#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:05:28 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179523 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342076.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_4342076
loop_
_publ_author_name
'Lv, Li Li'
'Yang, Jin'
'Zhang, Hong-Mei'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Metal-Ion Exchange, Small-Molecule Sensing, Selective Dye Adsorption, and
 Reversible Iodine Uptake of Three Coordination Polymers Constructed by a
 New Resorcin[4]arene-Based Tetracarboxylate.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1744
_journal_page_last               1755
_journal_paper_doi               10.1021/ic502686b
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C89 H110 Cd2 N Na O24'
_chemical_formula_sum            'C89 H110 Cd2 N Na O24'
_chemical_formula_weight         1825.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 105.365(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.009(2)
_cell_length_b                   9.6038(4)
_cell_length_c                   25.0691(11)
_cell_measurement_reflns_used    5194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1938
_cell_measurement_theta_min      2.9389
_cell_volume                     9984.7(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_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 10.2375
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.1411
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35805
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         20830
_refine_ls_number_restraints     2501
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                10058
_reflns_number_total             20830
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic502686b_si_002.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 4342076--4342078.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4342076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
Cd1 Cd 0.152500(17) -0.71680(12) 1.22542(2) 0.0468(3) Uani 1 1 d . . .
Cd2 Cd 0.131260(17) 0.21569(12) 0.81179(2) 0.0467(3) Uani 1 1 d . . .
Na1 Na 0.15541(15) -1.3667(8) 1.1997(3) 0.078(2) Uani 1 1 d U . .
C1 C 0.3510(4) -0.227(2) 1.1639(7) 0.064(2) Uani 1 1 d U . .
C2 C 0.3796(4) -0.327(2) 1.1782(6) 0.066(2) Uani 1 1 d U . .
H2 H 0.3782 -0.4210 1.1865 0.079 Uiso 1 1 calc R . .
C3 C 0.4068(5) -0.260(2) 1.1772(8) 0.0607(18) Uani 1 1 d U . .
C4 C 0.4099(4) -0.121(2) 1.1704(7) 0.0606(18) Uani 1 1 d U . .
C5 C 0.3804(4) -0.038(2) 1.1658(6) 0.0625(16) Uani 1 1 d U . .
H5 H 0.3817 0.0588 1.1649 0.075 Uiso 1 1 calc R . .
C6 C 0.3517(4) -0.097(2) 1.1628(7) 0.0617(18) Uani 1 1 d U . .
C7 C 0.3202(4) -0.0253(14) 1.1578(6) 0.0611(18) Uani 1 1 d DU . .
H7 H 0.3040 -0.0766 1.1299 0.073 Uiso 1 1 calc R . .
C8 C 0.3092(4) -0.024(2) 1.2071(6) 0.0577(18) Uani 1 1 d U . .
C9 C 0.2755(4) -0.0190(19) 1.2036(6) 0.0559(18) Uani 1 1 d U . .
C10 C 0.2636(4) -0.0304(18) 1.2471(6) 0.053(2) Uani 1 1 d U . .
H10 H 0.2415 -0.0317 1.2425 0.063 Uiso 1 1 calc R . .
C11 C 0.2850(4) -0.040(2) 1.3008(7) 0.055(2) Uani 1 1 d U . .
C12 C 0.3198(4) -0.0423(19) 1.3070(6) 0.0545(17) Uani 1 1 d U . .
C13 C 0.3291(4) -0.036(2) 1.2609(6) 0.0561(16) Uani 1 1 d U . .
H13 H 0.3512 -0.0396 1.2646 0.067 Uiso 1 1 calc R . .
C14 C 0.3433(4) -0.0502(18) 1.3642(6) 0.0576(19) Uani 1 1 d U . .
H14 H 0.3331 -0.1118 1.3858 0.069 Uiso 1 1 calc R . .
C15 C 0.3740(4) -0.113(2) 1.3664(6) 0.0543(18) Uani 1 1 d U . .
C16 C 0.3764(4) -0.252(2) 1.3619(7) 0.0580(18) Uani 1 1 d U . .
C17 C 0.4060(4) -0.316(2) 1.3683(6) 0.062(2) Uani 1 1 d U . .
H17 H 0.4065 -0.4122 1.3709 0.075 Uiso 1 1 calc R . .
C18 C 0.4331(4) -0.2526(18) 1.3712(7) 0.0600(19) Uani 1 1 d U . .
C19 C 0.4308(4) -0.100(2) 1.3743(6) 0.0607(17) Uani 1 1 d U . .
C20 C 0.4000(3) -0.0473(19) 1.3712(6) 0.0613(16) Uani 1 1 d U . .
H20 H 0.3986 0.0491 1.3729 0.074 Uiso 1 1 calc RD . .
C21 C 0.4613(4) -0.0081(18) 1.3822(7) 0.0648(19) Uani 1 1 d U . .
H21 H 0.4776 -0.0521 1.4124 0.078 Uiso 1 1 calc R . .
C22 C 0.4743(4) -0.030(2) 1.3275(7) 0.0595(17) Uani 1 1 d U . .
C23 C 0.4540(4) -0.038(2) 1.2780(6) 0.0604(16) Uani 1 1 d U . .
H23 H 0.4320 -0.0412 1.2746 0.073 Uiso 1 1 calc R . .
C24 C 0.4654(4) -0.041(2) 1.2286(7) 0.0612(17) Uani 1 1 d U . .
C25 C 0.4974(4) -0.042(2) 1.2377(7) 0.0593(19) Uani 1 1 d U . .
C26 C 0.5174(4) -0.0294(19) 1.2857(6) 0.060(2) Uani 1 1 d U . .
H26 H 0.5394 -0.0245 1.2885 0.072 Uiso 1 1 calc R . .
C27 C 0.5067(4) -0.023(2) 1.3339(7) 0.0607(18) Uani 1 1 d U A .
C28 C 0.4436(4) -0.0521(17) 1.1711(6) 0.0600(19) Uani 1 1 d DU . .
H28 H 0.4541 -0.1144 1.1503 0.072 Uiso 1 1 calc R . .
C29 C 0.3199(4) -0.449(2) 1.1774(5) 0.090(4) Uani 1 1 d U . .
H29A H 0.2979 -0.4752 1.1731 0.134 Uiso 1 1 calc R . .
H29B H 0.3322 -0.4660 1.2147 0.134 Uiso 1 1 calc RD . .
H29C H 0.3287 -0.5016 1.1524 0.134 Uiso 1 1 calc R . .
C30 C 0.4372(4) -0.463(2) 1.2205(7) 0.077(2) Uani 1 1 d U . .
H30A H 0.4279 -0.4410 1.2507 0.092 Uiso 1 1 calc R . .
H30B H 0.4260 -0.5425 1.2002 0.092 Uiso 1 1 calc R . .
C31 C 0.47232(16) -0.4905(11) 1.2409(4) 0.071(2) Uani 1 1 d GU . .
C32 C 0.4800(2) -0.6311(10) 1.2407(4) 0.078(2) Uani 1 1 d GU . .
H32 H 0.4637 -0.6970 1.2300 0.094 Uiso 1 1 calc R . .
C33 C 0.5120(2) -0.6733(8) 1.2566(5) 0.072(2) Uani 1 1 d GU . .
H33 H 0.5172 -0.7673 1.2565 0.086 Uiso 1 1 calc R . .
C34 C 0.53642(17) -0.5748(10) 1.2725(4) 0.070(2) Uani 1 1 d GDU . .
C35 C 0.52876(19) -0.4343(9) 1.2727(4) 0.076(2) Uani 1 1 d GU . .
H35 H 0.5451 -0.3684 1.2834 0.091 Uiso 1 1 calc R . .
C36 C 0.4967(2) -0.3921(8) 1.2568(4) 0.0718(19) Uani 1 1 d GU . .
H36 H 0.4916 -0.2980 1.2569 0.086 Uiso 1 1 calc R . .
C37 C 0.5720(3) -0.624(2) 1.2899(7) 0.062(3) Uani 1 1 d DU . .
C38 C 0.2432(4) -0.049(2) 1.3450(7) 0.072(4) Uani 1 1 d U . .
H38A H 0.2412 -0.0449 1.3823 0.108 Uiso 1 1 calc R . .
H38B H 0.2332 -0.1324 1.3275 0.108 Uiso 1 1 calc R . .
H38C H 0.2327 0.0307 1.3248 0.108 Uiso 1 1 calc R . .
C39 C 0.2241(4) 0.011(2) 1.1466(6) 0.070(2) Uani 1 1 d U . .
H39A H 0.2212 0.0837 1.1717 0.084 Uiso 1 1 calc R . .
H39B H 0.2144 -0.0744 1.1552 0.084 Uiso 1 1 calc R . .
C40 C 0.2090(4) 0.056(2) 1.0824(7) 0.069(2) Uani 1 1 d U . .
C43 C 0.1810(4) 0.129(2) 0.9739(7) 0.066(2) Uani 1 1 d U . .
