#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/07/1520709.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_1520709
loop_
_publ_author_name
'Giri, Chandan'
'Topić, Filip'
'Cametti, Massimo'
'Rissanen, Kari'
_publ_section_title
;
 Mixed valence mono- and hetero-metallic grid catenanes
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5712
_journal_paper_doi               10.1039/C5SC01851J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'2(C160 H106 Cu2 N48 O40 S8 Zn6), 11.5 Na, 1.65(C3 H7 N O), O33.9'
_chemical_formula_sum
'C324.95 H223.55 Cu4 N97.65 Na11.5 O115.55 S16 Zn12'
_chemical_formula_weight         9160.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2694(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.91216(13)
_cell_length_b                   32.64068(17)
_cell_length_c                   35.0386(2)
_cell_measurement_reflns_used    38303
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      74.2200
_cell_measurement_theta_min      3.3000
_cell_volume                     24800.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            79830
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         67.749
_diffrn_reflns_theta_min         3.315
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9279.4
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.347(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5333
_refine_ls_number_reflns         52904
_refine_ls_number_restraints     6844
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1566P)²+2.8606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1937
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                48845
_reflns_number_total             52904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc01851j2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1520709--1520712.cif.'
_cod_original_formula_sum
'C324.95 H223.55 Cu4 N97.65 Na11.50 O115.55 S16 Zn12'
_cod_database_code               1520709
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.834
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.74137(5) 0.06981(3) -0.01761(3) 0.0572(2) Uani 1 1 d . U . . .
Cu2 Cu 0.42936(5) 0.11087(3) 0.08774(3) 0.0484(2) Uani 1 1 d . U . . .
Zn3 Zn 0.60318(7) 0.15499(4) 0.29861(3) 0.0729(3) Uani 1 1 d . U . . .
Zn4 Zn 0.92902(5) 0.08190(3) 0.20487(3) 0.0575(2) Uani 1 1 d . U . . .
Zn5 Zn 0.45503(4) 0.17845(3) -0.05305(3) 0.04808(19) Uani 1 1 d . U . . .
Zn6 Zn 0.13142(5) 0.08171(3) 0.01657(3) 0.0576(2) Uani 1 1 d . U . . .
Zn7 Zn 0.32048(5) 0.02621(3) 0.23633(3) 0.0636(3) Uani 1 1 d . U . . .
Cu8 Cu 0.63458(5) 0.11020(3) 0.14845(3) 0.0504(2) Uani 1 1 d . U . . .
Zn9 Zn 0.18882(6) 0.62218(4) 0.18946(4) 0.0691(3) Uani 1 1 d . U . . .
Cu10 Cu 0.48488(5) 0.56790(3) 0.08076(3) 0.0510(2) Uani 1 1 d . U . . .
Zn11 Zn 0.67757(4) 0.51432(3) 0.28081(3) 0.0496(2) Uani 1 1 d . U . . .
Zn12 Zn 0.41590(5) 0.61494(3) 0.40009(3) 0.0630(2) Uani 1 1 d . U . . .
Zn13 Zn 0.25756(4) 0.49928(3) 0.01628(3) 0.0512(2) Uani 1 1 d . U . . .
Zn14 Zn 0.53819(5) 0.60500(3) -0.08834(3) 0.0561(2) Uani 1 1 d . U . . .
Zn15 Zn 0.75813(6) 0.64083(3) 0.12176(4) 0.0707(3) Uani 1 1 d . U . . .
Cu16 Cu 0.45113(7) 0.56802(3) 0.22768(5) 0.0708(3) Uani 1 1 d . U . . .
C2A C 0.8461(5) 0.0198(3) -0.0496(3) 0.077(2) Uani 1 1 d . U . . .
H2A H 0.8204 -0.0036 -0.0493 0.092 Uiso 1 1 calc R U . . .
C3A C 0.9047(5) 0.0157(4) -0.0607(4) 0.090(3) Uani 1 1 d . U . . .
H3A H 0.9201 -0.0103 -0.0666 0.108 Uiso 1 1 calc R U . . .
C4A C 0.9402(6) 0.0517(5) -0.0629(5) 0.105(4) Uani 1 1 d . U . . .
H4A H 0.9784 0.0505 -0.0727 0.126 Uiso 1 1 calc R U . . .
C5A C 0.9199(5) 0.0863(4) -0.0513(4) 0.092(3) Uani 1 1 d . U . . .
H5A H 0.9449 0.1101 -0.0510 0.111 Uiso 1 1 calc R U . . .
C6A C 0.8618(4) 0.0890(3) -0.0392(3) 0.0655(18) Uani 1 1 d . U . . .
C7A C 0.8365(4) 0.1274(3) -0.0248(3) 0.0668(19) Uani 1 1 d . U . . .
H7A H 0.8584 0.1526 -0.0238 0.080 Uiso 1 1 calc R U . . .
C10A C 0.7034(3) 0.1444(2) 0.0110(2) 0.0508(14) Uani 1 1 d . U . . .
C12A C 0.6670(3) 0.1734(2) 0.0316(2) 0.0487(13) Uani 1 1 d . U . . .
C13A C 0.6849(3) 0.2135(2) 0.0421(2) 0.0490(13) Uani 1 1 d . U . . .
H13A H 0.7221 0.2243 0.0353 0.059 Uiso 1 1 calc R U . . .
C14A C 0.6484(3) 0.23746(16) 0.06240(19) 0.0443(12) Uani 1 1 d D U . . .
C15A C 0.5934(3) 0.22211(19) 0.07190(19) 0.0448(12) Uani 1 1 d . U . . .
H15A H 0.5687 0.2390 0.0856 0.054 Uiso 1 1 calc R U . . .
C16A C 0.5742(3) 0.18328(18) 0.06196(18) 0.0425(12) Uani 1 1 d . U . . .
C17A C 0.6108(3) 0.15864(18) 0.04119(19) 0.0447(12) Uani 1 1 d . U . . .
H17A H 0.5974 0.1318 0.0336 0.054 Uiso 1 1 calc R U . . .
C23A C 0.5170(3) 0.16541(19) 0.07254(18) 0.0460(12) Uani 1 1 d . U . . .
C26A C 0.3798(4) 0.1872(2) 0.1002(2) 0.0511(14) Uani 1 1 d . U . . .
H26A H 0.3749 0.2162 0.1002 0.061 Uiso 1 1 calc R U . . .
C27A C 0.3335(3) 0.1592(2) 0.1122(2) 0.0482(13) Uani 1 1 d . U . . .
C28A C 0.2801(4) 0.1707(2) 0.1253(2) 0.0560(15) Uani 1 1 d . U . . .
H28A H 0.2684 0.1987 0.1247 0.067 Uiso 1 1 calc R U . . .
C29A C 0.2435(4) 0.1417(3) 0.1393(3) 0.069(2) Uani 1 1 d . U . . .
H29A H 0.2067 0.1496 0.1487 0.083 Uiso 1 1 calc R U . . .
C30A C 0.2613(4) 0.1001(3) 0.1394(3) 0.0638(18) Uani 1 1 d . U . . .
H30A H 0.2370 0.0794 0.1488 0.077 Uiso 1 1 calc R U . . .
C31A C 0.3150(4) 0.0908(2) 0.1254(2) 0.0589(17) Uani 1 1 d . U . . .
H31A H 0.3271 0.0629 0.1253 0.071 Uiso 1 1 calc R U . . .
N1A N 0.8259(3) 0.0564(2) -0.0392(2) 0.0645(15) Uani 1 1 d . U . . .
N8A N 0.7859(3) 0.12467(19) -0.01419(19) 0.0553(13) Uani 1 1 d . U . . .
N9A N 0.7572(3) 0.15722(19) 0.0016(2) 0.0564(13) Uani 1 1 d . U . . .
N24A N 0.4761(3) 0.19170(16) 0.08077(17) 0.0489(12) Uani 1 1 d . U . . .
N25A N 0.4261(3) 0.17043(16) 0.08975(16) 0.0451(11) Uani 1 1 d . U . . .
N32A N 0.3511(3) 0.11833(17) 0.11205(18) 0.0498(12) Uani 1 1 d . U . . .
O11A O 0.6814(2) 0.10918(15) 0.00420(17) 0.0582(12) Uani 1 1 d . U . . .
O19A O 0.6984(3) 0.30616(15) 0.04830(17) 0.0674(13) Uani 1 1 d D U . . .
O20A O 0.6201(2) 0.30698(14) 0.09001(17) 0.0605(12) Uani 1 1 d D U . . .
O21A O 0.7193(3) 0.27955(15) 0.11302(17) 0.0648(13) Uani 1 1 d D U . . .
O22A O 0.5135(2) 0.12605(14) 0.07402(14) 0.0503(10) Uani 1 1 d . U . . .
S18A S 0.67346(8) 0.28680(4) 0.07935(5) 0.0498(3) Uani 1 1 d D U . . .
C2B C 0.3640(3) 0.0903(2) 0.0027(2) 0.0516(14) Uani 1 1 d . U . . .
H2B H 0.3591 0.1189 -0.0014 0.062 Uiso 1 1 calc R U . . .
C3B C 0.3424(4) 0.0639(3) -0.0270(2) 0.0590(16) Uani 1 1 d . U . . .
H3B H 0.3226 0.0744 -0.0509 0.071 Uiso 1 1 calc R U . . .
C4B C 0.3494(4) 0.0236(3) -0.0220(2) 0.0596(17) Uani 1 1 d . U . . .
H4B H 0.3350 0.0053 -0.0424 0.071 Uiso 1 1 calc R U . . .
C5B C 0.3779(3) 0.0083(2) 0.0132(2) 0.0525(14) Uani 1 1 d . U . . .
H5B H 0.3838 -0.0202 0.0174 0.063 Uiso 1 1 calc R U . . .
C6B C 0.3976(3) 0.0369(2) 0.0423(2) 0.0473(13) Uani 1 1 d . U . . .
C7B C 0.4286(3) 0.0228(2) 0.0798(2) 0.0465(13) Uani 1 1 d . U . . .
H7B H 0.4331 -0.0055 0.0859 0.056 Uiso 1 1 calc R U . . .
C10B C 0.4911(3) 0.00366(19) 0.15660(19) 0.0447(12) Uani 1 1 d . U . . .
C12B C 0.5259(3) 0.0019(2) 0.1961(2) 0.0465(13) Uani 1 1 d . U . . .
C13B C 0.5437(3) -0.0365(2) 0.2111(2) 0.0521(14) Uani 1 1 d . U . . .
H13B H 0.5344 -0.0606 0.1962 0.063 Uiso 1 1 calc R U . . .
C14B C 0.5751(4) -0.0388(2) 0.2479(2) 0.0586(16) Uani 1 1 d D U . . .
C15B C 0.5894(4) -0.0049(2) 0.2703(2) 0.0599(16) Uani 1 1 d . U . . .
H15B H 0.6108 -0.0078 0.2958 0.072 Uiso 1 1 calc R U . . .
C16B C 0.5727(4) 0.0336(2) 0.2558(2) 0.0521(14) Uani 1 1 d . U . . .
C17B C 0.5423(3) 0.0369(2) 0.2181(2) 0.0493(14) Uani 1 1 d . U . . .
H17B H 0.5327 0.0632 0.2073 0.059 Uiso 1 1 calc R U . . .
C23B C 0.5885(4) 0.0719(2) 0.2785(2) 0.0588(16) Uani 1 1 d . U . . .
C26B C 0.6509(8) 0.1076(4) 0.3669(3) 0.097(4) Uani 1 1 d . U . . .
H26B H 0.6648 0.0842 0.3818 0.117 Uiso 1 1 calc R U . . .
C27B C 0.6591(8) 0.1482(4) 0.3830(3) 0.098(4) Uani 1 1 d . U . . .
C28B C 0.6788(10) 0.1530(5) 0.4224(4) 0.124(6) Uani 1 1 d . U . . .
H28B H 0.6864 0.1302 0.4392 0.149 Uiso 1 1 calc R U . . .
C29B C 0.6869(10) 0.1930(5) 0.4357(4) 0.128(6) Uani 1 1 d . U . . .
H29B H 0.7053 0.1979 0.4616 0.153 Uiso 1 1 calc R U . . .
C30B C 0.6687(12) 0.2251(5) 0.4122(5) 0.152(8) Uani 1 1 d . U . . .
H30B H 0.6723 0.2524 0.4215 0.183 Uiso 1 1 calc R U . . .
C31B C 0.6437(10) 0.2167(4) 0.3725(4) 0.125(6) Uani 1 1 d . U . . .
H31B H 0.6293 0.2386 0.3559 0.150 Uiso 1 1 calc R U . . .
N1B N 0.3913(3) 0.07716(17) 0.03700(16) 0.0460(11) Uani 1 1 d . U . . .
N8B N 0.4496(3) 0.05083(15) 0.10416(15) 0.0439(11) Uani 1 1 d . U . . .
N9B N 0.4803(3) 0.04205(17) 0.14050(16) 0.0497(12) Uani 1 1 d . U . . .
H9B H 0.4944 0.0631 0.1548 0.060 Uiso 1 1 calc R U . . .
N24B N 0.6145(5) 0.0663(2) 0.3146(2) 0.0722(19) Uani 1 1 d . U . . .
N25B N 0.6244(5) 0.1037(2) 0.3321(2) 0.0747(19) Uani 1 1 d . U . . .
N32B N 0.6408(6) 0.1785(3) 0.3591(3) 0.094(3) Uani 1 1 d . U . . .
O11B O 0.4733(3) -0.02751(15) 0.13902(16) 0.0626(13) Uani 1 1 d . U . . .
O19B O 0.6256(5) -0.1081(2) 0.2388(2) 0.110(3) Uani 1 1 d D U . . .
O20B O 0.6378(5) -0.0797(3) 0.3027(3) 0.132(4) Uani 1 1 d D U . . .
O21B O 0.5415(4) -0.1066(2) 0.2747(3) 0.098(2) Uani 1 1 d D U . . .
O22B O 0.5751(3) 0.10523(16) 0.26140(15) 0.0627(13) Uani 1 1 d . U . . .
S18B S 0.59811(12) -0.08776(6) 0.26741(8) 0.0775(6) Uani 1 1 d D U . . .
C2C C 0.4677(7) 0.1476(4) 0.3188(4) 0.091(3) Uani 1 1 d . U . . .
H2C H 0.4795 0.1210 0.3280 0.109 Uiso 1 1 calc R U . . .
C3C C 0.4076(8) 0.1614(5) 0.3220(5) 0.109(4) Uani 1 1 d . U . . .
H3C H 0.3784 0.1440 0.3315 0.131 Uiso 1 1 calc R U . . .
C4C C 0.3935(7) 0.2004(4) 0.3111(4) 0.096(3) Uani 1 1 d . U . . .
H4C H 0.3557 0.2122 0.3158 0.115 Uiso 1 1 calc R U . . .
C5C C 0.4327(6) 0.2222(4) 0.2936(3) 0.091(3) Uani 1 1 d . U . . .
H5C H 0.4208 0.2483 0.2831 0.109 Uiso 1 1 calc R U . . .
C6C C 0.4920(5) 0.2068(3) 0.2906(3) 0.078(2) Uani 1 1 d . U . . .
C7C C 0.5378(5) 0.2302(3) 0.2735(3) 0.074(2) Uani 1 1 d . U . . .
H7C H 0.5303 0.2569 0.2631 0.089 Uiso 1 1 calc R U . . .
C10C C 0.6843(5) 0.2015(3) 0.2617(3) 0.0675(18) Uani 1 1 d . U . . .
C12C C 0.7406(5) 0.2147(2) 0.2447(3) 0.0681(18) Uani 1 1 d . U . . .
C13C C 0.7523(4) 0.2562(3) 0.2360(3) 0.0700(19) Uani 1 1 d . U . . .
H13C H 0.7249 0.2772 0.2415 0.084 Uiso 1 1 calc R U . . .
C14C C 0.8030(5) 0.2654(2) 0.2196(3) 0.075(2) Uani 1 1 d D U . . .
C15C C 0.8462(4) 0.2363(2) 0.2100(3) 0.070(2) Uani 1 1 d . U . . .
H15C H 0.8806 0.2437 0.1979 0.084 Uiso 1 1 calc R U . . .
C16C C 0.8345(5) 0.1949(2) 0.2199(3) 0.0662(17) Uani 1 1 d . U . . .
C17C C 0.7833(4) 0.1854(2) 0.2364(3) 0.0666(18) Uani 1 1 d . U . . .
H17C H 0.7764 0.1576 0.2424 0.080 Uiso 1 1 calc R U . . .
C23C C 0.8765(4) 0.1614(3) 0.2097(3) 0.0675(18) Uani 1 1 d . U . . .
C26C C 1.0031(5) 0.1396(4) 0.1686(3) 0.081(2) Uani 1 1 d . U . . .
H26C H 1.0175 0.1653 0.1608 0.097 Uiso 1 1 calc R U . . .
C27C C 1.0334(4) 0.1013(3) 0.1619(3) 0.071(2) Uani 1 1 d . U . . .
C28C C 1.0815(5) 0.1012(5) 0.1398(3) 0.092(3) Uani 1 1 d . U . . .
H28C H 1.0977 0.1257 0.1305 0.110 Uiso 1 1 calc R U . . .
C29C C 1.1048(5) 0.0607(5) 0.1320(3) 0.093(3) Uani 1 1 d . U . . .
H29C H 1.1373 0.0582 0.1169 0.112 Uiso 1 1 calc R U . . .
C30C C 1.0825(6) 0.0291(5) 0.1452(4) 0.100(3) Uani 1 1 d . U . . .
H30C H 1.0988 0.0032 0.1395 0.120 Uiso 1 1 calc R U . . .
C31C C 1.0336(5) 0.0302(4) 0.1685(3) 0.084(2) Uani 1 1 d . U . . .
H31C H 1.0174 0.0057 0.1778 0.100 Uiso 1 1 calc R U . . .
N1C N 0.5080(4) 0.1696(3) 0.3039(2) 0.0763(18) Uani 1 1 d . U . . .
N8C N 0.5907(4) 0.2108(2) 0.2738(2) 0.0670(15) Uani 1 1 d . U . . .
N9C N 0.6368(4) 0.2283(2) 0.2588(2) 0.0703(16) Uani 1 1 d . U . . .
N24C N 0.9239(4) 0.1722(2) 0.1933(2) 0.0687(16) Uani 1 1 d . U . . .
N25C N 0.9563(4) 0.1365(2) 0.1853(2) 0.0661(15) Uani 1 1 d . U . . .
N32C N 1.0117(3) 0.0671(2) 0.1766(2) 0.0646(15) Uani 1 1 d . U . . .
O11C O 0.6851(3) 0.16636(18) 0.27607(19) 0.0718(14) Uani 1 1 d . U . . .
O19C O 0.8643(4) 0.3198(2) 0.1873(3) 0.108(2) Uani 1 1 d D U . . .
O20C O 0.7594(3) 0.33408(18) 0.1915(2) 0.092(2) Uani 1 1 d D U . . .
O21C O 0.8348(4) 0.3364(2) 0.2480(2) 0.107(3) Uani 1 1 d D U . . .
O22C O 0.8629(3) 0.12529(17) 0.2189(2) 0.0708(15) Uani 1 1 d . U . . .
S18C S 0.81731(13) 0.31835(7) 0.21077(9) 0.0847(7) Uani 1 1 d D U . . .
C2D C 1.0153(5) 0.1170(3) 0.2778(2) 0.066(2) Uani 1 1 d . U . . .
H2D H 1.0207 0.1400 0.2620 0.079 Uiso 1 1 calc R U . . .
C3D C 1.0437(5) 0.1175(3) 0.3161(3) 0.075(2) Uani 1 1 d . U . . .
H3D H 1.0689 0.1397 0.3263 0.090 Uiso 1 1 calc R U . . .
C4D C 1.0332(6) 0.0836(3) 0.3390(3) 0.080(3) Uani 1 1 d . U . . .
H4D H 1.0511 0.0826 0.3653 0.096 Uiso 1 1 calc R U . . .
C5D C 0.9968(5) 0.0517(3) 0.3230(2) 0.073(2) Uani 1 1 d . U . . .
H5D H 0.9896 0.0286 0.3382 0.087 Uiso 1 1 calc R U . . .
C6D C 0.9709(4) 0.0537(3) 0.2844(2) 0.0592(16) Uani 1 1 d . U . . .
C7D C 0.9331(4) 0.0214(2) 0.2657(2) 0.0585(16) Uani 1 1 d . U . . .
H7D H 0.9252 -0.0031 0.2788 0.070 Uiso 1 1 calc R U . . .
C10D C 0.8580(3) 0.0153(2) 0.1726(2) 0.0544(14) Uani 1 1 d . U . . .
C12D C 0.8178(3) -0.0098(2) 0.1442(2) 0.0535(14) Uani 1 1 d . U . . .
C13D C 0.7899(4) -0.0463(2) 0.1529(2) 0.0556(15) Uani 1 1 d . U . . .
H13D H 0.7999 -0.0587 0.1775 0.067 Uiso 1 1 calc R U . . .
C14D C 0.7474(4) -0.0641(2) 0.1249(2) 0.0606(16) Uani 1 1 d D U . . .
C15D C 0.7337(4) -0.0487(2) 0.0879(2) 0.0598(17) Uani 1 1 d . U . . .
H15D H 0.7051 -0.0624 0.0692 0.072 Uiso 1 1 calc R U . . .
C16D C 0.7624(3) -0.0131(2) 0.0784(2) 0.0546(15) Uani 1 1 d . U . . .
C17D C 0.8035(3) 0.0068(2) 0.1073(2) 0.0515(14) Uani 1 1 d . U . . .
H17D H 0.8218 0.0320 0.1015 0.062 Uiso 1 1 calc R U . . .
C23D C 0.7486(3) 0.0074(2) 0.0413(2) 0.0539(14) Uani 1 1 d . U . . .
C26D C 0.6585(4) 0.0046(3) -0.0472(2) 0.0624(17) Uani 1 1 d . U . . .
H26D H 0.6374 -0.0209 -0.0478 0.075 Uiso 1 1 calc R U . . .
C27D C 0.6483(4) 0.0326(3) -0.0795(2) 0.0625(17) Uani 1 1 d . U . . .
C28D C 0.6041(5) 0.0264(4) -0.1114(3) 0.082(2) Uani 1 1 d . U . . .
H28D H 0.5785 0.0028 -0.1129 0.098 Uiso 1 1 calc R U . . .
C29D C 0.5974(6) 0.0539(5) -0.1405(3) 0.094(3) Uani 1 1 d . U . . .
H29D H 0.5667 0.0496 -0.1622 0.113 Uiso 1 1 calc R U . . .
C30D C 0.6341(6) 0.0880(5) -0.1392(3) 0.094(3) Uani 1 1 d . U . . .
H30D H 0.6300 0.1076 -0.1594 0.113 Uiso 1 1 calc R U . . .
C31D C 0.6788(6) 0.0919(4) -0.1057(3) 0.083(2) Uani 1 1 d . U . . .
H31D H 0.7061 0.1147 -0.1046 0.099 Uiso 1 1 calc R U . . .
N1D N 0.9820(3) 0.0866(2) 0.26283(17) 0.0553(13) Uani 1 1 d . U . . .
N8D N 0.9105(3) 0.02779(19) 0.22994(18) 0.0531(12) Uani 1 1 d . U . . .
N9D N 0.8748(3) -0.00080(19) 0.20844(19) 0.0531(12) Uani 1 1 d . U . . .
N24D N 0.7068(3) -0.0096(2) 0.01331(18) 0.0557(13) Uani 1 1 d . U . . .
N25D N 0.6971(3) 0.0155(2) -0.01783(18) 0.0567(13) Uani 1 1 d . U . . .
N32D N 0.6854(4) 0.0673(2) -0.0764(2) 0.0653(15) Uani 1 1 d . U . . .
O11D O 0.8730(3) 0.05015(18) 0.16205(16) 0.0650(13) Uani 1 1 d . U . . .
O19D O 0.6959(3) -0.13498(16) 0.10700(16) 0.0695(14) Uani 1 1 d D U . . .
O20D O 0.7398(3) -0.12313(19) 0.17290(17) 0.0796(18) Uani 1 1 d D U . . .
O21D O 0.6450(3) -0.08969(18) 0.14633(19) 0.0751(15) Uani 1 1 d D U . . .
O22D O 0.7741(3) 0.04235(16) 0.03762(15) 0.0565(11) Uani 1 1 d . U . . .
S18D S 0.70450(11) -0.10660(6) 0.13868(6) 0.0669(5) Uani 1 1 d D U . . .
C2E C 0.5922(4) 0.1817(2) -0.0752(2) 0.0605(17) Uani 1 1 d . U . . .
H2E H 0.5837 0.1557 -0.0871 0.073 Uiso 1 1 calc R U . . .
C3E C 0.6481(4) 0.1991(3) -0.0766(3) 0.069(2) Uani 1 1 d . U . . .
H3E H 0.6781 0.1852 -0.0888 0.083 Uiso 1 1 calc R U . . .
C4E C 0.6614(4) 0.2373(3) -0.0601(3) 0.068(2) Uani 1 1 d . U . . .
H4E H 0.6995 0.2507 -0.0619 0.082 Uiso 1 1 calc R U . . .
C5E C 0.6172(4) 0.2554(2) -0.0408(2) 0.0561(16) Uani 1 1 d . U . . .
H5E H 0.6250 0.2811 -0.0282 0.067 Uiso 1 1 calc R U . . .
C6E C 0.5617(3) 0.23549(19) -0.0403(2) 0.0476(13) Uani 1 1 d . U . . .
C7E C 0.5145(3) 0.25267(18) -0.0203(2) 0.0496(14) Uani 1 1 d . U . . .
H7E H 0.5197 0.2783 -0.0073 0.060 Uiso 1 1 calc R U . . .
C10E C 0.3725(3) 0.2150(2) -0.0078(2) 0.0529(14) Uani 1 1 d . U . . .
C12E C 0.3171(3) 0.2228(2) 0.0110(2) 0.0497(13) Uani 1 1 d . U . . .
C13E C 0.3066(4) 0.2602(2) 0.0282(2) 0.0569(16) Uani 1 1 d . U . . .
H13E H 0.3347 0.2822 0.0274 0.068 Uiso 1 1 calc R U . . .
C14E C 0.2544(3) 0.26501(18) 0.0467(2) 0.0539(15) Uani 1 1 d D U . . .
C15E C 0.2123(3) 0.2343(2) 0.0477(2) 0.0531(15) Uani 1 1 d . U . . .
H15E H 0.1763 0.2385 0.0593 0.064 Uiso 1 1 calc R U . . .
C16E C 0.2238(3) 0.1959(2) 0.0308(2) 0.0534(14) Uani 1 1 d . U . . .
C17E C 0.2746(3) 0.1916(2) 0.0130(2) 0.0503(14) Uani 1 1 d . U . . .
H17E H 0.2814 0.1660 0.0014 0.060 Uiso 1 1 calc R U . . .
C23E C 0.1814(3) 0.1601(2) 0.0315(2) 0.0530(15) Uani 1 1 d . U . . .
C26E C 0.0399(4) 0.1297(3) 0.0501(3) 0.070(2) Uani 1 1 d . U . . .
H26E H 0.0194 0.1530 0.0585 0.084 Uiso 1 1 calc R U . . .
C27E C 0.0106(4) 0.0884(3) 0.0458(3) 0.075(2) Uani 1 1 d . U . . .
C28E C -0.0464(5) 0.0819(4) 0.0539(4) 0.096(3) Uani 1 1 d . U . . .
H28E H -0.0693 0.1036 0.0631 0.116 Uiso 1 1 calc R U . . .
C29E C -0.0716(7) 0.0431(5) 0.0489(5) 0.112(4) Uani 1 1 d . U . . .
H29E H -0.1124 0.0377 0.0538 0.134 Uiso 1 1 calc R U . . .
C30E C -0.0351(7) 0.0117(5) 0.0363(5) 0.113(4) Uani 1 1 d . U . . .
H30E H -0.0491 -0.0158 0.0338 0.135 Uiso 1 1 calc R U . . .
C31E C 0.0207(5) 0.0227(3) 0.0280(4) 0.083(3) Uani 1 1 d . U . . .
H31E H 0.0451 0.0016 0.0193 0.100 Uiso 1 1 calc R U . . .
N1E N 0.5487(3) 0.19941(16) -0.05810(17) 0.0486(11) Uani 1 1 d . U . . .
N8E N 0.4644(3) 0.23094(15) -0.02097(16) 0.0446(11) Uani 1 1 d . U . . .
N9E N 0.4169(3) 0.24384(17) -0.00242(18) 0.0495(12) Uani 1 1 d . U . . .
N24E N 0.1276(3) 0.1667(2) 0.0447(2) 0.0633(16) Uani 1 1 d . U . . .
N25E N 0.0946(3) 0.1314(2) 0.0416(2) 0.0593(15) Uani 1 1 d . U . . .
N32E N 0.0447(3) 0.0591(2) 0.0306(2) 0.0636(15) Uani 1 1 d . U . . .
O11E O 0.3745(2) 0.18198(14) -0.02716(16) 0.0526(10) Uani 1 1 d . U . . .
O19E O 0.2072(3) 0.3366(2) 0.0355(2) 0.089(2) Uani 1 1 d D U . . .
O20E O 0.2084(3) 0.30609(19) 0.0981(2) 0.0817(17) Uani 1 1 d D U . . .
O21E O 0.3029(2) 0.33031(14) 0.07858(17) 0.0573(12) Uani 1 1 d D U . . .
O22E O 0.1988(3) 0.12662(16) 0.01834(19) 0.0635(13) Uani 1 1 d . U . . .
S18E S 0.24229(8) 0.31396(5) 0.06656(7) 0.0615(5) Uani 1 1 d D U . . .
C2F C 0.0613(5) 0.1320(3) -0.0583(3) 0.077(2) Uani 1 1 d . U . . .
H2F H 0.0491 0.1514 -0.0406 0.092 Uiso 1 1 calc R U . . .
C3F C 0.0442(7) 0.1386(4) -0.0982(4) 0.095(3) Uani 1 1 d . U . . .
H3F H 0.0213 0.1621 -0.1075 0.115 Uiso 1 1 calc R U . . .
C4F C 0.0616(6) 0.1098(4) -0.1231(4) 0.093(3) Uani 1 1 d . U . . .
H4F H 0.0499 0.1129 -0.1501 0.112 Uiso 1 1 calc R U . . .
C5F C 0.0954(6) 0.0772(3) -0.1091(3) 0.080(2) Uani 1 1 d . U . . .
H5F H 0.1077 0.0575 -0.1264 0.096 Uiso 1 1 calc R U . . .
C6F C 0.1120(5) 0.0720(3) -0.0703(3) 0.0698(19) Uani 1 1 d . U . . .
C7F C 0.1473(5) 0.0375(3) -0.0530(3) 0.076(2) Uani 1 1 d . U . . .
H7F H 0.1599 0.0163 -0.0687 0.091 Uiso 1 1 calc R U . . .
C10F C 0.2052(3) 0.0125(2) 0.0395(2) 0.0543(14) Uani 1 1 d . U . . .
C12F C 0.2472(3) -0.0175(2) 0.0646(2) 0.0547(15) Uani 1 1 d . U . . .
C13F C 0.2766(4) -0.0491(2) 0.0487(3) 0.0594(16) Uani 1 1 d . U . . .
H13F H 0.2687 -0.0547 0.0219 0.071 Uiso 1 1 calc R U . . .
C14F C 0.3185(4) -0.0728(2) 0.0736(3) 0.0614(16) Uani 1 1 d D U . . .
C15F C 0.3313(4) -0.0649(2) 0.1122(3) 0.0633(17) Uani 1 1 d . U . . .
H15F H 0.3603 -0.0812 0.1284 0.076 Uiso 1 1 calc R U . . .
C16F C 0.3005(4) -0.0319(2) 0.1276(3) 0.0602(16) Uani 1 1 d . U . . .
C17F C 0.2589(4) -0.0094(2) 0.1035(2) 0.0554(15) Uani 1 1 d . U . . .
H17F H 0.2375 0.0123 0.1138 0.066 Uiso 1 1 calc R U . . .
C23F C 0.3153(4) -0.0205(2) 0.1693(3) 0.0586(15) Uani 1 1 d . U . . .
C26F C 0.4093(4) -0.0382(3) 0.2544(3) 0.0676(18) Uani 1 1 d . U . . .
H26F H 0.4317 -0.0627 0.2516 0.081 Uiso 1 1 calc R U . . .
C27F C 0.4206(4) -0.0144(3) 0.2895(3) 0.0698(19) Uani 1 1 d . U . . .
C28F C 0.4666(5) -0.0229(4) 0.3182(3) 0.086(2) Uani 1 1 d . U . . .
H28F H 0.4921 -0.0463 0.3168 0.103 Uiso 1 1 calc R U . . .
C29F C 0.4764(6) 0.0042(4) 0.3512(3) 0.091(3) Uani 1 1 d . U . . .
H29F H 0.5092 0.0004 0.3718 0.109 Uiso 1 1 calc R U . . .
C30F C 0.4364(6) 0.0348(4) 0.3508(3) 0.088(3) Uani 1 1 d . U . . .
H30F H 0.4412 0.0532 0.3721 0.105 Uiso 1 1 calc R U . . .
C31F C 0.3884(5) 0.0417(3) 0.3215(3) 0.080(2) Uani 1 1 d . U . . .
H31F H 0.3607 0.0637 0.3234 0.096 Uiso 1 1 calc R U . . .
N1F N 0.0940(4) 0.0993(2) -0.0445(2) 0.0687(16) Uani 1 1 d . U . . .
N8F N 0.1613(3) 0.0358(2) -0.0167(2) 0.0600(14) Uani 1 1 d . U . . .
N9F N 0.1966(4) 0.0057(2) 0.0017(2) 0.0668(16) Uani 1 1 d . U . . .
N24F N 0.3574(4) -0.0424(2) 0.1916(2) 0.0660(16) Uani 1 1 d . U . . .
N25F N 0.3682(3) -0.0254(2) 0.2270(2) 0.0646(15) Uani 1 1 d . U . . .
N32F N 0.3809(3) 0.0179(2) 0.2910(2) 0.0652(15) Uani 1 1 d . U . . .
O11F O 0.1819(3) 0.04149(16) 0.05707(17) 0.0580(11) Uani 1 1 d . U . . .
O19F O 0.4096(3) -0.09056(19) 0.0390(2) 0.0829(18) Uani 1 1 d D U . . .
O20F O 0.3824(3) -0.13865(15) 0.08522(17) 0.0705(15) Uani 1 1 d D U . . .
O21F O 0.3201(4) -0.1326(2) 0.0242(2) 0.097(2) Uani 1 1 d D U . . .
O22F O 0.2880(3) 0.01083(17) 0.17964(18) 0.0636(13) Uani 1 1 d . U . . .
S18F S 0.36053(10) -0.11178(6) 0.05335(7) 0.0643(5) Uani 1 1 d D U . . .
C2G C 0.2109(6) -0.0319(4) 0.2583(5) 0.102(4) Uani 1 1 d . U . . .
H2G H 0.2378 -0.0543 0.2558 0.123 Uiso 1 1 calc R U . . .
C3G C 0.1506(6) -0.0403(5) 0.2656(5) 0.109(4) Uani 1 1 d . U . . .
H3G H 0.1374 -0.0676 0.2689 0.130 Uiso 1 1 calc R U . . .
C4G C 0.1117(6) -0.0083(4) 0.2677(4) 0.100(3) Uani 1 1 d . U . . .
H4G H 0.0710 -0.0126 0.2731 0.120 Uiso 1 1 calc R U . . .
C5G C 0.1327(5) 0.0304(4) 0.2620(4) 0.092(3) Uani 1 1 d . U . . .
H5G H 0.1056 0.0530 0.2629 0.110 Uiso 1 1 calc R U . . .
C6G C 0.1924(4) 0.0376(3) 0.2549(3) 0.070(2) Uani 1 1 d . U . . .
C7G C 0.2175(5) 0.0774(3) 0.2501(3) 0.074(2) Uani 1 1 d . U . . .
