#------------------------------------------------------------------------------
#$Date: 2021-05-21 10:38:35 +0300 (Fri, 21 May 2021) $
#$Revision: 265406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562767.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_1562767
loop_
_publ_author_name
'Li, Na'
'Guo, Hui-Lin'
'Hu, Huai-Ming'
'Song, Juan'
'Xu, Bing'
'Yang, Meng-Lin'
'Dong, Fa-Xin'
'Xue, Gang-Lin'
_publ_section_title
;
 Hydrothermal syntheses, crystal structures and luminescence properties of
 zinc(II) and cadmium(II) coordination polymers based on bifunctional
 3,2′:6′,3′′-terpyridine-4′-carboxylic
 acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              416
_journal_page_last               423
_journal_paper_doi               10.1016/j.jssc.2012.10.028
_journal_volume                  198
_journal_year                    2013
_chemical_formula_sum            'C50 H32 Cd4 N6 O19'
_chemical_formula_weight         1470.42
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                98.179(2)
_cell_angle_beta                 95.983(2)
_cell_angle_gamma                94.619(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6819(12)
_cell_length_b                   10.3291(12)
_cell_length_c                   12.1986(15)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     1195.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6066
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0299
_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)+(0.0434P)²+1.4151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                3871
_reflns_number_total             4185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-416.cif
_cod_data_source_block           nw0933
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562767
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 0.52831(3) 0.85775(3) 0.79864(2) 0.02036(10) Uani 1 1 d . . .
Cd2 Cd 0.84925(3) 1.06787(3) 0.89250(2) 0.02176(10) Uani 1 1 d U . .
N1 N 0.4452(4) 0.7825(3) 0.6100(3) 0.0279(8) Uani 1 1 d . . .
N2 N 0.1763(4) 0.4515(3) 0.5645(3) 0.0241(7) Uani 1 1 d . . .
N3 N -0.1037(3) 0.2369(3) 0.7925(3) 0.0233(7) Uani 1 1 d . . .
O1 O 0.6885(3) 0.9178(3) 0.9548(3) 0.0368(8) Uani 1 1 d . . .
O2 O 0.8971(3) 0.9086(3) 1.0362(3) 0.0388(8) Uani 1 1 d . . .
O3 O 0.5758(3) 0.9641(3) 1.1738(3) 0.0359(7) Uani 1 1 d . . .
O4 O 0.3754(3) 0.8366(3) 1.1219(3) 0.0353(7) Uani 1 1 d . . .
O5 O 0.4392(3) 0.3725(3) 1.1855(2) 0.0264(6) Uani 1 1 d . . .
O6 O 0.6300(3) 0.2856(3) 1.1409(2) 0.0265(6) Uani 1 1 d . . .
O7 O 0.2653(3) 0.0867(3) 0.2721(3) 0.0418(8) Uani 1 1 d . . .
O8 O 0.0412(4) 0.0928(4) 0.2396(3) 0.0511(9) Uani 1 1 d . . .
C1 C 0.3636(4) 0.6688(4) 0.5904(3) 0.0264(9) Uani 1 1 d . . .
H1 H 0.3188 0.6435 0.6489 0.032 Uiso 1 1 calc R . .
C2 C 0.3414(4) 0.5864(4) 0.4892(3) 0.0224(8) Uani 1 1 d . . .
C3 C 0.4059(5) 0.6270(5) 0.4018(4) 0.0361(11) Uani 1 1 d . . .
H3 H 0.3964 0.5738 0.3327 0.043 Uiso 1 1 calc R . .
C4 C 0.4841(6) 0.7470(5) 0.4187(4) 0.0432(13) Uani 1 1 d . . .
H4 H 0.5235 0.7779 0.3598 0.052 Uiso 1 1 calc R . .
C5 C 0.5035(5) 0.8210(4) 0.5233(4) 0.0341(10) Uani 1 1 d . . .
