?
O11 N5 1.255(6) . ?
O12 N5 1.241(7) . ?
O13 C31 1.690(17) . ?
O14 C32 1.37(2) . ?
N1 C9 1.321(5) . ?
N1 C8 1.327(4) . ?
N2 C18 1.332(4) . ?
N2 C19 1.349(4) . ?
N2 Cd1 2.314(2) 1_445 ?
N3 C28 1.329(5) . ?
N3 C29 1.336(5) . ?
C1 C2 1.494(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.415(5) . ?
C3 C4 1.401(6) . ?
C3 C6 1.494(4) . ?
C4 C5 1.495(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.374(5) . ?
C6 C10 1.375(5) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.519(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.402(5) . ?
C13 C14 1.406(5) . ?
C13 C16 1.500(4) . ?
C14 C15 1.503(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C20 1.377(5) . ?
C16 C17 1.382(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.523(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.399(5) . ?
C23 C24 1.407(4) . ?
C23 C26 1.492(4) . ?
C24 C25 1.498(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.379(5) . ?
C26 C30 1.381(5) . ?
C27 C28 1.376(5) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 C30 1.373(5) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O1 C2 9.6(3) . . . . ?
O3 Cu1 O1 C2 92.7(8) . . . . ?
O4 Cu1 O1 C2 179.5(3) . . . . ?
O13 Cu1 O1 C2 -88.6(3) . . . . ?
O1 Cu1 O2 C4 -5.5(6) . . . . ?
O3 Cu1 O2 C4 -178.5(6) . . . . ?
O4 Cu1 O2 C4 -99.4(8) . . . . ?
O13 Cu1 O2 C4 87.3(6) . . . . ?
O2 Cu1 O3 C12 -170.7(4) . . . . ?
O1 Cu1 O3 C12 106.0(8) . . . . ?
O4 Cu1 O3 C12 19.3(4) . . . . ?
O13 Cu1 O3 C12 -72.7(4) . . . . ?
O2 Cu1 O4 C14 -100.0(7) . . . . ?
O1 Cu1 O4 C14 165.9(3) . . . . ?
O3 Cu1 O4 C14 -21.2(3) . . . . ?
O13 Cu1 O4 C14 73.4(3) . . . . ?
O5 Cu2 O5 C22 -148(100) 2_755 . . . ?
O6 Cu2 O5 C22 -166.8(4) 2_755 . . . ?
O6 Cu2 O5 C22 13.2(4) . . . . ?
O5 Cu2 O6 C24 168.1(4) 2_755 . . . ?
O5 Cu2 O6 C24 -11.9(4) . . . . ?
O6 Cu2 O6 C24 179(100) 2_755 . . . ?
N2 Cd1 O7 N4 -97.1(2) 1_665 . . . ?
N1 Cd1 O7 N4 92.1(2) . . . . ?
N3 Cd1 O7 N4 -4.9(3) . . . . ?
O11 Cd1 O7 N4 179.3(2) . . . . ?
O10 Cd1 O7 N4 178.7(2) . . . . ?
O8 Cd1 O7 N4 -0.2(2) . . . . ?
N2 Cd1 O8 N4 82.1(2) 1_665 . . . ?
N1 Cd1 O8 N4 -85.7(2) . . . . ?
N3 Cd1 O8 N4 176.9(2) . . . . ?
O11 Cd1 O8 N4 -177.9(6) . . . . ?
O10 Cd1 O8 N4 -1.4(3) . . . . ?
O7 Cd1 O8 N4 0.2(2) . . . . ?
N2 Cd1 O10 N5 91.9(3) 1_665 . . . ?
N1 Cd1 O10 N5 -95.7(3) . . . . ?
N3 Cd1 O10 N5 1.4(4) . . . . ?
O11 Cd1 O10 N5 -2.0(3) . . . . ?
O8 Cd1 O10 N5 178.8(3) . . . . ?
O7 Cd1 O10 N5 177.5(3) . . . . ?
N2 Cd1 O11 N5 -80.8(3) 1_665 . . . ?
