#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:12:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180416 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/85/7208547.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_7208547
loop_
_publ_author_name
'Liu, Ying-Ying'
'Chen, Chun'
'Ma, Jian-Fang'
'Yang, Jin'
_publ_section_title
;
 A series of complexes constructed by different calix[4]arene derivatives
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6201
_journal_paper_doi               10.1039/c2ce25650a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C152 H144 N6 Na6 O59 Zn6'
_chemical_formula_weight         3528.89
_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                115.964(2)
_cell_angle_beta                 96.529(7)
_cell_angle_gamma                103.069(5)
_cell_formula_units_Z            1
_cell_length_a                   14.772(5)
_cell_length_b                   17.442(4)
_cell_length_c                   17.887(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3915(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.950
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8306
_exptl_absorpt_correction_T_min  0.7783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         13139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0399
_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)+(0.0714P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                8965
_reflns_number_total             13139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25650a.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208547
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
Zn1 Zn 0.77686(3) 0.37355(3) -0.10723(2) 0.03713(12) Uani 1 1 d .
Zn2 Zn 0.55112(3) -0.07780(2) 0.10284(2) 0.03147(11) Uani 1 1 d .
Zn3 Zn 0.93473(3) 0.46553(3) 0.06223(3) 0.05048(14) Uani 1 1 d .
Na1 Na 0.65843(9) 0.27860(8) 0.20679(8) 0.0331(3) Uani 1 1 d .
Na2 Na 0.17884(9) -0.17849(8) 0.24707(8) 0.0340(3) Uani 1 1 d .
Na3 Na 0.33853(11) -0.09395(11) -0.03401(9) 0.0566(4) Uani 1 1 d .
C1 C 0.6401(2) 0.4800(2) 0.22687(19) 0.0288(7) Uani 1 1 d .
C2 C 0.7180(2) 0.5563(2) 0.27593(19) 0.0319(8) Uani 1 1 d .
C3 C 0.7003(3) 0.6372(2) 0.3221(2) 0.0426(9) Uani 1 1 d .
H3 H 0.7514 0.6895 0.3546 0.051 Uiso 1 1 calc R
C4 C 0.6073(3) 0.6407(2) 0.3203(2) 0.0444(9) Uani 1 1 d .
H4 H 0.5962 0.6956 0.3487 0.053 Uiso 1 1 calc R
C5 C 0.5324(3) 0.5637(2) 0.2768(2) 0.0405(9) Uani 1 1 d .
H5 H 0.4705 0.5667 0.2781 0.049 Uiso 1 1 calc R
C6 C 0.5457(2) 0.4802(2) 0.23001(19) 0.0318(7) Uani 1 1 d .
C7 C 0.4599(2) 0.3957(2) 0.1921(2) 0.0368(8) Uani 1 1 d .
H7A H 0.4748 0.3458 0.1488 0.044 Uiso 1 1 calc R
H7B H 0.4053 0.4045 0.1650 0.044 Uiso 1 1 calc R
C8 C 0.4359(2) 0.3752(2) 0.2635(2) 0.0367(8) Uani 1 1 d .
C9 C 0.3920(3) 0.4271(3) 0.3224(3) 0.0525(11) Uani 1 1 d .
H9 H 0.3691 0.4686 0.3135 0.063 Uiso 1 1 calc R
C10 C 0.3822(3) 0.4175(3) 0.3939(3) 0.0557(11) Uani 1 1 d .
H10 H 0.3522 0.4524 0.4325 0.067 Uiso 1 1 calc R
C11 C 0.4160(3) 0.3575(3) 0.4084(2) 0.0505(10) Uani 1 1 d .
H11 H 0.4115 0.3540 0.4583 0.061 Uiso 1 1 calc R
C12 C 0.4571(2) 0.3011(2) 0.3498(2) 0.0359(8) Uani 1 1 d .
C13 C 0.4618(2) 0.3099(2) 0.2762(2) 0.0307(8) Uani 1 1 d .
C14 C 0.4963(3) 0.2363(2) 0.3676(2) 0.0424(9) Uani 1 1 d .
H14A H 0.4500 0.2043 0.3867 0.051 Uiso 1 1 calc R
H14B H 0.5067 0.1926 0.3153 0.051 Uiso 1 1 calc R
C15 C 0.5891(3) 0.2848(2) 0.4352(2) 0.0378(8) Uani 1 1 d .
C16 C 0.5906(3) 0.3216(3) 0.5231(2) 0.0490(10) Uani 1 1 d .
H16 H 0.5333 0.3125 0.5396 0.059 Uiso 1 1 calc R
C17 C 0.6751(3) 0.3707(3) 0.5847(2) 0.0530(11) Uani 1 1 d .
H17 H 0.6750 0.3915 0.6423 0.064 Uiso 1 1 calc R
C18 C 0.7600(3) 0.3894(2) 0.5618(2) 0.0454(9) Uani 1 1 d .
H18 H 0.8161 0.4259 0.6043 0.055 Uiso 1 1 calc R
C19 C 0.7631(3) 0.3541(2) 0.4755(2) 0.0383(8) Uani 1 1 d .
C20 C 0.6771(3) 0.2986(2) 0.4147(2) 0.0340(8) Uani 1 1 d .
C21 C 0.8542(3) 0.3794(2) 0.4493(2) 0.0435(9) Uani 1 1 d .
H21A H 0.8520 0.3318 0.3936 0.052 Uiso 1 1 calc R
H21B H 0.9085 0.3862 0.4902 0.052 Uiso 1 1 calc R
C22 C 0.8673(2) 0.4663(2) 0.4454(2) 0.0371(8) Uani 1 1 d .
C23 C 0.8956(3) 0.5477(3) 0.5213(2) 0.0472(9) Uani 1 1 d .
H23 H 0.9080 0.5479 0.5735 0.057 Uiso 1 1 calc R
C24 C 0.9054(3) 0.6278(3) 0.5205(2) 0.0488(10) Uani 1 1 d .
H24 H 0.9261 0.6815 0.5717 0.059 Uiso 1 1 calc R
C25 C 0.8847(3) 0.6284(2) 0.4448(2) 0.0430(9) Uani 1 1 d .
H25 H 0.8917 0.6829 0.4451 0.052 Uiso 1 1 calc R
C26 C 0.8534(2) 0.5494(2) 0.3666(2) 0.0347(8) Uani 1 1 d .
C27 C 0.8484(2) 0.4694(2) 0.3689(2) 0.0356(8) Uani 1 1 d .
C28 C 0.8198(2) 0.5524(2) 0.2851(2) 0.0374(8) Uani 1 1 d .
H28A H 0.8229 0.4995 0.2361 0.045 Uiso 1 1 calc R
H28B H 0.8617 0.6048 0.2863 0.045 Uiso 1 1 calc R
C29 C 0.6359(2) 0.3724(2) 0.08505(19) 0.0341(8) Uani 1 1 d .
H29A H 0.5936 0.4038 0.0748 0.041 Uiso 1 1 calc R
H29B H 0.6006 0.3089 0.0543 0.041 Uiso 1 1 calc R
C30 C 0.7196(3) 0.3876(2) 0.0463(2) 0.0305(7) Uani 1 1 d .
C31 C 0.4294(2) 0.1739(2) 0.1467(2) 0.0403(9) Uani 1 1 d .
H31A H 0.3697 0.1866 0.1378 0.048 Uiso 1 1 calc R
H31B H 0.4177 0.1262 0.1620 0.048 Uiso 1 1 calc R
C32 C 0.4637(2) 0.1442(2) 0.0655(2) 0.0314(7) Uani 1 1 d .
C33 C 0.6940(3) 0.1675(2) 0.3109(2) 0.0433(9) Uani 1 1 d .
H33A H 0.6676 0.1474 0.3488 0.052 Uiso 1 1 calc R
H33B H 0.7623 0.1755 0.3224 0.052 Uiso 1 1 calc R
C34 C 0.6479(2) 0.0972(2) 0.2196(2) 0.0312(8) Uani 1 1 d .
C35 C 0.8959(3) 0.3656(2) 0.2529(2) 0.0442(9) Uani 1 1 d .
H35A H 0.9434 0.3638 0.2937 0.053 Uiso 1 1 calc R
H35B H 0.9264 0.4113 0.2387 0.053 Uiso 1 1 calc R
C36 C 0.8589(3) 0.2752(3) 0.1724(3) 0.0544(11) Uani 1 1 d .
C37 C -0.0108(2) -0.1078(2) 0.2057(2) 0.0363(8) Uani 1 1 d .
C38 C 0.0129(3) -0.0284(3) 0.2023(2) 0.0403(9) Uani 1 1 d .
C39 C -0.0534(3) 0.0189(3) 0.2160(2) 0.0524(11) Uani 1 1 d .
H39 H -0.0404 0.0722 0.2132 0.063 Uiso 1 1 calc R
C40 C -0.1378(3) -0.0123(3) 0.2338(2) 0.0552(11) Uani 1 1 d .
H40 H -0.1840 0.0169 0.2380 0.066 Uiso 1 1 calc R
C41 C -0.1541(3) -0.0867(3) 0.2453(2) 0.0522(11) Uani 1 1 d .
H41 H -0.2095 -0.1047 0.2613 0.063 Uiso 1 1 calc R
C42 C -0.0895(2) -0.1359(2) 0.2334(2) 0.0399(9) Uani 1 1 d .
C43 C -0.1031(2) -0.2120(2) 0.2545(2) 0.0437(9) Uani 1 1 d .
H43A H -0.0762 -0.2561 0.2174 0.052 Uiso 1 1 calc R
H43B H -0.1711 -0.2410 0.2435 0.052 Uiso 1 1 calc R
C44 C -0.0559(2) -0.1800(2) 0.3471(2) 0.0354(8) Uani 1 1 d .
C45 C -0.0961(3) -0.1329(2) 0.4122(2) 0.0419(9) Uani 1 1 d .
H45 H -0.1528 -0.1222 0.3982 0.050 Uiso 1 1 calc R
C46 C -0.0542(3) -0.1015(2) 0.4971(2) 0.0475(10) Uani 1 1 d .
H46 H -0.0832 -0.0711 0.5395 0.057 Uiso 1 1 calc R
C47 C 0.0312(3) -0.1152(2) 0.5193(2) 0.0434(9) Uani 1 1 d .
H47 H 0.0597 -0.0929 0.5768 0.052 Uiso 1 1 calc R
C48 C 0.0753(2) -0.1623(2) 0.4564(2) 0.0333(8) Uani 1 1 d .
C49 C 0.0289(2) -0.1956(2) 0.3715(2) 0.0312(8) Uani 1 1 d .
C50 C 0.1728(2) -0.1701(2) 0.4845(2) 0.0376(8) Uani 1 1 d .
H50A H 0.1716 -0.1859 0.5301 0.045 Uiso 1 1 calc R
H50B H 0.1853 -0.2178 0.4366 0.045 Uiso 1 1 calc R
C51 C 0.2526(2) -0.0837(2) 0.51546(19) 0.0307(7) Uani 1 1 d .
C52 C 0.2804(3) -0.0183(2) 0.6005(2) 0.0383(8) Uani 1 1 d .
