#------------------------------------------------------------------------------
#$Date: 2019-08-22 03:36:06 +0300 (Thu, 22 Aug 2019) $
#$Revision: 217641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552256.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_1552256
loop_
_publ_author_name
'Jagleniec, Damian'
'Dobrzycki, Lukasz'
'Karbarz, Marcin'
'Romanski, Jan'
_publ_section_title
;
 Ion-pair induced supramolecular assembly formation for selective
 extraction and sensing of potassium sulfate
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02923K
_journal_year                    2019
_chemical_formula_sum            'C238.88 H234 F48 N19.29 Na4 O87.2 S2'
_chemical_formula_weight         5838.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-11-05 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.432(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   38.656(4)
_cell_length_b                   18.5689(19)
_cell_length_c                   22.026(2)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    104.(2)
_cell_measurement_theta_max      22.8814
_cell_measurement_theta_min      2.3198
_cell_volume                     14278(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      104.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68818
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
(Bruker AXS Inc., 2016)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.609
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.332
_refine_ls_abs_structure_details
;

Flack x determined using 4639 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.437
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2577
_refine_ls_number_reflns         23682
_refine_ls_number_restraints     1327
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2684
_reflns_number_gt                13039
_reflns_number_total             23682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02923k2.cif
_cod_data_source_block           1_Na2SO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        14278.(2)
_cod_original_formula_sum        'C238.88 H234 F48 N19.29 Na4 O87.20 S2'
_cod_database_code               1552256
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1S1 0.47911(14) 0.64915(18) 0.4803(2) 0.0697(9) Uani d . . . 1.0 . .
O O1S1 0.4621(2) 0.5894(4) 0.4341(4) 0.073(2) Uani d . . . 1.0 . .
O O2S1 0.4491(2) 0.7007(4) 0.4772(5) 0.072(2) Uani d . . . 1.0 . .
O O3S1 0.5064(2) 0.6870(5) 0.4620(5) 0.084(3) Uani d . . . 1.0 . .
O O4S1 0.4984(2) 0.6228(4) 0.5496(4) 0.071(2) Uani d . . . 1.0 . .
Na Na1A 0.7607(4) 0.4720(8) 0.6586(8) 0.084(5) Uani d U P D 0.601(13) A 1
O O9A 0.7677(7) 0.4041(12) 0.7555(13) 0.089(10) Uani d . P D 0.601(13) A 1
O O10A 0.7547(7) 0.5635(11) 0.5869(10) 0.084(6) Uani d U P D 0.601(13) A 1
C C1A 0.6070(6) 0.6184(12) 0.5507(13) 0.079(11) Uani d . P D 0.601(13) A 1
C C2A 0.6431(6) 0.6140(12) 0.6083(11) 0.068(10) Uani d . P D 0.601(13) A 1
H H2A 0.652525 0.653771 0.637953 0.082 Uiso calc U P R 0.601(13) A 1
C C3A 0.6640(4) 0.5514(9) 0.6201(11) 0.051(6) Uani d . P D 0.601(13) A 1
C C4A 0.6511(5) 0.4955(10) 0.5788(13) 0.070(6) Uani d U P D 0.601(13) A 1
C C5A 0.6158(5) 0.5010(10) 0.5233(15) 0.075(7) Uani d . P D 0.601(13) A 1
H H5A 0.606274 0.461106 0.493817 0.09 Uiso calc U P R 0.601(13) A 1
C C6A 0.5947(5) 0.5626(10) 0.5104(13) 0.056(6) Uani d . P D 0.601(13) A 1
H H6A 0.570773 0.565129 0.471863 0.067 Uiso calc U P R 0.601(13) A 1
O O1A 0.6744(4) 0.4356(8) 0.5879(11) 0.087(5) Uani d U P D 0.601(13) A 1
C C7A 0.6675(6) 0.3779(12) 0.5407(12) 0.080(6) Uani d U P D 0.601(13) A 1
H H7A1 0.641771 0.358172 0.530373 0.095 Uiso calc U P R 0.601(13) A 1
H H7A2 0.666279 0.399091 0.498609 0.095 Uiso calc U P R 0.601(13) A 1
C C8A 0.6890(9) 0.3292(19) 0.5552(19) 0.136(11) Uani d U P D 0.601(13) A 1
H H8A1 0.682778 0.299133 0.514734 0.163 Uiso calc U P R 0.601(13) A 1
H H8A2 0.685251 0.299267 0.589023 0.163 Uiso calc U P R 0.601(13) A 1
O O2A 0.7294(6) 0.3500(11) 0.5821(11) 0.112(7) Uani d U P D 0.601(13) A 1
C C9A 0.7410(7) 0.3517(16) 0.5300(12) 0.086(7) Uani d U P D 0.601(13) A 1
H H9A1 0.731254 0.395491 0.502124 0.104 Uiso calc U P R 0.601(13) A 1
H H9A2 0.731635 0.308778 0.500824 0.104 Uiso calc U P R 0.601(13) A 1
C C10A 0.7850(7) 0.3524(18) 0.5656(15) 0.097(10) Uani d . P D 0.601(13) A 1
H H10A 0.794118 0.311534 0.597543 0.116 Uiso calc U P R 0.601(13) A 1
H H10B 0.795489 0.346404 0.532039 0.116 Uiso calc U P R 0.601(13) A 1
O O3A 0.7981(5) 0.4165(12) 0.6001(10) 0.097(7) Uani d U P D 0.601(13) A 1
C C11A 0.8388(6) 0.4150(17) 0.6399(15) 0.088(9) Uani d U P D 0.601(13) A 1
H H11A 0.852263 0.409407 0.610747 0.106 Uiso calc U P R 0.601(13) A 1
H H11B 0.845977 0.374207 0.671946 0.106 Uiso calc U P R 0.601(13) A 1
C C12A 0.8494(7) 0.4836(15) 0.6764(15) 0.087(7) Uani d U P D 0.601(13) A 1
H H12A 0.877529 0.486008 0.702577 0.105 Uiso calc U P R 0.601(13) A 1
H H12B 0.841369 0.524002 0.643937 0.105 Uiso calc U P R 0.601(13) A 1
O O4A 0.8316(5) 0.4904(14) 0.7202(11) 0.074(14) Uani d . P D 0.601(13) A 1
C C13A 0.8401(7) 0.5535(15) 0.7594(17) 0.074(6) Uani d U P D 0.601(13) A 1
H H13A 0.837622 0.595638 0.730205 0.088 Uiso calc U P R 0.601(13) A 1
H H13B 0.866975 0.551401 0.793857 0.088 Uiso calc U P R 0.601(13) A 1
C C14A 0.8145(5) 0.5634(14) 0.7930(10) 0.055(11) Uani d . P D 0.601(13) A 1
H H14A 0.814891 0.519762 0.819145 0.066 Uiso calc U P R 0.601(13) A 1
H H14B 0.823216 0.6048 0.82429 0.066 Uiso calc U P R 0.601(13) A 1
O O5A 0.7766(6) 0.5761(14) 0.7426(13) 0.098(17) Uani d . P D 0.601(13) A 1
C C15A 0.7497(8) 0.583(2) 0.7714(14) 0.089(17) Uani d . P D 0.601(13) A 1
H H15A 0.757601 0.622599 0.805058 0.107 Uiso calc U P R 0.601(13) A 1
H H15B 0.748089 0.537965 0.793667 0.107 Uiso calc U P R 0.601(13) A 1
C C16A 0.7118(9) 0.6004(16) 0.7139(18) 0.118(18) Uani d . P D 0.601(13) A 1
H H16A 0.693146 0.615072 0.731327 0.141 Uiso calc U P R 0.601(13) A 1
H H16B 0.714814 0.640685 0.687116 0.141 Uiso calc U P R 0.601(13) A 1
O O6A 0.6987(4) 0.5395(11) 0.6738(10) 0.083(5) Uani d U P D 0.601(13) A 1
N N1A 0.5853(4) 0.6808(8) 0.5420(8) 0.043(4) Uani d U P D 0.601(13) A 1
H H1A 0.56171 0.677849 0.510442 0.052 Uiso calc U P R 0.601(13) A 1
C C17A 0.5940(4) 0.7431(12) 0.5727(8) 0.050(10) Uani d . P D 0.601(13) A 1
N N2A 0.5363(5) 0.8179(10) 0.5191(7) 0.066(6) Uani d U P D 0.601(13) A 1
H H2A1 0.525286 0.784906 0.488063 0.079 Uiso calc U P R 0.601(13) A 1
C C18A 0.5725(5) 0.8069(12) 0.5637(7) 0.056(9) Uani d U P D 0.601(13) A 1
C C19A 0.6036(6) 0.8425(14) 0.6159(8) 0.061(9) Uani d U P D 0.601(13) A 1
O O8A 0.6088(5) 0.9026(11) 0.6413(9) 0.069(6) Uani d . P D 0.601(13) A 1
C C20A 0.6282(5) 0.7753(14) 0.6280(7) 0.052(8) Uani d U P D 0.601(13) A 1
O O7A 0.6612(4) 0.7628(9) 0.6680(8) 0.056(4) Uani d U P D 0.601(13) A 1
C C21A 0.5146(6) 0.8797(10) 0.5186(5) 0.060(6) Uani d . P D 0.601(13) A 1
C C22A 0.4747(5) 0.8748(10) 0.5009(6) 0.053(5) Uani d . P D 0.601(13) A 1
H H22A 0.462647 0.829019 0.489084 0.063 Uiso calc U P R 0.601(13) A 1
C C23A 0.4531(5) 0.9321(9) 0.5002(9) 0.057(5) Uani d . P D 0.601(13) A 1
C C24A 0.4701(6) 0.9984(11) 0.5167(8) 0.078(7) Uani d . P D 0.601(13) A 1
H H24A 0.4555 1.039419 0.516782 0.093 Uiso calc U P R 0.601(13) A 1
C C25A 0.5101(5) 1.0054(9) 0.5338(8) 0.057(5) Uani d . P D 0.601(13) A 1
C C26A 0.5308(6) 0.9471(10) 0.5350(8) 0.061(6) Uani d . P D 0.601(13) A 1
H H26A 0.557426 0.952405 0.547396 0.073 Uiso calc U P R 0.601(13) A 1
C C27A 0.4137(6) 0.9238(10) 0.4813(9) 0.095(6) Uani d U P D 0.469(5) A 1
F F1A 0.4022(5) 0.8604(8) 0.4938(10) 0.077(5) Uiso d . P D 0.469(5) A 1
F F2A 0.3930(6) 0.9266(14) 0.4150(10) 0.120(7) Uiso d . P D 0.469(5) A 1
F F3A 0.3984(6) 0.9725(11) 0.5068(13) 0.112(7) Uiso d U P D 0.469(5) A 1
C C28A 0.5290(6) 1.0750(11) 0.5532(10) 0.086(7) Uani d U P D 0.601(13) A 1
F F4A 0.5357(7) 1.0958(11) 0.6173(10) 0.139(7) Uiso d . P D 0.601(13) A 1
F F5A 0.5104(5) 1.1276(8) 0.5137(9) 0.096(5) Uiso d . P D 0.601(13) A 1
F F6A 0.5659(6) 1.0764(11) 0.5633(12) 0.148(7) Uiso d . P D 0.601(13) A 1
C C27I 0.4137(6) 0.9238(10) 0.4813(9) 0.095(6) Uani d . P D 0.202(5) B 2
F F1I 0.3954(10) 0.8745(19) 0.4314(16) 0.084(11) Uiso d . P D 0.202(5) B 2
F F2I 0.3912(9) 0.9775(15) 0.4497(17) 0.069(9) Uiso d . P D 0.202(5) B 2
F F3I 0.4048(15) 0.892(3) 0.527(2) 0.126(12) Uiso d U P D 0.202(5) B 2
Na Na1E 0.7569(5) 0.4638(9) 0.6684(10) 0.062(5) Uani d U P D 0.399(13) A 3
O O9E 0.7644(12) 0.4022(19) 0.7685(16) 0.079(14) Uiso d . P D 0.399(13) A 3
O O10E 0.7485(9) 0.5480(14) 0.5895(15) 0.061(6) Uiso d U P D 0.399(13) A 3
C C1E 0.6061(9) 0.6186(16) 0.5678(17) 0.050(12) Uiso d . P D 0.399(13) A 3
C C2E 0.6423(8) 0.6146(14) 0.6256(15) 0.043(11) Uiso d . P D 0.399(13) A 3
H H2E 0.652304 0.656227 0.652522 0.051 Uiso calc U P R 0.399(13) A 3
C C3E 0.6627(7) 0.5517(14) 0.6425(15) 0.052(12) Uiso d . P D 0.399(13) A 3
C C4E 0.6498(10) 0.4926(16) 0.6066(19) 0.096(16) Uiso d . P D 0.399(13) A 3
C C5E 0.6145(11) 0.497(2) 0.550(2) 0.14(3) Uiso d . P D 0.399(13) A 3
H H5E 0.604643 0.45566 0.523521 0.163 Uiso calc U P R 0.399(13) A 3
C C6E 0.5938(12) 0.559(2) 0.532(2) 0.11(3) Uiso d . P D 0.399(13) A 3
H H6E 0.569983 0.559937 0.493318 0.133 Uiso calc U P R 0.399(13) A 3
O O1E 0.6737(7) 0.4318(12) 0.6231(15) 0.077(8) Uiso d . P D 0.399(13) A 3
C C7E 0.6642(9) 0.3667(16) 0.586(2) 0.078(7) Uiso d U P D 0.399(13) A 3
H H7E1 0.646302 0.341772 0.600246 0.094 Uiso calc U P R 0.399(13) A 3
H H7E2 0.648682 0.38158 0.538778 0.094 Uiso calc U P R 0.399(13) A 3
C C8E 0.6846(12) 0.321(2) 0.583(3) 0.150(13) Uiso d U P D 0.399(13) A 3
H H8E1 0.672394 0.29961 0.537149 0.18 Uiso calc U P R 0.399(13) A 3
H H8E2 0.685966 0.282485 0.61491 0.18 Uiso calc U P R 0.399(13) A 3
O O2E 0.7235(8) 0.3403(15) 0.5959(17) 0.103(7) Uiso d U P D 0.399(13) A 3
C C9E 0.7354(9) 0.330(2) 0.5446(17) 0.070(8) Uiso d U P D 0.399(13) A 3
H H9E1 0.72674 0.369872 0.511618 0.084 Uiso calc U P R 0.399(13) A 3
H H9E2 0.725839 0.283753 0.520961 0.084 Uiso calc U P R 0.399(13) A 3
C C10E 0.7794(9) 0.3295(18) 0.5845(18) 0.067(13) Uiso d . P D 0.399(13) A 3
H H10I 0.78697 0.292742 0.620537 0.08 Uiso calc U P R 0.399(13) A 3
H H10J 0.791304 0.316682 0.554205 0.08 Uiso calc U P R 0.399(13) A 3
O O3E 0.7923(6) 0.3968(12) 0.6127(11) 0.055(8) Uiso d . P D 0.399(13) A 3
C C11E 0.8334(8) 0.393(2) 0.6531(19) 0.077(14) Uiso d . P D 0.399(13) A 3
H H11I 0.846513 0.37766 0.625253 0.092 Uiso calc U P R 0.399(13) A 3
H H11J 0.839541 0.357675 0.690255 0.092 Uiso calc U P R 0.399(13) A 3
C C12E 0.8450(10) 0.465(2) 0.679(2) 0.081(8) Uiso d U P D 0.399(13) A 3
H H12I 0.873207 0.46749 0.70404 0.097 Uiso calc U P R 0.399(13) A 3
H H12J 0.836637 0.499996 0.641861 0.097 Uiso calc U P R 0.399(13) A 3
O O4E 0.8281(7) 0.482(2) 0.7228(17) 0.07(2) Uiso d . P D 0.399(13) A 3
C C13E 0.8362(11) 0.554(2) 0.746(3) 0.072(8) Uiso d U P D 0.399(13) A 3
H H13I 0.826043 0.588153 0.707042 0.086 Uiso calc U P R 0.399(13) A 3
H H13J 0.864135 0.561929 0.770364 0.086 Uiso calc U P R 0.399(13) A 3
C C14E 0.8170(11) 0.567(4) 0.791(2) 0.13(4) Uiso d . P D 0.399(13) A 3
H H14I 0.822316 0.526197 0.822817 0.152 Uiso calc U P R 0.399(13) A 3
H H14J 0.826327 0.611768 0.816628 0.152 Uiso calc U P R 0.399(13) A 3
O O5E 0.7770(7) 0.5715(14) 0.7487(15) 0.045(12) Uiso d . P D 0.399(13) A 3
C C15E 0.7538(8) 0.582(2) 0.7846(18) 0.045(13) Uiso d . P D 0.399(13) A 3
H H15I 0.763787 0.62212 0.816895 0.055 Uiso calc U P R 0.399(13) A 3
H H15J 0.753461 0.537634 0.809476 0.055 Uiso calc U P R 0.399(13) A 3