N1 Cd1 O11 N5 86.9(3) . . . . ?
N3 Cd1 O11 N5 -175.8(3) . . . . ?
O10 Cd1 O11 N5 2.0(3) . . . . ?
O8 Cd1 O11 N5 178.9(6) . . . . ?
O7 Cd1 O11 N5 1.2(4) . . . . ?
O2 Cu1 O13 C31 -145.3(8) . . . . ?
O1 Cu1 O13 C31 -53.1(8) . . . . ?
O3 Cu1 O13 C31 126.7(8) . . . . ?
O4 Cu1 O13 C31 35.9(8) . . . . ?
N2 Cd1 N1 C9 -23.2(7) 1_665 . . . ?
N3 Cd1 N1 C9 160.4(4) . . . . ?
O11 Cd1 N1 C9 -113.5(4) . . . . ?
O10 Cd1 N1 C9 -61.1(4) . . . . ?
O8 Cd1 N1 C9 76.4(4) . . . . ?
O7 Cd1 N1 C9 24.2(4) . . . . ?
N2 Cd1 N1 C8 162.1(5) 1_665 . . . ?
N3 Cd1 N1 C8 -14.3(3) . . . . ?
O11 Cd1 N1 C8 71.8(3) . . . . ?
O10 Cd1 N1 C8 124.2(3) . . . . ?
O8 Cd1 N1 C8 -98.3(3) . . . . ?
O7 Cd1 N1 C8 -150.5(3) . . . . ?
N2 Cd1 N3 C28 75.9(2) 1_665 . . . ?
N1 Cd1 N3 C28 -104.8(2) . . . . ?
O11 Cd1 N3 C28 164.9(3) . . . . ?
O10 Cd1 N3 C28 162.3(2) . . . . ?
O8 Cd1 N3 C28 -16.0(2) . . . . ?
O7 Cd1 N3 C28 -12.2(3) . . . . ?
N2 Cd1 N3 C29 -99.8(3) 1_665 . . . ?
N1 Cd1 N3 C29 79.4(3) . . . . ?
O11 Cd1 N3 C29 -10.8(3) . . . . ?
O10 Cd1 N3 C29 -13.5(3) . . . . ?
O8 Cd1 N3 C29 168.2(3) . . . . ?
O7 Cd1 N3 C29 172.0(2) . . . . ?
Cd1 O8 N4 O9 179.1(3) . . . . ?
Cd1 O8 N4 O7 -0.3(3) . . . . ?
Cd1 O7 N4 O9 -179.1(3) . . . . ?
Cd1 O7 N4 O8 0.3(3) . . . . ?
Cd1 O11 N5 O12 176.9(6) . . . . ?
Cd1 O11 N5 O10 -3.4(5) . . . . ?
Cd1 O10 N5 O12 -176.9(6) . . . . ?
Cd1 O10 N5 O11 3.4(5) . . . . ?
Cu1 O1 C2 C3 -8.7(5) . . . . ?
Cu1 O1 C2 C1 172.0(2) . . . . ?
O1 C2 C3 C4 0.7(7) . . . . ?
C1 C2 C3 C4 179.9(5) . . . . ?
O1 C2 C3 C6 -177.1(3) . . . . ?
C1 C2 C3 C6 2.1(5) . . . . ?
Cu1 O2 C4 C3 0.3(10) . . . . ?
Cu1 O2 C4 C5 -177.6(5) . . . . ?
C2 C3 C4 O2 3.9(9) . . . . ?
C6 C3 C4 O2 -178.3(5) . . . . ?
C2 C3 C4 C5 -178.4(6) . . . . ?
C6 C3 C4 C5 -0.6(9) . . . . ?
C4 C3 C6 C7 86.1(6) . . . . ?
C2 C3 C6 C7 -96.0(5) . . . . ?
C4 C3 C6 C10 -88.3(6) . . . . ?
C2 C3 C6 C10 89.6(5) . . . . ?
C10 C6 C7 C8 -0.9(7) . . . . ?