H52 H 0.2530 -0.0300 0.6402 0.046 Uiso 1 1 calc R
C53 C 0.3468(3) 0.0630(2) 0.6278(2) 0.0422(9) Uani 1 1 d .
H53 H 0.3676 0.1041 0.6860 0.051 Uiso 1 1 calc R
C54 C 0.3829(2) 0.0839(2) 0.5688(2) 0.0392(8) Uani 1 1 d .
H54 H 0.4237 0.1411 0.5869 0.047 Uiso 1 1 calc R
C55 C 0.3589(2) 0.0202(2) 0.4827(2) 0.0347(8) Uani 1 1 d .
C56 C 0.2985(2) -0.0642(2) 0.45875(18) 0.0287(7) Uani 1 1 d .
C57 C 0.3876(2) 0.0464(2) 0.4161(2) 0.0386(8) Uani 1 1 d .
H57A H 0.4489 0.0932 0.4408 0.046 Uiso 1 1 calc R
H57B H 0.3943 -0.0050 0.3678 0.046 Uiso 1 1 calc R
C58 C 0.2540(2) 0.0331(2) 0.3033(2) 0.0352(8) Uani 1 1 d .
C59 C 0.3121(2) 0.0796(2) 0.3855(2) 0.0357(8) Uani 1 1 d .
C60 C 0.2987(3) 0.1589(2) 0.4417(2) 0.0454(9) Uani 1 1 d .
H60 H 0.3361 0.1907 0.4977 0.054 Uiso 1 1 calc R
C61 C 0.2322(3) 0.1918(3) 0.4176(3) 0.0546(11) Uani 1 1 d .
H61 H 0.2256 0.2460 0.4562 0.066 Uiso 1 1 calc R
C62 C 0.1753(3) 0.1445(3) 0.3360(3) 0.0516(10) Uani 1 1 d .
H62 H 0.1303 0.1676 0.3198 0.062 Uiso 1 1 calc R
C63 C 0.1825(3) 0.0634(2) 0.2768(2) 0.0414(9) Uani 1 1 d .
C64 C 0.1100(3) 0.0098(3) 0.1907(2) 0.0468(10) Uani 1 1 d .
H64A H 0.1050 0.0481 0.1652 0.056 Uiso 1 1 calc R
H64B H 0.1310 -0.0387 0.1523 0.056 Uiso 1 1 calc R
C65 C 0.0101(3) -0.2262(3) 0.0887(2) 0.0464(10) Uani 1 1 d .
H65A H 0.0140 -0.1937 0.0563 0.056 Uiso 1 1 calc R
H65B H -0.0568 -0.2582 0.0783 0.056 Uiso 1 1 calc R
C66 C 0.0650(3) -0.2925(2) 0.0582(2) 0.0356(8) Uani 1 1 d .
C67 C 0.0688(3) -0.3298(2) 0.2951(2) 0.0395(8) Uani 1 1 d .
H67A H 0.0408 -0.3398 0.3378 0.047 Uiso 1 1 calc R
H67B H 0.1341 -0.3317 0.3040 0.047 Uiso 1 1 calc R
C68 C 0.0121(3) -0.4043(3) 0.2061(3) 0.0471(10) Uani 1 1 d .
C69 C 0.3615(2) -0.1703(2) 0.3681(2) 0.0400(9) Uani 1 1 d .
H69A H 0.3707 -0.1875 0.4124 0.048 Uiso 1 1 calc R
H69B H 0.4196 -0.1245 0.3777 0.048 Uiso 1 1 calc R
C70 C 0.3448(2) -0.2512(2) 0.2813(2) 0.0336(8) Uani 1 1 d .
C71 C 0.2982(3) -0.0519(3) 0.1726(2) 0.0512(10) Uani 1 1 d .
H71A H 0.3055 0.0052 0.1736 0.061 Uiso 1 1 calc R
H71B H 0.2499 -0.0976 0.1212 0.061 Uiso 1 1 calc R
C72 C 0.3914(3) -0.0722(2) 0.1683(2) 0.0372(8) Uani 1 1 d .
C73 C 0.5290(2) -0.2483(2) 0.1193(2) 0.0352(8) Uani 1 1 d .
H73 H 0.4792 -0.2419 0.1468 0.042 Uiso 1 1 calc R
C74 C 0.6394(3) -0.2286(3) 0.0596(3) 0.0507(10) Uani 1 1 d .
H74 H 0.6825 -0.2029 0.0367 0.061 Uiso 1 1 calc R
C75 C 0.5377(3) -0.3926(2) 0.1137(2) 0.0466(9) Uani 1 1 d .
H75A H 0.5035 -0.3779 0.1588 0.056 Uiso 1 1 calc R
H75B H 0.5957 -0.4018 0.1346 0.056 Uiso 1 1 calc R
C76 C 0.4755(3) -0.4805(2) 0.0359(2) 0.0406(9) Uani 1 1 d .
H76A H 0.4541 -0.5245 0.0547 0.049 Uiso 1 1 calc R
H76B H 0.4190 -0.4706 0.0131 0.049 Uiso 1 1 calc R
N1 N 0.5745(2) -0.19104(18) 0.09595(17) 0.0350(7) Uani 1 1 d .
N2 N 0.5647(2) -0.31604(18) 0.09780(18) 0.0387(7) Uani 1 1 d .
N3 N 0.6364(2) -0.3036(2) 0.0595(2) 0.0556(9) Uani 1 1 d .
O1 O 0.65694(15) 0.39949(14) 0.17509(12) 0.0298(5) Uani 1 1 d .
O2 O 0.49967(15) 0.25227(14) 0.21453(13) 0.0335(5) Uani 1 1 d .
O3 O 0.67928(16) 0.25200(14) 0.32884(13) 0.0329(5) Uani 1 1 d .
O2W O 0.1884(3) -0.0738(3) -0.0107(2) 0.0687(11) Uani 0.80 1 d P
O2W' O 0.1593(8) -0.0081(8) -0.0159(7) 0.038(3) Uani 0.20 1 d P
O4 O 0.81808(15) 0.38839(15) 0.29101(13) 0.0359(5) Uani 1 1 d .
O3W' O 1.1386(10) 0.2688(11) 0.2294(11) 0.128(6) Uani 0.30 1 d P
O3W O 1.1088(4) 0.2961(4) 0.1728(6) 0.146(3) Uani 0.70 1 d P
O5 O 0.80299(18) 0.42410(18) 0.08955(14) 0.0470(6) Uani 1 1 d .
O6 O 0.69183(17) 0.35809(16) -0.03405(14) 0.0411(6) Uani 1 1 d .
O7 O 0.40517(17) 0.07585(15) -0.00076(14) 0.0412(6) Uani 1 1 d .
O8 O 0.54291(16) 0.18525(15) 0.06462(13) 0.0365(5) Uani 1 1 d .
O9 O 0.64703(17) 0.01895(15) 0.20621(14) 0.0392(6) Uani 1 1 d .
O10 O 0.6151(2) 0.11563(16) 0.16618(15) 0.0507(7) Uani 1 1 d .
O11 O 0.9227(2) 0.2423(2) 0.1436(2) 0.0908(12) Uani 1 1 d .
O12 O 0.7719(2) 0.24006(19) 0.13956(18) 0.0667(9) Uani 1 1 d .
O13 O 0.26520(16) -0.04848(15) 0.24633(14) 0.0371(6) Uani 1 1 d .
O14 O 0.04752(16) -0.16322(15) 0.17918(13) 0.0361(5) Uani 1 1 d .
O15 O 0.07014(15) -0.24349(14) 0.30647(13) 0.0337(5) Uani 1 1 d .
O16 O 0.28317(15) -0.13334(14) 0.37500(12) 0.0312(5) Uani 1 1 d .
O17 O 0.4293(2) -0.0940(2) 0.21660(19) 0.0699(9) Uani 1 1 d .
O18 O 0.42330(16) -0.06603(16) 0.10635(14) 0.0413(6) Uani 1 1 d .
O19 O 0.14175(16) -0.28075(15) 0.10381(14) 0.0387(6) Uani 1 1 d .
O20 O 0.02473(17) -0.35685(16) -0.01658(14) 0.0443(6) Uani 1 1 d .
O21 O -0.0334(2) -0.38903(18) 0.15479(16) 0.0547(7) Uani 1 1 d .
O22 O 0.0152(2) -0.48101(17) 0.18980(16) 0.0553(7) Uani 1 1 d .
O23 O 0.26529(16) -0.27786(15) 0.22879(13) 0.0368(5) Uani 1 1 d .
O24 O 0.40992(18) -0.28501(18) 0.26998(16) 0.0556(7) Uani 1 1 d .
O1W O 0.7052(2) 0.4544(2) -0.13898(19) 0.0624(8) Uani 1 1 d D
H1A H 0.741(3) 0.482(3) -0.160(3) 0.094 Uiso 1 1 d D
H1B H 0.657(3) 0.410(3) -0.183(2) 0.094 Uiso 1 1 d D
O25 O 0.89423(18) 0.47313(16) -0.04182(15) 0.0408(6) Uani 1 1 d .
O4W O 0.7920(7) -0.3824(7) 0.0320(6) 0.059(3) Uiso 0.30 1 d P
O4W' O 0.7753(9) -0.4065(9) 0.0539(8) 0.042(3) Uiso 0.20 1 d P
O5W O 0.8209(3) 0.5284(3) -0.2120(3) 0.0982(12) Uani 1 1 d .
H25A H 0.881(5) 0.513(5) -0.021(4) 0.147 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Zn Zn 0.2839 1.4301 '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
O25 Zn1 O6 112.41(10) . .
O25 Zn1 O23 132.32(9) . 2_655
O6 Zn1 O23 114.80(10) . 2_655
O25 Zn1 O1W 93.06(12) . .
O6 Zn1 O1W 93.46(11) . .
O23 Zn1 O1W 90.47(11) 2_655 .
O25 Zn1 O19 88.45(10) . 2_655
O6 Zn1 O19 98.01(9) . 2_655
O23 Zn1 O19 78.97(9) 2_655 2_655
O1W Zn1 O19 166.89(10) . 2_655
O25 Zn1 Zn3 37.48(8) . .
O6 Zn1 Zn3 83.18(7) . .
O23 Zn1 Zn3 145.46(7) 2_655 .
O1W Zn1 Zn3 118.91(9) . .
O19 Zn1 Zn3 69.08(6) 2_655 .
O25 Zn1 Na2 112.25(7) . 2_655
O6 Zn1 Na2 114.95(8) . 2_655
O23 Zn1 Na2 38.91(7) 2_655 2_655
O1W Zn1 Na2 128.08(9) . 2_655
O19 Zn1 Na2 40.34(6) 2_655 2_655
Zn3 Zn1 Na2 107.43(3) . 2_655
O18 Zn2 O9 111.16(9) . .
O18 Zn2 O7 113.63(10) . 2_655
O9 Zn2 O7 107.34(10) . 2_655
O18 Zn2 N1 118.42(11) . .
O9 Zn2 N1 103.50(10) . .
O7 Zn2 N1 101.67(10) 2_655 .
O18 Zn2 Na3 39.43(7) . .
O9 Zn2 Na3 135.27(7) . .
