#------------------------------------------------------------------------------
#$Date: 2019-11-24 15:42:51 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/52/1555217.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_1555217
loop_
_publ_author_name
'Pisagatti, Ilenia'
'Barbera, Lucia'
'Gattuso, Giuseppe'
'Parisi, Melchiorre F.'
'Geremia, Silvano'
'Hickey, Neal'
'Notti, Anna'
_publ_section_title
;
 Guest-length driven high fidelity self-sorting in supramolecular capsule
 formation of calix[5]arenes in water
;
_journal_issue                   22
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3804
_journal_paper_doi               10.1039/C9QO01188A
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C63  H86  O30  Na5  S5'
_chemical_formula_sum            'C63.25 H86 Na5 O29.95 S5'
_chemical_formula_weight         1600.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-07-19T14:00:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-19 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                99.044(6)
_cell_angle_beta                 97.039(18)
_cell_angle_gamma                99.079(11)
_cell_formula_units_Z            2
_cell_length_a                   12.150(2)
_cell_length_b                   12.2260(15)
_cell_length_c                   26.113(4)
_cell_measurement_reflns_used    29405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      0.79
_cell_measurement_wavelength     0.7
_cell_volume                     3739.3(10)
_computing_cell_refinement       'XDS (Kabasch, 2010)'
_computing_data_collection       'Elettra XRD1 Synchrotron Data Collection SW'
_computing_data_reduction        XDS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39350
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.546
_diffrn_reflns_theta_min         0.787
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         39350
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.1449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1469P)²+22.9882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.37
_refine_ls_wR_factor_ref         0.3778
_reflns_Friedel_coverage         0
_reflns_number_gt                34261
_reflns_number_total             39350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qo01188a2.cif
_cod_data_source_block           shelx
_cod_database_code               1555217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1A C 0.2230(4) -0.0111(3) 0.04314(18) 0.0244(8) Uani 1 1 d . . . . .
C1B C 0.3125(4) 0.0613(3) 0.07675(19) 0.0267(9) Uani 1 1 d . . . . .
H1B H 0.3816 0.0825 0.0643 0.032 Uiso 1 1 calc R U . . .
C1C C 0.3013(4) 0.1026(3) 0.12854(17) 0.0221(8) Uani 1 1 d . . . . .
C1D C 0.2000(4) 0.0708(3) 0.14601(17) 0.0226(8) Uani 1 1 d . . . . .
C1E C 0.1099(4) -0.0038(3) 0.11401(18) 0.0230(8) Uani 1 1 d . . . . .
C1F C 0.1243(4) -0.0440(3) 0.06237(18) 0.0240(8) Uani 1 1 d . . . . .
H1F H 0.0644 -0.0954 0.0399 0.029 Uiso 1 1 calc R U . . .
O1G O 0.1885(3) 0.1132(2) 0.19791(13) 0.0245(6) Uani 1 1 d . . . . .
C1H C 0.1489(4) 0.2173(3) 0.20370(19) 0.0271(9) Uani 1 1 d . . . . .
H1H1 H 0.0714 0.2072 0.1845 0.032 Uiso 1 1 calc R U . . .
H1H2 H 0.1986 0.274 0.1897 0.032 Uiso 1 1 calc R U . . .
C1I C 0.1502(5) 0.2551(4) 0.2622(2) 0.0320(10) Uani 1 1 d . . . . .
H1I1 H 0.2292 0.2729 0.2802 0.038 Uiso 1 1 calc R U . . .
H1I2 H 0.1098 0.1927 0.2766 0.038 Uiso 1 1 calc R U . . .
C1J C 0.0950(6) 0.3584(5) 0.2735(2) 0.0388(12) Uani 1 1 d . . . . .
HIJ1 H 0.1355 0.4214 0.2595 0.047 Uiso 1 1 calc R U . . .
HIJ2 H 0.0159 0.341 0.2556 0.047 Uiso 1 1 calc R U . . .
C1K C 0.0976(7) 0.3932(6) 0.3324(3) 0.0522(18) Uani 1 1 d . . . . .
H1K1 H 0.1764 0.4071 0.3504 0.063 Uiso 1 1 calc R U . A 1
H1K2 H 0.0538 0.3318 0.346 0.063 Uiso 1 1 calc R U . A 1
S1L S 0.0375(3) 0.5213(3) 0.34564(12) 0.0484(7) Uani 0.65 1 d . . P B 1
O1M O -0.0775(9) 0.4891(7) 0.3168(4) 0.0604(13) Uani 0.65 1 d . . P B 1
O1N O 0.0989(9) 0.6137(7) 0.3284(4) 0.0604(13) Uani 0.65 1 d . . P B 1
O1O O 0.0430(9) 0.5423(7) 0.4028(4) 0.0604(13) Uani 0.65 1 d . . P B 1
S1LA S -0.0034(7) 0.4794(5) 0.3457(3) 0.0484(7) Uani 0.35 1 d . . P B 2
O1MA O -0.1135(16) 0.4262(14) 0.3170(7) 0.0604(13) Uani 0.35 1 d . . P B 2
O1NA O 0.0558(18) 0.5893(15) 0.3320(9) 0.0604(13) Uani 0.35 1 d . . P B 2
O1OA O -0.0184(17) 0.4958(13) 0.3986(7) 0.0604(13) Uani 0.35 1 d . . P B 2
C1P C 0.2348(5) -0.0527(5) -0.0133(2) 0.0355(11) Uani 1 1 d . . . . .
H1P1 H 0.1949 -0.1307 -0.0242 0.053 Uiso 1 1 d R U . . .
H1P2 H 0.3148 -0.0492 -0.0164 0.053 Uiso 1 1 d R U . . .
H1P3 H 0.2023 -0.0053 -0.0358 0.053 Uiso 1 1 d R U . . .
C1Q C 0.0011(4) -0.0415(3) 0.1341(2) 0.0256(8) Uani 1 1 d . . . . .
H1Q1 H -0.0604 -0.0124 0.115 0.031 Uiso 1 1 calc R U . . .
H1Q2 H 0.0088 -0.0079 0.1717 0.031 Uiso 1 1 calc R U . . .
C2A C -0.1524(4) -0.3448(3) 0.08359(18) 0.0233(8) Uani 1 1 d . . . . .
C2B C -0.1213(4) -0.2265(3) 0.09027(18) 0.0248(8) Uani 1 1 d . . . . .
H2B H -0.1623 -0.1862 0.0687 0.03 Uiso 1 1 calc R U . . .
C2C C -0.0317(4) -0.1683(3) 0.12784(18) 0.0228(8) Uani 1 1 d . . . . .
C2D C 0.0272(4) -0.2274(3) 0.15934(17) 0.0225(8) Uani 1 1 d . . . . .
C2E C 0.0027(4) -0.3450(3) 0.15275(17) 0.0221(7) Uani 1 1 d . . . . .
C2F C -0.0892(4) -0.4008(3) 0.11470(18) 0.0251(8) Uani 1 1 d . . . . .
H2F H -0.1087 -0.4804 0.1102 0.03 Uiso 1 1 calc R U . . .
O2G O 0.1140(3) -0.1677(3) 0.19869(13) 0.0254(6) Uani 1 1 d . . . . .
C2H C 0.0712(4) -0.1366(4) 0.24694(19) 0.0286(9) Uani 1 1 d . . . . .
H2H1 H 0.0438 -0.2048 0.2611 0.034 Uiso 1 1 calc R U . . .
H2H2 H 0.0077 -0.0963 0.2407 0.034 Uiso 1 1 calc R U . . .
C2I C 0.1662(5) -0.0614(4) 0.28533(19) 0.0295(9) Uani 1 1 d . . . . .
H2I1 H 0.2032 -0.0022 0.268 0.035 Uiso 1 1 calc R U . . .
H2I2 H 0.2231 -0.1064 0.2961 0.035 Uiso 1 1 calc R U . . .
C2J C 0.1235(5) -0.0061(4) 0.3340(2) 0.0337(10) Uani 1 1 d . . . . .
H2J1 H 0.0602 0.0314 0.3232 0.04 Uiso 1 1 calc R U . . .
H2J2 H 0.0954 -0.0644 0.354 0.04 Uiso 1 1 calc R U . . .
C2K C 0.2179(6) 0.0797(4) 0.3685(2) 0.0389(12) Uani 1 1 d . . . . .
H2K1 H 0.2405 0.1412 0.3493 0.047 Uiso 1 1 calc R U . . .
H2K2 H 0.2839 0.0432 0.3757 0.047 Uiso 1 1 calc R U . . .
S2L S 0.1796(2) 0.13752(13) 0.42848(6) 0.0519(5) Uani 1 1 d . . . . .
O2M O 0.0787(7) 0.1775(6) 0.4157(2) 0.083(2) Uani 1 1 d . . . . .
O2N O 0.2691(8) 0.2322(4) 0.4530(2) 0.081(2) Uani 1 1 d . . . . .
O2O O 0.1703(6) 0.0493(4) 0.45919(19) 0.0582(14) Uani 1 1 d . . . . .
C2P C -0.2521(4) -0.4063(4) 0.0451(2) 0.0310(10) Uani 1 1 d . . . . .
H2P1 H -0.2393 -0.3957 0.0097 0.047 Uiso 1 1 d R U . . .
H2P2 H -0.3194 -0.3766 0.0533 0.047 Uiso 1 1 d R U . . .
H2P3 H -0.2629 -0.4867 0.0467 0.047 Uiso 1 1 d R U . . .
C2Q C 0.0707(4) -0.4090(3) 0.18668(17) 0.0255(8) Uani 1 1 d . . . . .
H2Q1 H 0.1204 -0.3542 0.2154 0.031 Uiso 1 1 calc R U . . .
H2Q2 H 0.0181 -0.4587 0.2028 0.031 Uiso 1 1 calc R U . . .
C3A C 0.1515(4) -0.6431(3) 0.09107(19) 0.0260(9) Uani 1 1 d . . . . .
C3B C 0.0905(4) -0.5769(3) 0.12061(19) 0.0238(8) Uani 1 1 d . . . . .
H3B H 0.0107 -0.5979 0.1159 0.029 Uiso 1 1 calc R U . . .
C3C C 0.1425(4) -0.4798(3) 0.15721(18) 0.0223(8) Uani 1 1 d . . . . .
C3D C 0.2609(4) -0.4532(3) 0.16443(18) 0.0230(8) Uani 1 1 d . . . . .
C3E C 0.3248(4) -0.5159(3) 0.13457(19) 0.0244(8) Uani 1 1 d . . . . .