H5 H 0.5591 0.9006 0.5343 0.041 Uiso 1 1 calc R . .
C6 C 0.2537(4) 0.4600(4) 0.4807(3) 0.0214(8) Uani 1 1 d . . .
C7 C 0.2524(4) 0.3573(4) 0.3939(3) 0.0233(9) Uani 1 1 d . . .
H7 H 0.3108 0.3635 0.3386 0.028 Uiso 1 1 calc R . .
C8 C 0.1620(4) 0.2447(4) 0.3911(3) 0.0242(9) Uani 1 1 d . . .
C9 C 0.0798(4) 0.2368(4) 0.4762(3) 0.0265(9) Uani 1 1 d . . .
H9 H 0.0171 0.1634 0.4752 0.032 Uiso 1 1 calc R . .
C10 C 0.0928(4) 0.3411(4) 0.5634(3) 0.0237(9) Uani 1 1 d . . .
C11 C -0.0305(4) 0.2330(4) 0.7045(3) 0.0253(9) Uani 1 1 d . . .
H11 H -0.0062 0.1523 0.6721 0.030 Uiso 1 1 calc R . .
C12 C 0.0103(4) 0.3446(4) 0.6602(3) 0.0235(9) Uani 1 1 d . . .
C13 C -0.0248(4) 0.4648(4) 0.7106(3) 0.0260(9) Uani 1 1 d . . .
H13 H 0.0048 0.5420 0.6855 0.031 Uiso 1 1 calc R . .
C14 C -0.1042(5) 0.4684(4) 0.7987(4) 0.0288(9) Uani 1 1 d . . .
H14 H -0.1320 0.5475 0.8314 0.035 Uiso 1 1 calc R . .
C15 C -0.1411(4) 0.3538(4) 0.8368(3) 0.0252(9) Uani 1 1 d . . .
H15 H -0.1945 0.3569 0.8961 0.030 Uiso 1 1 calc R . .
C16 C 0.1546(5) 0.1347(4) 0.2939(3) 0.0260(9) Uani 1 1 d . . .
C17 C 0.7719(4) 0.8677(4) 1.0198(3) 0.0197(8) Uani 1 1 d . . .
C18 C 0.7174(4) 0.7510(3) 1.0673(3) 0.0170(8) Uani 1 1 d . . .
C19 C 0.5882(4) 0.7399(3) 1.1088(3) 0.0165(7) Uani 1 1 d . . .
C20 C 0.5043(4) 0.8554(4) 1.1347(3) 0.0214(8) Uani 1 1 d . . .
C21 C 0.5381(4) 0.6197(4) 1.1348(3) 0.0176(8) Uani 1 1 d . . .
H21 H 0.4507 0.6113 1.1597 0.021 Uiso 1 1 calc R . .
C22 C 0.6147(4) 0.5117(4) 1.1247(3) 0.0183(8) Uani 1 1 d . . .
C23 C 0.7463(4) 0.5247(4) 1.0881(3) 0.0199(8) Uani 1 1 d . . .
H23 H 0.8007 0.4543 1.0835 0.024 Uiso 1 1 calc R . .
C24 C 0.7954(4) 0.6432(4) 1.0586(3) 0.0202(8) Uani 1 1 d . . .
H24 H 0.8822 0.6510 1.0325 0.024 Uiso 1 1 calc R . .
C25 C 0.5564(4) 0.3822(4) 1.1515(3) 0.0194(8) Uani 1 1 d . . .
O9 O 0.8701(4) 1.2074(3) 1.0608(3) 0.0306(7) Uani 1 1 d . . .
H9A H 0.909(5) 1.178(5) 1.112(4) 0.037 Uiso 1 1 d . . .
H9B H 0.805(6) 1.216(5) 1.080(4) 0.037 Uiso 1 1 d . . .
O10 O 0.1947(7) -0.0033(7) 0.6459(6) 0.0468(17) Uani 0.50 1 d PU . .