O7 Zn2 Na3 75.47(8) 2_655 .
N1 Zn2 Na3 119.94(8) . .
O25 Zn3 O20 101.81(10) . 2_655
O25 Zn3 O5 102.26(10) . .
O20 Zn3 O5 103.90(10) 2_655 .
O25 Zn3 O22 153.10(11) . 1_665
O20 Zn3 O22 94.83(10) 2_655 1_665
O5 Zn3 O22 93.94(10) . 1_665
O25 Zn3 O21 96.74(11) . 1_665
O20 Zn3 O21 149.70(11) 2_655 1_665
O5 Zn3 O21 95.20(10) . 1_665
O22 Zn3 O21 60.12(11) 1_665 1_665
O25 Zn3 C68 125.03(13) . 1_665
O20 Zn3 C68 123.03(13) 2_655 1_665
O5 Zn3 C68 96.45(10) . 1_665
O22 Zn3 C68 30.37(13) 1_665 1_665
O21 Zn3 C68 29.79(12) 1_665 1_665
O25 Zn3 Zn1 37.20(8) . .
O20 Zn3 Zn1 87.77(7) 2_655 .
O5 Zn3 Zn1 72.45(7) . .
O22 Zn3 Zn1 166.36(7) 1_665 .
O21 Zn3 Zn1 120.72(9) 1_665 .
C68 Zn3 Zn1 149.17(11) 1_665 .
O12 Na1 O2 151.02(11) . .
O12 Na1 O1 95.61(11) . .
O2 Na1 O1 92.78(8) . .
O12 Na1 O3 106.68(11) . .
O2 Na1 O3 83.64(8) . .
O1 Na1 O3 139.89(8) . .
O12 Na1 O4 69.03(9) . .
O2 Na1 O4 139.95(8) . .
O1 Na1 O4 77.85(8) . .
O3 Na1 O4 79.64(8) . .
O12 Na1 O8 86.94(10) . .
O2 Na1 O8 66.51(8) . .
O1 Na1 O8 83.50(8) . .
O3 Na1 O8 129.61(9) . .
O4 Na1 O8 147.61(8) . .
O12 Na1 O10 79.36(11) . .
O2 Na1 O10 80.34(9) . .
O1 Na1 O10 152.21(9) . .
O3 Na1 O10 66.52(8) . .
O4 Na1 O10 123.99(10) . .
O8 Na1 O10 69.03(8) . .
O12 Na1 C36 19.21(10) . .
O2 Na1 C36 169.14(10) . .
O1 Na1 C36 93.91(10) . .
O3 Na1 C36 96.65(10) . .
O4 Na1 C36 50.24(9) . .
O8 Na1 C36 105.79(10) . .
O10 Na1 C36 89.79(10) . .
O12 Na1 Na3 46.34(8) . 2_655
O2 Na1 Na3 104.93(7) . 2_655
O1 Na1 Na3 111.89(7) . 2_655
O3 Na1 Na3 107.59(7) . 2_655
O4 Na1 Na3 114.75(7) . 2_655
O8 Na1 Na3 49.46(6) . 2_655
O10 Na1 Na3 46.11(6) . 2_655
C36 Na1 Na3 64.57(8) . 2_655
O19 Na2 O14 71.70(8) . .
O19 Na2 O16 141.30(9) . .
O14 Na2 O16 146.90(9) . .
O19 Na2 O23 71.54(9) . .
O14 Na2 O23 141.47(10) . .
O16 Na2 O23 70.16(8) . .
O19 Na2 O13 100.81(9) . .
O14 Na2 O13 85.28(9) . .
O16 Na2 O13 88.86(9) . .
O23 Na2 O13 112.67(9) . .
O19 Na2 O15 105.47(9) . .
O14 Na2 O15 85.71(9) . .
O16 Na2 O15 82.14(9) . .
O23 Na2 O15 93.19(9) . .
O13 Na2 O15 147.86(9) . .
O19 Na2 C66 20.69(8) . .
O14 Na2 C66 51.43(8) . .
O16 Na2 C66 160.87(9) . .
O23 Na2 C66 90.80(9) . .
O13 Na2 C66 100.73(9) . .
O15 Na2 C66 97.50(9) . .
O19 Na2 C70 90.09(9) . .
O14 Na2 C70 161.67(9) . .
O16 Na2 C70 51.22(8) . .
O23 Na2 C70 20.83(8) . .
O13 Na2 C70 100.63(9) . .
O15 Na2 C70 97.54(9) . .
C66 Na2 C70 110.26(9) . .
O19 Na2 Zn1 39.12(6) . 2_655
O14 Na2 Zn1 109.26(7) . 2_655
O16 Na2 Zn1 102.83(6) . 2_655
O23 Na2 Zn1 32.67(6) . 2_655
O13 Na2 Zn1 114.36(6) . 2_655
O15 Na2 Zn1 97.74(7) . 2_655
C66 Na2 Zn1 58.15(7) . 2_655
C70 Na2 Zn1 52.47(6) . 2_655
O2W Na3 O10 122.21(13) . 2_655
O2W Na3 O12 78.59(12) . 2_655
O10 Na3 O12 77.08(10) 2_655 2_655
O2W Na3 O18 103.00(11) . .
O10 Na3 O18 134.25(11) 2_655 .
O12 Na3 O18 122.14(12) 2_655 .
O2W Na3 O8 153.13(14) . 2_655
O10 Na3 O8 68.74(8) 2_655 2_655
O12 Na3 O8 80.78(10) 2_655 2_655
O18 Na3 O8 73.98(8) . 2_655
O2W Na3 O7 90.16(12) . .
O10 Na3 O7 79.72(9) 2_655 .
O12 Na3 O7 143.04(12) 2_655 .
O18 Na3 O7 94.61(9) . .
O8 Na3 O7 116.59(9) 2_655 .
O2W Na3 Na1 118.85(11) . 2_655
O10 Na3 Na1 48.02(7) 2_655 2_655
O12 Na3 Na1 41.48(7) 2_655 2_655
O18 Na3 Na1 116.88(8) . 2_655
O8 Na3 Na1 47.16(6) 2_655 2_655
O7 Na3 Na1 127.52(7) . 2_655
O2W Na3 Zn2 133.24(10) . .
O10 Na3 Zn2 104.22(9) 2_655 .
O12 Na3 Zn2 120.28(10) 2_655 .
O18 Na3 Zn2 30.24(5) . .
O8 Na3 Zn2 48.31(6) 2_655 .
O7 Na3 Zn2 93.07(7) . .
Na1 Na3 Zn2 95.28(5) 2_655 .
C2 C1 O1 118.5(3) . .
C2 C1 C6 122.2(3) . .
O1 C1 C6 119.2(3) . .
C1 C2 C3 118.0(3) . .
C1 C2 C28 121.9(3) . .
C3 C2 C28 119.9(3) . .
C4 C3 C2 120.8(3) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 122.1(3) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C1 116.6(3) . .
C5 C6 C7 119.1(3) . .
C1 C6 C7 124.1(3) . .
C6 C7 C8 109.1(3) . .
C6 C7 H7A 109.9 . .
C8 C7 H7A 109.9 . .
C6 C7 H7B 109.9 . .
C8 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
C13 C8 C9 117.3(3) . .
C13 C8 C7 122.4(3) . .
C9 C8 C7 120.2(3) . .
C10 C9 C8 120.7(4) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 120.5(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 121.3(3) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C13 116.4(3) . .
C11 C12 C14 120.8(3) . .
C13 C12 C14 122.8(3) . .
C8 C13 C12 123.3(3) . .
C8 C13 O2 118.5(3) . .
C12 C13 O2 118.1(3) . .
C15 C14 C12 111.0(3) . .
C15 C14 H14A 109.4 . .
C12 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C12 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C20 C15 C16 116.7(4) . .
C20 C15 C14 122.0(3) . .
C16 C15 C14 121.3(3) . .
C17 C16 C15 121.1(3) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 120.4(3) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 121.0(4) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C20 C19 C18 117.0(3) . .
C20 C19 C21 121.3(3) . .
C18 C19 C21 121.6(3) . .
C15 C20 C19 123.3(3) . .
C15 C20 O3 117.9(3) . .
C19 C20 O3 118.7(3) . .
C19 C21 C22 111.2(3) . .
C19 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
C19 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C27 C22 C23 117.1(3) . .
C27 C22 C21 123.2(3) . .
C23 C22 C21 119.6(3) . .
C24 C23 C22 121.4(3) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C25 C24 C23 120.0(3) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 121.8(4) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C25 C26 C27 117.1(3) . .
C25 C26 C28 119.7(3) . .
C27 C26 C28 123.1(3) . .
C22 C27 C26 122.5(3) . .
C22 C27 O4 118.7(3) . .
C26 C27 O4 118.7(3) . .
C26 C28 C2 110.5(2) . .
C26 C28 H28A 109.6 . .
C2 C28 H28A 109.6 . .
C26 C28 H28B 109.6 . .
C2 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
O1 C29 C30 117.4(3) . .
O1 C29 H29A 107.9 . .
C30 C29 H29A 107.9 . .
O1 C29 H29B 107.9 . .
C30 C29 H29B 107.9 . .
H29A C29 H29B 107.2 . .
O5 C30 O6 126.3(3) . .
O5 C30 C29 122.3(3) . .
O6 C30 C29 111.3(3) . .
O2 C31 C32 110.0(3) . .
O2 C31 H31A 109.7 . .
C32 C31 H31A 109.7 . .
O2 C31 H31B 109.7 . .
C32 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
O8 C32 O7 123.5(3) . .
O8 C32 C31 120.7(3) . .
O7 C32 C31 115.7(3) . .
O3 C33 C34 111.9(3) . .
O3 C33 H33A 109.2 . .
C34 C33 H33A 109.2 . .
O3 C33 H33B 109.2 . .
C34 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
O10 C34 O9 125.6(3) . .
O10 C34 C33 121.9(3) . .
O9 C34 C33 112.6(3) . .
O4 C35 C36 110.4(3) . .
O4 C35 H35A 109.6 . .
C36 C35 H35A 109.6 . .
O4 C35 H35B 109.6 . .
C36 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
O12 C36 O11 124.9(4) . .
O12 C36 C35 120.2(3) . .
O11 C36 C35 114.9(4) . .
O12 C36 Na1 36.38(17) . .
O11 C36 Na1 157.9(3) . .
C35 C36 Na1 85.20(19) . .
C38 C37 C42 123.4(3) . .
C38 C37 O14 118.2(3) . .
C42 C37 O14 118.4(3) . .
C37 C38 C39 117.3(3) . .
C37 C38 C64 121.6(3) . .
C39 C38 C64 120.9(4) . .
C40 C39 C38 120.6(4) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C41 C40 C39 120.0(3) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 121.5(4) . .
C40 C41 H41 119.2 . .
C42 C41 H41 119.2 . .
C37 C42 C41 116.2(4) . .
C37 C42 C43 122.7(3) . .
C41 C42 C43 121.1(3) . .
C42 C43 C44 112.0(3) . .
C42 C43 H43A 109.2 . .
C44 C43 H43A 109.2 . .
C42 C43 H43B 109.2 . .