C3F C 0.2669(4) -0.6110(3) 0.09800(19) 0.0260(9) Uani 1 1 d . . . . .
H3F H 0.3091 -0.6545 0.0773 0.031 Uiso 1 1 calc R U . . .
O3G O 0.3176(3) -0.3588(3) 0.19998(15) 0.0342(8) Uani 1 1 d . . . . .
C3H C 0.3423(14) -0.4065(10) 0.2519(5) 0.043(3) Uani 0.45 1 d . . P C 1
H3H2 H 0.2711 -0.4264 0.2659 0.051 Uiso 0.45 1 calc R U P C 1
H3H1 H 0.375 -0.4754 0.2445 0.051 Uiso 0.45 1 calc R U P C 1
C3I C 0.419(2) -0.323(3) 0.2899(7) 0.093(10) Uani 0.45 1 d . . P C 1
H3I1 H 0.3903 -0.2519 0.2961 0.112 Uiso 0.45 1 calc R U P C 1
H3I2 H 0.4939 -0.3081 0.2781 0.112 Uiso 0.45 1 calc R U P C 1
C3J C 0.4284(15) -0.3770(12) 0.3409(4) 0.104(5) Uani 0.45 1 d . . P C 1
H3J1 H 0.4019 -0.4593 0.3305 0.125 Uiso 0.45 1 calc R U P C 1
H3J2 H 0.509 -0.3649 0.3563 0.125 Uiso 0.45 1 calc R U P C 1
C3K C 0.3715(15) -0.3385(17) 0.3779(7) 0.059(4) Uani 0.45 1 d . . P C 1
H3K1 H 0.2905 -0.3605 0.363 0.07 Uiso 0.45 1 calc R U P C 1
H3K2 H 0.3893 -0.2553 0.383 0.07 Uiso 0.45 1 calc R U P C 1
S3L S 0.3851(4) -0.3735(3) 0.44031(14) 0.0481(9) Uani 0.45 1 d . . P C 1
O3M O 0.3204(14) -0.2981(9) 0.4679(7) 0.074(4) Uani 0.45 1 d . . P C 1
O3N O 0.3377(10) -0.4898(9) 0.4346(4) 0.040(2) Uani 0.45 1 d . . P C 1
O3O O 0.5017(10) -0.3359(10) 0.4629(7) 0.045(5) Uani 0.45 1 d . . P C 1
C3HA C 0.3182(9) -0.3509(9) 0.2542(3) 0.0325(19) Uani 0.55 1 d . . P C 2
H3H3 H 0.2475 -0.3952 0.2607 0.039 Uiso 0.55 1 calc R U P C 2
H3H4 H 0.3221 -0.2713 0.2705 0.039 Uiso 0.55 1 calc R U P C 2
C3IA C 0.4166(13) -0.3939(10) 0.2785(5) 0.045(3) Uani 0.55 1 d . . P C 2
H3I3 H 0.4864 -0.3544 0.2687 0.054 Uiso 0.55 1 calc R U P C 2
H3I4 H 0.4087 -0.4751 0.2641 0.054 Uiso 0.55 1 calc R U P C 2
C3JA C 0.4284(15) -0.3770(12) 0.3409(4) 0.104(5) Uani 0.55 1 d . . P C 2
H3J3 H 0.4473 -0.2952 0.3551 0.125 Uiso 0.55 1 calc R U P C 2
H3J4 H 0.354 -0.4054 0.3503 0.125 Uiso 0.55 1 calc R U P C 2
C3KA C 0.5059(17) -0.4276(14) 0.3654(6) 0.065(4) Uani 0.55 1 d . . P C 2
H3K3 H 0.5817 -0.3861 0.3634 0.078 Uiso 0.55 1 calc R U P C 2
H3K4 H 0.4992 -0.5047 0.3453 0.078 Uiso 0.55 1 calc R U P C 2
S3LA S 0.4992(5) -0.4378(3) 0.43066(13) 0.0745(15) Uani 0.55 1 d . . P C 2
O3MA O 0.496(2) -0.3320(16) 0.4611(5) 0.105(9) Uani 0.55 1 d . . P C 2
O3NA O 0.4019(16) -0.5192(11) 0.4334(6) 0.091(6) Uani 0.55 1 d . . P C 2
O3OA O 0.6036(17) -0.4826(12) 0.4494(6) 0.099(5) Uani 0.55 1 d . . P C 2
C3P C 0.0920(5) -0.7482(3) 0.0530(2) 0.0311(10) Uani 1 1 d . . . . .
H3P1 H 0.0147 -0.7685 0.0599 0.047 Uiso 1 1 d R U . . .
H3P2 H 0.1326 -0.8102 0.0572 0.047 Uiso 1 1 d R U . . .
H3P3 H 0.0905 -0.7338 0.017 0.047 Uiso 1 1 d R U . . .
C3Q C 0.4512(4) -0.4840(3) 0.1406(2) 0.0259(9) Uani 1 1 d . . . . .
H3Q1 H 0.4818 -0.5477 0.1229 0.031 Uiso 1 1 calc R U . . .
H3Q2 H 0.4826 -0.4702 0.1784 0.031 Uiso 1 1 calc R U . . .
C4A C 0.4874(4) -0.2776(4) 0.04490(19) 0.0273(9) Uani 1 1 d . . . . .
C4B C 0.4520(4) -0.3723(4) 0.06645(19) 0.0272(9) Uani 1 1 d . . . . .
H4B H 0.4006 -0.4339 0.0451 0.033 Uiso 1 1 calc R U . . .
C4C C 0.4894(4) -0.3796(3) 0.11791(18) 0.0238(8) Uani 1 1 d . . . . .
C4D C 0.5649(4) -0.2878(3) 0.14842(17) 0.0225(8) Uani 1 1 d . . . . .
C4E C 0.5985(4) -0.1887(4) 0.12949(19) 0.0258(8) Uani 1 1 d . . . . .
C4F C 0.5584(4) -0.1860(4) 0.07756(19) 0.0267(8) Uani 1 1 d . . . . .
H4F H 0.5801 -0.1196 0.0639 0.032 Uiso 1 1 calc R U . . .
O4G O 0.6103(3) -0.2950(3) 0.19925(13) 0.0249(6) Uani 1 1 d . . . . .
C4H C 0.7142(5) -0.3380(5) 0.1997(2) 0.0394(13) Uani 0.6 1 d . . P D 1
H4H1 H 0.7724 -0.2823 0.1897 0.047 Uiso 0.6 1 calc R U P D 1
H4H2 H 0.7023 -0.4081 0.1734 0.047 Uiso 0.6 1 calc R U P D 1
C4I C 0.7556(9) -0.3620(7) 0.2521(3) 0.0276(17) Uani 0.6 1 d . . P D 1
H4I1 H 0.8297 -0.3854 0.2509 0.033 Uiso 0.6 1 calc R U P D 1
H4I2 H 0.7027 -0.4262 0.2592 0.033 Uiso 0.6 1 calc R U P D 1
C4J C 0.7681(7) -0.2634(8) 0.2976(3) 0.060(2) Uani 0.6 1 d . . P D 1
H4J1 H 0.6981 -0.2315 0.2973 0.072 Uiso 0.6 1 calc R U P D 1
H4J2 H 0.8314 -0.2032 0.2955 0.072 Uiso 0.6 1 calc R U P D 1
C4K C 0.7921(13) -0.3140(11) 0.3481(5) 0.058(3) Uani 0.6 1 d . . P D 1
H4K1 H 0.8613 -0.3467 0.3463 0.07 Uiso 0.6 1 calc R U P D 1
H4K2 H 0.7293 -0.3767 0.3476 0.07 Uiso 0.6 1 calc R U P D 1
S4L S 0.8093(3) -0.2213(2) 0.40901(9) 0.0450(6) Uani 0.6 1 d . . P D 1
O4M O 0.9142(12) -0.1352(10) 0.4121(6) 0.082(4) Uani 0.6 1 d . . P D 1
O4N O 0.8317(12) -0.2891(9) 0.4476(5) 0.081(4) Uani 0.6 1 d . . P D 1
C4HA C 0.7142(5) -0.3380(5) 0.1997(2) 0.0394(13) Uani 0.4 1 d . . P D 2
H4H3 H 0.6981 -0.42 0.1858 0.047 Uiso 0.4 1 calc R U P D 2
H4H4 H 0.7624 -0.3005 0.1773 0.047 Uiso 0.4 1 calc R U P D 2
C4IA C 0.766(4) -0.319(3) 0.2479(13) 0.123(18) Uani 0.4 1 d . . P D 2
H4I3 H 0.8448 -0.2931 0.2425 0.147 Uiso 0.4 1 calc R U P D 2
H4I4 H 0.765 -0.3968 0.2542 0.147 Uiso 0.4 1 calc R U P D 2
C4JA C 0.7681(7) -0.2634(8) 0.2976(3) 0.060(2) Uani 0.4 1 d . . P D 2
H4J3 H 0.6976 -0.297 0.3089 0.072 Uiso 0.4 1 calc R U P D 2
H4J4 H 0.7605 -0.1853 0.2942 0.072 Uiso 0.4 1 calc R U P D 2
C4KA C 0.8566(10) -0.2532(9) 0.3420(4) 0.024(2) Uani 0.4 1 d . . P D 2
H4K3 H 0.9304 -0.2342 0.3301 0.029 Uiso 0.4 1 calc R U P D 2
H4K4 H 0.8532 -0.3276 0.3528 0.029 Uiso 0.4 1 calc R U P D 2
S4LA S 0.8512(4) -0.1549(3) 0.39603(16) 0.0398(8) Uani 0.4 1 d . . P D 2
O4MA O 0.9432(11) -0.1602(11) 0.4393(4) 0.050(4) Uani 0.4 1 d . . P D 2
O4NA O 0.8562(11) -0.0461(10) 0.3773(6) 0.055(3) Uani 0.4 1 d . . P D 2
O4O O 0.7209(7) -0.1800(6) 0.4129(2) 0.078(2) Uani 1 1 d . . . . .
C4P C 0.4502(6) -0.2749(5) -0.0122(2) 0.0370(11) Uani 1 1 d . . . . .
H4P1 H 0.4976 -0.3141 -0.0338 0.056 Uiso 1 1 d R U . . .
H4P2 H 0.4576 -0.1966 -0.0174 0.056 Uiso 1 1 d R U . . .
H4P3 H 0.3713 -0.3125 -0.0224 0.056 Uiso 1 1 d R U . . .
C4Q C 0.6767(4) -0.0889(3) 0.1647(2) 0.0265(9) Uani 1 1 d . . . . .
