#------------------------------------------------------------------------------
#$Date: 2019-08-22 03:36:06 +0300 (Thu, 22 Aug 2019) $
#$Revision: 217641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552258.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_1552258
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            'C58.59 H61.07 F12 K2 N6.71 O22.3'
_chemical_formula_weight         1522.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2018-11-05 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                100.7753(16)
_cell_angle_beta                 91.7229(17)
_cell_angle_gamma                99.9343(17)
_cell_formula_units_Z            2
_cell_length_a                   11.6762(5)
_cell_length_b                   14.1244(7)
_cell_length_c                   20.8720(10)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      26.3260
_cell_measurement_theta_min      2.5177
_cell_volume                     3323.9(3)
_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      130.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0267
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            94264
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc., 2016)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         13061
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²+2.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                11238
_reflns_number_total             13061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02923k2.cif
_cod_data_source_block           1_KNO3
_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_formula_sum        'C58.59 H61.07 F12 K2 N6.71 O22.30'
_cod_database_code               1552258
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
K K1A 0.52221(3) 0.21785(3) 0.32832(2) 0.02796(9) Uani d . . . 1.0 . .
O O1A 0.57965(12) 0.04681(9) 0.35524(6) 0.0348(3) Uani d . . . 1.0 . .
O O2A 0.52962(11) 0.06558(9) 0.22335(6) 0.0344(3) Uani d . . . 1.0 . .
O O3A 0.51426(11) 0.26036(10) 0.20153(6) 0.0382(3) Uani d . . . 1.0 . .
O O4A 0.43342(11) 0.38341(10) 0.30804(6) 0.0354(3) Uani d . . . 1.0 . .
O O5A 0.48005(10) 0.35461(8) 0.43742(6) 0.0284(3) Uani d . . . 1.0 . .
O O6A 0.53264(10) 0.17431(8) 0.45308(6) 0.0282(3) Uani d . . . 1.0 . .
O O7A 0.87707(13) 0.24792(10) 0.58885(7) 0.0421(3) Uani d . . . 1.0 . .
O O8A 0.96206(12) 0.30356(9) 0.74141(7) 0.0389(3) Uani d . . . 1.0 . .
N N1A 0.73454(13) 0.03413(10) 0.60853(7) 0.0266(3) Uani d . . . 1.0 . .
H H1NA 0.7148(18) -0.0161(16) 0.6252(10) 0.034(5) Uiso d . . . 1.0 . .
N N2A 0.79226(13) 0.09223(10) 0.76283(7) 0.0251(3) Uani d . . . 1.0 . .
H H2NA 0.7556(17) 0.0337(15) 0.7510(9) 0.028(5) Uiso d . . . 1.0 . .
C C1A 0.69614(14) 0.03361(11) 0.54273(8) 0.0244(3) Uani d . . . 1.0 . .
C C2A 0.63541(14) 0.10597(12) 0.53113(8) 0.0253(3) Uani d . . . 1.0 . .
H H2A 0.621408 0.154805 0.566474 0.03 Uiso calc U . R 1.0 . .
C C3A 0.59564(14) 0.10686(11) 0.46858(8) 0.0245(3) Uani d . . . 1.0 . .
C C4A 0.61762(14) 0.03529(12) 0.41597(8) 0.0254(3) Uani d . . . 1.0 . .
C C5A 0.67739(14) -0.03649(12) 0.42854(9) 0.0265(4) Uani d . . . 1.0 . .
H H5A 0.691909 -0.085478 0.393439 0.032 Uiso calc U . R 1.0 . .
C C6A 0.71651(14) -0.03774(12) 0.49205(9) 0.0263(4) Uani d . . . 1.0 . .
H H6A 0.756969 -0.087547 0.500285 0.032 Uiso calc U . R 1.0 . .
C C7A 0.57108(19) -0.03262(14) 0.30024(9) 0.0389(4) Uani d . . . 1.0 . .
H H7AA 0.489885 -0.069005 0.292841 0.047 Uiso calc U . R 1.0 . .
H H7AB 0.622112 -0.078491 0.309072 0.047 Uiso calc U . R 1.0 . .
C C8A 0.60711(17) 0.00702(14) 0.24055(10) 0.0388(4) Uani d . . . 1.0 . .
H H8AA 0.686669 0.046527 0.249101 0.047 Uiso calc U . R 1.0 . .
H H8AB 0.608757 -0.048105 0.203704 0.047 Uiso calc U . R 1.0 . .
C C9A 0.56140(18) 0.10201(15) 0.16566(9) 0.0404(5) Uani d . . . 1.0 . .