H10B H 0.2243 0.0182 0.7207 0.09(2) Uiso 1 1 d 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'
Cd Cd -0.8075 1.2024 '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
O3 Cd1 O6 99.43(11) 2_677 2_667
O3 Cd1 O1 93.93(12) 2_677 .
O6 Cd1 O1 102.11(11) 2_667 .
O3 Cd1 O7 106.86(12) 2_677 2_666
O6 Cd1 O7 153.70(11) 2_667 2_666
O1 Cd1 O7 75.90(12) . 2_666
O3 Cd1 N1 100.26(12) 2_677 .
O6 Cd1 N1 92.26(11) 2_667 .
O1 Cd1 N1 157.89(13) . .
O7 Cd1 N1 83.75(12) 2_666 .
O3 Cd1 O5 154.17(11) 2_677 2_667
O6 Cd1 O5 55.14(9) 2_667 2_667
O1 Cd1 O5 88.03(10) . 2_667
O7 Cd1 O5 98.61(10) 2_666 2_667
N1 Cd1 O5 86.52(11) . 2_667
O3 Cd1 C25 127.10(12) 2_677 2_667
O6 Cd1 C25 27.78(11) 2_667 2_667
O1 Cd1 C25 95.66(10) . 2_667
O7 Cd1 C25 125.95(12) 2_666 2_667
N1 Cd1 C25 89.25(11) . 2_667
O5 Cd1 C25 27.35(10) 2_667 2_667
N3 Cd2 O9 93.29(12) 1_665 .
N3 Cd2 O1 150.53(11) 1_665 .
O9 Cd2 O1 91.75(12) . .
N3 Cd2 O4 78.18(11) 1_665 2_677
O9 Cd2 O4 79.10(12) . 2_677
O1 Cd2 O4 74.32(11) . 2_677
N3 Cd2 O7 94.55(12) 1_665 2_666
O9 Cd2 O7 158.34(11) . 2_666
O1 Cd2 O7 71.85(11) . 2_666
O4 Cd2 O7 82.80(11) 2_677 2_666
N3 Cd2 O2 87.78(11) 1_665 2_777
O9 Cd2 O2 74.47(12) . 2_777
O1 Cd2 O2 121.49(10) . 2_777
O4 Cd2 O2 149.21(11) 2_677 2_777
O7 Cd2 O2 125.96(11) 2_666 2_777
N3 Cd2 O8 92.10(12) 1_665 2_666
O9 Cd2 O8 148.23(12) . 2_666
O1 Cd2 O8 98.70(12) . 2_666
O4 Cd2 O8 132.60(11) 2_677 2_666
O7 Cd2 O8 51.49(11) 2_666 2_666
O2 Cd2 O8 74.49(11) 2_777 2_666
N3 Cd2 O2 157.42(11) 1_665 .
O9 Cd2 O2 77.74(11) . .
O1 Cd2 O2 51.57(10) . .
O4 Cd2 O2 119.44(10) 2_677 .
O7 Cd2 O2 101.32(11) 2_666 .
O2 Cd2 O2 69.92(11) 2_777 .
O8 Cd2 O2 85.46(12) 2_666 .
C1 N1 C5 117.1(4) . .
C1 N1 Cd1 115.4(3) . .
C5 N1 Cd1 124.5(3) . .
C6 N2 C10 118.9(3) . .
C15 N3 C11 118.0(3) . .
C15 N3 Cd2 114.7(2) . 1_445
C11 N3 Cd2 126.9(3) . 1_445
C17 O1 Cd1 140.5(3) . .
C17 O1 Cd2 99.2(2) . .
Cd1 O1 Cd2 101.82(11) . .
C17 O2 Cd2 161.1(3) . 2_777
C17 O2 Cd2 88.7(2) . .
Cd2 O2 Cd2 110.08(10) 2_777 .