H4Q1 H 0.677 -0.0989 0.2016 0.032 Uiso 1 1 calc R U . . .
H4Q2 H 0.7543 -0.0891 0.1567 0.032 Uiso 1 1 calc R U . . .
C5A C 0.7071(4) 0.2155(4) 0.1465(2) 0.0293(9) Uani 1 1 d . . . . .
C5B C 0.7286(4) 0.1097(4) 0.14983(19) 0.0271(9) Uani 1 1 d . . . . .
H5B H 0.8013 0.0939 0.1454 0.032 Uiso 1 1 calc R U . . .
C5C C 0.6466(4) 0.0240(3) 0.15963(17) 0.0232(8) Uani 1 1 d . . . . .
C5D C 0.5404(4) 0.0475(3) 0.16547(16) 0.0207(7) Uani 1 1 d . . . . .
C5E C 0.5133(4) 0.1535(3) 0.16052(17) 0.0239(8) Uani 1 1 d . . . . .
C5F C 0.5994(5) 0.2363(4) 0.1514(2) 0.0291(9) Uani 1 1 d . . . . .
H5F H 0.5834 0.3088 0.1485 0.035 Uiso 1 1 calc R U . . .
O5G O 0.4595(3) -0.0386(2) 0.17349(13) 0.0255(6) Uani 1 1 d . . . . .
C5H C 0.4231(5) -0.0292(4) 0.2241(2) 0.0305(9) Uani 1 1 d . . . . .
H5H1 H 0.3655 -0.0959 0.2244 0.037 Uiso 1 1 calc R U . . .
H5H2 H 0.3875 0.0383 0.2302 0.037 Uiso 1 1 calc R U . . .
C5I C 0.5200(6) -0.0201(7) 0.2683(2) 0.0453(14) Uani 1 1 d . . . . .
H5I1 H 0.5809 0.0426 0.2664 0.054 Uiso 1 1 calc R U . . .
H5I2 H 0.5511 -0.0906 0.2644 0.054 Uiso 1 1 calc R U . . .
C5J C 0.4790(6) 0.0007(6) 0.3221(2) 0.0444(13) Uani 1 1 d . . . . .
H5J1 H 0.44 0.0661 0.3243 0.053 Uiso 1 1 calc R U . . .
H5J2 H 0.4245 -0.066 0.3256 0.053 Uiso 1 1 calc R U . . .
C5K C 0.5781(7) 0.0230(7) 0.3663(3) 0.0544(18) Uani 1 1 d . . . . .
H5K1 H 0.6262 0.0959 0.3655 0.065 Uiso 1 1 calc R U . . .
H5K2 H 0.6241 -0.0366 0.3602 0.065 Uiso 1 1 calc R U . . .
S5L S 0.5368(2) 0.02660(16) 0.42919(7) 0.0676(7) Uani 1 1 d . . . . .
O5M O 0.4700(9) -0.0834(5) 0.4274(2) 0.099(3) Uani 1 1 d . . . . .
O5N O 0.4760(6) 0.1185(5) 0.4392(2) 0.0650(17) Uani 1 1 d . . . . .
O5O O 0.6399(8) 0.0420(5) 0.4653(2) 0.086(2) Uani 1 1 d . . . . .
C5P C 0.7962(6) 0.3078(5) 0.1368(3) 0.0419(13) Uani 1 1 d . . . . .
H5P1 H 0.8713 0.2918 0.1475 0.063 Uiso 1 1 d R U . . .
H5P2 H 0.7883 0.3798 0.1572 0.063 Uiso 1 1 d R U . . .
H5P3 H 0.7865 0.312 0.0994 0.063 Uiso 1 1 d R U . . .
C5Q C 0.3983(4) 0.1834(3) 0.16463(19) 0.0246(8) Uani 1 1 d . . . . .
H5Q1 H 0.3987 0.2599 0.1566 0.03 Uiso 1 1 calc R U . . .
H5Q2 H 0.3843 0.1858 0.2013 0.03 Uiso 1 1 calc R U . . .
Na1 Na 0.3776(4) 0.1540(3) 0.51735(11) 0.0744(12) Uani 1 1 d . . . . .
Na2 Na 1 0 0.5 0.087(2) Uani 1 2 d S . P . .
Na3 Na 0.3043(7) 0.4042(5) 0.5087(3) 0.0595(17) Uani 0.5 1 d . . P E 1
Na3A Na 0.2254(7) 0.4175(5) 0.4947(3) 0.0630(17) Uani 0.5 1 d . . P E 2
Na4 Na 0.3610(6) -0.2017(5) 0.4635(2) 0.0566(15) Uani 0.5 1 d . . P . .
Na5 Na 0.7375(7) 0.1278(4) 0.5414(3) 0.073(2) Uani 0.5 1 d . . P . .
Na6 Na -0.0198(17) 0.6516(13) 0.4729(6) 0.144(7) Uani 0.5 1 d . . P B 1
Na6A Na 0.0528(12) 0.6937(11) 0.4710(3) 0.108(5) Uani 0.5 1 d . . P B 2
Na7 Na -0.2028(17) 0.3426(14) 0.3692(14) 0.252(15) Uani 0.5 1 d . . P . .
C1M1 C 0.1056(9) -0.3872(9) 0.0204(4) 0.050(2) Uani 0.725 1 d . . P F 1
H1M1 H 0.1387 -0.4347 0.0427 0.075 Uiso 0.725 1 d R U P F 1
H2M1 H 0.0621 -0.4346 -0.0117 0.075 Uiso 0.725 1 d R U P F 1
H3M1 H 0.0556 -0.3458 0.0393 0.075 Uiso 0.725 1 d R U P F 1
O1M1 O 0.1886(8) -0.3136(7) 0.0079(3) 0.0611(18) Uani 0.725 1 d . . P F 1
H4M1 H 0.2411 -0.2934 0.0334 0.092 Uiso 0.725 1 d R U P F 1
C2M2 C 0.160(2) -0.335(2) 0.0414(9) 0.045(5) Uiso 0.275 1 d . . P G 2
H1M2 H 0.2402 -0.338 0.0517 0.067 Uiso 0.275 1 d R U P G 2
H2M2 H 0.1136 -0.3909 0.0566 0.067 Uiso 0.275 1 d R U P G 2
H3M2 H 0.1462 -0.26 0.0543 0.067 Uiso 0.275 1 d R U P G 2
O2M2 O 0.132(3) -0.362(2) -0.0153(11) 0.080(7) Uiso 0.275 1 d . . P G 2
H4M2 H 0.1548 -0.3042 -0.0288 0.119 Uiso 0.275 1 d R U P G 2
C3M3 C 0.4360(10) -0.6789(8) 0.3933(5) 0.062(3) Uani 0.75 1 d D . P . .
H1M3 H 0.482 -0.6247 0.3771 0.093 Uiso 0.75 1 d R U P . .
H2M3 H 0.3683 -0.65 0.4017 0.093 Uiso 0.75 1 d R U P . .
H3M3 H 0.4138 -0.7509 0.3689 0.093 Uiso 0.75 1 d R U P . .
O3M3 O 0.4921(7) -0.6934(5) 0.4354(3) 0.0550(18) Uani 0.75 1 d D . P . .
H4M3 H 0.5603 -0.6882 0.4318 0.082 Uiso 0.75 1 d R U P . .
O4M4 O -0.1217(16) 0.1454(14) 0.3340(6) 0.085(4) Uiso 0.5 1 d D . P B 1
H4M4 H -0.1869 0.1536 0.3395 0.127 Uiso 0.5 1 d R U P B 1
C4M4 C -0.154(2) 0.1158(19) 0.2783(7) 0.076(5) Uiso 0.5 1 d D . P B 1
H1M4 H -0.1474 0.1865 0.2647 0.114 Uiso 0.5 1 d R U P B 1
H2M4 H -0.2243 0.0656 0.2608 0.114 Uiso 0.5 1 d R U P B 1
H3M4 H -0.0898 0.0796 0.2715 0.114 Uiso 0.5 1 d R U P B 1
O5M5 O -0.1804(16) 0.2053(16) 0.3570(7) 0.097(5) Uiso 0.5 1 d . . P B 2
H4M5 H -0.1447 0.2643 0.3769 0.146 Uiso 0.5 1 d R U P B 2
C5M5 C -0.170(3) 0.132(3) 0.3133(13) 0.100(8) Uiso 0.5 1 d . . P B 2
H1M5 H -0.1575 0.0604 0.323 0.15 Uiso 0.5 1 calc R U P B 2
H2M5 H -0.2384 0.1198 0.2877 0.15 Uiso 0.5 1 calc R U P B 2
H3M5 H -0.1051 0.1642 0.2978 0.15 Uiso 0.5 1 calc R U P B 2
O6M6 O -0.4294(12) 0.2997(11) 0.3556(5) 0.067(3) Uiso 0.5 1 d . . P B 2
C6M6 C -0.401(2) 0.3417(19) 0.2887(9) 0.075(5) Uiso 0.5 1 d . . P B 2
O1W O 0.2777(6) -0.2143(5) 0.1124(3) 0.0528(15) Uani 0.8 1 d . . P H 2
O3W O 0.1173(14) 0.4078(8) 0.4688(4) 0.064(3) Uani 0.5 1 d . . P E 2
O4W O -0.0273(19) 0.6375(13) 0.5341(9) 0.113(7) Uani 0.5 1 d . . P B 2
O5W O -0.0874(17) 0.1350(12) 0.4700(5) 0.075(4) Uani 0.5 1 d . . P I 2
O6W O 0.8497(12) 0.0993(18) 0.4555(8) 0.087(6) Uani 0.5 1 d . . P D 2
O7W O 0.8099(13) 0.1965(9) 0.5893(5) 0.068(3) Uani 0.5 1 d . . P D 2
O8W O 0.9021(13) 0.2333(8) 0.5885(5) 0.067(4) Uani 0.5 1 d . . P D 2
O9W O 0.657(2) -0.5664(11) 0.4285(7) 0.115(7) Uani 0.5 1 d . . P C 2
O10W O 0.7608(19) 0.3332(18) 0.5031(10) 0.156(12) Uani 0.5 1 d . . P D 2
O11W O 0.8405(14) 0.4041(10) 0.4818(7) 0.084(4) Uani 0.5 1 d . . P D 2
O12W O -0.0844(12) 0.2623(9) 0.4395(6) 0.074(4) Uani 0.5 1 d . . P B 2
O14W O -0.327(3) 0.424(3) 0.3217(15) 0.117(11) Uiso 0.3 1 d . . P B 2
O15W O -0.466(2) 0.287(2) 0.3010(10) 0.102(7) Uiso 0.4 1 d . . P B 2
O16W O -0.314(6) 0.342(6) 0.332(3) 0.14(2) Uiso 0.2 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0368 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.1239 '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
C1F C1A C1B 119.0(4) . .