C46 C 0.1629(5) 0.159(3) 0.9159(8) 0.070(3) Uani 1 1 d U . .
C47 C 0.4661(4) -0.4474(18) 1.3885(7) 0.084(4) Uani 1 1 d U . .
H47A H 0.4883 -0.4727 1.3936 0.127 Uiso 1 1 calc R . .
H47B H 0.4530 -0.4965 1.3572 0.127 Uiso 1 1 calc R . .
H47C H 0.4595 -0.4715 1.4210 0.127 Uiso 1 1 calc R . .
C48 C 0.3461(3) -0.4555(18) 1.3330(5) 0.066(2) Uani 1 1 d U . .
H48A H 0.3569 -0.5126 1.3644 0.079 Uiso 1 1 calc R . .
H48B H 0.3572 -0.4683 1.3043 0.079 Uiso 1 1 calc RD . .
C49 C 0.31123(16) -0.5041(10) 1.3115(4) 0.065(2) Uani 1 1 d GU . .
C50 C 0.3038(2) -0.6341(10) 1.2871(4) 0.069(2) Uani 1 1 d GU . .
H50 H 0.3202 -0.6961 1.2860 0.083 Uiso 1 1 calc R . .
C51 C 0.2718(2) -0.6715(8) 1.2643(4) 0.065(2) Uani 1 1 d GU . .
H51 H 0.2668 -0.7585 1.2480 0.079 Uiso 1 1 calc R . .
C52 C 0.24724(17) -0.5788(10) 1.2659(4) 0.061(2) Uani 1 1 d GU . .
C53 C 0.25468(18) -0.4488(9) 1.2903(4) 0.069(2) Uani 1 1 d GU . .
H53 H 0.2382 -0.3868 1.2914 0.082 Uiso 1 1 calc R . .
C54 C 0.2867(2) -0.4114(8) 1.3131(4) 0.064(2) Uani 1 1 d GU . .
H54 H 0.2917 -0.3244 1.3294 0.077 Uiso 1 1 calc R . .
C55 C 0.2150(4) -0.622(2) 1.2478(7) 0.059(2) Uani 1 1 d U . .
C56 C 0.5434(5) -0.073(2) 1.2005(8) 0.085(4) Uani 1 1 d U . .
H56A H 0.5493 -0.0870 1.1666 0.127 Uiso 1 1 calc R . .
H56B H 0.5491 -0.1543 1.2235 0.127 Uiso 1 1 calc R . .
H56C H 0.5546 0.0063 1.2196 0.127 Uiso 1 1 calc R . .
C57 C 0.5581(4) 0.0382(18) 1.3952(6) 0.066(2) Uani 1 1 d U A .
H57A H 0.5587 0.1239 1.3750 0.079 Uiso 1 1 calc R . .
H57B H 0.5700 -0.0318 1.3810 0.079 Uiso 1 1 calc R . .
C58 C 0.5731(4) 0.060(2) 1.4511(7) 0.0618(17) Uani 1 1 d U . .
C61 C 0.6036(4) 0.117(2) 1.5634(7) 0.0618(17) Uani 1 1 d U . .
C64 C 0.6188(4) 0.151(2) 1.6211(7) 0.065(2) Uani 1 1 d U . .
C65 C 0.3206(4) 0.1192(14) 1.1363(5) 0.069(2) Uani 1 1 d DU . .
H65A H 0.3345 0.1688 1.1673 0.083 Uiso 1 1 calc R . .
H65B H 0.2990 0.1530 1.1340 0.083 Uiso 1 1 calc R . .
C66 C 0.3284(3) 0.1841(17) 1.0868(5) 0.087(2) Uani 1 1 d DU . .
C67 C 0.2963(3) 0.1825(17) 1.0446(5) 0.091(2) Uani 1 1 d DU . .
C68 C 0.3005(6) 0.3204(16) 1.0204(6) 0.091(2) Uani 0.50 1 d PDU . .
C68' C 0.2863(9) 0.221(4) 0.9820(16) 0.095(4) Uani 0.50 1 d PU . .
C69 C 0.3037(5) 0.261(2) 0.9666(6) 0.104(3) Uani 1 1 d DU . .
C70 C 0.3443(4) 0.0992(18) 1.3920(6) 0.0688(19) Uani 1 1 d U . .
H70A H 0.3544 0.1647 1.3724 0.083 Uiso 1 1 calc R . .
H70B H 0.3224 0.1306 1.3883 0.083 Uiso 1 1 calc R . .
C71 C 0.3627(4) 0.0994(18) 1.4534(6) 0.078(2) Uani 1 1 d U . .
H71A H 0.3506 0.0445 1.4733 0.093 Uiso 1 1 calc R . .
H71B H 0.3832 0.0525 1.4571 0.093 Uiso 1 1 calc R . .
C72 C 0.3688(4) 0.225(2) 1.4785(8) 0.095(2) Uani 1 1 d DU . .
C73 C 0.3401(4) 0.306(2) 1.4833(7) 0.095(2) Uani 1 1 d DU . .
C74 C 0.3194(6) 0.250(2) 1.5015(9) 0.124(5) Uani 1 1 d U . .
C75 C 0.4593(4) 0.1492(17) 1.4011(5) 0.077(2) Uani 1 1 d DU . .
H75A H 0.4768 0.2052 1.3947 0.093 Uiso 1 1 calc R . .
H75B H 0.4388 0.1918 1.3828 0.093 Uiso 1 1 calc RD . .
C76 C 0.4629(4) 0.1261(14) 1.4639(4) 0.086(2) Uani 1 1 d DU . .
H76A H 0.4451 0.0718 1.4699 0.103 Uiso 1 1 calc R . .
H76B H 0.4830 0.0797 1.4815 0.103 Uiso 1 1 calc R . .
C77 C 0.4624(4) 0.2717(14) 1.4849(6) 0.095(3) Uani 1 1 d DU . .
C78 C 0.4670(5) 0.2593(18) 1.5380(6) 0.107(3) Uani 1 1 d DU . .
C79 C 0.4887(5) 0.137(2) 1.5527(5) 0.133(5) Uani 1 1 d DU . .
C80 C 0.4402(5) 0.0863(17) 1.1430(6) 0.075(2) Uani 1 1 d DU . .
C81 C 0.4273(4) 0.0743(14) 1.0810(5) 0.087(2) Uani 1 1 d DU . .
C82 C 0.4306(4) 0.1924(15) 1.0437(5) 0.099(2) Uani 1 1 d DU . .
C83 C 0.4209(3) 0.3013(15) 1.0782(7) 0.108(2) Uani 1 1 d DU . .
C84 C 0.4541(4) 0.348(2) 1.1058(7) 0.108(2) Uani 1 1 d DU . .
C85 C 0.1613(6) -1.030(2) 1.2392(9) 0.088(4) Uani 1 1 d U . .
C86 C 0.1215(4) -0.5367(18) 1.2967(6) 0.051(3) Uani 1 1 d U . .
O1 O 0.3213(4) -0.3104(19) 1.1659(6) 0.103(5) Uani 1 1 d U . .
O2 O 0.4363(3) -0.3321(16) 1.1808(5) 0.082(4) Uani 1 1 d U . .
O3 O 0.2747(3) -0.0484(17) 1.3458(4) 0.081(5) Uani 1 1 d . . .
O4 O 0.2561(3) -0.0079(14) 1.1498(4) 0.066(4) Uani 1 1 d . . .
O5 O 0.4623(2) -0.2952(13) 1.3787(5) 0.073(3) Uani 1 1 d U . .
O6 O 0.3481(2) -0.3277(13) 1.3477(4) 0.061(3) Uani 1 1 d U . .
O7 O 0.5073(3) -0.0491(15) 1.1879(4) 0.071(4) Uani 1 1 d . . .
O8 O 0.5262(3) -0.0050(16) 1.3860(5) 0.075(4) Uani 1 1 d . . .
O9 O 0.5785(3) -0.7476(14) 1.3028(5) 0.072(4) Uani 1 1 d . . .
O10 O 0.5933(2) -0.5324(12) 1.3009(5) 0.076(3) Uani 1 1 d U . .
O11 O 0.1487(3) 0.2716(11) 0.9045(4) 0.072(3) Uani 1 1 d U . .
O12 O 0.1647(6) 0.062(2) 0.8797(9) 0.055(6) Uani 0.50 1 d P . .
O12' O 0.1453(5) 0.062(2) 0.8860(8) 0.062(6) Uani 0.50 1 d P . .
O13 O 0.2072(3) -0.7415(15) 1.2408(7) 0.091(5) Uani 1 1 d . . .
O14 O 0.1927(4) -0.5355(17) 1.2523(5) 0.097(4) Uani 1 1 d U . .
O16 O 0.6205(3) 0.2748(14) 1.6387(5) 0.088(3) Uani 1 1 d U . .
O17 O 0.1505(3) -0.9385(13) 1.2578(5) 0.062(3) Uani 1 1 d U . .
O18 O 0.1630(3) -1.1549(12) 1.2583(5) 0.063(3) Uani 1 1 d U . .
