#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505919.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_4505919
loop_
_publ_author_name
'Kan, Wei-Qiu'
'Liu, Bo'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A Series of Highly Connected Metal--Organic Frameworks Based on
 Triangular Ligands and d10Metals: Syntheses, Structures,
 Photoluminescence, and Photocatalysis
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2288
_journal_paper_doi               10.1021/cg2015644
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C47 H31 Cd3 N8 Na O15, (H2 O)'
_chemical_formula_sum            'C47 H33 Cd3 N8 Na O16'
_chemical_formula_weight         1326.00
_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                91.537(5)
_cell_angle_beta                 100.822(5)
_cell_angle_gamma                106.832(5)
_cell_formula_units_Z            2
_cell_length_a                   9.978(5)
_cell_length_b                   15.705(5)
_cell_length_c                   16.400(5)
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1940
_cell_measurement_theta_min      2.7688
_cell_volume                     2407.1(16)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15213
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8600
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0403P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                5828
_reflns_number_total             8600
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg2015644_si_002.cif
_cod_data_source_block           compound-2
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4505919
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
Cd1 Cd -0.22507(5) 0.03419(3) 0.39927(3) 0.03899(17) Uani 1 1 d .
Cd2 Cd -0.17026(5) 0.20752(3) 0.27579(3) 0.03453(16) Uani 1 1 d .
Cd3 Cd 0.70621(6) 0.02166(3) 0.13221(3) 0.03833(17) Uani 1 1 d .
Na1 Na -0.5392(3) -0.0465(2) 0.25840(19) 0.0513(8) Uani 1 1 d .
C1 C 0.0765(9) 0.6080(5) 0.8069(6) 0.058(2) Uani 1 1 d .
H1 H 0.0691 0.6483 0.8471 0.069 Uiso 1 1 calc R
C2 C 0.0462(9) 0.5206(5) 0.8219(5) 0.054(2) Uani 1 1 d .
H2 H 0.0189 0.5026 0.8714 0.064 Uiso 1 1 calc R
C3 C 0.0557(7) 0.4586(5) 0.7643(4) 0.0392(18) Uani 1 1 d .
C4 C 0.0993(9) 0.4901(5) 0.6926(5) 0.054(2) Uani 1 1 d .
H4 H 0.1091 0.4514 0.6517 0.065 Uiso 1 1 calc R
C5 C 0.1282(9) 0.5811(5) 0.6832(5) 0.053(2) Uani 1 1 d .
H5 H 0.1578 0.6016 0.6349 0.064 Uiso 1 1 calc R
C6 C 0.0245(7) 0.3635(5) 0.7792(4) 0.0367(18) Uani 1 1 d .
C7 C 0.0091(7) 0.1427(4) 0.7360(4) 0.0358(17) Uani 1 1 d .
H7A H 0.1026 0.1483 0.7240 0.043 Uiso 1 1 calc R
H7B H -0.0100 0.0971 0.7746 0.043 Uiso 1 1 calc R
C8 C -0.0788(7) 0.1086(4) 0.5836(5) 0.0365(18) Uani 1 1 d .
H8 H 0.0096 0.1219 0.5682 0.044 Uiso 1 1 calc R
C9 C -0.2969(7) 0.0704(5) 0.5825(5) 0.0346(17) Uani 1 1 d .
H9 H -0.3953 0.0503 0.5625 0.042 Uiso 1 1 calc R
C10 C -0.0462(7) 0.2465(4) 0.8382(4) 0.0359(17) Uani 1 1 d .
C11 C -0.1113(7) 0.1838(5) 0.8956(4) 0.0362(17) Uani 1 1 d .
C12 C -0.0660(9) 0.1134(5) 0.9264(5) 0.053(2) Uani 1 1 d .
H12 H 0.0101 0.1000 0.9096 0.064 Uiso 1 1 calc R
C13 C -0.1353(9) 0.0634(5) 0.9827(5) 0.050(2) Uani 1 1 d .
H13 H -0.1065 0.0148 1.0011 0.060 Uiso 1 1 calc R
C14 C -0.2864(9) 0.1470(6) 0.9815(5) 0.055(2) Uani 1 1 d .
H14 H -0.3624 0.1583 1.0003 0.066 Uiso 1 1 calc R
C15 C -0.2275(9) 0.1995(6) 0.9237(5) 0.053(2) Uani 1 1 d .
H15 H -0.2640 0.2447 0.9035 0.063 Uiso 1 1 calc R
C16 C -0.3590(7) -0.1449(4) 0.3886(4) 0.0328(17) Uani 1 1 d .
C17 C -0.4365(6) -0.2432(4) 0.3880(4) 0.0324(16) Uani 1 1 d .
C18 C -0.5829(7) -0.2693(5) 0.3861(5) 0.0526(13) Uani 1 1 d U
H18 H -0.6320 -0.2272 0.3856 0.063 Uiso 1 1 calc R
C19 C -0.6542(8) -0.3598(5) 0.3850(6) 0.0529(12) Uani 1 1 d U
H19 H -0.7523 -0.3779 0.3829 0.063 Uiso 1 1 calc R
C20 C -0.5845(7) -0.4225(5) 0.3869(6) 0.0523(12) Uani 1 1 d U
C21 C -0.4383(7) -0.3954(5) 0.3898(5) 0.0527(13) Uani 1 1 d U
H21 H -0.3891 -0.4375 0.3906 0.063 Uiso 1 1 calc R
C22 C -0.3656(8) -0.3051(5) 0.3915(6) 0.054(2) Uani 1 1 d .
H22 H -0.2672 -0.2870 0.3950 0.065 Uiso 1 1 calc R
C23 C -0.6662(9) -0.5197(5) 0.3891(7) 0.0674(13) Uani 1 1 d U
H23A H -0.6973 -0.5292 0.4416 0.081 Uiso 1 1 calc R
H23B H -0.7499 -0.5375 0.3442 0.081 Uiso 1 1 calc R
C24 C -0.6207(9) -0.6600(5) 0.3820(7) 0.0666(13) Uani 1 1 d U
C25 C -0.7553(7) -0.7087(4) 0.3901(5) 0.042(2) Uani 1 1 d .
H25 H -0.8244 -0.6805 0.3936 0.051 Uiso 1 1 calc R
C26 C -0.7874(7) -0.8010(4) 0.3928(4) 0.0309(16) Uani 1 1 d .
C27 C -0.6872(6) -0.8437(4) 0.3841(4) 0.0313(16) Uani 1 1 d .
H27 H -0.7101 -0.9054 0.3841 0.038 Uiso 1 1 calc R
C28 C -0.5498(7) -0.7928(4) 0.3750(4) 0.0310(16) Uani 1 1 d .
C29 C -0.5198(8) -0.7024(5) 0.3748(5) 0.051(2) Uani 1 1 d U
H29 H -0.4289 -0.6685 0.3697 0.062 Uiso 1 1 calc R
C30 C -0.9352(7) -0.8527(4) 0.4011(4) 0.0306(16) Uani 1 1 d .
C31 C -0.4356(7) -0.8340(5) 0.3626(4) 0.0351(17) Uani 1 1 d .
C32 C 0.0438(8) 0.1513(5) 0.1768(5) 0.0481(11) Uani 1 1 d U
C33 C 0.5237(7) 0.1260(5) 0.1483(4) 0.0352(17) Uani 1 1 d .