C C16E 0.7145(7) 0.5987(15) 0.7318(17) 0.027(7) Uiso d . P D 0.399(13) A 3
H H16I 0.697684 0.612038 0.753583 0.033 Uiso calc U P R 0.399(13) A 3
H H16J 0.715746 0.640229 0.704672 0.033 Uiso calc U P R 0.399(13) A 3
O O6E 0.6991(6) 0.5400(16) 0.6902(14) 0.069(6) Uiso d U P D 0.399(13) A 3
N N1E 0.5854(11) 0.6822(17) 0.5596(16) 0.107(18) Uiso d U P D 0.399(13) A 3
H H1E 0.560905 0.675344 0.533762 0.129 Uiso calc U P R 0.399(13) A 3
C C17E 0.5922(9) 0.7500(18) 0.5798(12) 0.08(2) Uiso d . P D 0.399(13) A 3
N N2E 0.5310(8) 0.8176(16) 0.5316(13) 0.060(9) Uiso d . P D 0.399(13) A 3
H H2E1 0.519452 0.782556 0.503258 0.072 Uiso calc U P R 0.399(13) A 3
C C18E 0.5691(8) 0.8125(19) 0.5688(11) 0.10(2) Uiso d . P D 0.399(13) A 3
C C19E 0.6004(10) 0.8570(19) 0.6090(12) 0.09(2) Uiso d . P D 0.399(13) A 3
O O8E 0.6072(11) 0.9198(17) 0.6281(15) 0.074(12) Uiso d . P D 0.399(13) A 3
C C20E 0.6270(8) 0.7929(18) 0.6231(11) 0.055(13) Uiso d . P D 0.399(13) A 3
O O7E 0.6613(8) 0.7805(18) 0.6551(14) 0.070(6) Uiso d U P D 0.399(13) A 3
C C21E 0.5082(8) 0.8765(14) 0.5354(9) 0.054(10) Uiso d . P D 0.399(13) A 3
C C22E 0.4685(8) 0.8651(18) 0.5177(10) 0.073(13) Uiso d . P D 0.399(13) A 3
H H22E 0.457174 0.818996 0.503594 0.088 Uiso calc U P R 0.399(13) A 3
C C23E 0.4475(8) 0.9207(18) 0.5216(13) 0.099(19) Uiso d . P D 0.399(13) A 3
C C24E 0.4613(10) 0.988(2) 0.5413(13) 0.12(2) Uiso d . P D 0.399(13) A 3
H H24E 0.444979 1.025692 0.543008 0.14 Uiso calc U P R 0.399(13) A 3
C C25E 0.5010(9) 1.0024(15) 0.5594(13) 0.088(15) Uiso d . P D 0.399(13) A 3
C C26E 0.5214(12) 0.9457(17) 0.5553(13) 0.12(2) Uiso d . P D 0.399(13) A 3
H H26E 0.547753 0.954029 0.56747 0.144 Uiso calc U P R 0.399(13) A 3
C C27E 0.4085(8) 0.9136(14) 0.5049(14) 0.079(8) Uiso d U P D 0.329(5) A 3
F F1E 0.4022(6) 0.8489(10) 0.5251(11) 0.066(6) Uiso d . P D 0.329(5) A 3
F F2E 0.3850(8) 0.9180(15) 0.4421(11) 0.109(10) Uiso d . P D 0.329(5) A 3
F F3E 0.3962(6) 0.9593(11) 0.5374(12) 0.081(7) Uiso d . P D 0.329(5) A 3
C C28E 0.5153(8) 1.0755(15) 0.5804(16) 0.102(9) Uiso d U P D 0.399(13) A 3
F F4E 0.5544(5) 1.0756(10) 0.6059(10) 0.078(6) Uiso d . P D 0.399(13) A 3
F F5E 0.5076(12) 1.099(2) 0.6296(18) 0.197(16) Uiso d . P D 0.399(13) A 3
F F6E 0.5017(7) 1.1285(12) 0.5369(12) 0.098(8) Uiso d . P D 0.399(13) A 3
C C1B 0.5681(4) 0.7231(8) 0.7046(9) 0.047(4) Uani d U P D 0.776(14) C 1
C C2B 0.6044(5) 0.7427(10) 0.7556(9) 0.052(6) Uani d . P D 0.776(14) C 1
H H2B 0.624352 0.708179 0.774446 0.063 Uiso calc U P R 0.776(14) C 1
C C3B 0.6102(4) 0.8161(9) 0.7780(8) 0.054(4) Uani d U P D 0.776(14) C 1
C C4B 0.5824(4) 0.8657(8) 0.7516(7) 0.048(5) Uani d . P D 0.776(14) C 1
C C5B 0.5474(4) 0.8467(8) 0.7030(9) 0.047(4) Uani d . P D 0.776(14) C 1
H H5B 0.527569 0.881492 0.685214 0.056 Uiso calc U P R 0.776(14) C 1
C C6B 0.5408(6) 0.7753(11) 0.6790(12) 0.067(16) Uani d . P D 0.776(14) C 1
H H6B 0.516526 0.763127 0.644081 0.081 Uiso calc U P R 0.776(14) C 1
O O1B 0.5903(5) 0.9329(9) 0.7816(14) 0.063(7) Uani d . P D 0.776(14) C 1
C C7B 0.5616(6) 0.9867(11) 0.7549(13) 0.065(6) Uani d . P D 0.776(14) C 1
H H7B1 0.537806 0.970064 0.756883 0.078 Uiso calc U P R 0.776(14) C 1
H H7B2 0.555971 0.995912 0.707309 0.078 Uiso calc U P R 0.776(14) C 1
C C8B 0.5751(8) 1.0530(10) 0.7940(10) 0.079(5) Uani d U P D 0.776(14) C 1
H H8B1 0.602128 1.062819 0.803566 0.095 Uiso calc U P R 0.776(14) C 1
H H8B2 0.559205 1.094604 0.769634 0.095 Uiso calc U P R 0.776(14) C 1
O O2B 0.5713(6) 1.0394(10) 0.8556(8) 0.112(5) Uani d U P D 0.776(14) C 1
C C9B 0.5683(5) 1.0986(10) 0.8975(11) 0.094(6) Uani d U P D 0.776(14) C 1
H H9B1 0.556233 1.082268 0.926618 0.113 Uiso calc U P R 0.776(14) C 1
H H9B2 0.553441 1.139439 0.869506 0.113 Uiso calc U P R 0.776(14) C 1
C C10B 0.6086(5) 1.1185(11) 0.9373(12) 0.100(6) Uani d U P D 0.776(14) C 1
H H10C 0.622267 1.12212 0.908454 0.12 Uiso calc U P R 0.776(14) C 1
H H10D 0.61052 1.165213 0.960263 0.12 Uiso calc U P R 0.776(14) C 1
O O3B 0.6244(4) 1.0601(9) 0.9865(8) 0.091(4) Uani d U P D 0.776(14) C 1
C C11B 0.6614(6) 1.0765(11) 1.0331(12) 0.089(5) Uani d U P D 0.776(14) C 1
H H11C 0.660265 1.114232 1.063907 0.107 Uiso calc U P R 0.776(14) C 1
H H11D 0.675939 1.096069 1.009174 0.107 Uiso calc U P R 0.776(14) C 1
C C12B 0.6823(8) 1.0112(12) 1.0739(9) 0.089(6) Uani d U P D 0.776(14) C 1
H H12C 0.705812 1.026642 1.113097 0.107 Uiso calc U P R 0.776(14) C 1
H H12D 0.665702 0.985331 1.090535 0.107 Uiso calc U P R 0.776(14) C 1
O O4B 0.6922(4) 0.9642(6) 1.0311(6) 0.077(4) Uani d U P D 0.776(14) C 1
C C13B 0.7135(8) 0.9032(12) 1.0633(11) 0.110(7) Uani d U P D 0.776(14) C 1
H H13C 0.697034 0.868455 1.072762 0.132 Uiso calc U P R 0.776(14) C 1
H H13D 0.734853 0.917201 1.106579 0.132 Uiso calc U P R 0.776(14) C 1
C C14B 0.7291(6) 0.8693(9) 1.0187(9) 0.071(5) Uani d U P D 0.776(14) C 1
H H14C 0.741252 0.906152 1.001802 0.085 Uiso calc U P R 0.776(14) C 1
H H14D 0.748475 0.832466 1.04378 0.085 Uiso calc U P R 0.776(14) C 1
O O5B 0.6981(4) 0.8373(7) 0.9649(6) 0.067(3) Uani d U P D 0.776(14) C 1
C C15B 0.7077(5) 0.8208(10) 0.9108(8) 0.057(4) Uani d U P D 0.776(14) C 1
H H15C 0.730304 0.788627 0.926715 0.068 Uiso calc U P R 0.776(14) C 1
H H15D 0.714086 0.865571 0.893392 0.068 Uiso calc U P R 0.776(14) C 1
C C16B 0.6744(6) 0.7849(9) 0.8569(11) 0.052(6) Uani d . P D 0.776(14) C 1
H H16C 0.681347 0.767043 0.821281 0.062 Uiso calc U P R 0.776(14) C 1
H H16D 0.665889 0.743501 0.875449 0.062 Uiso calc U P R 0.776(14) C 1
O O6B 0.6438(6) 0.8386(13) 0.8295(18) 0.070(10) Uani d . P D 0.776(14) C 1
N N1B 0.5621(5) 0.6555(7) 0.6765(8) 0.051(6) Uani d U P D 0.776(14) C 1
H H1B 0.540474 0.650229 0.640147 0.061 Uiso calc U P R 0.776(14) C 1
C C17B 0.5840(4) 0.5963(7) 0.6957(7) 0.050(11) Uani d . P D 0.776(14) C 1
N N2B 0.5490(4) 0.5097(7) 0.6048(6) 0.055(4) Uani d U P D 0.776(14) C 1
H H2B1 0.530339 0.541069 0.585787 0.066 Uiso calc U P R 0.776(14) C 1
C C18B 0.5789(4) 0.5310(8) 0.6650(6) 0.057(6) Uani d . P D 0.776(14) C 1
C C19B 0.6134(4) 0.5012(9) 0.7162(7) 0.059(7) Uani d . P D 0.776(14) C 1
O O8B 0.6314(5) 0.4443(9) 0.7294(9) 0.082(6) Uani d . P D 0.776(14) C 1
C C20B 0.6198(4) 0.5723(8) 0.7513(7) 0.051(8) Uani d . P D 0.776(14) C 1
O O7B 0.6444(4) 0.5974(10) 0.8032(7) 0.074(5) Uani d U P D 0.776(14) C 1
C C21B 0.5449(5) 0.4452(8) 0.5712(8) 0.060(4) Uani d U P D 0.776(14) C 1
C C22B 0.5140(4) 0.4379(9) 0.5079(7) 0.065(5) Uani d . P D 0.776(14) C 1
H H22B 0.497055 0.477327 0.488855 0.078 Uiso calc U P R 0.776(14) C 1
C C23B 0.5081(4) 0.3757(7) 0.4739(7) 0.058(4) Uani d . P D 0.776(14) C 1
C C24B 0.5323(5) 0.3168(9) 0.4979(9) 0.081(5) Uani d U P D 0.776(14) C 1
H H24B 0.528486 0.274006 0.472081 0.097 Uiso calc U P R 0.776(14) C 1
C C25B 0.5621(5) 0.3234(8) 0.5608(7) 0.073(5) Uani d . P D 0.776(14) C 1
C C26B 0.5689(5) 0.3867(8) 0.5985(8) 0.071(5) Uani d . P D 0.776(14) C 1
H H26B 0.5896 0.389611 0.641981 0.086 Uiso calc U P R 0.776(14) C 1
C C28B 0.5892(5) 0.2617(9) 0.5930(8) 0.093(6) Uani d U P D 0.776(14) C 1
F F4B 0.5900(6) 0.2136(10) 0.5503(9) 0.173(9) Uani d U P D 0.776(14) C 1
F F5B 0.5781(4) 0.2263(8) 0.6326(8) 0.131(5) Uani d U P D 0.776(14) C 1
F F6B 0.6245(4) 0.2811(7) 0.6299(7) 0.111(5) Uani d U P D 0.776(14) C 1
C C27B 0.4741(5) 0.3705(7) 0.4070(8) 0.087(5) Uani d U P D 0.512(5) C 1
F F1B 0.4864(5) 0.3463(9) 0.3599(6) 0.081(4) Uiso d U P D 0.512(5) C 1
F F2B 0.4537(5) 0.4253(7) 0.3859(7) 0.063(4) Uiso d . P D 0.512(5) C 1
F F3B 0.4517(4) 0.3152(8) 0.4053(10) 0.101(6) Uiso d . P D 0.512(5) C 1
C C27J 0.4741(5) 0.3705(7) 0.4070(8) 0.087(5) Uani d . P D 0.320(5) D 2
F F1J 0.4404(9) 0.370(2) 0.4118(19) 0.135(12) Uiso d . P D 0.320(5) D 2
F F2J 0.4713(8) 0.3192(13) 0.3685(12) 0.078(7) Uiso d . P D 0.320(5) D 2
F F3J 0.4683(9) 0.4332(12) 0.3724(13) 0.090(8) Uiso d . P D 0.320(5) D 2
C C1F 0.5732(13) 0.726(2) 0.697(3) 0.046(8) Uiso d U P D 0.224(14) C 3
C C2F 0.6092(12) 0.746(2) 0.748(3) 0.018(13) Uiso d . P D 0.224(14) C 3
H H2F 0.631052 0.716706 0.757871 0.022 Uiso calc U P R 0.224(14) C 3
C C3F 0.6129(10) 0.813(2) 0.784(2) 0.047(7) Uiso d U P D 0.224(14) C 3
C C4F 0.5821(10) 0.855(2) 0.769(2) 0.021(13) Uiso d . P D 0.224(14) C 3
C C5F 0.5473(12) 0.835(3) 0.721(3) 0.05(2) Uiso d . P D 0.224(14) C 3
H H5F 0.525633 0.865069 0.711087 0.06 Uiso calc U P R 0.224(14) C 3
C C6F 0.5431(13) 0.771(3) 0.685(3) 0.04(4) Uiso d . P D 0.224(14) C 3
H H6F 0.518547 0.758444 0.650631 0.053 Uiso calc U P R 0.224(14) C 3
O O1F 0.5894(17) 0.926(3) 0.793(5) 0.05(3) Uiso d . P D 0.224(14) C 3
C C7F 0.559(3) 0.976(4) 0.771(4) 0.12(7) Uiso d . P D 0.224(14) C 3
H H7F1 0.537231 0.955474 0.776436 0.148 Uiso calc U P R 0.224(14) C 3
H H7F2 0.550799 0.985444 0.722062 0.148 Uiso calc U P R 0.224(14) C 3
C C8F 0.570(2) 1.045(3) 0.807(3) 0.071(8) Uiso d U P D 0.224(14) C 3
H H8F1 0.597774 1.053077 0.824166 0.086 Uiso calc U P R 0.224(14) C 3
H H8F2 0.556108 1.085183 0.777035 0.086 Uiso calc U P R 0.224(14) C 3
O O2F 0.5591(16) 1.038(4) 0.861(2) 0.089(8) Uiso d U P D 0.224(14) C 3
C C9F 0.5715(16) 1.034(4) 0.933(2) 0.101(10) Uiso d U P D 0.224(14) C 3
H H9F1 0.579583 0.983801 0.948187 0.122 Uiso calc U P R 0.224(14) C 3
H H9F2 0.550089 1.046657 0.943747 0.122 Uiso calc U P R 0.224(14) C 3
C C10F 0.6036(15) 1.083(3) 0.966(3) 0.09(3) Uiso d . P D 0.224(14) C 3
H H10K 0.5976 1.120737 0.991837 0.114 Uiso calc U P R 0.224(14) C 3
H H10L 0.611923 1.105941 0.933816 0.114 Uiso calc U P R 0.224(14) C 3
O O3F 0.6324(13) 1.029(3) 1.011(3) 0.097(9) Uiso d U P D 0.224(14) C 3
C C11F 0.6683(13) 1.060(3) 1.045(4) 0.088(9) Uiso d U P D 0.224(14) C 3
H H11K 0.667858 1.094057 1.078884 0.105 Uiso calc U P R 0.224(14) C 3
H H11L 0.674853 1.087281 1.012542 0.105 Uiso calc U P R 0.224(14) C 3
C C12F 0.6990(17) 1.003(3) 1.079(2) 0.07(2) Uiso d . P D 0.224(14) C 3
H H12K 0.72163 1.025257 1.115724 0.083 Uiso calc U P R 0.224(14) C 3
H H12L 0.688927 0.965129 1.098935 0.083 Uiso calc U P R 0.224(14) C 3
O O4F 0.7096(14) 0.972(2) 1.029(2) 0.080(8) Uiso d U P D 0.224(14) C 3
C C13F 0.7360(15) 0.916(2) 1.054(2) 0.059(14) Uiso d . P D 0.224(14) C 3
H H13K 0.726433 0.880363 1.077366 0.071 Uiso calc U P R 0.224(14) C 3
H H13L 0.760658 0.934974 1.088124 0.071 Uiso calc U P R 0.224(14) C 3
C C14F 0.7424(13) 0.879(3) 1.001(2) 0.060(17) Uiso d . P D 0.224(14) C 3
H H14K 0.749767 0.915123 0.975537 0.072 Uiso calc U P R 0.224(14) C 3
H H14L 0.764134 0.844942 1.021641 0.072 Uiso calc U P R 0.224(14) C 3
O O5F 0.7105(12) 0.840(3) 0.955(2) 0.062(7) Uiso d U P D 0.224(14) C 3
C C15F 0.7172(12) 0.822(4) 0.897(2) 0.047(19) Uiso d . P D 0.224(14) C 3
H H15K 0.73905 0.788256 0.91004 0.056 Uiso calc U P R 0.224(14) C 3
H H15L 0.722706 0.865551 0.877164 0.056 Uiso calc U P R 0.224(14) C 3
C C16F 0.6810(14) 0.787(4) 0.849(3) 0.06(3) Uiso d . P D 0.224(14) C 3
H H16K 0.684356 0.770289 0.808905 0.068 Uiso calc U P R 0.224(14) C 3
H H16L 0.675578 0.744319 0.870236 0.068 Uiso calc U P R 0.224(14) C 3
O O6F 0.6487(13) 0.837(4) 0.828(5) 0.036(19) Uiso d . P D 0.224(14) C 3
N N1F 0.5666(13) 0.657(2) 0.669(2) 0.05(2) Uiso d . P D 0.224(14) C 3
H H1F 0.546709 0.653771 0.629961 0.063 Uiso calc U P R 0.224(14) C 3
C C17F 0.5855(10) 0.595(2) 0.6930(17) 0.08(6) Uiso d . P D 0.224(14) C 3
N N2F 0.5434(11) 0.499(2) 0.6203(18) 0.052(8) Uiso d U P D 0.224(14) C 3
H H2F1 0.522857 0.526368 0.608587 0.062 Uiso calc U P R 0.224(14) C 3
C C18F 0.5764(9) 0.526(2) 0.6729(14) 0.05(2) Uiso d . P D 0.224(14) C 3
C C19F 0.6113(10) 0.498(2) 0.7239(17) 0.07(3) Uiso d . P D 0.224(14) C 3
O O8F 0.6271(13) 0.439(2) 0.743(2) 0.037(12) Uiso d . P D 0.224(14) C 3