H H9AA 0.552453 0.046885 0.127737 0.048 Uiso calc U . R 1.0 . .
H H9AB 0.643989 0.135196 0.170959 0.048 Uiso calc U . R 1.0 . .
C C10A 0.48521(18) 0.17268(15) 0.15382(10) 0.0401(5) Uani d . . . 1.0 . .
H H10A 0.495727 0.187635 0.109652 0.048 Uiso calc U . R 1.0 . .
H H10B 0.402497 0.143068 0.156007 0.048 Uiso calc U . R 1.0 . .
C C11A 0.43873(17) 0.32763(15) 0.19439(10) 0.0399(5) Uani d . . . 1.0 . .
H H11A 0.356597 0.295195 0.194821 0.048 Uiso calc U . R 1.0 . .
H H11B 0.449303 0.349034 0.152076 0.048 Uiso calc U . R 1.0 . .
C C12A 0.46600(18) 0.41426(15) 0.24906(10) 0.0402(5) Uani d . . . 1.0 . .
H H12A 0.550338 0.441875 0.252288 0.048 Uiso calc U . R 1.0 . .
H H12B 0.422442 0.465615 0.241076 0.048 Uiso calc U . R 1.0 . .
C C13A 0.45977(16) 0.46058(13) 0.36316(9) 0.0343(4) Uani d . . . 1.0 . .
H H13A 0.424036 0.516829 0.35621 0.041 Uiso calc U . R 1.0 . .
H H13B 0.545151 0.482769 0.370276 0.041 Uiso calc U . R 1.0 . .
C C14A 0.41232(16) 0.42313(13) 0.42105(9) 0.0327(4) Uani d . . . 1.0 . .
H H14A 0.415713 0.478283 0.45853 0.039 Uiso calc U . R 1.0 . .
H H14B 0.329906 0.390675 0.410902 0.039 Uiso calc U . R 1.0 . .
C C15A 0.42399(15) 0.30190(13) 0.48276(9) 0.0299(4) Uani d . . . 1.0 . .
H H15A 0.352999 0.256979 0.461306 0.036 Uiso calc U . R 1.0 . .
H H15B 0.400629 0.347999 0.51974 0.036 Uiso calc U . R 1.0 . .
C C16A 0.50638(15) 0.24444(12) 0.50735(9) 0.0280(4) Uani d . . . 1.0 . .
H H16A 0.578789 0.288938 0.527239 0.034 Uiso calc U . R 1.0 . .
H H16B 0.470308 0.210269 0.541065 0.034 Uiso calc U . R 1.0 . .
C C17A 0.79456(14) 0.11402(12) 0.64701(8) 0.0249(3) Uani d . . . 1.0 . .
C C18A 0.82490(14) 0.14094(11) 0.71428(8) 0.0241(3) Uani d . . . 1.0 . .
C C19A 0.89710(15) 0.23470(12) 0.70702(9) 0.0286(4) Uani d . . . 1.0 . .
C C20A 0.86020(16) 0.20813(12) 0.63514(9) 0.0296(4) Uani d . . . 1.0 . .
C C21A 0.81072(14) 0.12769(12) 0.83021(8) 0.0252(3) Uani d . . . 1.0 . .
C C22A 0.76263(15) 0.06734(13) 0.87187(9) 0.0290(4) Uani d . . . 1.0 . .
H H22A 0.719097 0.00402 0.854229 0.035 Uiso calc U . R 1.0 . .
C C23A 0.77815(15) 0.09947(13) 0.93913(9) 0.0310(4) Uani d . . . 1.0 . .
C C24A 0.83995(16) 0.19203(14) 0.96606(9) 0.0335(4) Uani d . . . 1.0 . .
H H24A 0.850495 0.213974 1.012082 0.04 Uiso calc U . R 1.0 . .
C C25A 0.88583(17) 0.25155(13) 0.92399(9) 0.0346(4) Uani d . . . 1.0 . .
C C26A 0.87300(16) 0.22082(12) 0.85675(9) 0.0304(4) Uani d . . . 1.0 . .
H H26A 0.906372 0.262868 0.828988 0.036 Uiso calc U . R 1.0 . .