C34 C 0.4198(7) 0.1801(4) 0.1488(4) 0.0302(16) Uani 1 1 d .
C35 C 0.4693(7) 0.2713(4) 0.1398(4) 0.0345(17) Uani 1 1 d .
H35 H 0.5623 0.2976 0.1330 0.041 Uiso 1 1 calc R
C36 C 0.3774(7) 0.3212(4) 0.1412(5) 0.0401(19) Uani 1 1 d .
C37 C 0.2393(7) 0.2812(5) 0.1526(5) 0.0375(18) Uani 1 1 d .
H37 H 0.1780 0.3157 0.1542 0.045 Uiso 1 1 calc R
C38 C 0.1922(7) 0.1909(5) 0.1615(4) 0.0345(17) Uani 1 1 d .
C39 C 0.2847(7) 0.1405(4) 0.1580(4) 0.0326(17) Uani 1 1 d .
H39 H 0.2535 0.0792 0.1620 0.039 Uiso 1 1 calc R
C40 C 0.5526(7) 0.4578(5) 0.1258(6) 0.051(2) Uani 1 1 d .
H40A H 0.5747 0.4358 0.0756 0.061 Uiso 1 1 calc R
H40B H 0.6191 0.4483 0.1734 0.061 Uiso 1 1 calc R
C41 C 0.5669(8) 0.5560(5) 0.1237(5) 0.044(2) Uani 1 1 d .
C42 C 0.4907(9) 0.5941(6) 0.1690(5) 0.056(2) Uani 1 1 d .
H42 H 0.4260 0.5586 0.1975 0.067 Uiso 1 1 calc R
C43 C 0.5117(8) 0.6845(5) 0.1712(5) 0.053(2) Uani 1 1 d .
H43 H 0.4610 0.7096 0.2018 0.063 Uiso 1 1 calc R
C44 C 0.6062(8) 0.7392(5) 0.1291(5) 0.0435(19) Uani 1 1 d .
C45 C 0.6787(8) 0.7004(5) 0.0829(5) 0.044(2) Uani 1 1 d .
H45 H 0.7416 0.7355 0.0532 0.053 Uiso 1 1 calc R
C46 C 0.6580(7) 0.6094(5) 0.0806(5) 0.047(2) Uani 1 1 d .
H46 H 0.7073 0.5840 0.0491 0.057 Uiso 1 1 calc R
C47 C 0.6295(9) 0.8386(5) 0.1338(5) 0.046(2) Uani 1 1 d .
N1 N 0.1165(6) 0.6393(4) 0.7372(4) 0.0416(16) Uani 1 1 d .
N2 N -0.0360(6) 0.3317(4) 0.8444(4) 0.0426(16) Uani 1 1 d .
N3 N 0.0532(6) 0.3031(4) 0.7344(4) 0.0373(15) Uani 1 1 d .
N4 N 0.0095(6) 0.2270(4) 0.7743(3) 0.0326(14) Uani 1 1 d .
N5 N -0.0970(5) 0.1162(4) 0.6605(3) 0.0304(13) Uani 1 1 d .
N6 N -0.2409(6) 0.0917(4) 0.6613(4) 0.0390(16) Uani 1 1 d .
N7 N -0.2026(5) 0.0795(4) 0.5318(3) 0.0332(14) Uani 1 1 d .
N8 N -0.2395(6) 0.0808(4) 1.0115(4) 0.0414(16) Uani 1 1 d .
O1 O -0.4265(5) -0.0907(3) 0.3826(3) 0.0450(13) Uani 1 1 d .
O2 O -0.2267(5) -0.1214(3) 0.3942(3) 0.0502(14) Uani 1 1 d .
O3 O -0.5734(6) -0.5694(3) 0.3800(4) 0.0680(12) Uani 1 1 d U
O4 O -1.0265(5) -0.8092(3) 0.4008(3) 0.0396(12) Uani 1 1 d .
O5 O -0.9681(5) -0.9339(3) 0.4065(3) 0.0417(13) Uani 1 1 d .
O6 O -0.4572(5) -0.9160(3) 0.3606(4) 0.0528(15) Uani 1 1 d .
O7 O -0.3179(5) -0.7782(3) 0.3574(3) 0.0509(15) Uani 1 1 d .
O8 O -0.2200(5) 0.0531(3) 0.2684(3) 0.0430(13) Uani 1 1 d .
H8A H -0.1627 0.0532 0.2366 0.064 Uiso 1 1 d R
O9 O -0.0212(5) 0.2056(3) 0.1909(3) 0.0490(10) Uani 1 1 d U
O10 O -0.0061(5) 0.0678(3) 0.1744(3) 0.0502(11) Uani 1 1 d U
O11 O 0.4784(5) 0.0424(3) 0.1424(3) 0.0439(13) Uani 1 1 d .
O12 O 0.6539(4) 0.1681(3) 0.1519(3) 0.0397(12) Uani 1 1 d .
O13 O 0.4097(5) 0.4111(3) 0.1314(4) 0.0560(16) Uani 1 1 d .
O14 O 0.5553(6) 0.8706(4) 0.1722(4) 0.0684(18) Uani 1 1 d .
O15 O 0.7265(6) 0.8861(3) 0.1006(4) 0.0613(17) Uani 1 1 d .
O1W O -1.0615(13) -0.6777(6) 0.5160(6) 0.162(5) Uani 1 1 d .
H1A H -1.0170 -0.7098 0.4968 0.242 Uiso 1 1 d R
H1B H -1.1437 -0.6894 0.4845 0.242 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'
Na Na 0.0362 0.0249 '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
O8 Cd1 N7 154.70(19) . .
O8 Cd1 O1 99.21(17) . .
N7 Cd1 O1 100.55(17) . .
O8 Cd1 O2 97.10(19) . .
N7 Cd1 O2 107.3(2) . .
O1 Cd1 O2 53.77(16) . .
O8 Cd1 O5 80.78(17) . 1_665
N7 Cd1 O5 94.80(18) . 1_665
O1 Cd1 O5 137.93(17) . 1_665
O2 Cd1 O5 84.32(15) . 1_665
O8 Cd1 O6 82.11(18) . 1_565
N7 Cd1 O6 89.7(2) . 1_565
O1 Cd1 O6 70.48(17) . 1_565
O2 Cd1 O6 123.50(15) . 1_565
O5 Cd1 O6 148.96(15) 1_665 1_565
O8 Cd1 C16 100.33(19) . .
N7 Cd1 C16 104.42(19) . .
O1 Cd1 C16 26.56(18) . .
O2 Cd1 C16 27.25(18) . .
O5 Cd1 C16 111.56(19) 1_665 .
O6 Cd1 C16 96.86(19) 1_565 .
O8 Cd1 Na1 62.63(13) . .
N7 Cd1 Na1 125.65(14) . .
O1 Cd1 Na1 43.78(14) . .
O2 Cd1 Na1 83.75(13) . .
O5 Cd1 Na1 139.55(13) 1_665 .
O6 Cd1 Na1 45.74(13) 1_565 .
C16 Cd1 Na1 62.74(17) . .
O8 Cd1 Cd2 42.34(13) . .
