#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179060 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/22/4302235.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_4302235
loop_
_publ_author_name
'Manindranath Bera'
'Ghezai T. Musie'
'Douglas R. Powell'
_publ_contact_author
; 
   Prof. Ghezai T. Musie 
   Department of Chemistry 
   University of Texas--San Antonio 
   One UTSA Circle
   San Antonio, TX 78249  USA 
;
_publ_contact_author_email       ghezai.musie@utsa.edu
_publ_contact_author_fax         1(210)4584445
_publ_contact_author_phone       1(210)4585454
_publ_section_title
;
Synthesis and Characterization of New Mono- and Heptazinc Complexes with
Unusual Amide Coordination Modes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4625
_journal_page_last               4627
_journal_paper_doi               10.1021/ic900373f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C88 H86 N14 O26 Zn7, Na4, H Cl3 O Zn, 16(H2 O), 2(C H4 O)'
_chemical_formula_sum            'C90 H127 Cl3 N14 Na4 O45 Zn8'
_chemical_formula_weight         2846.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.341(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.482(2)
_cell_length_b                   37.887(5)
_cell_length_c                   17.466(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.29
_cell_volume                     11229(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'ω scans'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            95986
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.014
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1505
_refine_ls_number_reflns         19757
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0760P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                18065
_reflns_number_total             19757
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic900373f_si_002.cif
_cod_data_source_block           06198a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302235
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.09132(3) 0.586533(14) 0.29291(3) 0.01593(13) Uani 1 1 d . . .
Zn2 Zn 0.04701(3) 0.630375(15) 0.45621(3) 0.01616(13) Uani 1 1 d . . .
Zn3 Zn 0.09598(3) 0.680869(14) 0.31412(3) 0.01601(13) Uani 1 1 d . . .
Zn4 Zn 0.23318(3) 0.638137(15) 0.46889(3) 0.01718(13) Uani 1 1 d . . .
Zn5 Zn 0.36772(3) 0.590660(15) 0.65485(3) 0.01792(14) Uani 1 1 d . . .
Zn6 Zn 0.41987(3) 0.622422(16) 0.48605(4) 0.01939(14) Uani 1 1 d . . .
Zn7 Zn 0.37415(3) 0.683430(15) 0.61177(4) 0.01986(14) Uani 1 1 d . . .
O8 O 0.12692(19) 0.65918(9) 0.4310(2) 0.0161(7) Uani 1 1 d . . .
H8E H 0.1351 0.6803 0.4678 0.019 Uiso 1 1 calc R . .
O9 O 0.34205(19) 0.65614(9) 0.5018(2) 0.0182(7) Uani 1 1 d . . .
H9A H 0.3361 0.6751 0.4599 0.022 Uiso 1 1 calc R . .
O1A O 0.1232(2) 0.53555(9) 0.3823(2) 0.0211(7) Uani 1 1 d . . .
C2A C 0.0952(3) 0.55387(13) 0.4233(3) 0.0188(10) Uani 1 1 d . . .
O3A O 0.0706(2) 0.58544(9) 0.3988(2) 0.0177(7) Uani 1 1 d . . .
C4A C 0.0916(3) 0.54039(13) 0.5021(3) 0.0191(10) Uani 1 1 d . . .
C5A C 0.1561(3) 0.52045(14) 0.5536(3) 0.0225(11) Uani 1 1 d . . .
H5A H 0.1983 0.5158 0.5369 0.027 Uiso 1 1 calc R . .
C6A C 0.1590(3) 0.50746(14) 0.6289(3) 0.0247(11) Uani 1 1 d . . .
H6A H 0.2032 0.4941 0.6638 0.030 Uiso 1 1 calc R . .
C7A C 0.0974(3) 0.51392(14) 0.6532(3) 0.0244(11) Uani 1 1 d . . .
H7A H 0.0995 0.5052 0.7050 0.029 Uiso 1 1 calc R . .
C8A C 0.0326(3) 0.53319(13) 0.6012(3) 0.0224(11) Uani 1 1 d . . .
H8A H -0.0100 0.5371 0.6177 0.027 Uiso 1 1 calc R . .
C9A C 0.0283(3) 0.54685(13) 0.5260(3) 0.0190(10) Uani 1 1 d . . .
C10A C -0.0473(3) 0.56465(13) 0.4687(3) 0.0208(10) Uani 1 1 d . . .
H10A H -0.0590 0.5568 0.4109 0.025 Uiso 1 1 calc R . .
H10B H -0.0906 0.5562 0.4837 0.025 Uiso 1 1 calc R . .
N11A N -0.0478(2) 0.60408(11) 0.4696(3) 0.0187(9) Uani 1 1 d . . .
C12A C -0.1212(3) 0.61586(14) 0.3995(3) 0.0213(11) Uani 1 1 d . . .
H12A H -0.1353 0.6398 0.4116 0.026 Uiso 1 1 calc R . .
H12B H -0.1649 0.5997 0.3948 0.026 Uiso 1 1 calc R . .
C13A C -0.1115(3) 0.61646(14) 0.3171(3) 0.0215(11) Uani 1 1 d . . .
H13A H -0.0988 0.5923 0.3032 0.026 Uiso 1 1 calc R . .
O14A O -0.0473(2) 0.64011(9) 0.3280(2) 0.0199(7) Uani 1 1 d . . .
C15A C -0.1874(3) 0.62973(16) 0.2486(3) 0.0262(12) Uani 1 1 d . . .
H15A H -0.2310 0.6135 0.2440 0.031 Uiso 1 1 calc R . .
H15B H -0.2002 0.6533 0.2644 0.031 Uiso 1 1 calc R . .
N16A N -0.1822(3) 0.63223(12) 0.1683(3) 0.0232(9) Uani 1 1 d . . .
C17A C -0.1785(3) 0.60131(15) 0.1210(3) 0.0263(12) Uani 1 1 d . . .
H17A H -0.1802 0.5771 0.1343 0.032 Uiso 1 1 calc R . .
C18A C -0.1710(3) 0.61715(15) 0.0458(3) 0.0260(12) Uani 1 1 d . . .
C19A C -0.1607(3) 0.60122(18) -0.0208(4) 0.0330(13) Uani 1 1 d . . .
H19A H -0.1575 0.5763 -0.0241 0.040 Uiso 1 1 calc R . .
C20A C -0.1553(3) 0.62267(18) -0.0819(4) 0.0340(14) Uani 1 1 d . . .
H20A H -0.1485 0.6122 -0.1280 0.041 Uiso 1 1 calc R . .
C21A C -0.1595(3) 0.65869(18) -0.0782(4) 0.0354(14) Uani 1 1 d . . .
H21A H -0.1560 0.6727 -0.1218 0.042 Uiso 1 1 calc R . .
C22A C -0.1689(3) 0.67518(17) -0.0109(4) 0.0331(13) Uani 1 1 d . . .
H22A H -0.1711 0.7001 -0.0075 0.040 Uiso 1 1 calc R . .
C23A C -0.1747(3) 0.65351(16) 0.0505(3) 0.0264(12) Uani 1 1 d . . .
C24A C -0.1813(3) 0.66298(15) 0.1298(3) 0.0271(12) Uani 1 1 d . . .
O25A O -0.1842(3) 0.69260(11) 0.1564(3) 0.0376(10) Uani 1 1 d . . .
C26A C -0.0472(3) 0.61870(15) 0.5484(3) 0.0230(11) Uani 1 1 d . . .
H26A H -0.0055 0.6070 0.5964 0.028 Uiso 1 1 calc R . .
H26B H -0.0985 0.6142 0.5519 0.028 Uiso 1 1 calc R . .
C27A C -0.0316(3) 0.65870(15) 0.5516(3) 0.0270(12) Uani 1 1 d . . .
N28A N 0.0056(2) 0.67026(10) 0.5096(2) 0.0102(7) Uani 1 1 d . . .
H28A H -0.0187 0.6905 0.4864 0.012 Uiso 1 1 d R . .
O29A O -0.0558(3) 0.67720(12) 0.5955(3) 0.0406(11) Uani 1 1 d . . .
O1B O -0.0088(2) 0.56330(9) 0.2170(2) 0.0209(7) Uani 1 1 d . . .
C2B C -0.0217(3) 0.53289(13) 0.1836(3) 0.0199(10) Uani 1 1 d . . .
O3B O -0.0889(2) 0.51954(10) 0.1523(3) 0.0289(9) Uani 1 1 d . . .
C4B C 0.0461(3) 0.51132(13) 0.1811(3) 0.0197(10) Uani 1 1 d . . .
C5B C 0.0453(3) 0.47534(14) 0.1982(3) 0.0263(12) Uani 1 1 d . . .
H5B H 0.0057 0.4662 0.2146 0.032 Uiso 1 1 calc R . .
C6B C 0.1012(4) 0.45283(14) 0.1915(4) 0.0301(13) Uani 1 1 d . . .
H6B H 0.0999 0.4284 0.2032 0.036 Uiso 1 1 calc R . .
C7B C 0.1587(3) 0.46581(14) 0.1680(3) 0.0273(12) Uani 1 1 d . . .
H7B H 0.1968 0.4503 0.1625 0.033 Uiso 1 1 calc R . .
C8B C 0.1612(3) 0.50157(14) 0.1523(3) 0.0238(11) Uani 1 1 d . . .
H8B H 0.2014 0.5103 0.1364 0.029 Uiso 1 1 calc R . .
C9B C 0.1059(3) 0.52494(13) 0.1594(3) 0.0198(10) Uani 1 1 d . . .
C10B C 0.1101(3) 0.56317(13) 0.1368(3) 0.0181(10) Uani 1 1 d . . .
H10C H 0.1404 0.5647 0.1012 0.022 Uiso 1 1 calc R . .
H10D H 0.0560 0.5716 0.1034 0.022 Uiso 1 1 calc R . .
N11B N 0.1470(2) 0.58721(10) 0.2096(2) 0.0158(8) Uani 1 1 d . . .
C12B C 0.1348(3) 0.62463(13) 0.1789(3) 0.0175(10) Uani 1 1 d . . .
H12C H 0.1389 0.6260 0.1242 0.021 Uiso 1 1 calc R . .
H12D H 0.1760 0.6400 0.2186 0.021 Uiso 1 1 calc R . .
C13B C 0.0534(3) 0.63732(13) 0.1703(3) 0.0172(10) Uani 1 1 d . . .
H13B H 0.0135 0.6202 0.1337 0.021 Uiso 1 1 calc R . .
O14B O 0.05069(19) 0.63625(8) 0.2512(2) 0.0163(7) Uani 1 1 d . . .
C15B C 0.0324(3) 0.67387(13) 0.1301(3) 0.0229(11) Uani 1 1 d . . .
H15C H 0.0567 0.6767 0.0891 0.027 Uiso 1 1 calc R . .
H15D H -0.0255 0.6753 0.0994 0.027 Uiso 1 1 calc R . .
N16B N 0.0587(2) 0.70331(11) 0.1908(3) 0.0190(9) Uani 1 1 d . . .
C17B C 0.1256(3) 0.72263(13) 0.1821(3) 0.0198(10) Uani 1 1 d . . .
H17B H 0.1078 0.7320 0.1246 0.024 Uiso 1 1 calc R . .
H17C H 0.1689 0.7057 0.1904 0.024 Uiso 1 1 calc R . .
C18B C 0.1571(3) 0.75262(13) 0.2424(3) 0.0207(10) Uani 1 1 d . . .
C19B C 0.1285(3) 0.78673(14) 0.2166(4) 0.0276(12) Uani 1 1 d . . .
H19B H 0.0906 0.7903 0.1614 0.033 Uiso 1 1 calc R . .
C20B C 0.1542(4) 0.81533(15) 0.2696(4) 0.0354(14) Uani 1 1 d . . .
H20B H 0.1319 0.8380 0.2517 0.042 Uiso 1 1 calc R . .
C21B C 0.2121(4) 0.81107(15) 0.3483(4) 0.0356(15) Uani 1 1 d . . .
H21B H 0.2301 0.8307 0.3846 0.043 Uiso 1 1 calc R . .
C22B C 0.2444(4) 0.77770(15) 0.3743(4) 0.0281(12) Uani 1 1 d . . .
H22B H 0.2857 0.7750 0.4279 0.034 Uiso 1 1 calc R . .
C23B C 0.2172(3) 0.74834(14) 0.3232(3) 0.0213(11) Uani 1 1 d . . .
C24B C 0.2540(3) 0.71356(14) 0.3575(3) 0.0205(11) Uani 1 1 d . . .
O25B O 0.2117(2) 0.68581(9) 0.3424(2) 0.0195(7) Uani 1 1 d . . .
O26B O 0.3257(2) 0.71302(10) 0.4032(2) 0.0282(9) Uani 1 1 d . . .
C27B C 0.2318(3) 0.58006(13) 0.2542(3) 0.0176(10) Uani 1 1 d . . .
H27A H 0.2604 0.5888 0.2205 0.021 Uiso 1 1 calc R . .
H27B H 0.2403 0.5543 0.2613 0.021 Uiso 1 1 calc R . .
C28B C 0.2652(3) 0.59792(12) 0.3399(3) 0.0174(10) Uani 1 1 d . . .
N29B N 0.2168(2) 0.60375(9) 0.3738(2) 0.0050(7) Uani 1 1 d . . .
H29B H 0.2292 0.5843 0.4060 0.006 Uiso 1 1 d R . .
O30B O 0.3365(2) 0.60452(10) 0.3697(2) 0.0215(8) Uani 1 1 d . . .
C31B C -0.0066(3) 0.72740(13) 0.1837(3) 0.0213(11) Uani 1 1 d . . .
H31A H -0.0573 0.7153 0.1527 0.026 Uiso 1 1 calc R . .
H31B H -0.0043 0.7484 0.1509 0.026 Uiso 1 1 calc R . .
C32B C -0.0048(3) 0.73960(14) 0.2674(3) 0.0253(12) Uani 1 1 d . . .
N33B N 0.0326(2) 0.72076(9) 0.3309(2) 0.0093(7) Uani 1 1 d . . .
H33B H 0.0667 0.7375 0.3607 0.011 Uiso 1 1 d R . .
O34B O -0.0450(3) 0.76604(11) 0.2673(3) 0.0359(10) Uani 1 1 d . . .
O1C O 0.3948(2) 0.58193(9) 0.5530(2) 0.0195(7) Uani 1 1 d . . .
C2C C 0.3708(3) 0.54965(13) 0.5347(3) 0.0180(10) Uani 1 1 d . . .
O3C O 0.3401(2) 0.53410(10) 0.5766(2) 0.0240(8) Uani 1 1 d . . .
C4C C 0.3778(3) 0.53193(13) 0.4611(3) 0.0205(10) Uani 1 1 d . . .
C5C C 0.3152(3) 0.51029(14) 0.4137(3) 0.0241(11) Uani 1 1 d . . .
H5C H 0.2717 0.5077 0.4293 0.029 Uiso 1 1 calc R . .
C6C C 0.3148(4) 0.49241(15) 0.3443(3) 0.0296(12) Uani 1 1 d . . .
H6C H 0.2721 0.4774 0.3133 0.036 Uiso 1 1 calc R . .
C7C C 0.3777(4) 0.49673(15) 0.3206(3) 0.0313(13) Uani 1 1 d . . .
H7C H 0.3774 0.4853 0.2720 0.038 Uiso 1 1 calc R . .
C8C C 0.4404(3) 0.51765(15) 0.3676(3) 0.0285(12) Uani 1 1 d . . .
H8C H 0.4835 0.5200 0.3513 0.034 Uiso 1 1 calc R . .
C9C C 0.4430(3) 0.53567(14) 0.4386(3) 0.0229(11) Uani 1 1 d . . .
C10C C 0.5174(3) 0.55456(15) 0.4920(3) 0.0260(12) Uani 1 1 d . . .
H10E H 0.5283 0.5494 0.5512 0.031 Uiso 1 1 calc R . .
H10F H 0.5613 0.5446 0.4801 0.031 Uiso 1 1 calc R . .