C C20F 0.6224(10) 0.573(3) 0.7474(15) 0.08(4) Uiso d . P D 0.224(14) C 3
O O7F 0.6503(11) 0.602(3) 0.7924(19) 0.047(7) Uiso d U P D 0.224(14) C 3
C C21F 0.5386(13) 0.437(2) 0.584(2) 0.059(8) Uiso d U P D 0.224(14) C 3
C C22F 0.5075(11) 0.432(3) 0.5205(19) 0.047(16) Uiso d . P D 0.224(14) C 3
H H22F 0.492584 0.474413 0.502586 0.056 Uiso calc U P R 0.224(14) C 3
C C23F 0.4979(12) 0.372(3) 0.484(2) 0.08(2) Uiso d . P D 0.224(14) C 3
C C24F 0.5179(14) 0.308(3) 0.505(3) 0.076(9) Uiso d U P D 0.224(14) C 3
H H24F 0.511053 0.264902 0.47933 0.091 Uiso calc U P R 0.224(14) C 3
C C25F 0.5488(15) 0.312(3) 0.568(3) 0.14(5) Uiso d . P D 0.224(14) C 3
C C26F 0.5597(13) 0.374(3) 0.608(2) 0.07(2) Uiso d . P D 0.224(14) C 3
H H26F 0.581052 0.372898 0.650805 0.078 Uiso calc U P R 0.224(14) C 3
C C27F 0.4617(11) 0.3703(18) 0.411(2) 0.074(9) Uiso d U P D 0.168(5) C 3
F F1F 0.4645(17) 0.354(3) 0.356(3) 0.098(12) Uiso d U P D 0.168(5) C 3
F F2F 0.4391(10) 0.4256(16) 0.3981(16) 0.046(9) Uiso d . P D 0.168(5) C 3
F F3F 0.4424(11) 0.3205(18) 0.4243(18) 0.056(10) Uiso d . P D 0.168(5) C 3
C C28F 0.5744(10) 0.2509(19) 0.6031(16) 0.081(10) Uiso d U P D 0.224(14) C 3
F F4F 0.5734(9) 0.2027(18) 0.5592(13) 0.052(9) Uiso d . P D 0.224(14) C 3
F F5F 0.5627(9) 0.2195(18) 0.6439(14) 0.056(9) Uiso d . P D 0.224(14) C 3
F F6F 0.6102(10) 0.265(2) 0.6429(18) 0.081(14) Uiso d . P D 0.224(14) C 3
Na Na1C 0.2202(2) 0.4358(4) 0.3637(5) 0.059(2) Uani d U P D 0.644(10) E 1
O O9C 0.1776(5) 0.5054(10) 0.3881(10) 0.075(6) Uani d . P D 0.644(10) E 1
C C1C 0.3605(6) 0.5490(11) 0.3784(10) 0.046(7) Uani d . P D 0.644(10) E 1
C C2C 0.3193(5) 0.5581(15) 0.3436(10) 0.036(5) Uani d . P D 0.644(10) E 1
H H2C 0.308455 0.579859 0.300383 0.043 Uiso calc U P R 0.644(10) E 1
C C3C 0.2968(7) 0.5367(14) 0.3708(12) 0.051(9) Uani d . P D 0.644(10) E 1
C C4C 0.3111(6) 0.5088(13) 0.4348(12) 0.052(6) Uani d . P D 0.644(10) E 1
C C5C 0.3528(7) 0.5086(17) 0.4711(13) 0.084(11) Uani d . P D 0.644(10) E 1
H H5C 0.364262 0.498087 0.517806 0.101 Uiso calc U P R 0.644(10) E 1
C C6C 0.3747(5) 0.5223(13) 0.4411(11) 0.053(6) Uani d . P D 0.644(10) E 1
H H6C 0.401421 0.513229 0.464253 0.064 Uiso calc U P R 0.644(10) E 1
O O1C 0.2844(4) 0.4879(8) 0.4571(8) 0.059(4) Uani d . P D 0.644(10) E 1
C C7C 0.2979(6) 0.4490(14) 0.5192(11) 0.076(7) Uani d . P D 0.644(10) E 1
H H7C1 0.311838 0.481841 0.557352 0.092 Uiso calc U P R 0.644(10) E 1
H H7C2 0.315628 0.410314 0.519729 0.092 Uiso calc U P R 0.644(10) E 1
C C8C 0.2645(6) 0.4173(13) 0.5260(11) 0.085(7) Uani d . P D 0.644(10) E 1
H H8C1 0.245712 0.455467 0.521662 0.102 Uiso calc U P R 0.644(10) E 1
H H8C2 0.272917 0.394473 0.570649 0.102 Uiso calc U P R 0.644(10) E 1
O O2C 0.2467(3) 0.3626(7) 0.4719(9) 0.057(4) Uani d . P D 0.644(10) E 1
C C9C 0.2676(6) 0.3004(11) 0.4691(15) 0.083(6) Uani d U P D 0.644(10) E 1
H H9C1 0.28533 0.286874 0.51565 0.099 Uiso calc U P R 0.644(10) E 1
H H9C2 0.283366 0.313465 0.445351 0.099 Uiso calc U P R 0.644(10) E 1
C C10C 0.2440(6) 0.2353(14) 0.4352(10) 0.082(6) Uani d U P D 0.644(10) E 1
H H10E 0.261171 0.196083 0.434484 0.098 Uiso calc U P R 0.644(10) E 1
H H10F 0.230076 0.218379 0.461124 0.098 Uiso calc U P R 0.644(10) E 1
O O3C 0.2160(4) 0.2522(9) 0.3650(7) 0.088(4) Uani d U P D 0.644(10) E 1
C C11C 0.1765(5) 0.2667(13) 0.3553(13) 0.088(7) Uani d U P D 0.644(10) E 1
H H11E 0.164867 0.221539 0.3615 0.105 Uiso calc U P R 0.644(10) E 1
H H11F 0.177002 0.30162 0.389575 0.105 Uiso calc U P R 0.644(10) E 1
C C12C 0.1549(7) 0.2935(11) 0.2934(12) 0.081(6) Uani d U P D 0.644(10) E 1
H H12E 0.127589 0.290712 0.284463 0.098 Uiso calc U P R 0.644(10) E 1
H H12F 0.158546 0.263272 0.259495 0.098 Uiso calc U P R 0.644(10) E 1
O O4C 0.1641(4) 0.3656(8) 0.2859(10) 0.073(5) Uani d U P D 0.644(10) E 1
C C13C 0.1473(6) 0.3908(13) 0.2176(13) 0.068(7) Uani d . P D 0.644(10) E 1
H H13E 0.160324 0.368062 0.192364 0.082 Uiso calc U P R 0.644(10) E 1
H H13F 0.119875 0.377487 0.195543 0.082 Uiso calc U P R 0.644(10) E 1
C C14C 0.1512(5) 0.4666(12) 0.2171(12) 0.063(7) Uani d . P D 0.644(10) E 1
H H14E 0.139433 0.489229 0.244424 0.076 Uiso calc U P R 0.644(10) E 1
H H14F 0.13789 0.484911 0.170527 0.076 Uiso calc U P R 0.644(10) E 1
O O5C 0.1917(4) 0.4846(8) 0.2447(8) 0.056(5) Uani d . P D 0.644(10) E 1
C C15C 0.1981(6) 0.5606(12) 0.2463(13) 0.055(8) Uani d . P D 0.644(10) E 1
H H15E 0.18916 0.584722 0.27707 0.066 Uiso calc U P R 0.644(10) E 1
H H15F 0.18451 0.581752 0.200876 0.066 Uiso calc U P R 0.644(10) E 1
C C16C 0.2404(6) 0.5686(13) 0.2711(10) 0.055(7) Uani d . P D 0.644(10) E 1
H H16E 0.249469 0.541895 0.241882 0.066 Uiso calc U P R 0.644(10) E 1
H H16F 0.247369 0.619999 0.271751 0.066 Uiso calc U P R 0.644(10) E 1
O O6C 0.2572(3) 0.5391(7) 0.3388(6) 0.052(4) Uani d U P D 0.644(10) E 1
N N1C 0.3849(4) 0.5710(8) 0.3494(9) 0.055(6) Uani d . P D 0.644(10) E 1
H H1C 0.408951 0.577115 0.378436 0.066 Uiso calc U P R 0.644(10) E 1
C C17C 0.3781(5) 0.5842(6) 0.2850(8) 0.051(6) Uani d . P D 0.644(10) E 1
N N2C 0.4396(4) 0.6182(8) 0.2873(9) 0.052(5) Uani d . P D 0.644(10) E 1
H H2C1 0.451299 0.608464 0.330562 0.063 Uiso calc U P R 0.644(10) E 1
C C18C 0.4013(4) 0.6045(6) 0.2577(9) 0.052(6) Uani d . P D 0.644(10) E 1
C C19C 0.3694(4) 0.6047(6) 0.1894(8) 0.048(4) Uani d U P D 0.644(10) E 1
O O8C 0.3649(4) 0.6176(8) 0.1312(7) 0.072(4) Uani d . P D 0.644(10) E 1
C C20C 0.3448(4) 0.5836(6) 0.2168(9) 0.078(10) Uani d . P D 0.644(10) E 1
O O7C 0.3088(3) 0.5687(9) 0.1964(8) 0.062(4) Uani d . P D 0.644(10) E 1
C C21C 0.4628(4) 0.6456(10) 0.2588(8) 0.056(5) Uani d . P D 0.644(10) E 1
C C22C 0.5005(5) 0.6607(9) 0.2997(8) 0.076(9) Uani d . P D 0.644(10) E 1
H H22C 0.510044 0.655542 0.347019 0.091 Uiso calc U P R 0.644(10) E 1
C C23C 0.5235(4) 0.6824(9) 0.2730(8) 0.064(5) Uani d . P D 0.644(10) E 1
C C24C 0.5116(4) 0.6909(11) 0.2066(8) 0.072(6) Uani d . P D 0.644(10) E 1
H H24C 0.528519 0.706597 0.188385 0.086 Uiso calc U P R 0.644(10) E 1
C C25C 0.4734(4) 0.6759(11) 0.1657(7) 0.075(6) Uani d . P D 0.644(10) E 1
C C26C 0.4503(4) 0.6550(11) 0.1916(8) 0.073(6) Uani d . P D 0.644(10) E 1
H H26C 0.424112 0.646293 0.162624 0.088 Uiso calc U P R 0.644(10) E 1
C C27C 0.5664(6) 0.6994(15) 0.3203(10) 0.089(8) Uani d . P D 0.644(10) E 1
F F1C 0.5719(6) 0.6975(17) 0.3840(9) 0.12(2) Uani d . P D 0.644(10) E 1
F F2C 0.5767(5) 0.7593(10) 0.3033(9) 0.131(6) Uani d U P D 0.644(10) E 1
F F3C 0.5874(3) 0.6471(9) 0.3129(7) 0.091(4) Uani d . P D 0.644(10) E 1
C C28C 0.4583(4) 0.6816(9) 0.0924(13) 0.088(7) Uani d U P D 0.644(10) E 1
F F4C 0.4525(5) 0.6177(11) 0.0615(8) 0.132(7) Uani d . P D 0.644(10) E 1
F F5C 0.4813(5) 0.7154(10) 0.0716(7) 0.120(6) Uani d . P D 0.644(10) E 1
F F6C 0.4249(4) 0.7139(10) 0.0624(7) 0.118(5) Uani d U P D 0.644(10) E 1
N N1ZC 0.2621(7) 0.3714(14) 0.3102(14) 0.104(7) Uani d . P . 0.644(10) E 1
C C1ZC 0.2543(10) 0.3328(15) 0.2616(17) 0.120(11) Uani d . P . 0.644(10) E 1
C C2ZC 0.2460(12) 0.2830(15) 0.2153(16) 0.136(12) Uani d . P . 0.644(10) E 1
Na Na1G 0.2146(5) 0.4408(9) 0.3824(8) 0.069(5) Uiso d U P D 0.356(10) E 2
O O9G 0.1699(8) 0.5084(16) 0.3977(16) 0.042(9) Uiso d . P D 0.356(10) E 2
C C1G 0.3544(10) 0.551(3) 0.3935(17) 0.048(16) Uiso d . P D 0.356(10) E 2
C C2G 0.3129(10) 0.548(6) 0.354(2) 0.08(3) Uiso d . P D 0.356(10) E 2
H H2G 0.302373 0.553625 0.30631 0.1 Uiso calc U P R 0.356(10) E 2
C C3G 0.2903(9) 0.538(4) 0.3833(18) 0.043(16) Uiso d . P D 0.356(10) E 2
C C4G 0.3048(8) 0.516(3) 0.4494(16) 0.045(16) Uiso d . P D 0.356(10) E 2
C C5G 0.3461(9) 0.504(3) 0.4844(17) 0.039(11) Uiso d . P D 0.356(10) E 2
H H5G 0.35682 0.481535 0.527253 0.046 Uiso calc U P R 0.356(10) E 2
C C6G 0.3682(9) 0.525(2) 0.4566(17) 0.034(12) Uiso d . P D 0.356(10) E 2
H H6G 0.395174 0.522689 0.482148 0.041 Uiso calc U P R 0.356(10) E 2
O O1G 0.2772(7) 0.5044(17) 0.4716(12) 0.077(15) Uiso d . P D 0.356(10) E 2
C C7G 0.2911(10) 0.477(2) 0.5386(15) 0.066(14) Uiso d . P D 0.356(10) E 2
H H7G1 0.301034 0.516666 0.571534 0.08 Uiso calc U P R 0.356(10) E 2
H H7G2 0.312097 0.4421 0.547264 0.08 Uiso calc U P R 0.356(10) E 2
C C8G 0.2585(15) 0.441(3) 0.545(2) 0.15(4) Uiso d . P D 0.356(10) E 2
H H8G1 0.237103 0.475098 0.534437 0.185 Uiso calc U P R 0.356(10) E 2
H H8G2 0.266565 0.422743 0.591256 0.185 Uiso calc U P R 0.356(10) E 2
O O2G 0.2464(9) 0.3797(16) 0.4960(14) 0.091(16) Uiso d . P D 0.356(10) E 2
C C9G 0.2730(11) 0.326(2) 0.497(2) 0.085(14) Uiso d . P D 0.356(10) E 2
H H9G1 0.283202 0.300204 0.540461 0.102 Uiso calc U P R 0.356(10) E 2
H H9G2 0.294797 0.349171 0.4922 0.102 Uiso calc U P R 0.356(10) E 2
C C10G 0.2538(13) 0.271(2) 0.4393(15) 0.072(8) Uiso d U P D 0.356(10) E 2
H H10M 0.27207 0.232383 0.442575 0.087 Uiso calc U P R 0.356(10) E 2
H H10N 0.231227 0.249435 0.442121 0.087 Uiso calc U P R 0.356(10) E 2
O O3G 0.2419(6) 0.3105(11) 0.3743(9) 0.060(5) Uiso d U P D 0.356(10) E 2
C C11G 0.2129(7) 0.2732(16) 0.3141(13) 0.057(8) Uiso d . P D 0.356(10) E 2
H H11M 0.212412 0.295279 0.272855 0.068 Uiso calc U P R 0.356(10) E 2
H H11N 0.220069 0.221847 0.314904 0.068 Uiso calc U P R 0.356(10) E 2
C C12G 0.1772(11) 0.2780(16) 0.313(2) 0.071(8) Uiso d U P D 0.356(10) E 2
H H12M 0.17768 0.254851 0.35401 0.085 Uiso calc U P R 0.356(10) E 2
H H12N 0.158476 0.251737 0.273575 0.085 Uiso calc U P R 0.356(10) E 2
O O4G 0.1648(7) 0.3530(13) 0.3104(15) 0.071(11) Uiso d . P D 0.356(10) E 2
C C13G 0.1470(12) 0.374(2) 0.2396(18) 0.055(14) Uiso d . P D 0.356(10) E 2
H H13M 0.160478 0.350181 0.215809 0.066 Uiso calc U P R 0.356(10) E 2
H H13N 0.120002 0.357789 0.218836 0.066 Uiso calc U P R 0.356(10) E 2
C C14G 0.1480(10) 0.449(2) 0.231(2) 0.063(17) Uiso d . P D 0.356(10) E 2
H H14M 0.133988 0.473056 0.254124 0.076 Uiso calc U P R 0.356(10) E 2
H H14N 0.135182 0.460878 0.182997 0.076 Uiso calc U P R 0.356(10) E 2
O O5G 0.1870(8) 0.4739(17) 0.2594(12) 0.058(12) Uiso d . P D 0.356(10) E 2
C C15G 0.1918(10) 0.549(2) 0.252(2) 0.050(17) Uiso d . P D 0.356(10) E 2
H H15M 0.179292 0.576718 0.27522 0.06 Uiso calc U P R 0.356(10) E 2
H H15N 0.179792 0.561755 0.203843 0.06 Uiso calc U P R 0.356(10) E 2
C C16G 0.2330(10) 0.565(2) 0.2814(16) 0.051(17) Uiso d . P D 0.356(10) E 2
H H16M 0.245155 0.540568 0.255637 0.061 Uiso calc U P R 0.356(10) E 2
H H16N 0.2368 0.617806 0.279261 0.061 Uiso calc U P R 0.356(10) E 2
O O6G 0.2504(6) 0.5413(15) 0.3506(12) 0.052(6) Uiso d U P D 0.356(10) E 2
N N1G 0.3797(9) 0.5540(17) 0.3623(13) 0.032(8) Uiso d . P D 0.356(10) E 2
H H1G 0.403881 0.546541 0.389855 0.038 Uiso calc U P R 0.356(10) E 2
C C17G 0.3735(8) 0.567(2) 0.2985(13) 0.031(9) Uiso d . P D 0.356(10) E 2
N N2G 0.4358(7) 0.5987(18) 0.3004(14) 0.039(9) Uiso d . P D 0.356(10) E 2
H H2G1 0.447359 0.593531 0.344327 0.047 Uiso calc U P R 0.356(10) E 2
C C18G 0.3975(8) 0.583(3) 0.2714(15) 0.062(16) Uiso d . P D 0.356(10) E 2
C C19G 0.3679(9) 0.571(2) 0.2016(14) 0.062(7) Uiso d U P D 0.356(10) E 2
O O8G 0.3656(9) 0.5828(18) 0.1444(14) 0.074(9) Uiso d . P D 0.356(10) E 2
C C20G 0.3412(7) 0.564(3) 0.2292(15) 0.052(10) Uiso d . P D 0.356(10) E 2
O O7G 0.3056(8) 0.549(3) 0.212(2) 0.101(19) Uiso d . P D 0.356(10) E 2
C C21G 0.4595(9) 0.6220(18) 0.2700(16) 0.060(14) Uiso d . P D 0.356(10) E 2
C C22G 0.4980(8) 0.6361(15) 0.3075(17) 0.053(11) Uiso d . P D 0.356(10) E 2
H H22G 0.507988 0.635279 0.355129 0.064 Uiso calc U P R 0.356(10) E 2
C C23G 0.5215(8) 0.6506(13) 0.2795(16) 0.079(16) Uiso d . P D 0.356(10) E 2
C C24G 0.5080(10) 0.6521(17) 0.2124(17) 0.11(2) Uiso d . P D 0.356(10) E 2