O19 O 0.1273(3) -0.6631(14) 1.2871(4) 0.061(3) Uani 1 1 d U . .
O20 O 0.1328(2) -0.4294(11) 1.2779(4) 0.051(3) Uani 1 1 d . . .
O15 O 0.6208(4) 0.0747(17) 1.6564(4) 0.101(5) Uani 1 1 d . . .
O21 O 0.0932(6) -1.2517(18) 1.1632(8) 0.166(7) Uani 1 1 d U . .
O2W O 0.1801(6) -1.271(2) 1.1451(9) 0.188(7) Uani 1 1 d U . .
O22 O 0.0570(4) -1.1163(18) 1.1367(7) 0.147(4) Uani 1 1 d DU . .
C87 C 0.0866(4) -1.135(3) 1.1489(11) 0.147(4) Uani 1 1 d DU . .
C89 C 0.6152(4) -0.319(2) 1.4237(10) 0.129(6) Uani 1 1 d DU . .
C88 C 0.5638(4) -0.321(2) 1.3805(8) 0.113(4) Uani 1 1 d DU . .
C41 C 0.1867(4) 0.1508(19) 1.0687(6) 0.083(2) Uani 1 1 d U . .
H41 H 0.1797 0.1913 1.0972 0.100 Uiso 1 1 calc R . .
C42 C 0.1728(4) 0.1952(18) 1.0171(6) 0.080(3) Uani 1 1 d U . .
H42 H 0.1581 0.2682 1.0106 0.096 Uiso 1 1 calc R . .
C44 C 0.1996(4) 0.0076(18) 0.9887(6) 0.079(3) Uani 1 1 d U . .
H44 H 0.1997 -0.0629 0.9633 0.095 Uiso 1 1 calc R . .
C45 C 0.2178(4) -0.0011(19) 1.0433(6) 0.080(2) Uani 1 1 d U . .
H45 H 0.2371 -0.0506 1.0514 0.096 Uiso 1 1 calc R . .
C59 C 0.5751(6) -0.036(3) 1.4936(11) 0.066(2) Uani 0.543(11) 1 d PU A 1
C60 C 0.5787(6) 0.046(3) 1.5533(11) 0.064(2) Uani 0.543(11) 1 d PU A 1
C62 C 0.5977(7) 0.229(3) 1.5214(11) 0.0618(16) Uani 0.543(11) 1 d PU A 1
C63 C 0.5870(7) 0.204(3) 1.4648(10) 0.0618(16) Uani 0.543(11) 1 d PU A 1
C59' C 0.5975(7) -0.022(3) 1.4823(11) 0.065(2) Uani 0.457(11) 1 d PU A 2
C60' C 0.6124(7) 0.011(3) 1.5353(11) 0.064(2) Uani 0.457(11) 1 d PU A 2
C62' C 0.5793(8) 0.207(3) 1.5309(12) 0.065(2) Uani 0.457(11) 1 d PU A 2
C63' C 0.5688(7) 0.184(3) 1.4761(12) 0.066(2) Uani 0.457(11) 1 d PU A 2
N1 N 0.5829(7) -0.375(5) 1.4458(10) 0.32(2) Uani 1 1 d DU . .
O1W O 0.1369(2) -0.1303(9) 0.8423(3) 0.0387(19) Uani 1 1 d DU . .
H1A H 0.1134(4) -0.129(11) 0.827(3) 0.046 Uiso 1 1 d D . .
H1B H 0.1456(16) -0.074(8) 0.821(3) 0.046 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
N N 0.0061 0.0033 '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
O19 Cd1 O17 84.1(5) . .
O19 Cd1 O13 126.0(5) . .
O17 Cd1 O13 88.7(5) . .
O19 Cd1 O16 116.2(4) . 4_444
O17 Cd1 O16 92.3(5) . 4_444
O13 Cd1 O16 117.4(5) . 4_444
O19 Cd1 O15 94.8(5) . 4_444
O17 Cd1 O15 137.4(5) . 4_444
O13 Cd1 O15 123.8(6) . 4_444
O16 Cd1 O15 50.2(5) 4_444 4_444
O19 Cd1 O14 94.9(5) . .
O17 Cd1 O14 131.4(5) . .
O13 Cd1 O14 53.3(5) . .
O16 Cd1 O14 129.6(4) 4_444 .
O15 Cd1 O14 91.2(6) 4_444 .
O19 Cd1 C64 113.0(5) . 4_444
O17 Cd1 C64 120.0(6) . 4_444
O13 Cd1 C64 116.7(5) . 4_444
O16 Cd1 C64 27.8(5) 4_444 4_444
O15 Cd1 C64 24.6(5) 4_444 4_444
O14 Cd1 C64 105.1(6) . 4_444
O19 Cd1 C55 114.9(5) . .
O17 Cd1 C55 111.2(5) . .
O13 Cd1 C55 25.4(5) . .
O16 Cd1 C55 125.2(5) 4_444 .
O15 Cd1 C55 107.7(6) 4_444 .
O14 Cd1 C55 28.0(5) . .
C64 Cd1 C55 111.3(6) 4_444 .
O19 Cd1 Na1 87.2(4) . 1_565
O17 Cd1 Na1 170.0(3) . 1_565
O13 Cd1 Na1 92.7(4) . 1_565
O16 Cd1 Na1 95.8(4) 4_444 1_565
O15 Cd1 Na1 48.1(4) 4_444 1_565
O14 Cd1 Na1 44.7(4) . 1_565
C64 Cd1 Na1 68.0(5) 4_444 1_565
C55 Cd1 Na1 68.4(5) . 1_565
O20 Cd2 O18 85.8(4) 2_554 2_544
O20 Cd2 O9 88.1(5) 2_554 4_444
O18 Cd2 O9 137.8(4) 2_544 4_444
O20 Cd2 O11 97.8(4) 2_554 .
O18 Cd2 O11 125.4(4) 2_544 .
O9 Cd2 O11 96.8(4) 4_444 .
O20 Cd2 O12' 149.5(5) 2_554 .
O18 Cd2 O12' 104.2(7) 2_544 .
O9 Cd2 O12' 102.0(7) 4_444 .
O11 Cd2 O12' 52.8(5) . .
O20 Cd2 O10 136.9(4) 2_554 4_444
O18 Cd2 O10 104.4(4) 2_544 4_444
O9 Cd2 O10 56.0(4) 4_444 4_444
O11 Cd2 O10 108.6(4) . 4_444
O12' Cd2 O10 69.3(6) . 4_444
O20 Cd2 O12 139.4(6) 2_554 .
O18 Cd2 O12 85.3(6) 2_544 .
O9 Cd2 O12 123.4(6) 4_444 .
O11 Cd2 O12 57.4(6) . .
O12' Cd2 O12 21.4(6) . .
O10 Cd2 O12 83.6(6) 4_444 .
O20 Cd2 C37 110.8(5) 2_554 4_444
O18 Cd2 C37 120.3(5) 2_544 4_444
O9 Cd2 C37 28.3(5) 4_444 4_444
O11 Cd2 C37 109.1(5) . 4_444
O12' Cd2 C37 89.3(6) . 4_444
O10 Cd2 C37 28.5(5) 4_444 4_444
O12 Cd2 C37 107.8(7) . 4_444
O20 Cd2 C46 120.2(6) 2_554 .
O18 Cd2 C46 107.5(5) 2_544 .
O9 Cd2 C46 111.6(5) 4_444 .
O11 Cd2 C46 27.7(5) . .
O12' Cd2 C46 29.3(7) . .
O10 Cd2 C46 96.8(6) 4_444 .
O12 Cd2 C46 29.7(7) . .
C37 Cd2 C46 110.7(6) 4_444 .
O20 Cd2 Na1 43.8(3) 2_554 2_544
O18 Cd2 Na1 43.7(3) 2_544 2_544
O9 Cd2 Na1 111.4(4) 4_444 2_544
O11 Cd2 Na1 128.1(3) . 2_544
O12' Cd2 Na1 145.4(6) . 2_544
O10 Cd2 Na1 123.3(3) 4_444 2_544
O12 Cd2 Na1 124.2(5) . 2_544
C37 Cd2 Na1 116.4(4) 4_444 2_544
C46 Cd2 Na1 132.7(5) . 2_544
O2W Na1 O14 105.4(8) . 1_545
O2W Na1 O18 91.0(7) . .
O14 Na1 O18 105.3(5) 1_545 .
O2W Na1 O20 166.1(7) . 1_545
O14 Na1 O20 75.5(5) 1_545 1_545
O18 Na1 O20 75.5(4) . 1_545
O2W Na1 O15 113.1(7) . 4_434
O14 Na1 O15 86.3(5) 1_545 4_434
O18 Na1 O15 149.8(5) . 4_434
O20 Na1 O15 80.8(5) 1_545 4_434
O2W Na1 O21 102.3(8) . .
O14 Na1 O21 151.6(6) 1_545 .
O18 Na1 O21 80.6(5) . .
O20 Na1 O21 79.3(5) 1_545 .