C C27A 0.72460(18) 0.03439(16) 0.98321(9) 0.0440(5) Uani d . P D 0.603(3) A 1
F F1A 0.6078(2) 0.0437(3) 0.98678(18) 0.0774(10) Uani d U P D 0.603(3) A 1
F F2A 0.7197(4) -0.05962(17) 0.95955(13) 0.0607(8) Uani d U P D 0.603(3) A 1
F F3A 0.7678(4) 0.0557(4) 1.04319(18) 0.0704(15) Uani d . P D 0.603(3) A 1
C C27C 0.72460(18) 0.03439(16) 0.98321(9) 0.0440(5) Uani d . P D 0.223(3) A 2
F F1C 0.6123(6) 0.0033(5) 0.9729(3) 0.0281(15) Uiso d . P D 0.223(3) A 2
F F2C 0.7744(7) -0.0481(5) 0.9780(4) 0.0400(17) Uiso d . P D 0.223(3) A 2
F F3C 0.7484(11) 0.0794(7) 1.0447(5) 0.0287(19) Uiso d . P D 0.223(3) A 2
C C27E 0.72460(18) 0.03439(16) 0.98321(9) 0.0440(5) Uani d . P D 0.175(3) A 3
F F1E 0.8139(7) -0.0183(7) 1.0038(5) 0.053(2) Uiso d . P D 0.175(3) A 3
F F2E 0.6990(10) 0.0834(7) 1.0391(4) 0.062(3) Uiso d . P D 0.175(3) A 3
F F3E 0.6452(8) -0.0368(6) 0.9604(3) 0.0382(18) Uiso d . P D 0.175(3) A 3
C C28A 0.9524(2) 0.35279(16) 0.95162(11) 0.0513(6) Uani d . P D 0.590(3) B 1
F F4A 0.9083(4) 0.3918(3) 1.00949(18) 0.0480(10) Uani d . P D 0.590(3) B 1
F F5A 0.9538(4) 0.41301(17) 0.91239(14) 0.0584(9) Uani d U P D 0.590(3) B 1
F F6A 1.0651(3) 0.3498(3) 0.9695(2) 0.0549(10) Uani d . P D 0.590(3) B 1
C C28C 0.9524(2) 0.35279(16) 0.95162(11) 0.0513(6) Uani d . P D 0.205(3) B 2
F F4C 0.8976(7) 0.4143(6) 0.9819(4) 0.061(3) Uiso d . P D 0.205(3) B 2
F F5C 1.0501(9) 0.3512(11) 0.9852(5) 0.058(4) Uiso d . P D 0.205(3) B 2
F F6C 1.0069(5) 0.4009(5) 0.9004(3) 0.0293(16) Uiso d . P D 0.205(3) B 2
C C28E 0.9524(2) 0.35279(16) 0.95162(11) 0.0513(6) Uani d . P D 0.205(3) B 3
F F4E 0.8930(6) 0.4190(5) 0.9233(3) 0.0406(18) Uiso d . P D 0.205(3) B 3
F F5E 1.0567(10) 0.3655(10) 0.9467(6) 0.089(5) Uiso d . P D 0.205(3) B 3
F F6E 0.9300(15) 0.3807(13) 1.0151(6) 0.071(6) Uiso d . P D 0.205(3) B 3
K K1B 0.99660(3) 0.75939(2) 0.72614(2) 0.02347(8) Uani d . . . 1.0 . .
F F1B 0.66558(12) 0.30205(9) 0.05028(7) 0.0549(3) Uani d . . . 1.0 . .
F F2B 0.51156(11) 0.35629(9) 0.03092(7) 0.0583(4) Uani d . . . 1.0 . .
F F3B 0.65694(15) 0.38058(11) -0.02759(7) 0.0693(4) Uani d . . . 1.0 . .
O O1B 0.94134(10) 0.55971(8) 0.66215(5) 0.0246(2) Uani d . . . 1.0 . .
O O2B 0.90092(11) 0.61840(8) 0.79534(6) 0.0304(3) Uani d . . . 1.0 . .
O O3B 0.99778(11) 0.81845(9) 0.85897(6) 0.0320(3) Uani d . . . 1.0 . .
O O4B 1.00922(10) 0.95808(8) 0.77377(6) 0.0304(3) Uani d . . . 1.0 . .
O O5B 1.08474(10) 0.89737(8) 0.64941(6) 0.0275(3) Uani d . . . 1.0 . .
O O6B 1.05505(9) 0.68657(8) 0.60227(5) 0.0245(2) Uani d . . . 1.0 . .
O O7B 0.83709(14) 0.78102(10) 0.44624(7) 0.0449(4) Uani d . . . 1.0 . .
O O8B 0.76201(13) 0.79367(9) 0.29850(7) 0.0420(3) Uani d . . . 1.0 . .
N N1B 0.82095(12) 0.54033(10) 0.39952(7) 0.0237(3) Uani d . . . 1.0 . .
