#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:14:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180174 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/70/7107097.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_7107097
loop_
_publ_author_name
'Atsushi Ikeda'
'Ryota Aono'
'Naotake Maekubo'
'Shohei Katao'
'Jun-ichi Kikuchi'
'Motofusa Akiyama'
_publ_section_title
;
 Pseudorotaxane structure of a fullerene derivative-cyclodextrin 1:2
 complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              12795
_journal_paper_doi               10.1039/c1cc15229g
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C96 H102 Na O82 +, C66 N O3, Cl -'
_chemical_formula_sum            'C162 H102 Cl N Na O85'
_chemical_formula_weight         3480.99
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 131.9176(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   28.6640(8)
_cell_length_b                   19.9202(6)
_cell_length_c                   20.9345(6)
_cell_measurement_reflns_used    30685
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.00
_cell_volume                     8894.6(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63008
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3578.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
;
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         8378
_refine_ls_number_restraints     7
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1671P)²+15.6130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                7987
_reflns_number_total             8378
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c1cc15229g.txt
_cod_data_source_block           g-CD_C60_3
_cod_database_code               7107097
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.9642(6) 0.5899(7) 0.6678(7) 0.147(4) Uiso 0.5000 1 d P . .
Na1 Na 0.5000 0.50888(17) 1.0000 0.0336(7) Uani 1.0 2 d . . .
O1 O 0.46140(17) 0.43719(19) 0.7561(3) 0.0270(8) Uani 1.0 1 d . . .
O2 O 0.33447(18) 0.4612(2) 0.6592(3) 0.0320(9) Uani 1.0 1 d . . .
O3 O 0.33717(19) 0.6081(3) 0.6647(3) 0.0364(9) Uani 1.0 1 d . . .
O4 O 0.45641(18) 0.6653(2) 0.7715(3) 0.0287(8) Uani 1.0 1 d . . .
O5 O 0.48735(17) 0.4995(2) 0.8703(3) 0.0277(8) Uani 1.0 1 d . . .
O6 O 0.5419(2) 0.6033(3) 0.9838(3) 0.0409(10) Uani 1.0 1 d . . .
O7 O 0.4172(3) 0.4305(3) 0.9273(3) 0.0604(16) Uani 1.0 1 d . . .
O8 O 0.35615(19) 0.7521(2) 0.6687(3) 0.0369(10) Uani 1.0 1 d . . .
O9 O 0.41505(19) 0.8542(2) 0.6430(3) 0.0340(9) Uani 1.0 1 d . . .
O10 O 0.54464(19) 0.8412(2) 0.7473(3) 0.0327(9) Uani 1.0 1 d . . .
O11 O 0.5174(2) 0.7504(3) 0.8728(3) 0.0366(10) Uani 1.0 1 d . . .
O12 O 0.6123(8) 0.8478(9) 0.9651(11) 0.054(6) Uiso 0.32(2) 1 d P A 1
O12B O 0.6512(5) 0.7437(7) 0.9898(6) 0.102(6) Uani 0.68(2) 1 d P A 2
O13 O 0.4830(2) 0.9412(3) 0.6194(4) 0.0467(12) Uani 1.0 1 d . . .
O14 O 0.5614(2) 0.9366(3) 0.5793(3) 0.0417(11) Uani 1.0 1 d . . .
O15 O 0.67377(18) 0.8646(2) 0.6932(3) 0.0313(9) Uani 1.0 1 d . . .
O16 O 0.63778(19) 0.9030(3) 0.8290(3) 0.0375(10) Uani 1.0 1 d . . .
O17 O 0.7598(3) 0.9409(4) 0.9022(4) 0.0668(16) Uani 1.0 1 d . . .
O18 O 0.6433(2) 0.9164(3) 0.5470(3) 0.0401(10) Uani 1.0 1 d . . .
O19 O 0.70293(18) 0.8202(2) 0.5202(3) 0.0302(8) Uani 1.0 1 d . . .
O20 O 0.77579(18) 0.7238(2) 0.6516(3) 0.0304(8) Uani 1.0 1 d . . .
O21 O 0.78104(18) 0.8672(3) 0.7682(3) 0.0341(9) Uani 1.0 1 d . . .
O22 O 0.8970(2) 0.8105(3) 0.8441(3) 0.0413(10) Uani 1.0 1 d . . .
O23 O 0.75670(19) 0.7047(3) 0.5058(3) 0.0339(9) Uani 1.0 1 d . . .
O24 O 0.75624(19) 0.5605(2) 0.5037(3) 0.0319(9) Uani 1.0 1 d . . .
O25 O 0.78821(17) 0.4996(2) 0.6497(3) 0.0297(8) Uani 1.0 1 d . . .
O26 O 0.86963(19) 0.6623(2) 0.7360(3) 0.0350(9) Uani 1.0 1 d . . .
O27 O 0.9380(5) 0.5437(6) 0.8310(7) 0.071(4) Uani 0.568(19) 1 d P B 1
O27B O 0.9033(7) 0.6004(7) 0.8859(7) 0.061(5) Uani 0.432(19) 1 d P B 2
O28 O 0.74689(19) 0.4189(2) 0.5172(3) 0.0309(8) Uani 1.0 1 d . . .
O29 O 0.69112(18) 0.3098(3) 0.5386(3) 0.0326(9) Uani 1.0 1 d D . .
O30 O 0.70657(19) 0.3257(2) 0.6872(3) 0.0337(9) Uani 1.0 1 d . . .
O31 O 0.84487(19) 0.4125(3) 0.7491(3) 0.0377(10) Uani 1.0 1 d . . .
O32 O 0.8760(4) 0.3171(4) 0.8694(5) 0.054(3) Uani 0.69(2) 1 d P C 1
O32B O 0.8516(14) 0.4324(18) 0.8907(14) 0.119(14) Uani 0.31(2) 1 d P C 2
O33 O 0.6263(3) 0.2304(3) 0.5673(4) 0.0499(12) Uani 1.0 1 d . . .
O34 O 0.5358(3) 0.2232(3) 0.5878(4) 0.0535(13) Uani 1.0 1 d . . .
O35 O 0.56429(19) 0.2966(2) 0.7220(3) 0.0332(9) Uani 1.0 1 d . . .
O36 O 0.7212(2) 0.2677(3) 0.7961(3) 0.0418(11) Uani 1.0 1 d . . .
O37 O 0.7153(4) 0.2539(6) 0.9241(5) 0.069(4) Uani 0.702(19) 1 d P D 1
O37B O 0.7511(8) 0.3337(12) 0.9318(10) 0.058(7) Uani 0.298(19) 1 d P D 2
O38 O 0.4464(3) 0.2345(3) 0.6180(3) 0.0452(11) Uani 1.0 1 d . . .
O39 O 0.38360(18) 0.3392(3) 0.6353(3) 0.0331(9) Uani 1.0 1 d . . .
O40 O 0.5706(2) 0.2954(3) 0.8384(3) 0.0381(10) Uani 1.0 1 d D . .
O41 O 0.5689(3) 0.3522(3) 0.9562(3) 0.0594(15) Uani 1.0 1 d . . .
O42 O 0.7330(8) 0.5001(9) 0.9742(10) 0.083(4) Uiso 0.5000 1 d P . .
O43 O 0.8273(6) 0.5810(8) 1.2202(9) 0.068(3) Uiso 0.5000 1 d P . .
O44 O 0.8457(10) 0.5985(12) 1.1325(14) 0.112(6) Uiso 0.5000 1 d P . .
N1 N 0.7217(8) 0.5628(8) 0.8789(8) 0.071(5) Uani 0.5000 1 d PD . .
C1 C 0.4416(3) 0.4594(3) 0.7983(4) 0.0280(11) Uani 1.0 1 d . . .
C2 C 0.3808(3) 0.4996(3) 0.7350(4) 0.0264(11) Uani 1.0 1 d . . .
C3 C 0.3919(3) 0.5666(3) 0.7133(4) 0.0268(11) Uani 1.0 1 d . . .
C4 C 0.4441(3) 0.6038(3) 0.7944(4) 0.0292(11) Uani 1.0 1 d . . .
C5 C 0.5021(3) 0.5596(3) 0.8485(4) 0.0300(12) Uani 1.0 1 d . . .
C6 C 0.5581(3) 0.5906(3) 0.9338(4) 0.0315(12) Uani 1.0 1 d . . .
C7 C 0.4562(3) 0.7253(3) 0.8071(4) 0.0313(12) Uani 1.0 1 d . . .
C8 C 0.4165(3) 0.7772(3) 0.7357(4) 0.0297(11) Uani 1.0 1 d . . .
C9 C 0.4489(3) 0.8005(3) 0.7043(4) 0.0266(11) Uani 1.0 1 d . . .
C10 C 0.5144(3) 0.8250(3) 0.7785(4) 0.0292(11) Uani 1.0 1 d . . .
C11 C 0.5504(3) 0.7714(4) 0.8471(4) 0.0371(13) Uani 1.0 1 d . . .
C12 C 0.6154(4) 0.7959(5) 0.9296(5) 0.062(3) Uani 1.0 1 d . . .
C13 C 0.5717(3) 0.9061(3) 0.7663(4) 0.0306(12) Uani 1.0 1 d . . .
C14 C 0.5503(3) 0.9389(4) 0.6847(5) 0.0371(13) Uani 1.0 1 d . . .
C15 C 0.5777(3) 0.9025(3) 0.6515(4) 0.0307(12) Uani 1.0 1 d . . .
C16 C 0.6482(3) 0.9011(3) 0.7228(4) 0.0305(12) Uani 1.0 1 d . . .
C17 C 0.6663(3) 0.8676(4) 0.8029(4) 0.0353(13) Uani 1.0 1 d . . .
C18 C 0.7355(3) 0.8720(5) 0.8796(5) 0.0493(17) Uani 1.0 1 d . . .
C19 C 0.7219(3) 0.8957(3) 0.7015(4) 0.0324(12) Uani 1.0 1 d . . .
C20 C 0.7057(3) 0.8917(3) 0.6160(4) 0.0312(12) Uani 1.0 1 d . . .
C21 C 0.7125(3) 0.8203(3) 0.5979(4) 0.0289(11) Uani 1.0 1 d . . .
C22 C 0.7754(3) 0.7933(3) 0.6721(4) 0.0284(11) Uani 1.0 1 d . . .
C23 C 0.7861(3) 0.7974(3) 0.7535(4) 0.0306(12) Uani 1.0 1 d . . .
C24 C 0.8494(3) 0.7739(4) 0.8332(4) 0.0345(12) Uani 1.0 1 d . . .
C25 C 0.8276(3) 0.7032(3) 0.6624(4) 0.0311(12) Uani 1.0 1 d . . .
C26 C 0.8032(3) 0.6647(3) 0.5810(4) 0.0303(12) Uani 1.0 1 d . . .
C27 C 0.7736(3) 0.5990(3) 0.5741(4) 0.0271(11) Uani 1.0 1 d . . .
C28 C 0.8205(3) 0.5587(3) 0.6589(4) 0.0322(12) Uani 1.0 1 d . . .
C29 C 0.8404(3) 0.6015(3) 0.7329(4) 0.0357(13) Uani 1.0 1 d . . .
C30 C 0.8887(4) 0.5676(4) 0.8195(5) 0.058(2) Uani 1.0 1 d . . .
C31 C 0.8211(3) 0.4378(3) 0.6709(4) 0.0309(12) Uani 1.0 1 d . . .
C32 C 0.7747(3) 0.3871(3) 0.5968(4) 0.0319(12) Uani 1.0 1 d . . .
C33 C 0.7256(3) 0.3630(3) 0.5987(4) 0.0313(12) Uani 1.0 1 d . . .
C34 C 0.7562(3) 0.3406(3) 0.6883(4) 0.0338(12) Uani 1.0 1 d . . .
C35 C 0.7988(3) 0.3951(4) 0.7541(4) 0.0369(13) Uani 1.0 1 d . . .
C36 C 0.8358(4) 0.3739(5) 0.8470(5) 0.0548(19) Uani 1.0 1 d . . .
C37 C 0.7070(3) 0.2624(4) 0.7173(4) 0.0378(14) Uani 1.0 1 d . . .
C38 C 0.6421(4) 0.2291(4) 0.6477(4) 0.0403(14) Uani 1.0 1 d . . .
C39 C 0.5916(3) 0.2618(4) 0.6418(4) 0.0367(13) Uani 1.0 1 d . . .
C40 C 0.6139(3) 0.2644(4) 0.7311(4) 0.0359(13) Uani 1.0 1 d . . .
C41 C 0.6752(3) 0.3046(4) 0.7908(4) 0.0388(14) Uani 1.0 1 d . . .
C42 C 0.7019(4) 0.3107(6) 0.8824(5) 0.060(3) Uani 1.0 1 d . . .
C43 C 0.5444(3) 0.2636(3) 0.7602(4) 0.0333(12) Uani 1.0 1 d . . .
C44 C 0.4729(3) 0.2643(3) 0.6975(4) 0.0320(12) Uani 1.0 1 d . . .
C45 C 0.4498(3) 0.3368(3) 0.6845(4) 0.0284(11) Uani 1.0 1 d . . .
C46 C 0.4814(3) 0.3680(3) 0.7707(4) 0.0293(11) Uani 1.0 1 d . . .
C47 C 0.5525(3) 0.3632(4) 0.8290(4) 0.0338(12) Uani 1.0 1 d . . .
C48 C 0.5879(3) 0.3892(4) 0.9185(5) 0.0428(15) Uani 1.0 1 d . . .
C49 C 0.6468(6) 0.5391(8) 0.7231(8) 0.094(4) Uani 1.0 1 d D . .
C50 C 0.6515(7) 0.6166(7) 0.7316(10) 0.118(6) Uani 1.0 1 d D . .
C51 C 0.5941(5) 0.6524(6) 0.7090(6) 0.077(3) Uani 1.0 1 d . . .
C52 C 0.5494(5) 0.6191(6) 0.7022(6) 0.066(3) Uani 1.0 1 d . . .
C53 C 0.5493(5) 0.5439(6) 0.7028(5) 0.062(3) Uani 1.0 1 d . . .
C54 C 0.5930(4) 0.5103(5) 0.7074(5) 0.059(2) Uani 1.0 1 d . . .
C55 C 0.6495(3) 0.5102(5) 0.6639(5) 0.0539(19) Uani 1.0 1 d . . .
C56 C 0.6596(4) 0.5431(5) 0.6166(6) 0.056(2) Uani 1.0 1 d . . .
C57 C 0.6601(3) 0.6193(5) 0.6171(6) 0.054(2) Uani 1.0 1 d . . .
C58 C 0.6496(4) 0.6530(6) 0.6632(7) 0.071(3) Uani 1.0 1 d . . .
C59 C 0.5743(5) 0.7102(5) 0.6540(7) 0.068(3) Uani 1.0 1 d . . .
C60 C 0.5109(6) 0.7316(4) 0.5971(8) 0.070(3) Uani 1.0 1 d . . .
C61 C 0.4646(5) 0.6960(5) 0.5899(8) 0.065(3) Uani 1.0 1 d . . .
C62 C 0.4829(6) 0.6403(5) 0.6409(8) 0.079(4) Uani 1.0 1 d . . .
C63 C 0.4423(5) 0.5815(5) 0.6035(6) 0.059(3) Uani 1.0 1 d . . .
C64 C 0.4839(5) 0.5234(5) 0.6425(6) 0.057(2) Uani 1.0 1 d . . .