H7G H 0.1943 0.1016 0.2529 0.089 Uiso 1 1 calc R U . . .
C10G C 0.3551(4) 0.1085(2) 0.2231(2) 0.0572(15) Uani 1 1 d . U . . .
C12G C 0.3898(4) 0.1439(2) 0.2113(2) 0.0573(15) Uani 1 1 d . U . . .
C13G C 0.3692(4) 0.1844(2) 0.2096(2) 0.0566(16) Uani 1 1 d . U . . .
H13G H 0.3310 0.1912 0.2177 0.068 Uiso 1 1 calc R U . . .
C14G C 0.4046(4) 0.21412(19) 0.1963(2) 0.0577(16) Uani 1 1 d D U . . .
C15G C 0.4613(4) 0.2058(2) 0.1848(2) 0.0531(15) Uani 1 1 d . U . . .
H15G H 0.4852 0.2270 0.1758 0.064 Uiso 1 1 calc R U . . .
C16G C 0.4823(3) 0.16533(19) 0.1867(2) 0.0486(13) Uani 1 1 d . U . . .
C17G C 0.4466(4) 0.1356(2) 0.1992(2) 0.0511(14) Uani 1 1 d . U . . .
H17G H 0.4607 0.1080 0.1998 0.061 Uiso 1 1 calc R U . . .
C23G C 0.5407(4) 0.1541(2) 0.1731(2) 0.0499(13) Uani 1 1 d . U . . .
C26G C 0.6793(3) 0.18945(19) 0.15197(19) 0.0476(13) Uani 1 1 d . U . . .
H26G H 0.6830 0.2177 0.1584 0.057 Uiso 1 1 calc R U . . .
C27G C 0.7259(3) 0.1677(2) 0.1338(2) 0.0503(13) Uani 1 1 d . U . . .
C28G C 0.7788(4) 0.1841(2) 0.1246(2) 0.0578(16) Uani 1 1 d . U . . .
H28G H 0.7888 0.2118 0.1307 0.069 Uiso 1 1 calc R U . . .
C29G C 0.8170(4) 0.1609(2) 0.1067(3) 0.069(2) Uani 1 1 d . U . . .
H29G H 0.8548 0.1722 0.1012 0.082 Uiso 1 1 calc R U . . .
C30G C 0.8020(5) 0.1203(3) 0.0960(4) 0.079(3) Uani 1 1 d . U . . .
H30G H 0.8275 0.1039 0.0824 0.094 Uiso 1 1 calc R U . . .
C31G C 0.7460(4) 0.1057(2) 0.1069(3) 0.066(2) Uani 1 1 d . U . . .
H31G H 0.7338 0.0784 0.1000 0.079 Uiso 1 1 calc R U . . .
N1G N 0.2322(4) 0.0061(3) 0.2548(2) 0.0721(18) Uani 1 1 d . U . . .
N8G N 0.2730(3) 0.0792(2) 0.2420(2) 0.0619(14) Uani 1 1 d . U . . .
N9G N 0.2989(3) 0.1158(2) 0.2344(2) 0.0656(16) Uani 1 1 d . U . . .
N24G N 0.5829(3) 0.18380(17) 0.17265(18) 0.0538(13) Uani 1 1 d . U . . .
N25G N 0.6337(3) 0.16798(16) 0.15849(16) 0.0472(11) Uani 1 1 d . U . . .
N32G N 0.7107(3) 0.12712(18) 0.1255(2) 0.0557(13) Uani 1 1 d . U . . .
O11G O 0.3783(3) 0.07358(17) 0.22143(19) 0.0663(14) Uani 1 1 d . U . . .
O19G O 0.3724(3) 0.27401(15) 0.15012(15) 0.0654(13) Uani 1 1 d D U . . .
O20G O 0.3205(3) 0.26821(19) 0.2057(2) 0.0870(19) Uani 1 1 d D U . . .
O21G O 0.4250(3) 0.28909(17) 0.2145(2) 0.0863(19) Uani 1 1 d D U . . .
O22G O 0.5493(2) 0.11686(13) 0.16341(14) 0.0489(10) Uani 1 1 d . U . . .
S18G S 0.37889(10) 0.26609(5) 0.19118(6) 0.0606(4) Uani 1 1 d D U . . .
C2H C 0.7045(4) 0.0811(3) 0.2302(2) 0.0618(17) Uani 1 1 d . U . . .
H2H H 0.7048 0.1091 0.2378 0.074 Uiso 1 1 calc R U . . .
C3H C 0.7324(5) 0.0527(3) 0.2563(3) 0.072(2) Uani 1 1 d . U . . .
H3H H 0.7519 0.0612 0.2810 0.086 Uiso 1 1 calc R U . . .
C4H C 0.7316(5) 0.0111(3) 0.2459(2) 0.068(2) Uani 1 1 d . U . . .
H4H H 0.7495 -0.0093 0.2635 0.082 Uiso 1 1 calc R U . . .
C5H C 0.7038(4) 0.0008(3) 0.2092(2) 0.0625(18) Uani 1 1 d . U . . .
H5H H 0.7024 -0.0268 0.2007 0.075 Uiso 1 1 calc R U . . .
C6H C 0.6772(3) 0.0327(2) 0.18452(19) 0.0477(13) Uani 1 1 d . U . . .
C7H C 0.6473(3) 0.0231(2) 0.1458(2) 0.0501(14) Uani 1 1 d . U . . .
H7H H 0.6447 -0.0042 0.1364 0.060 Uiso 1 1 calc R U . . .
C10H C 0.5819(3) 0.01342(18) 0.06824(18) 0.0410(11) Uani 1 1 d . U . . .
C12H C 0.5522(3) 0.01686(17) 0.02848(18) 0.0412(12) Uani 1 1 d . U . . .
C13H C 0.5422(3) -0.02041(18) 0.00783(18) 0.0450(13) Uani 1 1 d . U . . .
H13H H 0.5555 -0.0456 0.0199 0.054 Uiso 1 1 calc R U . . .
C14H C 0.5131(3) -0.02005(17) -0.02995(19) 0.0487(14) Uani 1 1 d D U . . .
C15H C 0.4931(3) 0.01610(19) -0.04818(19) 0.0456(13) Uani 1 1 d . U . . .
H15H H 0.4721 0.0156 -0.0738 0.055 Uiso 1 1 calc R U . . .
C16H C 0.5041(3) 0.05349(18) -0.02866(19) 0.0438(12) Uani 1 1 d . U . . .
C17H C 0.5320(3) 0.05337(18) 0.00967(18) 0.0413(12) Uani 1 1 d . U . . .
H17H H 0.5374 0.0785 0.0233 0.050 Uiso 1 1 calc R U . . .
C23H C 0.4827(3) 0.09326(19) -0.04599(18) 0.0430(12) Uani 1 1 d . U . . .
C26H C 0.4074(4) 0.1392(2) -0.1265(2) 0.0609(18) Uani 1 1 d . U . . .
H26H H 0.3982 0.1182 -0.1451 0.073 Uiso 1 1 calc R U . . .
C27H C 0.3873(4) 0.1816(3) -0.1341(3) 0.0642(18) Uani 1 1 d . U . . .
C28H C 0.3506(6) 0.1925(4) -0.1680(3) 0.091(3) Uani 1 1 d . U . . .
H28H H 0.3399 0.1734 -0.1883 0.109 Uiso 1 1 calc R U . . .
C29H C 0.3298(7) 0.2336(4) -0.1710(4) 0.109(4) Uani 1 1 d . U . . .
H29H H 0.3021 0.2421 -0.1929 0.130 Uiso 1 1 calc R U . . .
C30H C 0.3483(9) 0.2595(4) -0.1439(5) 0.131(6) Uani 1 1 d . U . . .
H30H H 0.3367 0.2875 -0.1469 0.157 Uiso 1 1 calc R U . . .
C31H C 0.3850(6) 0.2468(3) -0.1104(3) 0.087(3) Uani 1 1 d . U . . .
H31H H 0.3955 0.2659 -0.0901 0.104 Uiso 1 1 calc R U . . .
N1H N 0.6778(3) 0.07170(19) 0.19551(18) 0.0525(12) Uani 1 1 d . U . . .
N8H N 0.6245(3) 0.05337(16) 0.12493(16) 0.0474(11) Uani 1 1 d . U . . .
N9H N 0.5950(3) 0.04919(16) 0.08743(17) 0.0523(13) Uani 1 1 d . U . . .
H9H H 0.5836 0.0719 0.0748 0.063 Uiso 1 1 calc R U . . .
N24H N 0.4579(3) 0.09378(17) -0.08294(17) 0.0520(13) Uani 1 1 d . U . . .
N25H N 0.4383(3) 0.13214(18) -0.09313(17) 0.0514(12) Uani 1 1 d . U . . .
N32H N 0.4055(3) 0.2091(2) -0.1059(2) 0.0634(15) Uani 1 1 d . U . . .
O11H O 0.5947(3) -0.01944(15) 0.08407(16) 0.0680(16) Uani 1 1 d . U . . .
O19H O 0.4906(3) -0.09808(14) -0.02641(14) 0.0621(13) Uani 1 1 d D U . . .
O20H O 0.4533(3) -0.06201(16) -0.08521(15) 0.0657(14) Uani 1 1 d D U . . .
O21H O 0.5613(3) -0.07464(17) -0.06847(17) 0.0674(14) Uani 1 1 d D U . . .
O22H O 0.4889(2) 0.12466(13) -0.02406(13) 0.0476(10) Uani 1 1 d . U . . .
S18H S 0.50336(9) -0.06791(5) -0.05470(5) 0.0511(4) Uani 1 1 d D U . . .
C2I C 0.0937(7) 0.6725(4) 0.2352(4) 0.096(3) Uani 1 1 d . U . . .
H2I H 0.1077 0.6968 0.2244 0.115 Uiso 1 1 calc R U . . .
C3I C 0.0494(7) 0.6742(5) 0.2615(4) 0.106(3) Uani 1 1 d . U . . .
H3I H 0.0309 0.6996 0.2664 0.127 Uiso 1 1 calc R U . . .
C4I C 0.0334(7) 0.6391(5) 0.2801(4) 0.105(3) Uani 1 1 d . U . . .
H4I H 0.0065 0.6403 0.2990 0.126 Uiso 1 1 calc R U . . .
C5I C 0.0569(6) 0.6037(4) 0.2705(4) 0.097(3) Uani 1 1 d . U . . .
H5I H 0.0449 0.5790 0.2817 0.116 Uiso 1 1 calc R U . . .
C6I C 0.0992(5) 0.6023(3) 0.2441(3) 0.076(2) Uani 1 1 d . U . . .
C7I C 0.1288(5) 0.5641(3) 0.2334(3) 0.072(2) Uani 1 1 d . U . . .
H7I H 0.1186 0.5385 0.2437 0.087 Uiso 1 1 calc R U . . .
C10I C 0.2414(4) 0.5433(2) 0.1790(2) 0.0496(14) Uani 1 1 d . U . . .
C12I C 0.2799(3) 0.51038(19) 0.16587(19) 0.0468(13) Uani 1 1 d . U . . .
C13I C 0.2775(3) 0.46939(19) 0.1764(2) 0.0472(13) Uani 1 1 d . U . . .
H13I H 0.2477 0.4601 0.1916 0.057 Uiso 1 1 calc R U . . .
C14I C 0.3207(3) 0.44166(17) 0.1639(2) 0.0488(13) Uani 1 1 d D U . . .
C15I C 0.3636(3) 0.45438(19) 0.1421(2) 0.0479(13) Uani 1 1 d . U . . .
H15I H 0.3922 0.4354 0.1342 0.057 Uiso 1 1 calc R U . . .
C16I C 0.3653(4) 0.49618(19) 0.1313(2) 0.0485(13) Uani 1 1 d . U . . .
C17I C 0.3240(4) 0.52271(18) 0.14311(19) 0.0485(13) Uani 1 1 d . U . . .
H17I H 0.3252 0.5506 0.1356 0.058 Uiso 1 1 calc R U . . .
C23I C 0.4130(3) 0.51229(18) 0.10974(19) 0.0446(12) Uani 1 1 d . U . . .
C26I C 0.5311(3) 0.49377(18) 0.05966(19) 0.0454(13) Uani 1 1 d . U . . .
H26I H 0.5342 0.4652 0.0553 0.055 Uiso 1 1 calc R U . . .
C27I C 0.5747(3) 0.52298(19) 0.04725(19) 0.0455(12) Uani 1 1 d . U . . .
C28I C 0.6242(4) 0.5121(2) 0.0297(2) 0.0545(15) Uani 1 1 d . U . . .
H28I H 0.6313 0.4843 0.0236 0.065 Uiso 1 1 calc R U . . .
C29I C 0.6642(4) 0.5433(2) 0.0211(3) 0.0613(17) Uani 1 1 d . U . . .
H29I H 0.6980 0.5371 0.0079 0.074 Uiso 1 1 calc R U . . .
C30I C 0.6541(4) 0.5823(3) 0.0317(3) 0.0647(19) Uani 1 1 d . U . . .
H30I H 0.6824 0.6032 0.0273 0.078 Uiso 1 1 calc R U . . .
C31I C 0.6028(4) 0.5921(2) 0.0491(3) 0.0620(18) Uani 1 1 d . U . . .
H31I H 0.5956 0.6198 0.0554 0.074 Uiso 1 1 calc R U . . .
N1I N 0.1152(4) 0.6353(3) 0.2261(2) 0.0734(18) Uani 1 1 d . U . . .
N8I N 0.1676(3) 0.5663(2) 0.2105(2) 0.0615(15) Uani 1 1 d . U . . .
N9I N 0.1973(4) 0.5319(2) 0.1999(2) 0.0631(16) Uani 1 1 d . U . . .
N24I N 0.4472(3) 0.48649(16) 0.09295(18) 0.0516(13) Uani 1 1 d . U . . .
N25I N 0.4892(3) 0.50843(16) 0.07645(17) 0.0487(11) Uani 1 1 d . U . . .
N32I N 0.5629(3) 0.56265(16) 0.05718(18) 0.0485(12) Uani 1 1 d . U . . .
O11I O 0.2548(3) 0.58002(15) 0.17102(16) 0.0608(12) Uani 1 1 d . U . . .
O19I O 0.2631(3) 0.37339(16) 0.1738(2) 0.0734(15) Uani 1 1 d D U . . .
O20I O 0.3691(3) 0.36967(16) 0.16228(18) 0.0709(14) Uani 1 1 d D U . . .
O21I O 0.3454(3) 0.39415(15) 0.22238(14) 0.0603(12) Uani 1 1 d D U . . .
O22I O 0.4199(3) 0.55148(14) 0.11068(15) 0.0550(11) Uani 1 1 d . U . . .
S18I S 0.32396(9) 0.39055(4) 0.18167(5) 0.0517(4) Uani 1 1 d D U . . .
C2J C 0.3948(4) 0.5920(2) 0.0045(2) 0.0540(15) Uani 1 1 d . U . . .
H2J H 0.3935 0.5636 -0.0017 0.065 Uiso 1 1 calc R U . . .
C3J C 0.3606(4) 0.6177(3) -0.0204(3) 0.0660(19) Uani 1 1 d . U . . .
H3J H 0.3363 0.6077 -0.0431 0.079 Uiso 1 1 calc R U . . .
C4J C 0.3626(4) 0.6603(2) -0.0110(3) 0.066(2) Uani 1 1 d . U . . .
H4J H 0.3399 0.6796 -0.0276 0.079 Uiso 1 1 calc R U . . .
C5J C 0.3981(4) 0.6725(2) 0.0223(2) 0.0549(16) Uani 1 1 d . U . . .
H5J H 0.3996 0.7006 0.0294 0.066 Uiso 1 1 calc R U . . .
C6J C 0.4313(3) 0.64424(18) 0.04558(19) 0.0450(13) Uani 1 1 d . U . . .
C7J C 0.4691(4) 0.65621(19) 0.0817(2) 0.0520(15) Uani 1 1 d . U . . .
H7J H 0.4734 0.6841 0.0892 0.062 Uiso 1 1 calc R U . . .
C10J C 0.5481(3) 0.67396(17) 0.15326(19) 0.0449(13) Uani 1 1 d . U . . .
C12J C 0.5891(4) 0.6741(2) 0.1902(2) 0.0518(15) Uani 1 1 d . U . . .
C13J C 0.6076(4) 0.7114(2) 0.2065(2) 0.0567(16) Uani 1 1 d . U . . .
H13J H 0.5933 0.7361 0.1939 0.068 Uiso 1 1 calc R U . . .
C14J C 0.6465(5) 0.71291(18) 0.2408(2) 0.0625(19) Uani 1 1 d D U . . .
C15J C 0.6700(4) 0.6776(2) 0.2601(2) 0.0574(17) Uani 1 1 d . U . . .
H15J H 0.6977 0.6794 0.2835 0.069 Uiso 1 1 calc R U . . .
C16J C 0.6516(4) 0.63945(19) 0.24376(19) 0.0482(14) Uani 1 1 d . U . . .
C17J C 0.6109(3) 0.63766(18) 0.20992(19) 0.0455(13) Uani 1 1 d . U . . .
H17J H 0.5972 0.6118 0.1997 0.055 Uiso 1 1 calc R U . . .
C23J C 0.6712(3) 0.59956(19) 0.2636(2) 0.0489(14) Uani 1 1 d . U . . .
C26J C 0.7548(4) 0.5574(2) 0.3431(2) 0.0612(18) Uani 1 1 d . U . . .
H26J H 0.7733 0.5799 0.3575 0.073 Uiso 1 1 calc R U . . .
C27J C 0.7643(4) 0.5156(2) 0.3571(2) 0.0574(16) Uani 1 1 d . U . . .
C28J C 0.7978(5) 0.5061(3) 0.3922(3) 0.072(2) Uani 1 1 d . U . . .
H28J H 0.8192 0.5271 0.4074 0.086 Uiso 1 1 calc R U . . .
C29J C 0.8006(6) 0.4659(3) 0.4055(3) 0.082(3) Uani 1 1 d . U . . .
H29J H 0.8212 0.4595 0.4305 0.098 Uiso 1 1 calc R U . . .
C30J C 0.7724(6) 0.4350(3) 0.3813(3) 0.083(3) Uani 1 1 d . U . . .
H30J H 0.7757 0.4069 0.3884 0.100 Uiso 1 1 calc R U . . .
C31J C 0.7398(5) 0.4474(2) 0.3466(2) 0.0660(19) Uani 1 1 d . U . . .
H31J H 0.7191 0.4270 0.3303 0.079 Uiso 1 1 calc R U . . .
N1J N 0.4300(3) 0.60323(15) 0.03687(16) 0.0444(11) Uani 1 1 d . U . . .
N8J N 0.4951(4) 0.62881(17) 0.10213(17) 0.0594(15) Uani 1 1 d . U . . .
N9J N 0.5290(5) 0.63606(19) 0.1375(2) 0.088(3) Uani 1 1 d . U . . .
H9J H 0.5400 0.6144 0.1519 0.106 Uiso 1 1 calc R U . . .
N24J N 0.7081(3) 0.60209(17) 0.29660(18) 0.0533(13) Uani 1 1 d . U . . .
N25J N 0.7210(3) 0.56273(17) 0.31093(17) 0.0511(12) Uani 1 1 d . U . . .
N32J N 0.7353(3) 0.48592(19) 0.33456(18) 0.0550(13) Uani 1 1 d . U . . .
O11J O 0.5289(3) 0.70524(15) 0.13758(18) 0.0721(17) Uani 1 1 d . U . . .
O19J O 0.6241(4) 0.79056(18) 0.2456(2) 0.103(2) Uani 1 1 d D U . . .
O20J O 0.6734(5) 0.75503(19) 0.30298(17) 0.102(3) Uani 1 1 d D U . . .
O21J O 0.7275(4) 0.7701(2) 0.2504(2) 0.099(2) Uani 1 1 d D U . . .
O22J O 0.6490(2) 0.56682(13) 0.24704(14) 0.0513(10) Uani 1 1 d . U . . .
S18J S 0.66863(15) 0.76110(6) 0.26238(6) 0.0809(7) Uani 1 1 d D U . . .
C2K C 0.7883(4) 0.5109(3) 0.2338(3) 0.0656(18) Uani 1 1 d . U . . .
H2K H 0.7993 0.5370 0.2446 0.079 Uiso 1 1 calc R U . . .
C3K C 0.8264(5) 0.4928(3) 0.2095(3) 0.077(2) Uani 1 1 d . U . . .
H3K H 0.8627 0.5061 0.2040 0.092 Uiso 1 1 calc R U . . .
C4K C 0.8094(5) 0.4549(3) 0.1939(3) 0.072(2) Uani 1 1 d . U . . .
H4K H 0.8335 0.4421 0.1768 0.086 Uiso 1 1 calc R U . . .
C5K C 0.7575(4) 0.4359(2) 0.2030(2) 0.0576(16) Uani 1 1 d . U . . .
H5K H 0.7460 0.4095 0.1930 0.069 Uiso 1 1 calc R U . . .
C6K C 0.7224(3) 0.4554(2) 0.22678(18) 0.0484(13) Uani 1 1 d . U . . .
C7K C 0.6651(4) 0.4381(2) 0.2378(2) 0.0537(15) Uani 1 1 d . U . . .
H7K H 0.6486 0.4126 0.2281 0.064 Uiso 1 1 calc R U . . .
C10K C 0.5697(4) 0.4755(2) 0.2980(2) 0.0509(13) Uani 1 1 d . U . . .
C12K C 0.5141(3) 0.4682(2) 0.3167(2) 0.0495(13) Uani 1 1 d . U . . .
C13K C 0.4816(4) 0.4301(2) 0.3148(2) 0.0576(16) Uani 1 1 d . U . . .
H13K H 0.4954 0.4074 0.3014 0.069 Uiso 1 1 calc R U . . .
C14K C 0.4301(4) 0.4267(2) 0.3327(2) 0.0633(18) Uani 1 1 d D U . . .
C15K C 0.4076(4) 0.4588(2) 0.3525(2) 0.0578(16) Uani 1 1 d . U . . .
H15K H 0.3722 0.4552 0.3649 0.069 Uiso 1 1 calc R U . . .
C16K C 0.4383(4) 0.4970(2) 0.3541(2) 0.0538(15) Uani 1 1 d . U . . .
C17K C 0.4908(4) 0.50030(19) 0.3358(2) 0.0513(14) Uani 1 1 d . U . . .
H17K H 0.5115 0.5259 0.3366 0.062 Uiso 1 1 calc R U . . .
C23K C 0.4172(3) 0.5338(2) 0.3721(2) 0.0544(15) Uani 1 1 d . U . . .
C26K C 0.3055(4) 0.5762(3) 0.4178(3) 0.0629(17) Uani 1 1 d . U . . .
H26K H 0.2739 0.5562 0.4176 0.075 Uiso 1 1 calc R U . . .
C27K C 0.2995(4) 0.6165(3) 0.4346(2) 0.0593(16) Uani 1 1 d . U . . .
C28K C 0.2490(4) 0.6279(3) 0.4507(3) 0.0683(19) Uani 1 1 d . U . . .
H28K H 0.2148 0.6099 0.4500 0.082 Uiso 1 1 calc R U . . .
C29K C 0.2481(5) 0.6664(3) 0.4684(3) 0.071(2) Uani 1 1 d . U . . .
H29K H 0.2138 0.6746 0.4804 0.086 Uiso 1 1 calc R U . . .
C30K C 0.2978(5) 0.6923(3) 0.4680(3) 0.075(2) Uani 1 1 d . U . . .
H30K H 0.2982 0.7187 0.4793 0.090 Uiso 1 1 calc R U . . .
C31K C 0.3468(5) 0.6787(3) 0.4508(3) 0.072(2) Uani 1 1 d . U . . .
H31K H 0.3815 0.6963 0.4513 0.086 Uiso 1 1 calc R U . . .
N1K N 0.7383(3) 0.49317(17) 0.24207(17) 0.0487(11) Uani 1 1 d . U . . .
N8K N 0.6388(3) 0.46011(17) 0.26187(16) 0.0486(11) Uani 1 1 d . U . . .
N9K N 0.5866(3) 0.44641(17) 0.27526(17) 0.0506(12) Uani 1 1 d . U . . .
N24K N 0.3653(3) 0.5312(2) 0.38853(19) 0.0585(14) Uani 1 1 d . U . . .
N25K N 0.3541(3) 0.56855(19) 0.40355(18) 0.0535(12) Uani 1 1 d . U . . .
N32K N 0.3482(3) 0.6421(2) 0.4334(2) 0.0620(14) Uani 1 1 d . U . . .
O11K O 0.5967(2) 0.51037(14) 0.30548(15) 0.0512(10) Uani 1 1 d . U . . .
O19K O 0.4072(7) 0.3614(3) 0.3683(2) 0.158(4) Uani 1 1 d D U . . .
O20K O 0.3251(3) 0.3905(3) 0.3258(4) 0.141(4) Uani 1 1 d D U . . .
O21K O 0.4057(3) 0.35589(17) 0.30028(18) 0.0731(15) Uani 1 1 d D U . . .
O22K O 0.4494(3) 0.56586(16) 0.37098(19) 0.0636(13) Uani 1 1 d . U . . .
S18K S 0.38870(17) 0.37940(8) 0.33145(9) 0.0973(10) Uani 1 1 d D U . . .
C2L C 0.5059(6) 0.5761(4) 0.4702(5) 0.112(5) Uani 1 1 d . U . . .
H2L H 0.4834 0.5514 0.4647 0.134 Uiso 1 1 calc R U . . .
C3L C 0.5539(7) 0.5770(5) 0.5014(5) 0.118(5) Uani 1 1 d . U . . .
H3L H 0.5588 0.5554 0.5197 0.141 Uiso 1 1 calc R U . . .
C4L C 0.5923(6) 0.6088(4) 0.5049(4) 0.106(4) Uani 1 1 d . U . . .
H4L H 0.6276 0.6090 0.5241 0.127 Uiso 1 1 calc R U . . .
C5L C 0.5797(5) 0.6422(4) 0.4796(4) 0.096(3) Uani 1 1 d . U . . .
H5L H 0.6057 0.6656 0.4817 0.115 Uiso 1 1 calc R U . . .
C6L C 0.5294(4) 0.6400(3) 0.4519(3) 0.079(2) Uani 1 1 d . U . . .
C7L C 0.5142(5) 0.6720(4) 0.4229(4) 0.094(3) Uani 1 1 d . U . . .
H7L H 0.5390 0.6958 0.4226 0.113 Uiso 1 1 calc R U . . .
C10L C 0.3993(4) 0.6800(2) 0.3470(2) 0.0599(16) Uani 1 1 d . U . . .
C12L C 0.3748(4) 0.7061(2) 0.3129(3) 0.0581(15) Uani 1 1 d . U . . .
C13L C 0.3975(5) 0.7446(3) 0.3052(3) 0.079(2) Uani 1 1 d . U . . .
H13L H 0.4281 0.7573 0.3234 0.095 Uiso 1 1 calc R U . . .
C14L C 0.3761(5) 0.7637(3) 0.2719(3) 0.088(3) Uani 1 1 d D U . . .
C15L C 0.3306(5) 0.7468(3) 0.2437(4) 0.084(3) Uani 1 1 d . U . . .
H15L H 0.3165 0.7611 0.2205 0.101 Uiso 1 1 calc R U . . .
C16L C 0.3075(4) 0.7086(2) 0.2511(2) 0.0622(16) Uani 1 1 d . U . . .
C17L C 0.3301(4) 0.6891(2) 0.2858(2) 0.0571(15) Uani 1 1 d . U . . .
H17L H 0.3139 0.6630 0.2909 0.069 Uiso 1 1 calc R U . . .
C23L C 0.2633(4) 0.6865(3) 0.2232(2) 0.0639(17) Uani 1 1 d . U . . .
C26L C 0.1705(5) 0.6902(3) 0.1365(3) 0.0710(19) Uani 1 1 d . U . . .
H26L H 0.1722 0.7173 0.1268 0.085 Uiso 1 1 calc R U . . .
C27L C 0.1329(5) 0.6570(3) 0.1150(3) 0.0713(19) Uani 1 1 d . U . . .
C28L C 0.1017(5) 0.6631(4) 0.0775(3) 0.085(2) Uani 1 1 d . U . . .
H28L H 0.1015 0.6892 0.0655 0.103 Uiso 1 1 calc R U . . .
C29L C 0.0716(5) 0.6304(4) 0.0587(4) 0.090(3) Uani 1 1 d . U . . .
H29L H 0.0519 0.6327 0.0328 0.108 Uiso 1 1 calc R U . . .
C30L C 0.0708(5) 0.5939(4) 0.0786(3) 0.083(2) Uani 1 1 d . U . . .
H30L H 0.0485 0.5711 0.0669 0.100 Uiso 1 1 calc R U . . .
C31L C 0.1023(5) 0.5905(3) 0.1155(3) 0.083(2) Uani 1 1 d . U . . .
H31L H 0.1023 0.5649 0.1283 0.100 Uiso 1 1 calc R U . . .
N1L N 0.4915(4) 0.6078(3) 0.4489(3) 0.0744(18) Uani 1 1 d . U . . .
N8L N 0.4663(3) 0.6667(2) 0.3977(2) 0.0672(15) Uani 1 1 d . U . . .
N9L N 0.4471(3) 0.6954(2) 0.3702(2) 0.0698(16) Uani 1 1 d . U . . .
N24L N 0.2392(4) 0.7066(2) 0.1918(2) 0.0711(17) Uani 1 1 d . U . . .
N25L N 0.2001(4) 0.6792(2) 0.1687(2) 0.0692(16) Uani 1 1 d . U . . .
N32L N 0.1323(4) 0.6212(2) 0.1337(2) 0.0725(17) Uani 1 1 d . U . . .
O11L O 0.3736(3) 0.64673(18) 0.35008(18) 0.0716(15) Uani 1 1 d . U . . .
O19L O 0.4615(6) 0.7993(4) 0.2405(5) 0.194(5) Uani 1 1 d D U . . .
O20L O 0.3678(6) 0.8310(4) 0.2322(5) 0.202(7) Uani 1 1 d D U . . .
O21L O 0.4319(8) 0.8304(3) 0.2964(3) 0.183(5) Uani 1 1 d D U . . .
O22L O 0.2522(3) 0.64874(17) 0.23158(17) 0.0698(14) Uani 1 1 d . U . . .
S18L S 0.4087(2) 0.81091(15) 0.26051(17) 0.160(2) Uani 1 1 d D U . . .
C2M C 0.1479(4) 0.4962(2) 0.0668(3) 0.0590(16) Uani 1 1 d . U . . .
H2M H 0.1346 0.5214 0.0548 0.071 Uiso 1 1 calc R U . . .
C3M C 0.1145(4) 0.4801(3) 0.0931(3) 0.0662(18) Uani 1 1 d . U . . .
H3M H 0.0792 0.4939 0.0995 0.079 Uiso 1 1 calc R U . . .
C4M C 0.1335(4) 0.4433(3) 0.1100(3) 0.0660(18) Uani 1 1 d . U . . .
H4M H 0.1105 0.4308 0.1279 0.079 Uiso 1 1 calc R U . . .
C5M C 0.1867(4) 0.4245(2) 0.1008(2) 0.0583(16) Uani 1 1 d . U . . .
H5M H 0.2015 0.3997 0.1130 0.070 Uiso 1 1 calc R U . . .
C6M C 0.2172(3) 0.4425(2) 0.0736(2) 0.0484(13) Uani 1 1 d . U . . .
C7M C 0.2736(3) 0.4257(2) 0.0624(2) 0.0502(14) Uani 1 1 d . U . . .
H7M H 0.2911 0.4008 0.0729 0.060 Uiso 1 1 calc R U . . .
C10M C 0.3687(3) 0.46269(19) 0.00108(19) 0.0445(12) Uani 1 1 d . U . . .
C12M C 0.4271(3) 0.4563(2) -0.01417(19) 0.0454(12) Uani 1 1 d . U . . .
C13M C 0.4591(3) 0.4194(2) -0.0116(2) 0.0493(13) Uani 1 1 d . U . . .
H13M H 0.4423 0.3962 -0.0005 0.059 Uiso 1 1 calc R U . . .
C14M C 0.5153(3) 0.41599(17) -0.0252(2) 0.0489(13) Uani 1 1 d D U . . .
C15M C 0.5408(3) 0.4495(2) -0.0421(2) 0.0480(13) Uani 1 1 d . U . . .
H15M H 0.5792 0.4469 -0.0514 0.058 Uiso 1 1 calc R U . . .
C16M C 0.5098(3) 0.4864(2) -0.0453(2) 0.0474(13) Uani 1 1 d . U . . .
C17M C 0.4531(3) 0.4895(2) -0.03178(19) 0.0469(13) Uani 1 1 d . U . . .
H17M H 0.4314 0.5147 -0.0346 0.056 Uiso 1 1 calc R U . . .
C23M C 0.5328(3) 0.5241(2) -0.0619(2) 0.0485(13) Uani 1 1 d . U . . .
C26M C 0.6446(4) 0.5632(3) -0.1105(3) 0.0610(17) Uani 1 1 d . U . . .
H26M H 0.6733 0.5421 -0.1136 0.073 Uiso 1 1 calc R U . . .
C27M C 0.6499(4) 0.6043(3) -0.1257(3) 0.0661(19) Uani 1 1 d . U . . .
C28M C 0.6987(6) 0.6154(3) -0.1453(4) 0.087(3) Uani 1 1 d . U . . .
H28M H 0.7290 0.5959 -0.1500 0.104 Uiso 1 1 calc R U . . .
C29M C 0.7015(7) 0.6551(4) -0.1576(5) 0.107(5) Uani 1 1 d . U . . .
H29M H 0.7353 0.6633 -0.1701 0.128 Uiso 1 1 calc R U . . .
C30M C 0.6581(6) 0.6829(3) -0.1527(4) 0.095(4) Uani 1 1 d . U . . .
H30M H 0.6606 0.7102 -0.1618 0.114 Uiso 1 1 calc R U . . .
C31M C 0.6083(5) 0.6701(3) -0.1336(3) 0.079(3) Uani 1 1 d . U . . .
H31M H 0.5769 0.6890 -0.1295 0.095 Uiso 1 1 calc R U . . .
N1M N 0.1980(3) 0.47866(17) 0.05679(18) 0.0496(12) Uani 1 1 d . U . . .
N8M N 0.2985(2) 0.44672(16) 0.03726(16) 0.0455(11) Uani 1 1 d . U . . .
N9M N 0.3521(3) 0.43421(16) 0.02467(16) 0.0459(11) Uani 1 1 d . U . . .
N24M N 0.5843(3) 0.51976(19) -0.07790(19) 0.0544(13) Uani 1 1 d . U . . .
N25M N 0.5981(3) 0.55779(18) -0.09270(18) 0.0522(12) Uani 1 1 d . U . . .
N32M N 0.6060(3) 0.6309(2) -0.1212(2) 0.0613(15) Uani 1 1 d . U . . .
O11M O 0.3390(2) 0.49591(14) -0.00858(14) 0.0485(10) Uani 1 1 d . U . . .
O19M O 0.5302(4) 0.34581(19) -0.05801(17) 0.0841(19) Uani 1 1 d D U . . .
O20M O 0.6175(3) 0.37549(18) -0.0188(2) 0.0757(15) Uani 1 1 d D U . . .
O21M O 0.5354(3) 0.34717(13) 0.01048(15) 0.0568(11) Uani 1 1 d D U . . .
O22M O 0.5041(2) 0.55648(14) -0.05895(16) 0.0547(11) Uani 1 1 d . U . . .
S18M S 0.55279(9) 0.36711(5) -0.02249(6) 0.0558(4) Uani 1 1 d D U . . .
C2N C 0.4625(6) 0.5585(3) -0.1635(3) 0.088(3) Uani 1 1 d . U . . .
H2N H 0.4932 0.5378 -0.1601 0.105 Uiso 1 1 calc R U . . .
C3N C 0.4127(6) 0.5548(4) -0.1930(4) 0.098(4) Uani 1 1 d . U . . .
H3N H 0.4110 0.5321 -0.2101 0.117 Uiso 1 1 calc R U . . .