C1F C1A C1P 120.9(4) . .
C1B C1A C1P 120.2(5) . .
C1A C1B C1C 120.6(4) . .
C1D C1C C1B 118.9(4) . .
C1D C1C C5Q 120.7(4) . .
C1B C1C C5Q 120.3(4) . .
C1C C1D C1E 122.1(4) . .
C1C C1D O1G 118.9(4) . .
C1E C1D O1G 119.1(4) . .
C1D C1E C1F 117.5(4) . .
C1D C1E C1Q 121.7(4) . .
C1F C1E C1Q 120.8(4) . .
C1A C1F C1E 121.9(4) . .
C1D O1G C1H 113.5(3) . .
O1G C1H C1I 106.5(4) . .
C1H C1I C1J 111.9(4) . .
C1K C1J C1I 110.3(4) . .
C1J C1K S1LA 111.1(5) . .
C1J C1K S1L 109.9(4) . .
O1N S1L O1M 111.3(6) . .
O1N S1L O1O 111.2(6) . .
O1M S1L O1O 114.0(6) . .
O1N S1L C1K 112.4(5) . .
O1M S1L C1K 103.8(4) . .
O1O S1L C1K 103.6(4) . .
S1L O1M Na7 108.2(7) . .
S1L O1O Na6 143.1(7) . .
O1OA S1LA O1MA 105.0(12) . .
O1OA S1LA O1NA 110.3(11) . .
O1MA S1LA O1NA 119.2(12) . .
O1OA S1LA C1K 112.7(8) . .
O1MA S1LA C1K 110.4(7) . .
O1NA S1LA C1K 99.5(8) . .
O1OA S1LA Na7 64.6(11) . .
O1MA S1LA Na7 44.4(10) . .
O1NA S1LA Na7 150.6(9) . .
C1K S1LA Na7 109.1(5) . .
S1LA O1MA Na7 107.1(13) . .
S1LA O1OA Na7 86.6(13) . .
S1LA O1OA Na6A 126.1(11) . .
Na7 O1OA Na6A 137.4(10) . .
C1E C1Q C2C 113.6(3) . .
C2F C2A C2B 117.9(4) . .
C2F C2A C2P 121.3(4) . .
C2B C2A C2P 120.8(4) . .
C2C C2B C2A 121.0(4) . .
C2D C2C C2B 119.2(4) . .
C2D C2C C1Q 120.6(4) . .
C2B C2C C1Q 120.2(4) . .
C2C C2D O2G 118.9(4) . .
C2C C2D C2E 121.9(4) . .
O2G C2D C2E 119.2(4) . .
C2D C2E C2F 117.1(4) . .
C2D C2E C2Q 121.2(4) . .
C2F C2E C2Q 121.7(4) . .
C2A C2F C2E 122.8(4) . .
C2D O2G C2H 110.8(4) . .
O2G C2H C2I 107.8(4) . .
C2H C2I C2J 111.4(4) . .
C2K C2J C2I 110.0(5) . .
C2J C2K S2L 112.9(5) . .
O2M S2L O2O 115.0(5) . .
O2M S2L O2N 109.5(4) . .
O2O S2L O2N 112.0(4) . .
O2M S2L C2K 106.3(3) . .
O2O S2L C2K 106.6(3) . .
O2N S2L C2K 107.0(4) . .
O2M S2L Na1 143.2(3) . .
O2O S2L Na1 64.0(3) . .
O2N S2L Na1 49.6(3) . .
C2K S2L Na1 109.0(2) . .
S2L O2N Na3 143.0(6) . .
S2L O2N Na1 102.9(3) . .
Na3 O2N Na1 90.4(3) . .
S2L O2N Na3A 121.5(5) . .
Na1 O2N Na3A 110.1(3) . .
S2L O2O Na2 121.3(4) . 1_455
S2L O2O Na5 132.3(4) . 2_656
Na2 O2O Na5 102.8(3) 1_455 2_656
S2L O2O Na1 88.2(3) . .
Na2 O2O Na1 122.8(2) 1_455 .
Na5 O2O Na1 82.2(3) 2_656 .
C3C C2Q C2E 114.2(4) . .
C3F C3A C3B 118.1(4) . .
C3F C3A C3P 121.4(4) . .
C3B C3A C3P 120.5(5) . .
C3A C3B C3C 122.4(4) . .
C3D C3C C3B 117.3(4) . .
C3D C3C C2Q 123.0(4) . .
C3B C3C C2Q 119.7(4) . .
O3G C3D C3E 117.8(4) . .
O3G C3D C3C 120.2(4) . .
C3E C3D C3C 121.9(4) . .
C3D C3E C3F 117.7(4) . .
C3D C3E C3Q 121.8(4) . .
C3F C3E C3Q 120.6(4) . .
C3A C3F C3E 122.6(4) . .
C3D O3G C3HA 121.9(6) . .
C3D O3G C3H 103.0(6) . .
C3I C3H O3G 109.5(14) . .
C3H C3I C3J 104.3(17) . .
C3K C3J C3I 116.2(19) . .
C3J C3K S3L 123.1(15) . .
C3J C3K Na4 150.8(14) . .
S3L C3K Na4 55.8(5) . .
O3N S3L O3O 118.8(8) . .
O3N S3L O3M 113.8(8) . .
O3O S3L O3M 107.1(8) . .
O3N S3L C3K 107.4(8) . .
O3O S3L C3K 106.4(10) . .
O3M S3L C3K 101.9(9) . .
O3N S3L Na4 146.0(6) . .
O3O S3L Na4 87.5(5) . .
O3M S3L Na4 33.0(6) . .
C3K S3L Na4 82.6(7) . .
Na4 O3M S3L 106.8(13) . .
Na4 O3M Na5 40.5(6) . 2_656
S3L O3M Na5 136.8(10) . 2_656
S3L O3N Na3 125.8(6) . 1_545
S3L O3O Na1 133.0(7) . 2_656
S3L O3O Na4 58.2(4) . .
Na1 O3O Na4 77.4(4) 2_656 .
S3L O3O Na3 144.3(7) . 2_656
Na1 O3O Na3 82.2(4) 2_656 2_656
Na4 O3O Na3 156.4(6) . 2_656
O3G C3HA C3IA 110.7(9) . .
C3HA C3IA C3JA 113.1(11) . .
C3KA C3JA C3IA 116.7(13) . .
C3JA C3KA S3LA 117.5(13) . .
O3MA S3LA O3NA 111.1(13) . .
O3MA S3LA O3OA 111.1(10) . .
O3NA S3LA O3OA 108.2(9) . .
O3MA S3LA C3KA 111.4(9) . .
O3NA S3LA C3KA 109.2(9) . .
O3OA S3LA C3KA 105.7(9) . .
S3LA O3MA Na1 134.5(15) . 2_656
S3LA O3MA Na4 134.8(11) . .
Na1 O3MA Na4 79.2(6) 2_656 .
S3LA O3NA Na3A 145.5(10) . 1_545
O9W O3OA S3LA 134.3(13) . .
O9W O3OA Na3A 84.2(12) . 2_656
S3LA O3OA Na3A 138.4(8) . 2_656
C3E C3Q C4C 112.8(3) . .
C4F C4A C4B 118.0(4) . .
C4F C4A C4P 121.1(4) . .
C4B C4A C4P 120.9(4) . .
C4C C4B C4A 122.2(4) . .
C4B C4C C4D 117.7(4) . .
C4B C4C C3Q 121.6(4) . .
C4D C4C C3Q 120.7(4) . .
O4G C4D C4C 119.3(4) . .
O4G C4D C4E 118.4(4) . .
C4C C4D C4E 122.2(4) . .
C4F C4E C4D 117.6(4) . .
C4F C4E C4Q 121.8(4) . .
C4D C4E C4Q 120.6(4) . .
C4E C4F C4A 122.1(4) . .
C4D O4G C4HA 111.2(4) . .
C4D O4G C4H 111.2(4) . .
O4G C4H C4I 112.1(6) . .
C4H C4I C4J 114.9(6) . .
C4I C4J C4K 105.2(7) . .
C4J C4K S4L 117.0(8) . .
O4O S4L O4N 113.1(6) . .
O4O S4L O4M 114.2(7) . .
O4N S4L O4M 107.3(9) . .
O4O S4L C4K 109.5(6) . .
O4N S4L C4K 104.8(7) . .
O4M S4L C4K 107.4(7) . .
O4O S4L Na6 141.1(5) . 1_645
O4N S4L Na6 29.6(7) . 1_645
O4M S4L Na6 83.2(8) . 1_645
C4K S4L Na6 96.5(6) . 1_645
O4O S4L Na1 32.6(3) . 2_656
O4N S4L Na1 82.1(5) . 2_656
O4M S4L Na1 117.4(5) . 2_656
C4K S4L Na1 130.2(5) . 2_656
Na6 S4L Na1 108.6(4) 1_645 2_656
S4L O4M Na2 120.4(8) . .
S4L O4N Na6 130.9(10) . 1_645
S4L O4N Na3 129.0(8) . 2_656
Na6 O4N Na3 99.1(6) 1_645 2_656
C4IA C4HA O4G 108.8(16) . .
C4HA C4IA C4JA 145(2) . .
C4IA C4JA C4KA 126.2(17) . .
C4JA C4KA S4LA 115.8(8) . .
O4NA S4LA O4MA 116.2(8) . .
O4NA S4LA O4O 103.8(7) . .
O4MA S4LA O4O 113.1(7) . .
O4NA S4LA C4KA 105.6(7) . .
O4MA S4LA C4KA 109.2(6) . .
O4O S4LA C4KA 108.4(5) . .
O4NA S4LA Na2 83.2(5) . .
O4MA S4LA Na2 39.7(4) . .
O4O S4LA Na2 103.4(3) . .
C4KA S4LA Na2 143.5(4) . .
S4LA O4MA Na2 115.2(6) . .
S4LA O4MA Na6A 138.5(7) . 1_645
Na2 O4MA Na6A 106.2(4) . 1_645
S4L O4O Na1 130.2(4) . 2_656
S4LA O4O Na1 142.8(4) . 2_656
C5C C4Q C4E 114.9(4) . .
C5B C5A C5F 118.3(4) . .
C5B C5A C5P 121.8(5) . .
C5F C5A C5P 119.8(5) . .
C5A C5B C5C 122.1(5) . .