H H1NB 0.7984(17) 0.4833(15) 0.3772(10) 0.029(5) Uiso d . . . 1.0 . .
N N2B 0.77097(12) 0.55184(11) 0.25298(7) 0.0265(3) Uani d . . . 1.0 . .
H H2NB 0.7771(18) 0.4969(16) 0.2584(10) 0.035(6) Uiso d . . . 1.0 . .
C C1B 0.85045(13) 0.54407(11) 0.46668(8) 0.0219(3) Uani d . . . 1.0 . .
C C2B 0.93674(13) 0.61906(11) 0.50043(8) 0.0225(3) Uani d . . . 1.0 . .
H H2B 0.974495 0.668547 0.479117 0.027 Uiso calc U . R 1.0 . .
C C3B 0.96669(13) 0.62064(11) 0.56506(8) 0.0214(3) Uani d . . . 1.0 . .
C C4B 0.90807(13) 0.54904(11) 0.59699(8) 0.0215(3) Uani d . . . 1.0 . .
C C5B 0.82533(13) 0.47345(11) 0.56207(8) 0.0229(3) Uani d . . . 1.0 . .
H H5B 0.788156 0.423185 0.582925 0.027 Uiso calc U . R 1.0 . .
C C6B 0.79636(13) 0.47082(11) 0.49647(8) 0.0228(3) Uani d . . . 1.0 . .
H H6B 0.7397 0.418856 0.472458 0.027 Uiso calc U . R 1.0 . .
C C7B 0.87178(16) 0.49630(12) 0.69778(8) 0.0282(4) Uani d . . . 1.0 . .
H H7BA 0.875332 0.42708 0.679338 0.034 Uiso calc U . R 1.0 . .
H H7BB 0.789514 0.504797 0.694731 0.034 Uiso calc U . R 1.0 . .
C C8B 0.91860(17) 0.52220(12) 0.76786(9) 0.0317(4) Uani d . . . 1.0 . .
H H8BA 0.877948 0.47458 0.792652 0.038 Uiso calc U . R 1.0 . .
H H8BB 1.002778 0.519623 0.77042 0.038 Uiso calc U . R 1.0 . .
C C9B 0.9457(2) 0.64841(14) 0.86177(9) 0.0393(5) Uani d . . . 1.0 . .
H H9BA 1.030551 0.648765 0.864685 0.047 Uiso calc U . R 1.0 . .
H H9BB 0.907453 0.602187 0.888252 0.047 Uiso calc U . R 1.0 . .
C C10B 0.92215(18) 0.74954(14) 0.88718(9) 0.0363(4) Uani d . . . 1.0 . .
H H10C 0.840017 0.752301 0.875826 0.044 Uiso calc U . R 1.0 . .
H H10D 0.935288 0.765675 0.935374 0.044 Uiso calc U . R 1.0 . .
C C11B 0.97199(18) 0.91466(13) 0.87713(9) 0.0348(4) Uani d . . . 1.0 . .
H H11C 0.987817 0.938061 0.924845 0.042 Uiso calc U . R 1.0 . .
H H11D 0.888437 0.91316 0.866413 0.042 Uiso calc U . R 1.0 . .
C C12B 1.04494(17) 0.98313(13) 0.84152(9) 0.0349(4) Uani d . . . 1.0 . .
H H12C 1.036065 1.051392 0.859192 0.042 Uiso calc U . R 1.0 . .
H H12D 1.128062 0.978568 0.847752 0.042 Uiso calc U . R 1.0 . .
C C13B 1.06755(15) 1.02512(12) 0.73721(9) 0.0297(4) Uani d . . . 1.0 . .
H H13C 1.15279 1.034787 0.746776 0.036 Uiso calc U . R 1.0 . .
H H13D 1.04279 1.08934 0.749493 0.036 Uiso calc U . R 1.0 . .
C C14B 1.03811(15) 0.98471(12) 0.66585(9) 0.0298(4) Uani d . . . 1.0 . .
H H14C 0.952551 0.970295 0.656644 0.036 Uiso calc U . R 1.0 . .
H H14D 1.072207 1.032952 0.63967 0.036 Uiso calc U . R 1.0 . .
C C15B 1.06637(15) 0.85247(12) 0.58183(8) 0.0288(4) Uani d . . . 1.0 . .
H H15C 1.103186 0.89803 0.554521 0.035 Uiso calc U . R 1.0 . .
H H15D 0.981958 0.834668 0.568951 0.035 Uiso calc U . R 1.0 . .
C C16B 1.12082(14) 0.76205(12) 0.57287(8) 0.0260(3) Uani d . . . 1.0 . .