C65 C 0.4649(4) 0.4672(4) 0.5911(6) 0.0494(18) Uani 1.0 1 d . . .
C66 C 0.5128(4) 0.4298(4) 0.5985(5) 0.0481(17) Uani 1.0 1 d . . .
C67 C 0.5739(4) 0.4514(4) 0.6527(5) 0.0538(19) Uani 1.0 1 d . . .
C68 C 0.6089(3) 0.4507(4) 0.6279(5) 0.0524(19) Uani 1.0 1 d . . .
C69 C 0.5813(4) 0.4299(4) 0.5465(6) 0.0490(17) Uani 1.0 1 d . . .
C70 C 0.5167(4) 0.4073(3) 0.4880(5) 0.0459(15) Uani 1.0 1 d . . .
C71 C 0.5911(4) 0.4660(4) 0.4954(6) 0.0514(19) Uani 1.0 1 d . . .
C72 C 0.6299(4) 0.5222(4) 0.5311(6) 0.0538(19) Uani 1.0 1 d . . .
C73 C 0.6107(4) 0.5821(4) 0.4772(6) 0.0523(19) Uani 1.0 1 d . . .
C74 C 0.6293(4) 0.6386(5) 0.5311(7) 0.060(3) Uani 1.0 1 d . . .
C75 C 0.5920(5) 0.6967(4) 0.4980(8) 0.068(3) Uani 1.0 1 d . . .
C76 C 0.5816(4) 0.7329(4) 0.5476(8) 0.065(3) Uani 1.0 1 d . . .
C77 C 0.5174(5) 0.7546(4) 0.4883(8) 0.062(3) Uani 1.0 1 d . . .
C78 C 0.6103(4) 0.7104(5) 0.6298(7) 0.064(3) Uani 1.0 1 d . . .
C79 C 0.7084(9) 0.5139(11) 0.8195(11) 0.074(5) Uiso 0.5000 1 d PD . .
C80 C 0.7106(10) 0.6251(9) 0.8316(8) 0.076(7) Uani 0.5000 1 d PD . .
C81 C 0.7269(12) 0.5561(11) 0.9463(14) 0.085(7) Uani 0.5000 1 d P . .
C82 C 0.7358(9) 0.6221(11) 0.9932(13) 0.068(5) Uiso 0.5000 1 d P . .
C83 C 0.7505(10) 0.6105(11) 1.0809(13) 0.067(5) Uiso 0.5000 1 d P . .
C84 C 0.8170(10) 0.5873(11) 1.1549(13) 0.069(5) Uiso 0.5000 1 d P . .
H1 H 0.7717 0.7283 0.4849 0.0458 Uiso 1.0 1 calc RD . .
H2 H 0.7131 0.2831 0.5306 0.0367 Uiso 1.0 1 calc RD . .
H3 H 0.3789 0.3126 0.5946 0.0607 Uiso 1.0 1 calc R . .
H4 H 0.4330 0.4194 0.8179 0.0336 Uiso 1.0 1 calc R . .
H5 H 0.3641 0.5088 0.7636 0.0316 Uiso 1.0 1 calc R . .
H6 H 0.4042 0.5588 0.6790 0.0321 Uiso 1.0 1 calc R . .
H7 H 0.4312 0.6145 0.8273 0.0351 Uiso 1.0 1 calc R . .
H8 H 0.5142 0.5474 0.8149 0.0360 Uiso 1.0 1 calc R . .
H9 H 0.5942 0.5595 0.9650 0.0378 Uiso 1.0 1 calc R . .
H10 H 0.5701 0.6331 0.9236 0.0378 Uiso 1.0 1 calc R . .
H11 H 0.4367 0.7162 0.8317 0.0376 Uiso 1.0 1 calc R . .
H12 H 0.4121 0.8171 0.7603 0.0356 Uiso 1.0 1 calc R . .
H13 H 0.4516 0.7618 0.6765 0.0319 Uiso 1.0 1 calc R . .
H14 H 0.5119 0.8662 0.8033 0.0350 Uiso 1.0 1 calc R . .
H15 H 0.5564 0.7318 0.8237 0.0446 Uiso 1.0 1 calc R . .
H16 H 0.5568 0.9342 0.7892 0.0367 Uiso 1.0 1 calc R . .
H17 H 0.5663 0.9861 0.6989 0.0445 Uiso 1.0 1 calc R . .
H18 H 0.5613 0.8556 0.6349 0.0369 Uiso 1.0 1 calc R . .
H19 H 0.6647 0.9481 0.7372 0.0366 Uiso 1.0 1 calc R . .
H20 H 0.6526 0.8196 0.7905 0.0424 Uiso 1.0 1 calc R . .
H21 H 0.7442 0.8510 0.9294 0.0591 Uiso 1.0 1 calc R . .
H22 H 0.7583 0.8459 0.8675 0.0591 Uiso 1.0 1 calc R . .
H23 H 0.7235 0.9442 0.7154 0.0389 Uiso 1.0 1 calc R . .
H24 H 0.7360 0.9207 0.6197 0.0374 Uiso 1.0 1 calc R . .
H25 H 0.6797 0.7916 0.5883 0.0347 Uiso 1.0 1 calc R . .
H26 H 0.8087 0.8191 0.6795 0.0341 Uiso 1.0 1 calc R . .
H27 H 0.7531 0.7707 0.7456 0.0367 Uiso 1.0 1 calc R . .
H28 H 0.8536 0.7808 0.8837 0.0413 Uiso 1.0 1 calc R . .
H29 H 0.8541 0.7254 0.8286 0.0413 Uiso 1.0 1 calc R . .
H30 H 0.8506 0.7440 0.6686 0.0374 Uiso 1.0 1 calc R . .
H31 H 0.8390 0.6555 0.5841 0.0363 Uiso 1.0 1 calc R . .
H32 H 0.7352 0.6087 0.5647 0.0325 Uiso 1.0 1 calc R . .
H33 H 0.8581 0.5459 0.6672 0.0387 Uiso 1.0 1 calc R . .
H34 H 0.8027 0.6134 0.7245 0.0428 Uiso 1.0 1 calc R . .
H35 H 0.8567 0.4458 0.6734 0.0371 Uiso 1.0 1 calc R . .
H36 H 0.7992 0.3474 0.6041 0.0383 Uiso 1.0 1 calc R . .
H37 H 0.6962 0.4008 0.5815 0.0375 Uiso 1.0 1 calc R . .
H38 H 0.7813 0.2991 0.7033 0.0406 Uiso 1.0 1 calc R . .
H39 H 0.7731 0.4356 0.7410 0.0442 Uiso 1.0 1 calc R . .
H40 H 0.7397 0.2339 0.7263 0.0454 Uiso 1.0 1 calc R . .
H41 H 0.6454 0.1810 0.6641 0.0483 Uiso 1.0 1 calc R . .
H42 H 0.5833 0.3083 0.6184 0.0440 Uiso 1.0 1 calc R . .
H43 H 0.6209 0.2179 0.7538 0.0431 Uiso 1.0 1 calc R . .
H44 H 0.6690 0.3503 0.7662 0.0465 Uiso 1.0 1 calc R . .
H45 H 0.5592 0.2160 0.7724 0.0400 Uiso 1.0 1 calc R . .
H46 H 0.4593 0.2377 0.7231 0.0384 Uiso 1.0 1 calc R . .
H47 H 0.4601 0.3634 0.6548 0.0341 Uiso 1.0 1 calc R . .
H48 H 0.4679 0.3438 0.7978 0.0352 Uiso 1.0 1 calc R . .
H49 H 0.5658 0.3888 0.8025 0.0405 Uiso 1.0 1 calc R . .
H50 H 0.6335 0.3839 0.9534 0.0514 Uiso 1.0 1 calc R . .
H51 H 0.5788 0.4375 0.9165 0.0514 Uiso 1.0 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Na Na 0.0362 0.0249
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Na1 O5 171.4(2) yes . 2_657
O5 Na1 O6 67.88(18) yes . .
O5 Na1 O6 119.68(19) yes . 2_657
O5 Na1 O7 84.0(3) yes . .
O5 Na1 O7 90.3(3) yes . 2_657
O5 Na1 O6 119.68(19) yes 2_657 .
O5 Na1 O6 67.88(18) yes 2_657 2_657
O5 Na1 O7 90.3(3) yes 2_657 .
O5 Na1 O7 84.0(3) yes 2_657 2_657
O6 Na1 O6 75.3(3) yes . 2_657
O6 Na1 O7 145.02(18) yes . .
O6 Na1 O7 103.3(3) yes . 2_657
O6 Na1 O7 103.3(3) yes 2_657 .
O6 Na1 O7 145.02(18) yes 2_657 2_657
O7 Na1 O7 97.1(3) yes . 2_657
C1 O1 C46 116.0(6) yes . .
C4 O4 C7 117.1(7) yes . .
Na1 O5 C1 124.2(5) yes . .
Na1 O5 C5 115.0(4) yes . .
C1 O5 C5 113.0(5) yes . .
Na1 O6 C6 114.1(4) yes . .
C10 O10 C13 117.6(6) yes . .
C7 O11 C11 116.2(6) yes . .
C16 O15 C19 117.6(5) yes . .
C13 O16 C17 114.8(5) yes . .
C22 O20 C25 116.5(5) yes . .
C19 O21 C23 113.7(4) yes . .
C28 O25 C31 115.7(6) yes . .
C25 O26 C29 112.6(4) yes . .
C34 O30 C37 117.7(6) yes . .
C31 O31 C35 115.1(5) yes . .
C40 O35 C43 116.8(5) yes . .
C37 O36 C41 114.2(5) yes . .
C43 O40 C47 114.0(5) yes . .
C79 N1 C80 100.1(16) yes . .
C79 N1 C81 129.8(19) yes . .
C80 N1 C81 128.2(19) yes . .
O1 C1 O5 112.0(6) yes . .
O1 C1 C2 109.0(6) yes . .
O5 C1 C2 109.6(5) yes . .
O2 C2 C1 110.8(5) yes . .
O2 C2 C3 111.4(5) yes . .
C1 C2 C3 112.0(6) yes . .
O3 C3 C2 111.8(6) yes . .
O3 C3 C4 108.0(5) yes . .
C2 C3 C4 110.2(5) yes . .
O4 C4 C3 108.8(5) yes . .
O4 C4 C5 110.6(6) yes . .
C3 C4 C5 108.9(5) yes . .
O5 C5 C4 108.2(6) yes . .
O5 C5 C6 105.5(5) yes . .
C4 C5 C6 114.2(6) yes . .
O6 C6 C5 109.3(6) yes . .
O4 C7 O11 112.0(6) yes . .
O4 C7 C8 108.7(6) yes . .
O11 C7 C8 110.1(5) yes . .
O8 C8 C7 110.7(5) yes . .
O8 C8 C9 112.2(6) yes . .
C7 C8 C9 111.0(6) yes . .
O9 C9 C8 111.7(6) yes . .
O9 C9 C10 108.2(5) yes . .
C8 C9 C10 110.6(6) yes . .
O10 C10 C9 108.7(6) yes . .
O10 C10 C11 110.8(6) yes . .
C9 C10 C11 109.9(5) yes . .
O11 C11 C10 111.1(7) yes . .
O11 C11 C12 106.1(7) yes . .
C10 C11 C12 112.7(6) yes . .
O12 C12 C11 113.4(11) yes . .
O12B C12 C11 112.3(8) yes . .
O10 C13 O16 111.3(5) yes . .
O10 C13 C14 109.9(5) yes . .
O16 C13 C14 110.2(7) yes . .
O13 C14 C13 111.0(8) yes . .
O13 C14 C15 110.6(6) yes . .
C13 C14 C15 111.2(6) yes . .
O14 C15 C14 110.6(6) yes . .
O14 C15 C16 109.5(7) yes . .
C14 C15 C16 108.2(6) yes . .
O15 C16 C15 108.3(5) yes . .
O15 C16 C17 110.8(5) yes . .
C15 C16 C17 109.9(7) yes . .
O16 C17 C16 109.9(6) yes . .
O16 C17 C18 104.3(6) yes . .
C16 C17 C18 112.4(8) yes . .
O17 C18 C17 113.7(7) yes . .
O15 C19 O21 112.0(6) yes . .
O15 C19 C20 109.1(5) yes . .
O21 C19 C20 111.2(7) yes . .
O18 C20 C19 111.0(7) yes . .
O18 C20 C21 110.5(4) yes . .
C19 C20 C21 110.7(6) yes . .
O19 C21 C20 108.6(6) yes . .
O19 C21 C22 111.0(7) yes . .
C20 C21 C22 110.3(5) yes . .
O20 C22 C21 106.2(4) yes . .
O20 C22 C23 110.3(6) yes . .
C21 C22 C23 110.3(7) yes . .
O21 C23 C22 108.4(6) yes . .
O21 C23 C24 106.3(5) yes . .
C22 C23 C24 114.7(7) yes . .
O22 C24 C23 109.7(6) yes . .
O20 C25 O26 112.6(7) yes . .
O20 C25 C26 108.5(5) yes . .
O26 C25 C26 110.1(5) yes . .
O23 C26 C25 109.6(5) yes . .
O23 C26 C27 108.8(4) yes . .
C25 C26 C27 110.3(7) yes . .
O24 C27 C26 110.6(7) yes . .
O24 C27 C28 110.0(5) yes . .
C26 C27 C28 109.6(4) yes . .
O25 C28 C27 106.5(4) yes . .
O25 C28 C29 111.7(8) yes . .
C27 C28 C29 109.0(5) yes . .
O26 C29 C28 109.3(8) yes . .
O26 C29 C30 106.2(5) yes . .
C28 C29 C30 113.1(6) yes . .
O27 C30 C29 112.3(11) yes . .
O27B C30 C29 115.5(9) yes . .
O25 C31 O31 112.6(7) yes . .
O25 C31 C32 107.6(4) yes . .
O31 C31 C32 111.0(6) yes . .
O28 C32 C31 108.2(5) yes . .
O28 C32 C33 111.7(5) yes . .
C31 C32 C33 111.7(8) yes . .
O29 C33 C32 108.7(7) yes . .
O29 C33 C34 111.3(6) yes . .
C32 C33 C34 110.3(5) yes . .
O30 C34 C33 106.9(5) yes . .
O30 C34 C35 110.4(8) yes . .
C33 C34 C35 111.2(6) yes . .
O31 C35 C34 109.1(8) yes . .
O31 C35 C36 105.7(6) yes . .
C34 C35 C36 114.2(7) yes . .
O32 C36 C35 110.7(9) yes . .
O32B C36 C35 104.8(13) yes . .
O30 C37 O36 111.4(6) yes . .
O30 C37 C38 108.4(5) yes . .
O36 C37 C38 110.9(8) yes . .
O33 C38 C37 109.7(9) yes . .
O33 C38 C39 111.4(6) yes . .
C37 C38 C39 112.0(7) yes . .
O34 C39 C38 109.9(7) yes . .
O34 C39 C40 108.9(8) yes . .
C38 C39 C40 108.7(5) yes . .
O35 C40 C39 106.5(5) yes . .
O35 C40 C41 111.4(6) yes . .
C39 C40 C41 109.4(8) yes . .
O36 C41 C40 106.6(6) yes . .
O36 C41 C42 106.2(6) yes . .
C40 C41 C42 113.9(9) yes . .
O37 C42 C41 116.3(10) yes . .
O37B C42 C41 116.5(16) yes . .
O35 C43 O40 110.1(5) yes . .
O35 C43 C44 109.0(5) yes . .