N11C N 0.5176(3) 0.59366(12) 0.4817(3) 0.0239(10) Uani 1 1 d . . .
C12C C 0.5900(3) 0.60759(16) 0.5496(4) 0.0288(12) Uani 1 1 d . . .
H12E H 0.6041 0.6307 0.5327 0.035 Uiso 1 1 calc R . .
H12F H 0.6343 0.5911 0.5593 0.035 Uiso 1 1 calc R . .
C13C C 0.5767(3) 0.61194(15) 0.6294(3) 0.0247(11) Uani 1 1 d . . .
H13C H 0.5604 0.5889 0.6454 0.030 Uiso 1 1 calc R . .
O14C O 0.5141(2) 0.63696(10) 0.6108(2) 0.0252(8) Uani 1 1 d . . .
C15C C 0.6515(3) 0.62541(17) 0.7007(4) 0.0323(13) Uani 1 1 d . . .
H15E H 0.6961 0.6095 0.7072 0.039 Uiso 1 1 calc R . .
H15F H 0.6646 0.6492 0.6867 0.039 Uiso 1 1 calc R . .
N16C N 0.6409(3) 0.62696(14) 0.7790(3) 0.0322(11) Uani 1 1 d . . .
C17C C 0.6312(4) 0.59524(18) 0.8212(4) 0.0360(14) Uani 1 1 d . . .
H17D H 0.6297 0.5713 0.8043 0.043 Uiso 1 1 calc R . .
C18C C 0.6241(3) 0.6095(2) 0.8969(4) 0.0395(16) Uani 1 1 d . . .
C19C C 0.6078(4) 0.5918(2) 0.9590(4) 0.0511(19) Uani 1 1 d . . .
H19C H 0.5995 0.5670 0.9571 0.061 Uiso 1 1 calc R . .
C20C C 0.6043(4) 0.6121(3) 1.0225(5) 0.062(2) Uani 1 1 d . . .
H20C H 0.5921 0.6011 1.0648 0.075 Uiso 1 1 calc R . .
C21C C 0.6180(4) 0.6484(3) 1.0268(5) 0.060(2) Uani 1 1 d . . .
H21C H 0.6172 0.6613 1.0731 0.072 Uiso 1 1 calc R . .
C22C C 0.6325(4) 0.6657(3) 0.9654(5) 0.057(2) Uani 1 1 d . . .
H22C H 0.6405 0.6905 0.9671 0.068 Uiso 1 1 calc R . .
C23C C 0.6351(3) 0.6450(2) 0.9000(4) 0.0418(16) Uani 1 1 d . . .
C24C C 0.6467(3) 0.65623(18) 0.8239(4) 0.0362(15) Uani 1 1 d . . .
O25C O 0.6587(3) 0.68643(13) 0.8035(3) 0.0454(12) Uani 1 1 d . . .
C26C C 0.5169(3) 0.60373(17) 0.3996(4) 0.0320(13) Uani 1 1 d . . .
H26C H 0.4772 0.5894 0.3553 0.038 Uiso 1 1 calc R . .
H26D H 0.5691 0.5990 0.3986 0.038 Uiso 1 1 calc R . .
C27C C 0.4969(4) 0.64305(19) 0.3830(4) 0.0408(16) Uani 1 1 d . . .
N28C N 0.4623(2) 0.65767(11) 0.4232(3) 0.0189(9) Uani 1 1 d . . .
H28C H 0.4784 0.6803 0.4284 0.023 Uiso 1 1 d R . .
O29C O 0.5161(4) 0.65876(17) 0.3315(4) 0.073(2) Uani 1 1 d . . .
O1D O 0.4565(2) 0.56314(10) 0.7374(2) 0.0229(8) Uani 1 1 d . . .
C2D C 0.4606(3) 0.53376(15) 0.7740(3) 0.0252(12) Uani 1 1 d . . .
O3D O 0.5218(2) 0.51564(11) 0.8002(3) 0.0357(10) Uani 1 1 d . . .
C4D C 0.3909(3) 0.51986(15) 0.7895(3) 0.0244(11) Uani 1 1 d . . .
C5D C 0.3793(3) 0.48362(16) 0.7871(3) 0.0299(12) Uani 1 1 d . . .
H5D H 0.4124 0.4687 0.7714 0.036 Uiso 1 1 calc R . .
C6D C 0.3205(4) 0.46880(17) 0.8071(4) 0.0346(14) Uani 1 1 d . . .
H6D H 0.3131 0.4439 0.8044 0.041 Uiso 1 1 calc R . .
C7D C 0.2722(3) 0.49029(18) 0.8311(4) 0.0354(14) Uani 1 1 d . . .
H7D H 0.2325 0.4802 0.8459 0.042 Uiso 1 1 calc R . .
C8D C 0.2828(3) 0.52654(17) 0.8331(3) 0.0323(13) Uani 1 1 d . . .
H8D H 0.2497 0.5412 0.8495 0.039 Uiso 1 1 calc R . .
C9D C 0.3406(3) 0.54198(15) 0.8119(3) 0.0251(12) Uani 1 1 d . . .
C10D C 0.3509(3) 0.58143(15) 0.8214(3) 0.0249(11) Uani 1 1 d . . .
H10G H 0.3256 0.5898 0.8585 0.030 Uiso 1 1 calc R . .
H10H H 0.4079 0.5867 0.8494 0.030 Uiso 1 1 calc R . .
N11D N 0.3179(2) 0.60200(12) 0.7421(3) 0.0214(9) Uani 1 1 d . . .
C12D C 0.3378(3) 0.63987(14) 0.7626(3) 0.0234(11) Uani 1 1 d . . .
H12G H 0.3367 0.6454 0.8175 0.028 Uiso 1 1 calc R . .
H12H H 0.2985 0.6550 0.7201 0.028 Uiso 1 1 calc R . .
C13D C 0.4194(3) 0.64726(15) 0.7647(3) 0.0259(12) Uani 1 1 d . . .
H13D H 0.4566 0.6300 0.8042 0.031 Uiso 1 1 calc R . .
O14D O 0.4170(2) 0.64002(9) 0.6833(2) 0.0208(7) Uani 1 1 d . . .
C15D C 0.4524(3) 0.68439(16) 0.7929(4) 0.0335(14) Uani 1 1 d . . .
H15G H 0.4432 0.6908 0.8433 0.040 Uiso 1 1 calc R . .
H15H H 0.5100 0.6840 0.8085 0.040 Uiso 1 1 calc R . .
N16D N 0.4168(3) 0.71187(12) 0.7283(3) 0.0268(10) Uani 1 1 d . . .
C17D C 0.3514(3) 0.73029(14) 0.7424(3) 0.0230(11) Uani 1 1 d . . .
H17E H 0.3724 0.7401 0.7996 0.028 Uiso 1 1 calc R . .
H17F H 0.3105 0.7127 0.7387 0.028 Uiso 1 1 calc R . .
C18D C 0.3133(3) 0.75974(14) 0.6815(3) 0.0211(11) Uani 1 1 d . . .
C19D C 0.3369(3) 0.79422(14) 0.7074(4) 0.0265(12) Uani 1 1 d . . .
H19D H 0.3768 0.7981 0.7614 0.032 Uiso 1 1 calc R . .
C20D C 0.3035(4) 0.82305(15) 0.6564(4) 0.0331(13) Uani 1 1 d . . .
H20D H 0.3214 0.8462 0.6751 0.040 Uiso 1 1 calc R . .
C21D C 0.2446(4) 0.81790(15) 0.5787(4) 0.0301(13) Uani 1 1 d . . .
H21D H 0.2220 0.8375 0.5432 0.036 Uiso 1 1 calc R . .
C22D C 0.2185(3) 0.78391(14) 0.5525(3) 0.0232(11) Uani 1 1 d . . .
H22D H 0.1766 0.7805 0.4996 0.028 Uiso 1 1 calc R . .
C23D C 0.2525(3) 0.75472(14) 0.6023(3) 0.0214(11) Uani 1 1 d . . .
C24D C 0.2174(3) 0.71937(13) 0.5678(3) 0.0186(10) Uani 1 1 d . . .
O25D O 0.2607(2) 0.69167(9) 0.5847(2) 0.0220(8) Uani 1 1 d . . .
O26D O 0.1465(2) 0.71821(9) 0.5216(2) 0.0230(8) Uani 1 1 d . . .
C27D C 0.2320(3) 0.59745(14) 0.6997(3) 0.0209(11) Uani 1 1 d . . .
H27C H 0.2058 0.6112 0.7296 0.025 Uiso 1 1 calc R . .
H27D H 0.2187 0.5723 0.7017 0.025 Uiso 1 1 calc R . .
C28D C 0.2010(3) 0.60948(13) 0.6093(3) 0.0182(10) Uani 1 1 d . . .
N29D N 0.25009(19) 0.60888(9) 0.5735(2) 0.0052(7) Uani 1 1 d . . .
H29D H 0.2336 0.5882 0.5468 0.006 Uiso 1 1 d R . .
O30D O 0.1313(2) 0.61768(9) 0.5762(2) 0.0200(7) Uani 1 1 d . . .
C31D C 0.4767(3) 0.73704(17) 0.7248(4) 0.0365(14) Uani 1 1 d . . .
H31C H 0.4626 0.7610 0.7367 0.044 Uiso 1 1 calc R . .
H31D H 0.5282 0.7309 0.7694 0.044 Uiso 1 1 calc R . .
C32D C 0.4855(5) 0.7378(2) 0.6452(5) 0.058(2) Uani 1 1 d . . .
N33D N 0.4447(3) 0.71709(13) 0.5861(3) 0.0314(11) Uani 1 1 d . . .
H33D H 0.3976 0.7279 0.5703 0.038 Uiso 1 1 d R . .
O34D O 0.5334(6) 0.7587(3) 0.6383(5) 0.143(5) Uani 1 1 d . . .
Zn10 Zn 0.12477(4) 0.590340(17) -0.09372(4) 0.02658(15) Uani 1 1 d . . .
Cl11 Cl 0.25427(9) 0.60368(4) -0.02887(10) 0.0368(3) Uani 1 1 d . . .
Cl12 Cl 0.07550(8) 0.59285(4) -0.23312(8) 0.0293(3) Uani 1 1 d . . .
Cl13 Cl 0.04644(8) 0.62255(4) -0.04851(8) 0.0306(3) Uani 1 1 d . . .
O14 O 0.1313(2) 0.53956(10) -0.0584(3) 0.0319(9) Uani 1 1 d . . .
H14 H 0.1843 0.5298 -0.0264 0.038 Uiso 1 1 d R . .
Na1 Na 0.01201(14) 0.72902(6) 0.45547(14) 0.0315(5) Uani 1 1 d . . .
Na2 Na -0.13053(17) 0.69462(7) 0.66984(16) 0.0439(6) Uani 1 1 d . . .
Na3 Na 0.4599(2) 0.71874(13) 0.4619(2) 0.0931(15) Uani 1 1 d . . .
Na4 Na 0.5910(5) 0.6508(2) 0.2776(5) 0.0326(17) Uani 0.417(4) 1 d P . 1
Na4' Na 0.6188(7) 0.6548(3) 0.3131(7) 0.0326(17) Uani 0.291(7) 1 d P . 2
Na4" Na 0.5575(10) 0.6326(4) 0.2167(11) 0.0326(17) Uani 0.147(5) 1 d P . 3
Na4` Na 0.5256(10) 0.6077(4) 0.1885(11) 0.0326(17) Uani 0.145(5) 1 d P A 4
O1S O 0.0110(3) 0.79014(12) 0.4297(3) 0.0500(13) Uani 1 1 d . . .
H1S1 H 0.0292 0.8124 0.4336 0.060 Uiso 1 1 d R . .
H1S2 H -0.0005 0.7862 0.3753 0.060 Uiso 1 1 d R . .
O2S O -0.1118(4) 0.7357(2) 0.4564(6) 0.101(3) Uani 1 1 d . . .
H2S1 H -0.0957 0.7294 0.5103 0.121 Uiso 1 1 d R . .
H2S2 H -0.1562 0.7254 0.4207 0.121 Uiso 1 1 d R . .
O3S O 0.9300(3) 0.64424(12) 0.7570(3) 0.0394(10) Uani 1 1 d . . .
H3S2 H 0.9555 0.6377 0.8105 0.047 Uiso 1 1 d R . .
H3S1 H 0.9721 0.6393 0.7451 0.047 Uiso 1 1 d R . .
O4S O 0.8300(3) 0.54239(12) 0.5762(3) 0.0451(11) Uani 1 1 d . . .
H4S1 H 0.8206 0.5612 0.6023 0.054 Uiso 1 1 d R . .
H4S2 H 0.8490 0.5211 0.5979 0.054 Uiso 1 1 d R . .
O5S O 0.3129(3) 0.45815(12) 0.5683(3) 0.0454(11) Uani 1 1 d . . .
H5S1 H 0.3240 0.4800 0.5904 0.054 Uiso 1 1 d R . .
H5S2 H 0.2676 0.4580 0.5225 0.054 Uiso 1 1 d R . .
O6S O 0.8019(3) 0.60231(14) 0.6498(3) 0.0521(13) Uani 1 1 d . . .
H6S1 H 0.8398 0.6152 0.6882 0.063 Uiso 1 1 d R . .
H6S2 H 0.7857 0.6200 0.6123 0.063 Uiso 1 1 d R . .
O7S O -0.2049(4) 0.74334(14) 0.5745(4) 0.0685(16) Uani 1 1 d . . .
H7S1 H -0.2005 0.7617 0.6087 0.082 Uiso 1 1 d R . .
H7S2 H -0.1784 0.7412 0.5413 0.082 Uiso 1 1 d R . .
O8S O 0.7756(5) 0.70750(18) 0.7337(5) 0.102(3) Uani 1 1 d . . .
H8S1 H 0.7301 0.7137 0.7374 0.122 Uiso 1 1 d R . .
H8S2 H 0.7784 0.7318 0.7251 0.122 Uiso 1 1 d R . .
O9S O 0.6788(5) 0.74715(19) 0.9043(5) 0.115(3) Uani 1 1 d . . .
H9S1 H 0.6730 0.7289 0.8741 0.138 Uiso 1 1 d R . .
H9S2 H 0.6483 0.7474 0.9337 0.138 Uiso 1 1 d R . .
O10S O -0.2011(9) 0.7232(2) 0.2933(8) 0.189(7) Uani 1 1 d . . .
H101 H -0.2004 0.7156 0.2485 0.227 Uiso 1 1 d R . .
H102 H -0.2504 0.7155 0.2815 0.227 Uiso 1 1 d R . .
O11S O 0.7279(5) 0.6653(4) 0.4168(13) 0.272(11) Uani 1 1 d . . .
H111 H 0.7369 0.6641 0.4713 0.327 Uiso 1 1 d R . .
H112 H 0.7004 0.6753 0.3669 0.327 Uiso 1 1 d R . .
O12S O 0.6333(10) 0.7062(4) 0.5665(9) 0.216(8) Uani 1 1 d . . .
H121 H 0.6821 0.7152 0.5827 0.260 Uiso 1 1 d R . .
H122 H 0.6073 0.7196 0.5852 0.260 Uiso 1 1 d R . .
O13S O 0.7527(4) 0.66232(18) 0.5650(6) 0.099(3) Uani 1 1 d . . .
H131 H 0.7830 0.6832 0.5679 0.118 Uiso 1 1 d R . .
H132 H 0.7027 0.6696 0.5643 0.118 Uiso 1 1 d R . .
O14S O 0.6385(9) 0.8022(3) 0.7552(11) 0.227(8) Uani 1 1 d . . .
H141 H 0.6036 0.7881 0.7167 0.273 Uiso 1 1 d R . .
H142 H 0.6498 0.7867 0.7975 0.273 Uiso 1 1 d R . .