C20 O3 Cd1 119.6(3) . 2_677
C20 O4 Cd2 147.7(3) . 2_677
C25 O5 Cd1 88.1(2) . 2_667
C25 O6 Cd1 95.0(2) . 2_667
C16 O7 Cd1 140.0(3) . 2_666
C16 O7 Cd2 94.1(3) . 2_666
Cd1 O7 Cd2 98.03(11) 2_666 2_666
C16 O8 Cd2 92.7(3) . 2_666
N1 C1 C2 124.5(4) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C1 C2 C3 117.2(4) . .
C1 C2 C6 118.8(3) . .
C3 C2 C6 124.0(4) . .
C4 C3 C2 119.2(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 122.4(4) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
N2 C6 C7 122.0(4) . .
N2 C6 C2 114.8(3) . .
C7 C6 C2 123.2(3) . .
C6 C7 C8 118.8(4) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C9 C8 C7 119.3(4) . .
C9 C8 C16 121.5(4) . .
C7 C8 C16 119.2(3) . .
C8 C9 C10 118.4(4) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
N2 C10 C9 122.4(4) . .
N2 C10 C12 113.8(3) . .
C9 C10 C12 123.7(4) . .
N3 C11 C12 122.7(4) . .
N3 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C12 C13 118.0(4) . .
C11 C12 C10 122.9(4) . .
C13 C12 C10 119.1(4) . .
C14 C13 C12 119.4(4) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C15 C14 C13 118.9(4) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
N3 C15 C14 123.0(4) . .
N3 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
O8 C16 O7 121.7(4) . .
O8 C16 C8 120.0(4) . .
O7 C16 C8 118.3(4) . .
O2 C17 O1 120.4(4) . .
O2 C17 C18 121.4(3) . .
O1 C17 C18 118.0(3) . .
C24 C18 C19 119.2(3) . .
C24 C18 C17 116.6(3) . .
C19 C18 C17 123.9(3) . .
C21 C19 C18 119.0(3) . .
C21 C19 C20 117.7(3) . .
C18 C19 C20 123.1(3) . .
O4 C20 O3 125.8(4) . .
O4 C20 C19 118.9(3) . .
O3 C20 C19 115.3(3) . .
C22 C21 C19 121.8(3) . .
C22 C21 H21 119.1 . .
C19 C21 H21 119.1 . .
C21 C22 C23 119.0(3) . .
C21 C22 C25 120.5(3) . .
C23 C22 C25 120.5(3) . .
C24 C23 C22 119.6(3) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C18 121.3(3) . .
C23 C24 H24 119.4 . .
C18 C24 H24 119.4 . .
O5 C25 O6 121.8(3) . .
O5 C25 C22 119.7(3) . .
O6 C25 C22 118.5(3) . .
O5 C25 Cd1 64.5(2) . 2_667
O6 C25 Cd1 57.22(19) . 2_667
C22 C25 Cd1 175.5(3) . 2_667
Cd2 O9 H9A 114(4) . .
Cd2 O9 H9B 112(5) . .
H9A O9 H9B 101(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.170(3) 2_677
Cd1 O6 2.295(3) 2_667
Cd1 O1 2.305(3) .
Cd1 O7 2.320(3) 2_666
Cd1 N1 2.356(3) .
Cd1 O5 2.456(3) 2_667
Cd1 C25 2.719(4) 2_667
Cd2 N3 2.310(3) 1_665
Cd2 O9 2.315(3) .
Cd2 O1 2.365(3) .
Cd2 O4 2.460(3) 2_677
Cd2 O7 2.480(3) 2_666
Cd2 O2 2.499(3) 2_777
Cd2 O8 2.521(3) 2_666
Cd2 O2 2.601(3) .
N1 C1 1.339(5) .
N1 C5 1.343(6) .
N2 C6 1.338(5) .
N2 C10 1.341(5) .
N3 C15 1.344(5) .