O40 C43 C44 111.2(8) yes . .
O38 C44 C43 111.4(8) yes . .
O38 C44 C45 110.9(5) yes . .
C43 C44 C45 109.4(5) yes . .
O39 C45 C44 111.5(5) yes . .
O39 C45 C46 107.0(7) yes . .
C44 C45 C46 109.4(5) yes . .
O1 C46 C45 107.7(5) yes . .
O1 C46 C47 111.0(5) yes . .
C45 C46 C47 110.2(7) yes . .
O40 C47 C46 110.0(5) yes . .
O40 C47 C48 106.1(5) yes . .
C46 C47 C48 113.9(8) yes . .
O41 C48 C47 108.6(6) yes . .
C50 C49 C54 114.5(14) yes . .
C50 C49 C55 117.0(16) yes . .
C50 C49 C79 102.9(11) yes . .
C54 C49 C55 108.1(10) yes . .
C54 C49 C79 105.3(15) yes . .
C55 C49 C79 108.0(14) yes . .
C49 C50 C51 115.4(14) yes . .
C49 C50 C58 114.0(15) yes . .
C49 C50 C80 101.0(10) yes . .
C51 C50 C58 97.2(10) yes . .
C51 C50 C80 109.4(17) yes . .
C58 C50 C80 120.4(15) yes . .
C50 C51 C52 122.8(11) yes . .
C50 C51 C59 112.3(15) yes . .
C52 C51 C59 117.5(10) yes . .
C51 C52 C53 119.4(12) yes . .
C51 C52 C62 121.8(11) yes . .
C53 C52 C62 106.5(9) yes . .
C52 C53 C54 119.0(12) yes . .
C52 C53 C64 106.4(8) yes . .
C54 C53 C64 121.0(9) yes . .
C49 C54 C53 127.1(11) yes . .
C49 C54 C67 106.0(12) yes . .
C53 C54 C67 119.4(8) yes . .
C49 C55 C56 126.9(11) yes . .
C49 C55 C68 106.8(11) yes . .
C56 C55 C68 119.5(9) yes . .
C55 C56 C57 118.5(11) yes . .
C55 C56 C72 121.8(8) yes . .
C57 C56 C72 107.1(9) yes . .
C56 C57 C58 119.5(12) yes . .
C56 C57 C74 105.3(9) yes . .
C58 C57 C74 121.1(9) yes . .
C50 C58 C57 121.8(10) yes . .
C50 C58 C78 110.7(14) yes . .
C57 C58 C78 121.7(12) yes . .
C51 C59 C60 120.5(14) yes . .
C51 C59 C78 107.0(11) yes . .
C60 C59 C78 121.9(13) yes . .
C59 C60 C61 121.4(10) yes . .
C59 C60 C77 118.4(16) yes . 2_656
C61 C60 C77 108.2(9) yes . 2_656
C60 C61 C62 118.4(11) yes . .
C60 C61 C75 108.0(13) yes . 2_656
C62 C61 C75 121.6(9) yes . 2_656
C52 C62 C61 120.3(15) yes . .
C52 C62 C63 109.9(9) yes . .
C61 C62 C63 118.6(9) yes . .
C62 C63 C64 106.0(9) yes . .
C62 C63 C73 120.3(10) yes . 2_656
C64 C63 C73 122.5(9) yes . 2_656
C53 C64 C63 111.2(8) yes . .
C53 C64 C65 120.7(12) yes . .
C63 C64 C65 117.1(7) yes . .
C64 C65 C66 118.0(9) yes . .
C64 C65 C71 122.2(7) yes . 2_656
C66 C65 C71 108.0(10) yes . 2_656
C65 C66 C67 120.9(8) yes . .
C65 C66 C70 107.3(7) yes . 2_656
C67 C66 C70 118.6(12) yes . 2_656
C54 C67 C66 119.9(11) yes . .
C54 C67 C68 108.1(9) yes . .
C66 C67 C68 121.7(9) yes . .
C55 C68 C67 108.6(9) yes . .
C55 C68 C69 118.7(10) yes . .
C67 C68 C69 119.8(7) yes . .
C68 C69 C70 119.5(12) yes . .
C68 C69 C71 121.7(7) yes . .
C70 C69 C71 107.2(7) yes . .
C66 C70 C69 107.7(10) yes 2_656 .
C66 C70 C70 119.7(8) yes 2_656 2_656
C69 C70 C70 120.7(9) yes . 2_656
C65 C71 C69 109.8(9) yes 2_656 .
C65 C71 C72 119.6(8) yes 2_656 .
C69 C71 C72 118.5(10) yes . .
C56 C72 C71 119.9(12) yes . .
C56 C72 C73 109.1(8) yes . .
C71 C72 C73 118.9(7) yes . .
C63 C73 C72 119.8(8) yes 2_656 .
C63 C73 C74 121.8(8) yes 2_656 .
C72 C73 C74 106.4(10) yes . .
C57 C74 C73 112.1(8) yes . .
C57 C74 C75 117.9(13) yes . .
C73 C74 C75 120.1(8) yes . .
C61 C75 C74 117.6(10) yes 2_656 .
C61 C75 C76 109.2(11) yes 2_656 .
C74 C75 C76 120.7(13) yes . .
C75 C76 C77 106.8(11) yes . .
C75 C76 C78 119.3(9) yes . .
C77 C76 C78 121.4(16) yes . .
C60 C77 C76 107.9(13) yes 2_656 .
C60 C77 C77 119.7(10) yes 2_656 2_656
C76 C77 C77 120.5(13) yes . 2_656
C58 C78 C59 110.4(12) yes . .
C58 C78 C76 119.1(14) yes . .
C59 C78 C76 118.0(9) yes . .
N1 C79 C49 107.9(16) yes . .
N1 C80 C50 110.8(13) yes . .
O42 C81 N1 119(3) yes . .
O42 C81 C82 124(3) yes . .
N1 C81 C82 116(3) yes . .
C81 C82 C83 114(2) yes . .
C82 C83 C84 114(3) yes . .
O43 C84 O44 138.5(19) yes . .
O43 C84 C83 113(3) yes . .
O44 C84 C83 105(3) yes . .
C26 O23 H1 114.597 no . .
C33 O29 H2 115.853 no . .
C45 O39 H3 87.240 no . .
O1 C1 H4 108.717 no . .
O5 C1 H4 108.724 no . .
C2 C1 H4 108.724 no . .
O2 C2 H5 107.484 no . .
C1 C2 H5 107.496 no . .
C3 C2 H5 107.494 no . .
O3 C3 H6 108.912 no . .
C2 C3 H6 108.919 no . .
C4 C3 H6 108.907 no . .
O4 C4 H7 109.498 no . .
C3 C4 H7 109.500 no . .
C5 C4 H7 109.498 no . .
O5 C5 H8 109.603 no . .
C4 C5 H8 109.599 no . .
C6 C5 H8 109.612 no . .
O6 C6 H9 109.815 no . .
O6 C6 H10 109.813 no . .
C5 C6 H9 109.811 no . .
C5 C6 H10 109.804 no . .
H9 C6 H10 108.256 no . .
O4 C7 H11 108.672 no . .
O11 C7 H11 108.670 no . .
C8 C7 H11 108.666 no . .
O8 C8 H12 107.581 no . .
C7 C8 H12 107.570 no . .
C9 C8 H12 107.570 no . .
O9 C9 H13 108.756 no . .
C8 C9 H13 108.764 no . .
C10 C9 H13 108.753 no . .
O10 C10 H14 109.146 no . .
C9 C10 H14 109.145 no . .
C11 C10 H14 109.146 no . .
O11 C11 H15 108.954 no . .
C10 C11 H15 108.953 no . .
C12 C11 H15 108.954 no . .
O10 C13 H16 108.432 no . .
O16 C13 H16 108.452 no . .
C14 C13 H16 108.445 no . .
O13 C14 H17 107.953 no . .
C13 C14 H17 107.955 no . .
C15 C14 H17 107.957 no . .
O14 C15 H18 109.483 no . .
C14 C15 H18 109.494 no . .
C16 C15 H18 109.495 no . .
O15 C16 H19 109.268 no . .
C15 C16 H19 109.265 no . .
C17 C16 H19 109.257 no . .
O16 C17 H20 110.062 no . .
C16 C17 H20 110.056 no . .
C18 C17 H20 110.053 no . .
O17 C18 H21 108.825 no . .
O17 C18 H22 108.819 no . .
C17 C18 H21 108.830 no . .
C17 C18 H22 108.829 no . .
H21 C18 H22 107.677 no . .
O15 C19 H23 108.098 no . .
O21 C19 H23 108.105 no . .
C20 C19 H23 108.090 no . .
O18 C20 H24 108.166 no . .
C19 C20 H24 108.170 no . .
C21 C20 H24 108.181 no . .
O19 C21 H25 108.967 no . .
C20 C21 H25 108.969 no . .
C22 C21 H25 108.972 no . .
O20 C22 H26 110.002 no . .
C21 C22 H26 109.990 no . .
C23 C22 H26 109.988 no . .
O21 C23 H27 109.093 no . .
C22 C23 H27 109.089 no . .
C24 C23 H27 109.091 no . .
O22 C24 H28 109.751 no . .
O22 C24 H29 109.741 no . .
C23 C24 H28 109.724 no . .
C23 C24 H29 109.735 no . .
H28 C24 H29 108.206 no . .
O20 C25 H30 108.543 no . .
O26 C25 H30 108.545 no . .
C26 C25 H30 108.554 no . .
O23 C26 H31 109.360 no . .
C25 C26 H31 109.367 no . .
C27 C26 H31 109.359 no . .
O24 C27 H32 108.865 no . .
C26 C27 H32 108.854 no . .
C28 C27 H32 108.861 no . .
O25 C28 H33 109.866 no . .
C27 C28 H33 109.866 no . .
C29 C28 H33 109.861 no . .
O26 C29 H34 109.367 no . .
C28 C29 H34 109.373 no . .
C30 C29 H34 109.375 no . .
O25 C31 H35 108.525 no . .
O31 C31 H35 108.522 no . .
C32 C31 H35 108.532 no . .
O28 C32 H36 108.378 no . .
C31 C32 H36 108.395 no . .
C33 C32 H36 108.394 no . .
O29 C33 H37 108.824 no . .
C32 C33 H37 108.827 no . .
C34 C33 H37 108.817 no . .
O30 C34 H38 109.411 no . .
C33 C34 H38 109.399 no . .
C35 C34 H38 109.401 no . .
O31 C35 H39 109.249 no . .
C34 C35 H39 109.253 no . .
C36 C35 H39 109.264 no . .
O30 C37 H40 108.654 no . .
O36 C37 H40 108.665 no . .
C38 C37 H40 108.667 no . .
O33 C38 H41 107.854 no . .
C37 C38 H41 107.853 no . .
C39 C38 H41 107.862 no . .
O34 C39 H42 109.794 no . .
C38 C39 H42 109.798 no . .
C40 C39 H42 109.787 no . .
O35 C40 H43 109.827 no . .
C39 C40 H43 109.828 no . .
C41 C40 H43 109.821 no . .
O36 C41 H44 110.003 no . .
C40 C41 H44 109.992 no . .
C42 C41 H44 109.994 no . .
O35 C43 H45 108.830 no . .
O40 C43 H45 108.833 no . .
C44 C43 H45 108.838 no . .
O38 C44 H46 108.349 no . .
C43 C44 H46 108.363 no . .
C45 C44 H46 108.341 no . .
O39 C45 H47 109.612 no . .
C44 C45 H47 109.612 no . .
C46 C45 H47 109.617 no . .
O1 C46 H48 109.306 no . .
C45 C46 H48 109.311 no . .
C47 C46 H48 109.322 no . .
O40 C47 H49 108.890 no . .
C46 C47 H49 108.908 no . .
C48 C47 H49 108.907 no . .
O41 C48 H50 109.973 no . .
O41 C48 H51 109.972 no . .
C47 C48 H50 109.966 no . .
C47 C48 H51 109.961 no . .
H50 C48 H51 108.342 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Na1 O5 2.494(6) yes .
Na1 O5 2.494(6) yes 2_657
Na1 O6 2.375(7) yes .
Na1 O6 2.375(7) yes 2_657
Na1 O7 2.357(7) yes .
Na1 O7 2.357(7) yes 2_657
O1 C1 1.402(11) yes .
O1 C46 1.445(8) yes .
O2 C2 1.432(6) yes .
O3 C3 1.431(7) yes .
O4 C4 1.441(9) yes .
O4 C7 1.412(9) yes .
O5 C1 1.410(6) yes .
O5 C5 1.442(9) yes .
O6 C6 1.420(12) yes .
O8 C8 1.402(6) yes .
O9 C9 1.439(7) yes .
O10 C10 1.428(12) yes .
O10 C13 1.419(8) yes .
O11 C7 1.411(7) yes .
O11 C11 1.430(13) yes .
O12 C12 1.31(3) yes .
O12B C12 1.412(14) yes .
O13 C14 1.438(8) yes .
O14 C15 1.420(10) yes .
O15 C16 1.433(11) yes .
O15 C19 1.412(10) yes .
O16 C13 1.412(7) yes .
O16 C17 1.435(12) yes .
O17 C18 1.466(12) yes .
O18 C20 1.442(6) yes .
O19 C21 1.457(10) yes .
O20 C22 1.451(8) yes .
O20 C25 1.405(10) yes .
O21 C19 1.409(6) yes .
O21 C23 1.451(8) yes .
O22 C24 1.424(11) yes .
O23 C26 1.445(7) yes .
O24 C27 1.423(9) yes .
O25 C28 1.429(9) yes .
O25 C31 1.429(8) yes .
O26 C25 1.417(7) yes .
O26 C29 1.450(9) yes .
O27 C30 1.35(2) yes .
O27B C30 1.326(18) yes .
O28 C32 1.430(9) yes .
O29 C33 1.421(7) yes .
O30 C34 1.437(12) yes .
O30 C37 1.407(9) yes .
O31 C31 1.381(9) yes .
O31 C35 1.435(13) yes .
O32 C36 1.451(13) yes .
O32B C36 1.36(4) yes .
O33 C38 1.421(13) yes .
O34 C39 1.418(9) yes .
O35 C40 1.451(11) yes .
O35 C43 1.416(12) yes .
O36 C37 1.414(12) yes .
O36 C41 1.448(12) yes .
O37 C42 1.319(16) yes .
O37B C42 1.149(19) yes .
O38 C44 1.418(10) yes .
O39 C45 1.433(8) yes .
O40 C43 1.414(9) yes .
O40 C47 1.413(9) yes .
O41 C48 1.427(14) yes .
O42 C81 1.22(3) yes .
O43 C84 1.20(4) yes .
O44 C84 1.21(5) yes .
N1 C79 1.42(3) yes .
N1 C80 1.48(3) yes .
N1 C81 1.32(4) yes .
C1 C2 1.534(7) yes .
C2 C3 1.511(9) yes .
C3 C4 1.508(7) yes .
C4 C5 1.519(8) yes .
C5 C6 1.522(7) yes .
C7 C8 1.524(8) yes .
C8 C9 1.526(13) yes .
C9 C10 1.509(7) yes .
C10 C11 1.512(9) yes .
C11 C12 1.546(9) yes .
C13 C14 1.524(12) yes .
C14 C15 1.535(14) yes .
C15 C16 1.510(7) yes .
C16 C17 1.538(11) yes .
C17 C18 1.505(8) yes .
C19 C20 1.524(12) yes .
C20 C21 1.518(10) yes .