O15S O 0.6811(5) 0.5989(2) 0.3272(6) 0.0347(17) Uani 0.550(9) 1 d P . 1
H151 H 0.7028 0.6136 0.3708 0.042 Uiso 0.550(9) 1 d PR . 1
H152 H 0.6832 0.5805 0.3608 0.042 Uiso 0.550(9) 1 d PR . 1
O15' O 0.6360(7) 0.5985(3) 0.2814(8) 0.0347(17) Uani 0.450(9) 1 d P . 2
H153 H 0.6719 0.6067 0.3299 0.042 Uiso 0.450(9) 1 d PR . 2
H154 H 0.6501 0.5826 0.3232 0.042 Uiso 0.450(9) 1 d PR . 2
O16S O 0.4641(6) 0.7868(3) 0.4872(6) 0.0350(17) Uani 0.409(4) 1 d P . 1
H161 H 0.4878 0.7772 0.5383 0.042 Uiso 0.409(4) 1 d PR . 1
H162 H 0.4677 0.7669 0.4607 0.042 Uiso 0.409(4) 1 d PR . 1
O16' O 0.5498(6) 0.7262(3) 0.4080(6) 0.0350(17) Uani 0.391(7) 1 d P . 2
H163 H 0.5387 0.7049 0.3832 0.042 Uiso 0.391(7) 1 d PR . 2
H164 H 0.5779 0.7194 0.4609 0.042 Uiso 0.391(7) 1 d PR . 2
O16" O 0.5190(12) 0.7637(6) 0.4541(13) 0.0350(17) Uani 0.200(7) 1 d P . 2
H165 H 0.5235 0.7623 0.5073 0.042 Uiso 0.200(7) 1 d PR . 2
H166 H 0.5151 0.7500 0.4107 0.042 Uiso 0.200(7) 1 d PR . 2
O1T O 0.2752(3) 0.52099(16) 0.0483(4) 0.0631(15) Uani 1 1 d . . .
H1T H 0.3290 0.5293 0.0536 0.076 Uiso 1 1 d R . .
C1T C 0.2916(5) 0.4855(2) 0.0462(5) 0.062(2) Uani 1 1 d . . .
H1T1 H 0.3207 0.4819 0.0106 0.093 Uiso 1 1 calc R . .
H1T2 H 0.2421 0.4722 0.0237 0.093 Uiso 1 1 calc R . .
H1T3 H 0.3235 0.4773 0.1028 0.093 Uiso 1 1 calc R . .
O2T O 0.4308(4) 0.5400(3) 0.1026(6) 0.141(5) Uani 1 1 d . . .
H2T H 0.4116 0.5158 0.1096 0.170 Uiso 1 1 d R . .
C2T C 0.4547(7) 0.5371(5) 0.0336(7) 0.164(9) Uani 1 1 d . . .
H2T1 H 0.4247 0.5540 -0.0099 0.247 Uiso 1 1 calc R . .
H2T2 H 0.4444 0.5131 0.0109 0.247 Uiso 1 1 calc R . .
H2T3 H 0.5111 0.5423 0.0529 0.247 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1B Zn1 O3A 97.82(14) . . ?
O1B Zn1 O14B 93.23(14) . . ?
O3A Zn1 O14B 99.65(13) . . ?
O1B Zn1 N11B 97.18(15) . . ?
O3A Zn1 N11B 163.05(15) . . ?
O14B Zn1 N11B 87.33(14) . . ?
O1B Zn1 N29B 168.93(13) . . ?
O3A Zn1 N29B 87.35(13) . . ?
O14B Zn1 N29B 95.55(13) . . ?
N11B Zn1 N29B 76.55(14) . . ?
O1B Zn1 O1A 90.07(13) . . ?
O3A Zn1 O1A 58.59(12) . . ?
O14B Zn1 O1A 158.24(12) . . ?
N11B Zn1 O1A 113.60(14) . . ?
N29B Zn1 O1A 84.26(12) . . ?
O8 Zn2 N28A 97.82(14) . . ?
O8 Zn2 O3A 91.47(13) . . ?
N28A Zn2 O3A 170.10(14) . . ?
O8 Zn2 N11A 172.38(15) . . ?
N28A Zn2 N11A 79.84(15) . . ?
O3A Zn2 N11A 90.51(15) . . ?
O8 Zn2 O30D 91.40(13) . . ?
N28A Zn2 O30D 88.73(14) . . ?
O3A Zn2 O30D 94.48(13) . . ?
N11A Zn2 O30D 95.78(15) . . ?
O8 Zn2 O14A 92.27(13) . . ?
N28A Zn2 O14A 92.83(14) . . ?
O3A Zn2 O14A 83.35(13) . . ?
N11A Zn2 O14A 80.66(14) . . ?
O30D Zn2 O14A 175.79(13) . . ?
N33B Zn3 O25B 121.46(15) . . ?
N33B Zn3 O14B 125.02(14) . . ?
O25B Zn3 O14B 112.71(14) . . ?
N33B Zn3 O8 96.01(14) . . ?
O25B Zn3 O8 86.73(13) . . ?
O14B Zn3 O8 95.65(13) . . ?
N33B Zn3 N16B 82.78(15) . . ?
O25B Zn3 N16B 95.59(15) . . ?
O14B Zn3 N16B 83.47(15) . . ?
O8 Zn3 N16B 177.69(15) . . ?
O8 Zn4 O9 135.96(14) . . ?
O8 Zn4 N29B 100.28(14) . . ?
O9 Zn4 N29B 105.21(14) . . ?
O8 Zn4 N29D 107.27(13) . . ?
O9 Zn4 N29D 98.54(14) . . ?
N29B Zn4 N29D 107.52(14) . . ?
O1D Zn5 O14D 98.16(15) . . ?
O1D Zn5 O1C 97.36(14) . . ?
O14D Zn5 O1C 96.85(14) . . ?
O1D Zn5 N11D 93.10(16) . . ?
O14D Zn5 N11D 85.30(16) . . ?
O1C Zn5 N11D 168.89(15) . . ?
O1D Zn5 N29D 163.01(14) . . ?
O14D Zn5 N29D 95.82(13) . . ?
O1C Zn5 N29D 90.49(13) . . ?
N11D Zn5 N29D 78.43(14) . . ?
O1D Zn5 O3C 82.96(14) . . ?
O14D Zn5 O3C 153.37(13) . . ?
O1C Zn5 O3C 56.80(13) . . ?
N11D Zn5 O3C 121.29(15) . . ?
N29D Zn5 O3C 88.86(12) . . ?
O9 Zn6 N28C 95.96(15) . . ?
O9 Zn6 O1C 93.48(14) . . ?
N28C Zn6 O1C 170.08(15) . . ?
O9 Zn6 O30B 92.67(13) . . ?
N28C Zn6 O30B 88.98(16) . . ?
O1C Zn6 O30B 93.62(14) . . ?
O9 Zn6 N11C 169.70(16) . . ?
N28C Zn6 N11C 78.88(17) . . ?
O1C Zn6 N11C 91.32(15) . . ?
O30B Zn6 N11C 96.12(16) . . ?
O9 Zn6 O14C 91.88(14) . . ?
N28C Zn6 O14C 92.61(15) . . ?
O1C Zn6 O14C 84.03(14) . . ?
O30B Zn6 O14C 175.00(14) . . ?
N11C Zn6 O14C 79.55(16) . . ?
O25D Zn7 N33D 124.63(19) . . ?
O25D Zn7 O14D 113.12(15) . . ?
N33D Zn7 O14D 121.75(19) . . ?
O25D Zn7 O9 88.27(14) . . ?
N33D Zn7 O9 94.82(17) . . ?
O14D Zn7 O9 93.77(14) . . ?
O25D Zn7 N16D 95.89(16) . . ?
N33D Zn7 N16D 82.31(19) . . ?
O14D Zn7 N16D 85.18(16) . . ?
O9 Zn7 N16D 175.80(15) . . ?
Zn4 O8 Zn2 115.13(16) . . ?
Zn4 O8 Zn3 109.98(15) . . ?
Zn2 O8 Zn3 119.45(16) . . ?
Zn4 O8 H8E 103.3 . . ?
Zn2 O8 H8E 103.3 . . ?
Zn3 O8 H8E 103.3 . . ?
Zn4 O9 Zn6 115.99(16) . . ?
Zn4 O9 Zn7 109.20(16) . . ?
Zn6 O9 Zn7 119.24(16) . . ?
Zn4 O9 H9A 103.3 . . ?
Zn6 O9 H9A 103.3 . . ?
Zn7 O9 H9A 103.3 . . ?
C2A O1A Zn1 82.8(3) . . ?
O1A C2A O3A 119.8(4) . . ?
O1A C2A C4A 121.2(5) . . ?
O3A C2A C4A 118.9(4) . . ?
C2A O3A Zn1 98.8(3) . . ?
C2A O3A Zn2 134.7(3) . . ?
Zn1 O3A Zn2 124.46(16) . . ?
C5A C4A C9A 119.9(5) . . ?
C5A C4A C2A 116.1(5) . . ?
C9A C4A C2A 123.9(5) . . ?
C6A C5A C4A 120.4(5) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C7A C6A C5A 120.1(5) . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C8A 119.6(5) . . ?
C6A C7A H7A 120.2 . . ?
C8A C7A H7A 120.2 . . ?
C9A C8A C7A 121.7(5) . . ?
C9A C8A H8A 119.1 . . ?
C7A C8A H8A 119.1 . . ?
C8A C9A C4A 118.3(5) . . ?
C8A C9A C10A 118.9(4) . . ?
C4A C9A C10A 122.5(4) . . ?
N11A C10A C9A 116.5(4) . . ?
N11A C10A H10A 108.2 . . ?
C9A C10A H10A 108.2 . . ?
N11A C10A H10B 108.2 . . ?
C9A C10A H10B 108.2 . . ?
H10A C10A H10B 107.3 . . ?
C26A N11A C12A 108.8(4) . . ?
C26A N11A C10A 112.7(4) . . ?
C12A N11A C10A 107.4(4) . . ?
C26A N11A Zn2 103.0(3) . . ?
C12A N11A Zn2 107.1(3) . . ?
C10A N11A Zn2 117.5(3) . . ?
N11A C12A C13A 111.8(4) . . ?
N11A C12A H12A 109.2 . . ?
C13A C12A H12A 109.2 . . ?
N11A C12A H12B 109.2 . . ?
C13A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
O14A C13A C12A 106.6(4) . . ?
O14A C13A C15A 110.7(4) . . ?
C12A C13A C15A 109.3(4) . . ?
O14A C13A H13A 110.1 . . ?
C12A C13A H13A 110.1 . . ?
C15A C13A H13A 110.1 . . ?
C13A O14A Zn2 107.5(3) . . ?
N16A C15A C13A 112.8(4) . . ?
N16A C15A H15A 109.0 . . ?
C13A C15A H15A 109.0 . . ?
N16A C15A H15B 109.0 . . ?
C13A C15A H15B 109.0 . . ?
H15A C15A H15B 107.8 . . ?
C24A N16A C15A 124.0(5) . . ?
C24A N16A C17A 113.6(5) . . ?
C15A N16A C17A 122.4(5) . . ?
N16A C17A C18A 102.6(4) . . ?
N16A C17A H17A 128.7 . . ?
C18A C17A H17A 128.7 . . ?
C23A C18A C19A 120.5(6) . . ?
C23A C18A C17A 108.9(5) . . ?
C19A C18A C17A 130.6(6) . . ?
C20A C19A C18A 118.0(6) . . ?
C20A C19A H19A 121.0 . . ?
C18A C19A H19A 121.0 . . ?
C21A C20A C19A 121.9(6) . . ?
C21A C20A H20A 119.1 . . ?
C19A C20A H20A 119.1 . . ?
C20A C21A C22A 120.8(6) . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A H21A 119.6 . . ?
C23A C22A C21A 117.2(6) . . ?
C23A C22A H22A 121.4 . . ?
C21A C22A H22A 121.4 . . ?
C18A C23A C22A 121.5(5) . . ?
C18A C23A C24A 108.6(5) . . ?
C22A C23A C24A 129.7(6) . . ?
O25A C24A N16A 126.3(5) . . ?
O25A C24A C23A 127.5(5) . . ?
N16A C24A C23A 106.2(5) . . ?
N11A C26A C27A 109.6(4) . . ?
N11A C26A H26A 109.7 . . ?
C27A C26A H26A 109.7 . . ?
N11A C26A H26B 109.7 . . ?
C27A C26A H26B 109.7 . . ?
H26A C26A H26B 108.2 . . ?
O29A C27A N28A 124.9(6) . . ?
O29A C27A C26A 118.0(5) . . ?
N28A C27A C26A 117.1(5) . . ?
C27A N28A Zn2 113.0(3) . . ?
C27A N28A Na1 131.4(3) . . ?
Zn2 N28A Na1 114.05(16) . . ?
C27A N28A H28A 105.5 . . ?
Zn2 N28A H28A 128.7 . . ?
Na1 N28A H28A 30.7 . . ?
C27A O29A Na2 159.6(4) . . ?
C2B O1B Zn1 131.2(3) . . ?
O3B C2B O1B 122.8(5) . . ?
O3B C2B C4B 117.4(4) . . ?
O1B C2B C4B 119.8(4) . . ?
C5B C4B C9B 119.6(5) . . ?
C5B C4B C2B 116.3(5) . . ?
C9B C4B C2B 124.0(4) . . ?
C6B C5B C4B 120.9(5) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C7B C6B C5B 119.9(5) . . ?
C7B C6B H6B 120.1 . . ?
C5B C6B H6B 120.1 . . ?
C6B C7B C8B 119.9(5) . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C9B 121.3(5) . . ?
C7B C8B H8B 119.3 . . ?
C9B C8B H8B 119.3 . . ?
C8B C9B C4B 118.3(5) . . ?
C8B C9B C10B 118.0(5) . . ?
C4B C9B C10B 123.5(4) . . ?
N11B C10B C9B 114.6(4) . . ?
N11B C10B H10C 108.6 . . ?
C9B C10B H10C 108.6 . . ?
N11B C10B H10D 108.6 . . ?
C9B C10B H10D 108.6 . . ?
H10C C10B H10D 107.6 . . ?
C27B N11B C10B 111.7(4) . . ?
C27B N11B C12B 109.9(4) . . ?
C10B N11B C12B 108.6(4) . . ?
C27B N11B Zn1 110.1(3) . . ?
C10B N11B Zn1 113.6(3) . . ?
C12B N11B Zn1 102.4(3) . . ?
N11B C12B C13B 109.6(4) . . ?
N11B C12B H12C 109.8 . . ?
C13B C12B H12C 109.8 . . ?
N11B C12B H12D 109.8 . . ?
C13B C12B H12D 109.8 . . ?
H12C C12B H12D 108.2 . . ?
O14B C13B C12B 108.1(4) . . ?
O14B C13B C15B 112.0(4) . . ?
C12B C13B C15B 113.0(4) . . ?
O14B C13B H13B 107.8 . . ?
C12B C13B H13B 107.8 . . ?
C15B C13B H13B 107.8 . . ?
C13B O14B Zn3 110.2(3) . . ?
C13B O14B Zn1 103.0(3) . . ?
Zn3 O14B Zn1 124.30(17) . . ?
N16B C15B C13B 113.7(4) . . ?
N16B C15B H15C 108.8 . . ?
C13B C15B H15C 108.8 . . ?
N16B C15B H15D 108.8 . . ?
C13B C15B H15D 108.8 . . ?
H15C C15B H15D 107.7 . . ?
C31B N16B C15B 112.3(4) . . ?
C31B N16B C17B 111.7(4) . . ?
C15B N16B C17B 110.2(4) . . ?
C31B N16B Zn3 104.8(3) . . ?
C15B N16B Zn3 107.6(3) . . ?
C17B N16B Zn3 110.1(3) . . ?
N16B C17B C18B 114.0(4) . . ?
N16B C17B H17B 108.8 . . ?
C18B C17B H17B 108.8 . . ?
N16B C17B H17C 108.8 . . ?
C18B C17B H17C 108.8 . . ?
H17B C17B H17C 107.7 . . ?
C19B C18B C23B 118.2(5) . . ?