C44 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
C45 C44 C49 117.0(3) . .
C45 C44 C43 120.3(3) . .
C49 C44 C43 122.8(3) . .
C46 C45 C44 121.8(3) . .
C46 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
C45 C46 C47 119.8(3) . .
C45 C46 H46 120.1 . .
C47 C46 H46 120.1 . .
C46 C47 C48 121.0(3) . .
C46 C47 H47 119.5 . .
C48 C47 H47 119.5 . .
C49 C48 C47 117.2(3) . .
C49 C48 C50 123.8(3) . .
C47 C48 C50 118.9(3) . .
C48 C49 O15 119.2(3) . .
C48 C49 C44 123.0(3) . .
O15 C49 C44 117.7(3) . .
C51 C50 C48 111.9(3) . .
C51 C50 H50A 109.2 . .
C48 C50 H50A 109.2 . .
C51 C50 H50B 109.2 . .
C48 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C52 C51 C56 116.8(3) . .
C52 C51 C50 121.5(3) . .
C56 C51 C50 121.6(3) . .
C53 C52 C51 121.9(3) . .
C53 C52 H52 119.0 . .
C51 C52 H52 119.0 . .
C52 C53 C54 119.8(3) . .
C52 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
C53 C54 C55 120.7(3) . .
C53 C54 H54 119.7 . .
C55 C54 H54 119.7 . .
C56 C55 C54 117.7(3) . .
C56 C55 C57 121.2(3) . .
C54 C55 C57 120.6(3) . .
C55 C56 C51 122.4(3) . .
C55 C56 O16 119.2(3) . .
C51 C56 O16 118.4(3) . .
C59 C57 C55 109.9(2) . .
C59 C57 H57A 109.7 . .
C55 C57 H57A 109.7 . .
C59 C57 H57B 109.7 . .
C55 C57 H57B 109.7 . .
H57A C57 H57B 108.2 . .
C59 C58 O13 118.2(3) . .
C59 C58 C63 122.1(3) . .
O13 C58 C63 119.7(3) . .
C58 C59 C60 117.6(3) . .
C58 C59 C57 122.8(3) . .
C60 C59 C57 119.6(3) . .
C61 C60 C59 122.0(4) . .
C61 C60 H60 119.0 . .
C59 C60 H60 119.0 . .
C60 C61 C62 119.4(4) . .
C60 C61 H61 120.3 . .
C62 C61 H61 120.3 . .
C61 C62 C63 122.0(4) . .
C61 C62 H62 119.0 . .
C63 C62 H62 119.0 . .
C62 C63 C58 116.9(4) . .
C62 C63 C64 119.1(3) . .
C58 C63 C64 123.9(3) . .
C38 C64 C63 109.9(3) . .
C38 C64 H64A 109.7 . .
C63 C64 H64A 109.7 . .
C38 C64 H64B 109.7 . .
C63 C64 H64B 109.7 . .
H64A C64 H64B 108.2 . .
O14 C65 C66 111.4(3) . .
O14 C65 H65A 109.3 . .
C66 C65 H65A 109.3 . .
O14 C65 H65B 109.3 . .
C66 C65 H65B 109.3 . .
H65A C65 H65B 108.0 . .
O19 C66 O20 126.5(3) . .
O19 C66 C65 120.8(3) . .
O20 C66 C65 112.7(3) . .
O19 C66 Na2 41.03(15) . .
O20 C66 Na2 163.6(3) . .
C65 C66 Na2 80.99(19) . .
O15 C67 C68 112.2(3) . .
O15 C67 H67A 109.2 . .
C68 C67 H67A 109.2 . .
O15 C67 H67B 109.2 . .
C68 C67 H67B 109.2 . .
H67A C67 H67B 107.9 . .
O21 C68 O22 123.3(4) . .
O21 C68 C67 121.6(4) . .
O22 C68 C67 115.1(4) . .
O21 C68 Zn3 64.3(2) . 1_445
O22 C68 Zn3 59.1(2) . 1_445
C67 C68 Zn3 173.0(3) . 1_445
O16 C69 C70 112.5(3) . .
O16 C69 H69A 109.1 . .
C70 C69 H69A 109.1 . .
O16 C69 H69B 109.1 . .
C70 C69 H69B 109.1 . .
H69A C69 H69B 107.8 . .
O24 C70 O23 126.7(3) . .
O24 C70 C69 116.2(3) . .
O23 C70 C69 117.1(3) . .
O24 C70 Na2 160.7(2) . .
O23 C70 Na2 40.55(15) . .
C69 C70 Na2 78.87(18) . .
O13 C71 C72 113.5(3) . .
O13 C71 H71A 108.9 . .
C72 C71 H71A 108.9 . .
O13 C71 H71B 108.9 . .
C72 C71 H71B 108.9 . .
H71A C71 H71B 107.7 . .
O17 C72 O18 125.4(3) . .
O17 C72 C71 122.9(3) . .
O18 C72 C71 111.6(3) . .
N1 C73 N2 109.9(3) . .
N1 C73 H73 125.1 . .
N2 C73 H73 125.1 . .
N3 C74 N1 114.2(3) . .
N3 C74 H74 122.9 . .
N1 C74 H74 122.9 . .
N2 C75 C76 115.0(3) . .
N2 C75 H75A 108.5 . .
C76 C75 H75A 108.5 . .
N2 C75 H75B 108.5 . .
C76 C75 H75B 108.5 . .
H75A C75 H75B 107.5 . .
C76 C76 C75 114.9(4) 2_645 .
C76 C76 H76A 108.5 2_645 .
C75 C76 H76A 108.5 . .
C76 C76 H76B 108.5 2_645 .
C75 C76 H76B 108.5 . .
H76A C76 H76B 107.5 . .
C73 N1 C74 103.1(3) . .
C73 N1 Zn2 130.5(2) . .
C74 N1 Zn2 126.3(2) . .
C73 N2 N3 109.4(3) . .
C73 N2 C75 128.2(3) . .
N3 N2 C75 122.4(3) . .
C74 N3 N2 103.5(3) . .
C1 O1 C29 114.6(2) . .
C1 O1 Na1 127.22(16) . .
C29 O1 Na1 114.02(18) . .
C13 O2 C31 114.3(2) . .
C13 O2 Na1 126.73(18) . .
C31 O2 Na1 118.76(16) . .
C20 O3 C33 109.9(2) . .
C20 O3 Na1 135.01(18) . .
C33 O3 Na1 115.06(17) . .
O2W' O2W Na3 122.6(6) . .
C27 O4 C35 113.4(2) . .
C27 O4 Na1 132.63(18) . .
C35 O4 Na1 114.02(19) . .
C30 O5 Zn3 133.5(2) . .
C30 O6 Zn1 124.3(2) . .
C32 O7 Zn2 106.19(19) . 2_655
C32 O7 Na3 130.3(2) . .
Zn2 O7 Na3 108.78(9) 2_655 .
C32 O8 Na1 115.0(2) . .
C32 O8 Na3 114.1(2) . 2_655
Na1 O8 Na3 83.38(8) . 2_655
C34 O9 Zn2 113.5(2) . .
C34 O10 Na3 128.3(2) . 2_655
C34 O10 Na1 116.7(2) . .
Na3 O10 Na1 85.87(9) 2_655 .
C36 O12 Na1 124.4(2) . .
C36 O12 Na3 138.5(3) . 2_655
Na1 O12 Na3 92.17(11) . 2_655
C58 O13 C71 116.6(3) . .
C58 O13 Na2 117.67(17) . .
C71 O13 Na2 121.7(2) . .
C37 O14 C65 109.0(2) . .
C37 O14 Na2 134.79(19) . .
C65 O14 Na2 116.12(18) . .
C49 O15 C67 115.5(2) . .
C49 O15 Na2 124.71(18) . .
C67 O15 Na2 117.05(17) . .
C56 O16 C69 110.0(2) . .
C56 O16 Na2 133.42(17) . .
C69 O16 Na2 115.38(17) . .
C72 O18 Zn2 114.9(2) . .
C72 O18 Na3 131.0(2) . .
Zn2 O18 Na3 110.33(9) . .
C66 O19 Zn1 133.1(2) . 2_655
C66 O19 Na2 118.28(19) . .
Zn1 O19 Na2 100.54(10) 2_655 .
C66 O20 Zn3 120.9(2) . 2_655
C68 O21 Zn3 85.9(2) . 1_445
C68 O22 Zn3 90.5(3) . 1_445
C70 O23 Zn1 128.28(19) . 2_655
C70 O23 Na2 118.6(2) . .
Zn1 O23 Na2 108.42(11) 2_655 .
Zn1 O1W H1A 110(4) . .
Zn1 O1W H1B 99(4) . .
H1A O1W H1B 106(5) . .
Zn1 O25 Zn3 105.32(12) . .
Zn1 O25 H25A 108(6) . .
Zn3 O25 H25A 96(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O25 1.947(3) .
Zn1 O6 1.973(2) .
Zn1 O23 1.986(2) 2_655
Zn1 O1W 2.161(3) .
Zn1 O19 2.240(2) 2_655
Zn1 Zn3 3.1052(10) .
Zn1 Na2 3.4912(14) 2_655
Zn2 O18 1.950(2) .
Zn2 O9 1.966(2) .
Zn2 O7 2.016(2) 2_655
Zn2 N1 2.035(3) .
Zn2 Na3 3.6308(19) .
Zn3 O25 1.959(3) .
Zn3 O20 1.972(2) 2_655
Zn3 O5 2.107(2) .
Zn3 O22 2.123(3) 1_665
Zn3 O21 2.237(3) 1_665
Zn3 C68 2.475(4) 1_665
Na1 O12 2.229(3) .
Na1 O2 2.318(2) .
Na1 O1 2.415(2) .
Na1 O3 2.424(2) .
Na1 O4 2.474(3) .
Na1 O8 2.482(3) .
Na1 O10 2.506(3) .
Na1 C36 3.100(4) .
Na1 Na3 3.3626(19) 2_655
Na2 O19 2.299(3) .
Na2 O14 2.300(3) .
Na2 O16 2.303(2) .
Na2 O23 2.311(2) .
Na2 O13 2.343(3) .
Na2 O15 2.369(2) .
Na2 C66 3.084(4) .
Na2 C70 3.121(4) .
Na2 Zn1 3.4912(13) 2_655
Na3 O2W 2.377(4) .
Na3 O10 2.430(3) 2_655
Na3 O12 2.435(3) 2_655
Na3 O18 2.459(3) .
Na3 O8 2.573(3) 2_655
Na3 O7 2.665(3) .
Na3 Na1 3.3626(19) 2_655
C1 C2 1.386(5) .
C1 O1 1.401(3) .
C1 C6 1.403(4) .
C2 C3 1.392(5) .
C2 C28 1.514(5) .
C3 C4 1.386(5) .
C3 H3 0.9300 .
C4 C5 1.360(5) .
C4 H4 0.9300 .
C5 C6 1.401(5) .
C5 H5 0.9300 .
C6 C7 1.523(5) .
C7 C8 1.528(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C13 1.379(5) .
C8 C9 1.391(4) .
C9 C10 1.379(5) .