C5D C5C C5B 118.5(4) . .
C5D C5C C4Q 122.0(4) . .
C5B C5C C4Q 119.5(4) . .
O5G C5D C5C 117.8(3) . .
O5G C5D C5E 120.7(4) . .
C5C C5D C5E 121.4(4) . .
C5F C5E C5D 117.5(4) . .
C5F C5E C5Q 118.5(4) . .
C5D C5E C5Q 124.1(4) . .
C5A C5F C5E 122.2(4) . .
C5D O5G C5H 117.6(3) . .
O5G C5H C5I 112.4(5) . .
C5H C5I C5J 110.5(5) . .
C5K C5J C5I 110.4(6) . .
C5J C5K S5L 113.3(6) . .
O5O S5L O5N 112.5(4) . .
O5O S5L O5M 110.2(5) . .
O5N S5L O5M 114.0(5) . .
O5O S5L C5K 105.6(5) . .
O5N S5L C5K 108.6(4) . .
O5M S5L C5K 105.3(4) . .
O5O S5L Na1 54.2(3) . 2_656
O5N S5L Na1 140.4(3) . 2_656
O5M S5L Na1 56.6(4) . 2_656
C5K S5L Na1 111.0(3) . 2_656
O5O S5L Na4 47.0(3) . 2_656
O5N S5L Na4 66.2(3) . 2_656
O5M S5L Na4 123.6(3) . 2_656
C5K S5L Na4 128.9(3) . 2_656
Na1 S5L Na4 87.12(14) 2_656 2_656
S5L O5M Na4 150.7(5) . .
S5L O5M Na1 95.1(5) . 2_656
Na4 O5M Na1 81.1(3) . 2_656
S5L O5M Na5 126.6(6) . 2_656
Na4 O5M Na5 36.0(3) . 2_656
Na1 O5M Na5 112.8(3) 2_656 2_656
S5L O5N Na1 123.8(3) . .
S5L O5N Na4 87.2(3) . 2_656
Na1 O5N Na4 68.7(2) . 2_656
S5L O5O Na5 147.2(6) . .
S5L O5O Na4 107.8(5) . 2_656
Na5 O5O Na4 39.8(3) . 2_656
S5L O5O Na1 97.8(4) . 2_656
Na5 O5O Na1 97.6(3) . 2_656
Na4 O5O Na1 120.9(3) 2_656 2_656
C5E C5Q C1C 114.6(3) . .
O4O Na1 O3MA 97.2(5) 2_656 2_656
O4O Na1 O3O 97.0(4) 2_656 2_656
O4O Na1 O2N 101.1(3) 2_656 .
O3MA Na1 O2N 87.6(5) 2_656 .
O3O Na1 O2N 85.4(4) 2_656 .
O4O Na1 O5O 83.5(3) 2_656 2_656
O3MA Na1 O5O 141.2(6) 2_656 2_656
O3O Na1 O5O 143.5(4) 2_656 2_656
O2N Na1 O5O 130.5(2) . 2_656
O4O Na1 O5N 177.1(3) 2_656 .
O3MA Na1 O5N 85.5(5) 2_656 .
O3O Na1 O5N 85.7(4) 2_656 .
O2N Na1 O5N 77.8(3) . .
O5O Na1 O5N 95.1(3) 2_656 .
O4O Na1 O5M 91.4(3) 2_656 2_656
O3MA Na1 O5M 85.1(5) 2_656 2_656
O3O Na1 O5M 87.4(4) 2_656 2_656
O2N Na1 O5M 166.3(3) . 2_656
O5O Na1 O5M 56.1(2) 2_656 2_656
O5N Na1 O5M 89.9(3) . 2_656
O4O Na1 O2O 85.5(3) 2_656 .
O3MA Na1 O2O 141.7(5) 2_656 .
O3O Na1 O2O 139.4(4) 2_656 .
O2N Na1 O2O 54.6(2) . .
O5O Na1 O2O 77.1(2) 2_656 .
O5N Na1 O2O 91.7(2) . .
O5M Na1 O2O 133.2(2) 2_656 .
O4O Na1 S5L 84.6(2) 2_656 2_656
O3MA Na1 S5L 113.2(5) 2_656 2_656
O3O Na1 S5L 115.5(4) 2_656 2_656
O2N Na1 S5L 157.75(18) . 2_656
O5O Na1 S5L 28.00(17) 2_656 2_656
O5N Na1 S5L 95.4(2) . 2_656
O5M Na1 S5L 28.32(15) 2_656 2_656
O2O Na1 S5L 105.11(14) . 2_656
O4O Na1 S2L 97.7(3) 2_656 .
O3MA Na1 S2L 115.0(5) 2_656 .
O3O Na1 S2L 112.8(4) 2_656 .
O2N Na1 S2L 27.41(15) . .
O5O Na1 S2L 103.22(19) 2_656 .
O5N Na1 S2L 80.06(17) . .
O5M Na1 S2L 156.40(19) 2_656 .
O2O Na1 S2L 27.78(11) . .
S5L Na1 S2L 130.95(11) 2_656 .
O4O Na1 Na4 120.1(2) 2_656 2_656
O3MA Na1 Na4 51.4(6) 2_656 2_656
O3O Na1 Na4 53.4(3) 2_656 2_656
O2N Na1 Na4 122.4(3) . 2_656
O5O Na1 Na4 94.8(3) 2_656 2_656
O5N Na1 Na4 62.6(2) . 2_656
O5M Na1 Na4 44.7(2) 2_656 2_656
O2O Na1 Na4 152.6(2) . 2_656
S5L Na1 Na4 70.41(16) 2_656 2_656
S2L Na1 Na4 139.80(17) . 2_656
O4O Na1 S4L 17.2(2) 2_656 2_656
O3O Na1 S4L 96.1(3) 2_656 2_656
O2N Na1 S4L 83.9(3) . 2_656
O5O Na1 S4L 94.3(3) 2_656 2_656
O5N Na1 S4L 161.5(2) . 2_656
O5M Na1 S4L 108.5(2) 2_656 2_656
O2O Na1 S4L 74.88(17) . 2_656
S5L Na1 S4L 100.37(12) 2_656 2_656
S2L Na1 S4L 82.27(13) . 2_656
Na4 Na1 S4L 132.32(15) 2_656 2_656
O4MA Na2 O4MA 180.0(5) . 2_756
O4MA Na2 O5W 73.1(4) . 2_656
O4MA Na2 O5W 106.9(4) 2_756 2_656
O4MA Na2 O5W 106.9(4) . 1_655
O4MA Na2 O5W 73.1(4) 2_756 1_655
O5W Na2 O5W 180.0(6) 2_656 1_655
O4MA Na2 O2O 89.2(4) . 2_656
O4MA Na2 O2O 90.8(4) 2_756 2_656
O5W Na2 O2O 94.0(5) 2_656 2_656
O5W Na2 O2O 86.0(5) 1_655 2_656
O4MA Na2 O2O 90.8(4) . 1_655
O4MA Na2 O2O 89.2(4) 2_756 1_655
O5W Na2 O2O 86.0(5) 2_656 1_655
O5W Na2 O2O 94.0(5) 1_655 1_655
O2O Na2 O2O 180 2_656 1_655
O2O Na2 O4M 87.2(3) 2_656 2_756
O2O Na2 O4M 92.8(3) 1_655 2_756
O2O Na2 O4M 92.8(3) 2_656 .
O2O Na2 O4M 87.2(3) 1_655 .
O4M Na2 O4M 180 2_756 .
O4MA Na2 O6W 92.1(6) . .
O4MA Na2 O6W 87.9(6) 2_756 .
O5W Na2 O6W 161.9(5) 2_656 .
O5W Na2 O6W 18.1(5) 1_655 .
O2O Na2 O6W 75.1(4) 2_656 .
O2O Na2 O6W 104.9(4) 1_655 .
O4MA Na2 O6W 87.9(6) . 2_756
O4MA Na2 O6W 92.1(6) 2_756 2_756
O5W Na2 O6W 18.1(5) 2_656 2_756
O5W Na2 O6W 161.9(5) 1_655 2_756
O2O Na2 O6W 104.9(4) 2_656 2_756
O2O Na2 O6W 75.1(4) 1_655 2_756
O6W Na2 O6W 180.0(8) . 2_756
O4MA Na2 S4LA 154.9(3) . 2_756
O4MA Na2 S4LA 25.1(3) 2_756 2_756
O5W Na2 S4LA 82.0(4) 2_656 2_756
O5W Na2 S4LA 98.0(4) 1_655 2_756
O2O Na2 S4LA 95.82(15) 2_656 2_756
O2O Na2 S4LA 84.18(15) 1_655 2_756
O6W Na2 S4LA 113.0(5) . 2_756
O6W Na2 S4LA 67.0(5) 2_756 2_756
O4MA Na2 S4LA 25.1(3) . .
O4MA Na2 S4LA 154.9(3) 2_756 .
O5W Na2 S4LA 98.0(4) 2_656 .
O5W Na2 S4LA 82.0(4) 1_655 .
O2O Na2 S4LA 84.18(15) 2_656 .
O2O Na2 S4LA 95.82(15) 1_655 .
O6W Na2 S4LA 67.0(5) . .
O6W Na2 S4LA 113.0(5) 2_756 .
S4LA Na2 S4LA 180 2_756 .
O2N Na3 O4N 78.1(4) . 2_656
O2N Na3 O3N 92.3(4) . 1_565
O4N Na3 O3N 148.3(5) 2_656 1_565
O2N Na3 O3O 81.5(4) . 2_656
O4N Na3 O3O 102.4(5) 2_656 2_656
O3N Na3 O3O 106.0(6) 1_565 2_656
O2N Na3 Na1 46.1(2) . .
O4N Na3 Na1 68.9(3) 2_656 .
O3N Na3 Na1 124.5(4) 1_565 .
O3O Na3 Na1 45.3(3) 2_656 .
O2N Na3 Na6 86.9(4) . 2_566
O4N Na3 Na6 36.4(4) 2_656 2_566
O3N Na3 Na6 113.9(4) 1_565 2_566
O3O Na3 Na6 138.8(5) 2_656 2_566
Na1 Na3 Na6 100.5(3) . 2_566
O3W Na3A O3OA 163.5(7) . 2_656
O3W Na3A O4W 16.4(7) . 2_566
O3OA Na3A O4W 160.2(8) 2_656 2_566
O3W Na3A O11W 71.2(6) . 2_666
O3OA Na3A O11W 92.4(6) 2_656 2_666
O4W Na3A O11W 78.4(6) 2_566 2_666
O3W Na3A O2N 99.0(6) . .