C19B C18B C17B 118.8(5) . . ?
C23B C18B C17B 123.0(4) . . ?
C20B C19B C18B 121.5(6) . . ?
C20B C19B H19B 119.2 . . ?
C18B C19B H19B 119.2 . . ?
C21B C20B C19B 120.1(5) . . ?
C21B C20B H20B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C20B C21B C22B 119.7(5) . . ?
C20B C21B H21B 120.2 . . ?
C22B C21B H21B 120.2 . . ?
C23B C22B C21B 121.1(6) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C22B C23B C18B 119.3(5) . . ?
C22B C23B C24B 117.2(5) . . ?
C18B C23B C24B 123.5(5) . . ?
O26B C24B O25B 121.9(5) . . ?
O26B C24B C23B 118.1(5) . . ?
O25B C24B C23B 120.0(5) . . ?
C24B O25B Zn3 129.5(3) . . ?
C24B O26B Na3 166.8(4) . . ?
N11B C27B C28B 111.6(4) . . ?
N11B C27B H27A 109.3 . . ?
C28B C27B H27A 109.3 . . ?
N11B C27B H27B 109.3 . . ?
C28B C27B H27B 109.3 . . ?
H27A C27B H27B 108.0 . . ?
O30B C28B N29B 126.6(5) . . ?
O30B C28B C27B 116.8(4) . . ?
N29B C28B C27B 116.5(4) . . ?
C28B N29B Zn4 125.9(3) . . ?
C28B N29B Zn1 113.0(3) . . ?
Zn4 N29B Zn1 118.30(15) . . ?
C28B N29B H29B 95.5 . . ?
Zn4 N29B H29B 95.6 . . ?
Zn1 N29B H29B 95.6 . . ?
C28B O30B Zn6 136.0(3) . . ?
N16B C31B C32B 113.6(4) . . ?
N16B C31B H31A 108.8 . . ?
C32B C31B H31A 108.8 . . ?
N16B C31B H31B 108.8 . . ?
C32B C31B H31B 108.8 . . ?
H31A C31B H31B 107.7 . . ?
O34B C32B N33B 124.9(5) . . ?
O34B C32B C31B 117.2(5) . . ?
N33B C32B C31B 117.7(4) . . ?
C32B N33B Zn3 116.4(3) . . ?
C32B N33B Na1 119.8(3) . . ?
Zn3 N33B Na1 123.30(17) . . ?
C32B N33B H33B 97.1 . . ?
Zn3 N33B H33B 107.6 . . ?
Na1 N33B H33B 72.9 . . ?
C32B O34B Na2 137.9(4) . 4_575 ?
C2C O1C Zn5 100.8(3) . . ?
C2C O1C Zn6 133.2(3) . . ?
Zn5 O1C Zn6 123.34(17) . . ?
O3C C2C O1C 119.7(5) . . ?
O3C C2C C4C 120.6(5) . . ?
O1C C2C C4C 119.7(4) . . ?
C2C O3C Zn5 82.7(3) . . ?
C5C C4C C9C 119.6(5) . . ?
C5C C4C C2C 116.1(5) . . ?
C9C C4C C2C 124.4(5) . . ?
C6C C5C C4C 121.5(5) . . ?
C6C C5C H5C 119.3 . . ?
C4C C5C H5C 119.3 . . ?
C5C C6C C7C 119.2(5) . . ?
C5C C6C H6C 120.4 . . ?
C7C C6C H6C 120.4 . . ?
C8C C7C C6C 119.7(5) . . ?
C8C C7C H7C 120.1 . . ?
C6C C7C H7C 120.1 . . ?
C7C C8C C9C 122.4(5) . . ?
C7C C8C H8C 118.8 . . ?
C9C C8C H8C 118.8 . . ?
C8C C9C C4C 117.6(5) . . ?
C8C C9C C10C 119.0(5) . . ?
C4C C9C C10C 123.1(5) . . ?
N11C C10C C9C 116.3(4) . . ?
N11C C10C H10E 108.2 . . ?
C9C C10C H10E 108.2 . . ?
N11C C10C H10F 108.2 . . ?
C9C C10C H10F 108.2 . . ?
H10E C10C H10F 107.4 . . ?
C26C N11C C12C 109.9(4) . . ?
C26C N11C C10C 112.0(4) . . ?
C12C N11C C10C 107.5(4) . . ?
C26C N11C Zn6 102.7(3) . . ?
C12C N11C Zn6 107.3(3) . . ?
C10C N11C Zn6 117.3(3) . . ?
N11C C12C C13C 110.4(4) . . ?
N11C C12C H12E 109.6 . . ?
C13C C12C H12E 109.6 . . ?
N11C C12C H12F 109.6 . . ?
C13C C12C H12F 109.6 . . ?
H12E C12C H12F 108.1 . . ?
O14C C13C C12C 105.9(4) . . ?
O14C C13C C15C 110.6(5) . . ?
C12C C13C C15C 111.0(4) . . ?
O14C C13C H13C 109.7 . . ?
C12C C13C H13C 109.7 . . ?
C15C C13C H13C 109.7 . . ?
C13C O14C Zn6 107.7(3) . . ?
N16C C15C C13C 111.2(5) . . ?
N16C C15C H15E 109.4 . . ?
C13C C15C H15E 109.4 . . ?
N16C C15C H15F 109.4 . . ?
C13C C15C H15F 109.4 . . ?
H15E C15C H15F 108.0 . . ?
C24C N16C C15C 125.1(6) . . ?
C24C N16C C17C 112.5(5) . . ?
C15C N16C C17C 122.1(5) . . ?
N16C C17C C18C 102.9(6) . . ?
N16C C17C H17D 128.5 . . ?
C18C C17C H17D 128.5 . . ?
C23C C18C C19C 121.1(7) . . ?
C23C C18C C17C 109.4(6) . . ?
C19C C18C C17C 129.6(7) . . ?
C20C C19C C18C 116.7(8) . . ?
C20C C19C H19C 121.6 . . ?
C18C C19C H19C 121.6 . . ?
C19C C20C C21C 122.1(8) . . ?
C19C C20C H20C 119.0 . . ?
C21C C20C H20C 119.0 . . ?
C22C C21C C20C 121.1(8) . . ?
C22C C21C H21C 119.5 . . ?
C20C C21C H21C 119.5 . . ?
C21C C22C C23C 116.8(9) . . ?
C21C C22C H22C 121.6 . . ?
C23C C22C H22C 121.6 . . ?
C18C C23C C22C 122.3(7) . . ?
C18C C23C C24C 108.7(6) . . ?
C22C C23C C24C 129.0(8) . . ?
O25C C24C N16C 125.1(6) . . ?
O25C C24C C23C 128.6(6) . . ?
N16C C24C C23C 106.2(6) . . ?
N11C C26C C27C 110.1(5) . . ?
N11C C26C H26C 109.6 . . ?
C27C C26C H26C 109.6 . . ?
N11C C26C H26D 109.6 . . ?
C27C C26C H26D 109.6 . . ?
H26C C26C H26D 108.2 . . ?
O29C C27C N28C 123.4(7) . . ?
O29C C27C C26C 119.1(6) . . ?
N28C C27C C26C 117.5(5) . . ?
O29C C27C Na4' 32.4(4) . . ?
N28C C27C Na4' 143.0(5) . . ?
C26C C27C Na4' 93.3(4) . . ?
C27C N28C Zn6 113.4(4) . . ?
C27C N28C Na3 130.6(4) . . ?
Zn6 N28C Na3 114.6(2) . . ?
C27C N28C H28C 104.8 . . ?
Zn6 N28C H28C 137.8 . . ?
Na3 N28C H28C 26.1 . . ?
C27C O29C Na4 136.5(5) . . ?
C27C O29C Na4' 128.7(6) . . ?
C27C O29C Na4" 129.0(6) . . ?
C2D O1D Zn5 133.5(3) . . ?
O3D C2D O1D 122.1(5) . . ?
O3D C2D C4D 117.2(5) . . ?
O1D C2D C4D 120.7(5) . . ?
C5D C4D C9D 118.9(5) . . ?
C5D C4D C2D 118.1(5) . . ?
C9D C4D C2D 122.9(5) . . ?
C6D C5D C4D 121.3(6) . . ?
C6D C5D H5D 119.3 . . ?
C4D C5D H5D 119.3 . . ?
C5D C6D C7D 120.0(6) . . ?
C5D C6D H6D 120.0 . . ?
C7D C6D H6D 120.0 . . ?
C8D C7D C6D 119.2(6) . . ?
C8D C7D H7D 120.4 . . ?
C6D C7D H7D 120.4 . . ?
C7D C8D C9D 121.7(6) . . ?
C7D C8D H8D 119.2 . . ?
C9D C8D H8D 119.2 . . ?
C8D C9D C4D 118.8(5) . . ?
C8D C9D C10D 117.7(5) . . ?
C4D C9D C10D 123.2(5) . . ?
N11D C10D C9D 115.3(4) . . ?
N11D C10D H10G 108.4 . . ?
C9D C10D H10G 108.4 . . ?
N11D C10D H10H 108.4 . . ?
C9D C10D H10H 108.4 . . ?
H10G C10D H10H 107.5 . . ?
C27D N11D C12D 110.4(4) . . ?
C27D N11D C10D 111.6(4) . . ?
C12D N11D C10D 108.0(4) . . ?
C27D N11D Zn5 107.7(3) . . ?
C12D N11D Zn5 103.5(3) . . ?
C10D N11D Zn5 115.4(3) . . ?
N11D C12D C13D 109.3(4) . . ?
N11D C12D H12G 109.8 . . ?
C13D C12D H12G 109.8 . . ?
N11D C12D H12H 109.8 . . ?
C13D C12D H12H 109.8 . . ?
H12G C12D H12H 108.3 . . ?
O14D C13D C12D 107.5(4) . . ?
O14D C13D C15D 110.3(5) . . ?
C12D C13D C15D 116.2(5) . . ?
O14D C13D H13D 107.5 . . ?
C12D C13D H13D 107.5 . . ?
C15D C13D H13D 107.5 . . ?
C13D O14D Zn7 107.9(3) . . ?
C13D O14D Zn5 104.6(3) . . ?
Zn7 O14D Zn5 124.20(17) . . ?
N16D C15D C13D 113.5(4) . . ?
N16D C15D H15G 108.9 . . ?
C13D C15D H15G 108.9 . . ?
N16D C15D H15H 108.9 . . ?
C13D C15D H15H 108.9 . . ?
H15G C15D H15H 107.7 . . ?
C31D N16D C15D 111.7(5) . . ?
C31D N16D C17D 111.9(4) . . ?
C15D N16D C17D 110.3(5) . . ?
C31D N16D Zn7 106.4(4) . . ?
C15D N16D Zn7 104.7(3) . . ?
C17D N16D Zn7 111.8(3) . . ?
N16D C17D C18D 114.2(4) . . ?
N16D C17D H17E 108.7 . . ?
C18D C17D H17E 108.7 . . ?
N16D C17D H17F 108.7 . . ?
C18D C17D H17F 108.7 . . ?
H17E C17D H17F 107.6 . . ?
C19D C18D C23D 118.1(5) . . ?
C19D C18D C17D 117.7(5) . . ?
C23D C18D C17D 124.1(5) . . ?
C20D C19D C18D 121.7(5) . . ?
C20D C19D H19D 119.1 . . ?
C18D C19D H19D 119.1 . . ?
C21D C20D C19D 119.8(5) . . ?
C21D C20D H20D 120.1 . . ?
C19D C20D H20D 120.1 . . ?
C20D C21D C22D 119.5(5) . . ?
C20D C21D H21D 120.2 . . ?
C22D C21D H21D 120.2 . . ?
C21D C22D C23D 121.3(5) . . ?
C21D C22D H22D 119.4 . . ?
C23D C22D H22D 119.4 . . ?
C22D C23D C18D 119.6(5) . . ?
C22D C23D C24D 116.1(5) . . ?
C18D C23D C24D 124.3(5) . . ?
O26D C24D O25D 121.7(5) . . ?
O26D C24D C23D 118.0(4) . . ?
O25D C24D C23D 120.3(4) . . ?
C24D O25D Zn7 133.6(3) . . ?
C24D O26D Na1 164.8(3) . . ?
N11D C27D C28D 112.0(4) . . ?
N11D C27D H27C 109.2 . . ?
C28D C27D H27C 109.2 . . ?
N11D C27D H27D 109.2 . . ?
C28D C27D H27D 109.2 . . ?
H27C C27D H27D 107.9 . . ?
O30D C28D N29D 125.9(5) . . ?
O30D C28D C27D 117.3(4) . . ?
N29D C28D C27D 116.7(4) . . ?
C28D N29D Zn4 122.3(3) . . ?
C28D N29D Zn5 113.6(3) . . ?
Zn4 N29D Zn5 120.74(16) . . ?
C28D N29D H29D 96.1 . . ?
Zn4 N29D H29D 96.2 . . ?
Zn5 N29D H29D 96.2 . . ?
C28D O30D Zn2 138.5(3) . . ?
C32D C31D N16D 114.8(5) . . ?
C32D C31D H31C 108.6 . . ?
N16D C31D H31C 108.6 . . ?
C32D C31D H31D 108.6 . . ?
N16D C31D H31D 108.6 . . ?
H31C C31D H31D 107.5 . . ?
O34D C32D N33D 122.4(8) . . ?
O34D C32D C31D 117.5(7) . . ?
N33D C32D C31D 120.1(6) . . ?
C32D N33D Zn7 116.1(5) . . ?
C32D N33D Na3 119.4(5) . . ?
Zn7 N33D Na3 124.4(2) . . ?
C32D N33D H33D 99.1 . . ?
Zn7 N33D H33D 73.9 . . ?
Na3 N33D H33D 99.4 . . ?
O14 Zn10 Cl12 108.89(12) . . ?
O14 Zn10 Cl13 112.22(13) . . ?
Cl12 Zn10 Cl13 108.42(6) . . ?
O14 Zn10 Cl11 97.89(13) . . ?
Cl12 Zn10 Cl11 115.40(6) . . ?
Cl13 Zn10 Cl11 113.66(6) . . ?
Zn10 O14 H14 117.2 . . ?
O2S Na1 O26D 152.1(3) . . ?
O2S Na1 O1S 87.7(2) . . ?
O26D Na1 O1S 101.16(19) . . ?
O2S Na1 N33B 122.7(3) . . ?
O26D Na1 N33B 84.48(14) . . ?
O1S Na1 N33B 86.91(16) . . ?
O2S Na1 N28A 84.1(2) . . ?
O26D Na1 N28A 81.55(14) . . ?
O1S Na1 N28A 166.50(18) . . ?
N33B Na1 N28A 106.55(15) . . ?
O29A Na2 O34B 101.91(19) . 4_576 ?
O29A Na2 O3S 84.19(19) . 1_455 ?
O34B Na2 O3S 91.96(18) 4_576 1_455 ?
O29A Na2 O8S 171.6(3) . 1_455 ?
O34B Na2 O8S 86.5(2) 4_576 1_455 ?
O3S Na2 O8S 96.0(2) 1_455 1_455 ?
O29A Na2 O7S 97.4(2) . . ?
O34B Na2 O7S 92.80(19) 4_576 . ?
O3S Na2 O7S 174.6(2) 1_455 . ?
O8S Na2 O7S 81.6(3) 1_455 . ?
O29A Na2 O13S 89.1(2) . 1_455 ?
O34B Na2 O13S 166.5(2) 4_576 1_455 ?
O3S Na2 O13S 97.1(2) 1_455 1_455 ?
O8S Na2 O13S 82.6(3) 1_455 1_455 ?
O7S Na2 O13S 77.8(2) . 1_455 ?
O16" Na3 O26B 123.9(6) . . ?
O16' Na3 O26B 132.8(3) . . ?
O16" Na3 N33D 110.6(7) . . ?
O16' Na3 N33D 142.6(3) . . ?
O26B Na3 N33D 84.5(2) . . ?
O16" Na3 N28C 134.9(7) . . ?