C21 C22 1.487(7) yes .
C22 C23 1.520(12) yes .
C23 C24 1.500(7) yes .
C25 C26 1.546(10) yes .
C26 C27 1.513(9) yes .
C27 C28 1.554(8) yes .
C28 C29 1.508(11) yes .
C29 C30 1.519(9) yes .
C31 C32 1.561(8) yes .
C32 C33 1.513(13) yes .
C33 C34 1.512(10) yes .
C34 C35 1.522(8) yes .
C35 C36 1.527(11) yes .
C37 C38 1.550(9) yes .
C38 C39 1.515(14) yes .
C39 C40 1.518(13) yes .
C40 C41 1.535(9) yes .
C41 C42 1.524(13) yes .
C43 C44 1.526(9) yes .
C44 C45 1.536(9) yes .
C45 C46 1.510(9) yes .
C46 C47 1.525(9) yes .
C47 C48 1.506(11) yes .
C49 C50 1.55(2) yes .
C49 C54 1.46(2) yes .
C49 C55 1.42(3) yes .
C49 C79 1.638(18) yes .
C50 C51 1.55(3) yes .
C50 C58 1.57(3) yes .
C50 C80 1.594(17) yes .
C51 C52 1.36(2) yes .
C51 C59 1.451(16) yes .
C52 C53 1.499(16) yes .
C52 C62 1.479(16) yes .
C53 C54 1.365(18) yes .
C53 C64 1.454(14) yes .
C54 C67 1.468(13) yes .
C55 C56 1.371(18) yes .
C55 C68 1.468(12) yes .
C56 C57 1.518(13) yes .
C56 C72 1.436(16) yes .
C57 C58 1.36(2) yes .
C57 C74 1.430(17) yes .
C58 C78 1.418(14) yes .
C59 C60 1.418(16) yes .
C59 C78 1.42(3) yes .
C60 C61 1.42(3) yes .
C60 C77 1.46(2) yes 2_656
C61 C62 1.377(16) yes .
C61 C75 1.425(13) yes 2_656
C62 C63 1.457(15) yes .
C63 C64 1.459(13) yes .
C63 C73 1.315(11) yes 2_656
C64 C65 1.387(13) yes .
C65 C66 1.475(17) yes .
C65 C71 1.404(10) yes 2_656
C66 C67 1.374(12) yes .
C66 C70 1.467(14) yes 2_656
C67 C68 1.403(18) yes .
C68 C69 1.378(14) yes .
C69 C70 1.451(11) yes .
C69 C71 1.463(18) yes .
C70 C70 1.344(19) yes 2_656
C71 C72 1.394(11) yes .
C72 C73 1.473(13) yes .
C73 C74 1.422(14) yes .
C74 C75 1.405(13) yes .
C75 C76 1.45(3) yes .
C76 C77 1.436(13) yes .
C76 C78 1.396(19) yes .
C77 C77 1.37(3) yes 2_656
C81 C82 1.56(4) yes .
C82 C83 1.60(5) yes .
C83 C84 1.52(3) yes .
O23 H1 0.921 no .
O29 H2 0.923 no .
O39 H3 0.934 no .
C1 H4 1.000 no .
C2 H5 1.000 no .
C3 H6 1.000 no .
C4 H7 1.000 no .
C5 H8 1.000 no .
C6 H9 0.990 no .
C6 H10 0.990 no .
C7 H11 1.000 no .
C8 H12 1.000 no .
C9 H13 1.000 no .
C10 H14 1.000 no .
C11 H15 1.000 no .
C13 H16 1.000 no .
C14 H17 1.000 no .
C15 H18 1.000 no .
C16 H19 1.000 no .
C17 H20 1.000 no .
C18 H21 0.990 no .
C18 H22 0.990 no .
C19 H23 1.000 no .
C20 H24 1.000 no .
C21 H25 1.000 no .
C22 H26 1.000 no .
C23 H27 1.000 no .
C24 H28 0.990 no .
C24 H29 0.990 no .
C25 H30 1.000 no .
C26 H31 1.000 no .
C27 H32 1.000 no .
C28 H33 1.000 no .
C29 H34 1.000 no .
C31 H35 1.000 no .
C32 H36 1.000 no .
C33 H37 1.000 no .
C34 H38 1.000 no .
C35 H39 1.000 no .
C37 H40 1.000 no .
C38 H41 1.000 no .
C39 H42 1.000 no .
C40 H43 1.000 no .
C41 H44 1.000 no .
C43 H45 1.000 no .
C44 H46 1.000 no .
C45 H47 1.000 no .
C46 H48 1.000 no .
C47 H49 1.000 no .
C48 H50 0.990 no .
C48 H51 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Na1 C1 3.487(8) no 2_657
Na1 C5 3.367(9) no 2_657
Na1 C6 3.227(9) no 2_657
O1 O2 2.779(6) no .
O1 O39 2.764(5) no .
O1 O41 3.558(6) no .
O1 C3 3.005(7) no .
O1 C4 3.526(8) no .
O1 C5 2.834(7) no .
O1 C48 3.024(6) no .
O2 O3 2.928(6) no .
O2 O39 3.013(8) no .
O3 O4 2.787(6) no .
O3 O8 2.910(7) no .
O3 C7 3.520(7) no .
O4 O6 3.569(7) no .
O4 O8 2.760(6) no .
O4 C6 3.004(6) no .
O4 C9 2.980(8) no .
O4 C10 3.547(8) no .
O4 C11 2.922(8) no .
O5 O41 3.419(7) no .
O5 C3 2.839(6) no .
O5 C46 3.281(9) no .
O5 C48 3.203(10) no .
O6 O11 3.507(7) no .
O6 C4 2.955(7) no .
O7 O41 2.692(11) no 2_657
O7 C1 3.261(13) no .
O7 C48 3.427(14) no 2_657
O8 O9 2.915(9) no .
O9 O10 2.792(7) no .
O9 O13 2.885(10) no .
O9 C13 3.521(8) no .
O10 O12 3.57(3) no .
O10 O13 2.817(7) no .
O10 C12 3.026(10) no .
O10 C15 2.993(11) no .
O10 C16 3.540(11) no .
O10 C17 2.893(10) no .
O11 O12 2.807(18) no .
O11 O12B 2.861(12) no .
O11 C4 3.320(8) no .
O11 C6 3.337(8) no .
O11 C9 2.835(8) no .
O12 O16 3.56(3) no .
O12 C10 2.949(17) no .
O13 O14 2.876(11) no .
O14 O15 2.803(6) no .
O14 O18 2.874(11) no .
O14 C19 3.557(8) no .
O15 O18 2.762(9) no .
O15 C18 3.024(10) no .
O15 C21 2.994(11) no .
O15 C22 3.526(11) no .
O15 C23 2.886(9) no .
O16 O17 2.826(10) no .
O16 C10 3.323(10) no .
O16 C12 3.349(14) no .
O16 C15 2.868(9) no .
O17 O21 3.562(12) no .
O17 C16 2.986(7) no .
O18 O19 2.862(9) no .
O19 O20 2.818(6) no .
O19 O23 2.894(8) no .
O19 C25 3.584(7) no .
O20 O22 3.547(6) no .
O20 O23 2.744(9) no .
O20 C24 3.030(8) no .
O20 C27 2.948(8) no .
O20 C28 3.498(8) no .
O20 C29 2.838(7) no .
O21 O22 2.792(7) no .
O21 C16 3.320(10) no .
O21 C18 3.349(14) no .
O21 C21 2.843(8) no .
O22 O26 3.474(7) no .
O22 C22 2.909(6) no .
O22 C25 3.589(9) no .
O23 O24 2.873(6) no .
O24 O25 2.814(8) no .
O24 O28 2.865(6) no .
O25 O27 3.441(10) no .
O25 O28 2.701(7) no .
O25 C30 3.014(8) no .
O25 C33 3.035(7) no .
O25 C34 3.538(9) no .
O25 C35 2.883(10) no .
O26 O27 2.859(12) no .
O26 O27B 2.873(16) no .
O26 C22 3.325(8) no .
O26 C24 3.315(11) no .
O26 C27 2.863(6) no .
O27 O31 3.284(13) no .
O27 C28 2.864(10) no .
O27 C31 3.451(11) no .
O28 O29 2.905(8) no .
O28 C28 3.554(7) no .
O29 O30 2.851(9) no .
O29 O33 2.794(11) no .
O29 C37 3.580(12) no .
O30 O33 2.734(6) no .
O30 C36 3.045(8) no .
O30 C39 3.034(11) no .
O30 C40 3.557(13) no .
O30 C41 2.880(13) no .
O31 O32 2.784(10) no .
O31 O32B 2.87(4) no .
O31 C28 3.282(8) no .
O31 C30 3.289(9) no .
O31 C33 2.862(6) no .
O32 C34 2.997(8) no .
O32B C30 3.57(4) no .
O33 O34 2.903(13) no .
O33 C34 3.535(8) no .
O34 O35 2.761(9) no .
O34 O38 3.027(13) no .
O34 C43 3.541(13) no .
O35 O37 3.590(8) no .
O35 O38 2.802(7) no .
O35 C42 3.035(7) no .
O35 C45 2.930(10) no .
O35 C46 3.457(11) no .
O35 C47 2.813(11) no .
O36 O37 2.808(15) no .
O36 O37B 2.70(3) no .
O36 C34 3.350(12) no .
O36 C36 3.422(12) no .
O36 C39 2.866(7) no .
O37 O40 3.342(12) no .
O37 C40 3.021(9) no .
O37B C40 3.598(16) no .
O38 O39 2.933(9) no .
O39 C1 3.544(8) no .
O40 O41 2.744(11) no .
O40 C40 3.270(13) no .
O40 C42 3.235(13) no .
O40 C45 2.853(6) no .
O41 C1 3.561(7) no .
O41 C46 2.908(8) no .
O42 O44 3.31(3) no .
O42 C79 2.83(4) no .
O42 C83 2.93(4) no .
O42 C84 3.31(3) no .
O44 C81 3.13(3) no .
O44 C82 2.52(3) no .
N1 C51 3.441(16) no .
N1 C54 3.146(14) no .
C1 C4 2.880(9) no .
C1 C45 3.528(11) no .
C1 C47 3.384(11) no .
C1 C48 3.430(9) no .
C2 C5 2.851(8) no .
C2 C46 3.588(10) no .
C3 C7 3.523(8) no .
C4 C8 3.572(9) no .
C5 C7 3.444(8) no .
C6 C7 3.524(8) no .
C7 C10 2.900(12) no .
C8 C11 2.869(9) no .
C9 C13 3.519(10) no .
C10 C14 3.573(13) no .
C11 C13 3.436(12) no .
C12 C13 3.515(13) no .
C13 C16 2.885(14) no .
C14 C17 2.863(8) no .
C15 C19 3.521(12) no .
C16 C20 3.561(14) no .
C17 C19 3.446(14) no .
C18 C19 3.510(14) no .
C19 C22 2.857(11) no .
C20 C23 2.875(8) no .
C21 C25 3.491(10) no .
C22 C26 3.586(11) no .
C23 C25 3.405(13) no .
C24 C25 3.488(12) no .
C25 C28 2.884(9) no .
C26 C29 2.881(11) no .
C27 C31 3.547(8) no .
C28 C32 3.580(9) no .
C29 C31 3.414(9) no .
C30 C31 3.473(10) no .
C31 C34 2.872(12) no .
C32 C35 2.880(13) no .
C33 C37 3.496(13) no .
C34 C38 3.555(12) no .
C35 C37 3.434(11) no .
C36 C37 3.540(11) no .
C37 C40 2.871(15) no .
C38 C41 2.887(12) no .
C39 C43 3.528(15) no .
C41 C43 3.453(13) no .
C42 C43 3.516(11) no .
C43 C46 2.858(11) no .
C44 C47 2.876(8) no .
C49 C52 2.98(3) no .
C49 C57 2.96(3) no .
C49 C66 3.593(15) no .
C49 C69 3.556(17) no .
C49 C81 3.59(3) no .
C50 C53 2.95(3) no .
C50 C56 2.96(3) no .
C51 C54 2.830(15) no .
C51 C57 3.55(3) no .
C51 C61 2.894(16) no .
C51 C64 3.555(17) no .
C51 C76 3.54(3) no .
C52 C58 3.54(3) no .
C52 C60 2.800(16) no .
C52 C65 3.593(13) no .
C52 C73 3.559(11) no 2_656
C52 C78 3.49(2) no .
C52 C80 3.46(3) no .
C53 C55 3.534(19) no .
C53 C66 2.823(13) no .
C53 C68 3.522(18) no .
C53 C73 3.566(11) no 2_656
C53 C79 3.50(3) no .
C54 C56 3.54(2) no .
C54 C62 3.569(17) no .
C54 C63 3.585(15) no .
C54 C65 2.865(13) no .
C54 C69 3.537(16) no .
C54 C80 3.411(19) no .
C55 C58 2.845(14) no .
C55 C66 3.554(14) no .
C55 C71 2.852(15) no .
C55 C73 3.572(16) no .
C55 C74 3.529(16) no .
C55 C80 3.523(19) no .
C56 C63 3.516(14) no 2_656
C56 C67 3.524(18) no .
C56 C69 2.806(11) no .
C56 C75 3.584(12) no .
C56 C79 3.52(3) no .
C57 C59 3.53(2) no .
C57 C63 3.521(14) no 2_656
C57 C76 2.815(11) no .
C58 C60 3.581(19) no .
C58 C72 3.559(17) no .
C58 C73 3.550(19) no .
C58 C75 2.79(2) no .
C59 C62 2.81(3) no .
C59 C75 3.557(15) no 2_656
C59 C76 3.576(12) no 2_656
C59 C77 2.813(19) no .
C59 C80 3.543(17) no .
C60 C74 3.519(14) no 2_656
C60 C76 2.83(3) no .
C60 C78 3.572(15) no 2_656
C61 C64 3.540(13) no .
C61 C73 2.780(13) no 2_656
C61 C77 3.53(3) no .
C61 C78 3.557(19) no 2_656
C62 C65 3.539(13) no .
C62 C74 2.799(13) no 2_656
C62 C76 3.55(2) no 2_656
C62 C77 3.53(3) no 2_656
C63 C71 2.801(14) no 2_656
C63 C75 2.821(15) no 2_656
C64 C67 2.834(18) no .
C64 C69 3.568(14) no 2_656
C64 C70 3.570(16) no 2_656
C64 C72 2.831(10) no 2_656
C65 C68 3.556(14) no 2_656
C65 C70 3.544(19) no .
C65 C73 2.800(11) no 2_656
C66 C68 3.566(11) no 2_656
C66 C69 2.81(2) no .
C66 C72 3.557(11) no 2_656
C67 C69 3.547(9) no 2_656
C67 C70 2.790(13) no .
C67 C71 3.533(12) no 2_656
C67 C79 3.258(17) no .
C68 C70 2.815(10) no 2_656
C68 C72 2.851(18) no .
C68 C79 3.243(19) no .
C70 C71 3.530(18) no 2_656
C70 C72 3.560(14) no .
C71 C74 3.534(12) no .
C72 C75 3.568(11) no .
C74 C77 3.549(17) no .
C74 C78 2.85(3) no .
C75 C77 3.53(3) no 2_656
C77 C78 2.863(13) no 2_656
C78 C80 3.573(17) no .
C80 C82 2.95(4) no .
C81 C84 3.32(4) no .