N7 Cd1 Cd2 112.40(14) . .
O1 Cd1 Cd2 127.17(14) . .
O2 Cd1 Cd2 138.32(13) . .
O5 Cd1 Cd2 80.30(11) 1_665 .
O6 Cd1 Cd2 69.64(11) 1_565 .
C16 Cd1 Cd2 140.29(15) . .
Na1 Cd1 Cd2 83.42(5) . .
O7 Cd2 O9 174.83(19) 1_565 .
O7 Cd2 N1 88.07(19) 1_565 2_566
O9 Cd2 N1 86.88(19) . 2_566
O7 Cd2 O8 98.88(17) 1_565 .
O9 Cd2 O8 86.06(17) . .
N1 Cd2 O8 171.51(19) 2_566 .
O7 Cd2 O4 83.70(19) 1_565 1_665
O9 Cd2 O4 98.77(18) . 1_665
N1 Cd2 O4 106.41(19) 2_566 1_665
O8 Cd2 O4 79.37(17) . 1_665
O7 Cd2 O12 95.57(18) 1_565 1_455
O9 Cd2 O12 83.74(18) . 1_455
N1 Cd2 O12 94.4(2) 2_566 1_455
O8 Cd2 O12 80.19(17) . 1_455
O4 Cd2 O12 159.17(16) 1_665 1_455
O7 Cd2 Cd1 70.23(14) 1_565 .
O9 Cd2 Cd1 114.85(14) . .
N1 Cd2 Cd1 149.19(15) 2_566 .
O8 Cd2 Cd1 39.21(12) . .
O4 Cd2 Cd1 51.23(10) 1_665 .
O12 Cd2 Cd1 108.90(11) 1_455 .
O7 Cd2 Cd3 115.99(12) 1_565 1_455
O9 Cd2 Cd3 67.13(13) . 1_455
N1 Cd2 Cd3 133.23(16) 2_566 1_455
O8 Cd2 Cd3 38.89(12) . 1_455
O4 Cd2 Cd3 115.20(12) 1_665 1_455
O12 Cd2 Cd3 46.73(12) 1_455 1_455
Cd1 Cd2 Cd3 77.17(3) . 1_455
O8 Cd3 O15 107.7(2) 1_655 1_545
O8 Cd3 N8 138.78(18) 1_655 1_654
O15 Cd3 N8 95.9(2) 1_545 1_654
O8 Cd3 O11 89.75(18) 1_655 .
O15 Cd3 O11 121.81(18) 1_545 .
N8 Cd3 O11 106.1(2) 1_654 .
O8 Cd3 O12 78.75(17) 1_655 .
O15 Cd3 O12 172.25(19) 1_545 .
N8 Cd3 O12 81.29(19) 1_654 .
O11 Cd3 O12 52.87(14) . .
O8 Cd3 O14 84.18(18) 1_655 1_545
O15 Cd3 O14 53.77(19) 1_545 1_545
N8 Cd3 O14 136.3(2) 1_654 1_545
O11 Cd3 O14 74.58(18) . 1_545
O12 Cd3 O14 124.19(17) . 1_545
O8 Cd3 C47 96.7(2) 1_655 1_545
O15 Cd3 C47 26.9(2) 1_545 1_545
N8 Cd3 C47 117.4(2) 1_654 1_545
O11 Cd3 C47 98.3(2) . 1_545
O12 Cd3 C47 150.5(2) . 1_545
O14 Cd3 C47 26.9(2) 1_545 1_545
O8 Cd3 Na1 61.47(12) 1_655 1_655
O15 Cd3 Na1 97.04(15) 1_545 1_655
N8 Cd3 Na1 149.20(17) 1_654 1_655
O11 Cd3 Na1 43.85(13) . 1_655
O12 Cd3 Na1 82.18(11) . 1_655
O14 Cd3 Na1 43.67(15) 1_545 1_655
C47 Cd3 Na1 70.4(2) 1_545 1_655
O8 Cd3 Cd2 41.32(13) 1_655 1_655
O15 Cd3 Cd2 144.87(16) 1_545 1_655
N8 Cd3 Cd2 102.74(15) 1_654 1_655
O11 Cd3 Cd2 81.24(11) . 1_655
O12 Cd3 Cd2 42.78(11) . 1_655
O14 Cd3 Cd2 120.07(15) 1_545 1_655
C47 Cd3 Cd2 137.88(17) 1_545 1_655
Na1 Cd3 Cd2 81.89(5) 1_655 1_655
O1 Na1 O14 93.2(2) . 1_445
O1 Na1 O11 149.1(2) . 1_455
O14 Na1 O11 79.0(2) 1_445 1_455
O1 Na1 O6 73.3(2) . 1_565
O14 Na1 O6 139.7(2) 1_445 1_565
O11 Na1 O6 93.3(2) 1_455 1_565
O1 Na1 N6 79.8(2) . 2_456
O14 Na1 N6 133.5(2) 1_445 2_456
O11 Na1 N6 126.8(2) 1_455 2_456
O6 Na1 N6 82.41(18) 1_565 2_456
O1 Na1 Cd1 43.18(11) . .
O14 Na1 Cd1 94.02(18) 1_445 .
O11 Na1 Cd1 107.03(14) 1_455 .
O6 Na1 Cd1 50.15(14) 1_565 .
N6 Na1 Cd1 109.78(17) 2_456 .
O1 Na1 Cd3 109.03(15) . 1_455
O14 Na1 Cd3 48.56(14) 1_445 1_455
O11 Na1 Cd3 44.52(12) 1_455 1_455
O6 Na1 Cd3 99.28(13) 1_565 1_455
N6 Na1 Cd3 171.10(19) 2_456 1_455
Cd1 Na1 Cd3 77.52(7) . 1_455
N1 C1 C2 123.5(8) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 120.4(7) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 116.8(7) . .
C2 C3 C6 121.5(6) . .
C4 C3 C6 121.6(7) . .
C3 C4 C5 118.4(7) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N1 C5 C4 124.6(7) . .
N1 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
N3 C6 N2 114.2(6) . .
N3 C6 C3 125.0(6) . .
N2 C6 C3 120.8(7) . .
N5 C7 N4 111.2(6) . .
N5 C7 H7A 109.4 . .
N4 C7 H7A 109.4 . .
N5 C7 H7B 109.4 . .
N4 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N7 C8 N5 110.4(6) . .
N7 C8 H8 124.8 . .
N5 C8 H8 124.8 . .
N6 C9 N7 115.4(6) . .
N6 C9 H9 122.3 . .
N7 C9 H9 122.3 . .
N2 C10 N4 110.6(6) . .
N2 C10 C11 122.6(6) . .
N4 C10 C11 126.9(6) . .
C12 C11 C15 117.1(6) . .
C12 C11 C10 126.5(7) . .
C15 C11 C10 116.4(7) . .
C13 C12 C11 119.1(7) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
N8 C13 C12 123.6(8) . .
N8 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
N8 C14 C15 122.8(8) . .
N8 C14 H14 118.6 . .
C15 C14 H14 118.6 . .
C14 C15 C11 119.1(8) . .
C14 C15 H15 120.5 . .
C11 C15 H15 120.5 . .
O1 C16 O2 121.8(6) . .
O1 C16 C17 119.9(6) . .