O16' Na3 N28C 84.5(3) . . ?
O26B Na3 N28C 85.43(18) . . ?
N33D Na3 N28C 105.1(2) . . ?
O26B Na3 O16S 97.1(3) . . ?
N33D Na3 O16S 82.8(3) . . ?
N28C Na3 O16S 171.9(3) . . ?
O29C Na4 O14S 112.6(6) . 4_575 ?
O29C Na4 O15S 116.7(4) . . ?
O14S Na4 O15S 117.7(5) 4_575 . ?
O29C Na4 O11S 96.9(5) . . ?
O14S Na4 O11S 72.0(6) 4_575 . ?
O15S Na4 O11S 66.6(4) . . ?
O14S Na4' O29C 112.3(7) 4_575 . ?
O14S Na4' O11S 88.6(9) 4_575 . ?
O29C Na4' O11S 118.2(7) . . ?
O14S Na4' O15' 124.6(8) 4_575 . ?
O29C Na4' O15' 109.7(6) . . ?
O11S Na4' O15' 101.9(7) . . ?
O29C Na4" O14S 76.9(6) . 4_575 ?
Na1 O1S H1S1 158.6 . . ?
Na1 O1S H1S2 91.1 . . ?
H1S1 O1S H1S2 99.4 . . ?
Na1 O2S H2S1 93.5 . . ?
Na1 O2S H2S2 125.7 . . ?
H2S1 O2S H2S2 116.2 . . ?
Na2 O3S H3S2 142.5 1_655 . ?
Na2 O3S H3S1 104.2 1_655 . ?
H3S2 O3S H3S1 92.2 . . ?
H4S1 O4S H4S2 128.1 . . ?
H5S1 O5S H5S2 111.2 . . ?
H6S1 O6S H6S2 94.2 . . ?
Na2 O7S H7S1 104.4 . . ?
Na2 O7S H7S2 93.8 . . ?
H7S1 O7S H7S2 124.6 . . ?
Na2 O8S H8S1 158.9 1_655 . ?
Na2 O8S H8S2 91.6 1_655 . ?
H8S1 O8S H8S2 82.3 . . ?
H9S1 O9S H9S2 114.0 . . ?
H101 O10S H102 93.7 . . ?
Na4' O11S Na4 3.0(5) . . ?
Na4' O11S H111 126.9 . . ?
Na4 O11S H111 129.6 . . ?
Na4' O11S H112 44.0 . . ?
Na4 O11S H112 42.9 . . ?
H111 O11S H112 147.3 . . ?
H121 O12S H122 107.4 . . ?
Na2 O13S H131 41.3 1_655 . ?
Na2 O13S H132 114.4 1_655 . ?
H131 O13S H132 107.6 . . ?
Na4' O14S H141 129.2 4_576 . ?
Na4 O14S H141 114.5 4_576 . ?
Na4" O14S H141 100.7 4_576 . ?
Na4' O14S H142 98.2 4_576 . ?
Na4 O14S H142 112.2 4_576 . ?
Na4" O14S H142 133.8 4_576 . ?
H141 O14S H142 95.3 . . ?
Na4 O15S H151 79.5 . . ?
Na4 O15S H152 133.2 . . ?
H151 O15S H152 92.2 . . ?
Na4' O15' H153 64.3 . . ?
Na4' O15' H154 117.0 . . ?
H153 O15' H154 66.2 . . ?
Na3 O16S H161 75.0 . . ?
Na3 O16S H162 24.6 . . ?
H161 O16S H162 93.9 . . ?
Na3 O16' H163 91.4 . . ?
Na3 O16' H164 75.8 . . ?
H163 O16' H164 99.7 . . ?
Na3 O16" H165 73.6 . . ?
Na3 O16" H166 73.0 . . ?
H165 O16" H166 141.2 . . ?
C1T O1T H1T 94.9 . . ?
O1T C1T H1T1 109.5 . . ?
O1T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
O1T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C2T O2T H2T 105.8 . . ?
O2T C2T H2T1 109.5 . . ?
O2T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
O2T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1B 2.003(4) . ?
Zn1 O3A 2.032(3) . ?
Zn1 O14B 2.052(3) . ?
Zn1 N11B 2.089(4) . ?
Zn1 N29B 2.282(3) . ?
Zn1 O1A 2.406(4) . ?
Zn2 O8 2.020(3) . ?
Zn2 N28A 2.074(4) . ?
Zn2 O3A 2.107(3) . ?
Zn2 N11A 2.108(4) . ?
Zn2 O30D 2.113(4) . ?
Zn2 O14A 2.258(4) . ?
Zn3 N33B 2.003(3) . ?
Zn3 O25B 2.004(3) . ?
Zn3 O14B 2.009(3) . ?
Zn3 O8 2.060(3) . ?
Zn3 N16B 2.158(4) . ?
Zn4 O8 1.975(3) . ?
Zn4 O9 1.982(3) . ?
Zn4 N29B 2.036(3) . ?
Zn4 N29D 2.052(3) . ?
Zn5 O1D 1.996(3) . ?
Zn5 O14D 2.053(4) . ?
Zn5 O1C 2.058(3) . ?
Zn5 N11D 2.112(4) . ?
Zn5 N29D 2.185(3) . ?
Zn5 O3C 2.484(4) . ?
Zn6 O9 2.022(3) . ?
Zn6 N28C 2.070(4) . ?
Zn6 O1C 2.088(3) . ?
Zn6 O30B 2.117(4) . ?
Zn6 N11C 2.137(4) . ?
Zn6 O14C 2.253(4) . ?
Zn7 O25D 1.982(3) . ?
Zn7 N33D 1.998(4) . ?
Zn7 O14D 2.027(4) . ?
Zn7 O9 2.051(3) . ?
Zn7 N16D 2.158(5) . ?
O8 H8E 1.0000 . ?
O9 H9A 1.0000 . ?
O1A C2A 1.247(6) . ?
C2A O3A 1.291(6) . ?
C2A C4A 1.494(7) . ?
C4A C5A 1.397(7) . ?
C4A C9A 1.411(7) . ?
C5A C6A 1.384(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.384(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.390(8) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.384(7) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.517(7) . ?
C10A N11A 1.494(7) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
N11A C26A 1.479(6) . ?
N11A C12A 1.490(6) . ?
C12A C13A 1.518(7) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A O14A 1.437(6) . ?
C13A C15A 1.525(7) . ?
C13A H13A 1.0000 . ?
C15A N16A 1.447(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
N16A C24A 1.349(7) . ?
N16A C17A 1.451(7) . ?
C17A C18A 1.499(8) . ?
C17A H17A 0.9500 . ?
C18A C23A 1.383(8) . ?
C18A C19A 1.389(8) . ?
C19A C20A 1.376(9) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.370(9) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.401(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.388(8) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.483(8) . ?
C24A O25A 1.224(7) . ?
C26A C27A 1.539(8) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A O29A 1.246(7) . ?
C27A N28A 1.266(7) . ?
N28A Na1 2.440(4) . ?
N28A H28A 0.8995 . ?
O29A Na2 2.334(5) . ?
O1B C2B 1.270(6) . ?
C2B O3B 1.249(6) . ?
C2B C4B 1.510(7) . ?
C4B C5B 1.396(7) . ?
C4B C9B 1.401(7) . ?
C5B C6B 1.379(8) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.374(9) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.387(8) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.395(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.511(7) . ?
C10B N11B 1.491(6) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11B C27B 1.473(6) . ?
N11B C12B 1.501(6) . ?
C12B C13B 1.529(7) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B O14B 1.434(6) . ?
C13B C15B 1.531(7) . ?
C13B H13B 1.0000 . ?
C15B N16B 1.482(7) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
N16B C31B 1.478(6) . ?
N16B C17B 1.496(6) . ?
C17B C18B 1.500(7) . ?
C17B H17B 0.9900 . ?
C17B H17C 0.9900 . ?
C18B C19B 1.401(7) . ?
C18B C23B 1.418(8) . ?
C19B C20B 1.381(9) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.377(10) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.395(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.390(8) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.495(7) . ?
C24B O26B 1.247(6) . ?
C24B O25B 1.274(6) . ?
O26B Na3 2.288(5) . ?
C27B C28B 1.532(7) . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C28B O30B 1.236(6) . ?
C28B N29B 1.273(6) . ?
N29B H29B 0.9000 . ?
C31B C32B 1.520(7) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C32B O34B 1.247(7) . ?
C32B N33B 1.269(7) . ?
N33B Na1 2.374(4) . ?
N33B H33B 0.8997 . ?
O34B Na2 2.342(5) 4_575 ?
O1C C2C 1.297(6) . ?
C2C O3C 1.238(6) . ?
C2C C4C 1.500(7) . ?
C4C C5C 1.392(8) . ?
C4C C9C 1.414(7) . ?
C5C C6C 1.387(8) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.389(9) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.375(9) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.401(8) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.502(8) . ?
C10C N11C 1.493(7) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
N11C C26C 1.478(7) . ?
N11C C12C 1.489(7) . ?
C12C C13C 1.518(8) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C O14C 1.429(6) . ?
C13C C15C 1.537(8) . ?
C13C H13C 1.0000 . ?
C15C N16C 1.457(8) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
N16C C24C 1.339(8) . ?
N16C C17C 1.458(8) . ?
C17C C18C 1.482(9) . ?
C17C H17D 0.9500 . ?
C18C C23C 1.357(10) . ?
C18C C19C 1.404(10) . ?
C19C C20C 1.372(12) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.393(13) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.372(12) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.402(10) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.490(10) . ?
C24C O25C 1.245(8) . ?
C26C C27C 1.534(9) . ?
C26C H26C 0.9900 . ?
C26C H26D 0.9900 . ?
C27C O29C 1.243(8) . ?
C27C N28C 1.251(8) . ?
N28C Na3 2.416(7) . ?
N28C H28C 0.9003 . ?
O29C Na4 1.981(9) . ?
O29C Na4' 2.051(14) . ?
O29C Na4" 2.608(16) . ?
O1D C2D 1.271(7) . ?
C2D O3D 1.245(7) . ?
C2D C4D 1.513(7) . ?
C4D C5D 1.387(8) . ?
C4D C9D 1.417(8) . ?
C5D C6D 1.386(8) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.389(9) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.386(9) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.391(8) . ?
C8D H8D 0.9500 . ?
C9D C10D 1.508(8) . ?
C10D N11D 1.493(7) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
N11D C27D 1.472(6) . ?
N11D C12D 1.489(7) . ?
C12D C13D 1.520(8) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D O14D 1.431(6) . ?
C13D C15D 1.535(8) . ?
C13D H13D 1.0000 . ?
C15D N16D 1.484(8) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
N16D C31D 1.482(8) . ?
N16D C17D 1.497(7) . ?
C17D C18D 1.509(8) . ?
C17D H17E 0.9900 . ?
C17D H17F 0.9900 . ?
C18D C19D 1.395(7) . ?
C18D C23D 1.407(8) . ?
C19D C20D 1.390(8) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.377(9) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.388(8) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.393(8) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.506(7) . ?
C24D O26D 1.237(6) . ?
C24D O25D 1.282(6) . ?
O26D Na1 2.326(4) . ?
C27D C28D 1.521(7) . ?
C27D H27C 0.9900 . ?
C27D H27D 0.9900 . ?
C28D O30D 1.225(6) . ?
C28D N29D 1.291(6) . ?
N29D H29D 0.9003 . ?
C31D C32D 1.463(10) . ?
C31D H31C 0.9900 . ?
C31D H31D 0.9900 . ?
C32D O34D 1.229(9) . ?
C32D N33D 1.278(9) . ?
N33D Na3 2.296(6) . ?
N33D H33D 0.8998 . ?
Zn10 O14 2.009(4) . ?
Zn10 Cl12 2.2381(15) . ?
Zn10 Cl13 2.2614(15) . ?
Zn10 Cl11 2.2623(16) . ?
O14 H14 0.9878 . ?
Na1 O2S 2.308(7) . ?
Na1 O1S 2.358(5) . ?
Na2 O34B 2.342(5) 4_576 ?
Na2 O3S 2.421(5) 1_455 ?
Na2 O8S 2.455(8) 1_455 ?
Na2 O7S 2.501(6) . ?
Na2 O13S 2.525(8) 1_455 ?
Na3 O16" 2.058(19) . ?
Na3 O16' 2.229(11) . ?
Na3 O16S 2.612(12) . ?
Na4 O14S 2.089(16) 4_575 ?
Na4 O15S 2.501(12) . ?
Na4 O11S 2.781(16) . ?
Na4' O14S 2.028(18) 4_575 ?
Na4' O11S 2.148(18) . ?
Na4' O15' 2.257(16) . ?
Na4" O14S 2.83(2) 4_575 ?
O1S H1S1 0.9008 . ?
O1S H1S2 0.8999 . ?
O2S H2S1 0.9000 . ?
O2S H2S2 0.8999 . ?
O3S Na2 2.421(5) 1_655 ?
O3S H3S2 0.9000 . ?
O3S H3S1 0.8999 . ?
O4S H4S1 0.8999 . ?
O4S H4S2 0.9003 . ?
O5S H5S1 0.9002 . ?
O5S H5S2 0.9000 . ?
O6S H6S1 0.8998 . ?
O6S H6S2 0.9003 . ?
O7S H7S1 0.8994 . ?
O7S H7S2 0.8999 . ?
O8S Na2 2.455(8) 1_655 ?
O8S H8S1 0.8998 . ?
O8S H8S2 0.9372 . ?
O9S H9S1 0.8511 . ?
O9S H9S2 0.9001 . ?
O10S H101 0.8390 . ?
O10S H102 0.9001 . ?
O11S H111 0.8998 . ?
O11S H112 0.9002 . ?
O12S H121 0.9001 . ?
O12S H122 0.8492 . ?
O13S Na2 2.524(8) 1_655 ?
O13S H131 0.9599 . ?
O13S H132 0.9599 . ?
O14S Na4' 2.027(18) 4_576 ?
O14S Na4 2.089(16) 4_576 ?
O14S Na4" 2.83(2) 4_576 ?
O14S H141 0.9002 . ?
O14S H142 0.8998 . ?
O15S H151 0.9001 . ?
O15S H152 0.8999 . ?
O15' H153 0.9000 . ?
O15' H154 0.9001 . ?
O16S H161 0.8997 . ?
O16S H162 0.9006 . ?
O16' H163 0.9000 . ?
O16' H164 0.8999 . ?
O16" H165 0.9001 . ?
O16" H166 0.8999 . ?
O1T C1T 1.381(10) . ?
O1T H1T 1.0116 . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
O2T C2T 1.442(17) . ?
O2T H2T 1.0066 . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
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
O8 H8E O26D 1.00 1.68 2.680(5) 174.6 .
O8 H8E O25D 1.00 2.45 3.095(5) 122.0 .
O9 H9A O26B 1.00 1.71 2.700(5) 168.7 .
O9 H9A O25B 1.00 2.43 3.083(5) 122.0 .
N28A H28A O2S 0.90 2.34 3.182(8) 156.6 .
N29B H29B O1A 0.90 2.60 3.146(5) 119.5 .
N28C H28C O16' 0.90 2.29 3.125(10) 153.4 .
O14 H14 O1T 0.99 1.70 2.667(7) 164.5 .
O1S H1S1 Cl13 0.90 2.49 3.364(5) 164.3 4_576
O1S H1S2 O34B 0.90 1.89 2.761(6) 161.1 .
O2S H2S1 O29A 0.90 2.41 3.147(10) 139.3 .
O2S H2S2 O10S 0.90 2.05 2.709(17) 129.5 .
O3S H3S2 Cl13 0.90 2.44 3.325(5) 169.4 1_656
O3S H3S1 Cl12 0.90 2.51 3.269(5) 141.6 1_656
O4S H4S1 O6S 0.90 1.86 2.758(7) 175.5 .
O4S H4S2 O1A 0.90 2.20 3.081(6) 165.0 3_666
O5S H5S1 O3C 0.90 2.10 2.915(6) 149.9 .