O3OA Na3A O2N 97.6(5) 2_656 .
O4W Na3A O2N 93.7(4) 2_566 .
O11W Na3A O2N 168.4(6) 2_666 .
O3W Na3A O9W 131.5(7) . 2_656
O3OA Na3A O9W 32.0(6) 2_656 2_656
O4W Na3A O9W 132.4(7) 2_566 2_656
O11W Na3A O9W 61.6(6) 2_666 2_656
O2N Na3A O9W 129.1(6) . 2_656
O3W Na3A O3NA 114.2(7) . 1_565
O3OA Na3A O3NA 70.6(5) 2_656 1_565
O4W Na3A O3NA 128.3(7) 2_566 1_565
O11W Na3A O3NA 102.1(6) 2_666 1_565
O2N Na3A O3NA 75.9(4) . 1_565
O9W Na3A O3NA 86.8(6) 2_656 1_565
O3W Na3A O10W 85.0(6) . 2_666
O3OA Na3A O10W 81.1(5) 2_656 2_666
O4W Na3A O10W 97.3(6) 2_566 2_666
O11W Na3A O10W 27.7(7) 2_666 2_666
O2N Na3A O10W 149.0(7) . 2_666
O9W Na3A O10W 58.0(5) 2_656 2_666
O3NA Na3A O10W 74.5(7) 1_565 2_666
O3W Na3A Na6A 48.6(6) . 2_566
O3OA Na3A Na6A 128.2(5) 2_656 2_566
O4W Na3A Na6A 33.4(6) 2_566 2_566
O11W Na3A Na6A 80.8(5) 2_666 2_566
O2N Na3A Na6A 97.4(3) . 2_566
O9W Na3A Na6A 110.5(6) 2_656 2_566
O3NA Na3A Na6A 161.1(4) 1_565 2_566
O10W Na3A Na6A 107.7(6) 2_666 2_566
O3W Na3A Na1 124.5(5) . .
O3OA Na3A Na1 70.5(4) 2_656 .
O4W Na3A Na1 112.7(4) 2_566 .
O11W Na3A Na1 157.4(5) 2_666 .
O2N Na3A Na1 34.12(18) . .
O9W Na3A Na1 98.6(4) 2_656 .
O3NA Na3A Na1 86.5(4) 1_565 .
O10W Na3A Na1 149.9(5) 2_666 .
Na6A Na3A Na1 97.8(2) 2_566 .
O3M Na4 Na5 109.8(10) . 2_656
O3M Na4 S3L 40.3(9) . .
Na5 Na4 S3L 139.2(4) 2_656 .
O3M Na4 O5M 151.3(10) . .
Na5 Na4 O5M 90.5(5) 2_656 .
S3L Na4 O5M 111.4(4) . .
Na5 Na4 O10W 89.1(8) 2_656 2_656
O5M Na4 O10W 176.5(7) . 2_656
Na5 Na4 O7W 38.4(4) 2_656 2_656
O5M Na4 O7W 96.5(5) . 2_656
O10W Na4 O7W 81.0(6) 2_656 2_656
Na5 Na4 O3MA 172.5(5) 2_656 .
O5M Na4 O3MA 91.4(6) . .
O10W Na4 O3MA 88.7(9) 2_656 .
O7W Na4 O3MA 134.1(5) 2_656 .
O3M Na4 O5O 119.7(9) . 2_656
Na5 Na4 O5O 60.7(4) 2_656 2_656
S3L Na4 O5O 148.8(3) . 2_656
O5M Na4 O5O 87.7(3) . 2_656
O10W Na4 O5O 95.1(8) 2_656 2_656
O7W Na4 O5O 98.9(4) 2_656 2_656
O3MA Na4 O5O 126.7(4) . 2_656
O3M Na4 O3O 65.9(9) . .
Na5 Na4 O3O 173.3(5) 2_656 .
S3L Na4 O3O 34.3(3) . .
O5M Na4 O3O 91.8(5) . .
O5O Na4 O3O 125.7(5) 2_656 .
O3M Na4 C3K 71.4(10) . .
Na5 Na4 C3K 114.7(6) 2_656 .
S3L Na4 C3K 41.7(5) . .
O5M Na4 C3K 81.8(5) . .
O5O Na4 C3K 168.6(6) 2_656 .
O3O Na4 C3K 59.5(6) . .
O3M Na4 O5N 103.6(8) . 2_656
Na5 Na4 O5N 112.2(4) 2_656 2_656
S3L Na4 O5N 103.5(3) . 2_656
O5M Na4 O5N 86.3(3) . 2_656
O10W Na4 O5N 97.1(5) 2_656 2_656
O7W Na4 O5N 150.3(4) 2_656 2_656
O3MA Na4 O5N 75.2(4) . 2_656
O5O Na4 O5N 51.5(2) 2_656 2_656
O3O Na4 O5N 74.3(4) . 2_656
C3K Na4 O5N 131.5(5) . 2_656
O3M Na4 Na1 113.0(9) . 2_656
Na5 Na4 Na1 136.3(4) 2_656 2_656
S3L Na4 Na1 82.6(3) . 2_656
O5M Na4 Na1 54.3(3) . 2_656
O10W Na4 Na1 127.7(6) 2_656 2_656
O7W Na4 Na1 149.3(5) 2_656 2_656
O3MA Na4 Na1 49.4(5) . 2_656
O5O Na4 Na1 89.9(3) 2_656 2_656
O3O Na4 Na1 49.2(3) . 2_656
C3K Na4 Na1 87.6(5) . 2_656
O5N Na4 Na1 48.77(19) 2_656 2_656
O7W Na5 Na4 99.2(6) . 2_656
O7W Na5 O5O 172.9(8) . .
Na4 Na5 O5O 79.5(4) 2_656 .
O7W Na5 O8W 25.4(7) . .
Na4 Na5 O8W 111.6(5) 2_656 .
O5O Na5 O8W 149.2(7) . .
Na4 Na5 O3M 29.7(5) 2_656 2_656
O5O Na5 O3M 92.1(5) . 2_656
O7W Na5 O2O 96.6(5) . 2_656
Na4 Na5 O2O 158.6(5) 2_656 2_656
O5O Na5 O2O 86.5(3) . 2_656
O8W Na5 O2O 88.6(4) . 2_656
O3M Na5 O2O 169.2(6) 2_656 2_656
O7W Na5 O5M 103.4(8) . 2_656
Na4 Na5 O5M 53.5(4) 2_656 2_656
O5O Na5 O5M 81.5(4) . 2_656
O8W Na5 O5M 128.7(5) . 2_656
O3M Na5 O5M 81.7(5) 2_656 2_656
O2O Na5 O5M 108.6(3) 2_656 2_656
O7W Na5 O6W 113.4(9) . .
Na4 Na5 O6W 115.4(5) 2_656 .
O5O Na5 O6W 61.6(5) . .
O8W Na5 O6W 88.1(6) . .
O2O Na5 O6W 70.5(4) 2_656 .
O5M Na5 O6W 143.1(5) 2_656 .
O7W Na5 O10W 84.2(7) . .
Na4 Na5 O10W 56.2(6) 2_656 .
O5O Na5 O10W 89.3(5) . .
O8W Na5 O10W 75.3(5) . .
O2O Na5 O10W 140.4(8) 2_656 .
O5M Na5 O10W 109.6(7) 2_656 .
O6W Na5 O10W 72.9(8) . .
O7W Na5 O5W 97.5(8) . 1_655
Na4 Na5 O5W 121.0(5) 2_656 1_655
O5O Na5 O5W 77.5(5) . 1_655
O8W Na5 O5W 72.1(5) . 1_655
O2O Na5 O5W 70.7(4) 2_656 1_655
O5M Na5 O5W 159.0(4) 2_656 1_655
O6W Na5 O5W 15.9(4) . 1_655
O10W Na5 O5W 69.9(8) . 1_655
O7W Na5 Na6A 61.0(7) . 2_666
Na4 Na5 Na6A 100.2(4) 2_656 2_666
O5O Na5 Na6A 112.3(4) . 2_666
O8W Na5 Na6A 39.0(4) . 2_666
O2O Na5 Na6A 100.1(3) 2_656 2_666
O5M Na5 Na6A 149.0(3) 2_656 2_666
O6W Na5 Na6A 58.2(5) . 2_666
O10W Na5 Na6A 46.2(5) . 2_666
O5W Na5 Na6A 44.6(3) 1_655 2_666
O7W Na5 Na1 141.7(5) . 2_656
Na4 Na5 Na1 108.3(4) 2_656 2_656
O5O Na5 Na1 44.3(2) . 2_656
O8W Na5 Na1 139.9(4) . 2_656
O3M Na5 Na1 132.1(4) 2_656 2_656
O2O Na5 Na1 51.25(19) 2_656 2_656
O5M Na5 Na1 74.2(2) 2_656 2_656
O6W Na5 Na1 78.4(5) . 2_656
O10W Na5 Na1 133.3(5) . 2_656
O5W Na5 Na1 90.8(4) 1_655 2_656
Na6A Na5 Na1 135.3(3) 2_666 2_656
O4N Na6 O1O 111.9(7) 1_465 .
O4N Na6 S4L 19.5(4) 1_465 1_465
O1O Na6 S4L 100.8(5) . 1_465
O4N Na6 Na3 44.5(5) 1_465 2_566
O1O Na6 Na3 119.9(6) . 2_566
S4L Na6 Na3 63.7(4) 1_465 2_566
O4N Na6 Na5 110.8(6) 1_465 2_666
O1O Na6 Na5 80.6(6) . 2_666
S4L Na6 Na5 93.7(3) 1_465 2_666
Na3 Na6 Na5 150.8(6) 2_566 2_666
O4N Na6 Na2 63.7(5) 1_465 1_465
O1O Na6 Na2 126.7(5) . 1_465
S4L Na6 Na2 56.5(3) 1_465 1_465
Na3 Na6 Na2 93.9(5) 2_566 1_465
Na5 Na6 Na2 57.1(2) 2_666 1_465
O8W Na6A O4W 166.6(7) 2_666 .