O15 Na1 O21 76.8(5) 4_434 .
O2W Na1 Cd1 125.9(7) . 1_545
O14 Na1 Cd1 44.9(4) 1_545 1_545
O18 Na1 Cd1 134.3(3) . 1_545
O20 Na1 Cd1 64.7(3) 1_545 1_545
O15 Na1 Cd1 42.9(3) 4_434 1_545
O21 Na1 Cd1 111.5(4) . 1_545
O2W Na1 Cd2 128.9(7) . 2_545
O14 Na1 Cd2 97.7(4) 1_545 2_545
O18 Na1 Cd2 38.5(3) . 2_545
O20 Na1 Cd2 38.5(3) 1_545 2_545
O15 Na1 Cd2 113.3(4) 4_434 2_545
O21 Na1 Cd2 69.2(4) . 2_545
Cd1 Na1 Cd2 102.64(17) 1_545 2_545
C6 C1 O1 123.7(18) . .
C6 C1 C2 127.8(18) . .
O1 C1 C2 106.8(15) . .
C3 C2 C1 110.2(18) . .
C3 C2 H2 124.9 . .
C1 C2 H2 124.9 . .
C2 C3 C4 126(2) . .
C2 C3 O2 122.4(19) . .
C4 C3 O2 111.7(17) . .
C3 C4 C5 115.5(18) . .
C3 C4 C28 121.6(17) . .
C5 C4 C28 122.7(18) . .
C6 C5 C4 122.1(19) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C1 C6 C5 116.9(19) . .
C1 C6 C7 115.8(18) . .
C5 C6 C7 127.3(18) . .
C8 C7 C65 110.0(13) . .
C8 C7 C6 115.4(14) . .
C65 C7 C6 111.3(14) . .
C8 C7 H7 106.5 . .
C65 C7 H7 106.5 . .
C6 C7 H7 106.5 . .
C13 C8 C9 114.4(14) . .
C13 C8 C7 125.1(16) . .
C9 C8 C7 120.5(15) . .
C10 C9 O4 122.9(14) . .
C10 C9 C8 123.6(14) . .
O4 C9 C8 113.5(13) . .
C9 C10 C11 119.5(14) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
O3 C11 C10 122.2(15) . .
O3 C11 C12 118.5(14) . .
C10 C11 C12 119.3(14) . .
C13 C12 C11 116.4(15) . .
C13 C12 C14 123.2(15) . .
C11 C12 C14 120.4(14) . .
C12 C13 C8 126.8(17) . .
C12 C13 H13 116.6 . .
C8 C13 H13 116.6 . .
C15 C14 C12 115.6(14) . .
C15 C14 C70 116.3(15) . .
C12 C14 C70 107.5(14) . .
C15 C14 H14 105.5 . .
C12 C14 H14 105.5 . .
C70 C14 H14 105.5 . .
C20 C15 C16 114.7(19) . .
C20 C15 C14 125.2(19) . .
C16 C15 C14 120.1(16) . .
C15 C16 O6 117.6(17) . .
C15 C16 C17 121.2(18) . .
O6 C16 C17 121.2(18) . .
C18 C17 C16 125.9(19) . .
C18 C17 H17 117.0 . .
C16 C17 H17 117.0 . .
O5 C18 C17 133.5(17) . .
O5 C18 C19 112.8(16) . .
C17 C18 C19 113.1(17) . .
C20 C19 C18 115.7(16) . .
C20 C19 C21 124.0(17) . .
C18 C19 C21 120.3(16) . .
C15 C20 C19 129(2) . .
C15 C20 H20 115.6 . .
C19 C20 H20 115.6 . .
C19 C21 C75 117.9(14) . .
C19 C21 C22 106.8(13) . .
C75 C21 C22 115.4(13) . .
C19 C21 H21 105.2 . .
C75 C21 H21 105.2 . .
C22 C21 H21 105.2 . .
C23 C22 C27 120.9(15) . .
C23 C22 C21 120.9(16) . .
C27 C22 C21 117.7(14) . .
C22 C23 C24 121.2(17) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C25 C24 C23 114.9(16) . .
C25 C24 C28 121.3(16) . .
C23 C24 C28 123.7(15) . .
C26 C25 C24 124.3(17) . .
C26 C25 O7 122.9(16) . .
C24 C25 O7 112.7(15) . .
C25 C26 C27 121.2(16) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C22 C27 O8 118.0(14) . .
C22 C27 C26 117.2(15) . .
O8 C27 C26 124.8(15) . .
C80 C28 C24 110.4(14) . .
C80 C28 C4 112.9(15) . .
C24 C28 C4 112.1(13) . .
C80 C28 H28 107.0 . .
C24 C28 H28 107.0 . .
C4 C28 H28 107.0 . .
O1 C29 H29A 109.5 . .
O1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 O2 102.1(12) . .
C31 C30 H30A 111.3 . .
O2 C30 H30A 111.3 . .
C31 C30 H30B 111.3 . .
O2 C30 H30B 111.3 . .
H30A C30 H30B 109.2 . .
C32 C31 C36 120.0 . .
C32 C31 C30 113.0(10) . .
C36 C31 C30 126.9(10) . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 C37 120.9(10) . .
C33 C34 C37 119.1(10) . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
O9 C37 O10 121.1(12) . .
O9 C37 C34 120.1(14) . .
O10 C37 C34 117.3(14) . .
O9 C37 Cd2 59.1(7) . 4_545
O10 C37 Cd2 64.7(6) . 4_545
C34 C37 Cd2 175.7(11) . 4_545
O3 C38 H38A 109.5 . .
O3 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O3 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O4 C39 C40 103.0(12) . .
O4 C39 H39A 111.2 . .
C40 C39 H39A 111.2 . .
O4 C39 H39B 111.2 . .
C40 C39 H39B 111.2 . .
H39A C39 H39B 109.1 . .
C45 C40 C41 116.7(17) . .
C45 C40 C39 121.8(17) . .
C41 C40 C39 121.5(15) . .
C42 C43 C44 114.8(15) . .
C42 C43 C46 120.2(17) . .
C44 C43 C46 122.2(17) . .
O11 C46 O12' 108.4(18) . .
O11 C46 O12 125.2(19) . .
O12' C46 O12 39.5(13) . .
O11 C46 C43 119.6(18) . .
O12' C46 C43 120(2) . .
O12 C46 C43 115(2) . .
O11 C46 Cd2 60.2(8) . .
O12' C46 Cd2 61.0(12) . .
O12 C46 Cd2 65.0(13) . .
C43 C46 Cd2 178.9(15) . .
O5 C47 H47A 109.5 . .
O5 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O5 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O6 C48 C49 112.2(13) . .
O6 C48 H48A 109.2 . .
C49 C48 H48A 109.2 . .
O6 C48 H48B 109.2 . .
C49 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
C50 C49 C54 120.0 . .
C50 C49 C48 121.3(8) . .
C54 C49 C48 118.5(9) . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 C55 120.0(10) . .
C51 C52 C55 119.7(11) . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
O13 C55 O14 116.0(16) . .
O13 C55 C52 123.1(17) . .
O14 C55 C52 118.4(17) . .
O13 C55 Cd1 55.2(9) . .
O14 C55 Cd1 61.5(9) . .
C52 C55 Cd1 172.8(11) . .
O7 C56 H56A 109.5 . .
O7 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O7 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O8 C57 C58 112.7(13) . .
O8 C57 H57A 109.1 . .
C58 C57 H57A 109.1 . .
O8 C57 H57B 109.1 . .
C58 C57 H57B 109.1 . .
H57A C57 H57B 107.8 . .
C59' C58 C63' 114(2) . .
C59' C58 C57 124.2(19) . .
C63' C58 C57 120.4(19) . .
C59' C58 C59 46.0(15) . .
C63' C58 C59 102(2) . .
C57 C58 C59 126(2) . .
C59' C58 C63 101(2) . .
C63' C58 C63 36.9(14) . .
C57 C58 C63 114.8(17) . .
C59 C58 C63 119.3(19) . .
C60 C61 C60' 80(2) . .
C60 C61 C62' 76(2) . .
C60' C61 C62' 115(2) . .
C60 C61 C64 117.6(19) . .
C60' C61 C64 124.9(19) . .
C62' C61 C64 119.8(19) . .
C60 C61 C62 106(2) . .
C60' C61 C62 101.1(19) . .
C62' C61 C62 36.2(14) . .
C64 C61 C62 119.5(19) . .
O15 C64 O16 110.5(18) . .
O15 C64 C61 124(2) . .
O16 C64 C61 121.6(18) . .
O15 C64 Cd1 59.1(11) . 4_545
O16 C64 Cd1 58.4(9) . 4_545
C61 C64 Cd1 174.4(12) . 4_545
C7 C65 C66 135.2(13) . .
C7 C65 H65A 103.4 . .
C66 C65 H65A 103.4 . .
C7 C65 H65B 103.4 . .
C66 C65 H65B 103.4 . .