O5S H5S2 O4S 0.90 1.94 2.840(7) 179.9 3_666
O6S H6S1 O3S 0.90 1.96 2.850(7) 169.9 .
O6S H6S2 O13S 0.90 1.80 2.668(9) 162.3 .
O7S H7S1 O25A 0.90 1.89 2.766(7) 163.1 4_576
O7S H7S2 O2S 0.90 2.28 3.182(10) 179.7 .
O8S H8S1 O25C 0.90 2.31 2.980(9) 130.7 .
O8S H8S2 O10S 0.94 2.03 2.793(12) 137.8 4_676
O9S H9S1 O25C 0.85 1.98 2.831(8) 179.6 .
O9S H9S2 O16' 0.90 1.97 2.614(14) 127.5 4_576
O9S H9S2 O16" 0.90 2.59 3.42(2) 154.0 4_576
O10S H101 O25A 0.84 1.95 2.784(10) 170.3 .
O10S H102 O14S 0.90 2.03 2.93(2) 179.7 4_475
O11S H111 O13S 0.90 1.55 2.45(2) 179.5 .
O11S H112 O14S 0.90 2.02 2.92(2) 179.8 4_575
O12S H121 O7S 0.90 2.40 3.258(19) 159.9 1_655
O12S H121 O8S 0.90 2.53 3.060(18) 117.9 .
O12S H122 O34D 0.85 2.43 3.283(17) 179.4 .
O13S H131 O7S 0.96 2.29 3.156(8) 150.2 1_655
O13S H132 O12S 0.96 1.90 2.772(14) 149.8 .
O14S H141 O34D 0.90 1.84 2.740(13) 179.1 .
O14S H142 O9S 0.90 2.29 3.185(19) 179.5 .
O15S H151 O11S 0.90 2.10 2.909(14) 149.3 .
O15S H152 O5S 0.90 1.90 2.801(10) 179.7 3_666
O15' H153 O11S 0.90 2.66 3.422(16) 143.2 .
O15' H154 O5S 0.90 2.33 3.229(13) 179.8 3_666
O16S H161 O34D 0.90 1.76 2.657(12) 179.5 .
O16S H161 N33D 0.90 2.66 3.253(10) 124.6 .
O16' H163 O29C 0.90 1.94 2.835(13) 179.1 .
O16' H163 N28C 0.90 2.54 3.125(10) 123.0 .
O16' H164 O12S 0.90 1.79 2.691(16) 179.5 .
O16" H165 O34D 0.90 2.23 3.13(2) 179.5 .
O1T H1T O2T 1.01 1.78 2.744(9) 158.4 .
O2T H2T O3D 1.01 1.97 2.630(9) 120.6 3_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 Zn4 O8 Zn2 -153.50(16) . . . . ?
N29B Zn4 O8 Zn2 81.68(18) . . . . ?
N29D Zn4 O8 Zn2 -30.5(2) . . . . ?
O9 Zn4 O8 Zn3 68.1(2) . . . . ?
N29B Zn4 O8 Zn3 -56.76(17) . . . . ?
N29D Zn4 O8 Zn3 -168.90(14) . . . . ?
N28A Zn2 O8 Zn4 130.33(17) . . . . ?
O3A Zn2 O8 Zn4 -53.10(18) . . . . ?
O30D Zn2 O8 Zn4 41.42(18) . . . . ?
O14A Zn2 O8 Zn4 -136.50(17) . . . . ?
N28A Zn2 O8 Zn3 -95.39(19) . . . . ?
O3A Zn2 O8 Zn3 81.18(18) . . . . ?
O30D Zn2 O8 Zn3 175.70(18) . . . . ?
O14A Zn2 O8 Zn3 -2.22(19) . . . . ?
N33B Zn3 O8 Zn4 -146.67(17) . . . . ?
O25B Zn3 O8 Zn4 -25.37(16) . . . . ?
O14B Zn3 O8 Zn4 87.15(17) . . . . ?
N33B Zn3 O8 Zn2 76.94(19) . . . . ?
O25B Zn3 O8 Zn2 -161.76(19) . . . . ?
O14B Zn3 O8 Zn2 -49.24(19) . . . . ?
O8 Zn4 O9 Zn6 -153.82(16) . . . . ?
N29B Zn4 O9 Zn6 -30.7(2) . . . . ?
N29D Zn4 O9 Zn6 80.23(19) . . . . ?
O8 Zn4 O9 Zn7 68.0(2) . . . . ?
N29B Zn4 O9 Zn7 -168.83(15) . . . . ?
N29D Zn4 O9 Zn7 -57.95(17) . . . . ?
N28C Zn6 O9 Zn4 130.17(19) . . . . ?
O1C Zn6 O9 Zn4 -52.87(19) . . . . ?
O30B Zn6 O9 Zn4 40.92(19) . . . . ?
N11C Zn6 O9 Zn4 -170.5(8) . . . . ?
O14C Zn6 O9 Zn4 -137.01(18) . . . . ?
N28C Zn6 O9 Zn7 -96.0(2) . . . . ?
O1C Zn6 O9 Zn7 80.94(19) . . . . ?
O30B Zn6 O9 Zn7 174.74(18) . . . . ?
N11C Zn6 O9 Zn7 -36.7(10) . . . . ?
O14C Zn6 O9 Zn7 -3.19(19) . . . . ?
O25D Zn7 O9 Zn4 -24.17(17) . . . . ?
N33D Zn7 O9 Zn4 -148.8(2) . . . . ?
O14D Zn7 O9 Zn4 88.89(17) . . . . ?
O25D Zn7 O9 Zn6 -160.8(2) . . . . ?
N33D Zn7 O9 Zn6 74.6(2) . . . . ?
O14D Zn7 O9 Zn6 -47.7(2) . . . . ?
O1B Zn1 O1A C2A -98.1(3) . . . . ?
O3A Zn1 O1A C2A 1.0(3) . . . . ?
O14B Zn1 O1A C2A 0.8(5) . . . . ?
N11B Zn1 O1A C2A 164.0(3) . . . . ?
N29B Zn1 O1A C2A 91.4(3) . . . . ?
Zn1 O1A C2A O3A -1.6(4) . . . . ?
Zn1 O1A C2A C4A -179.7(4) . . . . ?
O1A C2A O3A Zn1 1.8(5) . . . . ?
C4A C2A O3A Zn1 -180.0(4) . . . . ?
O1A C2A O3A Zn2 -161.3(3) . . . . ?
C4A C2A O3A Zn2 16.9(7) . . . . ?
O1B Zn1 O3A C2A 84.3(3) . . . . ?
O14B Zn1 O3A C2A 179.0(3) . . . . ?
N11B Zn1 O3A C2A -67.7(6) . . . . ?
N29B Zn1 O3A C2A -85.9(3) . . . . ?
O1A Zn1 O3A C2A -1.0(3) . . . . ?
O1B Zn1 O3A Zn2 -110.2(2) . . . . ?
O14B Zn1 O3A Zn2 -15.6(2) . . . . ?
N11B Zn1 O3A Zn2 97.7(5) . . . . ?
N29B Zn1 O3A Zn2 79.6(2) . . . . ?
O1A Zn1 O3A Zn2 164.5(3) . . . . ?
O8 Zn2 O3A C2A 120.7(4) . . . . ?
N11A Zn2 O3A C2A -66.6(4) . . . . ?
O30D Zn2 O3A C2A 29.2(4) . . . . ?
O14A Zn2 O3A C2A -147.2(4) . . . . ?
O8 Zn2 O3A Zn1 -38.9(2) . . . . ?
N11A Zn2 O3A Zn1 133.7(2) . . . . ?
O30D Zn2 O3A Zn1 -130.4(2) . . . . ?
O14A Zn2 O3A Zn1 53.20(19) . . . . ?
O1A C2A C4A C5A 38.4(7) . . . . ?
O3A C2A C4A C5A -139.8(5) . . . . ?
O1A C2A C4A C9A -141.9(5) . . . . ?
O3A C2A C4A C9A 39.9(7) . . . . ?
C9A C4A C5A C6A -1.1(8) . . . . ?
C2A C4A C5A C6A 178.6(5) . . . . ?
C4A C5A C6A C7A 0.6(8) . . . . ?
C5A C6A C7A C8A 0.7(8) . . . . ?
C6A C7A C8A C9A -1.4(8) . . . . ?
C7A C8A C9A C4A 0.8(7) . . . . ?
C7A C8A C9A C10A 174.3(5) . . . . ?
C5A C4A C9A C8A 0.4(7) . . . . ?
C2A C4A C9A C8A -179.3(5) . . . . ?
C5A C4A C9A C10A -172.8(5) . . . . ?
C2A C4A C9A C10A 7.4(7) . . . . ?
C8A C9A C10A N11A 100.8(5) . . . . ?
C4A C9A C10A N11A -86.0(6) . . . . ?
C9A C10A N11A C26A -69.7(5) . . . . ?
C9A C10A N11A C12A 170.5(4) . . . . ?
C9A C10A N11A Zn2 49.8(5) . . . . ?
N28A Zn2 N11A C26A -35.3(3) . . . . ?
O3A Zn2 N11A C26A 146.9(3) . . . . ?
O30D Zn2 N11A C26A 52.4(3) . . . . ?
O14A Zn2 N11A C26A -129.9(3) . . . . ?
N28A Zn2 N11A C12A 79.3(3) . . . . ?
O3A Zn2 N11A C12A -98.5(3) . . . . ?
O30D Zn2 N11A C12A 167.0(3) . . . . ?
O14A Zn2 N11A C12A -15.3(3) . . . . ?
N28A Zn2 N11A C10A -159.9(3) . . . . ?
O3A Zn2 N11A C10A 22.3(3) . . . . ?
O30D Zn2 N11A C10A -72.2(3) . . . . ?
O14A Zn2 N11A C10A 105.5(3) . . . . ?
C26A N11A C12A C13A 154.8(4) . . . . ?
C10A N11A C12A C13A -82.9(5) . . . . ?
Zn2 N11A C12A C13A 44.2(5) . . . . ?
N11A C12A C13A O14A -58.7(5) . . . . ?
N11A C12A C13A C15A -178.3(4) . . . . ?
C12A C13A O14A Zn2 40.7(4) . . . . ?
C15A C13A O14A Zn2 159.4(3) . . . . ?
O8 Zn2 O14A C13A 168.0(3) . . . . ?
N28A Zn2 O14A C13A -94.0(3) . . . . ?
O3A Zn2 O14A C13A 76.8(3) . . . . ?
N11A Zn2 O14A C13A -14.8(3) . . . . ?
O14A C13A C15A N16A 61.0(6) . . . . ?
C12A C13A C15A N16A 178.1(4) . . . . ?
C13A C15A N16A C24A -110.7(6) . . . . ?
C13A C15A N16A C17A 70.2(6) . . . . ?
C24A N16A C17A C18A 2.6(6) . . . . ?
C15A N16A C17A C18A -178.2(4) . . . . ?
N16A C17A C18A C23A -2.9(6) . . . . ?
N16A C17A C18A C19A 176.1(5) . . . . ?
C23A C18A C19A C20A -0.8(8) . . . . ?
C17A C18A C19A C20A -179.7(5) . . . . ?
C18A C19A C20A C21A 0.3(8) . . . . ?
C19A C20A C21A C22A 0.5(9) . . . . ?
C20A C21A C22A C23A -0.8(8) . . . . ?
C19A C18A C23A C22A 0.5(8) . . . . ?
C17A C18A C23A C22A 179.6(5) . . . . ?
C19A C18A C23A C24A -176.8(5) . . . . ?
C17A C18A C23A C24A 2.2(6) . . . . ?
C21A C22A C23A C18A 0.3(8) . . . . ?
C21A C22A C23A C24A 177.0(5) . . . . ?
C15A N16A C24A O25A 0.6(9) . . . . ?
C17A N16A C24A O25A 179.8(5) . . . . ?
C15A N16A C24A C23A 179.5(4) . . . . ?
C17A N16A C24A C23A -1.3(6) . . . . ?
C18A C23A C24A O25A 178.2(6) . . . . ?
C22A C23A C24A O25A 1.2(10) . . . . ?
C18A C23A C24A N16A -0.6(6) . . . . ?
C22A C23A C24A N16A -177.7(5) . . . . ?
C12A N11A C26A C27A -71.9(5) . . . . ?
C10A N11A C26A C27A 169.1(4) . . . . ?
Zn2 N11A C26A C27A 41.4(4) . . . . ?
N11A C26A C27A O29A 154.9(5) . . . . ?
N11A C26A C27A N28A -25.6(6) . . . . ?
O29A C27A N28A Zn2 173.2(5) . . . . ?
C26A C27A N28A Zn2 -6.3(6) . . . . ?
O29A C27A N28A Na1 -22.4(8) . . . . ?
C26A C27A N28A Na1 158.1(3) . . . . ?
O8 Zn2 N28A C27A -162.9(3) . . . . ?
N11A Zn2 N28A C27A 24.4(3) . . . . ?
O30D Zn2 N28A C27A -71.7(4) . . . . ?
O14A Zn2 N28A C27A 104.4(4) . . . . ?
O8 Zn2 N28A Na1 29.87(19) . . . . ?
N11A Zn2 N28A Na1 -142.8(2) . . . . ?
O30D Zn2 N28A Na1 121.10(18) . . . . ?
O14A Zn2 N28A Na1 -62.81(18) . . . . ?
N28A C27A O29A Na2 158.2(10) . . . . ?
C26A C27A O29A Na2 -22.3(16) . . . . ?
O3A Zn1 O1B C2B -108.8(4) . . . . ?
O14B Zn1 O1B C2B 150.9(4) . . . . ?
N11B Zn1 O1B C2B 63.2(4) . . . . ?
N29B Zn1 O1B C2B 8.5(10) . . . . ?
O1A Zn1 O1B C2B -50.6(4) . . . . ?
Zn1 O1B C2B O3B 164.2(4) . . . . ?
Zn1 O1B C2B C4B -15.5(7) . . . . ?
O3B C2B C4B C5B -41.2(7) . . . . ?
O1B C2B C4B C5B 138.6(5) . . . . ?
O3B C2B C4B C9B 135.8(5) . . . . ?
O1B C2B C4B C9B -44.5(7) . . . . ?
C9B C4B C5B C6B -1.9(8) . . . . ?
C2B C4B C5B C6B 175.2(5) . . . . ?
C4B C5B C6B C7B 0.1(8) . . . . ?
C5B C6B C7B C8B 1.0(8) . . . . ?
C6B C7B C8B C9B -0.4(8) . . . . ?
C7B C8B C9B C4B -1.4(8) . . . . ?
C7B C8B C9B C10B -176.8(5) . . . . ?
C5B C4B C9B C8B 2.5(7) . . . . ?
C2B C4B C9B C8B -174.4(5) . . . . ?
C5B C4B C9B C10B 177.7(5) . . . . ?
C2B C4B C9B C10B 0.8(8) . . . . ?
C8B C9B C10B N11B -101.8(5) . . . . ?
C4B C9B C10B N11B 83.0(6) . . . . ?
C9B C10B N11B C27B 68.2(5) . . . . ?
C9B C10B N11B C12B -170.4(4) . . . . ?
C9B C10B N11B Zn1 -57.2(5) . . . . ?
O1B Zn1 N11B C27B -142.2(3) . . . . ?
O3A Zn1 N11B C27B 9.9(7) . . . . ?
O14B Zn1 N11B C27B 124.8(3) . . . . ?
N29B Zn1 N11B C27B 28.5(3) . . . . ?
O1A Zn1 N11B C27B -49.0(3) . . . . ?
O1B Zn1 N11B C10B -16.0(3) . . . . ?
O3A Zn1 N11B C10B 136.1(5) . . . . ?
O14B Zn1 N11B C10B -109.0(3) . . . . ?
N29B Zn1 N11B C10B 154.7(3) . . . . ?
O1A Zn1 N11B C10B 77.2(3) . . . . ?
O1B Zn1 N11B C12B 100.9(3) . . . . ?