H H16C 1.124641 0.736543 0.525614 0.031 Uiso calc U . R 1.0 . .
H H16D 1.201434 0.779421 0.592955 0.031 Uiso calc U . R 1.0 . .
C C17B 0.81418(13) 0.61669(12) 0.37194(8) 0.0239(3) Uani d . . . 1.0 . .
C C18B 0.78883(14) 0.62365(11) 0.30697(8) 0.0246(3) Uani d . . . 1.0 . .
C C19B 0.78628(16) 0.72892(12) 0.32519(9) 0.0304(4) Uani d . . . 1.0 . .
C C20B 0.81892(15) 0.72345(12) 0.39473(9) 0.0301(4) Uani d . . . 1.0 . .
C C21B 0.74114(14) 0.55851(12) 0.18887(9) 0.0272(4) Uani d . . . 1.0 . .
C C22B 0.70573(15) 0.47068(13) 0.14409(9) 0.0294(4) Uani d . . . 1.0 . .
H H22B 0.704067 0.409737 0.157411 0.035 Uiso calc U . R 1.0 . .
C C23B 0.67313(15) 0.47295(13) 0.08031(9) 0.0331(4) Uani d . . . 1.0 . .
C C24B 0.67450(17) 0.56043(14) 0.05933(10) 0.0388(4) Uani d . . . 1.0 . .
H H24B 0.65095 0.561325 0.015516 0.047 Uiso calc U . R 1.0 C 1
C C26B 0.74472(16) 0.64713(13) 0.16868(9) 0.0346(4) Uani d . . . 1.0 . .
H H26B 0.769723 0.707324 0.198573 0.042 Uiso calc U . R 1.0 D 1
C C27B 0.62827(18) 0.37856(15) 0.03365(10) 0.0413(5) Uani d . . . 1.0 . .
C C25B 0.71136(18) 0.64661(14) 0.10435(10) 0.0408(5) Uani d . P D 0.494(3) E 1
C C28B 0.7317(4) 0.7397(3) 0.07805(19) 0.0337(10) Uiso d . P D 0.494(3) E 1
F F4B 0.8316(4) 0.7990(2) 0.09907(19) 0.0618(9) Uani d U P D 0.494(3) E 1
F F5B 0.6444(4) 0.7861(3) 0.09807(18) 0.0635(10) Uani d U P D 0.494(3) E 1
F F6B 0.7269(4) 0.7294(3) 0.01359(17) 0.0355(7) Uani d . P D 0.494(3) E 1
C C25D 0.71136(18) 0.64661(14) 0.10435(10) 0.0408(5) Uani d . P D 0.234(3) E 2
C C28D 0.6955(4) 0.7457(3) 0.08989(18) 0.0345(10) Uiso d . P D 0.234(3) E 2
F F4D 0.6963(6) 0.7432(6) 0.0250(3) 0.029(2) Uiso d . P D 0.234(3) E 2
F F5D 0.7902(5) 0.8120(4) 0.1165(2) 0.0160(11) Uiso d . P D 0.234(3) E 2
F F6D 0.6004(6) 0.7794(6) 0.1088(4) 0.053(3) Uiso d . P D 0.234(3) E 2
C C25F 0.71136(18) 0.64661(14) 0.10435(10) 0.0408(5) Uani d . P D 0.272(3) E 3
C C28F 0.6955(4) 0.7457(3) 0.08989(18) 0.0345(10) Uiso d . P D 0.272(3) E 3
F F4F 0.7537(5) 0.8250(3) 0.1309(2) 0.0420(13) Uiso d . P D 0.272(3) E 3
F F5F 0.7229(8) 0.7522(7) 0.0305(3) 0.060(3) Uiso d . P D 0.272(3) E 3
F F6F 0.5860(4) 0.7678(4) 0.0933(3) 0.0361(15) Uiso d . P D 0.272(3) E 3
N N1N 0.76152(12) 0.31415(10) 0.28118(8) 0.0284(3) Uani d . . . 1.0 . .
O O1N 0.75378(10) 0.22576(8) 0.28135(6) 0.0312(3) Uani d . . . 1.0 . .
O O2N 0.70597(10) 0.36530(9) 0.32089(7) 0.0404(3) Uani d . . . 1.0 . .
O O3N 0.82355(11) 0.35400(10) 0.24273(8) 0.0423(3) Uani d . . . 1.0 . .
N N1N' 0.24051(11) 0.16113(10) 0.29879(7) 0.0237(3) Uani d . . . 1.0 . .