O2 C16 C17 118.4(6) . .
O1 C16 Cd1 58.5(3) . .
O2 C16 Cd1 63.4(3) . .
C17 C16 Cd1 176.1(5) . .
C22 C17 C18 120.0(6) . .
C22 C17 C16 121.3(6) . .
C18 C17 C16 118.7(6) . .
C19 C18 C17 118.6(7) . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
C20 C19 C18 121.8(7) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C19 C20 C21 119.0(6) . .
C19 C20 C23 119.6(6) . .
C21 C20 C23 121.4(7) . .
C20 C21 C22 119.8(7) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C17 C22 C21 120.8(6) . .
C17 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
O3 C23 C20 107.1(6) . .
O3 C23 H23A 110.3 . .
C20 C23 H23A 110.3 . .
O3 C23 H23B 110.3 . .
C20 C23 H23B 110.3 . .
H23A C23 H23B 108.6 . .
O3 C24 C25 125.7(8) . .
O3 C24 C29 114.2(6) . .
C25 C24 C29 120.2(7) . .
C24 C25 C26 119.2(7) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C27 C26 C25 120.6(6) . .
C27 C26 C30 121.1(6) . .
C25 C26 C30 118.2(6) . .
C26 C27 C28 119.4(6) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C29 C28 C27 118.9(6) . .
C29 C28 C31 118.1(6) . .
C27 C28 C31 123.0(6) . .
C28 C29 C24 121.7(6) . .
C28 C29 H29 119.2 . .
C24 C29 H29 119.2 . .
O5 C30 O4 121.6(5) . .
O5 C30 C26 121.0(6) . .
O4 C30 C26 117.4(6) . .
O6 C31 O7 124.3(7) . .
O6 C31 C28 121.2(5) . .
O7 C31 C28 114.4(6) . .
O9 C32 O10 124.9(6) . .
O9 C32 C38 116.2(6) . .
O10 C32 C38 118.9(7) . .
O11 C33 O12 122.4(7) . .
O11 C33 C34 119.7(6) . .
O12 C33 C34 117.9(6) . .
C39 C34 C35 121.7(7) . .
C39 C34 C33 120.6(6) . .
C35 C34 C33 117.7(5) . .
C36 C35 C34 118.4(5) . .
C36 C35 H35 120.8 . .
C34 C35 H35 120.8 . .
C35 C36 O13 125.1(6) . .
C35 C36 C37 120.2(6) . .
O13 C36 C37 114.8(6) . .
C38 C37 C36 120.7(7) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C37 C38 C39 118.9(5) . .
C37 C38 C32 118.8(7) . .
C39 C38 C32 122.4(6) . .
C34 C39 C38 120.2(6) . .
C34 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
O13 C40 C41 108.6(6) . .
O13 C40 H40A 110.0 . .
C41 C40 H40A 110.0 . .
O13 C40 H40B 110.0 . .
C41 C40 H40B 110.0 . .
H40A C40 H40B 108.4 . .
C46 C41 C42 119.0(7) . .
C46 C41 C40 121.0(7) . .
C42 C41 C40 120.0(7) . .
C43 C42 C41 119.5(7) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 121.8(8) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C43 C44 C45 118.1(7) . .
C43 C44 C47 120.9(7) . .
C45 C44 C47 121.0(7) . .
C46 C45 C44 120.2(7) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C41 C46 C45 121.3(8) . .
C41 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
O14 C47 O15 123.0(7) . .
O14 C47 C44 119.0(7) . .
O15 C47 C44 117.9(8) . .
O14 C47 Cd3 69.3(4) . 1_565
O15 C47 Cd3 53.8(4) . 1_565
C44 C47 Cd3 171.7(6) . 1_565
C5 N1 C1 116.3(6) . .
C5 N1 Cd2 125.0(5) . 2_566
C1 N1 Cd2 118.6(5) . 2_566
C10 N2 C6 103.5(6) . .
C6 N3 N4 103.0(5) . .
C10 N4 N3 108.7(6) . .
C10 N4 C7 131.8(5) . .
N3 N4 C7 118.7(5) . .
C8 N5 N6 109.8(6) . .
C8 N5 C7 128.7(5) . .
N6 N5 C7 121.4(5) . .
C9 N6 N5 101.4(5) . .
C9 N6 Na1 106.1(4) . 2_456
N5 N6 Na1 151.8(5) . 2_456
C8 N7 C9 102.9(6) . .
C8 N7 Cd1 123.0(4) . .
C9 N7 Cd1 133.0(5) . .
C13 N8 C14 118.2(6) . .
C13 N8 Cd3 118.5(5) . 1_456
C14 N8 Cd3 121.4(5) . 1_456
C16 O1 Cd1 94.9(4) . .
C16 O1 Na1 126.8(5) . .
Cd1 O1 Na1 93.04(18) . .
C16 O2 Cd1 89.3(4) . .
C24 O3 C23 118.8(6) . .
C30 O4 Cd2 120.6(4) . 1_445
C30 O5 Cd1 99.7(4) . 1_445
C31 O6 Na1 139.2(5) . 1_545
C31 O6 Cd1 114.7(4) . 1_545
Na1 O6 Cd1 84.11(17) 1_545 1_545
C31 O7 Cd2 127.3(5) . 1_545
Cd3 O8 Cd1 155.6(2) 1_455 .
Cd3 O8 Cd2 99.78(19) 1_455 .
Cd1 O8 Cd2 98.44(19) . .
Cd3 O8 H8A 58.0 1_455 .
Cd1 O8 H8A 136.8 . .
Cd2 O8 H8A 93.1 . .
C32 O9 Cd2 132.6(5) . .
C33 O11 Na1 124.5(5) . 1_655
C33 O11 Cd3 94.9(4) . .
Na1 O11 Cd3 91.63(19) 1_655 .
C33 O12 Cd2 124.5(4) . 1_655
C33 O12 Cd3 89.7(4) . .
Cd2 O12 Cd3 90.49(17) 1_655 .
C36 O13 C40 117.8(6) . .
C47 O14 Na1 168.0(5) . 1_665
C47 O14 Cd3 83.8(5) . 1_565
Na1 O14 Cd3 87.8(2) 1_665 1_565
C47 O15 Cd3 99.3(5) . 1_565
H1A O1W H1B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.182(5) .
Cd1 N7 2.219(6) .
Cd1 O1 2.333(4) .
Cd1 O2 2.439(5) .
Cd1 O5 2.445(4) 1_665
Cd1 O6 2.628(5) 1_565
Cd1 C16 2.726(6) .
Cd1 Na1 3.405(3) .
Cd1 Cd2 3.4146(11) .
Cd2 O7 2.220(5) 1_565
Cd2 O9 2.225(5) .
Cd2 N1 2.333(6) 2_566
Cd2 O8 2.325(5) .
Cd2 O4 2.340(5) 1_665
Cd2 O12 2.357(5) 1_455
Cd2 Cd3 3.4701(11) 1_455
Cd3 O8 2.211(5) 1_655
Cd3 O15 2.253(6) 1_545
Cd3 N8 2.299(6) 1_654
Cd3 O11 2.423(5) .
Cd3 O12 2.527(5) .