H H24G 0.524288 0.662361 0.191216 0.129 Uiso calc U P R 0.356(10) E 2
C C25G 0.4688(10) 0.6379(15) 0.1747(14) 0.090(17) Uiso d . P D 0.356(10) E 2
C C26G 0.4453(11) 0.6239(18) 0.2015(17) 0.092(19) Uiso d . P D 0.356(10) E 2
H H26G 0.418894 0.615108 0.173983 0.11 Uiso calc U P R 0.356(10) E 2
C C27G 0.5658(9) 0.667(2) 0.3221(19) 0.082(18) Uiso d . P D 0.356(10) E 2
F F1G 0.5727(14) 0.697(2) 0.3808(16) 0.11(3) Uiso d . P D 0.356(10) E 2
F F2G 0.5818(9) 0.706(2) 0.2921(16) 0.114(10) Uiso d . P D 0.356(10) E 2
F F3G 0.5820(8) 0.6020(17) 0.3318(15) 0.109(10) Uiso d . P D 0.356(10) E 2
C C28G 0.4531(9) 0.6380(18) 0.1014(16) 0.088(9) Uiso d U P D 0.356(10) E 2
F F4G 0.4535(11) 0.5716(18) 0.0766(18) 0.135(14) Uiso d . P D 0.356(10) E 2
F F5G 0.4735(12) 0.676(2) 0.077(2) 0.144(17) Uiso d . P D 0.356(10) E 2
F F6G 0.4177(8) 0.6614(18) 0.0660(15) 0.117(10) Uiso d . P D 0.356(10) E 2
O O1ZG 0.279(2) 0.391(4) 0.272(4) 0.11(2) Uiso d . P . 0.15 F 3
C C1D 0.3675(4) 0.7529(8) 0.3129(8) 0.058(4) Uani d U P D 0.809(16) G 1
C C2D 0.3307(5) 0.7481(9) 0.2593(9) 0.057(7) Uani d . P D 0.809(16) G 1
H H2D 0.309851 0.734155 0.268527 0.068 Uiso calc U P R 0.809(16) G 1
C C3D 0.3242(5) 0.7624(12) 0.1956(8) 0.058(6) Uani d . P D 0.809(16) G 1
C C4D 0.3540(4) 0.7830(13) 0.1806(8) 0.060(5) Uani d . P D 0.809(16) G 1
C C5D 0.3904(4) 0.7882(12) 0.2306(8) 0.063(5) Uani d . P D 0.809(16) G 1
H H5D 0.41091 0.801279 0.219901 0.075 Uiso calc U P R 0.809(16) G 1
C C6D 0.3976(4) 0.7743(8) 0.2975(8) 0.063(4) Uani d U P D 0.809(16) G 1
H H6D 0.422751 0.779328 0.33225 0.076 Uiso calc U P R 0.809(16) G 1
O O1D 0.3437(3) 0.7988(10) 0.1142(6) 0.065(3) Uani d . P D 0.809(16) G 1
C C7D 0.3724(5) 0.8329(15) 0.0985(8) 0.080(6) Uani d . P D 0.809(16) G 1
H H7D1 0.393518 0.798856 0.105752 0.096 Uiso calc U P R 0.809(16) G 1
H H7D2 0.383097 0.87554 0.127483 0.096 Uiso calc U P R 0.809(16) G 1
C C8D 0.3528(8) 0.8551(18) 0.0255(12) 0.113(8) Uani d . P D 0.809(16) G 1
H H8D1 0.337336 0.814876 -0.002458 0.136 Uiso calc U P R 0.809(16) G 1
H H8D2 0.372062 0.86911 0.009157 0.136 Uiso calc U P R 0.809(16) G 1
O O2D 0.3273(4) 0.9188(11) 0.0221(6) 0.085(4) Uani d . P D 0.809(16) G 1
C C9D 0.3087(7) 0.9520(15) -0.0440(10) 0.088(6) Uani d U P D 0.809(16) G 1
H H9D1 0.328027 0.966555 -0.059878 0.105 Uiso calc U P R 0.809(16) G 1
H H9D2 0.290798 0.917499 -0.076675 0.105 Uiso calc U P R 0.809(16) G 1
C C10D 0.2887(6) 1.0123(15) -0.0384(10) 0.100(6) Uani d U P D 0.809(16) G 1
H H10G 0.282636 1.043725 -0.07797 0.12 Uiso calc U P R 0.809(16) G 1
H H10H 0.305262 1.039844 0.002181 0.12 Uiso calc U P R 0.809(16) G 1
O O3D 0.2522(4) 0.9927(9) -0.0339(5) 0.082(4) Uani d . P D 0.809(16) G 1
C C11D 0.2217(5) 0.9763(12) -0.0979(9) 0.081(5) Uani d U P D 0.809(16) G 1
H H11G 0.228739 0.935255 -0.118983 0.097 Uiso calc U P R 0.809(16) G 1
H H11H 0.216006 1.018457 -0.128273 0.097 Uiso calc U P R 0.809(16) G 1
C C12D 0.1885(5) 0.9582(12) -0.0861(8) 0.080(5) Uani d . P D 0.809(16) G 1
H H12G 0.165269 0.956985 -0.129404 0.096 Uiso calc U P R 0.809(16) G 1
H H12H 0.184725 0.995404 -0.057291 0.096 Uiso calc U P R 0.809(16) G 1
O O4D 0.1941(4) 0.8875(10) -0.0530(6) 0.074(4) Uani d . P D 0.809(16) G 1
C C13D 0.1688(5) 0.8760(11) -0.0229(8) 0.072(5) Uani d U P D 0.809(16) G 1
H H13G 0.14202 0.878029 -0.057849 0.087 Uiso calc U P R 0.809(16) G 1
H H13H 0.172212 0.914831 0.010009 0.087 Uiso calc U P R 0.809(16) G 1
C C14D 0.1756(4) 0.8056(13) 0.0116(8) 0.076(6) Uani d . P D 0.809(16) G 1
H H14G 0.156101 0.796885 0.028622 0.091 Uiso calc U P R 0.809(16) G 1
H H14H 0.173793 0.766544 -0.020268 0.091 Uiso calc U P R 0.809(16) G 1
O O5D 0.2128(3) 0.8062(8) 0.0659(6) 0.057(4) Uani d . P D 0.809(16) G 1
C C15D 0.2210(4) 0.7352(9) 0.0953(8) 0.056(4) Uani d U P D 0.809(16) G 1
H H15G 0.223505 0.70047 0.063422 0.068 Uiso calc U P R 0.809(16) G 1
H H15H 0.199948 0.718894 0.106387 0.068 Uiso calc U P R 0.809(16) G 1
C C16D 0.2581(5) 0.7398(11) 0.1586(8) 0.059(5) Uani d . P D 0.809(16) G 1
H H16G 0.255948 0.777533 0.188497 0.071 Uiso calc U P R 0.809(16) G 1
H H16H 0.263046 0.693266 0.182801 0.071 Uiso calc U P R 0.809(16) G 1
O O6D 0.2892(3) 0.7564(12) 0.1424(7) 0.062(5) Uani d . P D 0.809(16) G 1
N N1D 0.3763(4) 0.7341(7) 0.3798(7) 0.055(3) Uani d U P D 0.809(16) G 1
H H1D 0.400697 0.725484 0.405319 0.066 Uiso calc U P R 0.809(16) G 1
C C17D 0.3539(4) 0.7277(8) 0.4094(7) 0.052(4) Uani d U P D 0.809(16) G 1
N N2D 0.3944(4) 0.6825(8) 0.5229(7) 0.057(4) Uani d U P D 0.809(16) G 1
H H2D1 0.414588 0.686688 0.514428 0.068 Uiso calc U P R 0.809(16) G 1
C C18D 0.3212(5) 0.7142(9) 0.4617(8) 0.061(4) Uani d U P D 0.809(16) G 1
C C19D 0.3608(6) 0.7053(8) 0.4741(9) 0.055(7) Uani d . P D 0.809(16) G 1
O O8D 0.3032(5) 0.7135(9) 0.4943(7) 0.081(4) Uani d . P D 0.809(16) G 1
C C20D 0.3125(5) 0.7359(11) 0.3912(9) 0.066(6) Uani d . P D 0.809(16) G 1
O O7D 0.2827(4) 0.7503(10) 0.3422(8) 0.083(6) Uani d . P D 0.809(16) G 1
C C21D 0.4010(6) 0.6534(10) 0.5845(10) 0.077(12) Uani d U P D 0.809(16) G 1
C C22D 0.4357(4) 0.6235(7) 0.6228(8) 0.060(9) Uani d U P D 0.809(16) G 1
H H22D 0.454356 0.621894 0.605543 0.072 Uiso calc U P R 0.809(16) G 1
C C23D 0.4449(4) 0.5950(7) 0.6865(9) 0.074(5) Uani d U P D 0.809(16) G 1
C C24D 0.4197(5) 0.5946(9) 0.7152(9) 0.079(5) Uani d U P D 0.809(16) G 1
H H24D 0.426139 0.574876 0.758503 0.095 Uiso calc U P R 0.809(16) G 1
C C25D 0.3822(5) 0.6266(10) 0.6747(10) 0.074(4) Uani d U P D 0.809(16) G 1
C C26D 0.3741(5) 0.6548(10) 0.6122(9) 0.070(4) Uani d U P D 0.809(16) G 1
H H26D 0.349644 0.675758 0.586947 0.084 Uiso calc U P R 0.809(16) G 1
C C27D 0.4840(5) 0.5647(11) 0.7253(10) 0.085(5) Uani d U P D 0.809(16) G 1
F F1D 0.5102(3) 0.6166(8) 0.7487(7) 0.107(5) Uani d U P D 0.809(16) G 1
F F2D 0.4955(5) 0.5206(12) 0.6889(9) 0.141(7) Uani d . P D 0.809(16) G 1
F F3D 0.4880(3) 0.5272(8) 0.7811(7) 0.091(4) Uani d . P D 0.809(16) G 1
C C28D 0.3559(5) 0.6278(12) 0.7045(10) 0.089(5) Uani d U P D 0.809(16) G 1
F F4D 0.3664(5) 0.5955(12) 0.7639(8) 0.115(7) Uani d . P D 0.809(16) G 1
F F5D 0.3208(4) 0.5992(11) 0.6630(6) 0.118(5) Uani d U P D 0.809(16) G 1
F F6D 0.3475(6) 0.6948(8) 0.7161(12) 0.127(6) Uani d . P D 0.809(16) G 1
C C1H 0.3629(15) 0.7412(18) 0.320(2) 0.052(8) Uiso d U P D 0.191(16) G 2
C C2H 0.3262(14) 0.7357(19) 0.265(2) 0.03(2) Uiso d . P D 0.191(16) G 2
H H2H 0.304623 0.725431 0.273646 0.034 Uiso calc U P R 0.191(16) G 2
C C3H 0.3213(12) 0.7446(17) 0.201(2) 0.05(3) Uiso d . P D 0.191(16) G 2
C C4H 0.3515(13) 0.7596(15) 0.185(2) 0.07(4) Uiso d . P D 0.191(16) G 2
C C5H 0.3877(14) 0.766(2) 0.236(2) 0.07(4) Uiso d . P D 0.191(16) G 2
H H5H 0.408874 0.775874 0.226665 0.083 Uiso calc U P R 0.191(16) G 2
C C6H 0.3932(15) 0.756(2) 0.303(2) 0.054(8) Uiso d U P D 0.191(16) G 2
H H6H 0.418352 0.76064 0.33848 0.064 Uiso calc U P R 0.191(16) G 2
O O1H 0.3434(15) 0.768(2) 0.119(2) 0.08(3) Uiso d . P D 0.191(16) G 2
C C7H 0.3748(16) 0.792(5) 0.104(3) 0.10(4) Uiso d . P D 0.191(16) G 2
H H7H1 0.393517 0.75244 0.112437 0.118 Uiso calc U P R 0.191(16) G 2
H H7H2 0.388034 0.833094 0.133316 0.118 Uiso calc U P R 0.191(16) G 2
C C8H 0.358(2) 0.814(4) 0.031(3) 0.07(2) Uiso d . P D 0.191(16) G 2
H H8H1 0.338657 0.778271 0.002362 0.086 Uiso calc U P R 0.191(16) G 2
H H8H2 0.37802 0.818325 0.01473 0.086 Uiso calc U P R 0.191(16) G 2
O O2H 0.338(2) 0.887(3) 0.026(2) 0.07(2) Uiso d . P D 0.191(16) G 2
C C9H 0.3176(13) 0.915(3) -0.042(2) 0.040(14) Uiso d . P D 0.191(16) G 2
H H9H1 0.33605 0.928625 -0.060326 0.048 Uiso calc U P R 0.191(16) G 2
H H9H2 0.300854 0.876342 -0.071208 0.048 Uiso calc U P R 0.191(16) G 2
C C10H 0.2956(11) 0.974(3) -0.042(3) 0.034(15) Uiso d . P D 0.191(16) G 2
H H10O 0.289022 1.002316 -0.08403 0.04 Uiso calc U P R 0.191(16) G 2
H H10P 0.310335 1.005388 -0.00351 0.04 Uiso calc U P R 0.191(16) G 2
O O3H 0.2593(10) 0.949(3) -0.039(2) 0.071(16) Uiso d . P D 0.191(16) G 2
C C11H 0.2276(12) 0.937(4) -0.103(2) 0.071(9) Uiso d U P D 0.191(16) G 2
H H11O 0.233058 0.896072 -0.126405 0.086 Uiso calc U P R 0.191(16) G 2
H H11P 0.22287 0.980466 -0.131781 0.086 Uiso calc U P R 0.191(16) G 2
C C12H 0.1943(11) 0.921(3) -0.090(2) 0.028(13) Uiso d . P D 0.191(16) G 2
H H12O 0.171059 0.920444 -0.133706 0.034 Uiso calc U P R 0.191(16) G 2
H H12P 0.191074 0.960445 -0.062613 0.034 Uiso calc U P R 0.191(16) G 2
O O4H 0.1979(17) 0.852(3) -0.056(3) 0.08(2) Uiso d . P D 0.191(16) G 2
C C13H 0.1714(15) 0.842(3) -0.027(3) 0.051(9) Uiso d U P D 0.191(16) G 2
H H13O 0.145175 0.843339 -0.064222 0.061 Uiso calc U P R 0.191(16) G 2
H H13P 0.173887 0.882908 0.002916 0.061 Uiso calc U P R 0.191(16) G 2
C C14H 0.1759(14) 0.774(3) 0.011(2) 0.04(2) Uiso d . P D 0.191(16) G 2
H H14O 0.153981 0.767287 0.02179 0.052 Uiso calc U P R 0.191(16) G 2
H H14P 0.177428 0.732704 -0.016239 0.052 Uiso calc U P R 0.191(16) G 2
O O5H 0.2107(12) 0.782(2) 0.070(2) 0.025(12) Uiso d . P D 0.191(16) G 2
C C15H 0.2189(15) 0.709(3) 0.097(3) 0.056(8) Uiso d U P D 0.191(16) G 2
H H15O 0.22263 0.676052 0.065141 0.067 Uiso calc U P R 0.191(16) G 2
H H15P 0.19751 0.690241 0.10629 0.067 Uiso calc U P R 0.191(16) G 2
C C16H 0.2552(11) 0.714(3) 0.162(2) 0.020(16) Uiso d . P D 0.191(16) G 2
H H16O 0.251136 0.748002 0.193028 0.025 Uiso calc U P R 0.191(16) G 2
H H16P 0.261637 0.666455 0.183751 0.025 Uiso calc U P R 0.191(16) G 2
O O6H 0.2860(12) 0.739(3) 0.148(2) 0.06(3) Uiso d . P D 0.191(16) G 2
N N1H 0.3700(15) 0.733(2) 0.388(2) 0.052(8) Uiso d U P D 0.191(16) G 2
H H1H 0.394447 0.731425 0.415579 0.063 Uiso calc U P R 0.191(16) G 2
C C17H 0.3475(13) 0.726(2) 0.417(2) 0.048(8) Uiso d U P D 0.191(16) G 2
N N2H 0.3915(13) 0.695(3) 0.531(2) 0.041(8) Uiso d U P D 0.191(16) G 2
H H2H1 0.410627 0.712968 0.523933 0.05 Uiso calc U P R 0.191(16) G 2
C C18H 0.3154(13) 0.7039(15) 0.470(2) 0.058(8) Uiso d U P D 0.191(16) G 2
C C19H 0.3553(12) 0.7053(19) 0.483(2) 0.04(3) Uiso d . P D 0.191(16) G 2
O O8H 0.2975(13) 0.691(2) 0.502(2) 0.032(13) Uiso d . P D 0.191(16) G 2
C C20H 0.3060(12) 0.7257(16) 0.3990(19) 0.02(2) Uiso d . P D 0.191(16) G 2
O O7H 0.2763(12) 0.738(2) 0.349(2) 0.023(12) Uiso d . P D 0.191(16) G 2
C C21H 0.3999(11) 0.657(2) 0.5895(18) 0.02(3) Uiso d . P D 0.191(16) G 2
C C22H 0.4328(14) 0.619(3) 0.617(3) 0.10(7) Uiso d . P D 0.191(16) G 2
H H22H 0.449532 0.619072 0.59568 0.126 Uiso calc U P R 0.191(16) G 2
C C23H 0.4431(12) 0.580(3) 0.677(3) 0.065(9) Uiso d U P D 0.191(16) G 2
C C24H 0.4193(13) 0.579(3) 0.709(3) 0.063(8) Uiso d U P D 0.191(16) G 2
H H24H 0.425984 0.552412 0.749029 0.076 Uiso calc U P R 0.191(16) G 2
C C25H 0.3837(14) 0.620(4) 0.679(3) 0.065(8) Uiso d U P D 0.191(16) G 2
C C26H 0.3745(15) 0.658(4) 0.620(3) 0.056(8) Uiso d U P D 0.191(16) G 2
H H26H 0.35128 0.684846 0.600708 0.067 Uiso calc U P R 0.191(16) G 2
C C27H 0.4805(10) 0.540(2) 0.703(2) 0.073(10) Uiso d U P D 0.191(16) G 2
F F1H 0.5114(8) 0.580(2) 0.714(2) 0.050(10) Uiso d . P D 0.191(16) G 2
F F2H 0.4802(14) 0.488(2) 0.660(2) 0.087(17) Uiso d . P D 0.191(16) G 2
F F3H 0.4880(14) 0.502(2) 0.760(2) 0.070(17) Uiso d . P D 0.191(16) G 2
C C28H 0.3586(13) 0.630(3) 0.711(2) 0.077(8) Uiso d U P D 0.191(16) G 2
F F4H 0.3575(19) 0.584(3) 0.756(3) 0.066(14) Uiso d U P D 0.191(16) G 2
F F5H 0.3210(12) 0.638(3) 0.663(2) 0.078(14) Uiso d U P D 0.191(16) G 2
F F6H 0.3625(18) 0.695(3) 0.740(3) 0.10(3) Uiso d . P D 0.191(16) G 2
N N1S 0.8174(6) 0.2867(11) 0.8400(10) 0.145(7) Uani d . . . 1.0 . .
C C1S 0.8331(8) 0.2337(13) 0.8639(12) 0.139(8) Uani d . . . 1.0 . .
C C2S 0.8538(8) 0.1671(14) 0.8955(14) 0.154(8) Uani d . . . 1.0 . .