H65A C65 H65B 105.2 . .
C67 C66 C65 102.1(11) . .
C68 C67 C66 95.2(8) . .
C68 C67 C68' 53.6(16) . .
C66 C67 C68' 131.6(17) . .
C68' C68 C67 65.9(18) . .
C68' C68 C69 40.5(16) . .
C67 C68 C69 94.6(8) . .
C69 C68' C68 77(3) . .
C69 C68' C67 116(3) . .
C68 C68' C67 60.5(16) . .
C68' C69 C68 63(2) . .
C71 C70 C14 112.8(14) . .
C71 C70 H70A 109.0 . .
C14 C70 H70A 109.0 . .
C71 C70 H70B 109.0 . .
C14 C70 H70B 109.0 . .
H70A C70 H70B 107.8 . .
C72 C71 C70 116.9(16) . .
C72 C71 H71A 108.1 . .
C70 C71 H71A 108.1 . .
C72 C71 H71B 108.1 . .
C70 C71 H71B 108.1 . .
H71A C71 H71B 107.3 . .
C71 C72 C73 116.1(17) . .
C74 C73 C72 120(2) . .
C76 C75 C21 99.6(11) . .
C76 C75 H75A 111.9 . .
C21 C75 H75A 111.9 . .
C76 C75 H75B 111.9 . .
C21 C75 H75B 111.9 . .
H75A C75 H75B 109.6 . .
C77 C76 C75 102.5(11) . .
C77 C76 H76A 111.3 . .
C75 C76 H76A 111.3 . .
C77 C76 H76B 111.3 . .
C75 C76 H76B 111.3 . .
H76A C76 H76B 109.2 . .
C78 C77 C76 105.2(9) . .
C77 C78 C79 103.9(9) . .
C28 C80 C81 112.4(13) . .
C82 C81 C80 120.9(12) . .
C83 C82 C81 94.7(7) . .
C84 C83 C82 95.8(8) . .
O17 C85 O18 123.6(18) . .
O19 C86 O20 125.7(14) . .
C29 O1 C1 127.2(16) . .
C3 O2 C30 107.2(12) . .
C11 O3 C38 123.6(13) . .
C39 O4 C9 113.6(12) . .
C18 O5 C47 113.4(13) . .
C48 O6 C16 124.5(14) . .
C25 O7 C56 110.6(12) . .
C27 O8 C57 121.8(12) . .
C37 O9 Cd2 92.6(9) . 4_545
C37 O10 Cd2 86.7(8) . 4_545
C46 O11 Cd2 92.1(10) . .
O12' O12 C46 69(2) . .
O12' O12 Cd2 73(2) . .
C46 O12 Cd2 85.3(15) . .
O12 O12' C46 71(2) . .
O12 O12' Cd2 85(2) . .
C46 O12' Cd2 89.7(14) . .
C55 O13 Cd1 99.4(11) . .
C55 O14 Na1 141.5(12) . 1_565
C55 O14 Cd1 90.4(11) . .
Na1 O14 Cd1 90.5(5) 1_565 .
C64 O16 Cd1 93.8(11) . 4_545
C85 O17 Cd1 120.8(12) . .
C85 O18 Cd2 118.9(12) . 2_545
C85 O18 Na1 124.0(13) . .
Cd2 O18 Na1 97.8(4) 2_545 .
C86 O19 Cd1 121.3(10) . .
C86 O20 Cd2 123.2(10) . 2
C86 O20 Na1 138.8(10) . 1_565
Cd2 O20 Na1 97.8(4) 2 1_565
C64 O15 Cd1 96.3(14) . 4_545
C64 O15 Na1 138.7(16) . 4_535
Cd1 O15 Na1 88.9(4) 4_545 4_535
C87 O21 Na1 126.8(18) . .
O21 C87 O22 111(3) . .
C40 C41 C42 125.8(16) . .
C40 C41 H41 117.1 . .
C42 C41 H41 117.1 . .
C41 C42 C43 118.0(16) . .
C41 C42 H42 121.0 . .
C43 C42 H42 121.0 . .
C45 C44 C43 116.2(16) . .
C45 C44 H44 121.9 . .
C43 C44 H44 121.9 . .
C40 C45 C44 122.1(17) . .
C40 C45 H45 119.0 . .
C44 C45 H45 119.0 . .
C58 C59 C60 111(2) . .
C61 C60 C59 108(2) . .
C63 C62 C61 123(2) . .
C62 C63 C58 113(2) . .
C60' C59' C58 121(3) . .
C61 C60' C59' 125(3) . .
C63' C62' C61 118(3) . .
C62' C63' C58 124(3) . .
C88 N1 C89 79.7(6) . .
H1A O1W H1B 107.5(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O19 2.173(10) .
Cd1 O17 2.288(11) .
Cd1 O13 2.292(13) .
Cd1 O16 2.312(12) 4_444
Cd1 O15 2.338(12) 4_444
Cd1 O14 2.421(16) .
Cd1 C64 2.708(18) 4_444
Cd1 C55 2.754(16) .
Cd1 Na1 3.432(8) 1_565
Cd2 O20 2.229(11) 2_554
Cd2 O18 2.231(10) 2_544
Cd2 O9 2.242(13) 4_444
Cd2 O11 2.309(9) .
Cd2 O12' 2.33(2) .
Cd2 O10 2.366(11) 4_444
Cd2 O12 2.42(2) .
Cd2 C37 2.612(10) 4_444
Cd2 C46 2.659(18) .
Cd2 Na1 3.552(7) 2_544
Na1 O2W 2.147(15) .
Na1 O14 2.413(17) 1_545
Na1 O18 2.479(13) .
Na1 O20 2.481(12) 1_545
Na1 O15 2.556(18) 4_434
Na1 O21 2.81(2) .
Na1 Cd1 3.432(8) 1_545
Na1 Cd2 3.552(7) 2_545
C1 C6 1.24(2) .
C1 O1 1.52(2) .
C1 C2 1.53(2) .
C2 C3 1.34(3) .
C2 H2 0.9300 .
C3 C4 1.36(3) .
C3 O2 1.42(2) .
C4 C5 1.47(2) .
C4 C28 1.59(2) .
C5 C6 1.34(2) .
C5 H5 0.9300 .
C6 C7 1.50(2) .
C7 C8 1.43(2) .
C7 C65 1.491(9) .
C7 H7 0.9800 .
C8 C13 1.40(2) .
C8 C9 1.43(2) .
C9 C10 1.33(2) .
C9 O4 1.391(18) .
C10 C11 1.42(2) .
C10 H10 0.9300 .
C11 O3 1.320(19) .
C11 C12 1.46(2) .
C12 C13 1.32(2) .
C12 C14 1.52(2) .
C13 H13 0.9300 .
C14 C15 1.44(2) .
C14 C70 1.59(2) .
C14 H14 0.9800 .
C15 C20 1.263(19) .
C15 C16 1.35(3) .
C16 O6 1.38(2) .
C16 C17 1.38(2) .
C17 C18 1.30(2) .
C17 H17 0.9300 .
C18 O5 1.285(19) .
C18 C19 1.48(2) .
C19 C20 1.40(2) .
C19 C21 1.55(2) .
C20 H20 0.9300 .
C21 C75 1.59(2) .
C21 C22 1.62(2) .
C21 H21 0.9800 .
C22 C23 1.32(2) .
C22 C27 1.36(2) .
C23 C24 1.45(2) .
C23 H23 0.9300 .
C24 C25 1.33(2) .
C24 C28 1.50(2) .
C25 C26 1.28(2) .
C25 O7 1.43(2) .
C26 C27 1.40(2) .
C26 H26 0.9300 .
C27 O8 1.36(2) .
C28 C80 1.493(10) .
C28 H28 0.9800 .
C29 O1 1.36(2) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.482(16) .
C30 O2 1.60(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 C37 1.552(9) .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O9 1.240(19) .
C37 O10 1.249(19) .
C37 Cd2 2.612(10) 4_545
C38 O3 1.349(19) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 O4 1.368(19) .
C39 C40 1.63(2) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C45 1.27(2) .
C40 C41 1.30(2) .
C43 C42 1.38(2) .
C43 C44 1.41(2) .
C43 C46 1.48(2) .
C46 O11 1.24(2) .
C46 O12' 1.30(3) .
C46 O12 1.32(3) .
C47 O5 1.48(2) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 O6 1.278(19) .
C48 C49 1.528(15) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C50 H50 0.9300 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 C55 1.400(16) .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O13 1.20(2) .
C55 O14 1.29(2) .
C56 O7 1.52(2) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 O8 1.393(19) .
C57 C58 1.39(2) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59' 1.38(3) .
C58 C63' 1.38(4) .
C58 C59 1.39(3) .
C58 C63 1.50(3) .
C61 C60 1.24(3) .
C61 C60' 1.35(3) .
C61 C62' 1.43(3) .
C61 C64 1.46(2) .
C61 C62 1.48(3) .
C64 O15 1.13(2) .
C64 O16 1.27(2) .