O8W Na6A O11W 125.6(8) 2_666 2_666
O4W Na6A O11W 67.6(8) . 2_666
O8W Na6A O12W 136.7(9) 2_666 2_566
O4W Na6A O12W 44.1(7) . 2_566
O11W Na6A O12W 60.0(5) 2_666 2_566
O8W Na6A O5W 93.2(8) 2_666 2_566
O4W Na6A O5W 81.1(7) . 2_566
O11W Na6A O5W 99.0(6) 2_666 2_566
O12W Na6A O5W 47.2(5) 2_566 2_566
O8W Na6A O10W 92.2(9) 2_666 2_666
O4W Na6A O10W 100.0(9) . 2_666
O11W Na6A O10W 35.5(6) 2_666 2_666
O12W Na6A O10W 74.1(8) 2_566 2_666
O5W Na6A O10W 90.3(9) 2_566 2_666
O8W Na6A O4MA 60.4(6) 2_666 1_465
O4W Na6A O4MA 106.2(7) . 1_465
O11W Na6A O4MA 165.7(6) 2_666 1_465
O12W Na6A O4MA 106.3(4) 2_566 1_465
O5W Na6A O4MA 66.9(5) 2_566 1_465
O10W Na6A O4MA 141.4(9) 2_666 1_465
O8W Na6A O7W 20.7(5) 2_666 2_666
O4W Na6A O7W 165.6(9) . 2_666
O11W Na6A O7W 107.5(7) 2_666 2_666
O12W Na6A O7W 121.5(8) 2_566 2_666
O5W Na6A O7W 86.4(7) 2_566 2_666
O10W Na6A O7W 72.7(7) 2_666 2_666
O4MA Na6A O7W 75.2(6) 1_465 2_666
O8W Na6A O1OA 87.2(5) 2_666 .
O4W Na6A O1OA 96.7(9) . .
O11W Na6A O1OA 87.1(6) 2_666 .
O12W Na6A O1OA 134.6(8) 2_566 .
O5W Na6A O1OA 172.1(8) 2_566 .
O10W Na6A O1OA 97.6(8) 2_666 .
O4MA Na6A O1OA 106.8(5) 1_465 .
O7W Na6A O1OA 96.5(5) 2_666 .
O8W Na6A O6W 90.2(7) 2_666 2_666
O4W Na6A O6W 87.0(6) . 2_666
O11W Na6A O6W 90.3(6) 2_666 2_666
O12W Na6A O6W 47.1(5) 2_566 2_666
O5W Na6A O6W 13.4(6) 2_566 2_666
O10W Na6A O6W 77.4(8) 2_666 2_666
O4MA Na6A O6W 76.2(4) 1_465 2_666
O7W Na6A O6W 79.3(6) 2_666 2_666
O1OA Na6A O6W 174.2(7) . 2_666
O8W Na6A O3W 152.9(7) 2_666 2_566
O4W Na6A O3W 17.7(7) . 2_566
O11W Na6A O3W 79.8(7) 2_666 2_566
O12W Na6A O3W 61.0(5) 2_566 2_566
O5W Na6A O3W 91.5(6) 2_566 2_566
O10W Na6A O3W 114.4(6) 2_666 2_566
O4MA Na6A O3W 97.5(6) 1_465 2_566
O7W Na6A O3W 172.6(4) 2_666 2_566
O1OA Na6A O3W 84.6(6) . 2_566
O6W Na6A O3W 100.0(4) 2_666 2_566
O8W Na6A Na5 46.2(5) 2_666 2_666
O4W Na6A Na5 137.6(8) . 2_666
O11W Na6A Na5 93.9(6) 2_666 2_666
O12W Na6A Na5 93.5(6) 2_566 2_666
O5W Na6A Na5 63.8(6) 2_566 2_666
O10W Na6A Na5 59.5(5) 2_666 2_666
O4MA Na6A Na5 82.3(6) 1_465 2_666
O7W Na6A Na5 28.0(4) 2_666 2_666
O1OA Na6A Na5 121.0(5) . 2_666
O6W Na6A Na5 54.0(5) 2_666 2_666
O3W Na6A Na5 153.5(4) 2_566 2_666
O16W Na7 O5M5 104(3) . .
O16W Na7 O1MA 88(3) . .
O5M5 Na7 O1MA 105.2(16) . .
O16W Na7 O14W 26(3) . .
O5M5 Na7 O14W 127.8(19) . .
O1MA Na7 O14W 72.5(15) . .
O16W Na7 O12W 152(3) . .
O5M5 Na7 O12W 59.1(10) . .
O1MA Na7 O12W 117.0(10) . .
O14W Na7 O12W 167.8(18) . .
O16W Na7 O1OA 131(3) . .
O5M5 Na7 O1OA 114.8(11) . .
O1MA Na7 O1OA 55.6(8) . .
O14W Na7 O1OA 106.1(13) . .
O12W Na7 O1OA 76.0(8) . .
O16W Na7 O9W 73(3) . 1_465
O5M5 Na7 O9W 129.8(16) . 1_465
O1MA Na7 O9W 124.4(9) . 1_465
O14W Na7 O9W 68.1(11) . 1_465
O12W Na7 O9W 99.8(13) . 1_465
O1OA Na7 O9W 100.4(9) . 1_465
O16W Na7 O6M6 34(3) . .
O5M5 Na7 O6M6 98.3(11) . .
O1MA Na7 O6M6 121.3(14) . .
O14W Na7 O6M6 51.0(11) . .
O12W Na7 O6M6 121.2(13) . .
O1OA Na7 O6M6 146.6(8) . .
O9W Na7 O6M6 51.2(6) 1_465 .
O1M Na7 O4M4 98.6(10) . .
O16W Na7 C5M5 93(3) . .
O5M5 Na7 C5M5 19.8(10) . .
O1MA Na7 C5M5 88.9(13) . .
O14W Na7 C5M5 112.5(17) . .
O12W Na7 C5M5 76.4(9) . .
O1OA Na7 C5M5 114.7(11) . .
O9W Na7 C5M5 142.0(12) 1_465 .
O6M6 Na7 C5M5 97.9(10) . .
O16W Na7 O11W 128(3) . 1_455
O5M5 Na7 O11W 104.1(16) . 1_455
O1MA Na7 O11W 124.8(11) . 1_455
O14W Na7 O11W 120.0(13) . 1_455
O12W Na7 O11W 48.9(7) . 1_455
O1OA Na7 O11W 69.8(9) . 1_455
O9W Na7 O11W 55.2(8) 1_465 1_455
O6M6 Na7 O11W 99.0(11) . 1_455
C5M5 Na7 O11W 123.4(12) . 1_455
C4M4 O4M4 Na7 108.1(15) . .
C5M5 O5M5 Na7 135(2) . .
O5M5 C5M5 Na7 25.3(13) . .
O15W O6M6 O16W 76(3) . .
O15W O6M6 Na7 106.4(15) . .
O16W O6M6 Na7 32(3) . .
O15W C6M6 O14W 123(3) . .
O15W C6M6 O16W 96(3) . .
O14W C6M6 O16W 47(3) . .
O15W C6M6 Na7 102(2) . .
O14W C6M6 Na7 46.3(19) . .
O16W C6M6 Na7 7(3) . .
O4W O3W Na3A 143.4(16) 2_566 .
O4W O3W Na6A 35.6(13) 2_566 2_566
Na3A O3W Na6A 111.1(7) . 2_566
O3W O4W O12W 154.1(17) 2_566 2_566
O3W O4W Na6A 126.7(19) 2_566 .
O12W O4W Na6A 71.8(10) 2_566 .
O3W O4W Na3A 20.2(10) 2_566 2_566
O12W O4W Na3A 149.9(9) 2_566 2_566
Na6A O4W Na3A 109.1(11) . 2_566
O6W O5W Na2 103.3(18) 1_455 1_455
O6W O5W Na6A 126(2) 1_455 2_566
Na2 O5W Na6A 113.6(7) 1_455 2_566
O6W O5W Na5 66(2) 1_455 1_455
Na2 O5W Na5 96.2(6) 1_455 1_455
Na6A O5W Na5 71.6(6) 2_566 1_455
O5W O6W Na2 58.6(15) 1_655 .
O5W O6W Na5 98(2) 1_655 .
Na2 O6W Na5 94.9(5) . .
O5W O6W Na6A 40.7(18) 1_655 2_666
Na2 O6W Na6A 89.1(5) . 2_666
Na5 O6W Na6A 67.8(6) . 2_666
O8W O7W Na5 120.8(14) . .
O8W O7W Na4 133.2(11) . 2_656
Na5 O7W Na4 42.4(5) . 2_656
O8W O7W Na6A 38.3(8) . 2_666
Na5 O7W Na6A 91.0(8) . 2_666
Na4 O7W Na6A 95.2(5) 2_656 2_666
O7W O8W Na6A 121.0(11) . 2_666
O7W O8W Na5 33.9(8) . .
Na6A O8W Na5 94.8(7) 2_666 .
O3OA O9W Na3A 63.8(9) . 2_656
O3OA O9W Na7 155.9(15) . 1_645
Na3A O9W Na7 109.3(10) 2_656 1_645
O11W O10W Na4 174(2) . 2_656
O11W O10W Na6A 68.6(12) . 2_666
Na4 O10W Na6A 107.1(8) 2_656 2_666
O11W O10W Na5 139.9(18) . .
Na4 O10W Na5 34.7(3) 2_656 .
Na6A O10W Na5 74.4(7) 2_666 .
O11W O10W Na3A 53.5(9) . 2_666
Na4 O10W Na3A 132.1(14) 2_656 2_666
Na6A O10W Na3A 106.4(6) 2_666 2_666
Na5 O10W Na3A 157.9(12) . 2_666
O10W O11W Na6A 75.9(12) . 2_666
O10W O11W Na3A 98.7(15) . 2_666
Na6A O11W Na3A 132.5(8) 2_666 2_666
O10W O11W Na7 108.7(13) . 1_655
Na6A O11W Na7 119.3(6) 2_666 1_655
Na3A O11W Na7 107.3(7) 2_666 1_655
O4W O12W Na6A 64.1(10) 2_566 2_566
O4W O12W Na7 107.0(10) 2_566 .
Na6A O12W Na7 131.8(8) 2_566 .
O16W O14W C6M6 72(4) . .
O16W O14W Na7 38(4) . .
C6M6 O14W Na7 109(3) . .
C6M6 O15W O6M6 103(2) . .
O14W O16W C6M6 61(4) . .
O14W O16W Na7 117(6) . .
C6M6 O16W Na7 167(5) . .
O14W O16W O6M6 103(6) . .
C6M6 O16W O6M6 78(4) . .
Na7 O16W O6M6 114(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C1F 1.383(7) .
C1A C1B 1.398(7) .
C1A C1P 1.513(7) .
C1B C1C 1.398(6) .
C1C C1D 1.384(7) .
C1C C5Q 1.524(6) .
C1D C1E 1.397(6) .
C1D O1G 1.404(5) .
C1E C1F 1.402(6) .
C1E C1Q 1.513(6) .