C9 H9 0.9300 .
C10 C11 1.364(5) .
C10 H10 0.9300 .
C11 C12 1.395(4) .
C11 H11 0.9300 .
C12 C13 1.398(5) .
C12 C14 1.512(5) .
C13 O2 1.401(3) .
C14 C15 1.503(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.388(5) .
C15 C16 1.410(5) .
C16 C17 1.372(6) .
C16 H16 0.9300 .
C17 C18 1.376(6) .
C17 H17 0.9300 .
C18 C19 1.399(5) .
C18 H18 0.9300 .
C19 C20 1.394(5) .
C19 C21 1.511(5) .
C20 O3 1.396(3) .
C21 C22 1.517(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.391(5) .
C22 C23 1.396(5) .
C23 C24 1.379(5) .
C23 H23 0.9300 .
C24 C25 1.358(5) .
C24 H24 0.9300 .
C25 C26 1.395(5) .
C25 H25 0.9300 .
C26 C27 1.400(5) .
C26 C28 1.512(5) .
C27 O4 1.410(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 O1 1.438(4) .
C29 C30 1.513(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O5 1.232(4) .
C30 O6 1.274(4) .
C31 O2 1.428(4) .
C31 C32 1.503(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 O8 1.232(4) .
C32 O7 1.279(4) .
C33 O3 1.439(4) .
C33 C34 1.500(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 O10 1.218(4) .
C34 O9 1.275(4) .
C35 O4 1.446(4) .
C35 C36 1.517(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 O12 1.237(5) .
C36 O11 1.257(4) .
C37 C38 1.380(5) .
C37 C42 1.387(5) .
C37 O14 1.403(4) .
C38 C39 1.394(5) .
C38 C64 1.517(5) .
C39 C40 1.373(6) .
C39 H39 0.9300 .
C40 C41 1.373(6) .
C40 H40 0.9300 .
C41 C42 1.397(5) .
C41 H41 0.9300 .
C42 C43 1.511(5) .
C43 C44 1.513(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.387(4) .
C44 C49 1.403(5) .
C45 C46 1.376(5) .
C45 H45 0.9300 .
C46 C47 1.383(5) .
C46 H46 0.9300 .
C47 C48 1.402(4) .
C47 H47 0.9300 .
C48 C49 1.388(5) .
C48 C50 1.526(5) .
C49 O15 1.401(3) .
C50 C51 1.511(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.382(4) .
C51 C56 1.399(4) .
C52 C53 1.366(5) .
C52 H52 0.9300 .
C53 C54 1.381(5) .
C53 H53 0.9300 .
C54 C55 1.390(5) .
C54 H54 0.9300 .
C55 C56 1.384(5) .
C55 C57 1.521(5) .
C56 O16 1.403(3) .
C57 C59 1.519(5) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.383(5) .
C58 O13 1.401(4) .
C58 C63 1.407(5) .
C59 C60 1.384(5) .
C60 C61 1.363(6) .
C60 H60 0.9300 .
C61 C62 1.367(6) .
C61 H61 0.9300 .
C62 C63 1.385(5) .
C62 H62 0.9300 .
C63 C64 1.519(5) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 O14 1.448(4) .
C65 C66 1.505(5) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 O19 1.237(4) .
C66 O20 1.267(4) .
C67 O15 1.423(4) .
C67 C68 1.522(5) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 O21 1.233(5) .
C68 O22 1.251(5) .
C68 Zn3 2.475(4) 1_445
C69 O16 1.438(4) .
C69 C70 1.516(4) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 O24 1.229(4) .
C70 O23 1.264(4) .
C71 O13 1.438(4) .
C71 C72 1.499(5) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 O17 1.217(4) .
C72 O18 1.288(4) .
C73 N1 1.323(4) .
C73 N2 1.324(4) .
C73 H73 0.9300 .
C74 N3 1.298(5) .
C74 N1 1.350(4) .
C74 H74 0.9300 .
C75 N2 1.464(4) .
C75 C76 1.529(5) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 C76 1.518(6) 2_645
C76 H76A 0.9700 .
C76 H76B 0.9700 .
N2 N3 1.352(4) .
O2W O2W' 1.348(11) .
O3W' O3W 1.362(13) .
O7 Zn2 2.016(2) 2_655
O8 Na3 2.573(3) 2_655
O10 Na3 2.430(3) 2_655
O12 Na3 2.435(3) 2_655
O19 Zn1 2.240(2) 2_655
O20 Zn3 1.972(2) 2_655
O21 Zn3 2.237(3) 1_445
O22 Zn3 2.123(3) 1_445
O23 Zn1 1.986(2) 2_655
O1W H1A 0.866(19) .
O1W H1B 0.90(2) .
O25 H25A 0.71(6) .
O4W O4W' 0.715(13) .
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
O1W H1A O5W 0.866(19) 1.84(2) 2.697(5) 173(5) .
O1W H1B O24 0.90(2) 1.96(3) 2.806(4) 155(5) 2_655
O25 H25A O4W 0.71(6) 2.41(6) 3.104(10) 164(8) 1_565
O25 H25A O4W' 0.71(6) 2.46(6) 3.104(12) 151(8) 1_565
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
O6 Zn1 Zn3 O25 -141.89(13) . .
O23 Zn1 Zn3 O25 93.26(16) 2_655 .
O1W Zn1 Zn3 O25 -51.70(14) . .
O19 Zn1 Zn3 O25 116.81(12) 2_655 .
Na2 Zn1 Zn3 O25 104.05(11) 2_655 .
O25 Zn1 Zn3 O20 -112.95(13) . 2_655
O6 Zn1 Zn3 O20 105.16(10) . 2_655
O23 Zn1 Zn3 O20 -19.69(15) 2_655 2_655
O1W Zn1 Zn3 O20 -164.65(12) . 2_655
O19 Zn1 Zn3 O20 3.86(9) 2_655 2_655
Na2 Zn1 Zn3 O20 -8.90(7) 2_655 2_655
O25 Zn1 Zn3 O5 141.72(13) . .
O6 Zn1 Zn3 O5 -0.17(11) . .
O23 Zn1 Zn3 O5 -125.02(15) 2_655 .
O1W Zn1 Zn3 O5 90.02(12) . .
O19 Zn1 Zn3 O5 -101.47(10) 2_655 .
Na2 Zn1 Zn3 O5 -114.23(8) 2_655 .
O25 Zn1 Zn3 O22 145.7(3) . 1_665
O6 Zn1 Zn3 O22 3.8(3) . 1_665
O23 Zn1 Zn3 O22 -121.1(3) 2_655 1_665
O1W Zn1 Zn3 O22 94.0(3) . 1_665
O19 Zn1 Zn3 O22 -97.5(3) 2_655 1_665
Na2 Zn1 Zn3 O22 -110.3(3) 2_655 1_665
O25 Zn1 Zn3 O21 56.16(13) . 1_665
O6 Zn1 Zn3 O21 -85.73(11) . 1_665
O23 Zn1 Zn3 O21 149.42(14) 2_655 1_665
O1W Zn1 Zn3 O21 4.46(12) . 1_665
O19 Zn1 Zn3 O21 172.97(10) 2_655 1_665
Na2 Zn1 Zn3 O21 160.21(8) 2_655 1_665
O25 Zn1 Zn3 C68 69.19(19) . 1_665
O6 Zn1 Zn3 C68 -72.70(18) . 1_665
O23 Zn1 Zn3 C68 162.45(19) 2_655 1_665
O1W Zn1 Zn3 C68 17.49(19) . 1_665
O19 Zn1 Zn3 C68 -174.00(17) 2_655 1_665
Na2 Zn1 Zn3 C68 173.24(16) 2_655 1_665
O18 Zn2 Na3 O2W 0.78(19) . .
O9 Zn2 Na3 O2W -64.37(19) . .
O7 Zn2 Na3 O2W -164.50(18) 2_655 .
N1 Zn2 Na3 O2W 100.23(18) . .
O18 Zn2 Na3 O10 174.05(15) . 2_655
O9 Zn2 Na3 O10 108.90(12) . 2_655
O7 Zn2 Na3 O10 8.78(10) 2_655 2_655
N1 Zn2 Na3 O10 -86.49(12) . 2_655
O18 Zn2 Na3 O12 -102.79(15) . 2_655
O9 Zn2 Na3 O12 -167.94(12) . 2_655
O7 Zn2 Na3 O12 91.94(11) 2_655 2_655
N1 Zn2 Na3 O12 -3.34(13) . 2_655
O9 Zn2 Na3 O18 -65.15(16) . .
O7 Zn2 Na3 O18 -165.27(14) 2_655 .
N1 Zn2 Na3 O18 99.45(15) . .
O18 Zn2 Na3 O8 -142.56(14) . 2_655
O9 Zn2 Na3 O8 152.29(12) . 2_655
O7 Zn2 Na3 O8 52.16(10) 2_655 2_655
N1 Zn2 Na3 O8 -43.11(11) . 2_655
O18 Zn2 Na3 O7 93.89(13) . .
O9 Zn2 Na3 O7 28.74(12) . .
O7 Zn2 Na3 O7 -71.39(9) 2_655 .
N1 Zn2 Na3 O7 -166.66(10) . .
O18 Zn2 Na3 Na1 -137.98(13) . 2_655
O9 Zn2 Na3 Na1 156.87(10) . 2_655
O7 Zn2 Na3 Na1 56.74(8) 2_655 2_655
N1 Zn2 Na3 Na1 -38.53(10) . 2_655
O1 C1 C2 C3 175.3(3) . .
C6 C1 C2 C3 -7.3(5) . .
O1 C1 C2 C28 -9.0(4) . .
C6 C1 C2 C28 168.4(3) . .
C1 C2 C3 C4 1.3(5) . .
C28 C2 C3 C4 -174.5(3) . .
C2 C3 C4 C5 3.7(5) . .
C3 C4 C5 C6 -2.8(5) . .
C4 C5 C6 C1 -2.8(5) . .
C4 C5 C6 C7 172.5(3) . .
C2 C1 C6 C5 8.0(4) . .
O1 C1 C6 C5 -174.6(3) . .
C2 C1 C6 C7 -167.1(3) . .
O1 C1 C6 C7 10.3(4) . .
C5 C6 C7 C8 -75.7(4) . .
C1 C6 C7 C8 99.3(3) . .
C6 C7 C8 C13 -101.8(4) . .
C6 C7 C8 C9 73.8(4) . .
C13 C8 C9 C10 5.0(6) . .
C7 C8 C9 C10 -170.8(4) . .
C8 C9 C10 C11 0.5(7) . .
C9 C10 C11 C12 -3.2(7) . .
C10 C11 C12 C13 0.2(6) . .
C10 C11 C12 C14 178.6(4) . .
C9 C8 C13 C12 -8.2(5) . .
C7 C8 C13 C12 167.5(3) . .
C9 C8 C13 O2 175.4(3) . .
C7 C8 C13 O2 -8.9(5) . .
C11 C12 C13 C8 5.7(5) . .
C14 C12 C13 C8 -172.6(3) . .
C11 C12 C13 O2 -177.9(3) . .
C14 C12 C13 O2 3.8(5) . .
C11 C12 C14 C15 -73.6(4) . .