O O1N' 0.30546(10) 0.09894(8) 0.30621(6) 0.0295(3) Uani d . . . 1.0 . .
O O2N' 0.19712(11) 0.20310(10) 0.34695(6) 0.0366(3) Uani d . . . 1.0 . .
O O3N' 0.22316(11) 0.17740(10) 0.24354(6) 0.0356(3) Uani d . . . 1.0 . .
C C1S 0.6815(6) 0.4981(5) 0.8736(3) 0.0389(16) Uiso d . P D 0.295(2) F 1
H H1S1 0.71369 0.503602 0.918313 0.058 Uiso calc U P R 0.295(2) F 1
H H1S2 0.738202 0.534623 0.849382 0.058 Uiso calc U P R 0.295(2) F 1
H H1S3 0.60954 0.525136 0.87479 0.058 Uiso calc U P R 0.295(2) F 1
C C2S 0.6551(7) 0.3911(6) 0.8400(4) 0.0489(19) Uiso d . P D 0.295(2) F 1
H H2S1 0.727289 0.36314 0.838895 0.059 Uiso calc U P R 0.295(2) F 1
H H2S2 0.598227 0.353624 0.864383 0.059 Uiso calc U P R 0.295(2) F 1
O O1S 0.6089(4) 0.3846(3) 0.7759(2) 0.0358(12) Uiso d . P D 0.295(2) F 1
C C3S 0.5595(10) 0.2885(8) 0.7438(6) 0.045(3) Uiso d . P D 0.295(2) F 1
H H3S1 0.488898 0.264642 0.765382 0.054 Uiso calc U P R 0.295(2) F 1
H H3S2 0.615929 0.244395 0.746894 0.054 Uiso calc U P R 0.295(2) F 1
C C4S 0.5287(9) 0.2867(6) 0.6745(4) 0.046(2) Uiso d . P D 0.295(2) F 1
H H4S1 0.494493 0.219639 0.652831 0.069 Uiso calc U P R 0.295(2) F 1
H H4S2 0.472058 0.32978 0.671586 0.069 Uiso calc U P R 0.295(2) F 1
H H4S3 0.598863 0.30957 0.653131 0.069 Uiso calc U P R 0.295(2) F 1
N N1T 0.6247(6) 0.3031(5) 0.6816(3) 0.0563(17) Uani d . P D 0.499(3) G 2
C C1T 0.5907(5) 0.2986(3) 0.7316(3) 0.0575(14) Uani d . P D 0.499(3) G 2
C C2T 0.5394(8) 0.2894(5) 0.7928(3) 0.085(2) Uani d . P D 0.499(3) G 2
H H2T1 0.458946 0.25376 0.784108 0.128 Uiso calc U P R 0.499(3) G 2
H H2T2 0.539781 0.354758 0.818955 0.128 Uiso calc U P R 0.499(3) G 2
H H2T3 0.584538 0.253388 0.816844 0.128 Uiso calc U P R 0.499(3) G 2
N N1U 0.5883(17) 0.2875(12) 0.6763(7) 0.045(4) Uiso d . P D 0.207(3) H 3
C C1U 0.5907(5) 0.2986(3) 0.7316(3) 0.0575(14) Uani d . P D 0.207(3) H 3
C C2U 0.6045(17) 0.3227(15) 0.8073(7) 0.079(5) Uiso d . P D 0.207(3) H 3
H H2U1 0.683332 0.317319 0.82183 0.118 Uiso calc U P R 0.207(3) H 3
H H2U2 0.547387 0.276389 0.824879 0.118 Uiso calc U P R 0.207(3) H 3
H H2U3 0.591493 0.38957 0.823127 0.118 Uiso calc U P R 0.207(3) H 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2N K1A O1N' . . 161.04(4)
O2N K1A O1A . . 116.12(4)
O1N' K1A O1A . . 80.49(4)
O2N K1A O2A . . 107.14(4)
O1N' K1A O2A . . 71.38(4)
O1A K1A O2A . . 62.22(4)
O2N K1A O6A . . 108.54(4)
O1N' K1A O6A . . 88.11(4)
O1A K1A O6A . . 55.77(3)
O2A K1A O6A . . 116.98(4)
O2N K1A O4A . . 71.34(4)
O1N' K1A O4A . . 92.70(4)
O1A K1A O4A . . 171.92(4)
O2A K1A O4A . . 119.82(4)
O6A K1A O4A . . 120.08(4)
O2N K1A O5A . . 81.86(4)
O1N' K1A O5A . . 99.65(4)
O1A K1A O5A . . 115.59(4)