Cl1 O13 3.290(16) no 3_545
Cl1 O38 2.989(14) no 3_555
Cl1 C44 3.508(15) no 3_555
O1 C64 3.328(15) no .
O1 C65 3.573(15) no .
O2 O24 3.234(6) no 2_656
O2 O28 2.877(6) no 2_656
O2 C20 3.448(10) no 3_445
O3 O23 3.294(6) no 2_656
O3 O24 2.808(6) no 2_656
O4 C62 3.33(3) no .
O7 O21 3.249(6) no 3_445
O7 O22 2.782(9) no 3_445
O7 C24 3.503(9) no 3_445
O8 O19 3.376(8) no 2_656
O8 O23 2.985(5) no 2_656
O8 C32 3.203(8) no 3_455
O9 O18 3.355(8) no 2_656
O9 O19 2.851(5) no 2_656
O9 C31 3.532(11) no 3_455
O9 C32 3.516(11) no 3_455
O10 C60 3.396(15) no .
O12 O32 3.31(3) no 4_657
O12 C36 3.18(3) no 4_657
O12B O36 3.434(9) no 4_657
O12B O37B 2.76(3) no 4_657
O12B C42 3.409(14) no 4_657
O12B C82 3.40(3) no .
O12B C83 3.39(3) no .
O13 Cl1 3.290(16) no 3_455
O13 O14 3.443(10) no 2_656
O13 O18 2.938(5) no 2_656
O14 O13 3.443(10) no 2_656
O14 O14 2.791(5) no 2_656
O15 C76 3.521(9) no .
O15 C78 3.360(10) no .
O17 O42 2.72(3) no 4_657
O17 O43 3.471(15) no 4_657
O17 C48 3.509(8) no 4_657
O17 C83 3.43(3) no 4_657
O17 C84 3.36(3) no 4_657
O18 O9 3.355(8) no 2_656
O18 O13 2.938(5) no 2_656
O19 O8 3.376(8) no 2_656
O19 O9 2.851(5) no 2_656
O19 O28 2.838(8) no 4_656
O19 C32 3.208(11) no 4_656
O20 C57 3.558(12) no .
O20 C74 3.567(10) no .
O21 O7 3.249(6) no 3_555
O22 O7 2.782(9) no 3_555
O23 O3 3.294(6) no 2_656
O23 O8 2.985(5) no 2_656
O23 O29 3.056(9) no 4_656
O24 O2 3.234(6) no 2_656
O24 O3 2.808(6) no 2_656
O24 C3 3.593(5) no 2_656
O25 C56 3.376(13) no .
O25 C72 3.450(10) no .
O28 O2 2.877(6) no 2_656
O28 O19 2.838(8) no 4_646
O28 O39 3.279(5) no 2_656
O29 O23 3.056(9) no 4_646
O29 O38 3.358(6) no 2_656
O29 O39 2.787(6) no 2_656
O30 C68 3.306(10) no .
O30 C69 3.427(8) no .
O31 C8 3.512(10) no 3_545
O32 O12 3.31(3) no 4_647
O33 O34 3.463(8) no 2_656
O33 O38 2.932(9) no 2_656
O34 O33 3.463(8) no 2_656
O34 O34 2.766(9) no 2_656
O35 C66 3.288(9) no .
O35 C67 3.497(11) no .
O36 O12B 3.434(9) no 4_647
O37 O44 3.36(3) no 4_647
O37 C82 2.94(3) no 4_647
O37 C83 3.04(3) no 4_647
O37 C84 3.54(3) no 4_647
O37B O12B 2.76(3) no 4_647
O37B O42 3.56(3) no .
O37B C12 2.967(17) no 4_647
O38 Cl1 2.989(14) no 3_445
O38 O29 3.358(6) no 2_656
O38 O33 2.932(9) no 2_656
O39 O28 3.279(5) no 2_656
O39 O29 2.787(6) no 2_656
O39 C25 3.385(9) no 3_445
O42 O17 2.72(3) no 4_647
O42 O37B 3.56(3) no .
O43 O17 3.471(15) no 4_647
O44 O37 3.36(3) no 4_657
C3 O24 3.593(5) no 2_656
C3 C63 3.448(19) no .
C8 O31 3.512(10) no 3_455
C9 C61 3.423(18) no .
C12 O37B 2.967(17) no 4_657
C20 O2 3.448(10) no 3_555
C21 C75 3.567(11) no .
C21 C76 3.597(14) no .
C24 O7 3.503(9) no 3_555
C25 O39 3.385(9) no 3_555
C31 O9 3.532(11) no 3_545
C32 O8 3.203(8) no 3_545
C32 O9 3.516(11) no 3_545
C32 O19 3.208(11) no 4_646
C33 C71 3.550(11) no .
C36 O12 3.18(3) no 4_647
C42 O12B 3.409(14) no 4_647
C44 Cl1 3.508(15) no 3_445
C45 C65 3.448(13) no .
C48 O17 3.509(8) no 4_647
C56 O25 3.376(13) no .
C57 O20 3.558(12) no .
C60 O10 3.396(15) no .
C61 C9 3.423(18) no .
C62 O4 3.33(3) no .
C63 C3 3.448(19) no .
C64 O1 3.328(15) no .
C65 O1 3.573(15) no .
C65 C45 3.448(13) no .
C66 O35 3.288(9) no .
C67 O35 3.497(11) no .
C68 O30 3.306(10) no .
C69 O30 3.427(8) no .
C71 C33 3.550(11) no .
C72 O25 3.450(10) no .
C74 O20 3.567(10) no .
C75 C21 3.567(11) no .
C76 O15 3.521(9) no .
C76 C21 3.597(14) no .
C78 O15 3.360(10) no .
C82 O12B 3.40(3) no .
C82 O37 2.94(3) no 4_657
C83 O12B 3.39(3) no .
C83 O17 3.43(3) no 4_647
C83 O37 3.04(3) no 4_657
C84 O17 3.36(3) no 4_647
C84 O37 3.54(3) no 4_657
Na1 H4 3.4086 no .
Na1 H4 3.4086 no 2_657
Na1 H7 3.4444 no .
Na1 H7 3.4444 no 2_657
Na1 H9 3.3903 no .
Na1 H9 3.3903 no 2_657
O1 H3 3.5360 no .
O1 H5 3.2278 no .
O1 H6 2.7611 no .
O1 H8 2.4780 no .
O1 H47 2.5621 no .
O1 H49 2.6344 no .
O1 H51 2.7388 no .
O2 H4 2.6778 no .
O2 H6 2.6140 no .
O3 H5 2.5808 no .
O3 H7 2.5701 no .
O3 H11 3.4166 no .
O4 H6 2.5721 no .
O4 H8 2.6580 no .
O4 H10 2.7031 no .
O4 H12 3.2274 no .
O4 H13 2.7034 no .
O4 H15 2.6404 no .
O5 H5 2.6385 no .
O5 H6 3.2189 no .
O5 H7 2.5913 no .
O5 H9 2.5754 no .
O5 H10 3.2268 no .
O5 H48 3.3322 no .
O5 H51 2.4388 no .
O6 H7 2.6395 no .
O6 H7 3.4945 no 2_657
O6 H8 3.2585 no .
O6 H11 3.3859 no .
O7 H4 2.6242 no .
O7 H5 3.0863 no .
O7 H9 3.5749 no 2_657
O7 H51 3.1989 no 2_657
O8 H11 2.6382 no .
O8 H13 2.6378 no .
O9 H12 2.6206 no .
O9 H14 2.5655 no .
O9 H16 3.4342 no .
O10 H13 2.5549 no .
O10 H15 2.5906 no .
O10 H17 3.2514 no .
O10 H18 2.7115 no .
O10 H20 2.6145 no .
O11 H7 3.3452 no .
O11 H10 2.5945 no .
O11 H12 2.6304 no .
O11 H13 3.1842 no .
O11 H14 2.6753 no .
O12 H14 2.6206 no .
O12 H15 3.2138 no .
O12 H16 3.3507 no .
O12B H10 2.8070 no .
O12B H15 2.6278 no .
O13 H16 2.6616 no .
O13 H18 2.6607 no .
O14 H17 2.6073 no .
O14 H19 2.5828 no .
O14 H23 3.4706 no .
O15 H18 2.5795 no .
O15 H20 2.6408 no .
O15 H22 2.7410 no .
O15 H24 3.2348 no .
O15 H25 2.7325 no .
O15 H27 2.5577 no .
O16 H14 3.3550 no .
O16 H17 2.6267 no .
O16 H18 3.2107 no .
O16 H19 2.6599 no .
O16 H21 2.4946 no .
O16 H22 3.1866 no .
O17 H19 2.6083 no .
O17 H20 3.3385 no .
O17 H23 3.3095 no .
O18 H23 2.6819 no .
O18 H25 2.6097 no .
O19 H1 3.1173 no .
O19 H24 2.5710 no .
O19 H26 2.6086 no .
O19 H30 3.5067 no .
O20 H1 3.4134 no .
O20 H25 2.5079 no .
O20 H27 2.6231 no .
O20 H29 2.7665 no .
O20 H31 3.2483 no .
O20 H32 2.6629 no .
O20 H34 2.4867 no .
O21 H19 3.3542 no .
O21 H22 2.5961 no .
O21 H24 2.6657 no .
O21 H25 3.2042 no .
O21 H26 2.6388 no .
O21 H28 2.5320 no .
O21 H29 3.2288 no .
O22 H26 2.5806 no .
O22 H27 3.2467 no .
O22 H30 3.2391 no .
O23 H30 2.6861 no .
O23 H32 2.5627 no .
O24 H1 3.4289 no .
O24 H31 2.5886 no .
O24 H33 2.6410 no .
O24 H35 3.5307 no .
O25 H32 2.5666 no .
O25 H34 2.6249 no .
O25 H36 3.2574 no .
O25 H37 2.7987 no .
O25 H39 2.5626 no .
O26 H26 3.3819 no .
O26 H29 2.5846 no .
O26 H31 2.6781 no .
O26 H32 3.2223 no .
O26 H33 2.6318 no .
O27 H33 2.5517 no .
O27 H34 3.2228 no .
O27 H35 3.1385 no .
O27B H29 2.7142 no .
O27B H34 2.6039 no .
O28 H2 2.9496 no .
O28 H35 2.6710 no .
O28 H37 2.5812 no .
O29 H36 2.5210 no .
O29 H38 2.5899 no .
O29 H40 3.5147 no .
O30 H2 3.5106 no .
O30 H37 2.5195 no .
O30 H39 2.6138 no .
O30 H41 3.2369 no .
O30 H42 2.8072 no .
O30 H44 2.5545 no .
O31 H33 3.3179 no .
O31 H36 2.7018 no .
O31 H37 3.2472 no .
O31 H38 2.6473 no .
O32 H38 2.6410 no .
O32 H39 3.3022 no .
O32 H40 3.3678 no .
O32B H39 2.3377 no .
O33 H2 3.2323 no .
O33 H38 3.5802 no .
O33 H40 2.6816 no .
O33 H42 2.6126 no .
O34 H41 2.5357 no .
O34 H43 2.5906 no .
O34 H45 3.4547 no .
O35 H42 2.5761 no .
O35 H44 2.7008 no .
O35 H46 3.2441 no .
O35 H47 2.6555 no .
O35 H49 2.4753 no .
O36 H38 3.4069 no .
O36 H41 2.7041 no .
O36 H42 3.2363 no .
O36 H43 2.5761 no .
O37 H43 2.7660 no .
O37 H44 3.2408 no .
O37 H45 3.4204 no .
O37B H44 2.6001 no .
O38 H3 2.2686 no .
O38 H45 2.6589 no .
O38 H47 2.6328 no .
O39 H4 3.4538 no .
O39 H46 2.6161 no .
O39 H48 2.5372 no .
O40 H43 3.3178 no .
O40 H46 2.6510 no .
O40 H47 3.2204 no .
O40 H48 2.6420 no .
O40 H50 2.5229 no .
O40 H51 3.1993 no .
O41 H4 3.2056 no .
O41 H48 2.5641 no .
O41 H49 3.2415 no .
C1 H6 2.7794 no .
C1 H7 3.2012 no .
C1 H8 2.5611 no .
C1 H48 2.4248 no .
C1 H51 2.9625 no .
C2 H7 2.7068 no .
C2 H8 3.1285 no .
C3 H4 3.3672 no .
C3 H8 2.6447 no .
C3 H11 3.5250 no .
C4 H5 2.6996 no .
C4 H9 3.3939 no .
C4 H10 2.7646 no .
C4 H11 2.4281 no .
C5 H4 3.2308 no .
C5 H5 3.2309 no .
C5 H6 2.6767 no .
C5 H11 3.5353 no .
C5 H51 2.9306 no .
C6 H7 2.7547 no .
C6 H51 3.1730 no .
C7 H7 2.4437 no .
C7 H10 3.0570 no .
C7 H13 2.7452 no .
C7 H14 3.2553 no .
C7 H15 2.6530 no .
C8 H14 2.7309 no .
C8 H15 3.2271 no .
C9 H11 3.3628 no .
C9 H15 2.7061 no .
C9 H16 3.5302 no .
C10 H12 2.6976 no .
C10 H16 2.4277 no .
C11 H10 3.0445 no .
C11 H11 3.2468 no .
C11 H12 3.1983 no .
C11 H13 2.7012 no .
C11 H16 3.5095 no .
C12 H10 3.4641 no .
C12 H14 2.6971 no .
C12 H16 3.5300 no .
C13 H14 2.4378 no .
C13 H18 2.7527 no .
C13 H19 3.2172 no .
C13 H20 2.6512 no .
C14 H19 2.6785 no .
C14 H20 3.2348 no .
C15 H16 3.3746 no .
C15 H20 2.7310 no .
C15 H23 3.5299 no .
C16 H17 2.6592 no .
C16 H21 3.3723 no .
C16 H22 2.7513 no .
C16 H23 2.4214 no .
C17 H16 3.2393 no .
C17 H17 3.1927 no .
C17 H18 2.7103 no .
C17 H23 3.5195 no .
C18 H19 2.6859 no .
C18 H23 3.5235 no .
C19 H19 2.4431 no .
C19 H22 3.0502 no .
C19 H25 2.7478 no .
C19 H26 3.2051 no .
C19 H27 2.5989 no .
C20 H26 2.7070 no .
C20 H27 3.1782 no .
C21 H23 3.3479 no .
C21 H27 2.6627 no .
C21 H30 3.5116 no .
C22 H24 2.6955 no .
C22 H28 3.3830 no .
C22 H29 2.7893 no .
C22 H30 2.4120 no .
C23 H22 3.1319 no .
C23 H23 3.2397 no .
C23 H24 3.2511 no .
C23 H25 2.6804 no .
C23 H30 3.4779 no .
C24 H22 3.4500 no .
C24 H26 2.7407 no .
C24 H30 3.5194 no .
C25 H1 2.9455 no .
C25 H26 2.4509 no .
C25 H29 3.0554 no .
C25 H32 2.7376 no .
C25 H33 3.2362 no .
C25 H34 2.5734 no .
C26 H33 2.7450 no .
C26 H34 3.1802 no .
C27 H1 3.1602 no .
C27 H30 3.3611 no .
C27 H34 2.6801 no .
C27 H35 3.5615 no .
C28 H31 2.7479 no .
C28 H35 2.4081 no .
C29 H29 3.0349 no .
C29 H30 3.2378 no .
C29 H31 3.2688 no .
C29 H32 2.7059 no .
C29 H35 3.4872 no .
C30 H29 3.3398 no .
C30 H33 2.7161 no .