Cd3 O14 2.591(6) 1_545
Cd3 C47 2.755(8) 1_545
Cd3 Na1 3.454(3) 1_655
Cd3 Cd2 3.4701(11) 1_655
Na1 O1 2.359(6) .
Na1 O14 2.387(7) 1_445
Na1 O11 2.394(6) 1_455
Na1 O6 2.451(6) 1_565
Na1 N6 2.699(6) 2_456
Na1 Cd3 3.454(3) 1_455
C1 N1 1.339(9) .
C1 C2 1.357(11) .
C1 H1 0.9300 .
C2 C3 1.374(10) .
C2 H2 0.9300 .
C3 C4 1.384(10) .
C3 C6 1.471(10) .
C4 C5 1.393(10) .
C4 H4 0.9300 .
C5 N1 1.301(9) .
C5 H5 0.9300 .
C6 N3 1.311(9) .
C6 N2 1.361(8) .
C7 N5 1.433(9) .
C7 N4 1.449(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N7 1.310(9) .
C8 N5 1.315(8) .
C8 H8 0.9300 .
C9 N6 1.301(9) .
C9 N7 1.349(8) .
C9 H9 0.9300 .
C10 N2 1.311(9) .
C10 N4 1.341(8) .
C10 C11 1.480(9) .
C11 C12 1.383(10) .
C11 C15 1.407(10) .
C12 C13 1.382(9) .
C12 H12 0.9300 .
C13 N8 1.311(9) .
C13 H13 0.9300 .
C14 N8 1.329(10) .
C14 C15 1.376(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O1 1.224(8) .
C16 O2 1.249(7) .
C16 C17 1.513(8) .
C17 C22 1.355(10) .
C17 C18 1.393(9) .
C18 C19 1.391(9) .
C18 H18 0.9300 .
C19 C20 1.358(11) .
C19 H19 0.9300 .
C20 C21 1.388(9) .
C20 C23 1.512(9) .
C21 C22 1.390(9) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O3 1.398(10) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O3 1.368(9) .
C24 C25 1.372(9) .
C24 C29 1.378(11) .
C25 C26 1.395(9) .
C25 H25 0.9300 .
C26 C27 1.381(9) .
C26 C30 1.497(8) .
C27 C28 1.409(8) .
C27 H27 0.9300 .
C28 C29 1.364(10) .
C28 C31 1.505(10) .
C29 H29 0.9300 .
C30 O5 1.231(7) .
C30 O4 1.286(8) .
C31 O6 1.241(8) .
C31 O7 1.265(7) .
C32 O9 1.253(9) .
C32 O10 1.258(9) .
C32 C38 1.503(8) .
C33 O11 1.253(8) .
C33 O12 1.264(7) .
C33 C34 1.520(10) .
C34 C39 1.350(8) .
C34 C35 1.396(9) .
C35 C36 1.370(10) .
C35 H35 0.9300 .
C36 O13 1.375(8) .
C36 C37 1.389(8) .
C37 C38 1.380(9) .
C37 H37 0.9300 .
C38 C39 1.387(10) .
C39 H39 0.9300 .
C40 O13 1.424(7) .
C40 C41 1.510(10) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C46 1.364(9) .
C41 C42 1.393(11) .
C42 C43 1.371(11) .
C42 H42 0.9300 .
C43 C44 1.382(10) .
C43 H43 0.9300 .
C44 C45 1.381(11) .
C44 C47 1.508(11) .
C45 C46 1.382(10) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 O14 1.254(10) .
C47 O15 1.262(9) .
C47 Cd3 2.755(8) 1_565
N1 Cd2 2.333(6) 2_566
N3 N4 1.375(7) .
N5 N6 1.377(7) .
N6 Na1 2.699(6) 2_456
N8 Cd3 2.299(6) 1_456
O4 Cd2 2.340(5) 1_445
O5 Cd1 2.445(4) 1_445
O6 Na1 2.451(6) 1_545
O6 Cd1 2.628(5) 1_545
O7 Cd2 2.220(5) 1_545
O8 Cd3 2.211(5) 1_455
O8 H8A 0.8437 .
O11 Na1 2.394(6) 1_655
O12 Cd2 2.357(5) 1_655
O14 Na1 2.387(7) 1_665
O14 Cd3 2.591(6) 1_565
O15 Cd3 2.253(6) 1_565
O1W H1A 0.8500 .
O1W H1B 0.8500 .
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_4
O8 Cd1 Cd2 O7 134.4(2) . 1_565
N7 Cd1 Cd2 O7 -47.4(2) . 1_565
O1 Cd1 Cd2 O7 76.7(2) . 1_565
O2 Cd1 Cd2 O7 151.4(2) . 1_565
O5 Cd1 Cd2 O7 -138.67(18) 1_665 1_565
O6 Cd1 Cd2 O7 33.46(19) 1_565 1_565
C16 Cd1 Cd2 O7 109.1(3) . 1_565
Na1 Cd1 Cd2 O7 78.50(15) . 1_565
O8 Cd1 Cd2 O9 -46.6(2) . .
N7 Cd1 Cd2 O9 131.6(2) . .
O1 Cd1 Cd2 O9 -104.3(2) . .
O2 Cd1 Cd2 O9 -29.6(2) . .
O5 Cd1 Cd2 O9 40.33(19) 1_665 .
O6 Cd1 Cd2 O9 -147.5(2) 1_565 .
C16 Cd1 Cd2 O9 -71.9(3) . .
Na1 Cd1 Cd2 O9 -102.50(16) . .
O8 Cd1 Cd2 N1 -177.8(3) . 2_566
N7 Cd1 Cd2 N1 0.3(3) . 2_566
O1 Cd1 Cd2 N1 124.4(3) . 2_566
O2 Cd1 Cd2 N1 -160.9(3) . 2_566
O5 Cd1 Cd2 N1 -90.9(3) 1_665 2_566
O6 Cd1 Cd2 N1 81.2(3) 1_565 2_566
C16 Cd1 Cd2 N1 156.9(4) . 2_566
Na1 Cd1 Cd2 N1 126.2(3) . 2_566
N7 Cd1 Cd2 O8 178.1(2) . .
O1 Cd1 Cd2 O8 -57.7(2) . .
O2 Cd1 Cd2 O8 17.0(2) . .
O5 Cd1 Cd2 O8 86.9(2) 1_665 .
O6 Cd1 Cd2 O8 -101.0(2) 1_565 .
C16 Cd1 Cd2 O8 -25.3(3) . .
Na1 Cd1 Cd2 O8 -55.91(19) . .