N3 C11 1.344(5) .
N3 Cd2 2.310(3) 1_445
O1 C17 1.265(5) .
O2 C17 1.237(5) .
O2 Cd2 2.499(3) 2_777
O3 C20 1.273(5) .
O3 Cd1 2.170(3) 2_677
O4 C20 1.238(5) .
O4 Cd2 2.460(3) 2_677
O5 C25 1.250(5) .
O5 Cd1 2.456(3) 2_667
O6 C25 1.272(5) .
O6 Cd1 2.295(3) 2_667
O7 C16 1.254(5) .
O7 Cd1 2.320(3) 2_666
O7 Cd2 2.480(3) 2_666
O8 C16 1.234(5) .
O8 Cd2 2.521(3) 2_666
C1 C2 1.383(5) .
C1 H1 0.9300 .
C2 C3 1.388(6) .
C2 C6 1.483(5) .
C3 C4 1.376(6) .
C3 H3 0.9300 .
C4 C5 1.378(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.386(5) .
C7 C8 1.392(6) .
C7 H7 0.9300 .
C8 C9 1.380(6) .
C8 C16 1.513(5) .
C9 C10 1.390(6) .
C9 H9 0.9300 .
C10 C12 1.491(5) .
C11 C12 1.388(5) .
C11 H11 0.9300 .
C12 C13 1.389(6) .
C13 C14 1.382(6) .
C13 H13 0.9300 .
C14 C15 1.366(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C18 1.492(5) .
C18 C24 1.392(5) .
C18 C19 1.400(5) .
C19 C21 1.387(5) .
C19 C20 1.512(5) .
C21 C22 1.387(5) .
C21 H21 0.9300 .
C22 C23 1.396(5) .
C22 C25 1.502(5) .
C23 C24 1.386(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 Cd1 2.719(4) 2_667
O9 H9A 0.80(5) .
O9 H9B 0.70(5) .
O10 H10B 0.9179 .
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
O3 Cd1 N1 C1 -114.7(3) 2_677 . . .
O6 Cd1 N1 C1 -14.7(3) 2_667 . . .
O1 Cd1 N1 C1 116.2(4) . . . .
O7 Cd1 N1 C1 139.2(3) 2_666 . . .
O5 Cd1 N1 C1 40.1(3) 2_667 . . .
C25 Cd1 N1 C1 12.9(3) 2_667 . . .
O3 Cd1 N1 C5 85.7(4) 2_677 . . .
O6 Cd1 N1 C5 -174.3(3) 2_667 . . .
O1 Cd1 N1 C5 -43.4(5) . . . .
O7 Cd1 N1 C5 -20.4(3) 2_666 . . .
O5 Cd1 N1 C5 -119.4(3) 2_667 . . .
C25 Cd1 N1 C5 -146.7(3) 2_667 . . .
O3 Cd1 O1 C17 160.6(4) 2_677 . . .
O6 Cd1 O1 C17 60.1(5) 2_667 . . .
O7 Cd1 O1 C17 -93.0(5) 2_666 . . .
N1 Cd1 O1 C17 -69.3(5) . . . .
O5 Cd1 O1 C17 6.4(4) 2_667 . . .
C25 Cd1 O1 C17 32.7(5) 2_667 . . .
O3 Cd1 O1 Cd2 -78.66(14) 2_677 . . .
O6 Cd1 O1 Cd2 -179.19(10) 2_667 . . .
O7 Cd1 O1 Cd2 27.75(12) 2_666 . . .
N1 Cd1 O1 Cd2 51.4(3) . . . .
O5 Cd1 O1 Cd2 127.14(12) 2_667 . . .
C25 Cd1 O1 Cd2 153.44(13) 2_667 . . .
N3 Cd2 O1 C17 -174.3(2) 1_665 . . .
O9 Cd2 O1 C17 -74.5(3) . . . .
O4 Cd2 O1 C17 -152.6(3) 2_677 . . .