C4N C 0.3690(6) 0.5816(4) -0.1976(3) 0.094(3) Uani 1 1 d . U . . .
H4N H 0.3351 0.5786 -0.2176 0.113 Uiso 1 1 calc R U . . .
C5N C 0.3725(5) 0.6162(3) -0.1719(3) 0.079(2) Uani 1 1 d . U . . .
H5N H 0.3410 0.6364 -0.1745 0.094 Uiso 1 1 calc R U . . .
C6N C 0.4227(4) 0.6194(3) -0.1432(3) 0.0638(18) Uani 1 1 d . U . . .
C7N C 0.4303(4) 0.6527(3) -0.1161(3) 0.071(2) Uani 1 1 d . U . . .
H7N H 0.4015 0.6746 -0.1178 0.085 Uiso 1 1 calc R U . . .
C10N C 0.5372(3) 0.6731(2) -0.0379(2) 0.0515(14) Uani 1 1 d . U . . .
C12N C 0.5529(4) 0.7006(2) -0.0035(2) 0.0512(14) Uani 1 1 d . U . . .
C13N C 0.5149(4) 0.7321(2) 0.0048(2) 0.0545(15) Uani 1 1 d . U . . .
H13N H 0.4791 0.7390 -0.0127 0.065 Uiso 1 1 calc R U . . .
C14N C 0.5293(3) 0.75338(18) 0.0386(2) 0.0536(14) Uani 1 1 d D U . . .
C15N C 0.5801(4) 0.7444(2) 0.0649(2) 0.0521(14) Uani 1 1 d . U . . .
H15N H 0.5883 0.7596 0.0882 0.062 Uiso 1 1 calc R U . . .
C16N C 0.6203(3) 0.71239(18) 0.0572(2) 0.0496(13) Uani 1 1 d . U . . .
C17N C 0.6054(4) 0.6919(2) 0.0219(2) 0.0512(14) Uani 1 1 d . U . . .
H17N H 0.6326 0.6713 0.0152 0.061 Uiso 1 1 calc R U . . .
C23N C 0.6718(4) 0.6970(2) 0.0844(2) 0.0551(15) Uani 1 1 d . U . . .
C26N C 0.7519(4) 0.7062(3) 0.1754(3) 0.070(2) Uani 1 1 d . U . . .
H26N H 0.7400 0.7315 0.1855 0.084 Uiso 1 1 calc R U . . .
C27N C 0.7948(5) 0.6793(3) 0.1983(3) 0.078(2) Uani 1 1 d . U . . .
C28N C 0.8186(5) 0.6853(4) 0.2349(4) 0.092(3) Uani 1 1 d . U . . .
H28N H 0.8065 0.7091 0.2475 0.110 Uiso 1 1 calc R U . . .
C29N C 0.8587(8) 0.6596(5) 0.2550(5) 0.130(6) Uani 1 1 d . U . . .
H29N H 0.8782 0.6660 0.2803 0.156 Uiso 1 1 calc R U . . .
C30N C 0.8709(8) 0.6209(5) 0.2360(5) 0.117(4) Uani 1 1 d . U . . .
H30N H 0.8963 0.6000 0.2488 0.140 Uiso 1 1 calc R U . . .
C31N C 0.8439(6) 0.6170(4) 0.1993(5) 0.100(3) Uani 1 1 d . U . . .
H31N H 0.8511 0.5921 0.1866 0.120 Uiso 1 1 calc R U . . .
N1N N 0.4675(4) 0.5913(2) -0.1398(2) 0.0651(15) Uani 1 1 d . U . . .
N8N N 0.4765(3) 0.65210(19) -0.08995(18) 0.0537(12) Uani 1 1 d . U . . .
N9N N 0.4865(4) 0.6823(2) -0.0620(2) 0.0621(15) Uani 1 1 d . U . . .
N24N N 0.6858(3) 0.71688(19) 0.1187(2) 0.0592(14) Uani 1 1 d . U . . .
N25N N 0.7304(3) 0.69497(18) 0.1415(2) 0.0597(14) Uani 1 1 d . U . . .
N32N N 0.8083(4) 0.6444(2) 0.1791(3) 0.081(2) Uani 1 1 d . U . . .
O11N O 0.5714(3) 0.64249(16) -0.04025(16) 0.0596(12) Uani 1 1 d . U . . .
O19N O 0.4231(3) 0.76832(18) 0.0597(2) 0.0763(16) Uani 1 1 d D U . . .
O20N O 0.5085(3) 0.81427(15) 0.08149(17) 0.0641(13) Uani 1 1 d D U . . .
O21N O 0.4591(3) 0.81557(17) 0.01639(17) 0.0711(14) Uani 1 1 d D U . . .
O22N O 0.6974(3) 0.66435(16) 0.07602(17) 0.0613(12) Uani 1 1 d . U . . .
S18N S 0.47593(9) 0.79087(5) 0.05029(6) 0.0582(4) Uani 1 1 d D U . . .
C2O C 0.8557(6) 0.6929(4) 0.0784(6) 0.112(4) Uani 1 1 d . U . . .
H2O H 0.8409 0.7169 0.0895 0.135 Uiso 1 1 calc R U . . .
C3O C 0.8990(7) 0.6973(5) 0.0517(6) 0.129(5) Uani 1 1 d . U . . .
H3O H 0.9122 0.7236 0.0447 0.155 Uiso 1 1 calc R U . . .
C4O C 0.9194(8) 0.6644(5) 0.0375(7) 0.137(5) Uani 1 1 d . U . . .
H4O H 0.9489 0.6663 0.0202 0.165 Uiso 1 1 calc R U . . .
C5O C 0.8991(6) 0.6273(5) 0.0472(5) 0.105(4) Uani 1 1 d . U . . .
H5O H 0.9140 0.6031 0.0365 0.126 Uiso 1 1 calc R U . . .
C6O C 0.8572(5) 0.6244(3) 0.0724(4) 0.087(3) Uani 1 1 d . U . . .
C7O C 0.8308(5) 0.5845(3) 0.0821(3) 0.082(2) Uani 1 1 d . U . . .
H7O H 0.8465 0.5592 0.0744 0.098 Uiso 1 1 calc R U . . .
C10O C 0.7083(4) 0.5612(2) 0.1288(2) 0.0613(16) Uani 1 1 d . U . . .
C12O C 0.6652(4) 0.52787(19) 0.1369(2) 0.0530(14) Uani 1 1 d . U . . .
C13O C 0.6726(4) 0.4870(2) 0.1252(2) 0.0561(16) Uani 1 1 d . U . . .
H13O H 0.7058 0.4791 0.1121 0.067 Uiso 1 1 calc R U . . .
C14O C 0.6292(4) 0.45917(18) 0.1338(2) 0.0575(16) Uani 1 1 d D U . . .
C15O C 0.5810(4) 0.4691(2) 0.1537(2) 0.0584(16) Uani 1 1 d . U . . .
H15O H 0.5533 0.4486 0.1600 0.070 Uiso 1 1 calc R U . . .
C16O C 0.5740(4) 0.5102(2) 0.1643(2) 0.0545(15) Uani 1 1 d . U . . .
C17O C 0.6170(4) 0.53807(19) 0.1564(2) 0.0539(14) Uani 1 1 d . U . . .
H17O H 0.6136 0.5656 0.1647 0.065 Uiso 1 1 calc R U . . .
C23O C 0.5237(4) 0.5224(2) 0.1857(2) 0.0540(14) Uani 1 1 d . U . . .
C26O C 0.4107(4) 0.4885(2) 0.2348(2) 0.0578(16) Uani 1 1 d . U . . .
H26O H 0.4099 0.4595 0.2335 0.069 Uiso 1 1 calc R U . . .
C27O C 0.3680(4) 0.5128(2) 0.2560(2) 0.0566(15) Uani 1 1 d . U . . .
C28O C 0.3229(5) 0.4966(3) 0.2739(3) 0.076(2) Uani 1 1 d . U . . .
H28O H 0.3148 0.4680 0.2731 0.091 Uiso 1 1 calc R U . . .
C29O C 0.2880(5) 0.5239(4) 0.2941(3) 0.083(2) Uani 1 1 d . U . . .
H29O H 0.2545 0.5140 0.3058 0.100 Uiso 1 1 calc R U . . .
C30O C 0.3037(7) 0.5651(4) 0.2963(4) 0.096(3) Uani 1 1 d . U . . .
H30O H 0.2818 0.5839 0.3100 0.115 Uiso 1 1 calc R U . . .
C31O C 0.3510(7) 0.5777(3) 0.2784(5) 0.101(4) Uani 1 1 d . U . . .
H31O H 0.3633 0.6055 0.2812 0.121 Uiso 1 1 calc R U . . .
N1O N 0.8354(4) 0.6563(3) 0.0883(3) 0.084(2) Uani 1 1 d . U . . .
N8O N 0.7860(4) 0.5863(2) 0.1012(2) 0.0702(16) Uani 1 1 d . U . . .
N9O N 0.7554(4) 0.5510(2) 0.1114(2) 0.0687(16) Uani 1 1 d . U . . .
N24O N 0.4892(3) 0.49261(18) 0.19832(19) 0.0586(14) Uani 1 1 d . U . . .
N25O N 0.4476(3) 0.50998(18) 0.21890(19) 0.0561(13) Uani 1 1 d . U . . .
N32O N 0.3811(4) 0.5537(2) 0.2574(3) 0.0718(18) Uani 1 1 d . U . . .
O11O O 0.6932(3) 0.59719(15) 0.1376(2) 0.0705(15) Uani 1 1 d . U . . .
O19O O 0.5883(3) 0.40262(17) 0.08560(18) 0.0762(15) Uani 1 1 d D U . . .
O20O O 0.6961(3) 0.40093(18) 0.1085(2) 0.0766(15) Uani 1 1 d D U . . .
O21O O 0.6251(3) 0.38337(17) 0.15159(18) 0.0765(16) Uani 1 1 d D U . . .
O22O O 0.5147(3) 0.56063(15) 0.1918(2) 0.0730(16) Uani 1 1 d . U . . .
S18O S 0.63371(11) 0.40738(5) 0.11811(6) 0.0626(5) Uani 1 1 d D U . . .
C2P C 0.5353(4) 0.6036(2) 0.2948(2) 0.0590(16) Uani 1 1 d . U . . .
H2P H 0.5465 0.5761 0.3012 0.071 Uiso 1 1 calc R U . . .
C3P C 0.5618(4) 0.6358(2) 0.3188(2) 0.0615(17) Uani 1 1 d . U . . .
H3P H 0.5882 0.6294 0.3420 0.074 Uiso 1 1 calc R U . . .
C4P C 0.5501(4) 0.6753(3) 0.3094(2) 0.0634(18) Uani 1 1 d . U . . .
H4P H 0.5695 0.6967 0.3250 0.076 Uiso 1 1 calc R U . . .
C5P C 0.5082(4) 0.6841(2) 0.2757(2) 0.0589(16) Uani 1 1 d . U . . .
H5P H 0.4990 0.7116 0.2680 0.071 Uiso 1 1 calc R U . . .
C6P C 0.4808(4) 0.65099(19) 0.2542(2) 0.0499(14) Uani 1 1 d . U . . .
C7P C 0.4366(4) 0.6579(2) 0.2196(2) 0.0576(16) Uani 1 1 d . U . . .
H7P H 0.4284 0.6849 0.2102 0.069 Uiso 1 1 calc R U . . .
C10P C 0.3616(3) 0.66629(19) 0.1461(2) 0.0473(13) Uani 1 1 d . U . . .
C12P C 0.3185(3) 0.6619(2) 0.1098(2) 0.0515(14) Uani 1 1 d . U . . .
C13P C 0.2919(5) 0.6987(2) 0.0939(3) 0.0646(19) Uani 1 1 d . U . . .
H13P H 0.3014 0.7241 0.1065 0.077 Uiso 1 1 calc R U . . .
C14P C 0.2515(4) 0.6969(2) 0.0592(3) 0.0686(19) Uani 1 1 d D U . . .
C15P C 0.2380(4) 0.6602(2) 0.0390(3) 0.0656(19) Uani 1 1 d . U . . .
H15P H 0.2110 0.6599 0.0152 0.079 Uiso 1 1 calc R U . . .
C16P C 0.2652(4) 0.6237(2) 0.0548(2) 0.0534(15) Uani 1 1 d . U . . .
C17P C 0.3054(3) 0.62580(19) 0.0899(2) 0.0466(13) Uani 1 1 d . U . . .
H17P H 0.3243 0.6013 0.1003 0.056 Uiso 1 1 calc R U . . .
C23P C 0.2543(3) 0.5839(2) 0.0350(2) 0.0512(14) Uani 1 1 d . U . . .
C26P C 0.1734(5) 0.5388(3) -0.0450(3) 0.072(2) Uani 1 1 d . U . . .
H26P H 0.1503 0.5605 -0.0582 0.087 Uiso 1 1 calc R U . . .
C27P C 0.1693(5) 0.4988(3) -0.0603(2) 0.069(2) Uani 1 1 d . U . . .
C28P C 0.1330(5) 0.4882(4) -0.0935(3) 0.083(3) Uani 1 1 d . U . . .
H28P H 0.1087 0.5084 -0.1082 0.100 Uiso 1 1 calc R U . . .
C29P C 0.1314(6) 0.4478(4) -0.1059(4) 0.099(4) Uani 1 1 d . U . . .
H29P H 0.1092 0.4404 -0.1302 0.119 Uiso 1 1 calc R U . . .
C30P C 0.1624(6) 0.4190(4) -0.0826(4) 0.097(4) Uani 1 1 d . U . . .
H30P H 0.1595 0.3910 -0.0900 0.116 Uiso 1 1 calc R U . . .
C31P C 0.1981(5) 0.4300(3) -0.0480(3) 0.074(2) Uani 1 1 d . U . . .
H31P H 0.2207 0.4096 -0.0325 0.089 Uiso 1 1 calc R U . . .
N1P N 0.4949(3) 0.61120(17) 0.26346(18) 0.0521(12) Uani 1 1 d . U . . .
N8P N 0.4091(3) 0.62778(17) 0.20205(19) 0.0560(14) Uani 1 1 d . U . . .
N9P N 0.3680(4) 0.63341(19) 0.1701(2) 0.0640(16) Uani 1 1 d . U . . .
H9P H 0.3419 0.6132 0.1639 0.077 Uiso 1 1 calc R U . . .
N24P N 0.2153(3) 0.5846(2) 0.00167(18) 0.0584(14) Uani 1 1 d . U . . .
N25P N 0.2085(3) 0.5460(2) -0.01303(17) 0.0549(13) Uani 1 1 d . U . . .
N32P N 0.2008(3) 0.4695(2) -0.0364(2) 0.0604(14) Uani 1 1 d . U . . .
O11P O 0.3915(4) 0.69768(19) 0.15362(19) 0.0772(17) Uani 1 1 d . U . . .
O19P O 0.2630(5) 0.7729(2) 0.0452(4) 0.151(4) Uani 1 1 d D U . . .
O20P O 0.1878(8) 0.7346(3) 0.0014(3) 0.185(6) Uani 1 1 d D U . . .
O21P O 0.1685(5) 0.7535(3) 0.0633(4) 0.146(4) Uani 1 1 d D U . . .
O22P O 0.2822(2) 0.55284(15) 0.05049(15) 0.0540(11) Uani 1 1 d . U . . .
S18P S 0.2163(2) 0.74337(8) 0.03954(10) 0.1068(10) Uani 1 1 d D U . . .
Na1 Na 0.39982(12) 0.32961(8) 0.11405(8) 0.0513(6) Uani 1 1 d . U . . .
Na2 Na 0.52564(13) 0.34163(8) 0.07523(9) 0.0564(6) Uani 1 1 d . U . . .
Na3 Na 0.43801(15) 0.35424(8) 0.23776(10) 0.0615(7) Uani 1 1 d . U . . .
Na4 Na 0.50766(16) 0.88018(9) 0.03952(10) 0.0620(7) Uani 1 1 d . U . . .
Na5 Na 0.47253(19) 0.84910(10) 0.13161(10) 0.0697(8) Uani 1 1 d . U . . .
Na6 Na 0.6638(2) 0.31980(9) 0.16199(12) 0.0791(10) Uani 1 1 d . U . . .
Na7 Na 0.6751(3) 0.37793(10) 0.04178(12) 0.0874(11) Uani 1 1 d . U . . .
Na8 Na 0.2372(3) 0.30213(12) 0.16625(17) 0.1088(16) Uani 1 1 d . U . . .
Na9A Na 0.7398(4) 0.82080(18) 0.21113(18) 0.0716(15) Uani 0.55 1 d . U P A 1
O99A O 0.8353(13) 0.7934(8) 0.2011(8) 0.145(7) Uiso 0.55 1 d . . P A 1
Na9B Na 0.6986(5) 0.8396(2) 0.2191(3) 0.085(2) Uani 0.45 1 d . U P A 2
Na10 Na 0.5431(3) 0.8362(2) 0.2316(2) 0.1238(18) Uiso 1 1 d . . . . .
Na11 Na 0.3924(4) 0.8580(2) -0.0252(2) 0.134(2) Uiso 1 1 d . . . . .
Na12 Na 0.3327(6) 0.7997(4) 0.0695(4) 0.114(3) Uiso 0.5 1 d . . P . .
O1 O 0.4362(2) 0.38827(15) 0.07852(15) 0.0515(10) Uani 1 1 d . U . . .
O2 O 0.4544(2) 0.28485(15) 0.06911(15) 0.0530(10) Uani 1 1 d . U . . .
O3 O 0.5024(3) 0.40449(17) 0.21689(19) 0.0682(14) Uani 1 1 d . U . . .
O4 O 0.5249(3) 0.90445(18) 0.10439(19) 0.0729(15) Uani 1 1 d . U . . .
O5 O 0.5064(3) 0.33289(19) 0.14550(19) 0.0690(14) Uani 1 1 d . U . . .
O6 O 0.6999(3) 0.48037(19) -0.0477(2) 0.0736(16) Uani 1 1 d . U . . .
O7 O 0.6668(4) 0.79427(18) 0.1507(2) 0.0820(19) Uani 1 1 d . U . . .
O8 O 0.5946(4) 0.2705(2) 0.1818(2) 0.0826(17) Uani 1 1 d . U . . .
O9 O 0.4357(4) 0.8824(2) 0.1846(2) 0.0797(17) Uani 1 1 d . U . . .
O10 O 0.6104(3) 0.8754(3) 0.0399(2) 0.089(2) Uani 1 1 d . U . . .
O11 O 0.7247(4) 0.4351(2) 0.0226(2) 0.0859(19) Uani 1 1 d . U . . .
O12 O 0.9443(5) -0.0422(3) 0.3507(3) 0.113(3) Uani 1 1 d . U . . .
O13 O 0.5721(5) 0.8412(3) 0.1729(3) 0.108(2) Uani 1 1 d . U . . .
O14 O 0.8015(4) 0.4833(3) 0.0733(4) 0.127(4) Uani 1 1 d . U . . .
O15 O 0.7556(6) 0.8725(3) 0.2632(3) 0.109(3) Uani 1 1 d . U . . .
O16 O 0.1026(6) 0.2025(3) 0.1154(3) 0.119(3) Uani 1 1 d . U . . .
O17 O 0.8412(5) 0.2209(3) 0.0176(4) 0.119(3) Uani 1 1 d . U . . .
O18 O 0.3096(6) 0.2937(4) 0.2833(3) 0.129(4) Uani 1 1 d . U . . .
O19 O 0.7318(5) 0.3572(4) 0.2841(4) 0.124(3) Uani 1 1 d . U . . .
O20 O 0.2297(6) -0.0508(4) -0.0557(4) 0.149(5) Uani 1 1 d . U . . .
O21 O 0.6299(6) 0.3350(3) 0.2306(3) 0.120(3) Uani 1 1 d . U . . .
O22 O 0.1938(6) 0.2397(4) 0.1653(4) 0.134(3) Uani 1 1 d . U . . .
O23 O 0.7880(6) 0.5250(3) -0.0812(5) 0.157(6) Uani 1 1 d . U . . .
O24 O 0.2120(7) 0.1809(4) 0.2270(4) 0.142(4) Uani 1 1 d . U . . .
O25 O 0.8302(7) -0.0242(5) 0.3333(5) 0.087(4) Uani 0.5 1 d . U P . .
O26 O 0.7391(11) 0.6603(4) 0.3546(5) 0.118(8) Uani 0.5 1 d . U P . .
O27 O 0.1648(10) 0.4631(4) 0.2469(7) 0.117(8) Uani 0.5 1 d . U P . .
O28 O 0.4332(12) 0.7855(3) 0.1504(6) 0.130(7) Uani 0.5 1 d . U P . .
O29 O 0.3399(6) 0.9104(6) -0.0621(5) 0.093(5) Uani 0.5 1 d . U P . .
O30 O 0.6748(8) -0.0880(5) -0.0125(4) 0.085(4) Uani 0.5 1 d . U P . .
O31 O 0.2366(12) 0.3947(4) 0.2593(6) 0.116(8) Uani 0.5 1 d . U P . .
O32 O 0.3766(9) 0.7357(6) -0.0732(6) 0.055(4) Uiso 0.25 1 d . . P . .
O33 O 0.5553(9) 0.7912(6) 0.3291(6) 0.053(4) Uiso 0.25 1 d . . P . .
O34 O 0.8731(11) 0.5001(7) 0.0017(7) 0.061(5) Uiso 0.25 1 d . . P . .
O35 O 0.5034(12) 0.0818(8) -0.2142(7) 0.070(6) Uiso 0.25 1 d . . P . .
O36 O 0.1867(13) 0.3208(8) 0.2235(8) 0.072(6) Uiso 0.25 1 d . . P . .
O37 O 0.8534(15) -0.0709(9) 0.2551(9) 0.083(7) Uiso 0.25 1 d . . P . .
O38 O 0.3421(9) -0.1962(6) 0.0067(6) 0.052(4) Uiso 0.25 1 d . . P . .
O39 O 0.5435(12) 0.0407(8) 0.4376(7) 0.069(6) Uiso 0.25 1 d . . P . .
O40 O 0.1566(13) 0.3108(9) -0.0998(8) 0.075(6) Uiso 0.25 1 d . . P . .
O41 O -0.0009(10) 0.2345(7) -0.1110(6) 0.061(5) Uiso 0.25 1 d . . P . .
O42 O 0.1939(13) 0.6465(9) -0.0592(8) 0.076(6) Uiso 0.25 1 d . . P . .
O43 O 0.005(3) 0.5489(17) -0.0444(16) 0.137(15) Uiso 0.25 1 d . . P . .
O44 O 0.6853(10) 0.0106(7) 0.3717(6) 0.060(5) Uiso 0.25 1 d . . P . .
O45 O 0.8650(13) 0.1250(8) 0.3255(8) 0.073(6) Uiso 0.25 1 d . . P . .
O46 O 0.8183(12) 0.0703(8) -0.1501(8) 0.071(6) Uiso 0.25 1 d . . P . .
O47 O 0.8298(15) 0.0143(10) 0.3507(9) 0.087(7) Uiso 0.25 1 d . U P . .
O48 O 0.922(2) 0.5601(14) 0.3344(13) 0.112(11) Uiso 0.25 1 d . . P . .
O49 O 0.456(2) 0.4430(13) -0.1474(13) 0.109(10) Uiso 0.25 1 d . . P . .
O50 O 0.8715(19) 0.2594(12) 0.0866(11) 0.105(10) Uiso 0.25 1 d . . P . .
O51 O 0.9517(13) 0.2028(9) -0.0153(8) 0.078(6) Uiso 0.25 1 d . . P . .
O52 O 0.2687(12) 0.6888(8) -0.1489(7) 0.071(6) Uiso 0.25 1 d . U P . .
O53 O 0.2786(12) 0.6719(8) -0.0979(7) 0.068(5) Uiso 0.25 1 d . U P . .
C1S C 0.7493(8) 0.8983(5) 0.3645(4) 0.122(5) Uani 1 1 d D U . . .
H1S H 0.7438 0.9016 0.3373 0.146 Uiso 1 1 calc R U . . .
C2S C 0.7436(9) 0.8529(5) 0.4185(3) 0.122(5) Uani 1 1 d D U . . .
H2S1 H 0.7880 0.8477 0.4245 0.183 Uiso 1 1 calc R U . . .
H2S2 H 0.7209 0.8280 0.4232 0.183 Uiso 1 1 calc R U . . .
H2S3 H 0.7320 0.8751 0.4348 0.183 Uiso 1 1 calc R U . . .
C3S C 0.6998(7) 0.8333(3) 0.3547(3) 0.096(3) Uani 1 1 d D U . . .
H3S1 H 0.6919 0.8438 0.3282 0.144 Uiso 1 1 calc R U . . .
H3S2 H 0.6607 0.8256 0.3632 0.144 Uiso 1 1 calc R U . . .
H3S3 H 0.7268 0.8092 0.3555 0.144 Uiso 1 1 calc R U . . .
N1S N 0.7290(5) 0.8642(3) 0.3795(2) 0.093(2) Uani 1 1 d D U . . .
O1S O 0.7750(11) 0.9255(5) 0.3852(4) 0.229(9) Uani 1 1 d D U . . .
C1T C 0.5266(7) 0.3232(4) 0.3087(4) 0.077(3) Uani 0.65 1 d D U P B 1
H1T H 0.4922 0.3062 0.3112 0.093 Uiso 0.65 1 calc R U P B 1
C2T C 0.6124(9) 0.3616(6) 0.3419(6) 0.107(6) Uani 0.65 1 d D U P B 1
H2T1 H 0.6155 0.3710 0.3156 0.161 Uiso 0.65 1 calc R U P B 1
H2T2 H 0.6515 0.3491 0.3531 0.161 Uiso 0.65 1 calc R U P B 1
H2T3 H 0.6033 0.3850 0.3577 0.161 Uiso 0.65 1 calc R U P B 1
C3T C 0.5548(12) 0.3172(6) 0.3771(4) 0.109(6) Uani 0.65 1 d D U P B 1
H3T1 H 0.5135 0.3051 0.3751 0.164 Uiso 0.65 1 calc R U P B 1
H3T2 H 0.5584 0.3397 0.3959 0.164 Uiso 0.65 1 calc R U P B 1
H3T3 H 0.5858 0.2962 0.3857 0.164 Uiso 0.65 1 calc R U P B 1
N1T N 0.5647(6) 0.3324(4) 0.3406(3) 0.087(3) Uani 0.65 1 d D U P B 1
O1T O 0.5325(4) 0.3351(2) 0.2761(3) 0.0628(18) Uani 0.65 1 d D U P B 1
O11T O 0.5699(18) 0.3412(10) 0.2890(10) 0.119(6) Uani 0.35 1 d . U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N25D Zn1 N8A 176.8(3) . .
N25D Zn1 O11A 102.5(2) . .
N8A Zn1 O11A 75.8(2) . .
N25D Zn1 N1A 105.0(3) . .
N8A Zn1 N1A 76.6(3) . .
O11A Zn1 N1A 152.5(3) . .
N25D Zn1 O22D 74.7(2) . .
N8A Zn1 O22D 102.6(2) . .
O11A Zn1 O22D 94.2(2) . .
N1A Zn1 O22D 92.2(3) . .
N25D Zn1 N32D 76.4(3) . .
N8A Zn1 N32D 106.3(3) . .
O11A Zn1 N32D 94.0(2) . .
N1A Zn1 N32D 93.1(3) . .
O22D Zn1 N32D 151.1(3) . .
N25A Cu2 O22A 78.7(2) . .
N25A Cu2 N32A 80.1(2) . .
O22A Cu2 N32A 156.5(2) . .
N25A Cu2 N8B 160.3(2) . .
O22A Cu2 N8B 97.5(2) . .
N32A Cu2 N8B 99.0(2) . .
N25A Cu2 N1B 121.9(2) . .
O22A Cu2 N1B 100.7(2) . .
N32A Cu2 N1B 99.0(2) . .
N8B Cu2 N1B 77.8(2) . .
N8C Zn3 N25B 169.8(3) . .
N8C Zn3 O11C 75.4(3) . .
N25B Zn3 O11C 102.9(3) . .
N8C Zn3 O22B 114.6(3) . .
N25B Zn3 O22B 75.5(3) . .
O11C Zn3 O22B 95.3(3) . .
N8C Zn3 N1C 76.5(3) . .
N25B Zn3 N1C 105.7(4) . .
O11C Zn3 N1C 151.4(3) . .
O22B Zn3 N1C 91.3(3) . .
N8C Zn3 N32B 96.0(3) . .
N25B Zn3 N32B 74.0(3) . .
O11C Zn3 N32B 94.3(4) . .
O22B Zn3 N32B 149.3(3) . .
N1C Zn3 N32B 94.0(4) . .
N25C Zn4 N8D 172.9(3) . .
N25C Zn4 O11D 111.5(3) . .
N8D Zn4 O11D 75.2(2) . .
N25C Zn4 O22C 74.8(3) . .
N8D Zn4 O22C 107.0(2) . .
O11D Zn4 O22C 98.5(3) . .
N25C Zn4 N1D 96.2(3) . .
N8D Zn4 N1D 76.9(2) . .
O11D Zn4 N1D 152.0(2) . .
O22C Zn4 N1D 91.5(3) . .
N25C Zn4 N32C 75.2(3) . .
N8D Zn4 N32C 103.1(3) . .
O11D Zn4 N32C 90.3(3) . .
O22C Zn4 N32C 149.9(3) . .
N1D Zn4 N32C 94.0(3) . .
N8E Zn5 N25H 169.9(2) . .
N8E Zn5 O11E 75.0(2) . .
N25H Zn5 O11E 104.9(2) . .
N8E Zn5 O22H 115.6(2) . .
N25H Zn5 O22H 74.5(2) . .
O11E Zn5 O22H 95.6(2) . .
N8E Zn5 N1E 76.2(2) . .
N25H Zn5 N1E 104.5(2) . .
O11E Zn5 N1E 150.6(2) . .
O22H Zn5 N1E 91.7(2) . .
N8E Zn5 N32H 94.5(2) . .
N25H Zn5 N32H 75.3(2) . .
O11E Zn5 N32H 89.7(2) . .
O22H Zn5 N32H 149.7(2) . .
N1E Zn5 N32H 98.2(2) . .
N8F Zn6 N25E 170.8(3) . .
N8F Zn6 O22E 104.3(2) . .
N25E Zn6 O22E 75.6(2) . .
N8F Zn6 O11F 75.6(3) . .
N25E Zn6 O11F 113.6(3) . .
O22E Zn6 O11F 96.7(2) . .
N8F Zn6 N32E 104.0(3) . .
N25E Zn6 N32E 76.2(3) . .
O22E Zn6 N32E 151.6(2) . .
O11F Zn6 N32E 91.5(3) . .
N8F Zn6 N1F 75.5(3) . .
N25E Zn6 N1F 95.3(3) . .
O22E Zn6 N1F 90.5(3) . .
O11F Zn6 N1F 151.1(2) . .
N32E Zn6 N1F 95.3(3) . .
N25F Zn7 N8G 176.2(3) . .
N25F Zn7 O22F 76.1(3) . .
N8G Zn7 O22F 100.8(3) . .
N25F Zn7 O11G 103.1(3) . .
N8G Zn7 O11G 74.7(3) . .
O22F Zn7 O11G 94.4(2) . .
N25F Zn7 N32F 77.0(3) . .
N8G Zn7 N32F 105.9(3) . .
O22F Zn7 N32F 153.1(3) . .
O11G Zn7 N32F 89.9(3) . .
N25F Zn7 N1G 106.9(3) . .
N8G Zn7 N1G 75.2(3) . .
O22F Zn7 N1G 90.8(3) . .
O11G Zn7 N1G 149.9(3) . .
N32F Zn7 N1G 98.7(3) . .
N25G Cu8 O22G 79.2(2) . .
N25G Cu8 N8H 165.8(2) . .
O22G Cu8 N8H 98.8(2) . .
N25G Cu8 N32G 80.5(2) . .
O22G Cu8 N32G 156.3(2) . .
N8H Cu8 N32G 97.8(2) . .
N25G Cu8 N1H 116.3(2) . .
O22G Cu8 N1H 100.5(2) . .
N8H Cu8 N1H 77.9(2) . .
N32G Cu8 N1H 99.5(3) . .
N25L Zn9 N8I 173.8(3) . .
N25L Zn9 O22L 76.5(3) . .
N8I Zn9 O22L 106.3(3) . .
N25L Zn9 N32L 76.8(3) . .
N8I Zn9 N32L 100.6(3) . .
O22L Zn9 N32L 153.2(3) . .
N25L Zn9 O11I 110.9(3) . .
N8I Zn9 O11I 74.7(2) . .
O22L Zn9 O11I 94.1(2) . .
N32L Zn9 O11I 92.4(3) . .
N25L Zn9 N1I 99.5(3) . .
N8I Zn9 N1I 75.2(3) . .
O22L Zn9 N1I 88.6(3) . .
N32L Zn9 N1I 98.9(3) . .
O11I Zn9 N1I 149.3(3) . .
N25I Cu10 O22I 79.4(2) . .
N25I Cu10 N32I 80.2(2) . .
O22I Cu10 N32I 157.3(2) . .
N25I Cu10 N8J 162.7(3) . .
O22I Cu10 N8J 96.6(3) . .
N32I Cu10 N8J 99.9(3) . .
N25I Cu10 N1J 120.5(2) . .
O22I Cu10 N1J 98.9(2) . .
N32I Cu10 N1J 100.0(2) . .
N8J Cu10 N1J 76.7(2) . .
N8K Zn11 N25J 167.8(2) . .
N8K Zn11 O11K 75.0(2) . .
N25J Zn11 O11K 101.1(2) . .
N8K Zn11 O22J 116.4(2) . .
N25J Zn11 O22J 75.1(2) . .
O11K Zn11 O22J 94.6(2) . .
N8K Zn11 N1K 77.4(2) . .
N25J Zn11 N1K 106.8(2) . .
O11K Zn11 N1K 152.1(2) . .
O22J Zn11 N1K 93.8(2) . .
N8K Zn11 N32J 94.1(2) . .
N25J Zn11 N32J 74.4(2) . .
O11K Zn11 N32J 92.0(2) . .
O22J Zn11 N32J 149.5(2) . .
N1K Zn11 N32J 94.0(2) . .
N8L Zn12 N25K 171.2(3) . .
N8L Zn12 O22K 112.9(3) . .
N25K Zn12 O22K 75.1(2) . .
N8L Zn12 O11L 74.7(3) . .
N25K Zn12 O11L 101.3(3) . .
O22K Zn12 O11L 96.5(3) . .
N8L Zn12 N32K 95.6(3) . .
N25K Zn12 N32K 76.4(3) . .
O22K Zn12 N32K 151.5(3) . .
O11L Zn12 N32K 89.6(3) . .
N8L Zn12 N1L 76.6(3) . .
N25K Zn12 N1L 107.7(3) . .
O22K Zn12 N1L 91.2(3) . .
O11L Zn12 N1L 151.0(3) . .
N32K Zn12 N1L 96.9(3) . .
N8M Zn13 N25P 169.6(2) . .
N8M Zn13 O11M 75.3(2) . .
N25P Zn13 O11M 104.3(2) . .
N8M Zn13 O22P 115.2(2) . .
N25P Zn13 O22P 75.3(2) . .
O11M Zn13 O22P 96.6(2) . .
N8M Zn13 N1M 77.1(2) . .
N25P Zn13 N1M 103.7(2) . .
O11M Zn13 N1M 152.0(2) . .
O22P Zn13 N1M 90.8(2) . .
N8M Zn13 N32P 95.4(2) . .
N25P Zn13 N32P 74.2(3) . .
O11M Zn13 N32P 92.2(2) . .
O22P Zn13 N32P 149.4(2) . .
N1M Zn13 N32P 95.0(2) . .
N8N Zn14 N25M 174.2(3) . .
N8N Zn14 O22M 107.6(2) . .
N25M Zn14 O22M 75.1(2) . .
N8N Zn14 O11N 74.8(2) . .
N25M Zn14 O11N 110.1(2) . .