O3A Zn1 N11B C12B -107.0(5) . . . . ?
O14B Zn1 N11B C12B 7.9(3) . . . . ?
N29B Zn1 N11B C12B -88.4(3) . . . . ?
O1A Zn1 N11B C12B -165.9(3) . . . . ?
C27B N11B C12B C13B -153.8(4) . . . . ?
C10B N11B C12B C13B 83.7(5) . . . . ?
Zn1 N11B C12B C13B -36.8(4) . . . . ?
N11B C12B C13B O14B 61.7(5) . . . . ?
N11B C12B C13B C15B -173.7(4) . . . . ?
C12B C13B O14B Zn3 85.0(4) . . . . ?
C15B C13B O14B Zn3 -40.1(4) . . . . ?
C12B C13B O14B Zn1 -49.5(4) . . . . ?
C15B C13B O14B Zn1 -174.7(3) . . . . ?
N33B Zn3 O14B C13B 103.2(3) . . . . ?
O25B Zn3 O14B C13B -66.6(3) . . . . ?
O8 Zn3 O14B C13B -155.4(3) . . . . ?
N16B Zn3 O14B C13B 26.7(3) . . . . ?
N33B Zn3 O14B Zn1 -134.03(19) . . . . ?
O25B Zn3 O14B Zn1 56.2(2) . . . . ?
O8 Zn3 O14B Zn1 -32.6(2) . . . . ?
N16B Zn3 O14B Zn1 149.5(2) . . . . ?
O1B Zn1 O14B C13B -73.9(3) . . . . ?
O3A Zn1 O14B C13B -172.4(3) . . . . ?
N11B Zn1 O14B C13B 23.1(3) . . . . ?
N29B Zn1 O14B C13B 99.3(3) . . . . ?
O1A Zn1 O14B C13B -172.3(3) . . . . ?
O1B Zn1 O14B Zn3 160.1(2) . . . . ?
O3A Zn1 O14B Zn3 61.6(2) . . . . ?
N11B Zn1 O14B Zn3 -102.8(2) . . . . ?
N29B Zn1 O14B Zn3 -26.6(2) . . . . ?
O1A Zn1 O14B Zn3 61.8(4) . . . . ?
O14B C13B C15B N16B 33.9(6) . . . . ?
C12B C13B C15B N16B -88.6(5) . . . . ?
C13B C15B N16B C31B -125.7(5) . . . . ?
C13B C15B N16B C17B 109.1(5) . . . . ?
C13B C15B N16B Zn3 -11.0(5) . . . . ?
N33B Zn3 N16B C31B -15.1(3) . . . . ?
O25B Zn3 N16B C31B -136.1(3) . . . . ?
O14B Zn3 N16B C31B 111.6(3) . . . . ?
N33B Zn3 N16B C15B -134.7(3) . . . . ?
O25B Zn3 N16B C15B 104.2(3) . . . . ?
O14B Zn3 N16B C15B -8.1(3) . . . . ?
N33B Zn3 N16B C17B 105.2(3) . . . . ?
O25B Zn3 N16B C17B -15.9(3) . . . . ?
O14B Zn3 N16B C17B -128.2(3) . . . . ?
C31B N16B C17B C18B 55.4(5) . . . . ?
C15B N16B C17B C18B -179.0(4) . . . . ?
Zn3 N16B C17B C18B -60.5(5) . . . . ?
N16B C17B C18B C19B -94.8(5) . . . . ?
N16B C17B C18B C23B 88.1(6) . . . . ?
C23B C18B C19B C20B -3.9(8) . . . . ?
C17B C18B C19B C20B 178.9(5) . . . . ?
C18B C19B C20B C21B 3.5(9) . . . . ?
C19B C20B C21B C22B -0.4(9) . . . . ?
C20B C21B C22B C23B -2.2(8) . . . . ?
C21B C22B C23B C18B 1.8(8) . . . . ?
C21B C22B C23B C24B -178.4(5) . . . . ?
C19B C18B C23B C22B 1.2(7) . . . . ?
C17B C18B C23B C22B 178.4(5) . . . . ?
C19B C18B C23B C24B -178.6(5) . . . . ?
C17B C18B C23B C24B -1.4(7) . . . . ?
C22B C23B C24B O26B -36.0(7) . . . . ?
C18B C23B C24B O26B 143.8(5) . . . . ?
C22B C23B C24B O25B 141.3(5) . . . . ?
C18B C23B C24B O25B -38.9(7) . . . . ?
O26B C24B O25B Zn3 152.3(4) . . . . ?
C23B C24B O25B Zn3 -24.9(7) . . . . ?
N33B Zn3 O25B C24B -14.2(5) . . . . ?
O14B Zn3 O25B C24B 156.0(4) . . . . ?
O8 Zn3 O25B C24B -109.2(4) . . . . ?
N16B Zn3 O25B C24B 70.7(4) . . . . ?
O25B C24B O26B Na3 129.8(16) . . . . ?
C23B C24B O26B Na3 -52.9(19) . . . . ?
C10B N11B C27B C28B -165.8(4) . . . . ?
C12B N11B C27B C28B 73.6(5) . . . . ?
Zn1 N11B C27B C28B -38.6(5) . . . . ?
N11B C27B C28B O30B -155.3(4) . . . . ?
N11B C27B C28B N29B 26.2(6) . . . . ?
O30B C28B N29B Zn4 19.6(7) . . . . ?
C27B C28B N29B Zn4 -162.0(3) . . . . ?
O30B C28B N29B Zn1 -179.8(4) . . . . ?
C27B C28B N29B Zn1 -1.4(5) . . . . ?
O8 Zn4 N29B C28B 138.6(4) . . . . ?
O9 Zn4 N29B C28B -5.1(4) . . . . ?
N29D Zn4 N29B C28B -109.4(4) . . . . ?
O8 Zn4 N29B Zn1 -21.04(19) . . . . ?
O9 Zn4 N29B Zn1 -164.79(16) . . . . ?
N29D Zn4 N29B Zn1 90.90(18) . . . . ?
O1B Zn1 N29B C28B 40.9(8) . . . . ?
O3A Zn1 N29B C28B 159.1(3) . . . . ?
O14B Zn1 N29B C28B -101.4(3) . . . . ?
N11B Zn1 N29B C28B -15.5(3) . . . . ?
O1A Zn1 N29B C28B 100.4(3) . . . . ?
O1B Zn1 N29B Zn4 -156.9(6) . . . . ?
O3A Zn1 N29B Zn4 -38.71(18) . . . . ?
O14B Zn1 N29B Zn4 60.74(18) . . . . ?
N11B Zn1 N29B Zn4 146.6(2) . . . . ?
O1A Zn1 N29B Zn4 -97.40(17) . . . . ?
N29B C28B O30B Zn6 7.1(8) . . . . ?
C27B C28B O30B Zn6 -171.3(3) . . . . ?
O9 Zn6 O30B C28B -38.2(5) . . . . ?
N28C Zn6 O30B C28B -134.1(5) . . . . ?
O1C Zn6 O30B C28B 55.4(5) . . . . ?
N11C Zn6 O30B C28B 147.2(5) . . . . ?
C15B N16B C31B C32B 139.1(4) . . . . ?
C17B N16B C31B C32B -96.5(5) . . . . ?
Zn3 N16B C31B C32B 22.6(5) . . . . ?
N16B C31B C32B O34B 162.9(5) . . . . ?
N16B C31B C32B N33B -22.0(7) . . . . ?
O34B C32B N33B Zn3 -177.7(5) . . . . ?
C31B C32B N33B Zn3 7.7(6) . . . . ?
O34B C32B N33B Na1 10.3(8) . . . . ?
C31B C32B N33B Na1 -164.3(3) . . . . ?
O25B Zn3 N33B C32B 96.8(4) . . . . ?
O14B Zn3 N33B C32B -72.1(4) . . . . ?
O8 Zn3 N33B C32B -173.4(4) . . . . ?
N16B Zn3 N33B C32B 4.6(4) . . . . ?
O25B Zn3 N33B Na1 -91.5(2) . . . . ?
O14B Zn3 N33B Na1 99.6(2) . . . . ?
O8 Zn3 N33B Na1 -1.7(2) . . . . ?
N16B Zn3 N33B Na1 176.4(2) . . . . ?
N33B C32B O34B Na2 -173.5(4) . . . 4_575 ?
C31B C32B O34B Na2 1.1(9) . . . 4_575 ?
O1D Zn5 O1C C2C 76.0(3) . . . . ?
O14D Zn5 O1C C2C 175.2(3) . . . . ?
N11D Zn5 O1C C2C -84.2(9) . . . . ?
N29D Zn5 O1C C2C -88.9(3) . . . . ?
O3C Zn5 O1C C2C -0.6(3) . . . . ?
O1D Zn5 O1C Zn6 -120.2(2) . . . . ?
O14D Zn5 O1C Zn6 -21.0(2) . . . . ?
N11D Zn5 O1C Zn6 79.6(9) . . . . ?
N29D Zn5 O1C Zn6 74.9(2) . . . . ?
O3C Zn5 O1C Zn6 163.3(3) . . . . ?
O9 Zn6 O1C C2C 122.9(4) . . . . ?
O30B Zn6 O1C C2C 30.0(4) . . . . ?
N11C Zn6 O1C C2C -66.2(4) . . . . ?
O14C Zn6 O1C C2C -145.6(4) . . . . ?
O9 Zn6 O1C Zn5 -35.0(2) . . . . ?
O30B Zn6 O1C Zn5 -127.9(2) . . . . ?
N11C Zn6 O1C Zn5 135.8(2) . . . . ?
O14C Zn6 O1C Zn5 56.5(2) . . . . ?
Zn5 O1C C2C O3C 1.1(5) . . . . ?
Zn6 O1C C2C O3C -160.3(3) . . . . ?
Zn5 O1C C2C C4C 178.9(4) . . . . ?
Zn6 O1C C2C C4C 17.5(7) . . . . ?
O1C C2C O3C Zn5 -0.9(4) . . . . ?
C4C C2C O3C Zn5 -178.7(4) . . . . ?
O1D Zn5 O3C C2C -103.0(3) . . . . ?
O14D Zn5 O3C C2C -8.8(4) . . . . ?
O1C Zn5 O3C C2C 0.6(3) . . . . ?
N11D Zn5 O3C C2C 167.6(3) . . . . ?
N29D Zn5 O3C C2C 91.9(3) . . . . ?
O3C C2C C4C C5C 36.7(7) . . . . ?
O1C C2C C4C C5C -141.1(5) . . . . ?
O3C C2C C4C C9C -142.6(5) . . . . ?
O1C C2C C4C C9C 39.6(7) . . . . ?
C9C C4C C5C C6C -0.5(8) . . . . ?
C2C C4C C5C C6C -179.9(5) . . . . ?
C4C C5C C6C C7C -1.2(8) . . . . ?
C5C C6C C7C C8C 2.1(8) . . . . ?
C6C C7C C8C C9C -1.3(9) . . . . ?
C7C C8C C9C C4C -0.4(8) . . . . ?
C7C C8C C9C C10C 173.0(5) . . . . ?
C5C C4C C9C C8C 1.3(7) . . . . ?
C2C C4C C9C C8C -179.4(5) . . . . ?
C5C C4C C9C C10C -171.8(5) . . . . ?
C2C C4C C9C C10C 7.4(8) . . . . ?
C8C C9C C10C N11C 102.0(6) . . . . ?
C4C C9C C10C N11C -85.0(6) . . . . ?
C9C C10C N11C C26C -68.9(6) . . . . ?
C9C C10C N11C C12C 170.3(4) . . . . ?
C9C C10C N11C Zn6 49.5(6) . . . . ?
O9 Zn6 N11C C26C -96.2(9) . . . . ?
N28C Zn6 N11C C26C -35.6(4) . . . . ?
O1C Zn6 N11C C26C 145.9(4) . . . . ?
O30B Zn6 N11C C26C 52.2(4) . . . . ?
O14C Zn6 N11C C26C -130.4(4) . . . . ?
O9 Zn6 N11C C12C 19.6(11) . . . . ?
N28C Zn6 N11C C12C 80.3(3) . . . . ?
O1C Zn6 N11C C12C -98.2(3) . . . . ?
O30B Zn6 N11C C12C 168.0(3) . . . . ?
O14C Zn6 N11C C12C -14.5(3) . . . . ?
O9 Zn6 N11C C10C 140.5(8) . . . . ?
N28C Zn6 N11C C10C -158.8(4) . . . . ?
O1C Zn6 N11C C10C 22.7(4) . . . . ?
O30B Zn6 N11C C10C -71.1(4) . . . . ?
O14C Zn6 N11C C10C 106.4(4) . . . . ?
C26C N11C C12C C13C 155.4(5) . . . . ?
C10C N11C C12C C13C -82.5(5) . . . . ?
Zn6 N11C C12C C13C 44.5(5) . . . . ?
N11C C12C C13C O14C -61.4(6) . . . . ?
N11C C12C C13C C15C 178.5(5) . . . . ?
C12C C13C O14C Zn6 44.5(4) . . . . ?
C15C C13C O14C Zn6 164.9(4) . . . . ?
O9 Zn6 O14C C13C 168.4(3) . . . . ?
N28C Zn6 O14C C13C -95.6(3) . . . . ?
O1C Zn6 O14C C13C 75.1(3) . . . . ?
N11C Zn6 O14C C13C -17.4(3) . . . . ?
O14C C13C C15C N16C 67.2(6) . . . . ?
C12C C13C C15C N16C -175.5(5) . . . . ?
C13C C15C N16C C24C -119.9(6) . . . . ?
C13C C15C N16C C17C 67.1(7) . . . . ?
C24C N16C C17C C18C 5.2(6) . . . . ?
C15C N16C C17C C18C 179.0(5) . . . . ?
N16C C17C C18C C23C -4.5(6) . . . . ?
N16C C17C C18C C19C 174.7(6) . . . . ?
C23C C18C C19C C20C -0.5(9) . . . . ?
C17C C18C C19C C20C -179.6(6) . . . . ?
C18C C19C C20C C21C -1.5(11) . . . . ?
C19C C20C C21C C22C 2.7(11) . . . . ?
C20C C21C C22C C23C -1.8(10) . . . . ?
C19C C18C C23C C22C 1.3(9) . . . . ?
C17C C18C C23C C22C -179.4(6) . . . . ?
C19C C18C C23C C24C -176.8(5) . . . . ?
C17C C18C C23C C24C 2.5(7) . . . . ?
C21C C22C C23C C18C -0.2(9) . . . . ?
C21C C22C C23C C24C 177.6(6) . . . . ?
C15C N16C C24C O25C 3.2(9) . . . . ?
C17C N16C C24C O25C 176.8(5) . . . . ?
C15C N16C C24C C23C -177.4(5) . . . . ?
C17C N16C C24C C23C -3.8(6) . . . . ?
C18C C23C C24C O25C -179.9(6) . . . . ?
C22C C23C C24C O25C 2.1(10) . . . . ?
C18C C23C C24C N16C 0.8(6) . . . . ?
C22C C23C C24C N16C -177.2(6) . . . . ?
C12C N11C C26C C27C -74.4(6) . . . . ?
C10C N11C C26C C27C 166.2(5) . . . . ?
Zn6 N11C C26C C27C 39.5(5) . . . . ?
N11C C26C C27C O29C 158.5(6) . . . . ?
N11C C26C C27C N28C -21.0(8) . . . . ?
N11C C26C C27C Na4' 137.9(4) . . . . ?
O29C C27C N28C Zn6 168.8(6) . . . . ?
C26C C27C N28C Zn6 -11.7(7) . . . . ?
Na4' C27C N28C Zn6 -155.0(6) . . . . ?
O29C C27C N28C Na3 -25.4(10) . . . . ?
C26C C27C N28C Na3 154.1(4) . . . . ?
Na4' C27C N28C Na3 10.8(11) . . . . ?
O9 Zn6 N28C C27C -161.3(4) . . . . ?