O7 Cd2 O1 C17 119.9(3) 2_666 . . .
O2 Cd2 O1 C17 -1.7(3) 2_777 . . .
O8 Cd2 O1 C17 75.4(3) 2_666 . . .
O2 Cd2 O1 C17 -1.7(2) . . . .
N3 Cd2 O1 Cd1 39.4(3) 1_665 . . .
O9 Cd2 O1 Cd1 139.19(13) . . . .
O4 Cd2 O1 Cd1 61.03(13) 2_677 . . .
O7 Cd2 O1 Cd1 -26.40(12) 2_666 . . .
O2 Cd2 O1 Cd1 -147.99(11) 2_777 . . .
O8 Cd2 O1 Cd1 -70.91(14) 2_666 . . .
O2 Cd2 O1 Cd1 -147.98(19) . . . .
N3 Cd2 O2 C17 172.3(3) 1_665 . . .
O9 Cd2 O2 C17 103.9(2) . . . .
O1 Cd2 O2 C17 1.7(2) . . . .
O4 Cd2 O2 C17 34.1(3) 2_677 . . .
O7 Cd2 O2 C17 -54.0(2) 2_666 . . .
O2 Cd2 O2 C17 -178.3(3) 2_777 . . .
O8 Cd2 O2 C17 -103.2(2) 2_666 . . .
N3 Cd2 O2 Cd2 -9.4(4) 1_665 . . 2_777
O9 Cd2 O2 Cd2 -77.74(14) . . . 2_777
O1 Cd2 O2 Cd2 -180.0(2) . . . 2_777
O4 Cd2 O2 Cd2 -147.57(12) 2_677 . . 2_777
O7 Cd2 O2 Cd2 124.37(13) 2_666 . . 2_777
O2 Cd2 O2 Cd2 0.0 2_777 . . 2_777
O8 Cd2 O2 Cd2 75.13(14) 2_666 . . 2_777
C5 N1 C1 C2 3.3(6) . . . .
Cd1 N1 C1 C2 -157.8(3) . . . .
N1 C1 C2 C3 -1.7(7) . . . .
N1 C1 C2 C6 177.1(4) . . . .
C1 C2 C3 C4 -1.9(7) . . . .
C6 C2 C3 C4 179.4(4) . . . .
C2 C3 C4 C5 3.7(8) . . . .
C1 N1 C5 C4 -1.4(7) . . . .
Cd1 N1 C5 C4 157.9(4) . . . .
C3 C4 C5 N1 -2.1(8) . . . .
C10 N2 C6 C7 -1.3(6) . . . .
C10 N2 C6 C2 179.5(3) . . . .
C1 C2 C6 N2 15.6(6) . . . .
C3 C2 C6 N2 -165.7(4) . . . .
C1 C2 C6 C7 -163.6(4) . . . .
C3 C2 C6 C7 15.1(7) . . . .
N2 C6 C7 C8 3.5(6) . . . .
C2 C6 C7 C8 -177.4(4) . . . .
C6 C7 C8 C9 -2.0(6) . . . .
C6 C7 C8 C16 177.0(4) . . . .
C7 C8 C9 C10 -1.5(6) . . . .
C16 C8 C9 C10 179.5(4) . . . .
C6 N2 C10 C9 -2.4(6) . . . .
C6 N2 C10 C12 -179.0(3) . . . .
C8 C9 C10 N2 3.8(6) . . . .
C8 C9 C10 C12 -179.9(4) . . . .
C15 N3 C11 C12 1.6(6) . . . .
Cd2 N3 C11 C12 -170.0(3) 1_445 . . .
N3 C11 C12 C13 1.0(6) . . . .
N3 C11 C12 C10 179.3(4) . . . .
N2 C10 C12 C11 -149.9(4) . . . .
C9 C10 C12 C11 33.6(6) . . . .