C30 H35 3.5117 no .
C31 H33 2.4238 no .
C31 H37 2.8109 no .
C31 H38 3.2294 no .
C31 H39 2.5962 no .
C32 H2 2.4610 no .
C32 H38 2.7400 no .
C32 H39 3.1970 no .
C33 H35 3.3833 no .
C33 H39 2.7198 no .
C33 H40 3.5293 no .
C34 H2 2.8801 no .
C34 H36 2.7467 no .
C34 H40 2.4237 no .
C35 H35 3.2212 no .
C35 H36 3.2871 no .
C35 H37 2.7419 no .
C35 H40 3.4929 no .
C36 H38 2.7263 no .
C36 H40 3.5277 no .
C37 H38 2.4480 no .
C37 H42 2.8090 no .
C37 H43 3.1599 no .
C37 H44 2.6073 no .
C38 H43 2.6748 no .
C38 H44 3.1658 no .
C39 H40 3.3812 no .
C39 H44 2.6631 no .
C39 H45 3.5439 no .
C40 H41 2.6898 no .
C40 H45 2.4400 no .
C41 H40 3.2503 no .
C41 H41 3.2855 no .
C41 H42 2.6957 no .
C41 H45 3.5523 no .
C42 H43 2.7754 no .
C42 H49 3.4233 no .
C42 H50 3.4730 no .
C43 H43 2.4592 no .
C43 H47 2.7445 no .
C43 H48 3.2086 no .
C43 H49 2.5802 no .
C44 H3 2.2535 no .
C44 H48 2.7115 no .
C44 H49 3.2028 no .
C45 H4 3.5402 no .
C45 H45 3.3611 no .
C45 H49 2.6937 no .
C46 H3 2.9946 no .
C46 H4 2.4034 no .
C46 H46 2.6983 no .
C46 H50 3.3865 no .
C46 H51 2.7653 no .
C47 H4 3.4583 no .
C47 H45 3.2165 no .
C47 H46 3.2210 no .
C47 H47 2.7230 no .
C48 H4 3.4654 no .
C48 H9 3.5001 no .
C48 H48 2.7247 no .
H1 H30 2.8946 no .
H1 H31 2.1885 no .
H1 H32 3.4479 no .
H2 H36 2.2395 no .
H2 H37 2.7491 no .
H2 H38 2.7479 no .
H3 H46 2.5478 no .
H3 H47 2.0286 no .
H3 H48 3.2396 no .
H4 H5 2.3167 no .
H4 H8 3.4819 no .
H4 H48 2.0004 no .
H4 H51 3.2147 no .
H5 H6 2.8567 no .
H5 H7 2.5470 no .
H6 H7 2.8732 no .
H6 H8 2.4705 no .
H7 H8 2.8875 no .
H7 H10 3.0541 no .
H7 H11 2.0295 no .
H8 H9 2.3592 no .
H8 H10 2.4045 no .
H8 H49 3.5703 no .
H8 H51 2.7355 no .
H9 H51 2.5560 no .
H10 H11 3.3527 no .
H10 H15 2.7004 no .
H11 H12 2.3149 no .
H11 H15 3.5578 no .
H12 H13 2.8683 no .
H12 H14 2.5517 no .
H13 H14 2.8689 no .
H13 H15 2.5513 no .
H14 H15 2.8730 no .
H14 H16 2.0210 no .
H16 H17 2.3232 no .
H16 H20 3.5567 no .
H17 H18 2.8858 no .
H17 H19 2.4815 no .
H18 H19 2.8782 no .
H18 H20 2.5652 no .
H19 H20 2.9037 no .
H19 H21 3.5876 no .
H19 H22 3.0006 no .
H19 H23 2.0208 no .
H20 H21 2.3544 no .
H20 H22 2.3523 no .
H22 H23 3.2749 no .
H22 H27 2.8762 no .
H22 H28 2.8327 no .
H23 H24 2.3063 no .
H23 H27 3.5143 no .
H24 H25 2.8688 no .
H24 H26 2.5543 no .
H25 H26 2.8614 no .
H25 H27 2.4872 no .
H26 H27 2.8886 no .
H26 H29 3.0815 no .
H26 H30 2.0234 no .
H27 H28 2.3608 no .
H27 H29 2.3449 no .
H27 H34 3.5885 no .
H29 H30 3.3039 no .
H29 H34 2.7575 no .
H30 H31 2.3588 no .
H30 H34 3.4869 no .
H31 H32 2.8739 no .
H31 H33 2.6111 no .
H32 H33 2.9105 no .
H32 H34 2.5082 no .
H33 H34 2.8803 no .
H33 H35 2.0002 no .
H35 H36 2.3396 no .
H35 H39 3.5094 no .
H36 H37 2.8626 no .
H36 H38 2.6297 no .
H37 H38 2.8726 no .
H37 H39 2.5802 no .
H38 H39 2.8859 no .
H38 H40 2.0268 no .
H40 H41 2.3250 no .
H40 H44 3.5290 no .
H41 H42 2.8701 no .
H41 H43 2.5144 no .
H42 H43 2.8919 no .
H42 H44 2.4812 no .
H43 H44 2.9058 no .
H43 H45 2.0504 no .
H44 H49 3.5944 no .
H45 H46 2.3452 no .
H45 H49 3.4832 no .
H46 H47 2.8903 no .
H46 H48 2.5407 no .
H47 H48 2.8782 no .
H47 H49 2.5458 no .
H48 H49 2.8852 no .
H48 H51 3.0360 no .
H49 H50 2.3591 no .
H49 H51 2.3622 no .
Cl1 H17 3.2726 no 3_545
Cl1 H31 3.0424 no .
Cl1 H33 3.1581 no .
Cl1 H45 3.2478 no 3_555
Cl1 H46 3.2021 no 3_555
O2 H24 2.4870 no 3_445
O2 H26 3.0262 no 3_445
O3 H1 3.4960 no 2_656
O7 H28 3.2902 no 3_445
O8 H1 2.8718 no 2_656
O8 H2 3.1160 no 3_455
O8 H36 2.2690 no 3_455
O8 H38 2.8406 no 3_455
O9 H35 2.8200 no 3_455
O9 H36 2.8468 no 3_455
O17 H50 2.7244 no 4_657
O17 H51 3.5147 no 4_657
O19 H2 3.2978 no 4_656
O19 H36 2.6183 no 4_656
O22 H4 2.6129 no 3_555
O22 H48 2.8516 no 3_555
O23 H2 2.1552 no 4_656
O23 H3 3.4112 no 3_555
O23 H36 3.3179 no 4_656
O24 H6 3.5031 no 2_656
O26 H46 3.1407 no 3_555
O28 H3 3.4185 no 2_656
O28 H24 3.2135 no 4_646
O29 H1 2.1713 no 4_646
O29 H3 2.0804 no 2_656
O29 H47 3.5873 no 2_656
O31 H12 2.6034 no 3_545
O32 H11 3.0851 no 3_545
O32 H12 3.0731 no 3_545
O37 H21 3.1218 no 4_647
O37B H21 2.8368 no 4_647
O38 H2 3.5392 no 2_656
O38 H30 3.5496 no 3_445
O38 H31 3.0907 no 3_445
O39 H1 3.4043 no 3_445
O39 H2 2.8519 no 2_656
O39 H26 2.8761 no 3_445
O39 H30 2.4198 no 3_445
O41 H28 2.8710 no 4_647
O42 H21 3.3988 no 4_647
O42 H50 3.4663 no .
O43 H17 2.9742 no 4_647
O43 H19 2.7546 no 4_647
O43 H41 2.8135 no 4_657
O43 H43 2.9750 no 4_657
O44 H17 3.4550 no 4_647
O44 H43 3.0306 no 4_657
O44 H45 3.1014 no 4_657
C2 H24 3.4842 no 3_445
C8 H35 3.5972 no 3_455
C8 H36 2.9117 no 3_455
C8 H38 3.4853 no 3_455
C9 H36 3.4158 no 3_455
C18 H50 2.9722 no 4_657
C25 H3 3.4231 no 3_555
C25 H46 3.1527 no 3_555
C26 H2 3.1271 no 4_656
C26 H3 3.5550 no 3_555
C31 H12 3.0942 no 3_545
C32 H1 3.4143 no 4_646
C32 H12 3.3412 no 3_545
C33 H1 3.2325 no 4_646
C33 H3 3.1876 no 2_656
C35 H12 3.5234 no 3_545
C42 H21 3.2265 no 4_647
C44 H30 3.1613 no 3_445
C44 H31 3.5914 no 3_445
C45 H30 3.2173 no 3_445
C51 H15 3.5934 no .
C52 H8 3.4338 no .
C52 H15 3.2960 no .
C53 H8 3.1120 no .
C53 H49 3.5780 no .
C54 H44 3.5832 no .
C54 H49 3.5364 no .
C55 H37 3.5505 no .
C55 H39 3.1180 no .
C56 H32 3.2757 no .
C56 H34 3.3931 no .
C56 H37 3.2714 no .
C56 H39 3.2598 no .
C57 H25 3.5938 no .
C57 H32 3.0078 no .
C57 H34 3.0836 no .
C58 H25 3.5543 no .
C58 H27 3.2288 no .
C59 H18 2.9117 no .
C59 H20 3.0627 no .
C60 H13 3.1287 no .
C60 H18 2.6984 no .
C61 H13 2.4596 no .
C62 H6 3.2826 no .
C62 H13 2.8486 no .
C62 H15 3.4118 no .
C63 H6 2.4910 no .
C63 H8 3.4793 no .
C64 H6 2.9397 no .
C64 H8 3.1344 no .
C64 H47 3.3052 no .
C65 H47 2.5134 no .
C66 H42 2.9996 no .
C66 H47 2.7919 no .
C66 H49 3.5419 no .
C67 H42 2.9945 no .
C67 H44 2.9113 no .
C67 H49 3.5251 no .
C68 H37 3.3828 no .
C68 H39 3.5990 no .
C68 H42 2.9028 no .
C68 H44 2.9473 no .
C69 H37 2.9155 no .
C69 H42 2.8320 no .
C70 H42 2.8324 no .
C70 H42 2.9216 no 2_656
C70 H47 3.5777 no 2_656
C71 H37 2.5996 no .
C71 H47 3.1700 no 2_656
C72 H32 3.1213 no .
C72 H37 2.8098 no .
C73 H6 3.0380 no 2_656
C73 H32 2.7655 no .
C74 H25 3.2403 no .
C74 H32 2.6857 no .
C75 H13 3.2402 no 2_656
C75 H25 2.6687 no .
C76 H18 3.3271 no .
C76 H25 2.6067 no .
C77 H18 3.1440 no .
C77 H18 2.8300 no 2_656
C78 H18 3.2476 no .
C78 H20 3.4746 no .
C78 H25 3.1039 no .
C78 H27 3.2869 no .
C79 H39 3.5561 no .
C79 H44 3.3855 no .
C83 H9 3.5306 no .
C84 H17 3.3081 no 4_647
C84 H19 3.3885 no 4_647
C84 H43 3.0072 no 4_657
H1 O3 3.4960 no 2_656
H1 O8 2.8718 no 2_656
H1 O29 2.1713 no 4_656
H1 O39 3.4043 no 3_555
H1 C32 3.4143 no 4_656
H1 C33 3.2325 no 4_656
H1 H2 1.2935 no 4_656
H1 H3 2.8464 no 3_555
H1 H36 2.8565 no 4_656
H1 H38 3.4373 no 4_656
H2 O8 3.1160 no 3_545
H2 O19 3.2978 no 4_646
H2 O23 2.1552 no 4_646
H2 O38 3.5392 no 2_656
H2 O39 2.8519 no 2_656
H2 C26 3.1271 no 4_646
H2 H1 1.2935 no 4_646
H2 H3 2.2208 no 2_656
H2 H30 3.3391 no 4_646
H2 H31 3.1096 no 4_646
H3 O23 3.4112 no 3_445
H3 O28 3.4185 no 2_656
H3 O29 2.0804 no 2_656
H3 C25 3.4231 no 3_445
H3 C26 3.5550 no 3_445
H3 C33 3.1876 no 2_656
H3 H1 2.8464 no 3_445
H3 H2 2.2208 no 2_656
H3 H26 3.4624 no 3_445
H3 H30 2.5686 no 3_445
H3 H31 3.2888 no 3_445
H3 H37 3.2720 no 2_656
H4 O22 2.6129 no 3_445
H4 H26 3.3598 no 3_445
H5 H24 3.2954 no 3_445
H6 O24 3.5031 no 2_656
H6 C62 3.2826 no .
H6 C63 2.4910 no .
H6 C64 2.9397 no .
H6 C73 3.0380 no 2_656
H8 C52 3.4338 no .
H8 C53 3.1120 no .
H8 C63 3.4793 no .
H8 C64 3.1344 no .
H9 C83 3.5306 no .
H11 O32 3.0851 no 3_455
H12 O31 2.6034 no 3_455
H12 O32 3.0731 no 3_455
H12 C31 3.0942 no 3_455
H12 C32 3.3412 no 3_455
H12 C35 3.5234 no 3_455
H12 H35 2.9243 no 3_455
H12 H36 2.7192 no 3_455
H12 H38 3.1019 no 3_455
H13 C60 3.1287 no .
H13 C61 2.4596 no .
H13 C62 2.8486 no .
H13 C75 3.2402 no 2_656
H15 C51 3.5934 no .
H15 C52 3.2960 no .
H15 C62 3.4118 no .
H17 Cl1 3.2726 no 3_455
H17 O43 2.9742 no 4_657
H17 O44 3.4550 no 4_657
H17 C84 3.3081 no 4_657
H18 C59 2.9117 no .
H18 C60 2.6984 no .
H18 C76 3.3271 no .
H18 C77 3.1440 no .
H18 C77 2.8300 no 2_656
H18 C78 3.2476 no .
H19 O43 2.7546 no 4_657
H19 C84 3.3885 no 4_657
H20 C59 3.0627 no .
H20 C78 3.4746 no .
H21 O37 3.1218 no 4_657
H21 O37B 2.8368 no 4_657
H21 O42 3.3988 no 4_657
H21 C42 3.2265 no 4_657
H21 H50 2.6915 no 4_657
H22 H50 2.9504 no 4_657
H24 O2 2.4870 no 3_555
H24 O28 3.2135 no 4_656
H24 C2 3.4842 no 3_555
H24 H5 3.2954 no 3_555
H25 C57 3.5938 no .
H25 C58 3.5543 no .
H25 C74 3.2403 no .
H25 C75 2.6687 no .
H25 C76 2.6067 no .
H25 C78 3.1039 no .
H26 O2 3.0262 no 3_555
H26 O39 2.8761 no 3_555
H26 H3 3.4624 no 3_555
H26 H4 3.3598 no 3_555
H26 H48 3.4774 no 3_555
H27 C58 3.2288 no .
H27 C78 3.2869 no .
H28 O7 3.2902 no 3_555
H28 O41 2.8710 no 4_657
H30 O38 3.5496 no 3_555
H30 O39 2.4198 no 3_555
H30 C44 3.1613 no 3_555
H30 C45 3.2173 no 3_555
H30 H2 3.3391 no 4_656
H30 H3 2.5686 no 3_555
H30 H46 2.5056 no 3_555
H30 H48 3.2282 no 3_555
H31 Cl1 3.0424 no .
H31 O38 3.0907 no 3_555
H31 C44 3.5914 no 3_555
H31 H2 3.1096 no 4_656
H31 H3 3.2888 no 3_555
H31 H46 3.1053 no 3_555
H32 C56 3.2757 no .