O2A K1A O5A . . 170.89(4)
O6A K1A O5A . . 59.84(3)
O4A K1A O5A . . 61.03(4)
O2N K1A O3A . . 71.28(4)
O1N' K1A O3A . . 92.20(4)
O1A K1A O3A . . 123.52(4)
O2A K1A O3A . . 62.42(4)
O6A K1A O3A . . 179.17(4)
O4A K1A O3A . . 60.68(4)
O5A K1A O3A . . 120.84(4)
O2N K1A O1N . . 44.95(3)
O1N' K1A O1N . . 139.59(4)
O1A K1A O1N . . 78.28(4)
O2A K1A O1N . . 68.33(4)
O6A K1A O1N . . 107.17(4)
O4A K1A O1N . . 109.80(4)
O5A K1A O1N . . 120.50(4)
O3A K1A O1N . . 72.11(4)
O2N K1A N1N . . 23.42(4)
O1N' K1A N1N . . 152.43(4)
O1A K1A N1N . . 100.37(4)
O2A K1A N1N . . 84.54(4)
O6A K1A N1N . . 115.41(4)
O4A K1A N1N . . 87.68(4)
O5A K1A N1N . . 104.56(4)
O3A K1A N1N . . 64.09(4)
O1N K1A N1N . . 23.04(3)
O2N K1A N1N' . . 140.43(4)
O1N' K1A N1N' . . 22.70(3)
O1A K1A N1N' . . 102.96(4)
O2A K1A N1N' . . 85.01(4)
O6A K1A N1N' . . 98.01(4)
O4A K1A N1N' . . 70.05(4)
O5A K1A N1N' . . 87.03(4)
O3A K1A N1N' . . 82.55(4)
O1N K1A N1N' . . 149.40(4)
N1N K1A N1N' . . 146.15(4)
O2N K1A C8A . . 103.76(4)
O1N' K1A C8A . . 81.88(4)
O1A K1A C8A . . 42.98(4)
O2A K1A C8A . . 22.29(4)
O6A K1A C8A . . 98.72(4)
O4A K1A C8A . . 140.70(5)
O5A K1A C8A . . 158.28(4)
O3A K1A C8A . . 80.56(5)
O1N K1A C8A . . 59.29(4)
N1N K1A C8A . . 80.51(4)
N1N' K1A C8A . . 100.48(4)
C4A O1A C7A . . 119.85(14)
C4A O1A K1A . . 124.59(9)
C7A O1A K1A . . 115.53(11)
C8A O2A C9A . . 111.61(15)
C8A O2A K1A . . 109.12(10)
C9A O2A K1A . . 111.33(11)
C10A O3A C11A . . 111.65(15)
C10A O3A K1A . . 110.57(11)
C11A O3A K1A . . 112.93(11)
C13A O4A C12A . . 112.32(14)
C13A O4A K1A . . 111.19(10)
C12A O4A K1A . . 113.74(11)
C15A O5A C14A . . 110.82(13)
C15A O5A K1A . . 107.93(9)
C14A O5A K1A . . 113.21(10)
C3A O6A C16A . . 115.73(13)
C3A O6A K1A . . 122.40(9)
C16A O6A K1A . . 118.59(9)
C17A N1A C1A . . 122.00(14)
C17A N1A H1NA . . 117.6(14)
C1A N1A H1NA . . 120.3(14)
C18A N2A C21A . . 127.42(15)
C18A N2A H2NA . . 116.3(13)
C21A N2A H2NA . . 116.2(13)
C6A C1A C2A . . 120.53(16)
C6A C1A N1A . . 120.94(15)
C2A C1A N1A . . 118.52(15)
C3A C2A C1A . . 120.10(15)
C3A C2A H2A . . 120.0
C1A C2A H2A . . 120.0
C2A C3A O6A . . 123.80(14)
C2A C3A C4A . . 120.06(15)
O6A C3A C4A . . 116.13(15)
O1A C4A C5A . . 126.04(15)
O1A C4A C3A . . 114.93(14)
C5A C4A C3A . . 118.99(16)
C4A C5A C6A . . 120.78(15)
C4A C5A H5A . . 119.6
C6A C5A H5A . . 119.6
C1A C6A C5A . . 119.53(15)
C1A C6A H6A . . 120.2
C5A C6A H6A . . 120.2
O1A C7A C8A . . 109.55(15)
O1A C7A H7AA . . 109.8
C8A C7A H7AA . . 109.8
O1A C7A H7AB . . 109.8
C8A C7A H7AB . . 109.8
H7AA C7A H7AB . . 108.2
O2A C8A C7A . . 111.01(16)
O2A C8A K1A . . 48.59(8)
C7A C8A K1A . . 82.24(10)
O2A C8A H8AA . . 109.4
C7A C8A H8AA . . 109.4