O22M Zn14 O11N 98.7(2) . .
N8N Zn14 N32M 101.1(3) . .
N25M Zn14 N32M 76.0(2) . .
O22M Zn14 N32M 151.2(2) . .
O11N Zn14 N32M 90.8(3) . .
N8N Zn14 N1N 75.6(3) . .
N25M Zn14 N1N 99.6(3) . .
O22M Zn14 N1N 89.4(3) . .
O11N Zn14 N1N 150.3(2) . .
N32M Zn14 N1N 95.6(3) . .
N25N Zn15 N8O 179.4(3) . .
N25N Zn15 O22N 75.5(3) . .
N8O Zn15 O22N 103.9(3) . .
N25N Zn15 O11O 104.5(2) . .
N8O Zn15 O11O 75.8(3) . .
O22N Zn15 O11O 94.0(3) . .
N25N Zn15 N32N 76.8(3) . .
N8O Zn15 N32N 103.7(3) . .
O22N Zn15 N32N 152.4(3) . .
O11O Zn15 N32N 93.6(3) . .
N25N Zn15 N1O 105.5(3) . .
N8O Zn15 N1O 74.1(3) . .
O22N Zn15 N1O 87.8(3) . .
O11O Zn15 N1O 149.4(3) . .
N32N Zn15 N1O 98.8(4) . .
N25O Cu16 O22O 78.4(3) . .
N25O Cu16 N32O 80.7(3) . .
O22O Cu16 N32O 158.7(3) . .
N25O Cu16 N1P 142.0(3) . .
O22O Cu16 N1P 99.2(3) . .
N32O Cu16 N1P 99.7(3) . .
N25O Cu16 N8P 140.8(3) . .
O22O Cu16 N8P 97.6(3) . .
N32O Cu16 N8P 96.1(3) . .
N1P Cu16 N8P 77.2(2) . .
N1A C2A C3A 120.7(11) . .
N1A C2A H2A 119.6 . .
C3A C2A H2A 119.6 . .
C2A C3A C4A 118.0(10) . .
C2A C3A H3A 121.0 . .
C4A C3A H3A 121.0 . .
C5A C4A C3A 119.1(11) . .
C5A C4A H4A 120.4 . .
C3A C4A H4A 120.4 . .
C4A C5A C6A 121.2(12) . .
C4A C5A H5A 119.4 . .
C6A C5A H5A 119.4 . .
N1A C6A C5A 121.0(9) . .
N1A C6A C7A 115.1(7) . .
C5A C6A C7A 123.9(9) . .
N8A C7A C6A 116.2(8) . .
N8A C7A H7A 121.9 . .
C6A C7A H7A 121.9 . .
O11A C10A N9A 124.7(7) . .
O11A C10A C12A 117.1(6) . .
N9A C10A C12A 118.2(6) . .
C13A C12A C17A 118.7(6) . .
C13A C12A C10A 124.8(6) . .
C17A C12A C10A 116.5(6) . .
C14A C13A C12A 120.1(6) . .
C14A C13A H13A 120.0 . .
C12A C13A H13A 120.0 . .
C13A C14A C15A 120.3(5) . .
C13A C14A S18A 120.7(5) . .
C15A C14A S18A 119.0(5) . .
C16A C15A C14A 121.4(6) . .
C16A C15A H15A 119.3 . .
C14A C15A H15A 119.3 . .
C15A C16A C17A 118.9(6) . .
C15A C16A C23A 123.0(6) . .
C17A C16A C23A 118.1(6) . .
C12A C17A C16A 120.7(6) . .
C12A C17A H17A 119.7 . .
C16A C17A H17A 119.7 . .
O22A C23A N24A 127.1(6) . .
O22A C23A C16A 117.4(6) . .
N24A C23A C16A 115.5(6) . .
N25A C26A C27A 115.6(6) . .
N25A C26A H26A 122.2 . .
C27A C26A H26A 122.2 . .
C28A C27A N32A 121.0(7) . .
C28A C27A C26A 125.8(7) . .
N32A C27A C26A 113.0(6) . .
C27A C28A C29A 120.2(8) . .
C27A C28A H28A 119.9 . .
C29A C28A H28A 119.9 . .
C28A C29A C30A 119.0(8) . .
C28A C29A H29A 120.5 . .
C30A C29A H29A 120.5 . .
C31A C30A C29A 117.6(8) . .
C31A C30A H30A 121.2 . .
C29A C30A H30A 121.2 . .
N32A C31A C30A 124.1(7) . .
N32A C31A H31A 117.9 . .
C30A C31A H31A 117.9 . .
C6A N1A C2A 119.7(8) . .
C6A N1A Zn1 112.4(6) . .
C2A N1A Zn1 127.7(7) . .
C7A N8A N9A 123.2(7) . .
C7A N8A Zn1 119.6(6) . .
N9A N8A Zn1 117.1(5) . .
C10A N9A N8A 108.9(6) . .
C23A N24A N25A 108.3(5) . .
C26A N25A N24A 123.5(6) . .
C26A N25A Cu2 118.9(5) . .
N24A N25A Cu2 117.6(4) . .
C31A N32A C27A 118.0(6) . .
C31A N32A Cu2 130.3(5) . .
C27A N32A Cu2 111.6(4) . .
C10A O11A Zn1 113.1(5) . .
S18A O19A Na7 113.8(3) . .
S18A O20A Na2 152.5(4) . .
S18A O20A Na6 97.2(3) . .
Na2 O20A Na6 109.0(2) . .
S18A O21A Na6 96.9(3) . .
C23A O22A Cu2 108.2(4) . .
O19A S18A O20A 114.1(3) . .
O19A S18A O21A 113.2(4) . .
O20A S18A O21A 110.9(4) . .
O19A S18A C14A 106.2(3) . .
O20A S18A C14A 106.2(3) . .
O21A S18A C14A 105.5(3) . .
N1B C2B C3B 122.7(7) . .
N1B C2B H2B 118.7 . .
C3B C2B H2B 118.7 . .
C4B C3B C2B 119.7(7) . .
C4B C3B H3B 120.1 . .
C2B C3B H3B 120.1 . .
C3B C4B C5B 119.8(7) . .
C3B C4B H4B 120.1 . .
C5B C4B H4B 120.1 . .
C4B C5B C6B 117.4(7) . .
C4B C5B H5B 121.3 . .
C6B C5B H5B 121.3 . .
N1B C6B C5B 122.6(7) . .
N1B C6B C7B 117.4(6) . .
C5B C6B C7B 120.0(6) . .
N8B C7B C6B 116.6(6) . .
N8B C7B H7B 121.7 . .
C6B C7B H7B 121.7 . .
O11B C10B N9B 121.7(6) . .
O11B C10B C12B 121.4(6) . .
N9B C10B C12B 116.9(6) . .
C13B C12B C17B 119.5(7) . .
C13B C12B C10B 117.8(6) . .
C17B C12B C10B 122.7(6) . .
C14B C13B C12B 118.6(7) . .
C14B C13B H13B 120.7 . .
C12B C13B H13B 120.7 . .
C15B C14B C13B 122.6(6) . .
C15B C14B S18B 118.3(6) . .
C13B C14B S18B 119.1(6) . .
C14B C15B C16B 119.7(7) . .
C14B C15B H15B 120.2 . .
C16B C15B H15B 120.2 . .
C15B C16B C17B 118.9(7) . .
C15B C16B C23B 122.3(7) . .
C17B C16B C23B 118.7(6) . .
C12B C17B C16B 120.6(6) . .
C12B C17B H17B 119.7 . .
C16B C17B H17B 119.7 . .
O22B C23B N24B 128.1(8) . .
O22B C23B C16B 116.7(7) . .
N24B C23B C16B 115.2(7) . .
N25B C26B C27B 118.6(11) . .
N25B C26B H26B 120.7 . .
C27B C26B H26B 120.7 . .
N32B C27B C28B 124.6(11) . .
N32B C27B C26B 115.4(10) . .
C28B C27B C26B 119.6(12) . .
C29B C28B C27B 116.4(14) . .
C29B C28B H28B 121.8 . .
C27B C28B H28B 121.8 . .
C30B C29B C28B 120.6(14) . .
C30B C29B H29B 119.7 . .
C28B C29B H29B 119.7 . .
C29B C30B C31B 118.3(14) . .
C29B C30B H30B 120.8 . .
C31B C30B H30B 120.8 . .
N32B C31B C30B 120.8(13) . .
N32B C31B H31B 119.6 . .
C30B C31B H31B 119.6 . .
C2B N1B C6B 117.8(6) . .
C2B N1B Cu2 130.5(5) . .
C6B N1B Cu2 111.6(5) . .
C7B N8B N9B 122.9(5) . .
C7B N8B Cu2 116.4(5) . .
N9B N8B Cu2 120.6(4) . .
C10B N9B N8B 126.7(6) . .
C10B N9B H9B 116.7 . .
N8B N9B H9B 116.7 . .
C23B N24B N25B 108.7(7) . .
C26B N25B N24B 122.3(9) . .
C26B N25B Zn3 119.8(8) . .
N24B N25B Zn3 117.6(5) . .
C27B N32B C31B 118.7(10) . .
C27B N32B Zn3 111.8(7) . .
C31B N32B Zn3 129.4(9) . .
S18B O19B Na9B 150.8(6) . 1_545
S18B O19B Na10 92.0(5) . 1_545
Na9B O19B Na10 87.7(4) 1_545 1_545
S18B O21B Na10 97.5(5) . 1_545
C23B O22B Zn3 110.0(5) . .
O19B S18B O20B 115.7(7) . .
O19B S18B O21B 113.1(6) . .
O20B S18B O21B 110.9(6) . .
O19B S18B C14B 106.0(4) . .
O20B S18B C14B 105.7(4) . .
O21B S18B C14B 104.4(4) . .
N1C C2C C3C 123.4(12) . .
N1C C2C H2C 118.3 . .
C3C C2C H2C 118.3 . .
C4C C3C C2C 117.0(14) . .
C4C C3C H3C 121.5 . .
C2C C3C H3C 121.5 . .
C5C C4C C3C 119.8(13) . .
C5C C4C H4C 120.1 . .
C3C C4C H4C 120.1 . .
C4C C5C C6C 120.4(12) . .
C4C C5C H5C 119.8 . .
C6C C5C H5C 119.8 . .
N1C C6C C5C 119.9(11) . .
N1C C6C C7C 117.5(10) . .
C5C C6C C7C 122.5(10) . .
N8C C7C C6C 113.5(9) . .
N8C C7C H7C 123.2 . .
C6C C7C H7C 123.2 . .
O11C C10C N9C 126.1(10) . .
O11C C10C C12C 117.0(8) . .
N9C C10C C12C 116.8(8) . .
C17C C12C C13C 117.4(10) . .
C17C C12C C10C 119.9(8) . .
C13C C12C C10C 122.7(8) . .
C14C C13C C12C 119.2(9) . .
C14C C13C H13C 120.4 . .
C12C C13C H13C 120.4 . .
C13C C14C C15C 124.6(7) . .
C13C C14C S18C 117.5(7) . .
C15C C14C S18C 117.9(8) . .
C14C C15C C16C 115.4(9) . .
C14C C15C H15C 122.3 . .
C16C C15C H15C 122.3 . .
C17C C16C C15C 120.1(9) . .
C17C C16C C23C 120.2(7) . .
C15C C16C C23C 119.5(9) . .
C16C C17C C12C 123.3(8) . .
C16C C17C H17C 118.4 . .
C12C C17C H17C 118.4 . .
O22C C23C N24C 126.4(9) . .
O22C C23C C16C 116.2(9) . .
N24C C23C C16C 117.4(8) . .
N25C C26C C27C 115.3(9) . .
N25C C26C H26C 122.3 . .
C27C C26C H26C 122.3 . .
N32C C27C C28C 123.4(11) . .
N32C C27C C26C 117.2(8) . .
C28C C27C C26C 119.4(10) . .
C27C C28C C29C 114.7(11) . .
C27C C28C H28C 122.6 . .
C29C C28C H28C 122.6 . .
C30C C29C C28C 120.7(11) . .
C30C C29C H29C 119.6 . .
C28C C29C H29C 119.6 . .
C29C C30C C31C 123.3(13) . .
C29C C30C H30C 118.4 . .
C31C C30C H30C 118.4 . .
N32C C31C C30C 117.4(11) . .
N32C C31C H31C 121.3 . .
C30C C31C H31C 121.3 . .
C2C N1C C6C 118.9(10) . .
C2C N1C Zn3 128.8(8) . .
C6C N1C Zn3 112.2(8) . .
C7C N8C N9C 120.4(8) . .
C7C N8C Zn3 120.1(7) . .
N9C N8C Zn3 119.5(6) . .
N8C N9C C10C 108.2(8) . .
C23C N24C N25C 108.6(7) . .
C26C N25C N24C 119.5(8) . .
C26C N25C Zn4 122.0(8) . .
N24C N25C Zn4 118.4(6) . .
C31C N32C C27C 120.4(8) . .
C31C N32C Zn4 128.6(6) . .
C27C N32C Zn4 110.1(6) . .
C10C O11C Zn3 110.5(6) . .
S18C O20C Na6 147.1(4) . .
C23C O22C Zn4 111.5(6) . .
O19C S18C O21C 113.4(6) . .
O19C S18C O20C 112.5(5) . .
O21C S18C O20C 112.5(5) . .
O19C S18C C14C 107.1(5) . .
O21C S18C C14C 105.6(5) . .
O20C S18C C14C 105.0(4) . .
N1D C2D C3D 122.9(8) . .
N1D C2D H2D 118.6 . .
C3D C2D H2D 118.6 . .
C2D C3D C4D 117.0(9) . .
C2D C3D H3D 121.5 . .
C4D C3D H3D 121.5 . .
C5D C4D C3D 119.7(8) . .
C5D C4D H4D 120.1 . .
C3D C4D H4D 120.1 . .
C4D C5D C6D 119.3(8) . .
C4D C5D H5D 120.3 . .
C6D C5D H5D 120.3 . .
N1D C6D C5D 119.9(8) . .
N1D C6D C7D 117.7(7) . .
C5D C6D C7D 122.4(8) . .
N8D C7D C6D 115.8(7) . .
N8D C7D H7D 122.1 . .
C6D C7D H7D 122.1 . .
O11D C10D N9D 125.0(7) . .
O11D C10D C12D 117.3(7) . .
N9D C10D C12D 117.6(7) . .
C13D C12D C17D 119.3(7) . .
C13D C12D C10D 124.3(7) . .
C17D C12D C10D 116.1(7) . .
C14D C13D C12D 118.4(7) . .
C14D C13D H13D 120.8 . .
C12D C13D H13D 120.8 . .
C13D C14D C15D 123.2(6) . .
C13D C14D S18D 117.5(6) . .
C15D C14D S18D 119.1(6) . .
C14D C15D C16D 119.0(7) . .
C14D C15D H15D 120.5 . .
C16D C15D H15D 120.5 . .
C15D C16D C17D 118.6(7) . .
C15D C16D C23D 123.9(7) . .
C17D C16D C23D 117.3(7) . .
C12D C17D C16D 121.4(7) . .
C12D C17D H17D 119.3 . .
C16D C17D H17D 119.3 . .
O22D C23D N24D 123.2(7) . .
O22D C23D C16D 117.5(7) . .
N24D C23D C16D 119.2(7) . .
N25D C26D C27D 117.6(8) . .
N25D C26D H26D 121.2 . .
C27D C26D H26D 121.2 . .
C28D C27D N32D 120.9(9) . .
C28D C27D C26D 123.5(9) . .
N32D C27D C26D 115.6(7) . .
C29D C28D C27D 119.9(12) . .
C29D C28D H28D 120.0 . .
C27D C28D H28D 120.0 . .
C28D C29D C30D 121.1(12) . .
C28D C29D H29D 119.4 . .
C30D C29D H29D 119.4 . .
C29D C30D C31D 115.6(11) . .
C29D C30D H30D 122.2 . .
C31D C30D H30D 122.2 . .
N32D C31D C30D 125.6(13) . .
N32D C31D H31D 117.2 . .
C30D C31D H31D 117.2 . .
C2D N1D C6D 121.1(7) . .
C2D N1D Zn4 128.2(5) . .
C6D N1D Zn4 110.4(5) . .
C7D N8D N9D 121.9(6) . .
C7D N8D Zn4 119.0(5) . .
N9D N8D Zn4 119.1(5) . .
C10D N9D N8D 107.6(6) . .
N25D N24D C23D 110.2(6) . .
C26D N25D N24D 119.2(7) . .
C26D N25D Zn1 120.3(6) . .
N24D N25D Zn1 120.4(5) . .
C31D N32D C27D 116.7(9) . .
C31D N32D Zn1 133.5(8) . .
C27D N32D Zn1 109.7(5) . .
C10D O11D Zn4 113.1(5) . .
S18D O20D Na9A 138.7(4) . 1_545
S18D O20D Na9B 124.5(5) . 1_545
C23D O22D Zn1 111.4(5) . .
O20D S18D O19D 113.4(4) . .
O20D S18D O21D 111.9(4) . .
O19D S18D O21D 111.1(4) . .
O20D S18D C14D 106.1(4) . .
O19D S18D C14D 107.9(4) . .
O21D S18D C14D 105.8(4) . .
N1E C2E C3E 122.9(7) . .
N1E C2E H2E 118.6 . .
C3E C2E H2E 118.6 . .
C2E C3E C4E 119.9(7) . .
C2E C3E H3E 120.1 . .
C4E C3E H3E 120.1 . .
C3E C4E C5E 117.7(8) . .
C3E C4E H4E 121.1 . .
C5E C4E H4E 121.1 . .
C6E C5E C4E 118.8(7) . .
C6E C5E H5E 120.6 . .
C4E C5E H5E 120.6 . .
N1E C6E C5E 122.3(7) . .
N1E C6E C7E 116.6(6) . .
C5E C6E C7E 121.1(6) . .
N8E C7E C6E 116.0(6) . .
N8E C7E H7E 122.0 . .
C6E C7E H7E 122.0 . .
O11E C10E N9E 125.9(7) . .
O11E C10E C12E 118.2(6) . .
N9E C10E C12E 115.9(6) . .
C17E C12E C13E 117.8(7) . .
C17E C12E C10E 119.6(6) . .
C13E C12E C10E 122.6(7) . .
C12E C13E C14E 119.6(7) . .
C12E C13E H13E 120.2 . .
C14E C13E H13E 120.2 . .
C15E C14E C13E 121.8(6) . .
C15E C14E S18E 120.7(5) . .
C13E C14E S18E 117.4(5) . .
C14E C15E C16E 118.5(7) . .
C14E C15E H15E 120.8 . .
C16E C15E H15E 120.8 . .
C17E C16E C15E 119.1(7) . .
C17E C16E C23E 118.5(6) . .
C15E C16E C23E 122.4(7) . .
C16E C17E C12E 123.2(6) . .
C16E C17E H17E 118.4 . .
C12E C17E H17E 118.4 . .
O22E C23E N24E 126.0(7) . .
O22E C23E C16E 116.7(6) . .
N24E C23E C16E 117.2(6) . .
N25E C26E C27E 114.8(8) . .
N25E C26E H26E 122.6 . .
C27E C26E H26E 122.6 . .
C28E C27E N32E 123.4(10) . .
C28E C27E C26E 121.6(10) . .
N32E C27E C26E 114.9(7) . .
C27E C28E C29E 119.1(13) . .
C27E C28E H28E 120.5 . .
C29E C28E H28E 120.5 . .
C28E C29E C30E 118.1(11) . .
C28E C29E H29E 120.9 . .
C30E C29E H29E 120.9 . .
C31E C30E C29E 116.7(12) . .
C31E C30E H30E 121.7 . .
C29E C30E H30E 121.7 . .
N32E C31E C30E 126.9(12) . .
N32E C31E H31E 116.5 . .
C30E C31E H31E 116.5 . .
C2E N1E C6E 118.2(6) . .
C2E N1E Zn5 129.8(5) . .
C6E N1E Zn5 112.0(5) . .
C7E N8E N9E 121.3(5) . .
C7E N8E Zn5 119.0(4) . .
N9E N8E Zn5 119.7(4) . .
C10E N9E N8E 107.5(6) . .
C23E N24E N25E 108.7(6) . .
C26E N25E N24E 121.7(7) . .
C26E N25E Zn6 120.2(6) . .
N24E N25E Zn6 117.7(5) . .
C31E N32E C27E 115.5(8) . .
C31E N32E Zn6 131.1(7) . .
C27E N32E Zn6 113.3(6) . .
C10E O11E Zn5 111.7(5) . .
S18E O20E Na8 133.5(5) . .
S18E O21E Na1 153.7(4) . .
C23E O22E Zn6 111.7(5) . .
O21E S18E O20E 113.4(4) . .
O21E S18E O19E 113.6(4) . .
O20E S18E O19E 113.1(5) . .
O21E S18E C14E 105.3(3) . .
O20E S18E C14E 105.2(4) . .
O19E S18E C14E 105.0(4) . .
N1F C2F C3F 122.2(11) . .
N1F C2F H2F 118.9 . .
C3F C2F H2F 118.9 . .
C4F C3F C2F 117.8(12) . .
C4F C3F H3F 121.1 . .
C2F C3F H3F 121.1 . .
C5F C4F C3F 119.9(12) . .
C5F C4F H4F 120.1 . .
C3F C4F H4F 120.1 . .
C4F C5F C6F 120.8(11) . .
C4F C5F H5F 119.6 . .
C6F C5F H5F 119.6 . .
C5F C6F N1F 121.2(10) . .
C5F C6F C7F 124.2(9) . .
N1F C6F C7F 114.6(9) . .
N8F C7F C6F 119.5(9) . .
N8F C7F H7F 120.3 . .
C6F C7F H7F 120.3 . .
O11F C10F N9F 126.6(8) . .
O11F C10F C12F 116.4(7) . .
N9F C10F C12F 117.0(7) . .
C17F C12F C13F 121.0(8) . .
C17F C12F C10F 117.3(6) . .
C13F C12F C10F 121.5(8) . .
C12F C13F C14F 117.6(8) . .
C12F C13F H13F 121.2 . .
C14F C13F H13F 121.2 . .
C15F C14F C13F 122.3(7) . .
C15F C14F S18F 119.0(6) . .
C13F C14F S18F 118.5(6) . .
C14F C15F C16F 118.6(8) . .
C14F C15F H15F 120.7 . .
C16F C15F H15F 120.7 . .
C17F C16F C15F 119.0(8) . .
C17F C16F C23F 120.0(7) . .
C15F C16F C23F 120.9(8) . .
C16F C17F C12F 121.5(7) . .
C16F C17F H17F 119.3 . .
C12F C17F H17F 119.3 . .
O22F C23F N24F 125.7(8) . .
O22F C23F C16F 116.0(7) . .
N24F C23F C16F 118.3(7) . .
N25F C26F C27F 118.3(8) . .
N25F C26F H26F 120.9 . .
C27F C26F H26F 120.9 . .
C28F C27F N32F 122.9(11) . .
C28F C27F C26F 122.7(10) . .
N32F C27F C26F 114.4(8) . .
C27F C28F C29F 118.5(11) . .
C27F C28F H28F 120.8 . .
C29F C28F H28F 120.8 . .
C30F C29F C28F 115.6(11) . .
C30F C29F H29F 122.2 . .
C28F C29F H29F 122.2 . .
C29F C30F C31F 124.1(13) . .
C29F C30F H30F 117.9 . .
C31F C30F H30F 117.9 . .
N32F C31F C30F 120.3(11) . .
N32F C31F H31F 119.9 . .
C30F C31F H31F 119.9 . .
C2F N1F C6F 118.1(9) . .
C2F N1F Zn6 130.5(7) . .
C6F N1F Zn6 111.3(6) . .
C7F N8F N9F 123.2(8) . .
C7F N8F Zn6 119.1(7) . .
N9F N8F Zn6 117.7(5) . .
C10F N9F N8F 109.9(6) . .
C23F N24F N25F 109.6(7) . .
C26F N25F N24F 124.2(7) . .
C26F N25F Zn7 118.2(7) . .
N24F N25F Zn7 117.5(5) . .
C31F N32F C27F 118.6(9) . .
C31F N32F Zn7 129.0(7) . .
C27F N32F Zn7 111.8(6) . .
C10F O11F Zn6 110.0(5) . .
S18F O19F Na4 122.2(4) . 1_545
S18F O19F Na11 88.3(4) . 1_545
Na4 O19F Na11 77.2(3) 1_545 1_545
S18F O20F Na12 104.5(5) . 1_545
S18F O20F Na5 140.5(4) . 1_545
Na12 O20F Na5 109.2(4) 1_545 1_545
S18F O21F Na11 99.4(5) . 1_545
S18F O21F Na12 88.2(5) . 1_545
Na11 O21F Na12 106.3(4) 1_545 1_545
C23F O22F Zn7 111.1(6) . .
O21F S18F O19F 113.5(5) . .
O21F S18F O20F 111.5(5) . .
O19F S18F O20F 112.5(4) . .
O21F S18F C14F 108.9(4) . .
O19F S18F C14F 104.6(4) . .
O20F S18F C14F 105.1(4) . .
N1G C2G C3G 123.0(12) . .
N1G C2G H2G 118.5 . .
C3G C2G H2G 118.5 . .
C4G C3G C2G 118.2(13) . .
C4G C3G H3G 120.9 . .
C2G C3G H3G 120.9 . .
C3G C4G C5G 118.4(11) . .
C3G C4G H4G 120.8 . .
C5G C4G H4G 120.8 . .
C4G C5G C6G 121.9(11) . .
C4G C5G H5G 119.1 . .
C6G C5G H5G 119.1 . .
N1G C6G C5G 119.9(10) . .
N1G C6G C7G 115.6(8) . .
C5G C6G C7G 124.3(10) . .
N8G C7G C6G 117.2(9) . .
N8G C7G H7G 121.4 . .
C6G C7G H7G 121.4 . .
O11G C10G N9G 124.0(8) . .
O11G C10G C12G 118.1(7) . .
N9G C10G C12G 117.9(7) . .
C17G C12G C13G 117.9(7) . .
C17G C12G C10G 116.8(7) . .
C13G C12G C10G 125.2(8) . .
C14G C13G C12G 119.4(7) . .
C14G C13G H13G 120.3 . .
C12G C13G H13G 120.3 . .
C13G C14G C15G 122.4(6) . .
C13G C14G S18G 121.5(6) . .
C15G C14G S18G 116.1(6) . .
C14G C15G C16G 118.3(7) . .
C14G C15G H15G 120.9 . .
C16G C15G H15G 120.9 . .
C17G C16G C15G 119.4(7) . .
C17G C16G C23G 119.6(6) . .
C15G C16G C23G 120.9(7) . .
C16G C17G C12G 122.5(6) . .
C16G C17G H17G 118.7 . .
C12G C17G H17G 118.7 . .
O22G C23G N24G 123.7(7) . .
O22G C23G C16G 119.2(6) . .
N24G C23G C16G 117.1(6) . .
N25G C26G C27G 115.3(6) . .
N25G C26G H26G 122.3 . .
C27G C26G H26G 122.3 . .
C28G C27G N32G 120.9(7) . .
C28G C27G C26G 125.9(6) . .
N32G C27G C26G 113.2(6) . .
C29G C28G C27G 119.9(7) . .
C29G C28G H28G 120.0 . .
C27G C28G H28G 120.0 . .
C28G C29G C30G 121.1(8) . .
C28G C29G H29G 119.5 . .
C30G C29G H29G 119.5 . .
C29G C30G C31G 115.1(8) . .
C29G C30G H30G 122.4 . .
C31G C30G H30G 122.4 . .
N32G C31G C30G 123.9(8) . .
N32G C31G H31G 118.0 . .
C30G C31G H31G 118.0 . .
C2G N1G C6G 118.2(9) . .
C2G N1G Zn7 128.9(7) . .
C6G N1G Zn7 111.5(6) . .
C7G N8G N9G 120.9(8) . .
C7G N8G Zn7 119.6(7) . .
N9G N8G Zn7 119.4(5) . .
N8G N9G C10G 108.7(7) . .
C23G N24G N25G 109.0(5) . .
C26G N25G N24G 123.7(5) . .
C26G N25G Cu8 118.7(5) . .
N24G N25G Cu8 117.6(5) . .
C31G N32G C27G 118.9(7) . .
C31G N32G Cu8 129.8(5) . .
C27G N32G Cu8 111.3(5) . .
C10G O11G Zn7 113.1(5) . .
S18G O19G Na1 132.8(3) . .
S18G O20G Na8 117.4(4) . .
S18G O21G Na3 137.8(4) . .
C23G O22G Cu8 110.2(5) . .
O21G S18G O20G 111.4(5) . .
O21G S18G O19G 115.9(4) . .
O20G S18G O19G 112.1(4) . .
O21G S18G C14G 104.9(4) . .
O20G S18G C14G 107.0(4) . .
O19G S18G C14G 104.7(3) . .
N1H C2H C3H 123.6(8) . .
N1H C2H H2H 118.2 . .
C3H C2H H2H 118.2 . .
C2H C3H C4H 119.4(8) . .
C2H C3H H3H 120.3 . .
C4H C3H H3H 120.3 . .
C5H C4H C3H 117.5(8) . .
C5H C4H H4H 121.3 . .
C3H C4H H4H 121.3 . .
C4H C5H C6H 118.5(8) . .
C4H C5H H5H 120.8 . .
C6H C5H H5H 120.8 . .
N1H C6H C5H 122.5(7) . .
N1H C6H C7H 117.3(6) . .
C5H C6H C7H 120.1(7) . .
N8H C7H C6H 117.0(6) . .
N8H C7H H7H 121.5 . .
C6H C7H H7H 121.5 . .
O11H C10H N9H 120.8(6) . .
O11H C10H C12H 123.0(6) . .
N9H C10H C12H 116.2(5) . .
C17H C12H C13H 118.3(6) . .
C17H C12H C10H 125.7(5) . .
C13H C12H C10H 116.0(5) . .
C14H C13H C12H 119.8(6) . .
C14H C13H H13H 120.1 . .
C12H C13H H13H 120.1 . .
C15H C14H C13H 121.4(5) . .
C15H C14H S18H 121.0(5) . .
C13H C14H S18H 117.6(5) . .
C14H C15H C16H 119.8(6) . .
C14H C15H H15H 120.1 . .
C16H C15H H15H 120.1 . .
C17H C16H C15H 119.2(6) . .
C17H C16H C23H 117.8(5) . .
C15H C16H C23H 122.8(6) . .
C16H C17H C12H 121.4(6) . .
C16H C17H H17H 119.3 . .
C12H C17H H17H 119.3 . .
O22H C23H N24H 124.6(6) . .
O22H C23H C16H 117.2(6) . .
N24H C23H C16H 118.1(5) . .
N25H C26H C27H 116.3(7) . .
N25H C26H H26H 121.8 . .
C27H C26H H26H 121.8 . .
N32H C27H C28H 122.1(9) . .
N32H C27H C26H 116.3(7) . .
C28H C27H C26H 121.6(9) . .
C27H C28H C29H 116.6(11) . .
C27H C28H H28H 121.7 . .
C29H C28H H28H 121.7 . .
C30H C29H C28H 120.2(11) . .
C30H C29H H29H 119.9 . .
C28H C29H H29H 119.9 . .
C29H C30H C31H 120.5(12) . .
C29H C30H H30H 119.7 . .
C31H C30H H30H 119.7 . .
N32H C31H C30H 121.9(12) . .
N32H C31H H31H 119.0 . .
C30H C31H H31H 119.0 . .
C2H N1H C6H 118.6(7) . .
C2H N1H Cu8 130.9(6) . .
C6H N1H Cu8 110.4(5) . .
C7H N8H N9H 123.7(6) . .
C7H N8H Cu8 117.4(5) . .
N9H N8H Cu8 118.9(4) . .
C10H N9H N8H 126.2(5) . .
C10H N9H H9H 116.9 . .
N8H N9H H9H 116.9 . .
C23H N24H N25H 109.8(5) . .
C26H N25H N24H 120.8(6) . .
C26H N25H Zn5 120.4(5) . .
N24H N25H Zn5 118.7(4) . .
C31H N32H C27H 118.4(8) . .
C31H N32H Zn5 129.3(7) . .
C27H N32H Zn5 111.4(5) . .
S18H O19H Na4 147.3(3) . 1_545
S18H O19H Na11 128.9(4) . 1_545
Na4 O19H Na11 80.5(2) 1_545 1_545
C23H O22H Zn5 112.3(4) . .
O20H S18H O21H 112.9(4) . .
O20H S18H O19H 113.5(4) . .
O21H S18H O19H 113.0(4) . .
O20H S18H C14H 105.7(3) . .
O21H S18H C14H 104.3(3) . .
O19H S18H C14H 106.4(3) . .
N1I C2I C3I 118.4(13) . .
N1I C2I H2I 120.8 . .
C3I C2I H2I 120.8 . .
C4I C3I C2I 120.7(12) . .
C4I C3I H3I 119.6 . .
C2I C3I H3I 119.6 . .
C5I C4I C3I 117.8(13) . .
C5I C4I H4I 121.1 . .
C3I C4I H4I 121.1 . .
C4I C5I C6I 121.0(13) . .
C4I C5I H5I 119.5 . .
C6I C5I H5I 119.5 . .
N1I C6I C5I 122.2(10) . .
N1I C6I C7I 114.2(9) . .
C5I C6I C7I 123.5(10) . .
N8I C7I C6I 118.6(9) . .
N8I C7I H7I 120.7 . .
C6I C7I H7I 120.7 . .
O11I C10I N9I 125.9(6) . .
O11I C10I C12I 117.1(6) . .
N9I C10I C12I 116.9(6) . .
C13I C12I C17I 119.0(6) . .
C13I C12I C10I 124.8(6) . .
C17I C12I C10I 116.1(6) . .
C12I C13I C14I 118.4(6) . .
C12I C13I H13I 120.8 . .
C14I C13I H13I 120.8 . .
C15I C14I C13I 121.6(5) . .
C15I C14I S18I 119.2(5) . .
C13I C14I S18I 118.9(5) . .
C14I C15I C16I 119.4(6) . .
C14I C15I H15I 120.3 . .
C16I C15I H15I 120.3 . .
C17I C16I C15I 119.3(7) . .
C17I C16I C23I 118.7(6) . .
C15I C16I C23I 121.9(6) . .
C16I C17I C12I 122.3(6) . .
C16I C17I H17I 118.8 . .
C12I C17I H17I 118.8 . .
O22I C23I N24I 124.9(6) . .
O22I C23I C16I 115.6(6) . .
N24I C23I C16I 119.4(6) . .
N25I C26I C27I 116.4(6) . .
N25I C26I H26I 121.8 . .
C27I C26I H26I 121.8 . .
C28I C27I N32I 123.2(6) . .
C28I C27I C26I 124.0(6) . .
N32I C27I C26I 112.7(6) . .
C27I C28I C29I 117.9(7) . .
C27I C28I H28I 121.1 . .
C29I C28I H28I 121.1 . .
C30I C29I C28I 119.3(8) . .
C30I C29I H29I 120.3 . .
C28I C29I H29I 120.3 . .
C29I C30I C31I 120.9(8) . .
C29I C30I H30I 119.6 . .
C31I C30I H30I 119.6 . .
N32I C31I C30I 120.9(7) . .
N32I C31I H31I 119.5 . .
C30I C31I H31I 119.5 . .
C6I N1I C2I 119.5(9) . .
C6I N1I Zn9 112.3(6) . .
C2I N1I Zn9 127.4(8) . .
C7I N8I N9I 121.2(7) . .
C7I N8I Zn9 119.5(6) . .
N9I N8I Zn9 119.3(5) . .
C10I N9I N8I 108.9(6) . .
C23I N24I N25I 108.4(5) . .
C26I N25I N24I 125.8(6) . .
C26I N25I Cu10 117.6(5) . .
N24I N25I Cu10 116.7(4) . .
C31I N32I C27I 117.7(6) . .
C31I N32I Cu10 129.6(5) . .
C27I N32I Cu10 112.7(4) . .
C10I O11I Zn9 110.3(5) . .