O8 Cd1 Cd2 O4 -127.6(2) . 1_665
N7 Cd1 Cd2 O4 50.6(2) . 1_665
O1 Cd1 Cd2 O4 174.7(2) . 1_665
O2 Cd1 Cd2 O4 -110.6(2) . 1_665
O5 Cd1 Cd2 O4 -40.68(19) 1_665 1_665
O6 Cd1 Cd2 O4 131.45(19) 1_565 1_665
C16 Cd1 Cd2 O4 -152.9(3) . 1_665
Na1 Cd1 Cd2 O4 176.50(16) . 1_665
O8 Cd1 Cd2 O12 45.2(2) . 1_455
N7 Cd1 Cd2 O12 -136.65(19) . 1_455
O1 Cd1 Cd2 O12 -12.5(2) . 1_455
O2 Cd1 Cd2 O12 62.2(2) . 1_455
O5 Cd1 Cd2 O12 132.13(17) 1_665 1_455
O6 Cd1 Cd2 O12 -55.74(18) 1_565 1_455
C16 Cd1 Cd2 O12 19.9(3) . 1_455
Na1 Cd1 Cd2 O12 -10.70(13) . 1_455
O8 Cd1 Cd2 Cd3 10.40(18) . 1_455
N7 Cd1 Cd2 Cd3 -171.46(15) . 1_455
O1 Cd1 Cd2 Cd3 -47.33(16) . 1_455
O2 Cd1 Cd2 Cd3 27.38(17) . 1_455
O5 Cd1 Cd2 Cd3 97.31(12) 1_665 1_455
O6 Cd1 Cd2 Cd3 -90.55(13) 1_565 1_455
C16 Cd1 Cd2 Cd3 -14.9(2) . 1_455
Na1 Cd1 Cd2 Cd3 -45.51(5) . 1_455
O8 Cd1 Na1 O1 143.2(2) . .
N7 Cd1 Na1 O1 -65.0(3) . .
O2 Cd1 Na1 O1 41.8(2) . .
O5 Cd1 Na1 O1 115.5(3) 1_665 .
O6 Cd1 Na1 O1 -110.0(2) 1_565 .
C16 Cd1 Na1 O1 23.6(2) . .
Cd2 Cd1 Na1 O1 -177.91(19) . .
O8 Cd1 Na1 O14 52.8(2) . 1_445
N7 Cd1 Na1 O14 -155.4(2) . 1_445
O1 Cd1 Na1 O14 -90.4(3) . 1_445
O2 Cd1 Na1 O14 -48.6(2) . 1_445
O5 Cd1 Na1 O14 25.0(3) 1_665 1_445
O6 Cd1 Na1 O14 159.5(2) 1_565 1_445
C16 Cd1 Na1 O14 -66.8(2) . 1_445
Cd2 Cd1 Na1 O14 91.67(17) . 1_445
O8 Cd1 Na1 O11 -27.0(2) . 1_455
N7 Cd1 Na1 O11 124.9(2) . 1_455
O1 Cd1 Na1 O11 -170.1(3) . 1_455
O2 Cd1 Na1 O11 -128.3(2) . 1_455
O5 Cd1 Na1 O11 -54.7(3) 1_665 1_455
O6 Cd1 Na1 O11 79.8(2) 1_565 1_455
C16 Cd1 Na1 O11 -146.6(2) . 1_455
Cd2 Cd1 Na1 O11 11.96(15) . 1_455
O8 Cd1 Na1 O6 -106.8(2) . 1_565
N7 Cd1 Na1 O6 45.0(2) . 1_565
O1 Cd1 Na1 O6 110.0(2) . 1_565
O2 Cd1 Na1 O6 151.87(19) . 1_565
O5 Cd1 Na1 O6 -134.5(2) 1_665 1_565
C16 Cd1 Na1 O6 133.6(2) . 1_565
Cd2 Cd1 Na1 O6 -67.87(16) . 1_565
O8 Cd1 Na1 N6 -167.9(2) . 2_456
N7 Cd1 Na1 N6 -16.1(3) . 2_456
O1 Cd1 Na1 N6 48.9(2) . 2_456
O2 Cd1 Na1 N6 90.8(2) . 2_456
O5 Cd1 Na1 N6 164.4(2) 1_665 2_456
O6 Cd1 Na1 N6 -61.1(2) 1_565 2_456
C16 Cd1 Na1 N6 72.5(2) . 2_456
Cd2 Cd1 Na1 N6 -128.98(17) . 2_456
O8 Cd1 Na1 Cd3 6.79(15) . 1_455
N7 Cd1 Na1 Cd3 158.62(18) . 1_455
O1 Cd1 Na1 Cd3 -136.4(2) . 1_455
O2 Cd1 Na1 Cd3 -94.55(13) . 1_455
O5 Cd1 Na1 Cd3 -20.93(19) 1_665 1_455
O6 Cd1 Na1 Cd3 113.57(16) 1_565 1_455
C16 Cd1 Na1 Cd3 -112.81(17) . 1_455
Cd2 Cd1 Na1 Cd3 45.71(4) . 1_455
N1 C1 C2 C3 0.0(14) . .
C1 C2 C3 C4 1.1(13) . .
C1 C2 C3 C6 179.6(8) . .
C2 C3 C4 C5 -0.9(12) . .
C6 C3 C4 C5 -179.4(7) . .
C3 C4 C5 N1 -0.3(14) . .
C2 C3 C6 N3 -168.3(8) . .
C4 C3 C6 N3 10.2(12) . .
C2 C3 C6 N2 10.3(11) . .
C4 C3 C6 N2 -171.3(7) . .
N2 C10 C11 C12 -142.5(8) . .
N4 C10 C11 C12 37.5(12) . .
N2 C10 C11 C15 35.1(10) . .
N4 C10 C11 C15 -145.0(8) . .
C15 C11 C12 C13 -0.4(11) . .
C10 C11 C12 C13 177.2(7) . .
C11 C12 C13 N8 -2.7(13) . .
N8 C14 C15 C11 -0.9(13) . .
C12 C11 C15 C14 2.0(11) . .
C10 C11 C15 C14 -175.8(7) . .
O8 Cd1 C16 O1 -89.9(4) . .
N7 Cd1 C16 O1 84.8(5) . .
O2 Cd1 C16 O1 -175.4(7) . .
O5 Cd1 C16 O1 -174.0(4) 1_665 .
O6 Cd1 C16 O1 -6.8(4) 1_565 .
Na1 Cd1 C16 O1 -38.2(4) . .
Cd2 Cd1 C16 O1 -73.0(5) . .
O8 Cd1 C16 O2 85.4(4) . .
N7 Cd1 C16 O2 -99.9(4) . .
O1 Cd1 C16 O2 175.4(7) . .
O5 Cd1 C16 O2 1.4(5) 1_665 .
O6 Cd1 C16 O2 168.6(4) 1_565 .
Na1 Cd1 C16 O2 137.1(4) . .
Cd2 Cd1 C16 O2 102.4(4) . .
O1 C16 C17 C22 177.6(7) . .
O2 C16 C17 C22 -1.7(11) . .
O1 C16 C17 C18 -4.1(11) . .
O2 C16 C17 C18 176.7(7) . .
C22 C17 C18 C19 -2.1(12) . .
C16 C17 C18 C19 179.5(7) . .
C17 C18 C19 C20 0.9(13) . .
C18 C19 C20 C21 -0.2(14) . .
C18 C19 C20 C23 177.6(9) . .
C19 C20 C21 C22 0.6(13) . .
C23 C20 C21 C22 -177.1(9) . .
C18 C17 C22 C21 2.6(13) . .
C16 C17 C22 C21 -179.1(8) . .
C20 C21 C22 C17 -1.8(14) . .
C19 C20 C23 O3 172.6(8) . .
C21 C20 C23 O3 -9.7(12) . .
O3 C24 C25 C26 -178.8(9) . .
C29 C24 C25 C26 1.6(13) . .
C24 C25 C26 C27 -2.8(11) . .
C24 C25 C26 C30 -179.7(7) . .