C13 C12 C14 C15 104.6(4) . .
C12 C14 C15 C20 -91.0(4) . .
C12 C14 C15 C16 86.6(4) . .
C20 C15 C16 C17 1.8(5) . .
C14 C15 C16 C17 -175.9(3) . .
C15 C16 C17 C18 3.7(6) . .
C16 C17 C18 C19 -4.1(6) . .
C17 C18 C19 C20 -1.0(5) . .
C17 C18 C19 C21 175.4(3) . .
C16 C15 C20 C19 -7.3(5) . .
C14 C15 C20 C19 170.4(3) . .
C16 C15 C20 O3 170.6(3) . .
C14 C15 C20 O3 -11.7(5) . .
C18 C19 C20 C15 6.9(5) . .
C21 C19 C20 C15 -169.5(3) . .
C18 C19 C20 O3 -171.0(3) . .
C21 C19 C20 O3 12.6(5) . .
C20 C19 C21 C22 91.9(4) . .
C18 C19 C21 C22 -84.4(4) . .
C19 C21 C22 C27 -102.5(4) . .
C19 C21 C22 C23 74.6(4) . .
C27 C22 C23 C24 -0.7(5) . .
C21 C22 C23 C24 -178.0(3) . .
C22 C23 C24 C25 1.9(6) . .
C23 C24 C25 C26 0.0(6) . .
C24 C25 C26 C27 -3.0(5) . .
C24 C25 C26 C28 172.6(3) . .
C23 C22 C27 C26 -2.4(5) . .
C21 C22 C27 C26 174.7(3) . .
C23 C22 C27 O4 -179.0(3) . .
C21 C22 C27 O4 -1.8(5) . .
C25 C26 C27 C22 4.2(5) . .
C28 C26 C27 C22 -171.2(3) . .
C25 C26 C27 O4 -179.2(3) . .
C28 C26 C27 O4 5.4(4) . .
C25 C26 C28 C2 -80.0(4) . .
C27 C26 C28 C2 95.3(4) . .
C1 C2 C28 C26 -96.5(3) . .
C3 C2 C28 C26 79.1(4) . .
O1 C29 C30 O5 -2.1(5) . .
O1 C29 C30 O6 177.8(3) . .
O2 C31 C32 O8 1.1(5) . .
O2 C31 C32 O7 -177.9(3) . .
O3 C33 C34 O10 10.0(5) . .
O3 C33 C34 O9 -169.5(3) . .
O4 C35 C36 O12 13.3(6) . .
O4 C35 C36 O11 -167.6(4) . .
O4 C35 C36 Na1 2.8(3) . .
O2 Na1 C36 O12 32.0(8) . .
O1 Na1 C36 O12 -95.8(4) . .
O3 Na1 C36 O12 122.9(4) . .
O4 Na1 C36 O12 -166.5(4) . .
O8 Na1 C36 O12 -11.5(4) . .
O10 Na1 C36 O12 56.6(4) . .
Na3 Na1 C36 O12 16.6(3) 2_655 .
O12 Na1 C36 O11 -39.2(8) . .
O2 Na1 C36 O11 -7.2(13) . .
O1 Na1 C36 O11 -135.1(9) . .
O3 Na1 C36 O11 83.7(9) . .
O4 Na1 C36 O11 154.3(10) . .
O8 Na1 C36 O11 -50.7(9) . .
O10 Na1 C36 O11 17.4(9) . .
Na3 Na1 C36 O11 -22.6(9) 2_655 .
O12 Na1 C36 C35 164.5(5) . .
O2 Na1 C36 C35 -163.5(5) . .
O1 Na1 C36 C35 68.7(2) . .
O3 Na1 C36 C35 -72.6(2) . .
O4 Na1 C36 C35 -1.99(19) . .
O8 Na1 C36 C35 153.0(2) . .
O10 Na1 C36 C35 -138.9(2) . .
Na3 Na1 C36 C35 -178.9(3) 2_655 .
C42 C37 C38 C39 -9.3(5) . .
O14 C37 C38 C39 170.4(3) . .
C42 C37 C38 C64 166.3(3) . .
O14 C37 C38 C64 -14.1(5) . .
C37 C38 C39 C40 1.2(5) . .
C64 C38 C39 C40 -174.4(4) . .
C38 C39 C40 C41 5.5(6) . .
C39 C40 C41 C42 -4.6(6) . .
C38 C37 C42 C41 10.1(5) . .
O14 C37 C42 C41 -169.6(3) . .
C38 C37 C42 C43 -166.7(3) . .
O14 C37 C42 C43 13.6(5) . .
C40 C41 C42 C37 -2.9(5) . .
C40 C41 C42 C43 174.0(4) . .
C37 C42 C43 C44 88.3(4) . .
C41 C42 C43 C44 -88.4(4) . .
C42 C43 C44 C45 73.5(4) . .
C42 C43 C44 C49 -106.3(4) . .
C49 C44 C45 C46 1.0(5) . .
C43 C44 C45 C46 -178.9(3) . .
C44 C45 C46 C47 1.3(6) . .
C45 C46 C47 C48 -1.1(6) . .
C46 C47 C48 C49 -1.2(5) . .
C46 C47 C48 C50 175.9(3) . .
C47 C48 C49 O15 -179.7(3) . .
C50 C48 C49 O15 3.4(5) . .
C47 C48 C49 C44 3.6(5) . .
C50 C48 C49 C44 -173.4(3) . .
C45 C44 C49 C48 -3.5(5) . .
C43 C44 C49 C48 176.4(3) . .
C45 C44 C49 O15 179.7(3) . .
C43 C44 C49 O15 -0.4(5) . .
C49 C48 C50 C51 101.2(4) . .
C47 C48 C50 C51 -75.7(4) . .
C48 C50 C51 C52 89.8(4) . .
C48 C50 C51 C56 -86.8(4) . .
C56 C51 C52 C53 2.3(5) . .
C50 C51 C52 C53 -174.4(3) . .
C51 C52 C53 C54 4.8(5) . .
C52 C53 C54 C55 -5.7(5) . .
C53 C54 C55 C56 -0.5(5) . .
C53 C54 C55 C57 171.8(3) . .
C54 C55 C56 C51 7.9(5) . .
C57 C55 C56 C51 -164.3(3) . .
C54 C55 C56 O16 -171.4(3) . .
C57 C55 C56 O16 16.4(4) . .
C52 C51 C56 C55 -8.8(5) . .
C50 C51 C56 C55 167.9(3) . .
C52 C51 C56 O16 170.5(3) . .
C50 C51 C56 O16 -12.8(4) . .
C56 C55 C57 C59 85.3(4) . .
C54 C55 C57 C59 -86.7(4) . .
O13 C58 C59 C60 -178.4(3) . .
C63 C58 C59 C60 -0.9(5) . .
O13 C58 C59 C57 0.6(4) . .
C63 C58 C59 C57 178.0(3) . .
C55 C57 C59 C58 -112.0(3) . .
C55 C57 C59 C60 67.0(4) . .
C58 C59 C60 C61 -1.2(5) . .
C57 C59 C60 C61 179.8(3) . .
C59 C60 C61 C62 1.5(6) . .
C60 C61 C62 C63 0.4(6) . .
C61 C62 C63 C58 -2.4(5) . .
C61 C62 C63 C64 173.5(3) . .
C59 C58 C63 C62 2.7(5) . .
O13 C58 C63 C62 -179.9(3) . .
C59 C58 C63 C64 -173.0(3) . .
O13 C58 C63 C64 4.5(5) . .
C37 C38 C64 C63 -84.2(4) . .
C39 C38 C64 C63 91.2(4) . .
C62 C63 C64 C38 -70.5(4) . .
C58 C63 C64 C38 105.1(4) . .
O14 C65 C66 O19 -12.0(5) . .
O14 C65 C66 O20 169.2(3) . .
O14 C65 C66 Na2 -1.4(3) . .
O14 Na2 C66 O19 167.2(3) . .
O16 Na2 C66 O19 -26.8(4) . .
O23 Na2 C66 O19 -21.1(2) . .
O13 Na2 C66 O19 92.2(3) . .
O15 Na2 C66 O19 -114.4(2) . .
C70 Na2 C66 O19 -13.5(3) . .
Zn1 Na2 C66 O19 -19.9(2) 2_655 .
O19 Na2 C66 O20 45.9(7) . .
O14 Na2 C66 O20 -146.8(8) . .
O16 Na2 C66 O20 19.2(10) . .
O23 Na2 C66 O20 24.9(8) . .
O13 Na2 C66 O20 138.1(8) . .
O15 Na2 C66 O20 -68.4(8) . .
C70 Na2 C66 O20 32.5(8) . .
Zn1 Na2 C66 O20 26.0(8) 2_655 .
O19 Na2 C66 C65 -166.2(4) . .
O14 Na2 C66 C65 1.1(2) . .
O16 Na2 C66 C65 167.1(3) . .
O23 Na2 C66 C65 172.8(2) . .
O13 Na2 C66 C65 -74.0(2) . .
O15 Na2 C66 C65 79.4(2) . .
C70 Na2 C66 C65 -179.6(2) . .
Zn1 Na2 C66 C65 173.9(2) 2_655 .
O15 C67 C68 O21 -5.9(4) . .
O15 C67 C68 O22 174.1(3) . .
O15 C67 C68 Zn3 142(2) . 1_445
O16 C69 C70 O24 178.2(3) . .
O16 C69 C70 O23 -2.9(4) . .
O16 C69 C70 Na2 11.1(2) . .
O19 Na2 C70 O24 29.7(8) . .
O14 Na2 C70 O24 36.2(9) . .
O16 Na2 C70 O24 -151.1(8) . .
O23 Na2 C70 O24 56.3(7) . .
O13 Na2 C70 O24 -71.3(8) . .
O15 Na2 C70 O24 135.3(8) . .
C66 Na2 C70 O24 34.4(8) . .
Zn1 Na2 C70 O24 41.4(7) 2_655 .
O19 Na2 C70 O23 -26.6(2) . .
O14 Na2 C70 O23 -20.1(4) . .
O16 Na2 C70 O23 152.6(3) . .
O13 Na2 C70 O23 -127.6(2) . .
O15 Na2 C70 O23 79.1(2) . .
C66 Na2 C70 O23 -21.8(2) . .
Zn1 Na2 C70 O23 -14.94(19) 2_655 .
O19 Na2 C70 C69 172.7(2) . .
O14 Na2 C70 C69 179.1(3) . .
O16 Na2 C70 C69 -8.16(18) . .
O23 Na2 C70 C69 -160.8(3) . .
O13 Na2 C70 C69 71.7(2) . .
O15 Na2 C70 C69 -81.7(2) . .
C66 Na2 C70 C69 177.40(19) . .
Zn1 Na2 C70 C69 -175.7(2) 2_655 .
O13 C71 C72 O17 8.3(6) . .
O13 C71 C72 O18 -173.6(3) . .
N2 C75 C76 C76 66.4(5) . 2_645
N2 C73 N1 C74 -0.2(4) . .
N2 C73 N1 Zn2 175.9(2) . .
N3 C74 N1 C73 0.0(5) . .