O O1M1 0.6087(6) 0.8858(11) 0.9411(10) 0.120(6) Uiso d . P D 0.65 H 1
C C1M1 0.5653(8) 0.8606(15) 0.9056(14) 0.106(8) Uiso d . P D 0.65 H 1
O O1M2 0.5334(11) 0.8463(19) 0.8827(18) 0.097(10) Uiso d . P . 0.3 I 2
O O1M3 0.6426(14) 0.859(3) 1.013(3) 0.089(14) Uiso d . P . 0.2 J 3
O O1M4 0.6553(12) 0.833(2) 1.073(2) 0.109(11) Uiso d . P . 0.3 K 4
C C1T 0.4029(11) 0.890(2) 0.859(2) 0.116(11) Uiso d . P . 0.5 L 1
H H1T1 0.403692 0.868234 0.900412 0.173 Uiso calc U P R 0.5 L 1
H H1T2 0.417325 0.935226 0.870408 0.173 Uiso calc U P R 0.5 L 1
H H1T3 0.376292 0.899398 0.827773 0.173 Uiso calc U P R 0.5 L 1
C C2T 0.4214(11) 0.837(2) 0.8261(19) 0.109(10) Uiso d . P . 0.5 L 1
H H2T1 0.448057 0.82649 0.859022 0.131 Uiso calc U P R 0.5 L 1
H H2T2 0.407112 0.790739 0.816479 0.131 Uiso calc U P R 0.5 L 1
O O1T 0.4221(6) 0.8596(11) 0.7713(11) 0.091(6) Uiso d . P . 0.5 L 1
C C3T 0.4381(12) 0.806(2) 0.746(2) 0.107(11) Uiso d . P . 0.5 L 1
H H3T1 0.421557 0.762988 0.732775 0.129 Uiso calc U P R 0.5 L 1
H H3T2 0.463758 0.792105 0.780703 0.129 Uiso calc U P R 0.5 L 1
C C4T 0.4414(12) 0.842(2) 0.681(2) 0.117(12) Uiso d . P . 0.5 L 1
H H4T1 0.452584 0.80661 0.66164 0.176 Uiso calc U P R 0.5 L 1
H H4T2 0.415887 0.855579 0.647827 0.176 Uiso calc U P R 0.5 L 1
H H4T3 0.457861 0.884539 0.695497 0.176 Uiso calc U P R 0.5 L 1
O O1V 0.451(2) 0.815(4) 0.721(4) 0.056(18) Uiso d . P D 0.1 M 2
C C1V 0.448(4) 0.896(5) 0.699(7) 0.08(4) Uiso d . P D 0.1 M 2
O O1W1 0.6917(6) 0.3756(12) 0.7342(16) 0.115(7) Uani d . P . 0.601(13) A 1
O O1W2 0.7029(10) 0.3574(19) 0.7736(18) 0.098(11) Uiso d . P . 0.399(13) A 2
O O1Y1 0.4539(18) 1.216(3) 0.590(3) 0.089(18) Uiso d . P D 0.15 N 1
C C1Y1 0.474(3) 1.163(5) 0.651(4) 0.09(3) Uiso d . P D 0.15 N 1
O O1Y2 0.4653(19) 1.089(4) 0.728(4) 0.10(2) Uiso d . P D 0.2 O 2
C C1Y2 0.467(3) 1.047(6) 0.792(4) 0.10(3) Uiso d . P D 0.2 O 2
O O1Y3 0.4721(18) 1.118(4) 0.749(3) 0.075(18) Uiso d . P D 0.15 P 3
C C1Y3 0.479(4) 1.157(7) 0.817(5) 0.13(4) Uiso d . P D 0.15 P 3
O O1Y4 0.4750(18) 1.003(3) 0.831(3) 0.092(19) Uiso d . P D 0.2 Q 4
C C1Y4 0.475(3) 1.084(4) 0.810(5) 0.10(3) Uiso d . P D 0.2 Q 4
O O1Y5 0.4700(14) 1.069(3) 0.765(4) 0.051(12) Uiso d . P D 0.15 R 5
C C1Y5 0.465(4) 1.028(7) 0.824(5) 0.09(4) Uiso d . P D 0.15 R 5
O O1Z1 0.5823(16) 0.478(3) 0.366(3) 0.105(16) Uiso d . P . 0.2 S 1
C C1Z1 0.5852(17) 0.403(3) 0.370(3) 0.064(15) Uiso d . P . 0.2 S 1
O O1Z2 0.5828(14) 0.367(3) 0.418(3) 0.086(13) Uiso d . P . 0.2 T 2
C C1Z2 0.592(2) 0.297(4) 0.421(3) 0.072(17) Uiso d . P . 0.2 T 2
O O1Z3 0.5756(17) 0.333(3) 0.369(3) 0.087(18) Uiso d . P D 0.15 U 3
C C1Z3 0.615(2) 0.294(5) 0.410(5) 0.09(3) Uiso d . P D 0.15 U 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_3
_geom_angle
O1S1 S1S1 O3S1 . 109.6(6)
O1S1 S1S1 O4S1 . 110.4(5)
O3S1 S1S1 O4S1 . 110.0(5)
O1S1 S1S1 O2S1 . 110.5(5)
O3S1 S1S1 O2S1 . 108.6(6)
O4S1 S1S1 O2S1 . 107.6(5)
O10A Na1A O9A . 163.1(8)
O10A Na1A O4A . 92.1(9)
O9A Na1A O4A . 84.8(8)
O10A Na1A O3A . 82.0(8)
O9A Na1A O3A . 111.7(9)
O4A Na1A O3A . 66.4(6)
O10A Na1A O5A . 81.9(8)
O9A Na1A O5A . 81.5(8)
O4A Na1A O5A . 68.9(6)
O3A Na1A O5A . 131.6(8)
O10A Na1A O2A . 107.6(8)
O9A Na1A O2A . 87.9(8)
O4A Na1A O2A . 122.1(7)
O3A Na1A O2A . 63.5(7)
O5A Na1A O2A . 164.2(9)
O10A Na1A O6A . 85.0(7)
O9A Na1A O6A . 84.5(7)
O4A Na1A O6A . 131.1(6)
O3A Na1A O6A . 158.7(8)
O5A Na1A O6A . 62.3(5)
O2A Na1A O6A . 105.1(7)
C6A C1A N1A . 122.8(18)
C6A C1A C2A . 119.1(19)
N1A C1A C2A . 118.1(19)
C3A C2A C1A . 119.3(19)
C3A C2A H2A . 120.4
C1A C2A H2A . 120.4
C4A C3A O6A . 113.8(16)
C4A C3A C2A . 120.9(16)
O6A C3A C2A . 125.3(17)
C3A C4A C5A . 118.8(16)
C3A C4A O1A . 119.9(16)
C5A C4A O1A . 121.1(19)
C6A C5A C4A . 121.3(18)
C6A C5A H5A . 119.3
C4A C5A H5A . 119.3
C1A C6A C5A . 120.7(18)
C1A C6A H6A . 119.7
C5A C6A H6A . 119.7
C4A O1A C7A . 125.8(18)
C8A C7A O1A . 119.(2)
C8A C7A H7A1 . 107.5
O1A C7A H7A1 . 107.5
C8A C7A H7A2 . 107.5
O1A C7A H7A2 . 107.5
H7A1 C7A H7A2 . 107.0
C7A C8A O2A . 115.(3)
C7A C8A H8A1 . 108.6
O2A C8A H8A1 . 108.6
C7A C8A H8A2 . 108.6
O2A C8A H8A2 . 108.6
H8A1 C8A H8A2 . 107.6
C9A O2A C8A . 110.(2)
C9A O2A Na1A . 105.6(15)
C8A O2A Na1A . 124.9(17)
O2A C9A C10A . 105.(2)
O2A C9A H9A1 . 110.8
C10A C9A H9A1 . 110.8
O2A C9A H9A2 . 110.8
C10A C9A H9A2 . 110.8
H9A1 C9A H9A2 . 108.9
O3A C10A C9A . 110.5(17)
O3A C10A H10A . 109.6
C9A C10A H10A . 109.6
O3A C10A H10B . 109.5
C9A C10A H10B . 109.6
H10A C10A H10B . 108.1
C10A O3A C11A . 111.3(17)
C10A O3A Na1A . 118.3(18)
C11A O3A Na1A . 114.3(13)
O3A C11A C12A . 106.9(18)
O3A C11A H11A . 110.3
C12A C11A H11A . 110.3
O3A C11A H11B . 110.3
C12A C11A H11B . 110.3
H11A C11A H11B . 108.6
O4A C12A C11A . 111.(2)
O4A C12A H12A . 109.5
C11A C12A H12A . 109.5
O4A C12A H12B . 109.6
C11A C12A H12B . 109.6
H12A C12A H12B . 108.1
C13A O4A C12A . 116.(2)
C13A O4A Na1A . 110.9(12)
C12A O4A Na1A . 111.0(13)
O4A C13A C14A . 112.3(17)
O4A C13A H13A . 109.1
C14A C13A H13A . 109.1
O4A C13A H13B . 109.1
C14A C13A H13B . 109.1
H13A C13A H13B . 107.9
O5A C14A C13A . 108.3(18)
O5A C14A H14A . 110.0
C13A C14A H14A . 110.0
O5A C14A H14B . 110.0
C13A C14A H14B . 110.0
H14A C14A H14B . 108.4
C15A O5A C14A . 111.(2)
C15A O5A Na1A . 113.3(17)
C14A O5A Na1A . 106.5(12)
O5A C15A C16A . 106.(2)
O5A C15A H15A . 110.5
C16A C15A H15A . 110.5
O5A C15A H15B . 110.5
C16A C15A H15B . 110.5
H15A C15A H15B . 108.7
O6A C16A C15A . 109.(2)
O6A C16A H16A . 109.9
C15A C16A H16A . 109.9
O6A C16A H16B . 110.0
C15A C16A H16B . 109.9
H16A C16A H16B . 108.3
C3A O6A C16A . 111.8(17)
C3A O6A Na1A . 121.9(14)
C16A O6A Na1A . 109.6(14)
C17A N1A C1A . 131.1(15)
C17A N1A H1A . 114.4
C1A N1A H1A . 114.4
N1A C17A C18A . 131.5(14)
N1A C17A C20A . 136.1(18)
C18A C17A C20A . 92.4(17)
N1A C17A C19A . 175.7(14)
C18A C17A C19A . 44.2(10)
C20A C17A C19A . 48.2(12)
C18A N2A C21A . 123.9(16)
C18A N2A H2A1 . 118.0
C21A N2A H2A1 . 118.0
N2A C18A C17A . 126.9(17)
N2A C18A C19A . 141.(2)
C17A C18A C19A . 91.9(16)
O8A C19A C18A . 135.(2)
O8A C19A C20A . 134.4(18)
C18A C19A C20A . 90.4(16)
O8A C19A C17A . 179.(2)
C18A C19A C17A . 43.9(11)
C20A C19A C17A . 46.5(9)
O7A C20A C17A . 143.(2)
O7A C20A C19A . 131.4(19)
C17A C20A C19A . 85.3(14)
C26A C21A C22A . 116.7(17)
C26A C21A N2A . 122.1(17)
C22A C21A N2A . 121.2(16)
C23A C22A C21A . 122.9(16)
C23A C22A H22A . 118.5
C21A C22A H22A . 118.5
C22A C23A C24A . 118.9(17)
C22A C23A C27A . 120.1(16)
C24A C23A C27A . 120.9(17)
C23A C24A C25A . 119.6(18)
C23A C24A H24A . 120.2
C25A C24A H24A . 120.2
C26A C25A C24A . 120.0(16)
C26A C25A C28A . 119.3(16)
C24A C25A C28A . 120.6(17)
C25A C26A C21A . 121.9(18)
C25A C26A H26A . 119.1
C21A C26A H26A . 119.1
F1A C27A F2A . 99.5(17)
F1A C27A F3A . 105.3(19)
F2A C27A F3A . 105.7(18)
F1A C27A C23A . 116.9(16)
F2A C27A C23A . 112.6(18)
F3A C27A C23A . 115.0(18)
F5A C28A F6A . 109.8(18)
F5A C28A F4A . 106.3(19)
F6A C28A F4A . 96.2(18)
F5A C28A C25A . 113.9(16)
F6A C28A C25A . 115.5(18)
F4A C28A C25A . 113.5(16)
F2I C27I F3I . 114.(3)
F2I C27I F1I . 95.(2)
F3I C27I F1I . 95.(3)
O10E Na1E O9E . 164.4(11)
O10E Na1E O4E . 92.3(11)
O9E Na1E O4E . 87.2(11)
O10E Na1E O3E . 84.1(10)
O9E Na1E O3E . 109.7(11)
O4E Na1E O3E . 65.6(7)
O10E Na1E O5E . 83.8(10)
O9E Na1E O5E . 81.7(10)
O4E Na1E O5E . 67.6(7)
O3E Na1E O5E . 130.9(8)
O10E Na1E O2E . 104.6(10)
O9E Na1E O2E . 88.7(11)
O4E Na1E O2E . 122.1(9)
O3E Na1E O2E . 61.9(8)
O5E Na1E O2E . 166.1(10)
O10E Na1E O6E . 85.5(9)
O9E Na1E O6E . 82.8(10)
O4E Na1E O6E . 129.0(8)
O3E Na1E O6E . 162.5(9)
O5E Na1E O6E . 61.5(6)
O2E Na1E O6E . 107.5(9)
C6E C1E N1E . 126.(3)
C6E C1E C2E . 117.(2)
N1E C1E C2E . 117.(2)
C3E C2E C1E . 121.(2)
C3E C2E H2E . 119.5
C1E C2E H2E . 119.5
C4E C3E O6E . 109.(2)
C4E C3E C2E . 121.(2)
O6E C3E C2E . 129.(2)
C3E C4E C5E . 117.(3)
C3E C4E O1E . 118.(3)
C5E C4E O1E . 124.(3)
C6E C5E C4E . 123.(3)
C6E C5E H5E . 118.6
C4E C5E H5E . 118.6
C1E C6E C5E . 121.(3)
C1E C6E H6E . 119.5
C5E C6E H6E . 119.5
C4E O1E C7E . 124.(3)
C8E C7E O1E . 129.(3)
C8E C7E H7E1 . 104.9
O1E C7E H7E1 . 104.9
C8E C7E H7E2 . 104.9
O1E C7E H7E2 . 104.9
H7E1 C7E H7E2 . 105.8
C7E C8E O2E . 118.(4)
C7E C8E H8E1 . 107.8
O2E C8E H8E1 . 107.8
C7E C8E H8E2 . 107.8
O2E C8E H8E2 . 107.8
H8E1 C8E H8E2 . 107.1
C9E O2E C8E . 118.(3)
C9E O2E Na1E . 110.(2)
C8E O2E Na1E . 121.(2)
O2E C9E C10E . 102.(2)
O2E C9E H9E1 . 111.4
C10E C9E H9E1 . 111.4
O2E C9E H9E2 . 111.4
C10E C9E H9E2 . 111.4
H9E1 C9E H9E2 . 109.3
O3E C10E C9E . 110.(2)
O3E C10E H10I . 109.6
C9E C10E H10I . 109.6
O3E C10E H10J . 109.6
C9E C10E H10J . 109.6
H10I C10E H10J . 108.1
C10E O3E C11E . 108.(2)
C10E O3E Na1E . 119.7(19)
C11E O3E Na1E . 114.0(16)
O3E C11E C12E . 105.(2)
O3E C11E H11I . 110.7
C12E C11E H11I . 110.7
O3E C11E H11J . 110.7
C12E C11E H11J . 110.7
H11I C11E H11J . 108.8
O4E C12E C11E . 109.(3)
O4E C12E H12I . 109.9
C11E C12E H12I . 109.9
O4E C12E H12J . 109.9
C11E C12E H12J . 109.9
H12I C12E H12J . 108.3
C12E O4E C13E . 111.(3)
C12E O4E Na1E . 112.2(18)
C13E O4E Na1E . 109.0(18)
O4E C13E C14E . 106.(3)
O4E C13E H13I . 110.4
C14E C13E H13I . 110.4
O4E C13E H13J . 110.4
C14E C13E H13J . 110.5
H13I C13E H13J . 108.6
O5E C14E C13E . 107.(3)
O5E C14E H14I . 110.4
C13E C14E H14I . 110.4
O5E C14E H14J . 110.4
C13E C14E H14J . 110.4
H14I C14E H14J . 108.6
C14E O5E C15E . 114.(2)
C14E O5E Na1E . 109.(2)
C15E O5E Na1E . 114.1(16)
O5E C15E C16E . 105.(2)
O5E C15E H15I . 110.7
C16E C15E H15I . 110.7
O5E C15E H15J . 110.7
C16E C15E H15J . 110.7
H15I C15E H15J . 108.8
O6E C16E C15E . 111.(2)
O6E C16E H16I . 109.5
C15E C16E H16I . 109.5
O6E C16E H16J . 109.5
C15E C16E H16J . 109.5
H16I C16E H16J . 108.1
C16E O6E C3E . 113.(2)
C16E O6E Na1E . 110.9(13)
C3E O6E Na1E . 124.9(18)
C17E N1E C1E . 138.(3)
C17E N1E H1E . 111.1
C1E N1E H1E . 111.0
N1E C17E C18E . 134.(3)
N1E C17E C20E . 136.(3)
C18E C17E C20E . 90.(2)
C18E N2E C21E . 124.(2)
C18E N2E H2E1 . 118.0
C21E N2E H2E1 . 118.0
N2E C18E C17E . 127.(3)
N2E C18E C19E . 139.(3)
C17E C18E C19E . 94.(2)
O8E C19E C18E . 140.(3)
O8E C19E C20E . 131.(3)
C18E C19E C20E . 90.(2)
O7E C20E C17E . 136.(3)
O7E C20E C19E . 137.(3)
C17E C20E C19E . 86.8(19)
C26E C21E C22E . 115.(3)
C26E C21E N2E . 125.(3)
C22E C21E N2E . 119.(2)
C23E C22E C21E . 119.(3)
C23E C22E H22E . 120.7
C21E C22E H22E . 120.7
C22E C23E C24E . 125.(3)
C22E C23E C27E . 122.(3)
C24E C23E C27E . 114.(3)
C23E C24E C25E . 119.(3)
C23E C24E H24E . 120.5
C25E C24E H24E . 120.5
C26E C25E C24E . 115.(3)
C26E C25E C28E . 127.(3)
C24E C25E C28E . 118.(3)
C25E C26E C21E . 127.(3)
C25E C26E H26E . 116.4
C21E C26E H26E . 116.4
F2E C27E F3E . 107.(2)
F2E C27E F1E . 105.6(19)
F3E C27E F1E . 104.(2)
F2E C27E C23E . 117.(2)
F3E C27E C23E . 113.(2)
F1E C27E C23E . 109.(2)
F5E C28E F6E . 101.(3)
F5E C28E F4E . 105.(3)
F6E C28E F4E . 109.(2)
F5E C28E C25E . 112.(3)
F6E C28E C25E . 119.(2)
F4E C28E C25E . 109.(2)
C6B C1B N1B . 120.8(11)
C6B C1B C2B . 118.2(12)
N1B C1B C2B . 120.7(12)
C1B C2B C3B . 118.1(13)
C1B C2B H2B . 120.9
C3B C2B H2B . 120.9
C4B C3B O6B . 116.4(13)
C4B C3B C2B . 121.8(12)
O6B C3B C2B . 121.7(14)
C3B C4B C5B . 120.1(12)
C3B C4B O1B . 116.1(12)
C5B C4B O1B . 123.4(13)
C4B C5B C6B . 119.9(14)
C4B C5B H5B . 120.1
C6B C5B H5B . 120.1
C1B C6B C5B . 121.9(15)
C1B C6B H6B . 119.0
C5B C6B H6B . 119.0
C4B O1B C7B . 117.6(12)
O1B C7B C8B . 109.3(13)