S18I O19I Na8 126.7(4) . .
S18I O20I Na1 154.1(5) . .
S18I O20I Na3 87.4(3) . .
Na1 O20I Na3 113.6(2) . .
S18I O21I Na3 108.8(3) . .
C23I O22I Cu10 110.5(5) . .
O19I S18I O21I 112.6(4) . .
O19I S18I O20I 113.8(4) . .
O21I S18I O20I 110.8(4) . .
O19I S18I C14I 108.0(3) . .
O21I S18I C14I 105.2(3) . .
O20I S18I C14I 105.8(3) . .
N1J C2J C3J 125.3(7) . .
N1J C2J H2J 117.3 . .
C3J C2J H2J 117.3 . .
C2J C3J C4J 117.3(8) . .
C2J C3J H3J 121.3 . .
C4J C3J H3J 121.3 . .
C5J C4J C3J 118.4(7) . .
C5J C4J H4J 120.8 . .
C3J C4J H4J 120.8 . .
C4J C5J C6J 120.0(6) . .
C4J C5J H5J 120.0 . .
C6J C5J H5J 120.0 . .
C5J C6J N1J 122.2(7) . .
C5J C6J C7J 121.4(6) . .
N1J C6J C7J 116.4(6) . .
N8J C7J C6J 117.7(6) . .
N8J C7J H7J 121.1 . .
C6J C7J H7J 121.1 . .
O11J C10J N9J 120.4(7) . .
O11J C10J C12J 122.0(6) . .
N9J C10J C12J 117.6(6) . .
C13J C12J C17J 118.5(7) . .
C13J C12J C10J 118.3(6) . .
C17J C12J C10J 123.2(6) . .
C14J C13J C12J 120.2(7) . .
C14J C13J H13J 119.9 . .
C12J C13J H13J 119.9 . .
C13J C14J C15J 122.3(6) . .
C13J C14J S18J 120.0(5) . .
C15J C14J S18J 117.7(6) . .
C14J C15J C16J 118.1(7) . .
C14J C15J H15J 120.9 . .
C16J C15J H15J 120.9 . .
C17J C16J C15J 120.0(6) . .
C17J C16J C23J 117.8(6) . .
C15J C16J C23J 122.1(7) . .
C16J C17J C12J 120.9(6) . .
C16J C17J H17J 119.5 . .
C12J C17J H17J 119.5 . .
O22J C23J N24J 126.7(6) . .
O22J C23J C16J 116.5(6) . .
N24J C23J C16J 116.7(6) . .
N25J C26J C27J 117.8(7) . .
N25J C26J H26J 121.1 . .
C27J C26J H26J 121.1 . .
N32J C27J C28J 120.5(7) . .
N32J C27J C26J 116.3(7) . .
C28J C27J C26J 123.1(7) . .
C27J C28J C29J 120.3(8) . .
C27J C28J H28J 119.8 . .
C29J C28J H28J 119.8 . .
C28J C29J C30J 118.9(8) . .
C28J C29J H29J 120.6 . .
C30J C29J H29J 120.6 . .
C31J C30J C29J 116.6(8) . .
C31J C30J H30J 121.7 . .
C29J C30J H30J 121.7 . .
N32J C31J C30J 124.4(8) . .
N32J C31J H31J 117.8 . .
C30J C31J H31J 117.8 . .
C2J N1J C6J 116.8(6) . .
C2J N1J Cu10 131.3(4) . .
C6J N1J Cu10 111.9(4) . .
C7J N8J N9J 123.0(6) . .
C7J N8J Cu10 117.3(5) . .
N9J N8J Cu10 119.7(4) . .
N8J N9J C10J 127.1(6) . .
N8J N9J H9J 116.4 . .
C10J N9J H9J 116.4 . .
C23J N24J N25J 109.0(6) . .
C26J N25J N24J 120.6(6) . .
C26J N25J Zn11 121.2(5) . .
N24J N25J Zn11 118.0(5) . .
C31J N32J C27J 119.2(7) . .
C31J N32J Zn11 130.4(5) . .
C27J N32J Zn11 110.2(5) . .
S18J O19J Na10 166.9(6) . .
S18J O19J Na9B 97.9(5) . .
Na10 O19J Na9B 91.7(4) . .
S18J O21J Na9A 122.2(5) . .
S18J O21J Na9B 97.5(5) . .
C23J O22J Zn11 111.0(4) . .
O20J S18J O19J 116.8(5) . .
O20J S18J O21J 112.2(6) . .
O19J S18J O21J 109.1(5) . .
O20J S18J C14J 106.1(4) . .
O19J S18J C14J 106.9(4) . .
O21J S18J C14J 104.9(4) . .
N1K C2K C3K 122.5(8) . .
N1K C2K H2K 118.8 . .
C3K C2K H2K 118.8 . .
C4K C3K C2K 117.9(9) . .
C4K C3K H3K 121.1 . .
C2K C3K H3K 121.1 . .
C5K C4K C3K 119.8(8) . .
C5K C4K H4K 120.1 . .
C3K C4K H4K 120.1 . .
C6K C5K C4K 119.2(8) . .
C6K C5K H5K 120.4 . .
C4K C5K H5K 120.4 . .
N1K C6K C5K 121.6(7) . .
N1K C6K C7K 114.9(6) . .
C5K C6K C7K 123.5(7) . .
N8K C7K C6K 115.4(6) . .
N8K C7K H7K 122.3 . .
C6K C7K H7K 122.3 . .
O11K C10K N9K 126.4(7) . .
O11K C10K C12K 115.7(6) . .
N9K C10K C12K 117.9(6) . .
C17K C12K C13K 117.7(7) . .
C17K C12K C10K 118.4(6) . .
C13K C12K C10K 123.8(7) . .
C14K C13K C12K 119.2(7) . .
C14K C13K H13K 120.4 . .
C12K C13K H13K 120.4 . .
C13K C14K C15K 122.8(6) . .
C13K C14K S18K 120.4(6) . .
C15K C14K S18K 116.7(6) . .
C14K C15K C16K 119.1(7) . .
C14K C15K H15K 120.5 . .
C16K C15K H15K 120.5 . .
C17K C16K C15K 117.8(7) . .
C17K C16K C23K 117.8(6) . .
C15K C16K C23K 124.3(7) . .
C12K C17K C16K 123.4(6) . .
C12K C17K H17K 118.3 . .
C16K C17K H17K 118.3 . .
O22K C23K N24K 124.9(7) . .
O22K C23K C16K 117.1(7) . .
N24K C23K C16K 118.0(7) . .
N25K C26K C27K 117.8(8) . .
N25K C26K H26K 121.1 . .
C27K C26K H26K 121.1 . .
N32K C27K C28K 122.3(8) . .
N32K C27K C26K 115.2(7) . .
C28K C27K C26K 122.5(8) . .
C27K C28K C29K 119.3(9) . .
C27K C28K H28K 120.4 . .
C29K C28K H28K 120.4 . .
C30K C29K C28K 118.9(9) . .
C30K C29K H29K 120.6 . .
C28K C29K H29K 120.6 . .
C31K C30K C29K 118.3(9) . .
C31K C30K H30K 120.8 . .
C29K C30K H30K 120.8 . .
N32K C31K C30K 123.6(10) . .
N32K C31K H31K 118.2 . .
C30K C31K H31K 118.2 . .
C2K N1K C6K 119.1(7) . .
C2K N1K Zn11 127.8(5) . .
C6K N1K Zn11 113.0(5) . .
C7K N8K N9K 120.6(6) . .
C7K N8K Zn11 119.2(5) . .
N9K N8K Zn11 120.1(4) . .
C10K N9K N8K 106.9(6) . .
C23K N24K N25K 108.5(6) . .
C26K N25K N24K 122.4(7) . .
C26K N25K Zn12 118.7(6) . .
N24K N25K Zn12 118.8(5) . .
C31K N32K C27K 117.6(7) . .
C31K N32K Zn12 131.2(6) . .
C27K N32K Zn12 111.2(5) . .
C10K O11K Zn11 111.2(5) . .
S18K O21K Na3 148.8(4) . .
C23K O22K Zn12 112.6(5) . .
O19K S18K O20K 112.1(7) . .
O19K S18K O21K 113.5(6) . .
O20K S18K O21K 112.8(6) . .
O19K S18K C14K 104.9(5) . .
O20K S18K C14K 105.5(5) . .
O21K S18K C14K 107.2(4) . .
N1L C2L C3L 121.8(12) . .
N1L C2L H2L 119.1 . .
C3L C2L H2L 119.1 . .
C4L C3L C2L 118.8(12) . .
C4L C3L H3L 120.6 . .
C2L C3L H3L 120.6 . .
C3L C4L C5L 118.8(10) . .
C3L C4L H4L 120.6 . .
C5L C4L H4L 120.6 . .
C6L C5L C4L 118.3(12) . .
C6L C5L H5L 120.8 . .
C4L C5L H5L 120.8 . .
N1L C6L C5L 121.9(11) . .
N1L C6L C7L 115.5(9) . .
C5L C6L C7L 122.6(11) . .
N8L C7L C6L 117.7(10) . .
N8L C7L H7L 121.1 . .
C6L C7L H7L 121.1 . .
O11L C10L N9L 127.4(8) . .
O11L C10L C12L 117.0(8) . .
N9L C10L C12L 115.6(7) . .
C17L C12L C13L 118.0(8) . .
C17L C12L C10L 117.0(7) . .
C13L C12L C10L 124.7(9) . .
C14L C13L C12L 119.7(10) . .
C14L C13L H13L 120.1 . .
C12L C13L H13L 120.1 . .
C13L C14L C15L 123.4(8) . .
C13L C14L S18L 119.9(8) . .
C15L C14L S18L 116.7(7) . .
C16L C15L C14L 117.5(9) . .
C16L C15L H15L 121.3 . .
C14L C15L H15L 121.3 . .
C15L C16L C17L 118.6(9) . .
C15L C16L C23L 123.0(9) . .
C17L C16L C23L 118.3(8) . .
C12L C17L C16L 122.8(8) . .
C12L C17L H17L 118.6 . .
C16L C17L H17L 118.6 . .
O22L C23L N24L 126.4(9) . .
O22L C23L C16L 116.3(8) . .
N24L C23L C16L 117.2(8) . .
N25L C26L C27L 114.6(8) . .
N25L C26L H26L 122.7 . .
C27L C26L H26L 122.7 . .
N32L C27L C28L 122.9(10) . .
N32L C27L C26L 115.4(9) . .
C28L C27L C26L 121.7(9) . .
C29L C28L C27L 118.2(11) . .
C29L C28L H28L 120.9 . .
C27L C28L H28L 120.9 . .
C28L C29L C30L 117.9(12) . .
C28L C29L H29L 121.1 . .
C30L C29L H29L 121.1 . .
C31L C30L C29L 120.0(12) . .
C31L C30L H30L 120.0 . .
C29L C30L H30L 120.0 . .
N32L C31L C30L 122.9(11) . .
N32L C31L H31L 118.5 . .
C30L C31L H31L 118.5 . .
C2L N1L C6L 119.3(9) . .
C2L N1L Zn12 128.7(8) . .
C6L N1L Zn12 111.5(6) . .
C7L N8L N9L 122.1(9) . .
C7L N8L Zn12 118.7(7) . .
N9L N8L Zn12 119.1(6) . .
C10L N9L N8L 108.0(7) . .
C23L N24L N25L 107.4(7) . .
C26L N25L N24L 121.4(8) . .
C26L N25L Zn9 120.4(7) . .
N24L N25L Zn9 118.2(6) . .
C31L N32L C27L 117.9(9) . .
C31L N32L Zn9 129.3(7) . .
C27L N32L Zn9 112.6(7) . .
C10L O11L Zn12 110.5(6) . .
S18L O19L Na10 128.8(8) . .
C23L O22L Zn9 111.4(6) . .
O20L S18L O21L 121.5(10) . .
O20L S18L O19L 104.5(9) . .
O21L S18L O19L 109.0(9) . .
O20L S18L C14L 109.2(6) . .
O21L S18L C14L 106.9(6) . .
O19L S18L C14L 104.5(7) . .
N1M C2M C3M 123.9(8) . .
N1M C2M H2M 118.1 . .
C3M C2M H2M 118.1 . .
C2M C3M C4M 118.0(8) . .
C2M C3M H3M 121.0 . .
C4M C3M H3M 121.0 . .
C3M C4M C5M 119.5(8) . .
C3M C4M H4M 120.3 . .
C5M C4M H4M 120.3 . .
C6M C5M C4M 118.7(8) . .
C6M C5M H5M 120.7 . .
C4M C5M H5M 120.7 . .
N1M C6M C5M 121.5(7) . .
N1M C6M C7M 115.6(6) . .
C5M C6M C7M 122.8(7) . .
N8M C7M C6M 116.1(6) . .
N8M C7M H7M 122.0 . .
C6M C7M H7M 122.0 . .
O11M C10M N9M 125.5(6) . .
O11M C10M C12M 117.2(6) . .
N9M C10M C12M 117.2(6) . .
C13M C12M C17M 117.6(6) . .
C13M C12M C10M 123.7(6) . .
C17M C12M C10M 118.7(6) . .
C14M C13M C12M 120.7(6) . .
C14M C13M H13M 119.6 . .
C12M C13M H13M 119.6 . .
C13M C14M C15M 120.8(6) . .
C13M C14M S18M 118.4(5) . .
C15M C14M S18M 120.7(5) . .
C16M C15M C14M 119.6(6) . .
C16M C15M H15M 120.2 . .
C14M C15M H15M 120.2 . .
C15M C16M C17M 119.3(6) . .
C15M C16M C23M 124.4(6) . .
C17M C16M C23M 116.3(6) . .
C16M C17M C12M 122.0(6) . .
C16M C17M H17M 119.0 . .
C12M C17M H17M 119.0 . .
O22M C23M N24M 126.5(7) . .
O22M C23M C16M 117.9(6) . .
N24M C23M C16M 115.5(6) . .
N25M C26M C27M 114.7(7) . .
N25M C26M H26M 122.7 . .
C27M C26M H26M 122.7 . .
N32M C27M C28M 120.7(8) . .
N32M C27M C26M 117.6(8) . .
C28M C27M C26M 121.6(8) . .
C29M C28M C27M 118.0(10) . .
C29M C28M H28M 121.0 . .
C27M C28M H28M 121.0 . .
C30M C29M C28M 122.3(10) . .
C30M C29M H29M 118.8 . .
C28M C29M H29M 118.8 . .
C29M C30M C31M 117.9(10) . .
C29M C30M H30M 121.0 . .
C31M C30M H30M 121.0 . .
N32M C31M C30M 119.5(9) . .
N32M C31M H31M 120.2 . .
C30M C31M H31M 120.2 . .
C2M N1M C6M 118.4(7) . .
C2M N1M Zn13 129.5(5) . .
C6M N1M Zn13 112.1(5) . .
C7M N8M N9M 121.6(6) . .
C7M N8M Zn13 119.1(5) . .
N9M N8M Zn13 119.3(4) . .
C10M N9M N8M 108.3(5) . .
C23M N24M N25M 107.5(6) . .
C26M N25M N24M 122.3(6) . .
C26M N25M Zn14 119.7(5) . .
N24M N25M Zn14 117.9(5) . .
C27M N32M C31M 121.4(8) . .
C27M N32M Zn14 111.9(5) . .
C31M N32M Zn14 126.5(6) . .
C10M O11M Zn13 111.3(4) . .
S18M O20M Na7 119.5(4) . .
S18M O21M Na2 154.6(3) . .
C23M O22M Zn14 112.5(5) . .
O21M S18M O20M 113.0(4) . .
O21M S18M O19M 112.3(4) . .
O20M S18M O19M 112.4(5) . .
O21M S18M C14M 106.0(3) . .
O20M S18M C14M 106.0(3) . .
O19M S18M C14M 106.5(4) . .
N1N C2N C3N 120.6(10) . .
N1N C2N H2N 119.7 . .
C3N C2N H2N 119.7 . .
C4N C3N C2N 121.4(11) . .
C4N C3N H3N 119.3 . .
C2N C3N H3N 119.3 . .
C3N C4N C5N 118.7(10) . .
C3N C4N H4N 120.6 . .
C5N C4N H4N 120.6 . .
C6N C5N C4N 118.8(10) . .
C6N C5N H5N 120.6 . .
C4N C5N H5N 120.6 . .
N1N C6N C5N 120.6(8) . .
N1N C6N C7N 116.5(8) . .
C5N C6N C7N 122.9(9) . .
N8N C7N C6N 118.2(8) . .
N8N C7N H7N 120.9 . .
C6N C7N H7N 120.9 . .
O11N C10N N9N 126.0(7) . .
O11N C10N C12N 117.2(7) . .
N9N C10N C12N 116.6(6) . .
C17N C12N C13N 119.2(7) . .
C17N C12N C10N 117.9(6) . .
C13N C12N C10N 122.8(7) . .
C14N C13N C12N 119.4(7) . .
C14N C13N H13N 120.3 . .
C12N C13N H13N 120.3 . .
C13N C14N C15N 122.5(6) . .
C13N C14N S18N 118.0(6) . .
C15N C14N S18N 119.2(5) . .
C14N C15N C16N 119.7(7) . .
C14N C15N H15N 120.1 . .
C16N C15N H15N 120.1 . .
C17N C16N C15N 116.6(7) . .
C17N C16N C23N 118.1(6) . .
C15N C16N C23N 125.1(7) . .
C12N C17N C16N 122.6(7) . .
C12N C17N H17N 118.7 . .
C16N C17N H17N 118.7 . .
O22N C23N N24N 123.9(8) . .
O22N C23N C16N 118.1(7) . .
N24N C23N C16N 117.8(6) . .
N25N C26N C27N 118.0(8) . .
N25N C26N H26N 121.0 . .
C27N C26N H26N 121.0 . .
C28N C27N N32N 120.9(10) . .
C28N C27N C26N 125.4(10) . .
N32N C27N C26N 113.7(9) . .
C27N C28N C29N 123.4(14) . .
C27N C28N H28N 118.3 . .
C29N C28N H28N 118.3 . .
C28N C29N C30N 116.7(14) . .
C28N C29N H29N 121.7 . .
C30N C29N H29N 121.7 . .
C31N C30N C29N 115.5(13) . .
C31N C30N H30N 122.2 . .
C29N C30N H30N 122.2 . .
N32N C31N C30N 126.5(14) . .
N32N C31N H31N 116.7 . .
C30N C31N H31N 116.7 . .
C6N N1N C2N 119.8(8) . .
C6N N1N Zn14 110.4(6) . .
C2N N1N Zn14 129.6(7) . .
C7N N8N N9N 122.1(7) . .
C7N N8N Zn14 119.3(6) . .
N9N N8N Zn14 118.7(5) . .
C10N N9N N8N 108.8(6) . .
C23N N24N N25N 108.4(6) . .
C26N N25N N24N 122.2(7) . .
C26N N25N Zn15 118.9(6) . .
N24N N25N Zn15 118.7(5) . .
C31N N32N C27N 116.6(11) . .
C31N N32N Zn15 130.4(9) . .
C27N N32N Zn15 112.6(7) . .
C10N O11N Zn14 111.7(5) . .
S18N O19N Na12 122.8(5) . .
S18N O20N Na5 130.5(4) . .
S18N O20N Na4 92.7(3) . .
Na5 O20N Na4 92.69(19) . .
S18N O21N Na11 154.4(5) . .
S18N O21N Na4 99.3(3) . .
Na11 O21N Na4 84.2(3) . .
C23N O22N Zn15 113.1(5) . .
O20N S18N O21N 111.8(4) . .
O20N S18N O19N 115.1(4) . .
O21N S18N O19N 110.7(4) . .
O20N S18N C14N 105.6(4) . .
O21N S18N C14N 107.1(4) . .
O19N S18N C14N 106.0(3) . .
N1O C2O C3O 122.2(14) . .
N1O C2O H2O 118.9 . .
C3O C2O H2O 118.9 . .
C4O C3O C2O 118.0(15) . .
C4O C3O H3O 121.0 . .
C2O C3O H3O 121.0 . .
C3O C4O C5O 120.2(17) . .
C3O C4O H4O 119.9 . .
C5O C4O H4O 119.9 . .
C4O C5O C6O 120.0(15) . .
C4O C5O H5O 120.0 . .
C6O C5O H5O 120.0 . .
N1O C6O C5O 123.0(11) . .
N1O C6O C7O 115.0(10) . .
C5O C6O C7O 121.9(11) . .
N8O C7O C6O 116.0(10) . .
N8O C7O H7O 122.0 . .
C6O C7O H7O 122.0 . .
O11O C10O N9O 126.6(8) . .
O11O C10O C12O 115.7(8) . .
N9O C10O C12O 117.6(7) . .
C17O C12O C13O 120.0(7) . .
C17O C12O C10O 117.9(6) . .
C13O C12O C10O 122.1(8) . .
C14O C13O C12O 116.7(8) . .
C14O C13O H13O 121.7 . .
C12O C13O H13O 121.7 . .
C13O C14O C15O 123.6(6) . .
C13O C14O S18O 119.2(6) . .
C15O C14O S18O 117.2(6) . .
C14O C15O C16O 118.5(8) . .
C14O C15O H15O 120.8 . .
C16O C15O H15O 120.8 . .
C17O C16O C15O 118.5(8) . .
C17O C16O C23O 120.7(6) . .
C15O C16O C23O 120.7(8) . .
C16O C17O C12O 122.6(6) . .
C16O C17O H17O 118.7 . .
C12O C17O H17O 118.7 . .
O22O C23O N24O 122.7(8) . .
O22O C23O C16O 119.4(7) . .
N24O C23O C16O 117.9(6) . .
N25O C26O C27O 114.3(6) . .
N25O C26O H26O 122.9 . .
C27O C26O H26O 122.9 . .
C28O C27O N32O 122.0(8) . .
C28O C27O C26O 124.9(7) . .
N32O C27O C26O 113.0(7) . .
C27O C28O C29O 117.8(9) . .
C27O C28O H28O 121.1 . .
C29O C28O H28O 121.1 . .
C30O C29O C28O 119.2(10) . .
C30O C29O H29O 120.4 . .
C28O C29O H29O 120.4 . .
C31O C30O C29O 118.0(12) . .
C31O C30O H30O 121.0 . .
C29O C30O H30O 121.0 . .
N32O C31O C30O 124.0(11) . .
N32O C31O H31O 118.0 . .
C30O C31O H31O 118.0 . .
C6O N1O C2O 116.6(12) . .
C6O N1O Zn15 113.2(7) . .
C2O N1O Zn15 129.5(9) . .
C7O N8O N9O 122.1(8) . .
C7O N8O Zn15 121.2(7) . .
N9O N8O Zn15 116.5(6) . .
C10O N9O N8O 110.2(7) . .
C23O N24O N25O 108.8(6) . .
C26O N25O N24O 121.6(6) . .
C26O N25O Cu16 119.5(6) . .
N24O N25O Cu16 118.7(5) . .
C31O N32O C27O 118.8(9) . .
C31O N32O Cu16 128.9(7) . .
C27O N32O Cu16 112.2(6) . .
C10O O11O Zn15 110.3(6) . .
S18O O19O Na2 122.2(4) . .
S18O O19O Na7 91.1(3) . .
Na2 O19O Na7 95.7(2) . .
S18O O20O Na7 102.2(4) . .
S18O O21O Na6 122.7(4) . .
C23O O22O Cu16 110.8(6) . .
O19O S18O O21O 115.9(4) . .
O19O S18O O20O 111.7(4) . .
O21O S18O O20O 110.1(4) . .
O19O S18O C14O 106.8(4) . .
O21O S18O C14O 104.2(4) . .
O20O S18O C14O 107.5(4) . .
N1P C2P C3P 121.3(7) . .
N1P C2P H2P 119.3 . .
C3P C2P H2P 119.3 . .
C4P C3P C2P 121.1(8) . .
C4P C3P H3P 119.4 . .
C2P C3P H3P 119.4 . .
C3P C4P C5P 118.6(7) . .
C3P C4P H4P 120.7 . .
C5P C4P H4P 120.7 . .
C6P C5P C4P 117.8(7) . .
C6P C5P H5P 121.1 . .
C4P C5P H5P 121.1 . .
N1P C6P C5P 122.8(7) . .
N1P C6P C7P 116.5(6) . .
C5P C6P C7P 120.7(6) . .
N8P C7P C6P 119.9(6) . .
N8P C7P H7P 120.1 . .
C6P C7P H7P 120.1 . .
O11P C10P N9P 121.7(7) . .
O11P C10P C12P 121.5(6) . .
N9P C10P C12P 116.8(6) . .
C17P C12P C13P 118.8(7) . .
C17P C12P C10P 125.5(6) . .
C13P C12P C10P 115.6(6) . .
C14P C13P C12P 118.8(7) . .
C14P C13P H13P 120.6 . .
C12P C13P H13P 120.6 . .
C13P C14P C15P 122.3(6) . .
C13P C14P S18P 118.9(6) . .
C15P C14P S18P 118.8(7) . .
C14P C15P C16P 118.6(8) . .
C14P C15P H15P 120.7 . .
C16P C15P H15P 120.7 . .
C17P C16P C15P 118.6(7) . .
C17P C16P C23P 119.4(6) . .
C15P C16P C23P 121.9(7) . .
C12P C17P C16P 122.8(6) . .
C12P C17P H17P 118.6 . .
C16P C17P H17P 118.6 . .
O22P C23P N24P 126.5(7) . .
O22P C23P C16P 117.9(6) . .
N24P C23P C16P 115.6(6) . .
N25P C26P C27P 119.8(8) . .
N25P C26P H26P 120.1 . .
C27P C26P H26P 120.1 . .
C28P C27P N32P 121.4(9) . .
C28P C27P C26P 124.0(9) . .
N32P C27P C26P 114.2(7) . .
C27P C28P C29P 119.7(10) . .
C27P C28P H28P 120.2 . .
C29P C28P H28P 120.2 . .
C30P C29P C28P 118.8(10) . .
C30P C29P H29P 120.6 . .
C28P C29P H29P 120.6 . .
C29P C30P C31P 120.9(10) . .
C29P C30P H30P 119.5 . .
C31P C30P H30P 119.5 . .
N32P C31P C30P 120.1(9) . .
N32P C31P H31P 119.9 . .
C30P C31P H31P 119.9 . .
C2P N1P C6P 118.3(6) . .
C2P N1P Cu16 125.4(5) . .
C6P N1P Cu16 116.3(5) . .
C7P N8P N9P 120.9(6) . .
C7P N8P Cu16 109.6(5) . .
N9P N8P Cu16 128.9(5) . .
N8P N9P C10P 128.3(7) . .
N8P N9P H9P 115.9 . .
C10P N9P H9P 115.9 . .
C23P N24P N25P 109.4(6) . .
C26P N25P N24P 121.1(7) . .
C26P N25P Zn13 120.4(6) . .
N24P N25P Zn13 118.5(4) . .
C31P N32P C27P 118.7(7) . .
C31P N32P Zn13 130.0(6) . .
C27P N32P Zn13 111.0(6) . .
S18P O19P Na12 157.8(9) . .
C23P O22P Zn13 110.3(5) . .
O19P S18P O20P 119.1(9) . .
O19P S18P O21P 109.4(8) . .
O20P S18P O21P 109.1(9) . .
O19P S18P C14P 105.2(5) . .
O20P S18P C14P 107.2(5) . .
O21P S18P C14P 106.0(5) . .
O21E Na1 O20I 92.6(2) . .
O21E Na1 O19G 90.6(2) . .
O20I Na1 O19G 85.4(2) . .
O21E Na1 O5 173.5(3) . .
O20I Na1 O5 90.3(3) . .
O19G Na1 O5 95.4(2) . .
O21E Na1 O1 93.4(2) . .
O20I Na1 O1 94.5(2) . .
O19G Na1 O1 176.0(2) . .
O5 Na1 O1 80.6(2) . .
O21E Na1 O2 98.6(2) . .
O20I Na1 O2 168.8(3) . .
O19G Na1 O2 93.9(2) . .
O5 Na1 O2 78.5(2) . .
O1 Na1 O2 85.38(18) . .
O21M Na2 O20A 92.9(2) . .
O21M Na2 O2 97.1(2) . .
O20A Na2 O2 100.8(2) . .
O21M Na2 O19O 87.3(2) . .
O20A Na2 O19O 84.2(2) . .
O2 Na2 O19O 173.1(2) . .
O21M Na2 O1 100.5(2) . .
O20A Na2 O1 162.8(2) . .
O2 Na2 O1 88.32(18) . .
O19O Na2 O1 85.6(2) . .
O21M Na2 O5 175.5(2) . .
O20A Na2 O5 89.8(2) . .
O2 Na2 O5 78.9(2) . .
O19O Na2 O5 96.6(2) . .
O1 Na2 O5 77.64(19) . .
O21G Na3 O3 126.2(3) . .
O21G Na3 O1T 90.6(3) . .
O3 Na3 O1T 81.2(3) . .
O21G Na3 O21K 108.0(3) . .
O3 Na3 O21K 122.6(2) . .
O1T Na3 O21K 80.6(3) . .
O21G Na3 O21I 111.5(3) . .
O3 Na3 O21I 94.4(2) . .
O1T Na3 O21I 154.7(3) . .
O21K Na3 O21I 80.9(2) . .
O21G Na3 O20I 79.3(2) . .
O3 Na3 O20I 81.5(2) . .
O1T Na3 O20I 149.0(3) . .
O21K Na3 O20I 130.3(2) . .
O21I Na3 O20I 52.32(17) . .
O10 Na4 O19F 160.0(3) . 1_565
O10 Na4 O4 89.8(3) . .
O19F Na4 O4 83.8(3) 1_565 .
O10 Na4 O19H 92.4(3) . 1_565
O19F Na4 O19H 81.7(3) 1_565 1_565
O4 Na4 O19H 143.4(2) . 1_565
O10 Na4 O21N 109.2(3) . .
O19F Na4 O21N 89.6(3) 1_565 .
O4 Na4 O21N 127.1(2) . .
O19H Na4 O21N 86.3(2) 1_565 .
O10 Na4 O20N 90.8(3) . .
O19F Na4 O20N 105.8(2) 1_565 .
O4 Na4 O20N 75.5(2) . .
O19H Na4 O20N 141.0(2) 1_565 .
O21N Na4 O20N 56.13(18) . .
O20N Na5 O28 87.6(4) . .
O20N Na5 O9 177.7(3) . .
O28 Na5 O9 90.3(4) . .
O20N Na5 O20F 84.6(2) . 1_565
O28 Na5 O20F 92.2(7) . 1_565
O9 Na5 O20F 96.5(3) . 1_565
O20N Na5 O4 80.5(2) . .
O28 Na5 O4 167.6(4) . .
O9 Na5 O4 101.5(3) . .
O20F Na5 O4 90.0(2) 1_565 .
O20N Na5 O13 91.4(3) . .
O28 Na5 O13 94.1(8) . .
O9 Na5 O13 87.8(3) . .
O20F Na5 O13 172.4(3) 1_565 .
O4 Na5 O13 83.0(3) . .
O20C Na6 O21O 100.8(3) . .
O20C Na6 O8 126.6(3) . .
O21O Na6 O8 115.4(3) . .
O20C Na6 O21A 85.1(3) . .
O21O Na6 O21A 124.1(3) . .
O8 Na6 O21A 103.2(2) . .
O20C Na6 O20A 132.0(3) . .
O21O Na6 O20A 85.0(2) . .
O8 Na6 O20A 90.8(2) . .
O21A Na6 O20A 54.55(17) . .
O20C Na6 O21 84.7(4) . .
O21O Na6 O21 80.0(3) . .
O8 Na6 O21 65.8(3) . .
O21A Na6 O21 155.3(3) . .
O20A Na6 O21 142.6(3) . .
O11 Na7 O20M 88.8(3) . .
O11 Na7 O19A 135.5(3) . .
O20M Na7 O19A 97.7(3) . .
O11 Na7 O20O 89.9(3) . .
O20M Na7 O20O 153.6(3) . .
O19A Na7 O20O 101.6(3) . .
O11 Na7 O19O 108.7(3) . .
O20M Na7 O19O 101.2(3) . .
O19A Na7 O19O 113.0(2) . .
O20O Na7 O19O 54.6(2) . .
O22 Na8 O20E 89.1(4) . .
O22 Na8 O20G 82.8(4) . .
O20E Na8 O20G 132.2(4) . .
O22 Na8 O19I 166.8(5) . .
O20E Na8 O19I 94.7(3) . .
O20G Na8 O19I 103.6(3) . .
O22 Na8 O36 89.9(7) . .
O20E Na8 O36 135.0(7) . .
O20G Na8 O36 92.2(7) . .
O19I Na8 O36 78.5(7) . .
O21J Na9A O20D 171.8(5) . 1_565
O21J Na9A O99A 90.0(7) . .
O20D Na9A O99A 98.2(7) 1_565 .
O21J Na9A O15 94.0(4) . .
O20D Na9A O15 82.7(3) 1_565 .
O99A Na9A O15 109.7(8) . .
O21J Na9A O7 98.2(3) . .
O20D Na9A O7 80.8(3) 1_565 .
O99A Na9A O7 101.9(7) . .
O15 Na9A O7 146.0(4) . .
O15 Na9B O20D 89.7(5) . 1_565
O15 Na9B O19B 77.8(5) . 1_565
O20D Na9B O19B 99.4(4) 1_565 1_565
O15 Na9B O19J 113.0(5) . .
O20D Na9B O19J 156.8(6) 1_565 .
O19B Na9B O19J 82.0(4) 1_565 .
O15 Na9B O21J 93.1(5) . .
O20D Na9B O21J 132.0(5) 1_565 .
O19B Na9B O21J 128.0(5) 1_565 .
O19J Na9B O21J 54.6(3) . .
O15 Na9B O7 158.1(6) . .
O20D Na9B O7 75.7(4) 1_565 .
O19B Na9B O7 120.2(5) 1_565 .
O19J Na9B O7 83.5(4) . .
O21J Na9B O7 85.0(3) . .
O15 Na9B O13 141.4(5) . .
O20D Na9B O13 92.1(4) 1_565 .
O19B Na9B O13 63.9(4) 1_565 .
O19J Na9B O13 67.6(4) . .
O21J Na9B O13 113.5(4) . .
O7 Na9B O13 56.9(3) . .
O19L Na10 O13 120.6(6) . .
O19L Na10 O19J 103.3(5) . .
O13 Na10 O19J 86.0(4) . .
O19L Na10 O21B 104.4(5) . 1_565
O13 Na10 O21B 123.4(4) . 1_565
O19J Na10 O21B 116.5(4) . 1_565
O19L Na10 O19B 161.7(5) . 1_565
O13 Na10 O19B 75.4(4) . 1_565
O19J Na10 O19B 85.8(4) . 1_565
O21B Na10 O19B 57.3(3) 1_565 1_565
O29 Na11 O21N 168.7(6) . .
O29 Na11 O38 124.3(7) . 1_565
O21N Na11 O38 64.7(5) . 1_565
O29 Na11 O21F 89.0(5) . 1_565
O21N Na11 O21F 92.4(4) . 1_565
O38 Na11 O21F 53.5(5) 1_565 1_565
O29 Na11 O19H 86.0(4) . 1_565
O21N Na11 O19H 83.9(3) . 1_565
O38 Na11 O19H 147.2(6) 1_565 1_565
O21F Na11 O19H 123.3(4) 1_565 1_565
O29 Na11 O19F 90.2(6) . 1_565
O21N Na11 O19F 81.7(3) . 1_565
O38 Na11 O19F 94.9(5) 1_565 1_565
O21F Na11 O19F 53.2(2) 1_565 1_565
O19H Na11 O19F 70.4(3) 1_565 1_565
O19P Na12 O38 76.4(8) . 1_565
O19P Na12 O19N 113.1(7) . .
O38 Na12 O19N 71.2(7) 1_565 .
O19P Na12 O20F 147.7(7) . 1_565
O38 Na12 O20F 94.3(7) 1_565 1_565
O19N Na12 O20F 92.1(5) . 1_565
O19P Na12 O21F 96.2(6) . 1_565
O38 Na12 O21F 52.6(6) 1_565 1_565
O19N Na12 O21F 107.0(5) . 1_565
O20F Na12 O21F 55.7(3) 1_565 1_565
Na1 O1 Na2 82.15(17) . .