C3 C6 C7 C8 -175.6(4) . . . . ?
C9 N1 C8 C7 1.8(7) . . . . ?
Cd1 N1 C8 C7 176.7(3) . . . . ?
C6 C7 C8 N1 -0.3(7) . . . . ?
C8 N1 C9 C10 -2.1(7) . . . . ?
Cd1 N1 C9 C10 -177.1(4) . . . . ?
C7 C6 C10 C9 0.6(7) . . . . ?
C3 C6 C10 C9 175.4(5) . . . . ?
N1 C9 C10 C6 0.9(9) . . . . ?
Cu1 O3 C12 C13 -9.4(7) . . . . ?
Cu1 O3 C12 C11 173.0(4) . . . . ?
O3 C12 C13 C14 -6.9(7) . . . . ?
C11 C12 C13 C14 170.6(5) . . . . ?
O3 C12 C13 C16 174.7(4) . . . . ?
C11 C12 C13 C16 -7.8(7) . . . . ?
Cu1 O4 C14 C13 13.3(5) . . . . ?
Cu1 O4 C14 C15 -168.6(3) . . . . ?
C12 C13 C14 O4 4.8(6) . . . . ?
C16 C13 C14 O4 -176.9(3) . . . . ?
C12 C13 C14 C15 -173.2(4) . . . . ?
C16 C13 C14 C15 5.1(6) . . . . ?
C12 C13 C16 C20 -74.2(5) . . . . ?
C14 C13 C16 C20 107.4(4) . . . . ?
C12 C13 C16 C17 105.2(4) . . . . ?
C14 C13 C16 C17 -73.3(5) . . . . ?
C20 C16 C17 C18 -1.9(5) . . . . ?
C13 C16 C17 C18 178.7(3) . . . . ?
C19 N2 C18 C17 -0.5(6) . . . . ?
Cd1 N2 C18 C17 -177.9(3) 1_445 . . . ?
C16 C17 C18 N2 1.9(6) . . . . ?
C18 N2 C19 C20 -0.8(6) . . . . ?
Cd1 N2 C19 C20 176.5(3) 1_445 . . . ?
C17 C16 C20 C19 0.6(6) . . . . ?
C13 C16 C20 C19 -180.0(4) . . . . ?
N2 C19 C20 C16 0.7(7) . . . . ?
Cu2 O5 C22 C23 -7.6(6) . . . . ?
Cu2 O5 C22 C21 173.6(3) . . . . ?
O5 C22 C23 C24 -4.5(7) . . . . ?
C21 C22 C23 C24 174.2(4) . . . . ?
O5 C22 C23 C26 178.6(4) . . . . ?
C21 C22 C23 C26 -2.8(6) . . . . ?
Cu2 O6 C24 C23 4.9(7) . . . . ?
Cu2 O6 C24 C25 -176.5(3) . . . . ?
C22 C23 C24 O6 6.0(7) . . . . ?
C26 C23 C24 O6 -177.1(4) . . . . ?
C22 C23 C24 C25 -172.6(4) . . . . ?
C26 C23 C24 C25 4.4(6) . . . . ?
C22 C23 C26 C27 68.5(5) . . . . ?
C24 C23 C26 C27 -108.5(4) . . . . ?
C22 C23 C26 C30 -111.5(4) . . . . ?
C24 C23 C26 C30 71.5(5) . . . . ?
C30 C26 C27 C28 -1.1(5) . . . . ?
C23 C26 C27 C28 178.8(3) . . . . ?
C29 N3 C28 C27 0.9(5) . . . . ?
Cd1 N3 C28 C27 -175.0(3) . . . . ?
C26 C27 C28 N3 0.1(5) . . . . ?
C28 N3 C29 C30 -1.0(5) . . . . ?
Cd1 N3 C29 C30 175.0(3) . . . . ?
N3 C29 C30 C26 0.0(6) . . . . ?
C27 C26 C30 C29 1.1(6) . . . . ?
C23 C26 C30 C29 -178.9(3) . . . . ?