N3 C74 N1 Zn2 -176.3(3) . .
O18 Zn2 N1 C73 -23.9(3) . .
O9 Zn2 N1 C73 99.6(3) . .
O7 Zn2 N1 C73 -149.1(3) 2_655 .
Na3 Zn2 N1 C73 -69.3(3) . .
O18 Zn2 N1 C74 151.3(3) . .
O9 Zn2 N1 C74 -85.2(3) . .
O7 Zn2 N1 C74 26.1(3) 2_655 .
Na3 Zn2 N1 C74 105.9(3) . .
N1 C73 N2 N3 0.3(4) . .
N1 C73 N2 C75 178.0(3) . .
C76 C75 N2 C73 103.4(4) . .
C76 C75 N2 N3 -79.2(4) . .
N1 C74 N3 N2 0.2(5) . .
C73 N2 N3 C74 -0.3(4) . .
C75 N2 N3 C74 -178.2(4) . .
C2 C1 O1 C29 -105.6(3) . .
C6 C1 O1 C29 76.9(3) . .
C2 C1 O1 Na1 99.1(3) . .
C6 C1 O1 Na1 -78.5(3) . .
C30 C29 O1 C1 102.8(3) . .
C30 C29 O1 Na1 -98.4(3) . .
O12 Na1 O1 C1 -146.3(2) . .
O2 Na1 O1 C1 61.5(2) . .
O3 Na1 O1 C1 -21.9(3) . .
O4 Na1 O1 C1 -79.2(2) . .
O8 Na1 O1 C1 127.4(2) . .
O10 Na1 O1 C1 135.9(3) . .
C36 Na1 O1 C1 -127.1(2) . .
Na3 Na1 O1 C1 168.8(2) 2_655 .
O12 Na1 O1 C29 58.2(2) . .
O2 Na1 O1 C29 -94.02(19) . .
O3 Na1 O1 C29 -177.44(19) . .
O4 Na1 O1 C29 125.31(19) . .
O8 Na1 O1 C29 -28.05(19) . .
O10 Na1 O1 C29 -19.6(3) . .
C36 Na1 O1 C29 77.4(2) . .
Na3 Na1 O1 C29 13.3(2) 2_655 .
C8 C13 O2 C31 -88.6(4) . .
C12 C13 O2 C31 94.8(4) . .
C8 C13 O2 Na1 85.5(3) . .
C12 C13 O2 Na1 -91.1(3) . .
C32 C31 O2 C13 149.6(3) . .
C32 C31 O2 Na1 -25.0(4) . .
O12 Na1 O2 C13 -173.5(3) . .
O1 Na1 O2 C13 -66.7(2) . .
O3 Na1 O2 C13 73.2(2) . .
O4 Na1 O2 C13 7.7(3) . .
O8 Na1 O2 C13 -148.4(3) . .
O10 Na1 O2 C13 140.4(2) . .
C36 Na1 O2 C13 165.4(6) . .
Na3 Na1 O2 C13 179.8(2) 2_655 .
O12 Na1 O2 C31 0.4(4) . .
O1 Na1 O2 C31 107.2(2) . .
O3 Na1 O2 C31 -112.9(2) . .
O4 Na1 O2 C31 -178.4(2) . .
O8 Na1 O2 C31 25.5(2) . .
O10 Na1 O2 C31 -45.7(2) . .
C36 Na1 O2 C31 -20.8(7) . .
Na3 Na1 O2 C31 -6.3(2) 2_655 .
C15 C20 O3 C33 -90.1(3) . .
C19 C20 O3 C33 87.8(4) . .
C15 C20 O3 Na1 87.1(3) . .
C19 C20 O3 Na1 -94.9(3) . .
C34 C33 O3 C20 149.9(3) . .
C34 C33 O3 Na1 -27.9(4) . .
O12 Na1 O3 C20 137.2(3) . .
O2 Na1 O3 C20 -70.5(3) . .
O1 Na1 O3 C20 16.2(3) . .
O4 Na1 O3 C20 72.9(3) . .
O8 Na1 O3 C20 -122.7(3) . .
O10 Na1 O3 C20 -152.7(3) . .
C36 Na1 O3 C20 120.4(3) . .
Na3 Na1 O3 C20 -174.2(3) 2_655 .
O12 Na1 O3 C33 -45.7(2) . .
O2 Na1 O3 C33 106.6(2) . .
O1 Na1 O3 C33 -166.6(2) . .
O4 Na1 O3 C33 -109.9(2) . .
O8 Na1 O3 C33 54.4(3) . .
O10 Na1 O3 C33 24.4(2) . .
C36 Na1 O3 C33 -62.5(2) . .
Na3 Na1 O3 C33 2.9(2) 2_655 .
O10 Na3 O2W O2W' -56.6(6) 2_655 .
O12 Na3 O2W O2W' -123.3(6) 2_655 .
O18 Na3 O2W O2W' 116.0(6) . .
O8 Na3 O2W O2W' -163.8(6) 2_655 .
O7 Na3 O2W O2W' 21.3(6) . .
Na1 Na3 O2W O2W' -112.9(6) 2_655 .
Zn2 Na3 O2W O2W' 115.6(6) . .
C22 C27 O4 C35 -93.6(4) . .
C26 C27 O4 C35 89.7(3) . .
C22 C27 O4 Na1 86.8(4) . .
C26 C27 O4 Na1 -89.9(3) . .
C36 C35 O4 C27 176.5(3) . .
C36 C35 O4 Na1 -3.8(4) . .
O12 Na1 O4 C27 177.1(3) . .
O2 Na1 O4 C27 -3.5(3) . .
O1 Na1 O4 C27 76.2(3) . .
O3 Na1 O4 C27 -70.4(3) . .
O8 Na1 O4 C27 132.4(3) . .
O10 Na1 O4 C27 -122.7(3) . .
C36 Na1 O4 C27 -178.2(3) . .
Na3 Na1 O4 C27 -175.1(2) 2_655 .
O12 Na1 O4 C35 -2.4(2) . .
O2 Na1 O4 C35 176.9(2) . .
O1 Na1 O4 C35 -103.4(2) . .
O3 Na1 O4 C35 110.0(2) . .
O8 Na1 O4 C35 -47.1(3) . .
O10 Na1 O4 C35 57.8(2) . .
C36 Na1 O4 C35 2.3(2) . .
Na3 Na1 O4 C35 5.3(2) 2_655 .
O6 C30 O5 Zn3 5.6(5) . .
C29 C30 O5 Zn3 -174.4(2) . .
O25 Zn3 O5 C30 20.0(3) . .
O20 Zn3 O5 C30 -85.6(3) 2_655 .
O22 Zn3 O5 C30 178.4(3) 1_665 .
O21 Zn3 O5 C30 118.1(3) 1_665 .
C68 Zn3 O5 C30 148.0(3) 1_665 .
Zn1 Zn3 O5 C30 -2.5(3) . .
O5 C30 O6 Zn1 -5.4(5) . .
C29 C30 O6 Zn1 174.7(2) . .
O25 Zn1 O6 C30 -21.4(3) . .
O23 Zn1 O6 C30 151.7(2) 2_655 .
O1W Zn1 O6 C30 -116.1(3) . .
O19 Zn1 O6 C30 70.2(3) 2_655 .
Zn3 Zn1 O6 C30 2.6(2) . .
Na2 Zn1 O6 C30 108.7(2) 2_655 .
O8 C32 O7 Zn2 -17.6(4) . 2_655
C31 C32 O7 Zn2 161.4(2) . 2_655
O8 C32 O7 Na3 115.7(3) . .
C31 C32 O7 Na3 -65.4(4) . .
O2W Na3 O7 C32 105.3(3) . .
O10 Na3 O7 C32 -132.0(3) 2_655 .
O12 Na3 O7 C32 176.3(2) 2_655 .
O18 Na3 O7 C32 2.2(3) . .
O8 Na3 O7 C32 -72.2(3) 2_655 .
Na1 Na3 O7 C32 -127.1(2) 2_655 .
Zn2 Na3 O7 C32 -28.1(2) . .
O2W Na3 O7 Zn2 -122.36(13) . 2_655
O10 Na3 O7 Zn2 0.41(11) 2_655 2_655
O12 Na3 O7 Zn2 -51.3(2) 2_655 2_655
O18 Na3 O7 Zn2 134.58(11) . 2_655
O8 Na3 O7 Zn2 60.21(13) 2_655 2_655
Na1 Na3 O7 Zn2 5.26(15) 2_655 2_655
Zn2 Na3 O7 Zn2 104.31(10) . 2_655
O7 C32 O8 Na1 -160.3(3) . .
C31 C32 O8 Na1 20.8(4) . .
O7 C32 O8 Na3 -66.3(4) . 2_655
C31 C32 O8 Na3 114.8(3) . 2_655
O12 Na1 O8 C32 143.7(2) . .
O2 Na1 O8 C32 -24.4(2) . .
O1 Na1 O8 C32 -120.3(2) . .
O3 Na1 O8 C32 34.5(3) . .
O4 Na1 O8 C32 -175.1(2) . .
O10 Na1 O8 C32 64.0(2) . .
C36 Na1 O8 C32 147.5(2) . .
Na3 Na1 O8 C32 113.5(2) 2_655 .
O12 Na1 O8 Na3 30.24(11) . 2_655
O2 Na1 O8 Na3 -137.85(10) . 2_655
O1 Na1 O8 Na3 126.25(8) . 2_655
O3 Na1 O8 Na3 -78.95(11) . 2_655
O4 Na1 O8 Na3 71.35(17) . 2_655
O10 Na1 O8 Na3 -49.53(8) . 2_655
C36 Na1 O8 Na3 34.01(11) . 2_655
O10 C34 O9 Zn2 -19.7(4) . .
C33 C34 O9 Zn2 159.9(2) . .
O18 Zn2 O9 C34 -55.5(2) . .
O7 Zn2 O9 C34 69.3(2) 2_655 .
N1 Zn2 O9 C34 176.3(2) . .
Na3 Zn2 O9 C34 -17.4(3) . .
O9 C34 O10 Na3 -60.9(5) . 2_655
C33 C34 O10 Na3 119.6(3) . 2_655
O9 C34 O10 Na1 -167.9(2) . .
C33 C34 O10 Na1 12.6(4) . .
O12 Na1 O10 C34 93.7(2) . .
O2 Na1 O10 C34 -107.0(2) . .
O1 Na1 O10 C34 175.5(2) . .
O3 Na1 O10 C34 -19.8(2) . .
O4 Na1 O10 C34 38.2(3) . .
O8 Na1 O10 C34 -175.5(3) . .
C36 Na1 O10 C34 77.5(2) . .
Na3 Na1 O10 C34 131.2(3) 2_655 .
O12 Na1 O10 Na3 -37.45(11) . 2_655
O2 Na1 O10 Na3 121.76(10) . 2_655
O1 Na1 O10 Na3 44.3(2) . 2_655
O3 Na1 O10 Na3 -151.03(11) . 2_655
O4 Na1 O10 Na3 -92.99(11) . 2_655
O8 Na1 O10 Na3 53.34(8) . 2_655
C36 Na1 O10 Na3 -53.68(11) . 2_655
O11 C36 O12 Na1 163.1(4) . .