C25 C26 C27 C28 2.1(10) . .
C30 C26 C27 C28 178.9(6) . .
C26 C27 C28 C29 -0.3(10) . .
C26 C27 C28 C31 -178.1(6) . .
C27 C28 C29 C24 -0.9(13) . .
C31 C28 C29 C24 177.0(8) . .
O3 C24 C29 C28 -179.5(8) . .
C25 C24 C29 C28 0.3(15) . .
C27 C26 C30 O5 5.5(10) . .
C25 C26 C30 O5 -177.7(7) . .
C27 C26 C30 O4 -173.4(6) . .
C25 C26 C30 O4 3.5(10) . .
C29 C28 C31 O6 -178.7(8) . .
C27 C28 C31 O6 -0.9(11) . .
C29 C28 C31 O7 3.6(10) . .
C27 C28 C31 O7 -178.6(6) . .
O11 C33 C34 C39 12.0(10) . .
O12 C33 C34 C39 -169.7(6) . .
O11 C33 C34 C35 -168.3(7) . .
O12 C33 C34 C35 10.0(9) . .
C39 C34 C35 C36 0.6(10) . .
C33 C34 C35 C36 -179.2(6) . .
C34 C35 C36 O13 -178.6(7) . .
C34 C35 C36 C37 0.9(11) . .
C35 C36 C37 C38 -0.9(11) . .
O13 C36 C37 C38 178.7(7) . .
C36 C37 C38 C39 -0.7(11) . .
C36 C37 C38 C32 177.8(7) . .
O9 C32 C38 C37 -8.7(11) . .
O10 C32 C38 C37 171.0(7) . .
O9 C32 C38 C39 169.7(7) . .
O10 C32 C38 C39 -10.6(11) . .
C35 C34 C39 C38 -2.1(10) . .
C33 C34 C39 C38 177.6(6) . .
C37 C38 C39 C34 2.1(10) . .
C32 C38 C39 C34 -176.3(6) . .
O13 C40 C41 C46 -148.1(7) . .
O13 C40 C41 C42 34.6(11) . .
C46 C41 C42 C43 -1.8(13) . .
C40 C41 C42 C43 175.6(8) . .
C41 C42 C43 C44 0.4(14) . .
C42 C43 C44 C45 1.1(12) . .
C42 C43 C44 C47 -178.9(8) . .
C43 C44 C45 C46 -1.2(12) . .
C47 C44 C45 C46 178.8(7) . .
C42 C41 C46 C45 1.7(12) . .
C40 C41 C46 C45 -175.7(8) . .
C44 C45 C46 C41 -0.2(13) . .
C43 C44 C47 O14 -4.3(12) . .
C45 C44 C47 O14 175.7(8) . .
C43 C44 C47 O15 173.5(7) . .
C45 C44 C47 O15 -6.4(11) . .
C4 C5 N1 C1 1.4(13) . .
C4 C5 N1 Cd2 178.2(6) . 2_566
C2 C1 N1 C5 -1.3(13) . .
C2 C1 N1 Cd2 -178.3(7) . 2_566
N4 C10 N2 C6 2.0(8) . .
C11 C10 N2 C6 -178.0(7) . .
N3 C6 N2 C10 -0.8(9) . .
C3 C6 N2 C10 -179.5(7) . .
N2 C6 N3 N4 -0.7(8) . .
C3 C6 N3 N4 177.9(6) . .
N2 C10 N4 N3 -2.6(8) . .
C11 C10 N4 N3 177.4(7) . .
N2 C10 N4 C7 -171.6(7) . .
C11 C10 N4 C7 8.4(12) . .
C6 N3 N4 C10 1.9(7) . .
C6 N3 N4 C7 172.7(6) . .
N5 C7 N4 C10 100.6(8) . .
N5 C7 N4 N3 -67.6(7) . .
N7 C8 N5 N6 -0.5(8) . .
N7 C8 N5 C7 177.8(6) . .
N4 C7 N5 C8 113.9(7) . .
N4 C7 N5 N6 -68.0(7) . .
N7 C9 N6 N5 -0.4(8) . .
N7 C9 N6 Na1 -173.6(5) . 2_456
C8 N5 N6 C9 0.5(7) . .
C7 N5 N6 C9 -177.9(6) . .
C8 N5 N6 Na1 166.7(7) . 2_456
C7 N5 N6 Na1 -11.8(12) . 2_456
N5 C8 N7 C9 0.2(8) . .
N5 C8 N7 Cd1 -169.0(4) . .
N6 C9 N7 C8 0.2(8) . .
N6 C9 N7 Cd1 167.7(5) . .
O8 Cd1 N7 C8 -80.1(8) . .
O1 Cd1 N7 C8 139.1(5) . .
O2 Cd1 N7 C8 84.0(5) . .
O5 Cd1 N7 C8 -1.5(6) 1_665 .
O6 Cd1 N7 C8 -150.8(5) 1_565 .
C16 Cd1 N7 C8 112.2(5) . .
Na1 Cd1 N7 C8 178.8(5) . .
Cd2 Cd1 N7 C8 -83.0(6) . .
O8 Cd1 N7 C9 114.4(6) . .
O1 Cd1 N7 C9 -26.4(7) . .
O2 Cd1 N7 C9 -81.5(6) . .
O5 Cd1 N7 C9 -167.1(6) 1_665 .
O6 Cd1 N7 C9 43.7(6) 1_565 .
C16 Cd1 N7 C9 -53.3(7) . .
Na1 Cd1 N7 C9 13.2(7) . .
Cd2 Cd1 N7 C9 111.5(6) . .
C12 C13 N8 C14 3.9(12) . .
C12 C13 N8 Cd3 -160.9(6) . 1_456
C15 C14 N8 C13 -2.1(12) . .
C15 C14 N8 Cd3 162.2(6) . 1_456
O2 C16 O1 Cd1 -4.9(7) . .
C17 C16 O1 Cd1 175.9(6) . .
O2 C16 O1 Na1 92.7(8) . .
C17 C16 O1 Na1 -86.5(7) . .
Cd1 C16 O1 Na1 97.5(4) . .
O8 Cd1 O1 C16 94.7(4) . .
N7 Cd1 O1 C16 -101.2(4) . .
O2 Cd1 O1 C16 2.6(4) . .
O5 Cd1 O1 C16 8.3(6) 1_665 .
O6 Cd1 O1 C16 172.9(5) 1_565 .
Na1 Cd1 O1 C16 127.3(5) . .
Cd2 Cd1 O1 C16 129.9(4) . .
O8 Cd1 O1 Na1 -32.6(2) . .
N7 Cd1 O1 Na1 131.5(2) . .
O2 Cd1 O1 Na1 -124.7(3) . .
O5 Cd1 O1 Na1 -119.0(2) 1_665 .
O6 Cd1 O1 Na1 45.55(18) 1_565 .
C16 Cd1 O1 Na1 -127.3(5) . .
Cd2 Cd1 O1 Na1 2.6(2) . .
O14 Na1 O1 C16 -6.0(5) 1_445 .
O11 Na1 O1 C16 -79.9(6) 1_455 .
O6 Na1 O1 C16 -147.3(5) 1_565 .
N6 Na1 O1 C16 127.6(5) 2_456 .
Cd1 Na1 O1 C16 -98.5(5) . .