C64 Cd1 2.708(18) 4_545
C65 C66 1.507(9) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.500(9) .
C67 C68 1.487(10) .
C67 C68' 1.56(4) .
C68 C68' 1.38(4) .
C68 C69 1.502(10) .
C68' C69 1.00(4) .
C70 C71 1.533(19) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.35(2) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.489(10) .
C73 C74 1.23(3) .
C75 C76 1.557(9) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 C77 1.496(9) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.299(17) .
C78 C79 1.484(10) .
C80 C81 1.509(9) .
C81 C82 1.500(9) .
C82 C83 1.486(9) .
C83 C84 1.483(10) .
C85 O17 1.15(2) .
C85 O18 1.28(2) .
C86 O19 1.274(19) .
C86 O20 1.282(18) .
O9 Cd2 2.242(13) 4_545
O10 Cd2 2.366(11) 4_545
O12 O12' 0.89(2) .
O14 Na1 2.413(17) 1_565
O16 Cd1 2.312(12) 4_545
O18 Cd2 2.231(10) 2_545
O20 Cd2 2.229(11) 2
O20 Na1 2.481(12) 1_565
O15 Cd1 2.338(12) 4_545
O15 Na1 2.556(17) 4_535
O21 C87 1.19(3) .
O22 C87 1.242(10) .
C89 N1 1.709(10) .
C88 N1 1.706(10) .
C41 C42 1.34(2) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C44 C45 1.39(2) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C59 C60 1.66(4) .
C62 C63 1.39(4) .
C59' C60' 1.35(4) .
C62' C63' 1.35(4) .
O1W H1A 0.982(10) .
O1W H1B 0.903(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C39 H39A O13 0.97 2.59 3.56(2) 172.5 1_565
C39 H39B O2W 0.97 2.37 3.30(3) 160.6 1_565
C57 H57A O9 0.97 2.52 3.38(2) 148.4 1_565
O1W H1A O10 0.982(10) 1.81(9) 2.450(13) 120(7) 4_444
O1W H1B O17 0.903(10) 1.66(6) 2.434(13) 142(9) 2_544
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
C6 C1 C2 C3 -15(3) . .
O1 C1 C2 C3 179.8(14) . .
C1 C2 C3 C4 7(3) . .
C1 C2 C3 O2 -170.5(15) . .
C2 C3 C4 C5 2(3) . .
O2 C3 C4 C5 179.5(13) . .
C2 C3 C4 C28 178.6(16) . .
O2 C3 C4 C28 -4(2) . .
C3 C4 C5 C6 -6(3) . .
C28 C4 C5 C6 177.0(14) . .
O1 C1 C6 C5 174.6(14) . .
C2 C1 C6 C5 12(3) . .
O1 C1 C6 C7 -6(3) . .
C2 C1 C6 C7 -168.8(15) . .
C4 C5 C6 C1 0(3) . .
C4 C5 C6 C7 -179.7(15) . .
C1 C6 C7 C8 75(2) . .
C5 C6 C7 C8 -106(2) . .
C1 C6 C7 C65 -159.1(16) . .
C5 C6 C7 C65 20(2) . .
C65 C7 C8 C13 -102(2) . .
C6 C7 C8 C13 25(3) . .
C65 C7 C8 C9 82(2) . .
C6 C7 C8 C9 -151.6(18) . .
C13 C8 C9 C10 -3(3) . .
C7 C8 C9 C10 173.7(17) . .
C13 C8 C9 O4 -179.8(16) . .
C7 C8 C9 O4 -3(2) . .
O4 C9 C10 C11 -179.7(17) . .
C8 C9 C10 C11 4(3) . .
C9 C10 C11 O3 178.2(17) . .
C9 C10 C11 C12 -2(3) . .
O3 C11 C12 C13 179.1(18) . .
C10 C11 C12 C13 -1(3) . .
O3 C11 C12 C14 -1(3) . .
C10 C11 C12 C14 178.8(17) . .
C11 C12 C13 C8 2(3) . .
C14 C12 C13 C8 -177.9(18) . .
C9 C8 C13 C12 0(3) . .
C7 C8 C13 C12 -176.4(19) . .
C13 C12 C14 C15 -27(3) . .
C11 C12 C14 C15 152.9(17) . .
C13 C12 C14 C70 104(2) . .
C11 C12 C14 C70 -75(2) . .
C12 C14 C15 C20 103(2) . .
C70 C14 C15 C20 -24(2) . .
C12 C14 C15 C16 -75(2) . .
C70 C14 C15 C16 157.4(16) . .
C20 C15 C16 O6 -169.8(14) . .
C14 C15 C16 O6 9(2) . .
C20 C15 C16 C17 7(3) . .
C14 C15 C16 C17 -174.8(15) . .
C15 C16 C17 C18 -10(3) . .
O6 C16 C17 C18 166.1(15) . .
C16 C17 C18 O5 177.4(17) . .
C16 C17 C18 C19 8(3) . .
O5 C18 C19 C20 -174.6(14) . .
C17 C18 C19 C20 -3(2) . .
O5 C18 C19 C21 4(2) . .
C17 C18 C19 C21 175.5(14) . .
C16 C15 C20 C19 -2(3) . .
C14 C15 C20 C19 179.3(15) . .
C18 C19 C20 C15 0(3) . .
C21 C19 C20 C15 -177.7(16) . .
C20 C19 C21 C75 14(2) . .
C18 C19 C21 C75 -164.1(14) . .
C20 C19 C21 C22 -117.8(17) . .
C18 C19 C21 C22 64(2) . .
C19 C21 C22 C23 40(2) . .
C75 C21 C22 C23 -93(2) . .
C19 C21 C22 C27 -147.4(18) . .
C75 C21 C22 C27 80(2) . .
C27 C22 C23 C24 1(3) . .
C21 C22 C23 C24 173.0(17) . .
C22 C23 C24 C25 3(3) . .
C22 C23 C24 C28 179.2(19) . .
C23 C24 C25 C26 -5(3) . .
C28 C24 C25 C26 178(2) . .
C23 C24 C25 O7 178.4(17) . .
C28 C24 C25 O7 2(3) . .
C24 C25 C26 C27 4(3) . .
O7 C25 C26 C27 -179.8(17) . .
C23 C22 C27 O8 175.5(19) . .
C21 C22 C27 O8 3(3) . .
C23 C22 C27 C26 -2(3) . .
C21 C22 C27 C26 -174.5(16) . .
C25 C26 C27 C22 0(3) . .
C25 C26 C27 O8 -177.6(19) . .
C25 C24 C28 C80 -81(2) . .
C23 C24 C28 C80 103(2) . .
C25 C24 C28 C4 152.5(19) . .
C23 C24 C28 C4 -24(3) . .
C3 C4 C28 C80 158.6(16) . .
C5 C4 C28 C80 -25(2) . .
C3 C4 C28 C24 -76(2) . .
C5 C4 C28 C24 100.4(19) . .
O2 C30 C31 C32 -136.1(9) . .
O2 C30 C31 C36 41.1(15) . .
C36 C31 C32 C33 0.0 . .
C30 C31 C32 C33 177.4(10) . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C32 C33 C34 C37 -179.8(11) . .
C33 C34 C35 C36 0.0 . .
C37 C34 C35 C36 179.8(12) . .
C34 C35 C36 C31 0.0 . .
C32 C31 C36 C35 0.0 . .
C30 C31 C36 C35 -177.0(12) . .
C35 C34 C37 O9 162.2(14) . .
C33 C34 C37 O9 -18(2) . .
C35 C34 C37 O10 -4(2) . .
C33 C34 C37 O10 175.9(12) . .
C35 C34 C37 Cd2 -121(16) . 4_545
C33 C34 C37 Cd2 59(17) . 4_545
O4 C39 C40 C45 40(2) . .
O4 C39 C40 C41 -141.5(19) . .
C42 C43 C46 O11 25(3) . .
C44 C43 C46 O11 -175.3(18) . .
C42 C43 C46 O12' -113(3) . .
C44 C43 C46 O12' 47(3) . .
C42 C43 C46 O12 -158(2) . .
C44 C43 C46 O12 2(3) . .
C42 C43 C46 Cd2 101(99) . .
C44 C43 C46 Cd2 -99(99) . .
O20 Cd2 C46 O11 39.5(12) 2_554 .
O18 Cd2 C46 O11 134.9(10) 2_544 .
O9 Cd2 C46 O11 -61.5(12) 4_444 .
O12' Cd2 C46 O11 -137(2) . .
O10 Cd2 C46 O11 -117.6(11) 4_444 .
O12 Cd2 C46 O11 178(2) . .
C37 Cd2 C46 O11 -91.9(12) 4_444 .
Na1 Cd2 C46 O11 92.6(11) 2_544 .
O20 Cd2 C46 O12' 176.7(14) 2_554 .
O18 Cd2 C46 O12' -87.8(15) 2_544 .
O9 Cd2 C46 O12' 75.8(16) 4_444 .
O11 Cd2 C46 O12' 137(2) . .