O1G C1H 1.424(5) .
C1H C1I 1.523(7) .
C1I C1J 1.527(7) .
C1J C1K 1.525(8) .
C1K S1LA 1.771(9) .
C1K S1L 1.833(6) .
S1L O1N 1.418(10) .
S1L O1M 1.466(11) .
S1L O1O 1.467(10) .
O1M Na7 2.80(3) .
O1O Na6 2.37(2) .
S1LA O1OA 1.404(18) .
S1LA O1MA 1.45(2) .
S1LA O1NA 1.53(2) .
S1LA Na7 2.91(3) .
O1MA Na7 2.13(4) .
O1OA Na7 2.63(3) .
O1OA Na6A 2.77(2) .
C1Q C2C 1.516(5) .
C2A C2F 1.380(6) .
C2A C2B 1.413(6) .
C2A C2P 1.490(6) .
C2B C2C 1.389(6) .
C2C C2D 1.384(6) .
C2D O2G 1.399(5) .
C2D C2E 1.401(5) .
C2E C2F 1.405(6) .
C2E C2Q 1.524(6) .
O2G C2H 1.440(6) .
C2H C2I 1.508(7) .
C2I C2J 1.532(7) .
C2J C2K 1.515(8) .
C2K S2L 1.762(6) .
S2L O2M 1.412(7) .
S2L O2O 1.441(5) .
S2L O2N 1.459(7) .
S2L Na1 3.090(4) .
O2N Na3 2.308(7) .
O2N Na1 2.416(7) .
O2N Na3A 2.519(8) .
O2O Na2 2.475(6) 1_455
O2O Na5 2.589(8) 2_656
O2O Na1 2.779(8) .
C2Q C3C 1.515(6) .
C3A C3F 1.376(7) .
C3A C3B 1.391(6) .
C3A C3P 1.514(6) .
C3B C3C 1.407(6) .
C3C C3D 1.406(7) .
C3D O3G 1.387(5) .
C3D C3E 1.395(6) .
C3E C3F 1.409(6) .
C3E C3Q 1.506(7) .
O3G C3HA 1.402(10) .
O3G C3H 1.573(13) .
C3H C3I 1.43(2) .
C3I C3J 1.58(3) .
C3J C3K 1.33(2) .
C3K S3L 1.744(19) .
C3K Na4 2.60(2) .
S3L O3N 1.424(11) .
S3L O3O 1.440(13) .
S3L O3M 1.465(16) .
S3L Na4 2.169(7) .
O3M Na4 1.232(13) .
O3M Na5 2.338(13) 2_656
O3N Na3 2.531(14) 1_545
O3O Na1 2.406(13) 2_656
O3O Na4 2.550(13) .
O3O Na3 2.681(14) 2_656
C3HA C3IA 1.491(18) .
C3IA C3JA 1.597(15) .
C3JA C3KA 1.35(2) .
C3KA S3LA 1.740(16) .
S3LA O3MA 1.415(19) .
S3LA O3NA 1.437(16) .
S3LA O3OA 1.517(19) .
O3MA Na1 2.40(2) 2_656
O3MA Na4 2.46(3) .
O3NA Na3A 2.91(2) 1_545
O3OA O9W 1.38(2) .
O3OA Na3A 2.334(19) 2_656
C3Q C4C 1.522(6) .
C4A C4F 1.393(6) .
C4A C4B 1.396(7) .
C4A C4P 1.511(7) .
C4B C4C 1.386(7) .
C4C C4D 1.396(6) .
C4D O4G 1.395(6) .
C4D C4E 1.400(6) .
C4E C4F 1.391(7) .
C4E C4Q 1.518(6) .
O4G C4HA 1.443(6) .
O4G C4H 1.443(6) .
C4H C4I 1.487(10) .
C4I C4J 1.529(11) .
C4J C4K 1.557(17) .
C4K S4L 1.771(12) .
S4L O4O 1.265(9) .
S4L O4N 1.430(10) .
S4L O4M 1.504(12) .
S4L Na6 3.241(18) 1_645
S4L Na1 3.271(6) 2_656
O4M Na2 2.600(12) .
O4N Na6 2.12(2) 1_645
O4N Na3 2.498(16) 2_656
C4HA C4IA 1.31(4) .
C4IA C4JA 1.36(3) .
C4JA C4KA 1.456(12) .
C4KA S4LA 1.719(11) .
S4LA O4NA 1.484(14) .
S4LA O4MA 1.506(10) .
S4LA O4O 1.690(10) .
S4LA Na2 3.213(4) .
O4MA Na2 2.270(10) .
O4MA Na6A 2.568(13) 1_645
O4O Na1 2.308(8) 2_656
C4Q C5C 1.504(6) .
C5A C5B 1.374(6) .
C5A C5F 1.388(7) .
C5A C5P 1.510(7) .
C5B C5C 1.405(6) .
C5C C5D 1.387(6) .
C5D O5G 1.382(5) .
C5D C5E 1.408(5) .
C5E C5F 1.406(6) .
C5E C5Q 1.511(6) .
O5G C5H 1.437(6) .
C5H C5I 1.523(8) .
C5I C5J 1.543(9) .
C5J C5K 1.521(9) .
C5K S5L 1.772(8) .
S5L O5O 1.440(7) .
S5L O5N 1.446(7) .
S5L O5M 1.448(6) .
S5L Na1 3.040(4) 2_656
S5L Na4 3.224(6) 2_656
O5M Na4 2.206(9) .
O5M Na1 2.548(11) 2_656
O5M Na5 2.744(13) 2_656
O5N Na1 2.503(8) .
O5N Na4 2.954(8) 2_656
O5O Na5 2.197(9) .
O5O Na4 2.477(9) 2_656
O5O Na1 2.488(7) 2_656
Na1 O4O 2.308(8) 2_656
Na1 O3MA 2.40(2) 2_656
Na1 O3O 2.406(13) 2_656
Na1 O5O 2.488(7) 2_656
Na1 O5M 2.548(11) 2_656
Na1 S5L 3.040(4) 2_656
Na1 Na4 3.100(9) 2_656
Na1 S4L 3.271(6) 2_656
Na2 O4MA 2.270(10) 2_756
Na2 O5W 2.285(15) 2_656
Na2 O5W 2.285(15) 1_655
Na2 O2O 2.475(6) 2_656
Na2 O2O 2.475(6) 1_655
Na2 O4M 2.600(12) 2_756
Na2 O6W 2.604(14) .
Na2 O6W 2.604(14) 2_756
Na2 S4LA 3.213(4) 2_756
Na3 O4N 2.498(16) 2_656
Na3 O3N 2.531(14) 1_565
Na3 O3O 2.681(14) 2_656
Na3 Na6 3.52(2) 2_566
Na3A O3W 1.381(17) .
Na3A O3OA 2.334(19) 2_656
Na3A O4W 2.39(3) 2_566
Na3A O11W 2.455(13) 2_666
Na3A O9W 2.588(17) 2_656
Na3A O3NA 2.91(2) 1_565
Na3A O10W 3.02(2) 2_666
Na3A Na6A 3.708(18) 2_566
Na4 Na5 1.614(10) 2_656
Na4 O10W 2.354(17) 2_656
Na4 O7W 2.364(15) 2_656
Na4 O5O 2.477(9) 2_656
Na4 O5N 2.954(8) 2_656
Na4 Na1 3.100(9) 2_656
Na5 O7W 1.488(15) .
Na5 Na4 1.614(10) 2_656
Na5 O8W 2.294(15) .
Na5 O3M 2.338(13) 2_656
Na5 O2O 2.589(8) 2_656
Na5 O5M 2.744(13) 2_656
Na5 O6W 2.77(2) .
Na5 O10W 2.832(17) .
Na5 O5W 3.00(2) 1_655
Na5 Na6A 3.167(19) 2_666
Na5 Na1 3.531(6) 2_656
Na6 O4N 2.12(2) 1_465
Na6 S4L 3.240(18) 1_465
Na6 Na3 3.52(2) 2_566
Na6 Na5 4.110(17) 2_666
Na6 Na2 4.170(17) 1_465
Na6A O8W 2.00(2) 2_666
Na6A O4W 2.16(3) .
Na6A O11W 2.278(16) 2_666
Na6A O12W 2.285(17) 2_566
Na6A O5W 2.342(16) 2_566
Na6A O10W 2.37(3) 2_666
Na6A O4MA 2.568(13) 1_465
Na6A O7W 2.77(2) 2_666
Na6A O6W 2.91(3) 2_666
Na6A O3W 2.98(2) 2_566
Na6A Na5 3.167(19) 2_666
Na7 O16W 1.56(7) .
Na7 O5M5 1.73(2) .
Na7 O14W 2.28(5) .
Na7 O12W 2.60(3) .
Na7 O9W 2.69(3) 1_465
Na7 O6M6 2.69(2) .
Na7 O4M4 2.81(3) .
Na7 C5M5 2.86(4) .
Na7 O11W 2.88(4) 1_455
C1M1 O1M1 1.349(13) .
C2M2 O2M2 1.45(4) .
C3M3 O3M3 1.272(13) .
O4M4 C4M4 1.433(19) .
O5M5 C5M5 1.37(4) .
O6M6 O15W 1.42(3) .
O6M6 O16W 1.64(7) .
C6M6 O15W 1.07(3) .
C6M6 O14W 1.34(4) .
C6M6 O16W 1.45(7) .
O3W O4W 1.13(2) 2_566
O3W Na6A 2.98(2) 2_566
O4W O3W 1.13(2) 2_566
O4W O12W 1.67(3) 2_566
O4W Na3A 2.39(2) 2_566
O5W O6W 0.830(19) 1_455
O5W Na2 2.285(15) 1_455
O5W Na6A 2.342(16) 2_566
O5W Na5 3.00(2) 1_455
O6W O5W 0.830(19) 1_655
O6W Na6A 2.91(3) 2_666
O7W O8W 1.143(19) .
O7W Na4 2.364(15) 2_656
O7W Na6A 2.77(2) 2_666
O8W Na6A 2.00(2) 2_666
O9W Na3A 2.588(17) 2_656
O9W Na7 2.69(3) 1_645
O10W O11W 1.42(2) .
O10W Na4 2.354(17) 2_656
O10W Na6A 2.37(3) 2_666
O10W Na3A 3.02(2) 2_666
O11W Na6A 2.278(16) 2_666
O11W Na3A 2.455(13) 2_666
O11W Na7 2.88(4) 1_655
O12W O4W 1.67(3) 2_566
O12W Na6A 2.285(17) 2_566
O14W O16W 1.11(7) .