Na2 O2 Na1 82.00(18) . .
Na4 O4 Na5 96.3(2) . .
Na1 O5 Na2 81.4(2) . .
Na10 O13 Na5 101.7(5) . .
Na10 O13 Na9B 82.3(4) . .
Na5 O13 Na9B 173.8(5) . .
Na12 O38 Na11 127.1(10) 1_545 1_545
O1S C1S N1S 121.3(13) . .
O1S C1S H1S 119.3 . .
N1S C1S H1S 119.3 . .
N1S C2S H2S1 109.5 . .
N1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
N1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N1S C3S H3S1 109.5 . .
N1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
N1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
C1S N1S C2S 124.0(9) . .
C1S N1S C3S 119.8(10) . .
C2S N1S C3S 115.3(10) . .
O1T C1T N1T 124.9(13) . .
O1T C1T H1T 117.6 . .
N1T C1T H1T 117.6 . .
N1T C2T H2T1 109.5 . .
N1T C2T H2T2 109.5 . .
H2T1 C2T H2T2 109.5 . .
N1T C2T H2T3 109.5 . .
H2T1 C2T H2T3 109.5 . .
H2T2 C2T H2T3 109.5 . .
N1T C3T H3T1 109.5 . .
N1T C3T H3T2 109.5 . .
H3T1 C3T H3T2 109.5 . .
N1T C3T H3T3 109.5 . .
H3T1 C3T H3T3 109.5 . .
H3T2 C3T H3T3 109.5 . .
C1T N1T C2T 123.4(12) . .
C1T N1T C3T 121.4(13) . .
C2T N1T C3T 114.7(13) . .
C1T O1T Na3 114.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N25D 2.022(7) .
Zn1 N8A 2.035(7) .
Zn1 O11A 2.062(5) .
Zn1 N1A 2.143(6) .
Zn1 O22D 2.160(5) .
Zn1 N32D 2.244(8) .
Cu2 N25A 1.947(5) .
Cu2 O22A 2.033(5) .
Cu2 N32A 2.036(6) .
Cu2 N8B 2.072(5) .
Cu2 N1B 2.154(6) .
Zn3 N8C 2.020(7) .
Zn3 N25B 2.058(8) .
Zn3 O11C 2.096(7) .
Zn3 O22B 2.118(5) .
Zn3 N1C 2.173(10) .
Zn3 N32B 2.293(8) .
Zn4 N25C 2.029(7) .
Zn4 N8D 2.039(6) .
Zn4 O11D 2.075(6) .
Zn4 O22C 2.133(6) .
Zn4 N1D 2.195(6) .
Zn4 N32C 2.238(7) .
Zn5 N8E 2.043(5) .
Zn5 N25H 2.060(6) .
Zn5 O11E 2.100(5) .
Zn5 O22H 2.109(4) .
Zn5 N1E 2.194(6) .
Zn5 N32H 2.243(6) .
Zn6 N8F 2.060(7) .
Zn6 N25E 2.063(6) .
Zn6 O22E 2.076(5) .
Zn6 O11F 2.124(6) .
Zn6 N32E 2.161(6) .
Zn6 N1F 2.252(9) .
Zn7 N25F 2.033(7) .
Zn7 N8G 2.042(7) .
Zn7 O22F 2.073(7) .
Zn7 O11G 2.112(6) .
Zn7 N32F 2.183(8) .
Zn7 N1G 2.225(7) .
Cu8 N25G 1.919(5) .
Cu8 O22G 2.024(5) .
Cu8 N8H 2.029(5) .
Cu8 N32G 2.030(6) .
Cu8 N1H 2.178(6) .
Zn9 N25L 2.026(8) .
Zn9 N8I 2.046(7) .
Zn9 O22L 2.066(7) .
Zn9 N32L 2.159(9) .
Zn9 O11I 2.162(5) .
Zn9 N1I 2.243(8) .
Cu10 N25I 1.950(5) .
Cu10 O22I 1.960(5) .
Cu10 N32I 2.011(6) .
Cu10 N8J 2.125(6) .
Cu10 N1J 2.147(6) .
Zn11 N8K 2.032(6) .
Zn11 N25J 2.056(6) .
Zn11 O11K 2.085(5) .
Zn11 O22J 2.125(5) .
Zn11 N1K 2.147(6) .
Zn11 N32J 2.307(6) .
Zn12 N8L 2.027(8) .
Zn12 N25K 2.046(7) .
Zn12 O22K 2.088(6) .
Zn12 O11L 2.131(6) .
Zn12 N32K 2.202(7) .
Zn12 N1L 2.215(8) .
Zn13 N8M 2.025(5) .
Zn13 N25P 2.054(6) .
Zn13 O11M 2.098(5) .
Zn13 O22P 2.144(5) .
Zn13 N1M 2.168(6) .
Zn13 N32P 2.290(7) .
Zn14 N8N 2.042(6) .
Zn14 N25M 2.044(6) .
Zn14 O22M 2.085(5) .
Zn14 O11N 2.125(5) .
Zn14 N32M 2.177(7) .
Zn14 N1N 2.246(7) .
Zn15 N25N 2.022(7) .
Zn15 N8O 2.046(7) .
Zn15 O22N 2.077(6) .
Zn15 O11O 2.141(6) .
Zn15 N32N 2.149(10) .
Zn15 N1O 2.251(10) .
Cu16 N25O 1.919(6) .
Cu16 O22O 2.020(7) .
Cu16 N32O 2.029(8) .
Cu16 N1P 2.033(6) .
Cu16 N8P 2.285(6) .
C2A N1A 1.344(12) .
C2A C3A 1.401(14) .
C2A H2A 0.9500 .
C3A C4A 1.42(2) .
C3A H3A 0.9500 .
C4A C5A 1.301(18) .
C4A H4A 0.9500 .
C5A C6A 1.399(13) .
C5A H5A 0.9500 .
C6A N1A 1.324(12) .
C6A C7A 1.487(12) .
C7A N8A 1.222(11) .
C7A H7A 0.9500 .
C10A O11A 1.255(9) .
C10A N9A 1.337(10) .
C10A C12A 1.492(10) .
C12A C13A 1.400(9) .
C12A C17A 1.406(10) .
C13A C14A 1.385(10) .
C13A H13A 0.9500 .
C14A C15A 1.389(9) .
C14A S18A 1.776(5) .
C15A C16A 1.365(9) .
C15A H15A 0.9500 .
C16A C17A 1.411(10) .
C16A C23A 1.477(10) .
C17A H17A 0.9500 .
C23A O22A 1.288(8) .
C23A N24A 1.301(9) .
C26A N25A 1.254(10) .
C26A C27A 1.473(10) .
C26A H26A 0.9500 .
C27A C28A 1.367(10) .
C27A N32A 1.390(9) .
C28A C29A 1.374(12) .
C28A H28A 0.9500 .
C29A C30A 1.413(13) .
C29A H29A 0.9500 .
C30A C31A 1.372(12) .
C30A H30A 0.9500 .
C31A N32A 1.326(10) .
C31A H31A 0.9500 .
N8A N9A 1.389(9) .
N24A N25A 1.371(8) .
O19A S18A 1.432(5) .
O19A Na7 2.401(6) .
O20A S18A 1.438(5) .
O20A Na2 2.350(6) .
O20A Na6 2.600(7) .
O21A S18A 1.455(5) .
O21A Na6 2.598(8) .
C2B N1B 1.333(9) .
C2B C3B 1.382(11) .
C2B H2B 0.9500 .
C3B C4B 1.334(12) .
C3B H3B 0.9500 .
C4B C5B 1.392(11) .
C4B H4B 0.9500 .
C5B C6B 1.403(10) .
C5B H5B 0.9500 .
C6B N1B 1.333(9) .
C6B C7B 1.463(10) .
C7B N8B 1.288(9) .
C7B H7B 0.9500 .
C10B O11B 1.224(9) .
C10B N9B 1.380(8) .
C10B C12B 1.482(10) .
C12B C13B 1.393(10) .
C12B C17B 1.395(10) .
C13B C14B 1.373(11) .
C13B H13B 0.9500 .
C14B C15B 1.368(12) .
C14B S18B 1.782(6) .
C15B C16B 1.385(11) .
C15B H15B 0.9500 .
C16B C17B 1.398(10) .
C16B C23B 1.497(11) .
C17B H17B 0.9500 .
C23B O22B 1.255(10) .
C23B N24B 1.324(11) .
C26B N25B 1.279(14) .
C26B C27B 1.444(16) .
C26B H26B 0.9500 .
C27B N32B 1.322(16) .
C27B C28B 1.395(17) .
C28B C29B 1.39(2) .
C28B H28B 0.9500 .
C29B C30B 1.36(2) .
C29B H29B 0.9500 .
C30B C31B 1.44(2) .
C30B H30B 0.9500 .
C31B N32B 1.329(15) .
C31B H31B 0.9500 .
N8B N9B 1.382(8) .
N9B H9B 0.8800 .
N24B N25B 1.369(11) .
O19B S18B 1.409(7) .
O19B Na9B 2.502(12) 1_545
O19B Na10 2.551(13) 1_545
O20B S18B 1.431(7) .
O21B S18B 1.440(7) .
O21B Na10 2.403(11) 1_545
C2C N1C 1.304(16) .
C2C C3C 1.41(2) .
C2C H2C 0.9500 .
C3C C4C 1.35(2) .
C3C H3C 0.9500 .
C4C C5C 1.331(19) .
C4C H4C 0.9500 .
C5C C6C 1.413(17) .
C5C H5C 0.9500 .
C6C N1C 1.328(14) .
C6C C7C 1.456(16) .
C7C N8C 1.319(13) .
C7C H7C 0.9500 .
C10C O11C 1.252(11) .
C10C N9C 1.351(12) .
C10C C12C 1.508(15) .
C12C C17C 1.397(13) .
C12C C13C 1.421(12) .
C13C C14C 1.355(15) .
C13C H13C 0.9500 .
C14C C15C 1.417(14) .
C14C S18C 1.791(7) .
C15C C16C 1.427(12) .
C15C H15C 0.9500 .
C16C C17C 1.369(14) .
C16C C23C 1.504(13) .
C17C H17C 0.9500 .
C23C O22C 1.268(11) .
C23C N24C 1.305(13) .
C26C N25C 1.256(14) .
C26C C27C 1.453(16) .
C26C H26C 0.9500 .
C27C N32C 1.345(12) .
C27C C28C 1.394(14) .
C28C C29C 1.46(2) .
C28C H28C 0.9500 .
C29C C30C 1.26(2) .
C29C H29C 0.9500 .
C30C C31C 1.438(16) .
C30C H30C 0.9500 .
C31C N32C 1.343(14) .
C31C H31C 0.9500 .
N8C N9C 1.332(12) .
N24C N25C 1.415(11) .
O19C S18C 1.409(8) .
O20C S18C 1.444(6) .
O20C Na6 2.246(8) .
O21C S18C 1.430(7) .
C2D N1D 1.299(11) .
C2D C3D 1.395(12) .
C2D H2D 0.9500 .
C3D C4D 1.403(14) .
C3D H3D 0.9500 .
C4D C5D 1.380(15) .
C4D H4D 0.9500 .
C5D C6D 1.391(11) .
C5D H5D 0.9500 .
C6D N1D 1.355(10) .
C6D C7D 1.440(12) .
C7D N8D 1.297(11) .
C7D H7D 0.9500 .
C10D O11D 1.255(10) .
C10D N9D 1.362(10) .
C10D C12D 1.480(11) .
C12D C13D 1.393(10) .
C12D C17D 1.394(11) .
C13D C14D 1.379(11) .
C13D H13D 0.9500 .
C14D C15D 1.382(12) .
C14D S18D 1.781(6) .
C15D C16D 1.385(11) .
C15D H15D 0.9500 .
C16D C17D 1.413(11) .
C16D C23D 1.454(12) .
C17D H17D 0.9500 .
C23D O22D 1.284(10) .
C23D N24D 1.361(10) .
C26D N25D 1.285(11) .
C26D C27D 1.445(13) .
C26D H26D 0.9500 .
C27D C28D 1.385(13) .
C27D N32D 1.389(12) .
C28D C29D 1.349(17) .
C28D H28D 0.9500 .
C29D C30D 1.37(2) .
C29D H29D 0.9500 .
C30D C31D 1.423(18) .
C30D H30D 0.9500 .
C31D N32D 1.294(13) .
C31D H31D 0.9500 .
N8D N9D 1.372(9) .
N24D N25D 1.356(10) .
O19D S18D 1.437(5) .
O20D S18D 1.435(6) .
O20D Na9A 2.268(8) 1_545
O20D Na9B 2.310(11) 1_545
O21D S18D 1.476(6) .
C2E N1E 1.330(10) .
C2E C3E 1.359(13) .
C2E H2E 0.9500 .
C3E C4E 1.389(13) .
C3E H3E 0.9500 .
C4E C5E 1.391(11) .
C4E H4E 0.9500 .
C5E C6E 1.383(11) .
C5E H5E 0.9500 .
C6E N1E 1.344(9) .
C6E C7E 1.443(10) .
C7E N8E 1.304(9) .
C7E H7E 0.9500 .
C10E O11E 1.276(9) .
C10E N9E 1.348(9) .
C10E C12E 1.486(10) .
C12E C17E 1.388(10) .
C12E C13E 1.395(10) .
C13E C14E 1.401(11) .
C13E H13E 0.9500 .
C14E C15E 1.367(10) .
C14E S18E 1.778(6) .
C15E C16E 1.423(10) .
C15E H15E 0.9500 .
C16E C17E 1.359(11) .
C16E C23E 1.494(10) .
C17E H17E 0.9500 .
C23E O22E 1.265(9) .
C23E N24E 1.345(10) .
C26E N25E 1.277(11) .
C26E C27E 1.492(14) .
C26E H26E 0.9500 .
C27E C28E 1.339(14) .
C27E N32E 1.368(13) .
C28E C29E 1.383(19) .
C28E H28E 0.9500 .
C29E C30E 1.41(2) .
C29E H29E 0.9500 .
C30E C31E 1.345(16) .
C30E H30E 0.9500 .
C31E N32E 1.296(12) .
C31E H31E 0.9500 .
N8E N9E 1.371(8) .
N24E N25E 1.355(10) .
O19E S18E 1.441(6) .
O20E S18E 1.440(6) .
O20E Na8 2.383(9) .
O21E S18E 1.437(5) .
O21E Na1 2.302(5) .
C2F N1F 1.336(14) .
C2F C3F 1.411(17) .
C2F H2F 0.9500 .
C3F C4F 1.37(2) .
C3F H3F 0.9500 .
C4F C5F 1.349(18) .
C4F H4F 0.9500 .
C5F C6F 1.366(15) .
C5F H5F 0.9500 .
C6F N1F 1.367(13) .
C6F C7F 1.449(15) .
C7F N8F 1.266(13) .
C7F H7F 0.9500 .
C10F O11F 1.276(9) .
C10F N9F 1.329(11) .
C10F C12F 1.532(12) .
C12F C17F 1.374(12) .
C12F C13F 1.376(11) .
C13F C14F 1.403(12) .
C13F H13F 0.9500 .
C14F C15F 1.367(13) .
C14F S18F 1.778(6) .
C15F C16F 1.418(11) .
C15F H15F 0.9500 .
C16F C17F 1.366(12) .
C16F C23F 1.496(13) .
C17F H17F 0.9500 .
C23F O22F 1.263(10) .
C23F N24F 1.330(12) .
C26F N25F 1.286(12) .
C26F C27F 1.448(15) .
C26F H26F 0.9500 .
C27F C28F 1.347(15) .
C27F N32F 1.370(12) .
C28F C29F 1.449(19) .
C28F H28F 0.9500 .
C29F C30F 1.326(18) .
C29F H29F 0.9500 .
C30F C31F 1.379(17) .
C30F H30F 0.9500 .
C31F N32F 1.313(14) .
C31F H31F 0.9500 .
N8F N9F 1.356(11) .
N24F N25F 1.350(11) .
O19F S18F 1.430(6) .
O19F Na4 2.350(7) 1_545
O19F Na11 2.788(11) 1_545
O20F S18F 1.447(6) .
O20F Na12 2.317(14) 1_545
O20F Na5 2.404(8) 1_545
O21F S18F 1.426(7) .
O21F Na11 2.525(11) 1_545
O21F Na12 2.712(16) 1_545
C2G N1G 1.338(15) .
C2G C3G 1.410(17) .
C2G H2G 0.9500 .
C3G C4G 1.36(2) .
C3G H3G 0.9500 .
C4G C5G 1.368(19) .
C4G H4G 0.9500 .
C5G C6G 1.386(14) .
C5G H5G 0.9500 .
C6G N1G 1.348(12) .
C6G C7G 1.431(15) .
C7G N8G 1.289(12) .
C7G H7G 0.9500 .
C10G O11G 1.254(10) .
C10G N9G 1.369(11) .
C10G C12G 1.473(12) .
C12G C17G 1.395(11) .
C12G C13G 1.397(10) .
C13G C14G 1.365(12) .
C13G H13G 0.9500 .
C14G C15G 1.387(11) .
C14G S18G 1.788(6) .
C15G C16G 1.396(9) .
C15G H15G 0.9500 .
C16G C17G 1.360(11) .
C16G C23G 1.476(11) .
C17G H17G 0.9500 .
C23G O22G 1.284(8) .
C23G N24G 1.340(10) .
C26G N25G 1.268(10) .
C26G C27G 1.462(10) .
C26G H26G 0.9500 .
C27G C28G 1.357(11) .
C27G N32G 1.385(9) .
C28G C29G 1.349(13) .
C28G H28G 0.9500 .
C29G C30G 1.402(13) .
C29G H29G 0.9500 .
C30G C31G 1.421(13) .
C30G H30G 0.9500 .
C31G N32G 1.288(11) .
C31G H31G 0.9500 .
N8G N9G 1.367(11) .
N24G N25G 1.383(9) .
O19G S18G 1.448(5) .
O19G Na1 2.339(6) .
O20G S18G 1.444(6) .
O20G Na8 2.397(9) .
O21G S18G 1.419(6) .
O21G Na3 2.280(6) .
C2H N1H 1.307(10) .
C2H C3H 1.383(13) .
C2H H2H 0.9500 .
C3H C4H 1.405(14) .
C3H H3H 0.9500 .
C4H C5H 1.383(12) .
C4H H4H 0.9500 .
C5H C6H 1.421(11) .
C5H H5H 0.9500 .
C6H N1H 1.330(9) .
C6H C7H 1.452(10) .
C7H N8H 1.286(9) .
C7H H7H 0.9500 .
C10H O11H 1.221(8) .
C10H N9H 1.357(8) .
C10H C12H 1.455(9) .
C12H C17H 1.402(9) .
C12H C13H 1.416(8) .
C13H C14H 1.384(10) .
C13H H13H 0.9500 .
C14H C15H 1.383(9) .
C14H S18H 1.785(5) .
C15H C16H 1.403(9) .
C15H H15H 0.9500 .
C16H C17H 1.393(9) .
C16H C23H 1.480(9) .
C17H H17H 0.9500 .
C23H O22H 1.276(8) .
C23H N24H 1.331(9) .
C26H N25H 1.284(10) .
C26H C27H 1.464(11) .
C26H H26H 0.9500 .
C27H N32H 1.352(12) .
C27H C28H 1.381(13) .
C28H C29H 1.415(18) .
C28H H28H 0.9500 .
C29H C30H 1.29(2) .
C29H H29H 0.9500 .
C30H C31H 1.386(18) .
C30H H30H 0.9500 .
C31H N32H 1.312(12) .
C31H H31H 0.9500 .
N8H N9H 1.385(8) .
N9H H9H 0.8800 .
N24H N25H 1.355(8) .
O19H S18H 1.453(5) .
O19H Na4 2.394(6) 1_545
O19H Na11 2.592(10) 1_545
O20H S18H 1.431(5) .
O21H S18H 1.439(6) .
C2I N1I 1.357(14) .
C2I C3I 1.433(19) .
C2I H2I 0.9500 .
C3I C4I 1.39(2) .
C3I H3I 0.9500 .
C4I C5I 1.327(19) .
C4I H4I 0.9500 .
C5I C6I 1.401(16) .
C5I H5I 0.9500 .
C6I N1I 1.322(14) .
C6I C7I 1.476(13) .
C7I N8I 1.252(12) .
C7I H7I 0.9500 .
C10I O11I 1.274(9) .
C10I N9I 1.347(10) .
C10I C12I 1.480(9) .
C12I C13I 1.391(9) .
C12I C17I 1.398(10) .
C13I C14I 1.424(10) .
C13I H13I 0.9500 .
C14I C15I 1.358(10) .
C14I S18I 1.779(5) .
C15I C16I 1.418(9) .
C15I H15I 0.9500 .
C16I C17I 1.358(10) .
C16I C23I 1.472(10) .
C17I H17I 0.9500 .
C23I O22I 1.288(8) .
C23I N24I 1.321(9) .
C26I N25I 1.254(9) .
C26I C27I 1.460(10) .
C26I H26I 0.9500 .
C27I C28I 1.369(11) .
C27I N32I 1.375(8) .
C28I C29I 1.405(11) .
C28I H28I 0.9500 .
C29I C30I 1.354(12) .
C29I H29I 0.9500 .
C30I C31I 1.389(12) .
C30I H30I 0.9500 .
C31I N32I 1.355(10) .
C31I H31I 0.9500 .
N8I N9I 1.377(9) .
N24I N25I 1.359(8) .
O19I S18I 1.436(6) .
O19I Na8 2.400(7) .
O20I S18I 1.448(5) .
O20I Na1 2.313(6) .
O20I Na3 2.895(8) .
O21I S18I 1.441(5) .
O21I Na3 2.406(6) .
C2J N1J 1.326(10) .
C2J C3J 1.355(12) .
C2J H2J 0.9500 .
C3J C4J 1.428(11) .
C3J H3J 0.9500 .
C4J C5J 1.367(12) .
C4J H4J 0.9500 .
C5J C6J 1.370(10) .
C5J H5J 0.9500 .
C6J N1J 1.373(8) .
C6J C7J 1.463(10) .
C7J N8J 1.232(10) .
C7J H7J 0.9500 .
C10J O11J 1.206(9) .
C10J N9J 1.394(9) .
C10J C12J 1.464(10) .
C12J C13J 1.383(10) .
C12J C17J 1.423(9) .
C13J C14J 1.371(12) .
C13J H13J 0.9500 .
C14J C15J 1.395(11) .
C14J S18J 1.782(6) .
C15J C16J 1.406(9) .
C15J H15J 0.9500 .
C16J C17J 1.378(10) .
C16J C23J 1.510(9) .
C17J H17J 0.9500 .
C23J O22J 1.279(9) .
C23J N24J 1.314(10) .
C26J N25J 1.269(11) .
C26J C27J 1.454(11) .
C26J H26J 0.9500 .
C27J N32J 1.351(10) .
C27J C28J 1.373(12) .
C28J C29J 1.391(13) .
C28J H28J 0.9500 .
C29J C30J 1.403(14) .
C29J H29J 0.9500 .
C30J C31J 1.379(13) .
C30J H30J 0.9500 .
C31J N32J 1.325(11) .
C31J H31J 0.9500 .
N8J N9J 1.372(9) .
N9J H9J 0.8800 .
N24J N25J 1.393(8) .
O19J S18J 1.434(7) .
O19J Na10 2.317(10) .
O19J Na9B 2.554(13) .
O20J S18J 1.425(6) .
O21J S18J 1.443(7) .
O21J Na9A 2.192(9) .
O21J Na9B 2.558(11) .
C2K N1K 1.308(11) .
C2K C3K 1.406(14) .
C2K H2K 0.9500 .
C3K C4K 1.381(15) .
C3K H3K 0.9500 .
C4K C5K 1.374(14) .
C4K H4K 0.9500 .
C5K C6K 1.370(11) .
C5K H5K 0.9500 .
C6K N1K 1.368(9) .
C6K C7K 1.479(11) .
C7K N8K 1.303(10) .
C7K H7K 0.9500 .
C10K O11K 1.292(9) .
C10K N9K 1.327(10) .
C10K C12K 1.481(11) .
C12K C17K 1.381(11) .
C12K C13K 1.431(10) .
C13K C14K 1.372(12) .
C13K H13K 0.9500 .
C14K C15K 1.386(12) .
C14K S18K 1.787(6) .
C15K C16K 1.415(11) .
C15K H15K 0.9500 .
C16K C17K 1.400(11) .
C16K C23K 1.461(11) .
C17K H17K 0.9500 .
C23K O22K 1.265(9) .
C23K N24K 1.350(10) .
C26K N25K 1.266(11) .
C26K C27K 1.457(13) .
C26K H26K 0.9500 .
C27K N32K 1.360(11) .
C27K C28K 1.363(12) .
C28K C29K 1.403(14) .
C28K H28K 0.9500 .
C29K C30K 1.379(15) .
C29K H29K 0.9500 .
C30K C31K 1.377(14) .
C30K H30K 0.9500 .
C31K N32K 1.345(12) .
C31K H31K 0.9500 .
N8K N9K 1.372(9) .
N24K N25K 1.364(9) .
O19K S18K 1.423(8) .
O20K S18K 1.426(8) .
O21K S18K 1.428(6) .
O21K Na3 2.397(6) .
C2L N1L 1.291(15) .
C2L C3L 1.404(18) .
C2L H2L 0.9500 .
C3L C4L 1.331(19) .
C3L H3L 0.9500 .
C4L C5L 1.408(18) .
C4L H4L 0.9500 .
C5L C6L 1.361(15) .
C5L H5L 0.9500 .
C6L N1L 1.335(14) .
C6L C7L 1.461(16) .
C7L N8L 1.282(15) .
C7L H7L 0.9500 .
C10L O11L 1.236(11) .
C10L N9L 1.329(13) .
C10L C12L 1.502(12) .
C12L C17L 1.381(13) .
C12L C13L 1.390(12) .
C13L C14L 1.347(15) .
C13L H13L 0.9500 .
C14L C15L 1.411(16) .
C14L S18L 1.769(7) .
C15L C16L 1.385(13) .
C15L H15L 0.9500 .
C16L C17L 1.400(12) .
C16L C23L 1.463(14) .
C17L H17L 0.9500 .
C23L O22L 1.300(11) .
C23L N24L 1.323(12) .
C26L N25L 1.268(13) .
C26L C27L 1.499(15) .
C26L H26L 0.9500 .
C27L N32L 1.339(13) .
C27L C28L 1.404(15) .
C28L C29L 1.375(18) .
C28L H28L 0.9500 .
C29L C30L 1.382(18) .
C29L H29L 0.9500 .
C30L C31L 1.380(17) .
C30L H30L 0.9500 .
C31L N32L 1.310(15) .
C31L H31L 0.9500 .
N8L N9L 1.367(11) .
N24L N25L 1.412(13) .
O19L S18L 1.484(10) .
O19L Na10 2.215(13) .
O20L S18L 1.401(9) .
O21L S18L 1.435(9) .
C2M N1M 1.328(10) .
C2M C3M 1.362(13) .
C2M H2M 0.9500 .
C3M C4M 1.378(14) .
C3M H3M 0.9500 .
C4M C5M 1.398(12) .
C4M H4M 0.9500 .
C5M C6M 1.371(12) .
C5M H5M 0.9500 .
C6M N1M 1.358(9) .
C6M C7M 1.456(10) .
C7M N8M 1.298(10) .
C7M H7M 0.9500 .
C10M O11M 1.284(8) .
C10M N9M 1.329(9) .
C10M C12M 1.472(10) .
C12M C13M 1.393(9) .
C12M C17M 1.405(10) .
C13M C14M 1.385(10) .
C13M H13M 0.9500 .
C14M C15M 1.399(10) .
C14M S18M 1.791(6) .
C15M C16M 1.377(10) .
C15M H15M 0.9500 .
C16M C17M 1.396(10) .
C16M C23M 1.484(10) .
C17M H17M 0.9500 .
C23M O22M 1.241(8) .
C23M N24M 1.337(10) .
C26M N25M 1.282(10) .
C26M C27M 1.454(12) .
C26M H26M 0.9500 .
C27M N32M 1.320(11) .
C27M C28M 1.400(14) .
C28M C29M 1.370(15) .
C28M H28M 0.9500 .
C29M C30M 1.342(16) .
C29M H29M 0.9500 .
C30M C31M 1.424(14) .
C30M H30M 0.9500 .
C31M N32M 1.356(11) .
C31M H31M 0.9500 .
N8M N9M 1.374(8) .
N24M N25M 1.395(9) .
O19M S18M 1.449(6) .
O20M S18M 1.431(6) .
O20M Na7 2.311(9) .
O21M S18M 1.425(5) .
O21M Na2 2.316(6) .
C2N N1N 1.350(13) .
C2N C3N 1.397(16) .
C2N H2N 0.9500 .
C3N C4N 1.290(17) .
C3N H3N 0.9500 .
C4N C5N 1.439(16) .
C4N H4N 0.9500 .
C5N C6N 1.382(13) .
C5N H5N 0.9500 .
C6N N1N 1.337(12) .
C6N C7N 1.435(13) .
C7N N8N 1.265(12) .
C7N H7N 0.9500 .
C10N O11N 1.258(9) .
C10N N9N 1.329(11) .
C10N C12N 1.501(10) .
C12N C17N 1.380(11) .
C12N C13N 1.381(10) .
C13N C14N 1.368(11) .
C13N H13N 0.9500 .
C14N C15N 1.370(11) .
C14N S18N 1.781(6) .
C15N C16N 1.418(10) .
C15N H15N 0.9500 .
C16N C17N 1.403(11) .
C16N C23N 1.457(11) .
C17N H17N 0.9500 .
C23N O22N 1.258(9) .
C23N N24N 1.363(11) .
C26N N25N 1.268(12) .
C26N C27N 1.443(14) .
C26N H26N 0.9500 .
C27N C28N 1.329(17) .
C27N N32N 1.376(14) .
C28N C29N 1.339(19) .
C28N H28N 0.9500 .
C29N C30N 1.47(2) .
C29N H29N 0.9500 .
C30N C31N 1.34(2) .
C30N H30N 0.9500 .
C31N N32N 1.323(15) .
C31N H31N 0.9500 .
N8N N9N 1.384(9) .
N24N N25N 1.371(10) .
O19N S18N 1.449(6) .
O19N Na12 2.300(14) .
O20N S18N 1.437(5) .
O20N Na5 2.324(6) .
O20N Na4 2.604(7) .
O21N S18N 1.439(6) .
O21N Na11 2.358(10) .
O21N Na4 2.447(7) .
C2O N1O 1.339(16) .
C2O C3O 1.43(2) .
C2O H2O 0.9500 .
C3O C4O 1.29(3) .
C3O H3O 0.9500 .
C4O C5O 1.35(2) .
C4O H4O 0.9500 .
C5O C6O 1.365(18) .
C5O H5O 0.9500 .
C6O N1O 1.302(15) .
C6O C7O 1.484(16) .
C7O N8O 1.267(14) .
C7O H7O 0.9500 .
C10O O11O 1.269(10) .
C10O N9O 1.314(12) .
C10O C12O 1.496(12) .
C12O C17O 1.379(12) .
C12O C13O 1.411(9) .
C13O C14O 1.378(12) .
C13O H13O 0.9500 .
C14O C15O 1.386(12) .
C14O S18O 1.784(6) .
C15O C16O 1.406(10) .
C15O H15O 0.9500 .
C16O C17O 1.366(12) .
C16O C23O 1.475(12) .
C17O H17O 0.9500 .
C23O O22O 1.285(8) .
C23O N24O 1.345(11) .
C26O N25O 1.258(11) .
C26O C27O 1.500(12) .
C26O H26O 0.9500 .
C27O C28O 1.352(14) .
C27O N32O 1.364(10) .
C28O C29O 1.426(16) .
C28O H28O 0.9500 .
C29O C30O 1.386(17) .
C29O H29O 0.9500 .
C30O C31O 1.350(18) .
C30O H30O 0.9500 .
C31O N32O 1.315(14) .
C31O H31O 0.9500 .
N8O N9O 1.404(11) .
N24O N25O 1.366(10) .
O19O S18O 1.409(6) .
O19O Na2 2.416(7) .
O19O Na7 2.731(8) .
O20O S18O 1.469(6) .
O20O Na7 2.435(8) .
O21O S18O 1.445(6) .
O21O Na6 2.251(6) .
C2P N1P 1.330(11) .
C2P C3P 1.418(11) .
C2P H2P 0.9500 .
C3P C4P 1.344(12) .
C3P H3P 0.9500 .
C4P C5P 1.418(13) .
C4P H4P 0.9500 .
C5P C6P 1.404(10) .
C5P H5P 0.9500 .
C6P N1P 1.363(9) .
C6P C7P 1.457(11) .
C7P N8P 1.263(10) .
C7P H7P 0.9500 .
C10P O11P 1.224(9) .
C10P N9P 1.357(9) .
C10P C12P 1.478(11) .
C12P C17P 1.377(10) .
C12P C13P 1.415(10) .
C13P C14P 1.399(13) .
C13P H13P 0.9500 .
C14P C15P 1.401(13) .
C14P S18P 1.792(6) .
C15P C16P 1.408(10) .
C15P H15P 0.9500 .
C16P C17P 1.406(11) .
C16P C23P 1.479(11) .
C17P H17P 0.9500 .
C23P O22P 1.264(9) .
C23P N24P 1.344(10) .
C26P N25P 1.285(11) .
C26P C27P 1.412(13) .
C26P H26P 0.9500 .
C27P C28P 1.357(13) .
C27P N32P 1.388(12) .
C28P C29P 1.386(16) .
C28P H28P 0.9500 .
C29P C30P 1.363(17) .
C29P H29P 0.9500 .
C30P C31P 1.391(15) .
C30P H30P 0.9500 .
C31P N32P 1.350(12) .
C31P H31P 0.9500 .
N8P N9P 1.346(10) .
N9P H9P 0.8800 .
N24P N25P 1.362(10) .
O19P S18P 1.401(8) .
O19P Na12 1.855(16) .
O20P S18P 1.420(8) .
O21P S18P 1.466(8) .
Na1 O5 2.438(7) .
Na1 O1 2.477(5) .
Na1 O2 2.567(6) .
Na2 O2 2.412(6) .
Na2 O1 2.497(5) .
Na2 O5 2.573(7) .
Na3 O3 2.349(7) .
Na3 O1T 2.383(9) .
Na4 O10 2.255(8) .
Na4 O19F 2.350(7) 1_565
Na4 O4 2.385(7) .
Na4 O19H 2.394(6) 1_565
Na5 O28 2.378(12) .
Na5 O9 2.391(8) .
Na5 O20F 2.404(8) 1_565
Na5 O4 2.409(7) .
Na5 O13 2.452(11) .
Na6 O8 2.382(9) .
Na6 O21 2.662(12) .
Na7 O11 2.307(9) .
Na8 O22 2.246(13) .
Na8 O36 2.50(3) .
Na9A O20D 2.268(8) 1_565
Na9A O99A 2.35(3) .
Na9A O15 2.472(11) .
Na9A O7 2.610(10) .
Na9B O15 2.130(15) .
Na9B O20D 2.310(11) 1_565
Na9B O19B 2.502(12) 1_565
Na9B O7 2.818(12) .
Na9B O13 3.003(16) .
Na10 O13 2.246(12) .
Na10 O21B 2.403(11) 1_565
Na10 O19B 2.551(13) 1_565
Na11 O29 2.345(15) .
Na11 O38 2.44(2) 1_565
Na11 O21F 2.525(11) 1_565
Na11 O19H 2.592(10) 1_565
Na11 O19F 2.787(11) 1_565
Na12 O38 2.24(2) 1_565
Na12 O20F 2.317(14) 1_565
Na12 O21F 2.712(16) 1_565
O38 Na12 2.24(2) 1_545
O38 Na11 2.44(2) 1_545
O48 O49 0.93(5) 2_565
O49 O48 0.93(5) 2_464
C1S O1S 1.231(15) .