N2 C10 C12 C13 28.4(5) . . . .
C9 C10 C12 C13 -148.2(4) . . . .
C11 C12 C13 C14 -3.2(6) . . . .
C10 C12 C13 C14 178.4(4) . . . .
C12 C13 C14 C15 2.8(6) . . . .
C11 N3 C15 C14 -2.2(6) . . . .
Cd2 N3 C15 C14 170.5(3) 1_445 . . .
C13 C14 C15 N3 0.0(7) . . . .
Cd2 O8 C16 O7 -3.3(4) 2_666 . . .
Cd2 O8 C16 C8 178.2(3) 2_666 . . .
Cd1 O7 C16 O8 111.0(5) 2_666 . . .
Cd2 O7 C16 O8 3.3(4) 2_666 . . .
Cd1 O7 C16 C8 -70.5(6) 2_666 . . .
Cd2 O7 C16 C8 -178.1(3) 2_666 . . .
C9 C8 C16 O8 53.2(6) . . . .
C7 C8 C16 O8 -125.8(5) . . . .
C9 C8 C16 O7 -125.4(4) . . . .
C7 C8 C16 O7 55.6(5) . . . .
Cd2 O2 C17 O1 -178.0(7) 2_777 . . .
Cd2 O2 C17 O1 -2.8(4) . . . .
Cd2 O2 C17 C18 -3.7(11) 2_777 . . .
Cd2 O2 C17 C18 171.5(3) . . . .
Cd1 O1 C17 O2 124.7(4) . . . .
Cd2 O1 C17 O2 3.2(4) . . . .
Cd1 O1 C17 C18 -49.8(6) . . . .
Cd2 O1 C17 C18 -171.3(3) . . . .
O2 C17 C18 C24 -44.1(5) . . . .
O1 C17 C18 C24 130.3(4) . . . .
O2 C17 C18 C19 142.4(4) . . . .
O1 C17 C18 C19 -43.2(5) . . . .
C24 C18 C19 C21 -3.3(5) . . . .
C17 C18 C19 C21 170.0(3) . . . .
C24 C18 C19 C20 172.2(3) . . . .
C17 C18 C19 C20 -14.5(6) . . . .
Cd2 O4 C20 O3 17.9(8) 2_677 . . .
Cd2 O4 C20 C19 -165.9(4) 2_677 . . .
Cd1 O3 C20 O4 -9.1(5) 2_677 . . .
Cd1 O3 C20 C19 174.6(2) 2_677 . . .
C21 C19 C20 O4 -36.8(5) . . . .
C18 C19 C20 O4 147.7(4) . . . .
C21 C19 C20 O3 139.8(4) . . . .
C18 C19 C20 O3 -35.8(5) . . . .
C18 C19 C21 C22 2.4(6) . . . .
C20 C19 C21 C22 -173.3(3) . . . .
C19 C21 C22 C23 0.5(6) . . . .
C19 C21 C22 C25 -178.9(3) . . . .
C21 C22 C23 C24 -2.5(6) . . . .
C25 C22 C23 C24 176.9(3) . . . .
C22 C23 C24 C18 1.6(6) . . . .
C19 C18 C24 C23 1.3(6) . . . .
C17 C18 C24 C23 -172.5(3) . . . .
Cd1 O5 C25 O6 0.2(4) 2_667 . . .
Cd1 O5 C25 C22 -178.3(3) 2_667 . . .
Cd1 O6 C25 O5 -0.2(4) 2_667 . . .
Cd1 O6 C25 C22 178.3(3) 2_667 . . .
C21 C22 C25 O5 -1.6(6) . . . .
C23 C22 C25 O5 179.1(4) . . . .
C21 C22 C25 O6 179.9(3) . . . .
C23 C22 C25 O6 0.6(5) . . . .
C21 C22 C25 Cd1 -162(3) . . . 2_667
C23 C22 C25 Cd1 19(3) . . . 2_667