Cd3 Na1 O1 C16 -53.0(5) 1_455 .
O14 Na1 O1 Cd1 92.4(2) 1_445 .
O11 Na1 O1 Cd1 18.6(5) 1_455 .
O6 Na1 O1 Cd1 -48.85(16) 1_565 .
N6 Na1 O1 Cd1 -133.9(2) 2_456 .
Cd3 Na1 O1 Cd1 45.43(18) 1_455 .
O1 C16 O2 Cd1 4.6(7) . .
C17 C16 O2 Cd1 -176.1(6) . .
O8 Cd1 O2 C16 -98.8(4) . .
N7 Cd1 O2 C16 88.0(4) . .
O1 Cd1 O2 C16 -2.6(4) . .
O5 Cd1 O2 C16 -178.7(4) 1_665 .
O6 Cd1 O2 C16 -13.6(5) 1_565 .
Na1 Cd1 O2 C16 -37.5(4) . .
Cd2 Cd1 O2 C16 -110.2(4) . .
C25 C24 O3 C23 2.0(15) . .
C29 C24 O3 C23 -178.3(9) . .
C20 C23 O3 C24 178.3(8) . .
O5 C30 O4 Cd2 -88.8(7) . 1_445
C26 C30 O4 Cd2 90.0(6) . 1_445
O4 C30 O5 Cd1 5.7(7) . 1_445
C26 C30 O5 Cd1 -173.0(5) . 1_445
O7 C31 O6 Na1 -89.8(9) . 1_545
C28 C31 O6 Na1 92.7(8) . 1_545
O7 C31 O6 Cd1 21.3(9) . 1_545
C28 C31 O6 Cd1 -156.2(5) . 1_545
O6 C31 O7 Cd2 39.5(11) . 1_545
C28 C31 O7 Cd2 -142.9(5) . 1_545
N7 Cd1 O8 Cd3 -142.0(5) . 1_455
O1 Cd1 O8 Cd3 -1.1(7) . 1_455
O2 Cd1 O8 Cd3 53.3(7) . 1_455
O5 Cd1 O8 Cd3 136.3(7) 1_665 1_455
O6 Cd1 O8 Cd3 -69.7(6) 1_565 1_455
C16 Cd1 O8 Cd3 25.9(7) . 1_455
Na1 Cd1 O8 Cd3 -25.9(6) . 1_455
Cd2 Cd1 O8 Cd3 -138.0(7) . 1_455
N7 Cd1 O8 Cd2 -4.0(5) . .
O1 Cd1 O8 Cd2 136.96(18) . .
O2 Cd1 O8 Cd2 -168.71(16) . .
O5 Cd1 O8 Cd2 -85.68(17) 1_665 .
O6 Cd1 O8 Cd2 68.31(17) 1_565 .
C16 Cd1 O8 Cd2 163.90(19) . .
Na1 Cd1 O8 Cd2 112.12(19) . .
O7 Cd2 O8 Cd3 120.8(2) 1_565 1_455
O9 Cd2 O8 Cd3 -57.6(2) . 1_455
O4 Cd2 O8 Cd3 -157.33(19) 1_665 1_455
O12 Cd2 O8 Cd3 26.68(16) 1_455 1_455
Cd1 Cd2 O8 Cd3 163.7(3) . 1_455
O7 Cd2 O8 Cd1 -42.9(2) 1_565 .
O9 Cd2 O8 Cd1 138.6(2) . .
O4 Cd2 O8 Cd1 38.95(17) 1_665 .
O12 Cd2 O8 Cd1 -137.04(19) 1_455 .
Cd3 Cd2 O8 Cd1 -163.7(3) 1_455 .
O10 C32 O9 Cd2 37.4(13) . .
C38 C32 O9 Cd2 -142.9(5) . .
N1 Cd2 O9 C32 160.4(7) 2_566 .
O8 Cd2 O9 C32 -24.3(7) . .
O4 Cd2 O9 C32 54.3(7) 1_665 .
O12 Cd2 O9 C32 -104.9(7) 1_455 .
Cd1 Cd2 O9 C32 3.1(7) . .
Cd3 Cd2 O9 C32 -59.5(7) 1_455 .
O12 C33 O11 Na1 91.4(7) . 1_655
C34 C33 O11 Na1 -90.3(7) . 1_655
O12 C33 O11 Cd3 -3.9(7) . .
C34 C33 O11 Cd3 174.4(5) . .
O8 Cd3 O11 C33 78.1(4) 1_655 .
O15 Cd3 O11 C33 -171.1(4) 1_545 .
N8 Cd3 O11 C33 -63.3(5) 1_654 .
O12 Cd3 O11 C33 2.1(4) . .
O14 Cd3 O11 C33 162.1(5) 1_545 .
C47 Cd3 O11 C33 174.9(4) 1_545 .
Na1 Cd3 O11 C33 124.9(5) 1_655 .
Cd2 Cd3 O11 C33 37.5(4) 1_655 .
O8 Cd3 O11 Na1 -46.77(18) 1_655 1_655
O15 Cd3 O11 Na1 64.0(3) 1_545 1_655
N8 Cd3 O11 Na1 171.81(19) 1_654 1_655
O12 Cd3 O11 Na1 -122.8(2) . 1_655
O14 Cd3 O11 Na1 37.26(19) 1_545 1_655
C47 Cd3 O11 Na1 50.0(2) 1_545 1_655
Cd2 Cd3 O11 Na1 -87.38(14) 1_655 1_655
O11 C33 O12 Cd2 -86.7(8) . 1_655
C34 C33 O12 Cd2 95.0(6) . 1_655
O11 C33 O12 Cd3 3.7(7) . .
C34 C33 O12 Cd3 -174.6(5) . .
O8 Cd3 O12 C33 -100.4(4) 1_655 .
N8 Cd3 O12 C33 115.9(4) 1_654 .
O11 Cd3 O12 C33 -2.0(4) . .
O14 Cd3 O12 C33 -25.5(5) 1_545 .
C47 Cd3 O12 C33 -16.6(6) 1_545 .
Na1 Cd3 O12 C33 -38.0(4) 1_655 .
Cd2 Cd3 O12 C33 -124.5(4) 1_655 .
O8 Cd3 O12 Cd2 24.15(14) 1_655 1_655
N8 Cd3 O12 Cd2 -119.59(19) 1_654 1_655
O11 Cd3 O12 Cd2 122.5(2) . 1_655
O14 Cd3 O12 Cd2 99.1(2) 1_545 1_655
C47 Cd3 O12 Cd2 107.9(4) 1_545 1_655
Na1 Cd3 O12 Cd2 86.49(12) 1_655 1_655
C35 C36 O13 C40 -5.1(11) . .
C37 C36 O13 C40 175.3(7) . .
C41 C40 O13 C36 -174.6(7) . .
O15 C47 O14 Na1 -45(3) . 1_665
C44 C47 O14 Na1 133(3) . 1_665
Cd3 C47 O14 Na1 -46(3) 1_565 1_665
O15 C47 O14 Cd3 0.9(8) . 1_565
C44 C47 O14 Cd3 178.6(7) . 1_565
O14 C47 O15 Cd3 -1.0(9) . 1_565
C44 C47 O15 Cd3 -178.8(6) . 1_565