C1S N1S 1.334(14) .
C1S H1S 0.9500 .
C2S N1S 1.406(11) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C3S N1S 1.421(10) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C1T O1T 1.229(15) .
C1T N1T 1.331(15) .
C1T H1T 0.9500 .
C2T N1T 1.409(12) .
C2T H2T1 0.9800 .
C2T H2T2 0.9800 .
C2T H2T3 0.9800 .
C3T N1T 1.419(12) .
C3T H3T1 0.9800 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
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
N1A C2A C3A C4A -3.7(18) . .
C2A C3A C4A C5A 6(2) . .
C3A C4A C5A C6A -4(2) . .
C4A C5A C6A N1A 0(2) . .
C4A C5A C6A C7A 178.6(13) . .
N1A C6A C7A N8A 0.6(13) . .
C5A C6A C7A N8A -177.8(10) . .
O11A C10A C12A C13A 178.9(7) . .
N9A C10A C12A C13A 0.0(11) . .
O11A C10A C12A C17A -0.8(10) . .
N9A C10A C12A C17A -179.6(6) . .
C17A C12A C13A C14A 1.7(10) . .
C10A C12A C13A C14A -177.9(7) . .
C12A C13A C14A C15A -1.1(10) . .
C12A C13A C14A S18A 174.8(5) . .
C13A C14A C15A C16A 0.6(10) . .
S18A C14A C15A C16A -175.3(5) . .
C14A C15A C16A C17A -0.8(9) . .
C14A C15A C16A C23A 178.1(6) . .
C13A C12A C17A C16A -1.9(10) . .
C10A C12A C17A C16A 177.7(6) . .
C15A C16A C17A C12A 1.5(9) . .
C23A C16A C17A C12A -177.5(6) . .
C15A C16A C23A O22A -156.5(6) . .
C17A C16A C23A O22A 22.4(9) . .
C15A C16A C23A N24A 21.1(9) . .
C17A C16A C23A N24A -160.0(6) . .
N25A C26A C27A C28A 178.7(7) . .
N25A C26A C27A N32A 3.5(9) . .
N32A C27A C28A C29A 1.3(12) . .
C26A C27A C28A C29A -173.6(8) . .
C27A C28A C29A C30A -0.9(13) . .
C28A C29A C30A C31A 0.1(14) . .
C29A C30A C31A N32A 0.3(14) . .
C5A C6A N1A C2A 2.4(15) . .
C7A C6A N1A C2A -176.2(9) . .
C5A C6A N1A Zn1 178.2(9) . .
C7A C6A N1A Zn1 -0.3(10) . .
C3A C2A N1A C6A -0.5(15) . .
C3A C2A N1A Zn1 -175.6(8) . .
C6A C7A N8A N9A 177.1(7) . .
C6A C7A N8A Zn1 -0.7(11) . .
O11A C10A N9A N8A -4.0(10) . .
C12A C10A N9A N8A 174.8(6) . .
C7A N8A N9A C10A -178.7(8) . .
Zn1 N8A N9A C10A -0.9(8) . .
O22A C23A N24A N25A -2.9(9) . .
C16A C23A N24A N25A 179.8(5) . .
C27A C26A N25A N24A -174.2(6) . .
C27A C26A N25A Cu2 3.6(9) . .
C23A N24A N25A C26A 177.7(6) . .
C23A N24A N25A Cu2 -0.2(7) . .
C30A C31A N32A C27A 0.1(12) . .
C30A C31A N32A Cu2 -176.4(6) . .
C28A C27A N32A C31A -0.9(11) . .
C26A C27A N32A C31A 174.6(7) . .
C28A C27A N32A Cu2 176.3(6) . .
C26A C27A N32A Cu2 -8.2(8) . .
N9A C10A O11A Zn1 6.7(10) . .
C12A C10A O11A Zn1 -172.1(5) . .
N24A C23A O22A Cu2 4.3(8) . .
C16A C23A O22A Cu2 -178.5(4) . .
Na7 O19A S18A O20A 25.0(5) . .
Na7 O19A S18A O21A -103.0(4) . .
Na7 O19A S18A C14A 141.6(3) . .
Na7 O19A S18A Na6 -39.3(5) . .
Na2 O20A S18A O19A 40.2(8) . .
Na6 O20A S18A O19A -122.5(3) . .
Na2 O20A S18A O21A 169.4(6) . .
Na6 O20A S18A O21A 6.7(3) . .
Na2 O20A S18A C14A -76.4(7) . .
Na6 O20A S18A C14A 120.8(3) . .
Na2 O20A S18A Na6 162.7(8) . .
Na2 O20A S18A Na7 57.4(6) . .
Na6 O20A S18A Na7 -105.33(19) . .
Na6 O21A S18A O19A 123.0(3) . .
Na6 O21A S18A O20A -6.7(3) . .
Na6 O21A S18A C14A -121.2(3) . .
Na6 O21A S18A Na7 76.3(3) . .
C13A C14A S18A O19A 44.0(6) . .
C15A C14A S18A O19A -140.1(5) . .
C13A C14A S18A O20A 165.8(6) . .
C15A C14A S18A O20A -18.3(6) . .
C13A C14A S18A O21A -76.4(6) . .
C15A C14A S18A O21A 99.5(6) . .
C13A C14A S18A Na6 -135.1(5) . .
C15A C14A S18A Na6 40.8(6) . .
C13A C14A S18A Na7 80.8(6) . .
C15A C14A S18A Na7 -103.3(5) . .
N1B C2B C3B C4B -0.8(12) . .
C2B C3B C4B C5B 0.6(13) . .
C3B C4B C5B C6B 0.6(12) . .
C4B C5B C6B N1B -1.7(11) . .
C4B C5B C6B C7B -179.2(7) . .
N1B C6B C7B N8B -2.6(9) . .
C5B C6B C7B N8B 174.9(6) . .
O11B C10B C12B C13B 6.9(10) . .
N9B C10B C12B C13B -172.4(6) . .
O11B C10B C12B C17B -174.6(7) . .
N9B C10B C12B C17B 6.1(10) . .
C17B C12B C13B C14B 2.5(11) . .
C10B C12B C13B C14B -178.9(7) . .
C12B C13B C14B C15B 0.0(12) . .
C12B C13B C14B S18B 179.9(6) . .
C13B C14B C15B C16B -0.7(13) . .
S18B C14B C15B C16B 179.3(6) . .
C14B C15B C16B C17B -1.0(12) . .
C14B C15B C16B C23B -178.4(8) . .
C13B C12B C17B C16B -4.3(11) . .
C10B C12B C17B C16B 177.2(7) . .
C15B C16B C17B C12B 3.6(11) . .
C23B C16B C17B C12B -179.0(7) . .
C15B C16B C23B O22B 174.8(8) . .
C17B C16B C23B O22B -2.6(12) . .
C15B C16B C23B N24B -5.9(12) . .
C17B C16B C23B N24B 176.8(8) . .
N25B C26B C27B N32B -3(2) . .
N25B C26B C27B C28B 170.0(16) . .
N32B C27B C28B C29B -9(3) . .
C26B C27B C28B C29B 178.7(18) . .
C27B C28B C29B C30B 8(3) . .
C28B C29B C30B C31B -3(4) . .
C29B C30B C31B N32B -2(4) . .
C3B C2B N1B C6B -0.2(10) . .
C3B C2B N1B Cu2 179.6(5) . .
C5B C6B N1B C2B 1.5(10) . .
C7B C6B N1B C2B 179.0(6) . .
C5B C6B N1B Cu2 -178.3(5) . .
C7B C6B N1B Cu2 -0.9(7) . .
C6B C7B N8B N9B -179.5(6) . .
C6B C7B N8B Cu2 4.9(7) . .
O11B C10B N9B N8B 0.0(11) . .
C12B C10B N9B N8B 179.3(6) . .
C7B N8B N9B C10B -2.5(10) . .
Cu2 N8B N9B C10B 172.9(5) . .
O22B C23B N24B N25B 1.1(14) . .
C16B C23B N24B N25B -178.1(8) . .
C27B C26B N25B N24B -179.6(12) . .
C27B C26B N25B Zn3 6.7(19) . .
C23B N24B N25B C26B -177.8(12) . .
C23B N24B N25B Zn3 -3.9(11) . .
C28B C27B N32B C31B 3(3) . .
C26B C27B N32B C31B 176.3(16) . .
C28B C27B N32B Zn3 -174.1(15) . .
C26B C27B N32B Zn3 -1.1(18) . .
C30B C31B N32B C27B 2(3) . .
C30B C31B N32B Zn3 179.2(16) . .
N24B C23B O22B Zn3 2.0(12) . .
C16B C23B O22B Zn3 -178.8(6) . .
Na9B O19B S18B O20B 37.5(16) 1_545 .
Na10 O19B S18B O20B 126.4(5) 1_545 .
Na9B O19B S18B O21B -92.0(15) 1_545 .
Na10 O19B S18B O21B -3.1(5) 1_545 .
Na9B O19B S18B C14B 154.3(13) 1_545 .
Na10 O19B S18B C14B -116.8(4) 1_545 .
Na9B O19B S18B Na10 -88.9(13) 1_545 1_545
Na10 O21B S18B O19B 3.3(6) 1_545 .
Na10 O21B S18B O20B -128.6(5) 1_545 .
Na10 O21B S18B C14B 118.0(4) 1_545 .
C15B C14B S18B O19B -132.7(8) . .
C13B C14B S18B O19B 47.4(8) . .
C15B C14B S18B O20B -9.4(9) . .
C13B C14B S18B O20B 170.7(8) . .
C15B C14B S18B O21B 107.7(8) . .
C13B C14B S18B O21B -72.3(8) . .
C15B C14B S18B Na10 163.6(6) . 1_545
C13B C14B S18B Na10 -16.3(8) . 1_545
N1C C2C C3C C4C -4(2) . .
C2C C3C C4C C5C 8(2) . .
C3C C4C C5C C6C -8(2) . .
C4C C5C C6C N1C 2.5(17) . .
C4C C5C C6C C7C -176.8(11) . .
N1C C6C C7C N8C -0.3(13) . .
C5C C6C C7C N8C 179.1(9) . .
O11C C10C C12C C17C 16.4(12) . .
N9C C10C C12C C17C -161.3(8) . .
O11C C10C C12C C13C -164.7(8) . .
N9C C10C C12C C13C 17.6(12) . .
C17C C12C C13C C14C 1.0(12) . .
C10C C12C C13C C14C -178.0(8) . .
C12C C13C C14C C15C 0.5(14) . .
C12C C13C C14C S18C -177.7(7) . .
C13C C14C C15C C16C -1.9(13) . .
S18C C14C C15C C16C 176.3(6) . .
C14C C15C C16C C17C 1.9(12) . .
C14C C15C C16C C23C 178.0(8) . .
C15C C16C C17C C12C -0.6(13) . .
C23C C16C C17C C12C -176.6(8) . .
C13C C12C C17C C16C -0.9(12) . .
C10C C12C C17C C16C 178.0(8) . .
C17C C16C C23C O22C -3.1(12) . .
C15C C16C C23C O22C -179.1(8) . .
C17C C16C C23C N24C 178.6(8) . .
C15C C16C C23C N24C 2.5(12) . .
N25C C26C C27C N32C -4.8(14) . .
N25C C26C C27C C28C 172.9(10) . .
N32C C27C C28C C29C 2.9(16) . .
C26C C27C C28C C29C -174.8(10) . .
C27C C28C C29C C30C -0.7(19) . .
C28C C29C C30C C31C 0(2) . .
C29C C30C C31C N32C -1(2) . .
C3C C2C N1C C6C -0.7(18) . .
C3C C2C N1C Zn3 177.2(10) . .
C5C C6C N1C C2C 1.6(15) . .
C7C C6C N1C C2C -179.0(10) . .
C5C C6C N1C Zn3 -176.6(8) . .
C7C C6C N1C Zn3 2.7(11) . .
C6C C7C N8C N9C 179.4(8) . .
C6C C7C N8C Zn3 -2.7(11) . .
C7C N8C N9C C10C -178.1(8) . .
Zn3 N8C N9C C10C 4.0(9) . .
O11C C10C N9C N8C -0.1(12) . .
C12C C10C N9C N8C 177.3(7) . .
O22C C23C N24C N25C 3.3(12) . .
C16C C23C N24C N25C -178.6(7) . .
C27C C26C N25C N24C 179.6(8) . .
C27C C26C N25C Zn4 4.0(12) . .
C23C N24C N25C C26C 178.3(8) . .
C23C N24C N25C Zn4 -6.1(8) . .
C30C C31C N32C C27C 2.8(15) . .
C30C C31C N32C Zn4 171.3(8) . .
C28C C27C N32C C31C -4.0(15) . .
C26C C27C N32C C31C 173.6(10) . .
C28C C27C N32C Zn4 -174.4(9) . .
C26C C27C N32C Zn4 3.2(10) . .
N9C C10C O11C Zn3 -3.4(11) . .
C12C C10C O11C Zn3 179.1(5) . .
N24C C23C O22C Zn4 0.8(11) . .
C16C C23C O22C Zn4 -177.4(6) . .
Na6 O20C S18C O19C 104.8(11) . .
Na6 O20C S18C O21C -125.7(10) . .
Na6 O20C S18C C14C -11.3(13) . .
C13C C14C S18C O19C -168.7(8) . .
C15C C14C S18C O19C 12.9(9) . .
C13C C14C S18C O21C 70.1(9) . .
C15C C14C S18C O21C -108.2(8) . .
C13C C14C S18C O20C -49.0(9) . .
C15C C14C S18C O20C 132.7(8) . .
N1D C2D C3D C4D -1.9(17) . .
C2D C3D C4D C5D 0.7(17) . .
C3D C4D C5D C6D -0.1(17) . .
C4D C5D C6D N1D 0.6(15) . .
C4D C5D C6D C7D 179.3(10) . .
N1D C6D C7D N8D -3.1(12) . .
C5D C6D C7D N8D 178.1(8) . .
O11D C10D C12D C13D -170.2(8) . .
N9D C10D C12D C13D 8.3(11) . .
O11D C10D C12D C17D 4.1(11) . .
N9D C10D C12D C17D -177.4(6) . .
C17D C12D C13D C14D -2.1(12) . .
C10D C12D C13D C14D 172.0(8) . .
C12D C13D C14D C15D 3.8(13) . .
C12D C13D C14D S18D -171.4(6) . .
C13D C14D C15D C16D -2.0(13) . .
S18D C14D C15D C16D 173.2(6) . .
C14D C15D C16D C17D -1.6(12) . .
C14D C15D C16D C23D -175.6(7) . .
C13D C12D C17D C16D -1.4(11) . .
C10D C12D C17D C16D -176.0(7) . .
C15D C16D C17D C12D 3.3(11) . .
C23D C16D C17D C12D 177.7(7) . .
C15D C16D C23D O22D 173.2(7) . .
C17D C16D C23D O22D -0.9(10) . .
C15D C16D C23D N24D -2.5(12) . .
C17D C16D C23D N24D -176.6(7) . .
N25D C26D C27D C28D -174.0(8) . .
N25D C26D C27D N32D 4.9(11) . .
N32D C27D C28D C29D 1.2(15) . .
C26D C27D C28D C29D -179.9(9) . .
C27D C28D C29D C30D 0.6(17) . .
C28D C29D C30D C31D 0.0(17) . .
C29D C30D C31D N32D -2.8(16) . .
C3D C2D N1D C6D 2.5(15) . .
C3D C2D N1D Zn4 175.5(8) . .
C5D C6D N1D C2D -1.7(13) . .
C7D C6D N1D C2D 179.5(8) . .
C5D C6D N1D Zn4 -175.9(7) . .
C7D C6D N1D Zn4 5.3(9) . .
C6D C7D N8D N9D 178.5(7) . .
C6D C7D N8D Zn4 -1.2(10) . .
O11D C10D N9D N8D -0.3(10) . .
C12D C10D N9D N8D -178.7(6) . .
C7D N8D N9D C10D 179.3(7) . .
Zn4 N8D N9D C10D -1.0(7) . .
O22D C23D N24D N25D 0.1(10) . .
C16D C23D N24D N25D 175.6(6) . .
C27D C26D N25D N24D 178.5(7) . .
C27D C26D N25D Zn1 -0.2(10) . .
C23D N24D N25D C26D -179.6(7) . .
C23D N24D N25D Zn1 -0.8(8) . .
C30D C31D N32D C27D 4.6(14) . .
C30D C31D N32D Zn1 -170.5(7) . .
C28D C27D N32D C31D -3.7(12) . .
C26D C27D N32D C31D 177.3(8) . .
C28D C27D N32D Zn1 172.5(7) . .
C26D C27D N32D Zn1 -6.5(9) . .
N9D C10D O11D Zn4 1.4(10) . .
C12D C10D O11D Zn4 179.7(5) . .
N24D C23D O22D Zn1 0.5(9) . .
C16D C23D O22D Zn1 -175.0(5) . .
Na9A O20D S18D O19D -51.9(9) 1_545 .
Na9B O20D S18D O19D -86.7(7) 1_545 .
Na9A O20D S18D O21D 74.8(8) 1_545 .
Na9B O20D S18D O21D 40.0(6) 1_545 .
Na9A O20D S18D C14D -170.2(7) 1_545 .
Na9B O20D S18D C14D 155.0(5) 1_545 .
Na9A O20D S18D Na9B 34.8(5) 1_545 1_545
C13D C14D S18D O20D -21.5(8) . .
C15D C14D S18D O20D 163.0(7) . .
C13D C14D S18D O19D -143.5(7) . .
C15D C14D S18D O19D 41.1(8) . .
C13D C14D S18D O21D 97.5(7) . .
C15D C14D S18D O21D -77.9(8) . .
C13D C14D S18D Na9B -1.0(10) . 1_545
C15D C14D S18D Na9B -176.5(6) . 1_545
N1E C2E C3E C4E -1.0(15) . .
C2E C3E C4E C5E 3.4(15) . .
C3E C4E C5E C6E -2.6(14) . .
C4E C5E C6E N1E -0.6(12) . .
C4E C5E C6E C7E 179.2(8) . .
N1E C6E C7E N8E 1.2(10) . .
C5E C6E C7E N8E -178.7(7) . .
O11E C10E C12E C17E 11.3(10) . .
N9E C10E C12E C17E -168.1(7) . .
O11E C10E C12E C13E -171.0(7) . .
N9E C10E C12E C13E 9.6(11) . .
C17E C12E C13E C14E 0.0(11) . .
C10E C12E C13E C14E -177.7(7) . .
C12E C13E C14E C15E -1.5(12) . .
C12E C13E C14E S18E -177.8(6) . .
C13E C14E C15E C16E 2.8(11) . .
S18E C14E C15E C16E 179.0(6) . .
C14E C15E C16E C17E -2.7(11) . .
C14E C15E C16E C23E 178.2(7) . .
C15E C16E C17E C12E 1.2(12) . .
C23E C16E C17E C12E -179.6(7) . .
C13E C12E C17E C16E 0.1(11) . .
C10E C12E C17E C16E 177.9(7) . .
C17E C16E C23E O22E 6.3(11) . .
C15E C16E C23E O22E -174.5(7) . .
C17E C16E C23E N24E -171.5(7) . .
C15E C16E C23E N24E 7.7(11) . .
N25E C26E C27E C28E 179.6(11) . .
N25E C26E C27E N32E -4.7(14) . .
N32E C27E C28E C29E 4(2) . .
C26E C27E C28E C29E 179.0(13) . .
C27E C28E C29E C30E 2(2) . .
C28E C29E C30E C31E -4(2) . .
C29E C30E C31E N32E 1(2) . .
C3E C2E N1E C6E -2.3(12) . .
C3E C2E N1E Zn5 178.6(7) . .
C5E C6E N1E C2E 3.1(11) . .
C7E C6E N1E C2E -176.8(7) . .
C5E C6E N1E Zn5 -177.7(6) . .
C7E C6E N1E Zn5 2.5(8) . .
C6E C7E N8E N9E 178.9(6) . .
C6E C7E N8E Zn5 -4.7(9) . .
O11E C10E N9E N8E -0.8(10) . .
C12E C10E N9E N8E 178.6(6) . .
C7E N8E N9E C10E -179.1(6) . .
Zn5 N8E N9E C10E 4.6(7) . .
O22E C23E N24E N25E -0.1(12) . .
C16E C23E N24E N25E 177.5(7) . .
C27E C26E N25E N24E -178.8(8) . .
C27E C26E N25E Zn6 8.4(12) . .
C23E N24E N25E C26E -176.0(9) . .
C23E N24E N25E Zn6 -3.0(9) . .
C30E C31E N32E C27E 4.4(19) . .
C30E C31E N32E Zn6 -177.5(12) . .
C28E C27E N32E C31E -6.6(17) . .
C26E C27E N32E C31E 177.8(10) . .
C28E C27E N32E Zn6 174.9(10) . .
C26E C27E N32E Zn6 -0.7(11) . .
N9E C10E O11E Zn5 -3.0(9) . .
C12E C10E O11E Zn5 177.6(5) . .
N24E C23E O22E Zn6 3.0(11) . .
C16E C23E O22E Zn6 -174.6(5) . .
Na1 O21E S18E O20E 54.6(8) . .
Na1 O21E S18E O19E -174.4(7) . .
Na1 O21E S18E C14E -60.0(9) . .
Na8 O20E S18E O21E -13.9(6) . .
Na8 O20E S18E O19E -145.2(5) . .
Na8 O20E S18E C14E 100.7(5) . .
C15E C14E S18E O21E 151.5(6) . .
C13E C14E S18E O21E -32.1(7) . .
C15E C14E S18E O20E 31.4(8) . .
C13E C14E S18E O20E -152.2(7) . .
C15E C14E S18E O19E -88.2(7) . .
C13E C14E S18E O19E 88.2(7) . .
N1F C2F C3F C4F 0.8(17) . .
C2F C3F C4F C5F -1.7(19) . .
C3F C4F C5F C6F 0.7(18) . .
C4F C5F C6F N1F 1.3(16) . .
C4F C5F C6F C7F 179.0(11) . .
C5F C6F C7F N8F 178.8(10) . .
N1F C6F C7F N8F -3.3(14) . .
O11F C10F C12F C17F -3.4(9) . .
N9F C10F C12F C17F 176.7(7) . .
O11F C10F C12F C13F -177.7(7) . .
N9F C10F C12F C13F 2.4(10) . .
C17F C12F C13F C14F 0.2(11) . .
C10F C12F C13F C14F 174.3(7) . .
C12F C13F C14F C15F -1.1(12) . .
C12F C13F C14F S18F -176.2(6) . .
C13F C14F C15F C16F 0.7(12) . .
S18F C14F C15F C16F 175.9(6) . .
C14F C15F C16F C17F 0.5(11) . .
C14F C15F C16F C23F -176.6(7) . .
C15F C16F C17F C12F -1.3(11) . .
C23F C16F C17F C12F 175.8(7) . .
C13F C12F C17F C16F 1.0(11) . .
C10F C12F C17F C16F -173.3(7) . .
C17F C16F C23F O22F -1.1(11) . .
C15F C16F C23F O22F 175.9(7) . .
C17F C16F C23F N24F -178.0(7) . .
C15F C16F C23F N24F -1.0(11) . .
N25F C26F C27F C28F -173.3(9) . .
N25F C26F C27F N32F 6.1(11) . .
N32F C27F C28F C29F -3.1(15) . .
C26F C27F C28F C29F 176.4(9) . .
C27F C28F C29F C30F 2.8(16) . .
C28F C29F C30F C31F -0.4(18) . .
C29F C30F C31F N32F -2.0(17) . .
C3F C2F N1F C6F 1.1(14) . .
C3F C2F N1F Zn6 177.0(8) . .
C5F C6F N1F C2F -2.1(13) . .
C7F C6F N1F C2F 179.9(9) . .
C5F C6F N1F Zn6 -178.8(8) . .
C7F C6F N1F Zn6 3.2(10) . .
C6F C7F N8F N9F -176.9(8) . .
C6F C7F N8F Zn6 1.4(12) . .
O11F C10F N9F N8F 3.4(11) . .
C12F C10F N9F N8F -176.7(6) . .
C7F N8F N9F C10F 178.1(8) . .
Zn6 N8F N9F C10F -0.2(8) . .
O22F C23F N24F N25F -1.9(11) . .
C16F C23F N24F N25F 174.7(6) . .
C27F C26F N25F N24F 173.3(7) . .
C27F C26F N25F Zn7 -2.2(10) . .
C23F N24F N25F C26F -175.7(8) . .
C23F N24F N25F Zn7 -0.2(9) . .
C30F C31F N32F C27F 1.8(14) . .
C30F C31F N32F Zn7 -168.7(7) . .
C28F C27F N32F C31F 0.7(13) . .
C26F C27F N32F C31F -178.7(8) . .
C28F C27F N32F Zn7 172.8(8) . .
C26F C27F N32F Zn7 -6.6(9) . .
N9F C10F O11F Zn6 -4.6(9) . .
C12F C10F O11F Zn6 175.6(5) . .
N24F C23F O22F Zn7 2.9(10) . .
C16F C23F O22F Zn7 -173.7(5) . .
Na11 O21F S18F O19F 24.3(5) 1_545 .
Na12 O21F S18F O19F 130.5(4) 1_545 .
Na11 O21F S18F O20F -104.1(5) 1_545 .
Na12 O21F S18F O20F 2.1(5) 1_545 .
Na11 O21F S18F C14F 140.3(4) 1_545 .
Na12 O21F S18F C14F -113.4(4) 1_545 .
Na11 O21F S18F Na12 -106.3(4) 1_545 1_545
Na12 O21F S18F Na11 106.3(4) 1_545 1_545
Na11 O21F S18F Na4 -15.4(4) 1_545 1_545
Na12 O21F S18F Na4 90.9(4) 1_545 1_545
Na4 O19F S18F O21F -95.3(6) 1_545 .
Na11 O19F S18F O21F -21.6(5) 1_545 .
Na4 O19F S18F O20F 32.6(6) 1_545 .
Na11 O19F S18F O20F 106.3(4) 1_545 .
Na4 O19F S18F C14F 146.1(5) 1_545 .
Na11 O19F S18F C14F -140.2(4) 1_545 .
Na4 O19F S18F Na12 -19.6(9) 1_545 1_545
Na11 O19F S18F Na12 54.1(6) 1_545 1_545
Na4 O19F S18F Na11 -73.8(5) 1_545 1_545
Na11 O19F S18F Na4 73.8(5) 1_545 1_545
Na12 O20F S18F O21F -2.6(6) 1_545 .
Na5 O20F S18F O21F 145.5(6) 1_545 .
Na12 O20F S18F O19F -131.5(5) 1_545 .
Na5 O20F S18F O19F 16.6(7) 1_545 .
Na12 O20F S18F C14F 115.3(5) 1_545 .
Na5 O20F S18F C14F -96.7(6) 1_545 .
Na5 O20F S18F Na12 148.1(8) 1_545 1_545
Na12 O20F S18F Na11 -61.0(5) 1_545 1_545
Na5 O20F S18F Na11 87.1(6) 1_545 1_545
Na12 O20F S18F Na4 -112.6(4) 1_545 1_545
Na5 O20F S18F Na4 35.5(5) 1_545 1_545
C15F C14F S18F O21F 143.0(7) . .
C13F C14F S18F O21F -41.7(8) . .
C15F C14F S18F O19F -95.3(7) . .
C13F C14F S18F O19F 80.0(7) . .
C15F C14F S18F O20F 23.4(8) . .
C13F C14F S18F O20F -161.3(6) . .
C15F C14F S18F Na12 73.3(8) . 1_545
C13F C14F S18F Na12 -111.4(7) . 1_545
C15F C14F S18F Na11 -162.1(5) . 1_545
C13F C14F S18F Na11 13.3(9) . 1_545
C15F C14F S18F Na4 -68.3(7) . 1_545
C13F C14F S18F Na4 107.0(7) . 1_545
N1G C2G C3G C4G 2(3) . .
C2G C3G C4G C5G 1(2) . .
C3G C4G C5G C6G -1(2) . .
C4G C5G C6G N1G -2.2(19) . .
C4G C5G C6G C7G -177.6(13) . .
N1G C6G C7G N8G 7.5(14) . .
C5G C6G C7G N8G -176.9(11) . .
O11G C10G C12G C17G -0.2(11) . .
N9G C10G C12G C17G -179.0(7) . .
O11G C10G C12G C13G 176.7(8) . .
N9G C10G C12G C13G -2.1(12) . .
C17G C12G C13G C14G 0.3(11) . .
C10G C12G C13G C14G -176.6(8) . .
C12G C13G C14G C15G -1.2(12) . .
C12G C13G C14G S18G 176.8(6) . .
C13G C14G C15G C16G 0.6(11) . .
S18G C14G C15G C16G -177.4(6) . .
C14G C15G C16G C17G 0.8(10) . .
C14G C15G C16G C23G 176.9(7) . .
C15G C16G C17G C12G -1.7(11) . .
C23G C16G C17G C12G -177.9(7) . .
C13G C12G C17G C16G 1.2(11) . .
C10G C12G C17G C16G 178.3(7) . .
C17G C16G C23G O22G 18.6(10) . .
C15G C16G C23G O22G -157.4(7) . .
C17G C16G C23G N24G -159.6(7) . .
C15G C16G C23G N24G 24.3(10) . .
N25G C26G C27G C28G -179.1(7) . .
N25G C26G C27G N32G 2.1(9) . .
N32G C27G C28G C29G 0.8(12) . .
C26G C27G C28G C29G -177.9(8) . .
C27G C28G C29G C30G 2.6(14) . .
C28G C29G C30G C31G -2.7(16) . .
C29G C30G C31G N32G -0.6(17) . .
C3G C2G N1G C6G -6(2) . .
C3G C2G N1G Zn7 -171.5(12) . .
C5G C6G N1G C2G 5.7(16) . .
C7G C6G N1G C2G -178.5(11) . .
C5G C6G N1G Zn7 173.7(9) . .
C7G C6G N1G Zn7 -10.5(11) . .
C6G C7G N8G N9G 175.7(8) . .
C6G C7G N8G Zn7 0.2(12) . .
C7G N8G N9G C10G -174.2(8) . .
Zn7 N8G N9G C10G 1.3(9) . .
O11G C10G N9G N8G -2.2(11) . .
C12G C10G N9G N8G 176.6(7) . .
O22G C23G N24G N25G 3.0(9) . .
C16G C23G N24G N25G -178.9(6) . .
C27G C26G N25G N24G -174.7(6) . .
C27G C26G N25G Cu8 5.5(8) . .
C23G N24G N25G C26G 174.6(6) . .
C23G N24G N25G Cu8 -5.6(7) . .
C30G C31G N32G C27G 3.8(15) . .
C30G C31G N32G Cu8 -172.8(8) . .
C28G C27G N32G C31G -3.9(12) . .
C26G C27G N32G C31G 174.9(8) . .
C28G C27G N32G Cu8 173.3(6) . .
C26G C27G N32G Cu8 -7.9(7) . .
N9G C10G O11G Zn7 1.9(10) . .
C12G C10G O11G Zn7 -176.8(6) . .
N24G C23G O22G Cu8 0.8(8) . .
C16G C23G O22G Cu8 -177.4(5) . .
Na3 O21G S18G O20G -53.8(9) . .
Na3 O21G S18G O19G 75.9(8) . .
Na3 O21G S18G C14G -169.2(7) . .
Na3 O21G S18G Na8 -10.4(10) . .
Na8 O20G S18G O21G 114.3(5) . .
Na8 O20G S18G O19G -17.4(5) . .
Na8 O20G S18G C14G -131.6(4) . .
Na1 O19G S18G O21G -21.7(7) . .
Na1 O19G S18G O20G 107.7(5) . .
Na1 O19G S18G C14G -136.7(5) . .
Na1 O19G S18G Na8 96.2(5) . .
C13G C14G S18G O21G 122.0(8) . .
C15G C14G S18G O21G -60.0(7) . .
C13G C14G S18G O20G 3.6(8) . .
C15G C14G S18G O20G -178.4(6) . .
C13G C14G S18G O19G -115.5(7) . .
C15G C14G S18G O19G 62.5(7) . .
C13G C14G S18G Na8 -34.7(8) . .
C15G C14G S18G Na8 143.4(5) . .
N1H C2H C3H C4H -1.2(15) . .
C2H C3H C4H C5H 1.5(14) . .
C3H C4H C5H C6H -0.7(13) . .
C4H C5H C6H N1H -0.6(12) . .
C4H C5H C6H C7H -179.7(8) . .
N1H C6H C7H N8H 1.2(10) . .
C5H C6H C7H N8H -179.7(7) . .
O11H C10H C12H C17H 174.7(7) . .
N9H C10H C12H C17H -5.2(9) . .
O11H C10H C12H C13H -4.0(10) . .
N9H C10H C12H C13H 176.0(6) . .
C17H C12H C13H C14H -0.1(10) . .
C10H C12H C13H C14H 178.7(6) . .
C12H C13H C14H C15H -0.2(11) . .
C12H C13H C14H S18H 178.8(5) . .
C13H C14H C15H C16H 2.0(11) . .
S18H C14H C15H C16H -176.9(5) . .
C14H C15H C16H C17H -3.5(10) . .
C14H C15H C16H C23H -178.5(6) . .
C15H C16H C17H C12H 3.3(10) . .
C23H C16H C17H C12H 178.5(6) . .
C13H C12H C17H C16H -1.5(9) . .
C10H C12H C17H C16H 179.8(6) . .
C17H C16H C23H O22H -3.0(9) . .
C15H C16H C23H O22H 172.0(6) . .
C17H C16H C23H N24H 177.8(6) . .
C15H C16H C23H N24H -7.2(10) . .
N25H C26H C27H N32H 2.7(12) . .
N25H C26H C27H C28H -176.0(10) . .
N32H C27H C28H C29H -3.6(18) . .
C26H C27H C28H C29H 175.0(11) . .
C27H C28H C29H C30H 4(2) . .
C28H C29H C30H C31H -5(3) . .
C29H C30H C31H N32H 5(3) . .
C3H C2H N1H C6H -0.1(13) . .
C3H C2H N1H Cu8 -176.9(7) . .
C5H C6H N1H C2H 1.1(11) . .
C7H C6H N1H C2H -179.9(7) . .
C5H C6H N1H Cu8 178.5(6) . .
C7H C6H N1H Cu8 -2.4(8) . .
C6H C7H N8H N9H 179.6(6) . .
C6H C7H N8H Cu8 0.9(9) . .
O11H C10H N9H N8H 2.0(11) . .
C12H C10H N9H N8H -178.1(6) . .
C7H N8H N9H C10H 4.8(11) . .
Cu8 N8H N9H C10H -176.5(5) . .
O22H C23H N24H N25H -2.2(10) . .
C16H C23H N24H N25H 176.8(6) . .
C27H C26H N25H N24H 178.6(7) . .
C27H C26H N25H Zn5 1.8(11) . .
C23H N24H N25H C26H -173.3(7) . .
C23H N24H N25H Zn5 3.5(8) . .
C30H C31H N32H C27H -3.6(19) . .
C30H C31H N32H Zn5 -171.7(12) . .
C28H C27H N32H C31H 3.3(15) . .
C26H C27H N32H C31H -175.4(9) . .
C28H C27H N32H Zn5 173.5(9) . .
C26H C27H N32H Zn5 -5.2(10) . .
N24H C23H O22H Zn5 0.0(8) . .
C16H C23H O22H Zn5 -179.1(4) . .
Na4 O19H S18H O20H -148.2(6) 1_545 .
Na11 O19H S18H O20H 1.3(5) 1_545 .
Na4 O19H S18H O21H 81.6(7) 1_545 .
Na11 O19H S18H O21H -129.0(4) 1_545 .
Na4 O19H S18H C14H -32.3(8) 1_545 .
Na11 O19H S18H C14H 117.1(4) 1_545 .
C15H C14H S18H O20H -23.5(7) . .
C13H C14H S18H O20H 157.6(6) . .
C15H C14H S18H O21H 95.8(7) . .