O10 Cd2 C46 O12' 19.7(15) 4_444 .
O12 Cd2 C46 O12' -44.4(14) . .
C37 Cd2 C46 O12' 45.4(16) 4_444 .
Na1 Cd2 C46 O12' -130.1(14) 2_544 .
O20 Cd2 C46 O12 -138.9(13) 2_554 .
O18 Cd2 C46 O12 -43.4(15) 2_544 .
O9 Cd2 C46 O12 120.2(13) 4_444 .
O11 Cd2 C46 O12 -178(2) . .
O12' Cd2 C46 O12 44.4(14) . .
O10 Cd2 C46 O12 64.1(14) 4_444 .
C37 Cd2 C46 O12 89.8(14) 4_444 .
Na1 Cd2 C46 O12 -85.7(15) 2_544 .
O20 Cd2 C46 C43 -38(99) 2_554 .
O18 Cd2 C46 C43 58(99) 2_544 .
O9 Cd2 C46 C43 -139(99) 4_444 .
O11 Cd2 C46 C43 -77(99) . .
O12' Cd2 C46 C43 145(100) . .
O10 Cd2 C46 C43 165(100) 4_444 .
O12 Cd2 C46 C43 101(99) . .
C37 Cd2 C46 C43 -169(100) 4_444 .
Na1 Cd2 C46 C43 15(99) 2_544 .
O6 C48 C49 C50 172.0(8) . .
O6 C48 C49 C54 -3.5(13) . .
C54 C49 C50 C51 0.0 . .
C48 C49 C50 C51 -175.4(9) . .
C49 C50 C51 C52 0.0 . .
C50 C51 C52 C53 0.0 . .
C50 C51 C52 C55 -173.9(11) . .
C51 C52 C53 C54 0.0 . .
C55 C52 C53 C54 173.9(11) . .
C52 C53 C54 C49 0.0 . .
C50 C49 C54 C53 0.0 . .
C48 C49 C54 C53 175.5(9) . .
C53 C52 C55 O13 -158.8(15) . .
C51 C52 C55 O13 15(2) . .
C53 C52 C55 O14 2.7(19) . .
C51 C52 C55 O14 176.6(12) . .
C53 C52 C55 Cd1 -85(11) . .
C51 C52 C55 Cd1 89(11) . .
O19 Cd1 C55 O13 122.2(13) . .
O17 Cd1 C55 O13 28.9(14) . .
O16 Cd1 C55 O13 -80.2(14) 4_444 .
O15 Cd1 C55 O13 -133.5(13) 4_444 .
O14 Cd1 C55 O13 170.1(19) . .
C64 Cd1 C55 O13 -107.7(14) 4_444 .
Na1 Cd1 C55 O13 -161.8(14) 1_565 .
O19 Cd1 C55 O14 -47.9(11) . .
O17 Cd1 C55 O14 -141.2(9) . .
O13 Cd1 C55 O14 -170.1(19) . .
O16 Cd1 C55 O14 109.7(10) 4_444 .
O15 Cd1 C55 O14 56.4(11) 4_444 .
C64 Cd1 C55 O14 82.2(11) 4_444 .
Na1 Cd1 C55 O14 28.1(9) 1_565 .
O19 Cd1 C55 C52 43(11) . .
O17 Cd1 C55 C52 -50(11) . .
O13 Cd1 C55 C52 -79(11) . .
O16 Cd1 C55 C52 -159(10) 4_444 .
O15 Cd1 C55 C52 148(11) 4_444 .
O14 Cd1 C55 C52 91(11) . .
C64 Cd1 C55 C52 173(11) 4_444 .
Na1 Cd1 C55 C52 119(11) 1_565 .
O8 C57 C58 C59' 111(2) . .
O8 C57 C58 C63' -82(3) . .
O8 C57 C58 C59 54(3) . .
O8 C57 C58 C63 -123.7(19) . .
C60 C61 C64 O15 40(3) . .
C60' C61 C64 O15 -58(3) . .
C62' C61 C64 O15 129(3) . .
C62 C61 C64 O15 171(2) . .
C60 C61 C64 O16 -115(2) . .
C60' C61 C64 O16 148(2) . .
C62' C61 C64 O16 -26(3) . .
C62 C61 C64 O16 16(3) . .
C60 C61 C64 Cd1 157(15) . 4_545
C60' C61 C64 Cd1 59(17) . 4_545
C62' C61 C64 Cd1 -114(16) . 4_545
C62 C61 C64 Cd1 -72(16) . 4_545
C8 C7 C65 C66 -177.8(16) . .
C6 C7 C65 C66 53(2) . .
C7 C65 C66 C67 90(2) . .
C65 C66 C67 C68 141.6(12) . .
C65 C66 C67 C68' -174(2) . .
C66 C67 C68 C68' 140(2) . .
C66 C67 C68 C69 110.2(15) . .
C68' C67 C68 C69 -29.4(19) . .
C67 C68 C68' C69 -131(3) . .
C69 C68 C68' C67 131(3) . .
C68 C67 C68' C69 55(3) . .
C66 C67 C68' C69 -5(5) . .
C66 C67 C68' C68 -60(3) . .
C67 C68' C69 C68 -47(2) . .
C67 C68 C69 C68' 44(3) . .
C15 C14 C70 C71 -58.2(19) . .
C12 C14 C70 C71 170.4(14) . .
C14 C70 C71 C72 170.8(16) . .
C70 C71 C72 C73 65(2) . .
C71 C72 C73 C74 49(3) . .
C19 C21 C75 C76 78.3(16) . .
C22 C21 C75 C76 -153.9(14) . .
C21 C75 C76 C77 178.1(13) . .
C75 C76 C77 C78 -176.9(15) . .
C76 C77 C78 C79 34(2) . .
C24 C28 C80 C81 162.6(14) . .
C4 C28 C80 C81 -71.0(18) . .
C28 C80 C81 C82 -162.9(15) . .
C80 C81 C82 C83 -44.3(18) . .
C81 C82 C83 C84 99.8(14) . .
C6 C1 O1 C29 -166.9(19) . .
C2 C1 O1 C29 -1(2) . .
C2 C3 O2 C30 -34(2) . .
C4 C3 O2 C30 148.4(15) . .
C31 C30 O2 C3 -155.9(13) . .
C10 C11 O3 C38 1(3) . .
C12 C11 O3 C38 -179.4(19) . .
C40 C39 O4 C9 167.3(15) . .
C10 C9 O4 C39 9(2) . .
C8 C9 O4 C39 -173.9(16) . .
C17 C18 O5 C47 -3(3) . .
C19 C18 O5 C47 166.9(13) . .
C49 C48 O6 C16 -171.3(12) . .
C15 C16 O6 C48 167.9(14) . .
C17 C16 O6 C48 -9(2) . .
C26 C25 O7 C56 13(3) . .
C24 C25 O7 C56 -170.8(18) . .
C22 C27 O8 C57 -163.3(18) . .
C26 C27 O8 C57 14(3) . .
C58 C57 O8 C27 175.5(17) . .
O10 C37 O9 Cd2 -19.4(19) . 4_545
C34 C37 O9 Cd2 175.1(13) . 4_545
O9 C37 O10 Cd2 18.3(18) . 4_545
C34 C37 O10 Cd2 -175.7(13) . 4_545
O12' C46 O11 Cd2 -38.7(18) . .
O12 C46 O11 Cd2 2(2) . .
C43 C46 O11 Cd2 178.8(16) . .
O20 Cd2 O11 C46 -146.3(11) 2_554 .
O18 Cd2 O11 C46 -56.0(13) 2_544 .
O9 Cd2 O11 C46 124.6(12) 4_444 .
O12' Cd2 O11 C46 24.7(13) . .
O10 Cd2 O11 C46 68.2(12) 4_444 .
O12 Cd2 O11 C46 -1.0(13) . .
C37 Cd2 O11 C46 98.4(12) 4_444 .
Na1 Cd2 O11 C46 -111.3(11) 2_544 .
O11 C46 O12 O12' -76(3) . .
C43 C46 O12 O12' 107(3) . .
Cd2 C46 O12 O12' -74(2) . .
O11 C46 O12 Cd2 -2(2) . .
O12' C46 O12 Cd2 74(2) . .
C43 C46 O12 Cd2 -178.9(15) . .
O20 Cd2 O12 O12' 130.5(19) 2_554 .
O18 Cd2 O12 O12' -152(2) 2_544 .
O9 Cd2 O12 O12' -5(2) 4_444 .
O11 Cd2 O12 O12' 71(2) . .
O10 Cd2 O12 O12' -46(2) 4_444 .
C37 Cd2 O12 O12' -31(2) 4_444 .
C46 Cd2 O12 O12' 70(2) . .
Na1 Cd2 O12 O12' -172.8(19) 2_544 .
O20 Cd2 O12 C46 60.9(17) 2_554 .
O18 Cd2 O12 C46 138.9(14) 2_544 .
O9 Cd2 O12 C46 -74.4(15) 4_444 .