O30B Zn6 N28C C27C -68.7(4) . . . . ?
N11C Zn6 N28C C27C 27.7(4) . . . . ?
O14C Zn6 N28C C27C 106.5(4) . . . . ?
O9 Zn6 N28C Na3 30.5(2) . . . . ?
O30B Zn6 N28C Na3 123.1(2) . . . . ?
N11C Zn6 N28C Na3 -140.5(2) . . . . ?
O14C Zn6 N28C Na3 -61.7(2) . . . . ?
N28C C27C O29C Na4 161.0(7) . . . . ?
C26C C27C O29C Na4 -18.5(13) . . . . ?
N28C C27C O29C Na4' 138.4(7) . . . . ?
C26C C27C O29C Na4' -41.2(12) . . . . ?
N28C C27C O29C Na4" -164.1(7) . . . . ?
C26C C27C O29C Na4" 16.3(11) . . . . ?
O14D Zn5 O1D C2D 154.2(5) . . . . ?
O1C Zn5 O1D C2D -107.8(5) . . . . ?
N11D Zn5 O1D C2D 68.5(5) . . . . ?
N29D Zn5 O1D C2D 9.1(8) . . . . ?
O3C Zn5 O1D C2D -52.7(5) . . . . ?
Zn5 O1D C2D O3D 154.6(4) . . . . ?
Zn5 O1D C2D C4D -27.1(8) . . . . ?
O3D C2D C4D C5D -35.1(7) . . . . ?
O1D C2D C4D C5D 146.6(5) . . . . ?
O3D C2D C4D C9D 140.5(5) . . . . ?
O1D C2D C4D C9D -37.8(8) . . . . ?
C9D C4D C5D C6D -0.8(8) . . . . ?
C2D C4D C5D C6D 174.9(5) . . . . ?
C4D C5D C6D C7D -0.8(9) . . . . ?
C5D C6D C7D C8D 1.3(9) . . . . ?
C6D C7D C8D C9D -0.1(9) . . . . ?
C7D C8D C9D C4D -1.5(8) . . . . ?
C7D C8D C9D C10D -176.1(5) . . . . ?
C5D C4D C9D C8D 1.9(8) . . . . ?
C2D C4D C9D C8D -173.6(5) . . . . ?
C5D C4D C9D C10D 176.3(5) . . . . ?
C2D C4D C9D C10D 0.7(8) . . . . ?
C8D C9D C10D N11D -104.0(6) . . . . ?
C4D C9D C10D N11D 81.6(6) . . . . ?
C9D C10D N11D C27D 62.1(6) . . . . ?
C9D C10D N11D C12D -176.5(4) . . . . ?
C9D C10D N11D Zn5 -61.3(5) . . . . ?
O1D Zn5 N11D C27D -137.4(3) . . . . ?
O14D Zn5 N11D C27D 124.7(3) . . . . ?
O1C Zn5 N11D C27D 22.9(10) . . . . ?
N29D Zn5 N11D C27D 27.7(3) . . . . ?
O3C Zn5 N11D C27D -53.7(4) . . . . ?
O1D Zn5 N11D C12D 105.7(3) . . . . ?
O14D Zn5 N11D C12D 7.8(3) . . . . ?
O1C Zn5 N11D C12D -93.9(9) . . . . ?
N29D Zn5 N11D C12D -89.2(3) . . . . ?
O3C Zn5 N11D C12D -170.6(3) . . . . ?
O1D Zn5 N11D C10D -12.0(4) . . . . ?
O14D Zn5 N11D C10D -109.9(4) . . . . ?
O1C Zn5 N11D C10D 148.4(7) . . . . ?
N29D Zn5 N11D C10D 153.2(4) . . . . ?
O3C Zn5 N11D C10D 71.7(4) . . . . ?
C27D N11D C12D C13D -152.0(4) . . . . ?
C10D N11D C12D C13D 85.9(5) . . . . ?
Zn5 N11D C12D C13D -36.9(4) . . . . ?
N11D C12D C13D O14D 61.4(5) . . . . ?
N11D C12D C13D C15D -174.6(4) . . . . ?
C12D C13D O14D Zn7 83.7(4) . . . . ?
C15D C13D O14D Zn7 -43.8(5) . . . . ?
C12D C13D O14D Zn5 -50.3(4) . . . . ?
C15D C13D O14D Zn5 -177.8(3) . . . . ?
O25D Zn7 O14D C13D -69.9(3) . . . . ?
N33D Zn7 O14D C13D 102.3(3) . . . . ?
O9 Zn7 O14D C13D -159.7(3) . . . . ?
N16D Zn7 O14D C13D 24.4(3) . . . . ?
O25D Zn7 O14D Zn5 52.7(2) . . . . ?
N33D Zn7 O14D Zn5 -135.0(2) . . . . ?
O9 Zn7 O14D Zn5 -37.0(2) . . . . ?
N16D Zn7 O14D Zn5 147.1(2) . . . . ?
O1D Zn5 O14D C13D -68.8(3) . . . . ?
O1C Zn5 O14D C13D -167.3(3) . . . . ?
N11D Zn5 O14D C13D 23.6(3) . . . . ?
N29D Zn5 O14D C13D 101.5(3) . . . . ?
O3C Zn5 O14D C13D -159.4(3) . . . . ?
O1D Zn5 O14D Zn7 167.0(2) . . . . ?
O1C Zn5 O14D Zn7 68.5(2) . . . . ?
N11D Zn5 O14D Zn7 -100.5(2) . . . . ?
N29D Zn5 O14D Zn7 -22.7(2) . . . . ?
O3C Zn5 O14D Zn7 76.5(4) . . . . ?
O14D C13D C15D N16D 46.8(6) . . . . ?
C12D C13D C15D N16D -75.8(6) . . . . ?
C13D C15D N16D C31D -138.5(5) . . . . ?
C13D C15D N16D C17D 96.5(5) . . . . ?
C13D C15D N16D Zn7 -23.8(6) . . . . ?
O25D Zn7 N16D C31D -128.7(4) . . . . ?
N33D Zn7 N16D C31D -4.5(4) . . . . ?
O14D Zn7 N16D C31D 118.5(4) . . . . ?
O25D Zn7 N16D C15D 112.9(4) . . . . ?
N33D Zn7 N16D C15D -122.8(4) . . . . ?
O14D Zn7 N16D C15D 0.1(3) . . . . ?
O25D Zn7 N16D C17D -6.4(4) . . . . ?
N33D Zn7 N16D C17D 117.8(4) . . . . ?
O14D Zn7 N16D C17D -119.2(4) . . . . ?
C31D N16D C17D C18D 52.9(6) . . . . ?
C15D N16D C17D C18D 177.8(4) . . . . ?
Zn7 N16D C17D C18D -66.2(5) . . . . ?
N16D C17D C18D C19D -99.3(5) . . . . ?
N16D C17D C18D C23D 84.6(6) . . . . ?
C23D C18D C19D C20D -1.9(8) . . . . ?
C17D C18D C19D C20D -178.2(5) . . . . ?
C18D C19D C20D C21D 1.2(9) . . . . ?
C19D C20D C21D C22D 0.8(9) . . . . ?
C20D C21D C22D C23D -2.1(8) . . . . ?
C21D C22D C23D C18D 1.4(8) . . . . ?
C21D C22D C23D C24D 178.4(5) . . . . ?
C19D C18D C23D C22D 0.6(7) . . . . ?
C17D C18D C23D C22D 176.7(5) . . . . ?
C19D C18D C23D C24D -176.2(5) . . . . ?
C17D C18D C23D C24D -0.1(8) . . . . ?
C22D C23D C24D O26D -30.4(7) . . . . ?
C18D C23D C24D O26D 146.5(5) . . . . ?
C22D C23D C24D O25D 148.0(5) . . . . ?
C18D C23D C24D O25D -35.1(7) . . . . ?
O26D C24D O25D Zn7 150.1(4) . . . . ?
C23D C24D O25D Zn7 -28.3(7) . . . . ?
N33D Zn7 O25D C24D -19.4(5) . . . . ?
O14D Zn7 O25D C24D 152.5(4) . . . . ?
O9 Zn7 O25D C24D -114.1(4) . . . . ?
N16D Zn7 O25D C24D 65.3(5) . . . . ?
O25D C24D O26D Na1 153.5(11) . . . . ?
C23D C24D O26D Na1 -28.2(16) . . . . ?
C12D N11D C27D C28D 75.8(5) . . . . ?
C10D N11D C27D C28D -164.2(4) . . . . ?
Zn5 N11D C27D C28D -36.5(5) . . . . ?
N11D C27D C28D O30D -157.1(4) . . . . ?
N11D C27D C28D N29D 25.3(6) . . . . ?
O30D C28D N29D Zn4 23.0(7) . . . . ?
C27D C28D N29D Zn4 -159.6(3) . . . . ?
O30D C28D N29D Zn5 -177.8(4) . . . . ?
C27D C28D N29D Zn5 -0.4(5) . . . . ?
O8 Zn4 N29D C28D -7.8(4) . . . . ?
O9 Zn4 N29D C28D 136.1(4) . . . . ?
N29B Zn4 N29D C28D -114.9(4) . . . . ?
O8 Zn4 N29D Zn5 -165.52(16) . . . . ?
O9 Zn4 N29D Zn5 -21.6(2) . . . . ?
N29B Zn4 N29D Zn5 87.37(19) . . . . ?
O1D Zn5 N29D C28D 45.4(6) . . . . ?
O14D Zn5 N29D C28D -99.8(3) . . . . ?
O1C Zn5 N29D C28D 163.2(3) . . . . ?
N11D Zn5 N29D C28D -15.8(3) . . . . ?
O3C Zn5 N29D C28D 106.4(3) . . . . ?
O1D Zn5 N29D Zn4 -155.1(4) . . . . ?
O14D Zn5 N29D Zn4 59.7(2) . . . . ?
O1C Zn5 N29D Zn4 -37.26(19) . . . . ?
N11D Zn5 N29D Zn4 143.7(2) . . . . ?
O3C Zn5 N29D Zn4 -94.05(18) . . . . ?
N29D C28D O30D Zn2 6.3(8) . . . . ?
C27D C28D O30D Zn2 -171.1(3) . . . . ?
O8 Zn2 O30D C28D -40.7(5) . . . . ?
N28A Zn2 O30D C28D -138.5(5) . . . . ?
O3A Zn2 O30D C28D 50.9(5) . . . . ?
N11A Zn2 O30D C28D 141.8(5) . . . . ?
C15D N16D C31D C32D 118.2(7) . . . . ?
C17D N16D C31D C32D -117.7(6) . . . . ?
Zn7 N16D C31D C32D 4.6(7) . . . . ?
N16D C31D C32D O34D 178.6(9) . . . . ?
N16D C31D C32D N33D -1.8(11) . . . . ?
O34D C32D N33D Zn7 177.0(10) . . . . ?
C31D C32D N33D Zn7 -2.5(11) . . . . ?
O34D C32D N33D Na3 -0.3(14) . . . . ?
C31D C32D N33D Na3 -179.8(6) . . . . ?
O25D Zn7 N33D C32D 95.9(6) . . . . ?
O14D Zn7 N33D C32D -75.4(7) . . . . ?
O9 Zn7 N33D C32D -172.8(6) . . . . ?
N16D Zn7 N33D C32D 4.1(6) . . . . ?
O25D Zn7 N33D Na3 -86.9(4) . . . . ?
O14D Zn7 N33D Na3 101.8(3) . . . . ?
O9 Zn7 N33D Na3 4.3(4) . . . . ?
N16D Zn7 N33D Na3 -178.8(4) . . . . ?
C24D O26D Na1 O2S -58.3(15) . . . . ?
C24D O26D Na1 O1S 48.4(14) . . . . ?
C24D O26D Na1 N33B 134.1(13) . . . . ?
C24D O26D Na1 N28A -118.2(13) . . . . ?
C32B N33B Na1 O2S 44.2(5) . . . . ?
Zn3 N33B Na1 O2S -127.3(3) . . . . ?
C32B N33B Na1 O26D -142.7(4) . . . . ?
Zn3 N33B Na1 O26D 45.9(2) . . . . ?
C32B N33B Na1 O1S -41.1(4) . . . . ?
Zn3 N33B Na1 O1S 147.4(2) . . . . ?
C32B N33B Na1 N28A 137.9(4) . . . . ?
Zn3 N33B Na1 N28A -33.6(2) . . . . ?
C27A N28A Na1 O2S -26.9(5) . . . . ?
Zn2 N28A Na1 O2S 137.3(3) . . . . ?
C27A N28A Na1 O26D 129.0(4) . . . . ?
Zn2 N28A Na1 O26D -66.72(18) . . . . ?
C27A N28A Na1 O1S 26.4(10) . . . . ?
Zn2 N28A Na1 O1S -169.4(7) . . . . ?
C27A N28A Na1 N33B -149.3(4) . . . . ?
Zn2 N28A Na1 N33B 14.9(2) . . . . ?
C27A O29A Na2 O34B 154.8(13) . . . 4_576 ?
C27A O29A Na2 O3S 64.1(13) . . . 1_455 ?
C27A O29A Na2 O7S -110.7(13) . . . . ?
C27A O29A Na2 O13S -33.1(13) . . . 1_455 ?
C24B O26B Na3 O16" 41(2) . . . . ?
C24B O26B Na3 O16' -24(2) . . . . ?
C24B O26B Na3 N33D 152.5(17) . . . . ?
C24B O26B Na3 N28C -101.8(18) . . . . ?
C24B O26B Na3 O16S 70.5(18) . . . . ?
C32D N33D Na3 O16" -14.9(10) . . . . ?
Zn7 N33D Na3 O16" 168.0(7) . . . . ?
C32D N33D Na3 O16' 36.2(10) . . . . ?
Zn7 N33D Na3 O16' -140.9(6) . . . . ?
C32D N33D Na3 O26B -139.2(6) . . . . ?
Zn7 N33D Na3 O26B 43.7(4) . . . . ?
C32D N33D Na3 N28C 137.1(6) . . . . ?
Zn7 N33D Na3 N28C -40.0(4) . . . . ?
C32D N33D Na3 O16S -41.3(7) . . . . ?
Zn7 N33D Na3 O16S 141.6(4) . . . . ?
C27C N28C Na3 O16" -7.5(10) . . . . ?
Zn6 N28C Na3 O16" 158.2(8) . . . . ?
C27C N28C Na3 O16' -6.0(6) . . . . ?
Zn6 N28C Na3 O16' 159.6(3) . . . . ?
C27C N28C Na3 O26B 127.8(5) . . . . ?
Zn6 N28C Na3 O26B -66.5(2) . . . . ?
C27C N28C Na3 N33D -149.2(5) . . . . ?
Zn6 N28C Na3 N33D 16.5(3) . . . . ?
C27C O29C Na4 O14S -146.0(10) . . . 4_575 ?
C27C O29C Na4 O15S -5.4(12) . . . . ?
C27C O29C Na4 O11S -72.6(11) . . . . ?
C27C O29C Na4' O14S -158.0(9) . . . 4_575 ?
C27C O29C Na4' O11S -57.0(13) . . . . ?
C27C O29C Na4' O15' 59.1(11) . . . . ?
O29C C27C Na4' O14S 26.8(11) . . . 4_575 ?
N28C C27C Na4' O14S -40.5(13) . . . 4_575 ?
C26C C27C Na4' O14S 171.6(9) . . . 4_575 ?
N28C C27C Na4' O29C -67.3(11) . . . . ?
C26C C27C Na4' O29C 144.8(11) . . . . ?
O29C C27C Na4' O11S 129.4(11) . . . . ?
N28C C27C Na4' O11S 62.2(10) . . . . ?
C26C C27C Na4' O11S -85.8(7) . . . . ?
O29C C27C Na4' O15' -125.0(11) . . . . ?
N28C C27C Na4' O15' 167.7(8) . . . . ?
C26C C27C Na4' O15' 19.8(6) . . . . ?
C27C O29C Na4" O14S -151.5(7) . . . 4_575 ?