C13H C14H S18H O21H -83.1(6) . .
C15H C14H S18H O19H -144.5(6) . .
C13H C14H S18H O19H 36.6(7) . .
N1I C2I C3I C4I 6(2) . .
C2I C3I C4I C5I -5(2) . .
C3I C4I C5I C6I 4(2) . .
C4I C5I C6I N1I -4(2) . .
C4I C5I C6I C7I 177.6(13) . .
N1I C6I C7I N8I 3.6(15) . .
C5I C6I C7I N8I -177.6(12) . .
O11I C10I C12I C13I 170.8(7) . .
N9I C10I C12I C13I -5.9(11) . .
O11I C10I C12I C17I -5.3(10) . .
N9I C10I C12I C17I 178.0(7) . .
C17I C12I C13I C14I 0.7(10) . .
C10I C12I C13I C14I -175.3(7) . .
C12I C13I C14I C15I 0.0(10) . .
C12I C13I C14I S18I 172.8(5) . .
C13I C14I C15I C16I -0.5(11) . .
S18I C14I C15I C16I -173.3(5) . .
C14I C15I C16I C17I 0.3(10) . .
C14I C15I C16I C23I 176.2(6) . .
C15I C16I C17I C12I 0.4(11) . .
C23I C16I C17I C12I -175.7(6) . .
C13I C12I C17I C16I -0.9(11) . .
C10I C12I C17I C16I 175.4(7) . .
C17I C16I C23I O22I 14.0(10) . .
C15I C16I C23I O22I -162.0(6) . .
C17I C16I C23I N24I -169.6(7) . .
C15I C16I C23I N24I 14.4(10) . .
N25I C26I C27I C28I 177.7(7) . .
N25I C26I C27I N32I 1.5(9) . .
N32I C27I C28I C29I -0.9(11) . .
C26I C27I C28I C29I -176.8(7) . .
C27I C28I C29I C30I 2.8(12) . .
C28I C29I C30I C31I -3.7(14) . .
C29I C30I C31I N32I 2.6(14) . .
C5I C6I N1I C2I 5.0(18) . .
C7I C6I N1I C2I -176.2(11) . .
C5I C6I N1I Zn9 175.8(10) . .
C7I C6I N1I Zn9 -5.4(12) . .
C3I C2I N1I C6I -6.0(18) . .
C3I C2I N1I Zn9 -175.3(10) . .
C6I C7I N8I N9I 179.1(9) . .
C6I C7I N8I Zn9 0.5(13) . .
O11I C10I N9I N8I 1.8(11) . .
C12I C10I N9I N8I 178.1(7) . .
C7I N8I N9I C10I -172.9(9) . .
Zn9 N8I N9I C10I 5.7(9) . .
O22I C23I N24I N25I -1.4(10) . .
C16I C23I N24I N25I -177.5(6) . .
C27I C26I N25I N24I -174.4(6) . .
C27I C26I N25I Cu10 3.7(8) . .
C23I N24I N25I C26I 176.3(7) . .
C23I N24I N25I Cu10 -1.8(7) . .
C30I C31I N32I C27I -0.7(12) . .
C30I C31I N32I Cu10 -178.5(6) . .
C28I C27I N32I C31I -0.1(11) . .
C26I C27I N32I C31I 176.2(7) . .
C28I C27I N32I Cu10 178.0(6) . .
C26I C27I N32I Cu10 -5.7(7) . .
N9I C10I O11I Zn9 -7.5(10) . .
C12I C10I O11I Zn9 176.1(5) . .
N24I C23I O22I Cu10 3.8(9) . .
C16I C23I O22I Cu10 180.0(5) . .
Na8 O19I S18I O21I -89.7(6) . .
Na8 O19I S18I O20I 37.5(6) . .
Na8 O19I S18I C14I 154.6(5) . .
Na8 O19I S18I Na3 -38.9(7) . .
Na3 O21I S18I O19I 120.1(3) . .
Na3 O21I S18I O20I -8.7(4) . .
Na3 O21I S18I C14I -122.6(3) . .
Na1 O20I S18I O19I 24.3(9) . .
Na3 O20I S18I O19I -121.3(3) . .
Na1 O20I S18I O21I 152.4(7) . .
Na3 O20I S18I O21I 6.8(3) . .
Na1 O20I S18I C14I -94.1(8) . .
Na3 O20I S18I C14I 120.3(3) . .
Na1 O20I S18I Na3 145.6(9) . .
C15I C14I S18I O19I -132.3(6) . .
C13I C14I S18I O19I 54.7(7) . .
C15I C14I S18I O21I 107.3(6) . .
C13I C14I S18I O21I -65.7(6) . .
C15I C14I S18I O20I -10.1(7) . .
C13I C14I S18I O20I 176.9(6) . .
C15I C14I S18I Na3 60.7(6) . .
C13I C14I S18I Na3 -112.3(5) . .
N1J C2J C3J C4J 0.0(14) . .
C2J C3J C4J C5J -0.7(14) . .
C3J C4J C5J C6J 1.0(13) . .
C4J C5J C6J N1J -0.8(12) . .
C4J C5J C6J C7J -179.2(8) . .
C5J C6J C7J N8J 176.2(8) . .
N1J C6J C7J N8J -2.2(11) . .
O11J C10J C12J C13J -2.2(12) . .
N9J C10J C12J C13J -178.9(8) . .
O11J C10J C12J C17J 178.0(8) . .
N9J C10J C12J C17J 1.3(12) . .
C17J C12J C13J C14J 0.6(12) . .
C10J C12J C13J C14J -179.2(8) . .
C12J C13J C14J C15J 1.5(14) . .
C12J C13J C14J S18J -178.4(7) . .
C13J C14J C15J C16J -1.4(14) . .
S18J C14J C15J C16J 178.4(6) . .
C14J C15J C16J C17J -0.7(12) . .
C14J C15J C16J C23J -176.0(8) . .
C15J C16J C17J C12J 2.7(11) . .
C23J C16J C17J C12J 178.2(7) . .
C13J C12J C17J C16J -2.7(11) . .
C10J C12J C17J C16J 177.1(7) . .
C17J C16J C23J O22J 1.1(10) . .
C15J C16J C23J O22J 176.5(7) . .
C17J C16J C23J N24J -177.5(7) . .
C15J C16J C23J N24J -2.1(11) . .
N25J C26J C27J N32J -0.8(12) . .
N25J C26J C27J C28J -177.2(9) . .
N32J C27J C28J C29J -2.1(16) . .
C26J C27J C28J C29J 174.2(10) . .
C27J C28J C29J C30J 4.6(18) . .
C28J C29J C30J C31J -4.6(19) . .
C29J C30J C31J N32J 2.3(18) . .
C3J C2J N1J C6J 0.2(12) . .
C3J C2J N1J Cu10 177.8(7) . .
C5J C6J N1J C2J 0.2(10) . .
C7J C6J N1J C2J 178.6(7) . .
C5J C6J N1J Cu10 -177.9(6) . .
C7J C6J N1J Cu10 0.5(8) . .
C6J C7J N8J N9J -176.5(9) . .
C6J C7J N8J Cu10 2.7(10) . .
C7J N8J N9J C10J -11.2(17) . .
Cu10 N8J N9J C10J 169.5(8) . .
O11J C10J N9J N8J 8.9(16) . .
C12J C10J N9J N8J -174.3(9) . .
O22J C23J N24J N25J 1.2(11) . .
C16J C23J N24J N25J 179.6(6) . .
C27J C26J N25J N24J 177.5(7) . .
C27J C26J N25J Zn11 3.0(11) . .
C23J N24J N25J C26J -178.4(8) . .
C23J N24J N25J Zn11 -3.7(8) . .
C30J C31J N32J C27J 0.2(15) . .
C30J C31J N32J Zn11 -174.3(9) . .
C28J C27J N32J C31J -0.4(13) . .
C26J C27J N32J C31J -176.9(8) . .
C28J C27J N32J Zn11 175.2(8) . .
C26J C27J N32J Zn11 -1.3(9) . .
N24J C23J O22J Zn11 1.7(10) . .
C16J C23J O22J Zn11 -176.7(5) . .
Na10 O19J S18J O20J -18(3) . .
Na9B O19J S18J O20J 119.0(5) . .
Na10 O19J S18J O21J -146(2) . .
Na9B O19J S18J O21J -9.6(5) . .
Na10 O19J S18J C14J 101(2) . .
Na9B O19J S18J C14J -122.5(4) . .
Na10 O19J S18J Na9B -137(2) . .
Na10 O19J S18J Na9A -147(2) . .
Na9B O19J S18J Na9A -10.6(3) . .
Na9A O21J S18J O20J -132.7(5) . .
Na9B O21J S18J O20J -121.5(4) . .
Na9A O21J S18J O19J -1.7(6) . .
Na9B O21J S18J O19J 9.5(5) . .
Na9A O21J S18J C14J 112.6(5) . .
Na9B O21J S18J C14J 123.8(4) . .
Na9A O21J S18J Na9B -11.2(4) . .
Na9B O21J S18J Na9A 11.2(4) . .
C13J C14J S18J O20J 144.7(9) . .
C15J C14J S18J O20J -35.2(10) . .
C13J C14J S18J O19J 19.4(10) . .
C15J C14J S18J O19J -160.5(8) . .
C13J C14J S18J O21J -96.3(8) . .
C15J C14J S18J O21J 83.8(8) . .
C13J C14J S18J Na9B -39.0(10) . .
C15J C14J S18J Na9B 141.1(7) . .
C13J C14J S18J Na9A -60.1(9) . .
C15J C14J S18J Na9A 120.0(7) . .
N1K C2K C3K C4K 0.5(16) . .
C2K C3K C4K C5K -1.6(15) . .
C3K C4K C5K C6K 1.8(13) . .
C4K C5K C6K N1K -1.0(11) . .
C4K C5K C6K C7K 178.8(7) . .
N1K C6K C7K N8K -2.8(9) . .
C5K C6K C7K N8K 177.4(7) . .
O11K C10K C12K C17K 8.7(9) . .
N9K C10K C12K C17K -170.8(7) . .
O11K C10K C12K C13K -173.8(7) . .
N9K C10K C12K C13K 6.8(10) . .
C17K C12K C13K C14K -1.6(11) . .
C10K C12K C13K C14K -179.2(7) . .
C12K C13K C14K C15K 0.4(13) . .
C12K C13K C14K S18K -179.4(6) . .
C13K C14K C15K C16K 0.9(13) . .
S18K C14K C15K C16K -179.2(6) . .
C14K C15K C16K C17K -1.0(12) . .
C14K C15K C16K C23K 176.3(8) . .
C13K C12K C17K C16K 1.6(11) . .
C10K C12K C17K C16K 179.3(7) . .
C15K C16K C17K C12K -0.3(11) . .
C23K C16K C17K C12K -177.8(7) . .
C17K C16K C23K O22K -2.4(11) . .
C15K C16K C23K O22K -179.7(8) . .
C17K C16K C23K N24K 177.7(7) . .
C15K C16K C23K N24K 0.4(12) . .
N25K C26K C27K N32K -0.5(11) . .
N25K C26K C27K C28K 179.9(8) . .
N32K C27K C28K C29K -3.3(13) . .
C26K C27K C28K C29K 176.3(8) . .
C27K C28K C29K C30K 1.8(14) . .
C28K C29K C30K C31K -1.1(15) . .
C29K C30K C31K N32K 1.9(16) . .
C3K C2K N1K C6K 0.3(13) . .
C3K C2K N1K Zn11 176.2(7) . .
C5K C6K N1K C2K -0.1(10) . .
C7K C6K N1K C2K -179.9(7) . .
C5K C6K N1K Zn11 -176.5(5) . .
C7K C6K N1K Zn11 3.7(7) . .
C6K C7K N8K N9K -177.6(6) . .
C6K C7K N8K Zn11 0.3(8) . .
O11K C10K N9K N8K 1.1(9) . .
C12K C10K N9K N8K -179.5(6) . .
C7K N8K N9K C10K -178.2(6) . .
Zn11 N8K N9K C10K 3.9(7) . .
O22K C23K N24K N25K -0.2(10) . .
C16K C23K N24K N25K 179.8(7) . .
C27K C26K N25K N24K 177.3(7) . .
C27K C26K N25K Zn12 -6.3(10) . .
C23K N24K N25K C26K 173.7(7) . .
C23K N24K N25K Zn12 -2.7(8) . .
C30K C31K N32K C27K -3.2(14) . .
C30K C31K N32K Zn12 174.5(7) . .
C28K C27K N32K C31K 3.9(12) . .
C26K C27K N32K C31K -175.7(8) . .
C28K C27K N32K Zn12 -174.2(7) . .
C26K C27K N32K Zn12 6.2(9) . .
N9K C10K O11K Zn11 -5.1(9) . .
C12K C10K O11K Zn11 175.5(5) . .
N24K C23K O22K Zn12 2.7(10) . .
C16K C23K O22K Zn12 -177.2(5) . .
Na3 O21K S18K O19K -146.1(10) . .
Na3 O21K S18K O20K 84.9(10) . .
Na3 O21K S18K C14K -30.8(11) . .
C13K C14K S18K O19K 102.0(9) . .
C15K C14K S18K O19K -77.9(10) . .
C13K C14K S18K O20K -139.5(8) . .
C15K C14K S18K O20K 40.7(9) . .
C13K C14K S18K O21K -19.0(9) . .
C15K C14K S18K O21K 161.1(7) . .
N1L C2L C3L C4L -12(3) . .
C2L C3L C4L C5L 6(3) . .
C3L C4L C5L C6L -2(2) . .
C4L C5L C6L N1L 1(2) . .
C4L C5L C6L C7L -176.5(14) . .
N1L C6L C7L N8L 0.9(18) . .
C5L C6L C7L N8L 179.0(13) . .
O11L C10L C12L C17L -6.8(10) . .
N9L C10L C12L C17L 172.5(7) . .
O11L C10L C12L C13L 179.0(9) . .
N9L C10L C12L C13L -1.6(12) . .
C17L C12L C13L C14L -0.6(15) . .
C10L C12L C13L C14L 173.5(10) . .
C12L C13L C14L C15L 0.3(19) . .
C12L C13L C14L S18L -175.6(8) . .
C13L C14L C15L C16L -0.1(19) . .
S18L C14L C15L C16L 175.9(8) . .
C14L C15L C16L C17L 0.2(15) . .
C14L C15L C16L C23L -175.8(9) . .
C13L C12L C17L C16L 0.7(12) . .
C10L C12L C17L C16L -173.9(7) . .
C15L C16L C17L C12L -0.5(12) . .
C23L C16L C17L C12L 175.7(7) . .
C15L C16L C23L O22L 170.5(9) . .
C17L C16L C23L O22L -5.5(11) . .
C15L C16L C23L N24L -8.7(13) . .
C17L C16L C23L N24L 175.2(7) . .
N25L C26L C27L N32L 4.2(12) . .
N25L C26L C27L C28L -174.4(9) . .
N32L C27L C28L C29L -2.9(16) . .
C26L C27L C28L C29L 175.7(9) . .
C27L C28L C29L C30L 3.6(16) . .
C28L C29L C30L C31L -3.3(16) . .
C29L C30L C31L N32L 2.2(17) . .
C3L C2L N1L C6L 12(2) . .
C3L C2L N1L Zn12 -177.1(13) . .
C5L C6L N1L C2L -7(2) . .
C7L C6L N1L C2L 171.3(14) . .
C5L C6L N1L Zn12 -179.1(10) . .
C7L C6L N1L Zn12 -1.1(13) . .
C6L C7L N8L N9L 177.9(10) . .
C6L C7L N8L Zn12 -0.2(16) . .
O11L C10L N9L N8L 3.5(12) . .
C12L C10L N9L N8L -175.7(6) . .
C7L N8L N9L C10L 175.6(10) . .
Zn12 N8L N9L C10L -6.3(9) . .
O22L C23L N24L N25L -1.2(12) . .
C16L C23L N24L N25L 178.0(7) . .
C27L C26L N25L N24L 177.9(7) . .
C27L C26L N25L Zn9 -5.1(11) . .
C23L N24L N25L C26L -179.9(8) . .
C23L N24L N25L Zn9 3.0(9) . .
C30L C31L N32L C27L -1.2(15) . .
C30L C31L N32L Zn9 -175.9(8) . .
C28L C27L N32L C31L 1.6(14) . .
C26L C27L N32L C31L -177.0(9) . .
C28L C27L N32L Zn9 177.1(8) . .
C26L C27L N32L Zn9 -1.5(10) . .
N9L C10L O11L Zn12 0.7(11) . .
C12L C10L O11L Zn12 179.9(5) . .
N24L C23L O22L Zn9 -1.0(11) . .
C16L C23L O22L Zn9 179.8(5) . .
Na10 O19L S18L O20L 85.2(12) . .
Na10 O19L S18L O21L -46.0(13) . .
Na10 O19L S18L C14L -160.1(10) . .
C13L C14L S18L O20L -160.9(13) . .
C15L C14L S18L O20L 22.9(15) . .
C13L C14L S18L O21L -27.7(14) . .
C15L C14L S18L O21L 156.1(12) . .
C13L C14L S18L O19L 87.7(13) . .
C15L C14L S18L O19L -88.4(12) . .
C13L C14L S18L Na10 73.8(13) . .
C15L C14L S18L Na10 -102.4(10) . .
N1M C2M C3M C4M -0.7(13) . .
C2M C3M C4M C5M 2.0(13) . .
C3M C4M C5M C6M -2.7(12) . .
C4M C5M C6M N1M 2.3(11) . .
C4M C5M C6M C7M 179.0(7) . .
N1M C6M C7M N8M -1.0(9) . .
C5M C6M C7M N8M -177.9(7) . .
O11M C10M C12M C13M -169.0(6) . .
N9M C10M C12M C13M 13.2(9) . .
O11M C10M C12M C17M 12.1(9) . .
N9M C10M C12M C17M -165.7(6) . .
C17M C12M C13M C14M 1.6(10) . .
C10M C12M C13M C14M -177.3(6) . .
C12M C13M C14M C15M -0.8(11) . .
C12M C13M C14M S18M -177.9(5) . .
C13M C14M C15M C16M 0.2(11) . .
S18M C14M C15M C16M 177.3(5) . .
C14M C15M C16M C17M -0.6(10) . .
C14M C15M C16M C23M 178.7(7) . .
C15M C16M C17M C12M 1.5(10) . .
C23M C16M C17M C12M -177.8(6) . .
C13M C12M C17M C16M -2.0(10) . .
C10M C12M C17M C16M 176.9(6) . .
C15M C16M C23M O22M -171.6(7) . .
C17M C16M C23M O22M 7.7(10) . .
C15M C16M C23M N24M 6.6(10) . .
C17M C16M C23M N24M -174.1(6) . .
N25M C26M C27M N32M -2.8(13) . .
N25M C26M C27M C28M 178.9(10) . .
N32M C27M C28M C29M 4(2) . .
C26M C27M C28M C29M -177.9(13) . .
C27M C28M C29M C30M -3(3) . .
C28M C29M C30M C31M 1(3) . .
C29M C30M C31M N32M 0(2) . .
C3M C2M N1M C6M 0.2(11) . .
C3M C2M N1M Zn13 -179.4(6) . .
C5M C6M N1M C2M -1.0(10) . .
C7M C6M N1M C2M -178.0(6) . .
C5M C6M N1M Zn13 178.7(6) . .
C7M C6M N1M Zn13 1.7(7) . .
C6M C7M N8M N9M 179.4(6) . .
C6M C7M N8M Zn13 -0.4(8) . .
O11M C10M N9M N8M -0.8(9) . .
C12M C10M N9M N8M 176.8(5) . .
C7M N8M N9M C10M -176.2(6) . .
Zn13 N8M N9M C10M 3.6(7) . .
O22M C23M N24M N25M -3.4(10) . .
C16M C23M N24M N25M 178.6(6) . .
C27M C26M N25M N24M 176.9(7) . .
C27M C26M N25M Zn14 0.9(11) . .
C23M N24M N25M C26M -178.7(7) . .
C23M N24M N25M Zn14 -2.6(7) . .
C28M C27M N32M C31M -3.5(16) . .
C26M C27M N32M C31M 178.2(10) . .
C28M C27M N32M Zn14 -178.6(9) . .
C26M C27M N32M Zn14 3.2(11) . .
C30M C31M N32M C27M 1.7(17) . .
C30M C31M N32M Zn14 176.0(10) . .
N9M C10M O11M Zn13 -2.0(8) . .
C12M C10M O11M Zn13 -179.6(4) . .
N24M C23M O22M Zn14 7.4(9) . .
C16M C23M O22M Zn14 -174.7(5) . .
Na2 O21M S18M O20M 60.3(9) . .
Na2 O21M S18M O19M -171.3(8) . .
Na2 O21M S18M C14M -55.4(9) . .
Na2 O21M S18M Na7 47.2(8) . .
Na7 O20M S18M O21M -21.0(5) . .
Na7 O20M S18M O19M -149.4(4) . .
Na7 O20M S18M C14M 94.6(4) . .
C13M C14M S18M O21M -30.7(7) . .
C15M C14M S18M O21M 152.1(6) . .
C13M C14M S18M O20M -151.1(6) . .
C15M C14M S18M O20M 31.7(7) . .
C13M C14M S18M O19M 89.0(7) . .
C15M C14M S18M O19M -88.1(7) . .
C13M C14M S18M Na7 -111.5(6) . .
C15M C14M S18M Na7 71.4(6) . .
N1N C2N C3N C4N -3(2) . .
C2N C3N C4N C5N 1(2) . .
C3N C4N C5N C6N 0(2) . .
C4N C5N C6N N1N 1.0(17) . .
C4N C5N C6N C7N -180.0(11) . .
N1N C6N C7N N8N -3.7(13) . .
C5N C6N C7N N8N 177.2(10) . .
O11N C10N C12N C17N 3.8(10) . .
N9N C10N C12N C17N -179.9(7) . .
O11N C10N C12N C13N -171.7(7) . .
N9N C10N C12N C13N 4.6(10) . .
C17N C12N C13N C14N -1.6(10) . .
C10N C12N C13N C14N 173.8(7) . .
C12N C13N C14N C15N -0.5(11) . .
C12N C13N C14N S18N -174.8(5) . .
C13N C14N C15N C16N 0.8(11) . .
S18N C14N C15N C16N 175.0(5) . .
C14N C15N C16N C17N 1.0(10) . .
C14N C15N C16N C23N -173.0(7) . .
C13N C12N C17N C16N 3.6(10) . .
C10N C12N C17N C16N -172.1(6) . .
C15N C16N C17N C12N -3.3(10) . .
C23N C16N C17N C12N 171.2(6) . .
C17N C16N C23N O22N -5.1(10) . .
C15N C16N C23N O22N 168.9(7) . .
C17N C16N C23N N24N -179.7(6) . .
C15N C16N C23N N24N -5.7(10) . .
N25N C26N C27N C28N -175.8(11) . .
N25N C26N C27N N32N 1.6(14) . .
N32N C27N C28N C29N 3(2) . .
C26N C27N C28N C29N -179.6(15) . .
C27N C28N C29N C30N -7(3) . .
C28N C29N C30N C31N 5(3) . .
C29N C30N C31N N32N 0(3) . .
C5N C6N N1N C2N -2.8(15) . .
C7N C6N N1N C2N 178.1(10) . .
C5N C6N N1N Zn14 -177.1(8) . .
C7N C6N N1N Zn14 3.8(10) . .
C3N C2N N1N C6N 3.7(18) . .
C3N C2N N1N Zn14 176.7(10) . .
C6N C7N N8N N9N -178.0(8) . .
C6N C7N N8N Zn14 1.4(12) . .
O11N C10N N9N N8N 0.8(10) . .
C12N C10N N9N N8N -175.2(6) . .
C7N N8N N9N C10N 178.3(8) . .
Zn14 N8N N9N C10N -1.0(8) . .
O22N C23N N24N N25N -1.0(10) . .
C16N C23N N24N N25N 173.2(6) . .
C27N C26N N25N N24N 174.8(8) . .
C27N C26N N25N Zn15 -0.5(12) . .
C23N N24N N25N C26N -179.2(8) . .
C23N N24N N25N Zn15 -3.9(8) . .
C30N C31N N32N C27N -4(2) . .
C30N C31N N32N Zn15 -176.0(12) . .
C28N C27N N32N C31N 2.2(17) . .
C26N C27N N32N C31N -175.3(10) . .
C28N C27N N32N Zn15 175.7(9) . .
C26N C27N N32N Zn15 -1.8(12) . .
N9N C10N O11N Zn14 -0.3(9) . .
C12N C10N O11N Zn14 175.7(5) . .
N24N C23N O22N Zn15 5.1(10) . .
C16N C23N O22N Zn15 -169.1(5) . .
Na5 O20N S18N O21N 92.8(5) . .
Na4 O20N S18N O21N -3.1(4) . .
Na5 O20N S18N O19N -34.6(6) . .
Na4 O20N S18N O19N -130.4(3) . .
Na5 O20N S18N C14N -151.1(4) . .
Na4 O20N S18N C14N 113.0(3) . .
Na5 O20N S18N Na4 95.9(4) . .
Na5 O20N S18N Na12 -0.2(5) . .
Na4 O20N S18N Na12 -96.1(3) . .
Na11 O21N S18N O20N -92.8(10) . .
Na4 O21N S18N O20N 3.3(4) . .
Na11 O21N S18N O19N 36.8(11) . .
Na4 O21N S18N O19N 133.0(3) . .
Na11 O21N S18N C14N 152.0(9) . .
Na4 O21N S18N C14N -111.9(3) . .
Na11 O21N S18N Na4 -96.1(10) . .
Na11 O21N S18N Na12 8.0(10) . .
Na4 O21N S18N Na12 104.1(3) . .
Na12 O19N S18N O20N 72.1(7) . .
Na12 O19N S18N O21N -55.8(6) . .
Na12 O19N S18N C14N -171.6(6) . .
Na12 O19N S18N Na4 1.5(8) . .
C13N C14N S18N O20N -167.0(6) . .
C15N C14N S18N O20N 18.6(7) . .
C13N C14N S18N O21N -47.7(7) . .
C15N C14N S18N O21N 137.8(6) . .
C13N C14N S18N O19N 70.5(7) . .
C15N C14N S18N O19N -103.9(6) . .
C13N C14N S18N Na4 -104.1(6) . .
C15N C14N S18N Na4 81.4(6) . .
C13N C14N S18N Na12 62.7(8) . .
C15N C14N S18N Na12 -111.7(7) . .
N1O C2O C3O C4O -1(3) . .
C2O C3O C4O C5O 1(3) . .
C3O C4O C5O C6O -1(3) . .
C4O C5O C6O N1O -1(2) . .
C4O C5O C6O C7O 176.2(16) . .
N1O C6O C7O N8O 6.9(16) . .
C5O C6O C7O N8O -170.1(12) . .
O11O C10O C12O C17O -6.4(10) . .
N9O C10O C12O C17O 177.6(7) . .
O11O C10O C12O C13O 173.7(7) . .
N9O C10O C12O C13O -2.3(11) . .
C17O C12O C13O C14O 1.2(10) . .
C10O C12O C13O C14O -179.0(7) . .
C12O C13O C14O C15O -1.8(11) . .
C12O C13O C14O S18O 177.4(5) . .
C13O C14O C15O C16O 3.0(12) . .
S18O C14O C15O C16O -176.1(6) . .
C14O C15O C16O C17O -3.6(11) . .
C14O C15O C16O C23O -179.5(7) . .
C15O C16O C17O C12O 3.2(11) . .
C23O C16O C17O C12O 179.1(7) . .
C13O C12O C17O C16O -2.0(11) . .
C10O C12O C17O C16O 178.1(7) . .
C17O C16O C23O O22O 10.9(11) . .
C15O C16O C23O O22O -173.3(7) . .
C17O C16O C23O N24O -168.9(7) . .
C15O C16O C23O N24O 7.0(10) . .
N25O C26O C27O C28O 177.2(8) . .
N25O C26O C27O N32O -6.1(10) . .
N32O C27O C28O C29O 1.2(14) . .
C26O C27O C28O C29O 177.5(9) . .
C27O C28O C29O C30O -3.5(17) . .
C28O C29O C30O C31O 1(2) . .
C29O C30O C31O N32O 4(2) . .
C5O C6O N1O C2O 1(2) . .
C7O C6O N1O C2O -176.3(12) . .
C5O C6O N1O Zn15 172.2(11) . .
C7O C6O N1O Zn15 -4.8(14) . .
C3O C2O N1O C6O 0(2) . .
C3O C2O N1O Zn15 -169.6(12) . .
C6O C7O N8O N9O 178.1(9) . .
C6O C7O N8O Zn15 -5.7(14) . .
O11O C10O N9O N8O -3.7(12) . .
C12O C10O N9O N8O 171.8(7) . .
C7O N8O N9O C10O -175.7(9) . .
Zn15 N8O N9O C10O 7.9(9) . .
O22O C23O N24O N25O -2.6(10) . .
C16O C23O N24O N25O 177.2(6) . .
C27O C26O N25O N24O -179.7(6) . .
C27O C26O N25O Cu16 6.4(9) . .
C23O N24O N25O C26O -178.0(7) . .
C23O N24O N25O Cu16 -4.1(8) . .
C30O C31O N32O C27O -6(2) . .
C30O C31O N32O Cu16 178.2(12) . .
C28O C27O N32O C31O 3.5(15) . .
C26O C27O N32O C31O -173.2(11) . .
C28O C27O N32O Cu16 179.9(7) . .
C26O C27O N32O Cu16 3.1(9) . .
N9O C10O O11O Zn15 -2.0(11) . .
C12O C10O O11O Zn15 -177.5(5) . .
N24O C23O O22O Cu16 7.3(10) . .
C16O C23O O22O Cu16 -172.4(5) . .
Na2 O19O S18O O21O -24.1(6) . .
Na7 O19O S18O O21O -121.5(3) . .
Na2 O19O S18O O20O 103.1(5) . .
Na7 O19O S18O O20O 5.6(4) . .
Na2 O19O S18O C14O -139.6(4) . .
Na7 O19O S18O C14O 122.9(3) . .
Na2 O19O S18O Na7 97.4(4) . .
Na2 O19O S18O Na6 14.2(5) . .
Na7 O19O S18O Na6 -83.2(2) . .
Na7 O19O S18O Na2 -97.4(4) . .
Na6 O21O S18O O19O 89.9(6) . .
Na6 O21O S18O O20O -38.1(6) . .
Na6 O21O S18O C14O -153.1(5) . .
Na6 O21O S18O Na7 16.5(7) . .
Na6 O21O S18O Na2 75.5(4) . .
Na7 O20O S18O O19O -6.5(4) . .
Na7 O20O S18O O21O 123.8(4) . .
Na7 O20O S18O C14O -123.3(3) . .
Na7 O20O S18O Na6 102.6(2) . .
Na7 O20O S18O Na2 34.0(4) . .
C13O C14O S18O O19O -102.8(7) . .
C15O C14O S18O O19O 76.4(7) . .
C13O C14O S18O O21O 134.1(6) . .
C15O C14O S18O O21O -46.7(7) . .
C13O C14O S18O O20O 17.3(7) . .
C15O C14O S18O O20O -163.5(6) . .
C13O C14O S18O Na7 -35.7(8) . .
C15O C14O S18O Na7 143.5(5) . .
C13O C14O S18O Na6 112.5(6) . .
C15O C14O S18O Na6 -68.3(8) . .
C13O C14O S18O Na2 -134.6(5) . .
C15O C14O S18O Na2 44.6(8) . .
N1P C2P C3P C4P -4.4(14) . .
C2P C3P C4P C5P 2.9(13) . .
C3P C4P C5P C6P 0.5(12) . .
C4P C5P C6P N1P -3.0(12) . .
C4P C5P C6P C7P 179.0(8) . .
N1P C6P C7P N8P 6.8(11) . .
C5P C6P C7P N8P -175.1(8) . .
O11P C10P C12P C17P 147.7(8) . .
N9P C10P C12P C17P -30.2(11) . .
O11P C10P C12P C13P -28.6(11) . .
N9P C10P C12P C13P 153.6(7) . .
C17P C12P C13P C14P 2.4(12) . .
C10P C12P C13P C14P 178.9(8) . .
C12P C13P C14P C15P -2.1(14) . .
C12P C13P C14P S18P 178.4(7) . .
C13P C14P C15P C16P 1.3(14) . .
S18P C14P C15P C16P -179.2(7) . .
C14P C15P C16P C17P -0.8(12) . .
C14P C15P C16P C23P -178.7(8) . .
C13P C12P C17P C16P -1.9(11) . .
C10P C12P C17P C16P -178.1(7) . .
C15P C16P C17P C12P 1.1(12) . .
C23P C16P C17P C12P 179.1(7) . .
C17P C16P C23P O22P -0.4(11) . .
C15P C16P C23P O22P 177.6(8) . .
C17P C16P C23P N24P -180.0(7) . .
C15P C16P C23P N24P -2.0(11) . .
N25P C26P C27P C28P 179.2(11) . .
N25P C26P C27P N32P 5.7(15) . .
N32P C27P C28P C29P -6.0(19) . .
C26P C27P C28P C29P -179.0(12) . .
C27P C28P C29P C30P 6(2) . .
C28P C29P C30P C31P -4(2) . .
C29P C30P C31P N32P 2(2) . .
C3P C2P N1P C6P 1.9(12) . .
C3P C2P N1P Cu16 -177.6(6) . .
C5P C6P N1P C2P 1.7(11) . .
C7P C6P N1P C2P 179.8(7) . .
C5P C6P N1P Cu16 -178.7(6) . .
C7P C6P N1P Cu16 -0.6(9) . .
C6P C7P N8P N9P 179.8(7) . .
C6P C7P N8P Cu16 -8.4(10) . .
C7P N8P N9P C10P 20.0(13) . .
Cu16 N8P N9P C10P -150.0(6) . .
O11P C10P N9P N8P -6.7(13) . .
C12P C10P N9P N8P 171.1(7) . .
O22P C23P N24P N25P 1.6(11) . .
C16P C23P N24P N25P -178.8(6) . .
C27P C26P N25P N24P 177.3(9) . .
C27P C26P N25P Zn13 -1.0(14) . .
C23P N24P N25P C26P -179.8(8) . .
C23P N24P N25P Zn13 -1.5(8) . .
C30P C31P N32P C27P -2.4(16) . .
C30P C31P N32P Zn13 -176.5(9) . .
C28P C27P N32P C31P 4.3(15) . .
C26P C27P N32P C31P 178.0(9) . .
C28P C27P N32P Zn13 179.5(9) . .
C26P C27P N32P Zn13 -6.9(11) . .
N24P C23P O22P Zn13 -1.0(9) . .
C16P C23P O22P Zn13 179.4(5) . .
Na12 O19P S18P O20P -154(3) . .
Na12 O19P S18P O21P 79(3) . .
Na12 O19P S18P C14P -34(3) . .
C13P C14P S18P O19P 41.1(11) . .
C15P C14P S18P O19P -138.4(10) . .
C13P C14P S18P O20P 168.8(11) . .
C15P C14P S18P O20P -10.6(12) . .
C13P C14P S18P O21P -74.8(10) . .
C15P C14P S18P O21P 105.8(10) . .
C13P C14P S18P Na12 34.0(8) . .
C15P C14P S18P Na12 -145.5(8) . .
S18P O19P Na12 O38 142(3) . 1_565
S18P O19P Na12 O19N 80(3) . .
S18P O19P Na12 O20F -142(2) . 1_565
S18P O19P Na12 O21F -169(3) . 1_565
S18P O19P Na12 S18F -159(2) . 1_565
S18P O19P Na12 S18N 98(3) . .
S18P O19P Na12 Na11 156(3) . .
O1S C1S N1S C2S -11(3) . .
O1S C1S N1S C3S -180(2) . .
O1T C1T N1T C2T 9(3) . .
Na3 C1T N1T C2T -50(3) . .
O1T C1T N1T C3T -179.5(17) . .
Na3 C1T N1T C3T 122(2) . .
N1T C1T O1T Na3 -139.7(13) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.246 0.500 0.400 6288 1157 ' '