O11 Cd2 O12 C46 0.9(12) . .
O12' Cd2 O12 C46 -70(2) . .
O10 Cd2 O12 C46 -116.0(14) 4_444 .
C37 Cd2 O12 C46 -100.8(14) 4_444 .
Na1 Cd2 O12 C46 117.6(12) 2_544 .
Cd2 O12 O12' C46 -91.3(12) . .
C46 O12 O12' Cd2 91.3(12) . .
O11 C46 O12' O12 123(2) . .
C43 C46 O12' O12 -94(3) . .
Cd2 C46 O12' O12 85(2) . .
O11 C46 O12' Cd2 38.4(16) . .
O12 C46 O12' Cd2 -85(2) . .
C43 C46 O12' Cd2 -179.3(15) . .
O20 Cd2 O12' O12 -77(3) 2_554 .
O18 Cd2 O12' O12 29(2) 2_544 .
O9 Cd2 O12' O12 176(2) 4_444 .
O11 Cd2 O12' O12 -95(2) . .
O10 Cd2 O12' O12 130(2) 4_444 .
C37 Cd2 O12' O12 150(2) 4_444 .
C46 Cd2 O12' O12 -71(2) . .
Na1 Cd2 O12' O12 11(3) 2_544 .
O20 Cd2 O12' C46 -6(2) 2_554 .
O18 Cd2 O12' C46 100.6(15) 2_544 .
O9 Cd2 O12' C46 -112.8(14) 4_444 .
O11 Cd2 O12' C46 -23.3(12) . .
O10 Cd2 O12' C46 -159.0(16) 4_444 .
O12 Cd2 O12' C46 71(2) . .
C37 Cd2 O12' C46 -138.2(15) 4_444 .
Na1 Cd2 O12' C46 81.9(17) 2_544 .
O14 C55 O13 Cd1 9.7(18) . .
C52 C55 O13 Cd1 171.6(13) . .
O19 Cd1 O13 C55 -71.6(14) . .
O17 Cd1 O13 C55 -153.2(13) . .
O16 Cd1 O13 C55 114.9(13) 4_444 .
O15 Cd1 O13 C55 56.2(15) 4_444 .
O14 Cd1 O13 C55 -5.8(11) . .
C64 Cd1 O13 C55 83.6(14) 4_444 .
Na1 Cd1 O13 C55 16.9(13) 1_565 .
O13 C55 O14 Na1 -100(2) . 1_565
C52 C55 O14 Na1 97(2) . 1_565
Cd1 C55 O14 Na1 -91.3(19) . 1_565
O13 C55 O14 Cd1 -9.0(17) . .
C52 C55 O14 Cd1 -171.8(13) . .
O19 Cd1 O14 C55 137.5(10) . .
O17 Cd1 O14 C55 51.1(12) . .
O13 Cd1 O14 C55 5.3(10) . .
O16 Cd1 O14 C55 -92.1(11) 4_444 .
O15 Cd1 O14 C55 -127.5(10) 4_444 .
C64 Cd1 O14 C55 -107.0(10) 4_444 .
Na1 Cd1 O14 C55 -141.5(12) 1_565 .
O19 Cd1 O14 Na1 -80.9(5) . 1_565
O17 Cd1 O14 Na1 -167.3(4) . 1_565
O13 Cd1 O14 Na1 146.8(7) . 1_565
O16 Cd1 O14 Na1 49.4(7) 4_444 1_565
O15 Cd1 O14 Na1 14.0(5) 4_444 1_565
C64 Cd1 O14 Na1 34.5(6) 4_444 1_565
C55 Cd1 O14 Na1 141.5(12) . 1_565
O15 C64 O16 Cd1 29.1(17) . 4_545
C61 C64 O16 Cd1 -173.4(14) . 4_545
O18 C85 O17 Cd1 174.7(16) . .
O19 Cd1 O17 C85 179.6(18) . .
O13 Cd1 O17 C85 -54.0(18) . .
O16 Cd1 O17 C85 63.5(18) 4_444 .
O15 Cd1 O17 C85 88.9(19) 4_444 .
O14 Cd1 O17 C85 -89.1(18) . .
C64 Cd1 O17 C85 66.4(18) 4_444 .
C55 Cd1 O17 C85 -65.9(18) . .
Na1 Cd1 O17 C85 -151.7(18) 1_565 .
O17 C85 O18 Cd2 20(3) . 2_545
O17 C85 O18 Na1 143.5(19) . .
O2W Na1 O18 C85 37.8(16) . .
O14 Na1 O18 C85 144.0(15) 1_545 .
O20 Na1 O18 C85 -145.8(15) 1_545 .
O15 Na1 O18 C85 -106.4(17) 4_434 .
O21 Na1 O18 C85 -64.5(15) . .
Cd1 Na1 O18 C85 -175.4(14) 1_545 .
Cd2 Na1 O18 C85 -132.9(16) 2_545 .
O2W Na1 O18 Cd2 170.6(8) . 2_545
O14 Na1 O18 Cd2 -83.1(5) 1_545 2_545
O20 Na1 O18 Cd2 -12.9(4) 1_545 2_545
O15 Na1 O18 Cd2 26.5(11) 4_434 2_545
O21 Na1 O18 Cd2 68.4(5) . 2_545
Cd1 Na1 O18 Cd2 -42.6(6) 1_545 2_545
O20 C86 O19 Cd1 -9(2) . .
O17 Cd1 O19 C86 174.3(12) . .
O13 Cd1 O19 C86 90.3(12) . .
O16 Cd1 O19 C86 -96.1(12) 4_444 .
O15 Cd1 O19 C86 -48.5(12) 4_444 .
O14 Cd1 O19 C86 43.1(12) . .
C64 Cd1 O19 C86 -65.6(12) 4_444 .
C55 Cd1 O19 C86 63.6(12) . .
Na1 Cd1 O19 C86 -0.9(11) 1_565 .
O19 C86 O20 Cd2 -165.0(11) . 2
O19 C86 O20 Na1 22(2) . 1_565
O16 C64 O15 Cd1 -28.9(17) . 4_545
C61 C64 O15 Cd1 174.2(16) . 4_545
O16 C64 O15 Na1 -124.5(18) . 4_535
C61 C64 O15 Na1 78(3) . 4_535
Cd1 C64 O15 Na1 -95.7(18) 4_545 4_535
O2W Na1 O21 C87 -40(2) . .
O14 Na1 O21 C87 154(2) 1_545 .
O18 Na1 O21 C87 49(2) . .
O20 Na1 O21 C87 126(2) 1_545 .
O15 Na1 O21 C87 -151(2) 4_434 .
Cd1 Na1 O21 C87 -176(2) 1_545 .
Cd2 Na1 O21 C87 88(2) 2_545 .
Na1 O21 C87 O22 -178.0(14) . .
C45 C40 C41 C42 -2(3) . .
C39 C40 C41 C42 179.8(17) . .
C40 C41 C42 C43 5(3) . .
C44 C43 C42 C41 9(3) . .
C46 C43 C42 C41 170.7(17) . .
C42 C43 C44 C45 -25(2) . .
C46 C43 C44 C45 174.0(17) . .
C41 C40 C45 C44 -16(3) . .
C39 C40 C45 C44 162.1(17) . .
C43 C44 C45 C40 30(3) . .
C59' C58 C59 C60 101(3) . .
C63' C58 C59 C60 -11(3) . .
C57 C58 C59 C60 -153.7(19) . .
C63 C58 C59 C60 24(3) . .
C60' C61 C60 C59 -31(2) . .
C62' C61 C60 C59 88(2) . .
C64 C61 C60 C59 -155.3(19) . .
C62 C61 C60 C59 68(2) . .
C58 C59 C60 C61 -60(3) . .
C60 C61 C62 C63 -52(3) . .
C60' C61 C62 C63 30(3) . .
C62' C61 C62 C63 -87(4) . .
C64 C61 C62 C63 172(2) . .
C61 C62 C63 C58 17(4) . .
C59' C58 C63 C62 -52(3) . .
C63' C58 C63 C62 63(3) . .
C57 C58 C63 C62 171(2) . .
C59 C58 C63 C62 -7(3) . .
C63' C58 C59' C60' 8(4) . .
C57 C58 C59' C60' 175(2) . .
C59 C58 C59' C60' -75(3) . .
C63 C58 C59' C60' 45(3) . .
C60 C61 C60' C59' 61(3) . .
C62' C61 C60' C59' -8(4) . .
C64 C61 C60' C59' 178(2) . .
C62 C61 C60' C59' -44(3) . .
C58 C59' C60' C61 6(5) . .
C60 C61 C62' C63' -75(3) . .
C60' C61 C62' C63' -3(4) . .
C64 C61 C62' C63' 171(2) . .
C62 C61 C62' C63' 71(3) . .
C61 C62' C63' C58 18(5) . .
C59' C58 C63' C62' -20(4) . .
C57 C58 C63' C62' 172(3) . .
C59 C58 C63' C62' 27(4) . .
C63 C58 C63' C62' -96(4) . .