C35 C36 O12 Na1 -17.9(6) . .
O11 C36 O12 Na3 15.6(8) . 2_655
C35 C36 O12 Na3 -165.4(3) . 2_655
Na1 C36 O12 Na3 -147.5(6) . 2_655
O2 Na1 O12 C36 -168.1(3) . .
O1 Na1 O12 C36 85.8(4) . .
O3 Na1 O12 C36 -60.5(4) . .
O4 Na1 O12 C36 11.1(4) . .
O8 Na1 O12 C36 168.9(4) . .
O10 Na1 O12 C36 -121.9(4) . .
Na3 Na1 O12 C36 -159.1(4) 2_655 .
O2 Na1 O12 Na3 -8.9(3) . 2_655
O1 Na1 O12 Na3 -115.09(11) . 2_655
O3 Na1 O12 Na3 98.63(12) . 2_655
O4 Na1 O12 Na3 170.22(14) . 2_655
O8 Na1 O12 Na3 -31.94(11) . 2_655
O10 Na1 O12 Na3 37.29(11) . 2_655
C36 Na1 O12 Na3 159.1(4) . 2_655
C59 C58 O13 C71 -115.4(3) . .
C63 C58 O13 C71 67.0(4) . .
C59 C58 O13 Na2 86.9(3) . .
C63 C58 O13 Na2 -90.6(3) . .
C72 C71 O13 C58 119.4(3) . .
C72 C71 O13 Na2 -83.9(4) . .
O19 Na2 O13 C58 143.7(2) . .
O14 Na2 O13 C58 73.4(2) . .
O16 Na2 O13 C58 -74.0(2) . .
O23 Na2 O13 C58 -141.9(2) . .
O15 Na2 O13 C58 -0.8(3) . .
C66 Na2 O13 C58 122.7(2) . .
C70 Na2 O13 C58 -124.1(2) . .
Zn1 Na2 O13 C58 -177.6(2) 2_655 .
O19 Na2 O13 C71 -12.7(2) . .
O14 Na2 O13 C71 -83.1(2) . .
O16 Na2 O13 C71 129.5(2) . .
O23 Na2 O13 C71 61.6(3) . .
O15 Na2 O13 C71 -157.3(2) . .
C66 Na2 O13 C71 -33.8(2) . .
C70 Na2 O13 C71 79.4(2) . .
Zn1 Na2 O13 C71 25.9(2) 2_655 .
C38 C37 O14 C65 -91.2(4) . .
C42 C37 O14 C65 88.4(4) . .
C38 C37 O14 Na2 92.1(4) . .
C42 C37 O14 Na2 -88.3(4) . .
C66 C65 O14 C37 -175.3(3) . .
C66 C65 O14 Na2 2.1(4) . .
O19 Na2 O14 C37 180.0(3) . .
O16 Na2 O14 C37 3.6(4) . .
O23 Na2 O14 C37 161.9(3) . .
O13 Na2 O14 C37 -77.0(3) . .
O15 Na2 O14 C37 72.1(3) . .
C66 Na2 O14 C37 175.3(3) . .
C70 Na2 O14 C37 173.2(3) . .
Zn1 Na2 O14 C37 168.8(3) 2_655 .
O19 Na2 O14 C65 3.5(2) . .
O16 Na2 O14 C65 -172.9(2) . .
O23 Na2 O14 C65 -14.6(3) . .
O13 Na2 O14 C65 106.5(2) . .
O15 Na2 O14 C65 -104.4(2) . .
C66 Na2 O14 C65 -1.2(2) . .
C70 Na2 O14 C65 -3.3(4) . .
Zn1 Na2 O14 C65 -7.7(3) 2_655 .
C48 C49 O15 C67 70.4(4) . .
C44 C49 O15 C67 -112.7(3) . .
C48 C49 O15 Na2 -90.1(3) . .
C44 C49 O15 Na2 86.8(3) . .
C68 C67 O15 C49 118.7(3) . .
C68 C67 O15 Na2 -79.3(3) . .
O19 Na2 O15 C49 -143.4(2) . .
O14 Na2 O15 C49 -73.8(2) . .
O16 Na2 O15 C49 75.4(2) . .
O23 Na2 O15 C49 144.8(2) . .
O13 Na2 O15 C49 0.3(3) . .
C66 Na2 O15 C49 -123.9(2) . .
C70 Na2 O15 C49 124.4(2) . .
Zn1 Na2 O15 C49 177.4(2) 2_655 .
O19 Na2 O15 C67 56.4(2) . .
O14 Na2 O15 C67 126.1(2) . .
O16 Na2 O15 C67 -84.8(2) . .
O23 Na2 O15 C67 -15.3(2) . .
O13 Na2 O15 C67 -159.9(2) . .
C66 Na2 O15 C67 75.9(2) . .
C70 Na2 O15 C67 -35.8(2) . .
Zn1 Na2 O15 C67 17.2(2) 2_655 .
C55 C56 O16 C69 80.7(3) . .
C51 C56 O16 C69 -98.6(3) . .
C55 C56 O16 Na2 -85.6(3) . .
C51 C56 O16 Na2 95.1(3) . .
C70 C69 O16 C56 174.6(3) . .
C70 C69 O16 Na2 -16.4(4) . .
O19 Na2 O16 C56 176.4(2) . .
O14 Na2 O16 C56 -9.1(4) . .
O23 Na2 O16 C56 -174.9(3) . .
O13 Na2 O16 C56 70.5(3) . .
O15 Na2 O16 C56 -78.6(3) . .
C66 Na2 O16 C56 -168.8(3) . .
C70 Na2 O16 C56 175.1(3) . .
Zn1 Na2 O16 C56 -174.8(2) 2_655 .
O19 Na2 O16 C69 10.7(3) . .
O14 Na2 O16 C69 -174.8(2) . .
O23 Na2 O16 C69 19.4(2) . .
O13 Na2 O16 C69 -95.3(2) . .
O15 Na2 O16 C69 115.7(2) . .
C66 Na2 O16 C69 25.4(4) . .
C70 Na2 O16 C69 9.3(2) . .
Zn1 Na2 O16 C69 19.5(2) 2_655 .
O17 C72 O18 Zn2 -8.6(5) . .
C71 C72 O18 Zn2 173.4(2) . .
O17 C72 O18 Na3 147.1(3) . .
C71 C72 O18 Na3 -30.9(4) . .
O9 Zn2 O18 C72 -62.5(3) . .
O7 Zn2 O18 C72 176.2(2) 2_655 .
N1 Zn2 O18 C72 57.1(3) . .
Na3 Zn2 O18 C72 160.7(3) . .
O9 Zn2 O18 Na3 136.78(11) . .
O7 Zn2 O18 Na3 15.58(15) 2_655 .
N1 Zn2 O18 Na3 -103.61(13) . .
O2W Na3 O18 C72 24.0(3) . .
O10 Na3 O18 C72 -164.6(3) 2_655 .
O12 Na3 O18 C72 -60.5(3) 2_655 .
O8 Na3 O18 C72 -128.4(3) 2_655 .
O7 Na3 O18 C72 115.3(3) . .
Na1 Na3 O18 C72 -108.2(3) 2_655 .
Zn2 Na3 O18 C72 -156.6(3) . .
O2W Na3 O18 Zn2 -179.42(14) . .
O10 Na3 O18 Zn2 -8.1(2) 2_655 .
O12 Na3 O18 Zn2 96.02(14) 2_655 .
O8 Na3 O18 Zn2 28.18(11) 2_655 .
O7 Na3 O18 Zn2 -88.19(11) . .
Na1 Na3 O18 Zn2 48.35(14) 2_655 .
O20 C66 O19 Zn1 -23.5(5) . 2_655
C65 C66 O19 Zn1 157.9(3) . 2_655
Na2 C66 O19 Zn1 141.9(4) . 2_655
O20 C66 O19 Na2 -165.4(3) . .
C65 C66 O19 Na2 16.0(4) . .
O14 Na2 O19 C66 -10.5(2) . .
O16 Na2 O19 C66 166.3(2) . .
O23 Na2 O19 C66 157.7(3) . .
O13 Na2 O19 C66 -91.8(3) . .
O15 Na2 O19 C66 69.5(3) . .
C70 Na2 O19 C66 167.4(2) . .
Zn1 Na2 O19 C66 152.7(3) 2_655 .
O14 Na2 O19 Zn1 -163.19(11) . 2_655
O16 Na2 O19 Zn1 13.64(19) . 2_655
O23 Na2 O19 Zn1 5.03(9) . 2_655
O13 Na2 O19 Zn1 115.51(10) . 2_655
O15 Na2 O19 Zn1 -83.17(10) . 2_655
C66 Na2 O19 Zn1 -152.7(3) . 2_655
C70 Na2 O19 Zn1 14.68(10) . 2_655
O19 C66 O20 Zn3 14.6(5) . 2_655
C65 C66 O20 Zn3 -166.7(2) . 2_655
Na2 C66 O20 Zn3 -21.4(9) . 2_655
O22 C68 O21 Zn3 -4.1(3) . 1_445
C67 C68 O21 Zn3 175.9(3) . 1_445
O21 C68 O22 Zn3 4.3(3) . 1_445
C67 C68 O22 Zn3 -175.7(2) . 1_445
O24 C70 O23 Zn1 -7.2(5) . 2_655
C69 C70 O23 Zn1 174.1(2) . 2_655
Na2 C70 O23 Zn1 152.8(3) . 2_655
O24 C70 O23 Na2 -159.9(3) . .
C69 C70 O23 Na2 21.3(4) . .
O19 Na2 O23 C70 151.9(2) . .
O14 Na2 O23 C70 170.0(2) . .
O16 Na2 O23 C70 -22.4(2) . .
O13 Na2 O23 C70 57.6(2) . .
O15 Na2 O23 C70 -102.9(2) . .
C66 Na2 O23 C70 159.6(2) . .
Zn1 Na2 O23 C70 157.7(3) 2_655 .
O19 Na2 O23 Zn1 -5.88(10) . 2_655
O14 Na2 O23 Zn1 12.3(2) . 2_655
O16 Na2 O23 Zn1 179.83(12) . 2_655
O13 Na2 O23 Zn1 -100.17(12) . 2_655
O15 Na2 O23 Zn1 99.37(11) . 2_655
C66 Na2 O23 Zn1 1.82(11) . 2_655
C70 Na2 O23 Zn1 -157.7(3) . 2_655
O6 Zn1 O25 Zn3 41.52(13) . .
O23 Zn1 O25 Zn3 -130.04(11) 2_655 .
O1W Zn1 O25 Zn3 136.53(11) . .
O19 Zn1 O25 Zn3 -56.51(10) 2_655 .
Na2 Zn1 O25 Zn3 -89.91(9) 2_655 .
O20 Zn3 O25 Zn1 70.06(12) 2_655 .
O5 Zn3 O25 Zn1 -37.19(12) . .
O22 Zn3 O25 Zn1 -162.90(16) 1_665 .
O21 Zn3 O25 Zn1 -134.03(11) 1_665 .
C68 Zn3 O25 Zn1 -144.20(12) 1_665 .