O1B C7B H7B1 . 109.8
C8B C7B H7B1 . 109.8
O1B C7B H7B2 . 109.8
C8B C7B H7B2 . 109.8
H7B1 C7B H7B2 . 108.3
O2B C8B C7B . 104.6(18)
O2B C8B H8B1 . 110.8
C7B C8B H8B1 . 110.8
O2B C8B H8B2 . 110.8
C7B C8B H8B2 . 110.8
H8B1 C8B H8B2 . 108.9
C8B O2B C9B . 121.6(18)
O2B C9B C10B . 102.4(16)
O2B C9B H9B1 . 111.3
C10B C9B H9B1 . 111.3
O2B C9B H9B2 . 111.3
C10B C9B H9B2 . 111.3
H9B1 C9B H9B2 . 109.2
O3B C10B C9B . 104.8(17)
O3B C10B H10C . 110.8
C9B C10B H10C . 110.8
O3B C10B H10D . 110.8
C9B C10B H10D . 110.8
H10C C10B H10D . 108.9
C11B O3B C10B . 110.7(15)
O3B C11B C12B . 112.3(17)
O3B C11B H11C . 109.1
C12B C11B H11C . 109.1
O3B C11B H11D . 109.1
C12B C11B H11D . 109.1
H11C C11B H11D . 107.9
O4B C12B C11B . 108.5(15)
O4B C12B H12C . 110.0
C11B C12B H12C . 110.0
O4B C12B H12D . 110.0
C11B C12B H12D . 110.0
H12C C12B H12D . 108.4
C13B O4B C12B . 114.9(15)
O4B C13B C14B . 108.9(17)
O4B C13B H13C . 109.9
C14B C13B H13C . 109.9
O4B C13B H13D . 109.9
C14B C13B H13D . 109.9
H13C C13B H13D . 108.3
O5B C14B C13B . 107.2(18)
O5B C14B H14C . 110.3
C13B C14B H14C . 110.3
O5B C14B H14D . 110.3
C13B C14B H14D . 110.3
H14C C14B H14D . 108.5
C14B O5B C15B . 111.2(15)
O5B C15B C16B . 108.5(19)
O5B C15B H15C . 110.0
C16B C15B H15C . 110.0
O5B C15B H15D . 110.0
C16B C15B H15D . 110.0
H15C C15B H15D . 108.4
O6B C16B C15B . 107.0(12)
O6B C16B H16C . 110.3
C15B C16B H16C . 110.3
O6B C16B H16D . 110.3
C15B C16B H16D . 110.3
H16C C16B H16D . 108.6
C3B O6B C16B . 116.3(13)
C17B N1B C1B . 130.2(11)
C17B N1B H1B . 114.9
C1B N1B H1B . 114.9
N1B C17B C18B . 129.6(10)
N1B C17B C20B . 138.9(11)
C18B C17B C20B . 91.5(10)
C21B N2B C18B . 127.8(11)
C21B N2B H2B1 . 116.1
C18B N2B H2B1 . 116.1
C17B C18B N2B . 127.6(12)
C17B C18B C19B . 93.8(10)
N2B C18B C19B . 138.6(12)
C17B C18B C20B . 46.4(7)
N2B C18B C20B . 174.0(11)
C19B C18B C20B . 47.4(7)
O8B C19B C18B . 139.2(14)
O8B C19B C20B . 133.2(13)
C18B C19B C20B . 87.6(10)
O7B C20B C17B . 137.7(14)
O7B C20B C19B . 135.2(14)
C17B C20B C19B . 87.1(9)
O7B C20B C18B . 179.8(18)
C17B C20B C18B . 42.1(6)
C19B C20B C18B . 45.0(7)
N2B C21B C26B . 123.2(13)
N2B C21B C22B . 117.9(12)
C26B C21B C22B . 118.9(13)
C23B C22B C21B . 120.4(14)
C23B C22B H22B . 119.8
C21B C22B H22B . 119.8
C22B C23B C24B . 122.8(13)
C22B C23B C27B . 118.1(12)
C24B C23B C27B . 119.1(12)
C25B C24B C23B . 116.7(14)
C25B C24B H24B . 121.7
C23B C24B H24B . 121.7
C24B C25B C26B . 122.4(13)
C24B C25B C28B . 121.2(13)
C26B C25B C28B . 116.4(12)
C21B C26B C25B . 118.8(13)
C21B C26B H26B . 120.6
C25B C26B H26B . 120.6
F5B C28B F4B . 104.8(16)
F5B C28B F6B . 106.2(13)
F4B C28B F6B . 107.1(12)
F5B C28B C25B . 109.6(13)
F4B C28B C25B . 114.0(14)
F6B C28B C25B . 114.3(13)
F2B C27B F3B . 108.5(14)
F2B C27B F1B . 110.5(15)
F3B C27B F1B . 99.0(12)
F2B C27B C23B . 117.5(12)
F3B C27B C23B . 111.3(12)
F1B C27B C23B . 108.6(11)
F2J C27J F1J . 104.(2)
F2J C27J F3J . 109.1(19)
F1J C27J F3J . 97.(2)
C6F C1F N1F . 120.(3)
C6F C1F C2F . 117.(3)
N1F C1F C2F . 122.(3)
C1F C2F C3F . 120.(3)
C1F C2F H2F . 120.0
C3F C2F H2F . 120.0
C4F C3F O6F . 120.(3)
C4F C3F C2F . 120.(3)
O6F C3F C2F . 120.(3)
C3F C4F C5F . 120.(3)
C3F C4F O1F . 116.(3)
C5F C4F O1F . 122.(3)
C4F C5F C6F . 121.(3)
C4F C5F H5F . 119.6
C6F C5F H5F . 119.6
C1F C6F C5F . 122.(3)
C1F C6F H6F . 119.0
C5F C6F H6F . 119.0
C4F O1F C7F . 119.(4)
O1F C7F C8F . 113.(4)
O1F C7F H7F1 . 109.0
C8F C7F H7F1 . 109.0
O1F C7F H7F2 . 109.0
C8F C7F H7F2 . 109.0
H7F1 C7F H7F2 . 107.8
O2F C8F C7F . 105.(4)
O2F C8F H8F1 . 110.6
C7F C8F H8F1 . 110.6
O2F C8F H8F2 . 110.7
C7F C8F H8F2 . 110.7
H8F1 C8F H8F2 . 108.8
C8F O2F C9F . 147.(5)
O2F C9F C10F . 109.(4)
O2F C9F H9F1 . 109.9
C10F C9F H9F1 . 109.9
O2F C9F H9F2 . 109.9
C10F C9F H9F2 . 109.9
H9F1 C9F H9F2 . 108.3
C9F C10F O3F . 98.(4)
C9F C10F H10K . 112.2
O3F C10F H10K . 112.1
C9F C10F H10L . 112.1
O3F C10F H10L . 112.1
H10K C10F H10L . 109.8
C11F O3F C10F . 112.(4)
O3F C11F C12F . 112.(4)
O3F C11F H11K . 109.2
C12F C11F H11K . 109.2
O3F C11F H11L . 109.3
C12F C11F H11L . 109.2
H11K C11F H11L . 107.9
O4F C12F C11F . 108.(4)
O4F C12F H12K . 110.1
C11F C12F H12K . 110.1
O4F C12F H12L . 110.1
C11F C12F H12L . 110.1
H12K C12F H12L . 108.4
C13F O4F C12F . 113.(3)
O4F C13F C14F . 111.(3)
O4F C13F H13K . 109.3
C14F C13F H13K . 109.4
O4F C13F H13L . 109.4
C14F C13F H13L . 109.4
H13K C13F H13L . 108.0
O5F C14F C13F . 114.(4)
O5F C14F H14K . 108.7
C13F C14F H14K . 108.7
O5F C14F H14L . 108.7
C13F C14F H14L . 108.7
H14K C14F H14L . 107.6
C14F O5F C15F . 108.(3)
O5F C15F C16F . 106.(4)
O5F C15F H15K . 110.6
C16F C15F H15K . 110.6
O5F C15F H15L . 110.6
C16F C15F H15L . 110.6
H15K C15F H15L . 108.8
O6F C16F C15F . 111.(3)
O6F C16F H16K . 109.4
C15F C16F H16K . 109.4
O6F C16F H16L . 109.4
C15F C16F H16L . 109.4
H16K C16F H16L . 108.0
C3F O6F C16F . 119.(3)
C17F N1F C1F . 130.(3)
C17F N1F H1F . 114.8
C1F N1F H1F . 114.8
N1F C17F C18F . 132.(3)
N1F C17F C20F . 137.(3)
C18F C17F C20F . 91.5(16)
N1F C17F C19F . 176.(3)
C18F C17F C19F . 44.6(11)
C20F C17F C19F . 46.9(11)
C21F N2F C18F . 129.(3)
C21F N2F H2F1 . 115.5
C18F N2F H2F1 . 115.5
C17F C18F N2F . 129.(3)
C17F C18F C19F . 93.8(16)
N2F C18F C19F . 138.(3)
C17F C18F C20F . 46.5(11)
N2F C18F C20F . 175.(3)
C19F C18F C20F . 47.2(11)
O8F C19F C18F . 139.(3)
O8F C19F C20F . 134.(3)
C18F C19F C20F . 87.8(15)
O8F C19F C17F . 180.(5)
C18F C19F C17F . 41.7(11)
C20F C19F C17F . 46.2(11)
O7F C20F C17F . 138.(4)
O7F C20F C19F . 136.(4)
C17F C20F C19F . 86.9(15)
O7F C20F C18F . 180.(4)
C17F C20F C18F . 42.0(11)
C19F C20F C18F . 44.9(10)
N2F C21F C26F . 125.(3)
N2F C21F C22F . 118.(3)
C26F C21F C22F . 116.(3)
C23F C22F C21F . 123.(3)
C23F C22F H22F . 118.4
C21F C22F H22F . 118.4
C22F C23F C24F . 123.(3)
C22F C23F C27F . 121.(4)
C24F C23F C27F . 116.(4)
C23F C24F C25F . 114.(3)
C23F C24F H24F . 122.8
C25F C24F H24F . 122.8
C24F C25F C26F . 125.(4)
C24F C25F C28F . 125.(4)
C26F C25F C28F . 110.(4)
C21F C26F C25F . 119.(3)
C21F C26F H26F . 120.5
C25F C26F H26F . 120.5
F2F C27F F3F . 102.(2)
F2F C27F F1F . 108.(3)
F3F C27F F1F . 109.(3)
F2F C27F C23F . 115.(3)
F3F C27F C23F . 97.(3)
F1F C27F C23F . 123.(3)
F4F C28F F5F . 107.(2)
F4F C28F F6F . 109.(2)
F5F C28F F6F . 102.(2)
F4F C28F C25F . 110.(3)
F5F C28F C25F . 110.(2)
F6F C28F C25F . 118.(4)
O9C Na1C O4C . 87.5(6)
O9C Na1C O5C . 90.2(6)
O4C Na1C O5C . 67.1(6)
O9C Na1C O2C . 96.9(7)
O4C Na1C O2C . 104.3(6)
O5C Na1C O2C . 168.7(6)
O9C Na1C O6C . 98.5(6)
O4C Na1C O6C . 130.0(6)
O5C Na1C O6C . 63.3(4)
O2C Na1C O6C . 123.9(4)
O9C Na1C O1C . 98.0(7)
O4C Na1C O1C . 169.6(6)
O5C Na1C O1C . 121.4(5)
O2C Na1C O1C . 66.4(4)
O6C Na1C O1C . 58.1(4)
O9C Na1C N1ZC . 167.4(7)
O4C Na1C N1ZC . 88.6(8)
O5C Na1C N1ZC . 77.3(7)
O2C Na1C N1ZC . 95.7(6)
O6C Na1C N1ZC . 75.1(7)
O1C Na1C N1ZC . 87.8(8)
C6C C1C N1C . 121.1(18)
C6C C1C C2C . 117.(3)
N1C C1C C2C . 121.6(17)
C3C C2C C1C . 121.1(19)
C3C C2C H2C . 119.5
C1C C2C H2C . 119.5
C2C C3C C4C . 122.0(18)
C2C C3C O6C . 124.3(17)
C4C C3C O6C . 114.(3)
O1C C4C C3C . 116.1(18)
O1C C4C C5C . 128.6(19)
C3C C4C C5C . 115.(2)
C6C C5C C4C . 122.(2)
C6C C5C H5C . 119.1
C4C C5C H5C . 119.1
C5C C6C C1C . 121.7(18)
C5C C6C H6C . 119.1
C1C C6C H6C . 119.1
C4C O1C C7C . 117.7(14)
C4C O1C Na1C . 115.1(12)
C7C O1C Na1C . 113.2(10)
O1C C7C C8C . 108.8(14)
O1C C7C H7C1 . 109.9
C8C C7C H7C1 . 109.9
O1C C7C H7C2 . 109.9
C8C C7C H7C2 . 109.9
H7C1 C7C H7C2 . 108.3
C7C C8C O2C . 108.(2)
C7C C8C H8C1 . 110.0
O2C C8C H8C1 . 110.0
C7C C8C H8C2 . 110.0
O2C C8C H8C2 . 110.0
H8C1 C8C H8C2 . 108.4
C9C O2C C8C . 120.7(17)
C9C O2C Na1C . 113.5(14)
C8C O2C Na1C . 104.2(8)
O2C C9C C10C . 116.0(18)
O2C C9C H9C1 . 108.3
C10C C9C H9C1 . 108.3
O2C C9C H9C2 . 108.3
C10C C9C H9C2 . 108.3
H9C1 C9C H9C2 . 107.4
O3C C10C C9C . 111.(2)
O3C C10C H10E . 109.4
C9C C10C H10E . 109.4
O3C C10C H10F . 109.4
C9C C10C H10F . 109.4
H10E C10C H10F . 108.0
C11C O3C C10C . 115.9(16)
C12C C11C O3C . 112.(2)
C12C C11C H11E . 109.3
O3C C11C H11E . 109.3
C12C C11C H11F . 109.3
O3C C11C H11F . 109.3
H11E C11C H11F . 108.0
C11C C12C O4C . 113.(2)
C11C C12C H12E . 109.0
O4C C12C H12E . 109.0
C11C C12C H12F . 109.0
O4C C12C H12F . 109.0
H12E C12C H12F . 107.8
C12C O4C C13C . 114.0(16)
C12C O4C Na1C . 127.4(14)
C13C O4C Na1C . 114.8(12)
C14C C13C O4C . 109.3(16)
C14C C13C H13E . 109.8
O4C C13C H13E . 109.8
C14C C13C H13F . 109.8
O4C C13C H13F . 109.8
H13E C13C H13F . 108.3
C13C C14C O5C . 108.9(15)
C13C C14C H14E . 109.9
O5C C14C H14E . 109.9
C13C C14C H14F . 109.9
O5C C14C H14F . 109.9
H14E C14C H14F . 108.3
C15C O5C C14C . 112.5(14)
C15C O5C Na1C . 109.5(11)
C14C O5C Na1C . 105.2(15)
O5C C15C C16C . 105.0(15)
O5C C15C H15E . 110.7
C16C C15C H15E . 110.7
O5C C15C H15F . 110.7
C16C C15C H15F . 110.7
H15E C15C H15F . 108.8
O6C C16C C15C . 106.(2)
O6C C16C H16E . 110.5
C15C C16C H16E . 110.5
O6C C16C H16F . 110.5
C15C C16C H16F . 110.5
H16E C16C H16F . 108.7
C3C O6C C16C . 116.3(18)
C3C O6C Na1C . 117.4(12)
C16C O6C Na1C . 116.9(11)
C17C N1C C1C . 131.5(14)
C17C N1C H1C . 114.3
C1C N1C H1C . 114.3
C18C C17C N1C . 131.3(15)
C18C C17C C20C . 90.1(11)
N1C C17C C20C . 138.6(17)
C18C C17C C19C . 47.0(8)
N1C C17C C19C . 178.3(16)
C20C C17C C19C . 43.1(6)
C18C N2C C21C . 129.1(17)
C18C N2C H2C1 . 115.4
C21C N2C H2C1 . 115.4
C17C C18C N2C . 129.9(18)
C17C C18C C19C . 91.8(9)
N2C C18C C19C . 138.(2)
C17C C18C C20C . 48.4(7)
N2C C18C C20C . 178.3(19)
C19C C18C C20C . 43.5(6)
O8C C19C C20C . 133.4(15)
O8C C19C C18C . 137.5(15)
C20C C19C C18C . 89.1(10)
O8C C19C C17C . 178.7(14)
C20C C19C C17C . 47.9(7)
C18C C19C C17C . 41.2(10)
O7C C20C C19C . 138.4(17)
O7C C20C C17C . 132.6(17)
C19C C20C C17C . 89.0(9)
O7C C20C C18C . 174.2(17)
C19C C20C C18C . 47.5(8)
C17C C20C C18C . 41.5(10)
C26C C21C C22C . 118.1(13)
C26C C21C N2C . 122.7(13)
C22C C21C N2C . 119.1(13)
C23C C22C C21C . 119.8(11)
C23C C22C H22C . 120.1
C21C C22C H22C . 120.1
C22C C23C C24C . 122.6(11)
C22C C23C C27C . 119.2(14)
C24C C23C C27C . 118.2(15)
C23C C24C C25C . 117.3(12)
C23C C24C H24C . 121.4
C25C C24C H24C . 121.4
C26C C25C C24C . 120.7(11)
C26C C25C C28C . 118.5(13)
C24C C25C C28C . 120.8(14)
C25C C26C C21C . 121.5(11)
C25C C26C H26C . 119.2
C21C C26C H26C . 119.2
F2C C27C F3C . 108.(2)
F2C C27C F1C . 114.(2)
F3C C27C F1C . 107.(2)
F2C C27C C23C . 110.6(15)
F3C C27C C23C . 107.5(15)
F1C C27C C23C . 109.8(19)
F6C C28C F5C . 105.7(15)
F6C C28C F4C . 103.5(14)
F5C C28C F4C . 103.6(14)
F6C C28C C25C . 115.3(16)
F5C C28C C25C . 114.0(15)
F4C C28C C25C . 113.5(15)
C28C F6C O1Y1 2_574 79.(2)
C1ZC N1ZC Na1C . 134.(2)
N1ZC C1ZC C2ZC . 171.(3)
O9G Na1G O4G . 91.5(10)
O9G Na1G O5G . 91.5(11)
O4G Na1G O5G . 67.8(9)
O9G Na1G O2G . 100.2(12)
O4G Na1G O2G . 104.4(11)
O5G Na1G O2G . 166.2(13)
O9G Na1G O6G . 99.8(11)
O4G Na1G O6G . 130.8(10)
O5G Na1G O6G . 64.1(8)
O2G Na1G O6G . 120.1(9)
O9G Na1G O1G . 98.9(11)
O4G Na1G O1G . 165.8(11)
O5G Na1G O1G . 121.2(9)
O2G Na1G O1G . 64.3(9)
O6G Na1G O1G . 57.1(7)
C6G C1G N1G . 118.(3)
C6G C1G C2G . 117.(3)
N1G C1G C2G . 121.(3)
C3G C2G C1G . 120.(3)
C3G C2G H2G . 119.9
C1G C2G H2G . 119.9
C2G C3G C4G . 121.(3)
C2G C3G O6G . 124.(3)
C4G C3G O6G . 115.(3)
O1G C4G C3G . 113.(2)
O1G C4G C5G . 129.(3)
C3G C4G C5G . 117.(3)
C6G C5G C4G . 120.(3)
C6G C5G H5G . 120.2
C4G C5G H5G . 120.2
C5G C6G C1G . 123.(3)
C5G C6G H6G . 118.6
C1G C6G H6G . 118.6