H32 C57 3.0078 no .
H32 C72 3.1213 no .
H32 C73 2.7655 no .
H32 C74 2.6857 no .
H33 Cl1 3.1581 no .
H34 C56 3.3931 no .
H34 C57 3.0836 no .
H35 O9 2.8200 no 3_545
H35 C8 3.5972 no 3_545
H35 H12 2.9243 no 3_545
H36 O8 2.2690 no 3_545
H36 O9 2.8468 no 3_545
H36 O19 2.6183 no 4_646
H36 O23 3.3179 no 4_646
H36 C8 2.9117 no 3_545
H36 C9 3.4158 no 3_545
H36 H1 2.8565 no 4_646
H36 H12 2.7192 no 3_545
H37 C55 3.5505 no .
H37 C56 3.2714 no .
H37 C68 3.3828 no .
H37 C69 2.9155 no .
H37 C71 2.5996 no .
H37 C72 2.8098 no .
H37 H3 3.2720 no 2_656
H38 O8 2.8406 no 3_545
H38 C8 3.4853 no 3_545
H38 H1 3.4373 no 4_646
H38 H12 3.1019 no 3_545
H39 C55 3.1180 no .
H39 C56 3.2598 no .
H39 C68 3.5990 no .
H39 C79 3.5561 no .
H41 O43 2.8135 no 4_647
H42 C66 2.9996 no .
H42 C67 2.9945 no .
H42 C68 2.9028 no .
H42 C69 2.8320 no .
H42 C70 2.8324 no .
H42 C70 2.9216 no 2_656
H43 O43 2.9750 no 4_647
H43 O44 3.0306 no 4_647
H43 C84 3.0072 no 4_647
H44 C54 3.5832 no .
H44 C67 2.9113 no .
H44 C68 2.9473 no .
H44 C79 3.3855 no .
H45 Cl1 3.2478 no 3_445
H45 O44 3.1014 no 4_647
H46 Cl1 3.2021 no 3_445
H46 O26 3.1407 no 3_445
H46 C25 3.1527 no 3_445
H46 H30 2.5056 no 3_445
H46 H31 3.1053 no 3_445
H47 O29 3.5873 no 2_656
H47 C64 3.3052 no .
H47 C65 2.5134 no .
H47 C66 2.7919 no .
H47 C70 3.5777 no 2_656
H47 C71 3.1700 no 2_656
H48 O22 2.8516 no 3_445
H48 H26 3.4774 no 3_445
H48 H30 3.2282 no 3_445
H49 C53 3.5780 no .
H49 C54 3.5364 no .
H49 C66 3.5419 no .
H49 C67 3.5251 no .
H50 O17 2.7244 no 4_647
H50 O42 3.4663 no .
H50 C18 2.9722 no 4_647
H50 H21 2.6915 no 4_647
H50 H22 2.9504 no 4_647
H51 O17 3.5147 no 4_647
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O39 H3 O29 2_656 2.787(6) 0.934 2.080 131.4 no
O39 H3 O38 . 2.933(9) 0.934 2.269 127.6 no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O5 Na1 O6 C6 -22.92(19) no . . .
O6 Na1 O5 C1 -156.9(3) no . . .
O6 Na1 O5 C5 -9.9(3) no . . .
O5 Na1 O6 C6 152.5(2) no . 2_657 2_657
O6 Na1 O5 C1 -100.1(3) no 2_657 . .
O6 Na1 O5 C5 46.9(3) no 2_657 . .
O7 Na1 O5 C1 1.8(3) no . . .
O7 Na1 O5 C5 148.8(3) no . . .
O7 Na1 O5 C1 98.9(3) no 2_657 . .
O7 Na1 O5 C5 -114.1(3) no 2_657 . .
O5 Na1 O6 C6 152.5(2) no 2_657 . .
O6 Na1 O5 C1 -100.1(3) no . 2_657 2_657
O6 Na1 O5 C5 46.9(3) no . 2_657 2_657
O5 Na1 O6 C6 -22.92(19) no 2_657 2_657 2_657
O6 Na1 O5 C1 -156.9(3) no 2_657 2_657 2_657
O6 Na1 O5 C5 -9.9(3) no 2_657 2_657 2_657
O7 Na1 O5 C1 98.9(3) no . 2_657 2_657
O7 Na1 O5 C5 -114.1(3) no . 2_657 2_657
O7 Na1 O5 C1 1.8(3) no 2_657 2_657 2_657
O7 Na1 O5 C5 148.8(3) no 2_657 2_657 2_657
O6 Na1 O6 C6 -154.2(3) no . 2_657 2_657
O6 Na1 O6 C6 -154.2(3) no 2_657 . .
O7 Na1 O6 C6 -62.0(6) no . . .
O7 Na1 O6 C6 61.9(3) no 2_657 . .
O7 Na1 O6 C6 61.9(3) no . 2_657 2_657
O7 Na1 O6 C6 -62.0(6) no 2_657 2_657 2_657
C1 O1 C46 C45 132.4(5) no . . .
C1 O1 C46 C47 -106.9(6) no . . .
C46 O1 C1 O5 103.6(5) no . . .
C46 O1 C1 C2 -134.9(4) no . . .
C4 O4 C7 O11 105.9(7) no . . .
C4 O4 C7 C8 -132.2(5) no . . .
C7 O4 C4 C3 127.5(5) no . . .
C7 O4 C4 C5 -113.0(6) no . . .
Na1 O5 C1 O1 -151.3(4) no . . .
Na1 O5 C1 C2 87.6(6) no . . .
Na1 O5 C5 C4 -85.2(4) no . . .
Na1 O5 C5 C6 37.4(6) no . . .
C1 O5 C5 C4 65.4(7) no . . .
C1 O5 C5 C6 -171.9(5) no . . .
C5 O5 C1 O1 61.1(6) no . . .
C5 O5 C1 C2 -60.0(8) no . . .
Na1 O6 C6 C5 52.4(5) no . . .
C10 O10 C13 O16 107.2(7) no . . .
C10 O10 C13 C14 -130.4(5) no . . .
C13 O10 C10 C9 126.9(4) no . . .
C13 O10 C10 C11 -112.2(5) no . . .
C7 O11 C11 C10 57.6(7) no . . .
C7 O11 C11 C12 -179.6(5) no . . .
C11 O11 C7 O4 64.9(7) no . . .
C11 O11 C7 C8 -56.1(8) no . . .
C16 O15 C19 O21 106.0(6) no . . .
C16 O15 C19 C20 -130.3(5) no . . .
C19 O15 C16 C15 128.0(5) no . . .
C19 O15 C16 C17 -111.3(5) no . . .
C13 O16 C17 C16 58.9(7) no . . .
C13 O16 C17 C18 179.6(5) no . . .
C17 O16 C13 O10 64.6(9) no . . .
C17 O16 C13 C14 -57.6(7) no . . .
C22 O20 C25 O26 105.8(6) no . . .
C22 O20 C25 C26 -132.2(5) no . . .
C25 O20 C22 C21 130.9(6) no . . .
C25 O20 C22 C23 -109.5(6) no . . .
C19 O21 C23 C22 60.9(8) no . . .
C19 O21 C23 C24 -175.3(7) no . . .
C23 O21 C19 O15 64.3(9) no . . .
C23 O21 C19 C20 -58.2(8) no . . .
C28 O25 C31 O31 104.8(7) no . . .
C28 O25 C31 C32 -132.5(6) no . . .
C31 O25 C28 C27 130.8(6) no . . .
C31 O25 C28 C29 -110.3(6) no . . .
C25 O26 C29 C28 64.0(8) no . . .
C25 O26 C29 C30 -173.7(6) no . . .
C29 O26 C25 O20 60.0(8) no . . .
C29 O26 C25 C26 -61.1(9) no . . .
C34 O30 C37 O36 110.2(7) no . . .
C34 O30 C37 C38 -127.5(6) no . . .
C37 O30 C34 C33 126.9(5) no . . .
C37 O30 C34 C35 -111.9(6) no . . .
C31 O31 C35 C34 61.1(6) no . . .
C31 O31 C35 C36 -175.7(5) no . . .
C35 O31 C31 O25 63.0(7) no . . .
C35 O31 C31 C32 -57.7(8) no . . .
C40 O35 C43 O40 102.0(6) no . . .
C40 O35 C43 C44 -135.7(5) no . . .
C43 O35 C40 C39 130.3(5) no . . .
C43 O35 C40 C41 -110.5(6) no . . .
C37 O36 C41 C40 63.7(8) no . . .
C37 O36 C41 C42 -174.5(5) no . . .
C41 O36 C37 O30 63.8(8) no . . .
C41 O36 C37 C38 -57.1(7) no . . .
C43 O40 C47 C46 60.0(9) no . . .
C43 O40 C47 C48 -176.4(6) no . . .
C47 O40 C43 O35 61.4(8) no . . .
C47 O40 C43 C44 -59.5(8) no . . .
C79 N1 C80 C50 39(3) no . . .
C80 N1 C79 C49 -41(3) no . . .
C79 N1 C81 O42 16(4) no . . .
C79 N1 C81 C82 -174.4(17) no . . .
C81 N1 C79 C49 124(3) no . . .
C80 N1 C81 O42 176.5(19) no . . .
C80 N1 C81 C82 -13(4) no . . .
C81 N1 C80 C50 -126(2) no . . .
O1 C1 C2 O2 54.2(7) no . . .
O1 C1 C2 C3 -70.8(6) no . . .
O5 C1 C2 O2 177.1(6) no . . .
O5 C1 C2 C3 52.1(9) no . . .
O2 C2 C3 O3 64.0(8) no . . .
O2 C2 C3 C4 -175.8(6) no . . .
C1 C2 C3 O3 -171.3(6) no . . .
C1 C2 C3 C4 -51.2(8) no . . .
O3 C3 C4 O4 -61.4(8) no . . .
O3 C3 C4 C5 177.9(6) no . . .
C2 C3 C4 O4 176.2(6) no . . .
C2 C3 C4 C5 55.5(9) no . . .
O4 C4 C5 O5 179.3(5) no . . .
O4 C4 C5 C6 62.1(9) no . . .
C3 C4 C5 O5 -61.2(8) no . . .
C3 C4 C5 C6 -178.3(6) no . . .
O5 C5 C6 O6 -58.0(6) no . . .
C4 C5 C6 O6 60.7(8) no . . .
O4 C7 C8 O8 55.2(9) no . . .
O4 C7 C8 C9 -70.1(7) no . . .
O11 C7 C8 O8 178.2(7) no . . .
O11 C7 C8 C9 52.9(8) no . . .
O8 C8 C9 O9 61.3(6) no . . .
O8 C8 C9 C10 -178.1(4) no . . .
C7 C8 C9 O9 -174.3(4) no . . .
C7 C8 C9 C10 -53.7(6) no . . .
O9 C9 C10 O10 -62.0(7) no . . .
O9 C9 C10 C11 176.6(6) no . . .
C8 C9 C10 O10 175.4(4) no . . .
C8 C9 C10 C11 54.0(7) no . . .
O10 C10 C11 O11 -174.5(4) no . . .
O10 C10 C11 C12 66.6(8) no . . .
C9 C10 C11 O11 -54.4(8) no . . .
C9 C10 C11 C12 -173.3(7) no . . .
O11 C11 C12 O12 -62.7(9) no . . .
O11 C11 C12 O12B 64.3(10) no . . .
C10 C11 C12 O12 59.1(12) no . . .
C10 C11 C12 O12B -173.9(8) no . . .
O10 C13 C14 O13 55.7(8) no . . .
O10 C13 C14 C15 -67.9(7) no . . .
O16 C13 C14 O13 178.8(5) no . . .
O16 C13 C14 C15 55.2(6) no . . .
O13 C14 C15 O14 60.5(7) no . . .
O13 C14 C15 C16 -179.5(5) no . . .
C13 C14 C15 O14 -175.6(4) no . . .
C13 C14 C15 C16 -55.6(7) no . . .
O14 C15 C16 O15 -61.9(7) no . . .
O14 C15 C16 C17 177.0(5) no . . .
C14 C15 C16 O15 177.5(5) no . . .
C14 C15 C16 C17 56.3(7) no . . .
O15 C16 C17 O16 -177.2(4) no . . .
O15 C16 C17 C18 67.2(6) no . . .
C15 C16 C17 O16 -57.5(7) no . . .
C15 C16 C17 C18 -173.1(5) no . . .
O16 C17 C18 O17 -62.2(9) no . . .
C16 C17 C18 O17 56.8(10) no . . .
O15 C19 C20 O18 51.6(6) no . . .
O15 C19 C20 C21 -71.5(6) no . . .
O21 C19 C20 O18 175.7(5) no . . .
O21 C19 C20 C21 52.6(7) no . . .
O18 C20 C21 O19 62.3(8) no . . .
O18 C20 C21 C22 -175.8(7) no . . .
C19 C20 C21 O19 -174.3(5) no . . .
C19 C20 C21 C22 -52.4(8) no . . .
O19 C21 C22 O20 -63.7(7) no . . .
O19 C21 C22 C23 176.8(4) no . . .
C20 C21 C22 O20 175.9(7) no . . .
C20 C21 C22 C23 56.4(8) no . . .
O20 C22 C23 O21 -176.1(5) no . . .
O20 C22 C23 C24 65.3(6) no . . .
C21 C22 C23 O21 -59.0(6) no . . .
C21 C22 C23 C24 -177.7(5) no . . .
O21 C23 C24 O22 -63.9(9) no . . .
C22 C23 C24 O22 55.9(7) no . . .
O20 C25 C26 O23 52.0(8) no . . .
O20 C25 C26 C27 -67.8(6) no . . .
O26 C25 C26 O23 175.5(6) no . . .
O26 C25 C26 C27 55.7(7) no . . .
O23 C26 C27 O24 65.0(8) no . . .
O23 C26 C27 C28 -173.6(6) no . . .
C25 C26 C27 O24 -174.8(4) no . . .
C25 C26 C27 C28 -53.3(7) no . . .
O24 C27 C28 O25 -61.8(8) no . . .
O24 C27 C28 C29 177.6(6) no . . .
C26 C27 C28 O25 176.4(7) no . . .
C26 C27 C28 C29 55.8(9) no . . .
O25 C28 C29 O26 -176.7(4) no . . .
O25 C28 C29 C30 65.2(8) no . . .
C27 C28 C29 O26 -59.3(8) no . . .
C27 C28 C29 C30 -177.4(6) no . . .
O26 C29 C30 O27 -68.6(8) no . . .
O26 C29 C30 O27B 66.3(12) no . . .
C28 C29 C30 O27 51.3(9) no . . .
C28 C29 C30 O27B -173.8(8) no . . .
O25 C31 C32 O28 50.5(9) no . . .
O25 C31 C32 C33 -72.8(7) no . . .
O31 C31 C32 O28 174.1(6) no . . .
O31 C31 C32 C33 50.8(7) no . . .
O28 C32 C33 O29 67.4(6) no . . .
O28 C32 C33 C34 -170.2(5) no . . .
C31 C32 C33 O29 -171.2(4) no . . .
C31 C32 C33 C34 -48.9(6) no . . .
O29 C33 C34 O30 -65.6(8) no . . .
O29 C33 C34 C35 173.8(6) no . . .
C32 C33 C34 O30 173.7(5) no . . .
C32 C33 C34 C35 53.0(8) no . . .
O30 C34 C35 O31 -175.6(4) no . . .