C4G O1G C7G . 115.(2)
C4G O1G Na1G . 114.(2)
C7G O1G Na1G . 115.1(17)
O1G C7G C8G . 107.(3)
O1G C7G H7G1 . 110.2
C8G C7G H7G1 . 110.2
O1G C7G H7G2 . 110.2
C8G C7G H7G2 . 110.2
H7G1 C7G H7G2 . 108.5
C7G C8G O2G . 107.(3)
C7G C8G H8G1 . 110.3
O2G C8G H8G1 . 110.3
C7G C8G H8G2 . 110.3
O2G C8G H8G2 . 110.3
H8G1 C8G H8G2 . 108.6
C9G O2G C8G . 121.(3)
C9G O2G Na1G . 112.(2)
C8G O2G Na1G . 104.(2)
O2G C9G C10G . 111.(3)
O2G C9G H9G1 . 109.4
C10G C9G H9G1 . 109.4
O2G C9G H9G2 . 109.4
C10G C9G H9G2 . 109.4
H9G1 C9G H9G2 . 108.0
O3G C10G C9G . 108.(3)
O3G C10G H10M . 110.1
C9G C10G H10M . 110.1
O3G C10G H10N . 110.1
C9G C10G H10N . 110.1
H10M C10G H10N . 108.4
C10G O3G C11G . 116.(2)
C12G C11G O3G . 111.(2)
C12G C11G H11M . 109.5
O3G C11G H11M . 109.5
C12G C11G H11N . 109.6
O3G C11G H11N . 109.6
H11M C11G H11N . 108.1
C11G C12G O4G . 112.(3)
C11G C12G H12M . 109.3
O4G C12G H12M . 109.3
C11G C12G H12N . 109.3
O4G C12G H12N . 109.3
H12M C12G H12N . 107.9
C12G O4G C13G . 107.(3)
C12G O4G Na1G . 116.(2)
C13G O4G Na1G . 112.4(18)
C14G C13G O4G . 112.(3)
C14G C13G H13M . 109.2
O4G C13G H13M . 109.2
C14G C13G H13N . 109.2
O4G C13G H13N . 109.2
H13M C13G H13N . 107.9
C13G C14G O5G . 110.(3)
C13G C14G H14M . 109.6
O5G C14G H14M . 109.6
C13G C14G H14N . 109.6
O5G C14G H14N . 109.6
H14M C14G H14N . 108.1
C15G O5G C14G . 116.(3)
C15G O5G Na1G . 110.(2)
C14G O5G Na1G . 105.(2)
O5G C15G C16G . 109.(3)
O5G C15G H15M . 109.9
C16G C15G H15M . 109.9
O5G C15G H15N . 109.9
C16G C15G H15N . 109.9
H15M C15G H15N . 108.3
O6G C16G C15G . 109.(3)
O6G C16G H16M . 109.9
C15G C16G H16M . 109.9
O6G C16G H16N . 109.9
C15G C16G H16N . 109.9
H16M C16G H16N . 108.3
C3G O6G C16G . 118.(3)
C3G O6G Na1G . 115.(2)
C16G O6G Na1G . 116.5(16)
C17G N1G C1G . 132.(3)
C17G N1G H1G . 114.2
C1G N1G H1G . 114.1
C18G C17G N1G . 131.(2)
C18G C17G C20G . 89.2(18)
N1G C17G C20G . 139.(3)
C18G N2G C21G . 129.(3)
C18G N2G H2G1 . 115.3
C21G N2G H2G1 . 115.3
C17G C18G N2G . 131.(3)
C17G C18G C19G . 93.2(18)
N2G C18G C19G . 135.(3)
C17G C18G C20G . 48.8(12)
N2G C18G C20G . 178.(4)
C19G C18G C20G . 45.0(11)
O8G C19G C20G . 135.(3)
O8G C19G C18G . 136.(3)
C20G C19G C18G . 87.0(17)
O7G C20G C19G . 142.(3)
O7G C20G C17G . 128.(3)
C19G C20G C17G . 89.6(16)
O7G C20G C18G . 170.(3)
C19G C20G C18G . 48.0(12)
C17G C20G C18G . 42.0(13)
C26G C21G C22G . 118.(3)
C26G C21G N2G . 120.(3)
C22G C21G N2G . 122.(3)
C23G C22G C21G . 123.(3)
C23G C22G H22G . 118.7
C21G C22G H22G . 118.7
C22G C23G C24G . 120.(3)
C22G C23G C27G . 123.(3)
C24G C23G C27G . 117.(3)
C23G C24G C25G . 117.(3)
C23G C24G H24G . 121.3
C25G C24G H24G . 121.3
C26G C25G C24G . 124.(3)
C26G C25G C28G . 117.(3)
C24G C25G C28G . 119.(3)
C25G C26G C21G . 119.(3)
C25G C26G H26G . 120.7
C21G C26G H26G . 120.7
F2G C27G F3G . 107.(3)
F2G C27G F1G . 108.(3)
F3G C27G F1G . 110.(3)
F2G C27G C23G . 115.(3)
F3G C27G C23G . 104.(2)
F1G C27G C23G . 112.(3)
F6G C28G F5G . 103.(3)
F6G C28G F4G . 104.(3)
F5G C28G F4G . 102.(3)
F6G C28G C25G . 119.(3)
F5G C28G C25G . 114.(3)
F4G C28G C25G . 112.(2)
C6D C1D N1D . 118.2(11)
C6D C1D C2D . 117.2(15)
N1D C1D C2D . 124.5(15)
C3D C2D C1D . 122.3(18)
C3D C2D H2D . 118.8
C1D C2D H2D . 118.8
C2D C3D O6D . 123.8(18)
C2D C3D C4D . 120.2(14)
O6D C3D C4D . 116.0(16)
C5D C4D O1D . 124.7(17)
C5D C4D C3D . 120.1(17)
O1D C4D C3D . 115.2(12)
C4D C5D C6D . 120.2(18)
C4D C5D H5D . 119.9
C6D C5D H5D . 119.9
C1D C6D C5D . 119.9(13)
C1D C6D H6D . 120.1
C5D C6D H6D . 120.1
C4D O1D C7D . 116.8(12)
O1D C7D C8D . 106.9(15)
O1D C7D H7D1 . 110.3
C8D C7D H7D1 . 110.3
O1D C7D H7D2 . 110.3
C8D C7D H7D2 . 110.3
H7D1 C7D H7D2 . 108.6
C7D C8D O2D . 106.4(17)
C7D C8D H8D1 . 110.5
O2D C8D H8D1 . 110.4
C7D C8D H8D2 . 110.4
O2D C8D H8D2 . 110.4
H8D1 C8D H8D2 . 108.6
C9D O2D C8D . 114.3(16)
C10D C9D O2D . 107.9(17)
C10D C9D H9D1 . 110.1
O2D C9D H9D1 . 110.1
C10D C9D H9D2 . 110.1
O2D C9D H9D2 . 110.1
H9D1 C9D H9D2 . 108.4
C9D C10D O3D . 113.(2)
C9D C10D H10G . 109.1
O3D C10D H10G . 109.1
C9D C10D H10H . 109.1
O3D C10D H10H . 109.1
H10G C10D H10H . 107.8
C11D O3D C10D . 112.8(13)
O3D C11D C12D . 106.9(14)
O3D C11D H11G . 110.3
C12D C11D H11G . 110.3
O3D C11D H11H . 110.3
C12D C11D H11H . 110.3
H11G C11D H11H . 108.6
C11D C12D O4D . 110.0(17)
C11D C12D H12G . 109.7
O4D C12D H12G . 109.7
C11D C12D H12H . 109.7
O4D C12D H12H . 109.7
H12G C12D H12H . 108.2
C13D O4D C12D . 112.5(15)
O4D C13D C14D . 111.5(16)
O4D C13D H13G . 109.3
C14D C13D H13G . 109.3
O4D C13D H13H . 109.3
C14D C13D H13H . 109.3
H13G C13D H13H . 108.0
O5D C14D C13D . 108.6(15)
O5D C14D H14G . 110.0
C13D C14D H14G . 110.0
O5D C14D H14H . 110.0
C13D C14D H14H . 110.0
H14G C14D H14H . 108.3
C14D O5D C15D . 108.6(13)
O5D C15D C16D . 107.5(12)
O5D C15D H15G . 110.2
C16D C15D H15G . 110.2
O5D C15D H15H . 110.2
C16D C15D H15H . 110.2
H15G C15D H15H . 108.5
O6D C16D C15D . 110.5(12)
O6D C16D H16G . 109.5
C15D C16D H16G . 109.5
O6D C16D H16H . 109.5
C15D C16D H16H . 109.5
H16G C16D H16H . 108.1
C3D O6D C16D . 115.8(14)
C17D N1D C1D . 129.6(11)
C17D N1D H1D . 115.2
C1D N1D H1D . 115.2
N1D C17D C19D . 131.7(13)
N1D C17D C20D . 137.2(12)
C19D C17D C20D . 91.1(12)
C19D N2D C21D . 127.8(17)
C19D N2D H2D1 . 116.1
C21D N2D H2D1 . 116.1
O8D C18D C19D . 136.8(15)
O8D C18D C20D . 134.2(14)
C19D C18D C20D . 88.5(11)
N2D C19D C17D . 127.(2)
N2D C19D C18D . 140.(2)
C17D C19D C18D . 92.9(8)
O7D C20D C17D . 140.(2)
O7D C20D C18D . 133.(2)
C17D C20D C18D . 87.5(7)
C22D C21D N2D . 119.0(18)
C22D C21D C26D . 116.9(15)
N2D C21D C26D . 124.0(14)
C21D C22D C23D . 122.4(15)
C21D C22D H22D . 118.8
C23D C22D H22D . 118.8
C24D C23D C22D . 122.8(13)
C24D C23D C27D . 118.7(15)
C22D C23D C27D . 118.5(15)
C23D C24D C25D . 115.5(14)
C23D C24D H24D . 122.3
C25D C24D H24D . 122.3
C26D C25D C28D . 123.5(14)
C26D C25D C24D . 120.4(15)
C28D C25D C24D . 116.1(15)
C25D C26D C21D . 122.0(14)
C25D C26D H26D . 119.0
C21D C26D H26D . 119.0
F1D C27D F2D . 106.2(18)
F1D C27D F3D . 104.4(14)
F2D C27D F3D . 106.7(16)
F1D C27D C23D . 111.4(12)
F2D C27D C23D . 113.7(14)
F3D C27D C23D . 113.8(16)
F6D C28D F4D . 103.2(17)
F6D C28D F5D . 103.7(18)
F4D C28D F5D . 106.1(15)
F6D C28D C25D . 112.3(14)
F4D C28D C25D . 117.8(16)
F5D C28D C25D . 112.4(15)
C6H C1H N1H . 120.(3)
C6H C1H C2H . 116.(3)
N1H C1H C2H . 124.(3)
C3H C2H C1H . 121.(3)
C3H C2H H2H . 119.3
C1H C2H H2H . 119.3
C2H C3H O6H . 122.(3)
C2H C3H C4H . 122.(3)
O6H C3H C4H . 116.(3)
C5H C4H O1H . 123.(3)
C5H C4H C3H . 119.(3)
O1H C4H C3H . 118.(3)
C4H C5H C6H . 119.(3)
C4H C5H H5H . 120.4
C6H C5H H5H . 120.4
C1H C6H C5H . 122.(3)
C1H C6H H6H . 118.9
C5H C6H H6H . 118.9
C4H O1H C7H . 116.(3)
O1H C7H C8H . 107.(4)
O1H C7H H7H1 . 110.3
C8H C7H H7H1 . 110.2
O1H C7H H7H2 . 110.3
C8H C7H H7H2 . 110.3
H7H1 C7H H7H2 . 108.5
C7H C8H O2H . 106.(4)
C7H C8H H8H1 . 110.4
O2H C8H H8H1 . 110.5
C7H C8H H8H2 . 110.4
O2H C8H H8H2 . 110.4
H8H1 C8H H8H2 . 108.6
C9H O2H C8H . 114.(4)
C10H C9H O2H . 110.(4)
C10H C9H H9H1 . 109.7
O2H C9H H9H1 . 109.6
C10H C9H H9H2 . 109.7
O2H C9H H9H2 . 109.7
H9H1 C9H H9H2 . 108.2
C9H C10H O3H . 110.(4)
C9H C10H H10O . 109.7
O3H C10H H10O . 109.7
C9H C10H H10P . 109.7
O3H C10H H10P . 109.7
H10O C10H H10P . 108.2
C11H O3H C10H . 114.(3)
O3H C11H C12H . 107.(3)
O3H C11H H11O . 110.4
C12H C11H H11O . 110.4
O3H C11H H11P . 110.4
C12H C11H H11P . 110.3
H11O C11H H11P . 108.6
C11H C12H O4H . 112.(4)
C11H C12H H12O . 109.2
O4H C12H H12O . 109.2
C11H C12H H12P . 109.2
O4H C12H H12P . 109.2
H12O C12H H12P . 107.9
C13H O4H C12H . 115.(4)
O4H C13H C14H . 115.(4)
O4H C13H H13O . 108.4
C14H C13H H13O . 108.4
O4H C13H H13P . 108.4
C14H C13H H13P . 108.4
H13O C13H H13P . 107.5
O5H C14H C13H . 106.(4)
O5H C14H H14O . 110.5
C13H C14H H14O . 110.5
O5H C14H H14P . 110.5
C13H C14H H14P . 110.5
H14O C14H H14P . 108.7
C14H O5H C15H . 104.(3)
O5H C15H C16H . 106.(3)
O5H C15H H15O . 110.6
C16H C15H H15O . 110.6
O5H C15H H15P . 110.6
C16H C15H H15P . 110.6
H15O C15H H15P . 108.7
O6H C16H C15H . 110.(3)
O6H C16H H16O . 109.6
C15H C16H H16O . 109.6
O6H C16H H16P . 109.7
C15H C16H H16P . 109.6
H16O C16H H16P . 108.1
C3H O6H C16H . 117.(3)
C17H N1H C1H . 133.(4)
C17H N1H H1H . 113.7
C1H N1H H1H . 113.7
N1H C17H C19H . 131.(3)
N1H C17H C20H . 139.(3)
C19H C17H C20H . 90.(2)
C19H N2H C21H . 123.(3)
C19H N2H H2H1 . 118.4
C21H N2H H2H1 . 118.4
O8H C18H C19H . 136.(4)
O8H C18H C20H . 136.(4)
C19H C18H C20H . 88.0(19)
N2H C19H C17H . 122.(3)
N2H C19H C18H . 144.(3)
C17H C19H C18H . 93.5(18)
N2H C19H C20H . 169.(3)
C17H C19H C20H . 46.4(13)
C18H C19H C20H . 47.1(13)
O7H C20H C17H . 137.(4)
O7H C20H C18H . 135.(4)
C17H C20H C18H . 88.3(17)
O7H C20H C19H . 180.(4)
C17H C20H C19H . 43.3(13)
C18H C20H C19H . 45.0(13)
C22H C21H N2H . 119.(3)
C22H C21H C26H . 120.(3)
N2H C21H C26H . 121.(3)
C21H C22H C23H . 122.(3)
C21H C22H H22H . 119.1
C23H C22H H22H . 119.1
C24H C23H C22H . 120.(3)
C24H C23H C27H . 123.(3)
C22H C23H C27H . 117.(3)
C23H C24H C25H . 118.(3)
C23H C24H H24H . 120.8
C25H C24H H24H . 120.8
C26H C25H C28H . 116.(3)
C26H C25H C24H . 120.(3)
C28H C25H C24H . 124.(3)
C25H C26H C21H . 119.(3)
C25H C26H H26H . 120.3
C21H C26H H26H . 120.3
F1H C27H F2H . 105.(3)
F1H C27H F3H . 108.(3)
F2H C27H F3H . 102.(3)
F1H C27H C23H . 116.(4)
F2H C27H C23H . 111.(4)
F3H C27H C23H . 114.(3)
F4H C28H F6H . 104.(3)
F4H C28H F5H . 106.(4)
F6H C28H F5H . 98.(3)
F4H C28H C25H . 122.(3)
F6H C28H C25H . 113.(4)
F5H C28H C25H . 110.(3)
N1S C1S C2S . 179.(3)
C2T C1T H1T1 . 109.5
C2T C1T H1T2 . 109.5
H1T1 C1T H1T2 . 109.5
C2T C1T H1T3 . 109.5
H1T1 C1T H1T3 . 109.5
H1T2 C1T H1T3 . 109.5
O1T C2T C1T . 115.(3)
O1T C2T H2T1 . 108.5
C1T C2T H2T1 . 108.5
O1T C2T H2T2 . 108.5
C1T C2T H2T2 . 108.5
H2T1 C2T H2T2 . 107.5
C2T O1T C3T . 109.(3)
O1T C3T C4T . 106.(3)
O1T C3T H3T1 . 110.6
C4T C3T H3T1 . 110.6
O1T C3T H3T2 . 110.6
C4T C3T H3T2 . 110.5
H3T1 C3T H3T2 . 108.7
C3T C4T H4T1 . 109.5
C3T C4T H4T2 . 109.5
H4T1 C4T H4T2 . 109.5
C3T C4T H4T3 . 109.5
H4T1 C4T H4T3 . 109.5
H4T2 C4T H4T3 . 109.5
C1Y1 O1Y1 F6C 2_575 144.(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1S1 O1S1 . 1.457(8)
S1S1 O3S1 . 1.462(10)
S1S1 O4S1 . 1.465(9)
S1S1 O2S1 . 1.482(9)
Na1A O10A . 2.261(19)
Na1A O9A . 2.39(2)
Na1A O4A . 2.505(19)
Na1A O3A . 2.532(19)
Na1A O5A . 2.560(17)
Na1A O2A . 2.773(17)
Na1A O6A . 2.851(16)
C1A C6A . 1.31(2)
C1A N1A . 1.39(2)
C1A C2A . 1.43(2)
C2A C3A . 1.37(2)
C2A H2A . 0.95
C3A C4A . 1.33(2)
C3A O6A . 1.372(19)
C4A C5A . 1.39(2)
C4A O1A . 1.39(2)
C5A C6A . 1.36(2)
C5A H5A . 0.95
C6A H6A . 0.95
O1A C7A . 1.43(3)
C7A C8A . 1.18(3)
C7A H7A1 . 0.99
C7A H7A2 . 0.99
C8A O2A . 1.46(3)
C8A H8A1 . 0.99
C8A H8A2 . 0.99
O2A C9A . 1.40(3)
C9A C10A . 1.54(3)
C9A H9A1 . 0.99
C9A H9A2 . 0.99
C10A O3A . 1.39(3)
C10A H10A . 0.99
C10A H10B . 0.99
O3A C11A . 1.44(2)
C11A C12A . 1.47(3)
C11A H11A . 0.99
C11A H11B . 0.99
C12A O4A . 1.41(2)
C12A H12A . 0.99
C12A H12B . 0.99
O4A C13A . 1.41(2)
C13A C14A . 1.48(2)
C13A H13A . 0.99
C13A H13B . 0.99
C14A O5A . 1.43(2)
C14A H14A . 0.99
C14A H14B . 0.99
O5A C15A . 1.44(2)
C15A C16A . 1.50(3)
C15A H15A . 0.99
C15A H15B . 0.99
C16A O6A . 1.39(2)
C16A H16A . 0.99
C16A H16B . 0.99
N1A C17A . 1.31(2)
N1A H1A . 0.88
C17A C18A . 1.41(3)
C17A C20A . 1.48(2)
C17A C19A . 2.04(3)
N2A C18A . 1.335(18)
N2A C21A . 1.42(2)
N2A H2A1 . 0.88
C18A C19A . 1.42(2)
C19A O8A . 1.23(2)
C19A C20A . 1.52(3)
C20A O7A . 1.221(17)
C21A C26A . 1.38(2)
C21A C22A . 1.42(2)
C22A C23A . 1.35(2)
C22A H22A . 0.95
C23A C24A . 1.37(3)
C23A C27A . 1.41(3)
C24A C25A . 1.43(3)
C24A H24A . 0.95
C25A C26A . 1.34(3)
C25A C28A . 1.46(3)
C26A H26A . 0.95
C27A F1A . 1.33(2)
C27A F2A . 1.33(2)
C27A F3A . 1.33(2)
C28A F5A . 1.30(2)
C28A F6A . 1.34(2)
C28A F4A . 1.38(2)
C27I F2I . 1.31(2)
C27I F3I . 1.33(3)
C27I F1I . 1.37(2)
Na1E O10E . 2.25(2)
Na1E O9E . 2.39(3)
Na1E O4E . 2.51(2)
Na1E O3E . 2.52(2)
Na1E O5E . 2.559(17)
Na1E O2E . 2.78(2)
Na1E O6E . 2.856(19)
C1E C6E . 1.31(3)
C1E N1E . 1.39(3)
C1E C2E . 1.43(3)
C2E C3E . 1.37(2)
C2E H2E . 0.95
C3E C4E . 1.32(3)
C3E O6E . 1.36(2)
C4E C5E . 1.40(3)
C4E O1E . 1.40(3)
C5E C6E . 1.36(3)
C5E H5E . 0.95
C6E H6E . 0.95
O1E C7E . 1.42(3)
C7E C8E . 1.18(3)
C7E H7E1 . 0.99
C7E H7E2 . 0.99
C8E O2E . 1.45(4)
C8E H8E1 . 0.99
C8E H8E2 . 0.99
O2E C9E . 1.40(3)
C9E C10E . 1.54(3)
C9E H9E1 . 0.99
C9E H9E2 . 0.99
C10E O3E . 1.39(3)
C10E H10I . 0.99
C10E H10J . 0.99
O3E C11E . 1.45(3)
C11E C12E . 1.46(3)
C11E H11I . 0.99
C11E H11J . 0.99
C12E O4E . 1.41(3)
C12E H12I . 0.99
C12E H12J . 0.99
O4E C13E . 1.42(3)
C13E C14E . 1.49(3)
C13E H13I . 0.99
C13E H13J . 0.99
C14E O5E . 1.42(3)
C14E H14I . 0.99
C14E H14J . 0.99
O5E C15E . 1.44(2)
C15E C16E . 1.50(3)
C15E H15I . 0.99
C15E H15J . 0.99
C16E O6E . 1.38(3)
C16E H16I . 0.99
C16E H16J . 0.99
N1E C17E . 1.32(3)
N1E H1E . 0.88
C17E C18E . 1.42(3)
C17E C20E . 1.50(3)
N2E C18E . 1.34(2)
N2E C21E . 1.43(3)
N2E H2E1 . 0.88
C18E C19E . 1.42(3)
C19E O8E . 1.23(3)
C19E C20E . 1.51(3)
C20E O7E . 1.23(2)
C21E C26E . 1.38(3)
C21E C22E . 1.43(3)
C22E C23E . 1.34(3)
C22E H22E . 0.95
C23E C24E . 1.36(3)
C23E C27E . 1.40(3)
C24E C25E . 1.43(3)
C24E H24E . 0.95
C25E C26E . 1.34(3)
C25E C28E . 1.46(3)
C26E H26E . 0.95
C27E F2E . 1.29(2)
C27E F3E . 1.33(3)
C27E F1E . 1.34(2)
C28E F5E . 1.32(3)
C28E F6E . 1.31(3)
C28E F4E . 1.37(2)
C1B C6B . 1.37(2)
C1B N1B . 1.375(15)
C1B C2B . 1.417(16)
C2B C3B . 1.433(17)
C2B H2B . 0.95
C3B C4B . 1.343(17)
C3B O6B . 1.374(16)
C4B C5B . 1.362(16)
C4B O1B . 1.384(14)
C5B C6B . 1.409(18)
C5B H5B . 0.95
C6B H6B . 0.95
O1B C7B . 1.418(18)
C7B C8B . 1.46(2)
C7B H7B1 . 0.99
C7B H7B2 . 0.99
C8B O2B . 1.45(2)
C8B H8B1 . 0.99
C8B H8B2 . 0.99
O2B C9B . 1.47(2)
C9B C10B . 1.47(2)
C9B H9B1 . 0.99
C9B H9B2 . 0.99
C10B O3B . 1.47(2)
C10B H10C . 0.99
C10B H10D . 0.99
O3B C11B . 1.39(2)
C11B C12B . 1.52(3)
C11B H11C . 0.99
C11B H11D . 0.99
C12B O4B . 1.45(2)
C12B H12C . 0.99
C12B H12D . 0.99
O4B C13B . 1.40(2)
C13B C14B . 1.49(3)
C13B H13C . 0.99
C13B H13D . 0.99
C14B O5B . 1.404(17)
C14B H14C . 0.99
C14B H14D . 0.99
O5B C15B . 1.42(2)
C15B C16B . 1.484(17)
C15B H15C . 0.99
C15B H15D . 0.99
C16B O6B . 1.46(2)
C16B H16C . 0.99
C16B H16D . 0.99
N1B C17B . 1.339(16)
N1B H1B . 0.88
C17B C18B . 1.361(17)
C17B C20B . 1.470(16)
N2B C21B . 1.380(16)
N2B C18B . 1.393(14)
N2B H2B1 . 0.88
C18B C19B . 1.435(17)
C18B C20B . 2.029(15)
C19B O8B . 1.232(15)
C19B C20B . 1.495(18)
C20B O7B . 1.224(14)
C21B C26B . 1.386(18)
C21B C22B . 1.401(18)
C22B C23B . 1.342(18)
C22B H22B . 0.95
C23B C24B . 1.39(2)
C23B C27B . 1.50(2)
C24B C25B . 1.38(2)
C24B H24B . 0.95
C25B C26B . 1.397(19)
C25B C28B . 1.51(2)
C26B H26B . 0.95
C28B F5B . 1.303(11)
C28B F4B . 1.307(11)
C28B F6B . 1.305(11)
C27B F2B . 1.247(16)
C27B F3B . 1.335(17)
C27B F1B . 1.389(16)
C27J F2J . 1.248(19)
C27J F1J . 1.35(2)
C27J F3J . 1.36(2)
C1F C6F . 1.37(3)
C1F N1F . 1.38(3)
C1F C2F . 1.42(3)
C2F C3F . 1.44(3)
C2F H2F . 0.95
C3F C4F . 1.35(3)
C3F O6F . 1.38(3)
C4F C5F . 1.36(3)
C4F O1F . 1.39(3)
C5F C6F . 1.41(3)
C5F H5F . 0.95
C6F H6F . 0.95
O1F C7F . 1.41(3)
C7F C8F . 1.46(3)
C7F H7F1 . 0.99
C7F H7F2 . 0.99
C8F O2F . 1.42(3)
C8F H8F1 . 0.99
C8F H8F2 . 0.99
O2F C9F . 1.45(3)
C9F C10F . 1.46(3)
C9F H9F1 . 0.99
C9F H9F2 . 0.99
C10F O3F . 1.51(4)
C10F H10K . 0.99
C10F H10L . 0.99
O3F C11F . 1.38(3)
C11F C12F . 1.52(4)
C11F H11K . 0.99
C11F H11L . 0.99
C12F O4F . 1.46(3)
C12F H12K . 0.99
C12F H12L . 0.99
O4F C13F . 1.40(3)
C13F C14F . 1.48(4)
C13F H13K . 0.99
C13F H13L . 0.99
C14F O5F . 1.40(3)
C14F H14K . 0.99
C14F H14L . 0.99
O5F C15F . 1.45(4)
C15F C16F . 1.49(3)
C15F H15K . 0.99
C15F H15L . 0.99
C16F O6F . 1.46(3)
C16F H16K . 0.99
C16F H16L . 0.99
N1F C17F . 1.34(2)
N1F H1F . 0.88
C17F C18F . 1.36(3)
C17F C20F . 1.47(3)
C17F C19F . 2.04(3)
N2F C21F . 1.38(3)
N2F C18F . 1.39(2)
N2F H2F1 . 0.88
C18F C19F . 1.44(3)
C18F C20F . 2.03(2)
C19F O8F . 1.23(2)
C19F C20F . 1.49(3)
C20F O7F . 1.23(2)
C21F C26F . 1.39(3)
C21F C22F . 1.40(3)
C22F C23F . 1.34(3)
C22F H22F . 0.95
C23F C24F . 1.39(3)
C23F C27F . 1.61(6)
C24F C25F . 1.39(3)
C24F H24F . 0.95
C25F C26F . 1.40(3)
C25F C28F . 1.48(7)
C26F H26F . 0.95
C27F F2F . 1.299(14)
C27F F3F . 1.301(14)
C27F F1F . 1.303(14)
C28F F4F . 1.306(14)
C28F F5F . 1.306(14)
C28F F6F . 1.307(14)
Na1C O9C . 2.33(2)
Na1C O4C . 2.479(12)
Na1C O5C . 2.534(18)
Na1C O2C . 2.548(14)
Na1C O6C . 2.587(14)
Na1C O1C . 2.635(11)
Na1C N1ZC . 2.66(3)
C1C C6C . 1.34(3)
C1C N1C . 1.41(3)
C1C C2C . 1.45(2)
C2C C3C . 1.31(4)
C2C H2C . 0.95
C3C C4C . 1.38(3)
C3C O6C . 1.39(2)
C4C O1C . 1.37(3)
C4C C5C . 1.46(3)
C5C C6C . 1.30(3)
C5C H5C . 0.95
C6C H6C . 0.95
O1C C7C . 1.434(19)
C7C C8C . 1.48(3)
C7C H7C1 . 0.99
C7C H7C2 . 0.99
C8C O2C . 1.49(2)
C8C H8C1 . 0.99
C8C H8C2 . 0.99
O2C C9C . 1.43(2)
C9C C10C . 1.50(2)
C9C H9C1 . 0.99
C9C H9C2 . 0.99
C10C O3C . 1.49(2)
C10C H10E . 0.99
C10C H10F . 0.99
O3C C11C . 1.471(15)
C11C C12C . 1.35(3)
C11C H11E . 0.99
C11C H11F . 0.99
C12C O4C . 1.41(2)
C12C H12E . 0.99
C12C H12F . 0.99
O4C C13C . 1.44(3)
C13C C14C . 1.42(3)
C13C H13E . 0.99
C13C H13F . 0.99
C14C O5C . 1.45(2)
C14C H14E . 0.99
C14C H14F . 0.99
O5C C15C . 1.43(2)
C15C C16C . 1.49(3)
C15C H15E . 0.99
C15C H15F . 0.99
C16C O6C . 1.453(19)
C16C H16E . 0.99
C16C H16F . 0.99
N1C C17C . 1.35(2)
N1C H1C . 0.88
C17C C18C . 1.33(3)
C17C C20C . 1.501(19)
C17C C19C . 2.023(17)
N2C C18C . 1.360(19)
N2C C21C . 1.40(2)
N2C H2C1 . 0.88
C18C C19C . 1.48(2)
C18C C20C . 2.009(16)
C19C O8C . 1.240(19)
C19C C20C . 1.382(14)
C20C O7C . 1.297(18)
C21C C26C . 1.36(2)
C21C C22C . 1.373(18)
C22C C23C . 1.32(2)
C22C H22C . 0.95
C23C C24C . 1.34(2)
C23C C27C . 1.57(2)
C24C C25C . 1.39(2)
C24C H24C . 0.95
C25C C26C . 1.31(2)
C25C C28C . 1.46(3)
C26C H26C . 0.95
C27C F2C . 1.29(3)
C27C F3C . 1.32(3)
C27C F1C . 1.33(3)
C28C F6C . 1.314(15)
C28C F5C . 1.322(16)
C28C F4C . 1.339(15)
F6C O1Y1 2_574 1.65(6)
N1ZC C1ZC . 1.21(4)
C1ZC C2ZC . 1.31(4)
Na1G O9G . 2.27(3)
Na1G O4G . 2.50(2)
Na1G O5G . 2.52(2)
Na1G O2G . 2.53(2)
Na1G O6G . 2.59(2)
Na1G O1G . 2.65(2)
C1G C6G . 1.34(3)
C1G N1G . 1.42(3)
C1G C2G . 1.46(3)
C2G C3G . 1.31(4)
C2G H2G . 0.95
C3G C4G . 1.38(3)
C3G O6G . 1.39(3)
C4G O1G . 1.37(3)
C4G C5G . 1.46(3)
C5G C6G . 1.31(4)
C5G H5G . 0.95
C6G H6G . 0.95
O1G C7G . 1.43(3)
C7G C8G . 1.48(4)
C7G H7G1 . 0.99
C7G H7G2 . 0.99
C8G O2G . 1.50(3)
C8G H8G1 . 0.99
C8G H8G2 . 0.99
O2G C9G . 1.43(3)
C9G C10G . 1.54(3)
C9G H9G1 . 0.99
C9G H9G2 . 0.99
C10G O3G . 1.49(3)
C10G H10M . 0.99
C10G H10N . 0.99
O3G C11G . 1.488(13)
C11G C12G . 1.38(4)
C11G H11M . 0.99
C11G H11N . 0.99
C12G O4G . 1.46(3)
C12G H12M . 0.99
C12G H12N . 0.99
O4G C13G . 1.46(3)
C13G C14G . 1.40(3)
C13G H13M . 0.99
C13G H13N . 0.99
C14G O5G . 1.44(3)
C14G H14M . 0.99
C14G H14N . 0.99
O5G C15G . 1.42(3)
C15G C16G . 1.47(3)
C15G H15M . 0.99
C15G H15N . 0.99
C16G O6G . 1.45(3)
C16G H16M . 0.99
C16G H16N . 0.99
N1G C17G . 1.34(3)
N1G H1G . 0.88
C17G C18G . 1.33(4)
C17G C20G . 1.50(3)
N2G C18G . 1.37(3)
N2G C21G . 1.41(3)
N2G H2G1 . 0.88
C18G C19G . 1.48(3)
C18G C20G . 1.99(3)
C19G O8G . 1.24(3)
C19G C20G . 1.41(3)
C20G O7G . 1.30(3)
C21G C26G . 1.37(3)
C21G C22G . 1.38(3)
C22G C23G . 1.33(3)
C22G H22G . 0.95
C23G C24G . 1.34(3)
C23G C27G . 1.59(3)
C24G C25G . 1.41(3)
C24G H24G . 0.95
C25G C26G . 1.30(3)
C25G C28G . 1.46(3)
C26G H26G . 0.95
C27G F2G . 1.31(4)
C27G F3G . 1.32(3)
C27G F1G . 1.33(3)
C28G F6G . 1.32(3)
C28G F5G . 1.33(3)
C28G F4G . 1.35(3)
C1D C6D . 1.400(19)
C1D N1D . 1.405(17)
C1D C2D . 1.409(16)
C2D C3D . 1.34(2)
C2D H2D . 0.95
C3D O6D . 1.361(15)
C3D C4D . 1.38(2)
C4D C5D . 1.369(18)
C4D O1D . 1.37(2)
C5D C6D . 1.40(2)
C5D H5D . 0.95
C6D H6D . 0.95
O1D C7D . 1.44(2)
C7D C8D . 1.51(3)
C7D H7D1 . 0.99
C7D H7D2 . 0.99
C8D O2D . 1.52(3)
C8D H8D1 . 0.99
C8D H8D2 . 0.99
O2D C9D . 1.45(2)
C9D C10D . 1.39(3)
C9D H9D1 . 0.99
C9D H9D2 . 0.99
C10D O3D . 1.50(2)
C10D H10G . 0.99
C10D H10H . 0.99
O3D C11D . 1.431(18)
C11D C12D . 1.45(2)
C11D H11G . 0.99
C11D H11H . 0.99
C12D O4D . 1.47(2)
C12D H12G . 0.99
C12D H12H . 0.99
O4D C13D . 1.415(18)
C13D C14D . 1.48(3)
C13D H13G . 0.99
C13D H13H . 0.99
C14D O5D . 1.420(14)
C14D H14G . 0.99
C14D H14H . 0.99
O5D C15D . 1.443(18)
C15D C16D . 1.513(17)
C15D H15G . 0.99
C15D H15H . 0.99
C16D O6D . 1.43(2)
C16D H16G . 0.99
C16D H16H . 0.99
N1D C17D . 1.296(16)
N1D H1D . 0.88
C17D C19D . 1.40(2)
C17D C20D . 1.48(2)
N2D C19D . 1.351(14)
N2D C21D . 1.378(18)
N2D H2D1 . 0.88
C18D O8D . 1.193(18)
C18D C19D . 1.45(2)
C18D C20D . 1.50(2)
C20D O7D . 1.224(14)
C21D C22D . 1.36(2)
C21D C26D . 1.41(2)
C22D C23D . 1.39(2)
C22D H22D . 0.95
C23D C24D . 1.37(2)
C23D C27D . 1.49(2)
C24D C25D . 1.462(19)
C24D H24D . 0.95
C25D C26D . 1.376(19)
C25D C28D . 1.43(2)
C26D H26D . 0.95
C27D F1D . 1.33(2)
C27D F2D . 1.35(2)
C27D F3D . 1.363(19)
C28D F6D . 1.34(2)
C28D F4D . 1.334(19)
C28D F5D . 1.376(19)
C1H C6H . 1.40(3)
C1H N1H . 1.41(3)
C1H C2H . 1.42(3)
C2H C3H . 1.35(3)
C2H H2H . 0.95
C3H O6H . 1.37(3)
C3H C4H . 1.38(3)
C4H C5H . 1.37(3)
C4H O1H . 1.38(3)
C5H C6H . 1.41(3)
C5H H5H . 0.95
C6H H6H . 0.95
O1H C7H . 1.45(3)
C7H C8H . 1.52(4)
C7H H7H1 . 0.99
C7H H7H2 . 0.99
C8H O2H . 1.53(4)
C8H H8H1 . 0.99
C8H H8H2 . 0.99
O2H C9H . 1.46(3)
C9H C10H . 1.39(4)
C9H H9H1 . 0.99
C9H H9H2 . 0.99
C10H O3H . 1.51(3)
C10H H10O . 0.99
C10H H10P . 0.99
O3H C11H . 1.44(3)
C11H C12H . 1.46(3)
C11H H11O . 0.99
C11H H11P . 0.99
C12H O4H . 1.47(4)
C12H H12O . 0.99
C12H H12P . 0.99
O4H C13H . 1.42(3)
C13H C14H . 1.48(4)
C13H H13O . 0.99
C13H H13P . 0.99
C14H O5H . 1.43(3)
C14H H14O . 0.99
C14H H14P . 0.99
O5H C15H . 1.46(3)
C15H C16H . 1.51(3)
C15H H15O . 0.99
C15H H15P . 0.99
C16H O6H . 1.43(3)
C16H H16O . 0.99
C16H H16P . 0.99
N1H C17H . 1.29(3)
N1H H1H . 0.88
C17H C19H . 1.40(3)
C17H C20H . 1.48(3)
N2H C19H . 1.35(2)
N2H C21H . 1.38(3)
N2H H2H1 . 0.88
C18H O8H . 1.20(3)
C18H C19H . 1.44(3)
C18H C20H . 1.50(3)
C19H C20H . 2.04(2)
C20H O7H . 1.22(2)
C21H C22H . 1.35(3)
C21H C26H . 1.41(3)
C22H C23H . 1.40(3)
C22H H22H . 0.95
C23H C24H . 1.38(3)
C23H C27H . 1.50(3)
C24H C25H . 1.46(3)
C24H H24H . 0.95
C25H C26H . 1.39(3)
C25H C28H . 1.43(3)
C26H H26H . 0.95
C27H F1H . 1.33(3)
C27H F2H . 1.35(4)
C27H F3H . 1.36(3)
C28H F4H . 1.33(3)
C28H F6H . 1.34(3)
C28H F5H . 1.39(3)
N1S C1S . 1.16(2)
C1S C2S . 1.47(3)
O1M1 C1M1 . 1.58(3)
C1T C2T . 1.57(5)
C1T H1T1 . 0.98
C1T H1T2 . 0.98
C1T H1T3 . 0.98
C2T O1T . 1.29(4)
C2T H2T1 . 0.99
C2T H2T2 . 0.99
O1T C3T . 1.40(4)
C3T C4T . 1.63(6)
C3T H3T1 . 0.99
C3T H3T2 . 0.99
C4T H4T1 . 0.98
C4T H4T2 . 0.98
C4T H4T3 . 0.98
O1V C1V . 1.58(4)
O1Y1 C1Y1 . 1.59(4)
O1Y2 C1Y2 . 1.58(4)
O1Y3 C1Y3 . 1.59(4)
O1Y4 C1Y4 . 1.58(4)
O1Y5 C1Y5 . 1.59(4)
O1Z1 C1Z1 . 1.39(8)
O1Z2 C1Z2 . 1.35(8)
O1Z3 C1Z3 . 1.58(4)