O30 C34 C35 C36 66.5(7) no . . .
C33 C34 C35 O31 -57.0(7) no . . .
C33 C34 C35 C36 -175.0(7) no . . .
O31 C35 C36 O32 -59.7(8) no . . .
O31 C35 C36 O32B 81.6(9) no . . .
C34 C35 C36 O32 60.2(11) no . . .
C34 C35 C36 O32B -158.5(8) no . . .
O30 C37 C38 O33 51.6(9) no . . .
O30 C37 C38 C39 -72.7(10) no . . .
O36 C37 C38 O33 174.2(5) no . . .
O36 C37 C38 C39 50.0(7) no . . .
O33 C38 C39 O34 66.1(8) no . . .
O33 C38 C39 C40 -174.9(5) no . . .
C37 C38 C39 O34 -170.6(6) no . . .
C37 C38 C39 C40 -51.6(8) no . . .
O34 C39 C40 O35 -60.8(7) no . . .
O34 C39 C40 C41 178.6(5) no . . .
C38 C39 C40 O35 179.5(5) no . . .
C38 C39 C40 C41 59.0(7) no . . .
O35 C40 C41 O36 179.1(6) no . . .
O35 C40 C41 C42 62.4(7) no . . .
C39 C40 C41 O36 -63.4(7) no . . .
C39 C40 C41 C42 179.9(5) no . . .
O36 C41 C42 O37 -57.7(10) no . . .
O36 C41 C42 O37B 54.6(11) no . . .
C40 C41 C42 O37 59.3(10) no . . .
C40 C41 C42 O37B 171.6(8) no . . .
O35 C43 C44 O38 56.4(7) no . . .
O35 C43 C44 C45 -66.5(8) no . . .
O40 C43 C44 O38 178.0(5) no . . .
O40 C43 C44 C45 55.1(8) no . . .
O38 C44 C45 O39 64.6(9) no . . .
O38 C44 C45 C46 -177.2(6) no . . .
C43 C44 C45 O39 -172.1(7) no . . .
C43 C44 C45 C46 -53.9(9) no . . .
O39 C45 C46 O1 -62.5(7) no . . .
O39 C45 C46 C47 176.3(5) no . . .
C44 C45 C46 O1 176.5(6) no . . .
C44 C45 C46 C47 55.4(8) no . . .
O1 C46 C47 O40 -176.6(6) no . . .
O1 C46 C47 C48 64.4(8) no . . .
C45 C46 C47 O40 -57.4(8) no . . .
C45 C46 C47 C48 -176.4(5) no . . .
O40 C47 C48 O41 -62.6(8) no . . .
C46 C47 C48 O41 58.5(7) no . . .
C50 C49 C54 C53 -2.4(16) no . . .
C50 C49 C54 C67 146.7(10) no . . .
C54 C49 C50 C51 -8.8(18) no . . .
C54 C49 C50 C58 -120.1(14) no . . .
C54 C49 C50 C80 109.1(12) no . . .
C50 C49 C55 C56 4.1(13) no . . .
C50 C49 C55 C68 -146.5(9) no . . .
C55 C49 C50 C51 119.3(15) no . . .
C55 C49 C50 C58 7.9(15) no . . .
C55 C49 C50 C80 -122.8(12) no . . .
C50 C49 C79 N1 30(3) no . . .
C79 C49 C50 C51 -122.5(16) no . . .
C79 C49 C50 C58 126.1(15) no . . .
C79 C49 C50 C80 -5(2) no . . .
C54 C49 C55 C56 135.2(9) no . . .
C54 C49 C55 C68 -15.4(10) no . . .
C55 C49 C54 C53 -134.9(9) no . . .
C55 C49 C54 C67 14.2(11) no . . .
C54 C49 C79 N1 -90.7(17) no . . .
C79 C49 C54 C53 109.9(13) no . . .
C79 C49 C54 C67 -101.0(13) no . . .
C55 C49 C79 N1 154.0(15) no . . .
C79 C49 C55 C56 -111.4(13) no . . .
C79 C49 C55 C68 98.1(12) no . . .
C49 C50 C51 C52 15.3(19) no . . .
C49 C50 C51 C59 -133.9(13) no . . .
C49 C50 C58 C57 -16.8(15) no . . .
C49 C50 C58 C78 136.7(10) no . . .
C49 C50 C80 N1 -20(3) no . . .
C51 C50 C58 C57 -138.8(8) no . . .
C51 C50 C58 C78 14.7(9) no . . .
C58 C50 C51 C52 136.3(10) no . . .
C58 C50 C51 C59 -12.9(10) no . . .
C51 C50 C80 N1 101.8(17) no . . .
C80 C50 C51 C52 -97.8(14) no . . .
C80 C50 C51 C59 113.0(13) no . . .
C58 C50 C80 N1 -146.9(15) no . . .
C80 C50 C58 C57 103.6(15) no . . .
C80 C50 C58 C78 -102.9(15) no . . .
C50 C51 C52 C53 -10.0(16) no . . .
C50 C51 C52 C62 -147.2(11) no . . .
C50 C51 C59 C60 152.4(10) no . . .
C50 C51 C59 C78 7.1(11) no . . .
C52 C51 C59 C60 1.4(18) no . . .
C52 C51 C59 C78 -143.9(11) no . . .
C59 C51 C52 C53 137.7(11) no . . .
C59 C51 C52 C62 0.6(18) no . . .
C51 C52 C53 C54 -1.9(12) no . . .
C51 C52 C53 C64 -142.8(9) no . . .
C51 C52 C62 C61 -2(2) no . . .
C51 C52 C62 C63 141.5(13) no . . .
C53 C52 C62 C61 -143.6(12) no . . .
C53 C52 C62 C63 -0.4(18) no . . .
C62 C52 C53 C54 141.0(11) no . . .
C62 C52 C53 C64 0.2(15) no . . .
C52 C53 C54 C49 8.4(12) no . . .
C52 C53 C54 C67 -137.1(8) no . . .
C52 C53 C64 C63 0.1(15) no . . .
C52 C53 C64 C65 143.0(11) no . . .
C54 C53 C64 C63 -139.8(11) no . . .
C54 C53 C64 C65 3.1(17) no . . .
C64 C53 C54 C49 143.5(9) no . . .
C64 C53 C54 C67 -2.0(15) no . . .
C49 C54 C67 C66 -153.1(9) no . . .
C49 C54 C67 C68 -7.4(9) no . . .
C53 C54 C67 C66 -1.1(14) no . . .
C53 C54 C67 C68 144.6(9) no . . .
C49 C55 C56 C57 -8.4(10) no . . .
C49 C55 C56 C72 -145.2(8) no . . .
C49 C55 C68 C67 10.8(8) no . . .
C49 C55 C68 C69 152.3(8) no . . .
C56 C55 C68 C67 -142.4(8) no . . .
C56 C55 C68 C69 -0.8(12) no . . .
C68 C55 C56 C57 138.9(7) no . . .
C68 C55 C56 C72 2.1(12) no . . .
C55 C56 C57 C58 -0.9(8) no . . .
C55 C56 C57 C74 -141.4(7) no . . .
C55 C56 C72 C71 -1.9(13) no . . .
C55 C56 C72 C73 140.2(9) no . . .
C57 C56 C72 C71 -142.9(8) no . . .
C57 C56 C72 C73 -0.9(12) no . . .
C72 C56 C57 C58 141.6(8) no . . .
C72 C56 C57 C74 1.1(11) no . . .
C56 C57 C58 C50 13.5(10) no . . .
C56 C57 C58 C78 -137.2(8) no . . .
C56 C57 C74 C73 -1.0(12) no . . .
C56 C57 C74 C75 144.8(9) no . . .
C58 C57 C74 C73 -140.7(10) no . . .
C58 C57 C74 C75 5.1(14) no . . .
C74 C57 C58 C50 147.7(8) no . . .
C74 C57 C58 C78 -3.0(14) no . . .
C50 C58 C78 C59 -12.2(10) no . . .
C50 C58 C78 C76 -153.6(9) no . . .
C57 C58 C78 C59 141.4(10) no . . .
C57 C58 C78 C76 0.0(15) no . . .
C51 C59 C60 C61 -2(2) no . . .
C51 C59 C60 C77 -140.4(12) no . . 2_656
C51 C59 C78 C58 3.2(9) no . . .
C51 C59 C78 C76 145.1(7) no . . .
C60 C59 C78 C58 -141.4(8) no . . .
C60 C59 C78 C76 0.5(12) no . . .
C78 C59 C60 C61 137.8(12) no . . .
C78 C59 C60 C77 -0.3(12) no . . 2_656
C59 C60 C61 C62 1(2) no . . .
C59 C60 C61 C75 -142.2(12) no . . 2_656
C59 C60 C77 C76 143.5(8) no . 2_656 2_656
C59 C60 C77 C77 0.5(11) no . 2_656 .
C61 C60 C77 C76 0.3(13) no . 2_656 2_656
C61 C60 C77 C77 -142.7(9) no . 2_656 .
C77 C60 C61 C62 142.9(11) no 2_656 . .
C77 C60 C61 C75 -0.3(13) no 2_656 . 2_656
C60 C61 C62 C52 1(2) no . . .
C60 C61 C62 C63 -139.3(14) no . . .
C60 C61 C75 C74 142.7(13) no . 2_656 2_656
C60 C61 C75 C76 0.2(13) no . 2_656 2_656
C62 C61 C75 C74 1(3) no . 2_656 2_656
C62 C61 C75 C76 -141.6(16) no . 2_656 2_656
C75 C61 C62 C52 138.9(15) no 2_656 . .
C75 C61 C62 C63 -1(3) no 2_656 . .
C52 C62 C63 C64 0.4(18) no . . .
C52 C62 C63 C73 -144.1(13) no . . 2_656
C61 C62 C63 C64 144.3(16) no . . .
C61 C62 C63 C73 -0(3) no . . 2_656
C62 C63 C64 C53 -0.3(17) no . . .
C62 C63 C64 C65 -144.7(13) no . . .
C62 C63 C73 C72 139.3(14) no . 2_656 2_656
C62 C63 C73 C74 2(3) no . 2_656 2_656
C64 C63 C73 C72 1(3) no . 2_656 2_656
C64 C63 C73 C74 -136.8(13) no . 2_656 2_656
C73 C63 C64 C53 143.3(13) no 2_656 . .
C73 C63 C64 C65 -1(3) no 2_656 . .
C53 C64 C65 C66 -1.0(16) no . . .
C53 C64 C65 C71 -139.4(11) no . . 2_656
C63 C64 C65 C66 139.8(12) no . . .
C63 C64 C65 C71 1(2) no . . 2_656
C64 C65 C66 C67 -2.1(15) no . . .
C64 C65 C66 C70 -142.5(9) no . . 2_656
C64 C65 C71 C69 140.6(13) no . 2_656 2_656
C64 C65 C71 C72 -1(2) no . 2_656 2_656
C66 C65 C71 C69 -1.3(11) no . 2_656 2_656
C66 C65 C71 C72 -143.3(10) no . 2_656 2_656
C71 C65 C66 C67 141.7(9) no 2_656 . .
C71 C65 C66 C70 1.2(10) no 2_656 . 2_656
C65 C66 C67 C54 3.1(15) no . . .
C65 C66 C67 C68 -137.8(10) no . . .
C65 C66 C70 C69 -0.7(10) no . 2_656 2_656
C65 C66 C70 C70 142.4(7) no . 2_656 .
C67 C66 C70 C69 -142.2(7) no . 2_656 2_656
C67 C66 C70 C70 0.9(9) no . 2_656 .
C70 C66 C67 C54 139.3(8) no 2_656 . .
C70 C66 C67 C68 -1.6(10) no 2_656 . .
C54 C67 C68 C55 -1.8(7) no . . .
C54 C67 C68 C69 -142.9(6) no . . .
C66 C67 C68 C55 143.1(7) no . . .
C66 C67 C68 C69 2.0(12) no . . .
C55 C68 C69 C70 -138.8(8) no . . .
C55 C68 C69 C71 -0.5(12) no . . .
C67 C68 C69 C70 -1.6(11) no . . .
C67 C68 C69 C71 136.7(8) no . . .
C68 C69 C70 C66 143.5(7) no . . 2_656
C68 C69 C70 C70 0.9(10) no . . 2_656
C68 C69 C71 C65 -141.7(8) no . . 2_656
C68 C69 C71 C72 0.7(13) no . . .
C70 C69 C71 C65 0.9(10) no . . 2_656
C70 C69 C71 C72 143.3(7) no . . .
C71 C69 C70 C66 -0.1(9) no . . 2_656
C71 C69 C70 C70 -142.7(7) no . . 2_656
C66 C70 C70 C66 -138.8(6) no 2_656 2_656 .
C66 C70 C70 C69 -0.5(9) no 2_656 2_656 2_656
C69 C70 C70 C66 -0.5(9) no . 2_656 .
C69 C70 C70 C69 137.7(6) no . 2_656 2_656
C65 C71 C72 C56 139.2(11) no 2_656 . .
C65 C71 C72 C73 1(2) no 2_656 . .
C69 C71 C72 C56 0.5(13) no . . .
C69 C71 C72 C73 -137.9(10) no . . .
C56 C72 C73 C63 -143.0(11) no . . 2_656
C56 C72 C73 C74 0.2(12) no . . .
C71 C72 C73 C63 -0(2) no . . 2_656
C71 C72 C73 C74 142.7(12) no . . .
C63 C73 C74 C57 142.8(13) no 2_656 . .
C63 C73 C74 C75 -2(3) no 2_656 . .
C72 C73 C74 C57 0.5(13) no . . .
C72 C73 C74 C75 -144.4(11) no . . .
C57 C74 C75 C61 -142.2(12) no . . 2_656
C57 C74 C75 C76 -4.2(15) no . . .
C73 C74 C75 C61 1(3) no . . 2_656
C73 C74 C75 C76 138.8(12) no . . .
C61 C75 C76 C77 -0.0(13) no 2_656 . .
C61 C75 C76 C78 142.5(9) no 2_656 . .
C74 C75 C76 C77 -141.2(9) no . . .
C74 C75 C76 C78 1.4(15) no . . .
C75 C76 C77 C60 -0.2(12) no . . 2_656
C75 C76 C77 C77 142.5(9) no . . 2_656
C75 C76 C78 C58 0.8(14) no . . .
C75 C76 C78 C59 -137.7(10) no . . .
C77 C76 C78 C58 137.8(9) no . . .
C77 C76 C78 C59 -0.7(11) no . . .
C78 C76 C77 C60 -141.7(9) no . . 2_656
C78 C76 C77 C77 0.9(11) no . . 2_656
C60 C77 C77 C60 137.6(7) no 2_656 2_656 .
C60 C77 C77 C76 -0.7(11) no 2_656 2_656 2_656
C76 C77 C77 C60 -0.7(10) no . 2_656 .
C76 C77 C77 C76 -139.1(7) no . 2_656 2_656
O42 C81 C82 C83 -3(4) no . . .
N1 C81 C82 C83 -172.6(18) no . . .
C81 C82 C83 C84 75(3) no . . .
C82 C83 C84 O43 177.8(16) no . . .
C82 C83 C84 O44 15(3) no . . .
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 0.500 0.073 0.000 368 67 ' '
2 0.500 0.093 0.500 291 70 ' '
3 0.000 0.081 0.500 24 0 ' '
4 0.000 0.573 0.000 368 67 ' '
5 0.000 0.593 0.500 291 70 ' '
6 0.500 0.581 0.500 24 0 ' '