K1A C8A H8AA . . 84.2
O2A C8A H8AB . . 109.4
C7A C8A H8AB . . 109.4
K1A C8A H8AB . . 158.0
H8AA C8A H8AB . . 108.0
O2A C9A C10A . . 109.55(16)
O2A C9A H9AA . . 109.8
C10A C9A H9AA . . 109.8
O2A C9A H9AB . . 109.8
C10A C9A H9AB . . 109.8
H9AA C9A H9AB . . 108.2
O3A C10A C9A . . 109.85(16)
O3A C10A H10A . . 109.7
C9A C10A H10A . . 109.7
O3A C10A H10B . . 109.7
C9A C10A H10B . . 109.7
H10A C10A H10B . . 108.2
O3A C11A C12A . . 109.45(16)
O3A C11A H11A . . 109.8
C12A C11A H11A . . 109.8
O3A C11A H11B . . 109.8
C12A C11A H11B . . 109.8
H11A C11A H11B . . 108.2
O4A C12A C11A . . 108.36(16)
O4A C12A H12A . . 110.0
C11A C12A H12A . . 110.0
O4A C12A H12B . . 110.0
C11A C12A H12B . . 110.0
H12A C12A H12B . . 108.4
O4A C13A C14A . . 107.97(15)
O4A C13A H13A . . 110.1
C14A C13A H13A . . 110.1
O4A C13A H13B . . 110.1
C14A C13A H13B . . 110.1
H13A C13A H13B . . 108.4
O5A C14A C13A . . 109.01(14)
O5A C14A H14A . . 109.9
C13A C14A H14A . . 109.9
O5A C14A H14B . . 109.9
C13A C14A H14B . . 109.9
H14A C14A H14B . . 108.3
O5A C15A C16A . . 108.96(13)
O5A C15A K1A . . 49.52(7)
C16A C15A K1A . . 84.88(9)
O5A C15A H15A . . 109.9
C16A C15A H15A . . 109.9
K1A C15A H15A . . 79.2
O5A C15A H15B . . 109.9
C16A C15A H15B . . 109.9
K1A C15A H15B . . 158.8
H15A C15A H15B . . 108.3
O6A C16A C15A . . 108.31(14)
O6A C16A H16A . . 110.0
C15A C16A H16A . . 110.0
O6A C16A H16B . . 110.0
C15A C16A H16B . . 110.0
H16A C16A H16B . . 108.4
N1A C17A C18A . . 134.22(16)
N1A C17A C20A . . 133.99(16)
C18A C17A C20A . . 91.75(14)
N2A C18A C17A . . 129.42(15)
N2A C18A C19A . . 138.31(16)
C17A C18A C19A . . 92.27(14)
O8A C19A C18A . . 137.95(17)
O8A C19A C20A . . 134.14(16)
C18A C19A C20A . . 87.87(13)
O7A C20A C17A . . 136.78(17)
O7A C20A C19A . . 135.21(17)
C17A C20A C19A . . 88.00(13)
C26A C21A C22A . . 119.29(16)
C26A C21A N2A . . 122.64(15)
C22A C21A N2A . . 118.05(15)
C23A C22A C21A . . 120.16(16)
C23A C22A H22A . . 119.9
C21A C22A H22A . . 119.9
C24A C23A C22A . . 121.01(17)
C24A C23A C27E . . 119.43(17)
C22A C23A C27E . . 119.54(16)
C24A C23A C27A . . 119.43(17)
C22A C23A C27A . . 119.54(16)
C24A C23A C27C . . 119.43(17)
C22A C23A C27C . . 119.54(16)
C25A C24A C23A . . 118.10(17)
C25A C24A H24A . . 121.0
C23A C24A H24A . . 121.0
C24A C25A C26A . . 122.07(17)
C24A C25A C28E . . 119.43(18)
C26A C25A C28E . . 118.50(18)
C24A C25A C28A . . 119.43(18)
C26A C25A C28A . . 118.50(18)
C24A C25A C28C . . 119.43(18)
C26A C25A C28C . . 118.50(18)
C25A C26A C21A . . 119.36(17)
C25A C26A H26A . . 120.3
C21A C26A H26A . . 120.3
F3A C27A F2A . . 109.8(3)
F3A C27A F1A . . 105.4(3)
F2A C27A F1A . . 103.7(3)
F3A C27A C23A . . 115.8(3)
F2A C27A C23A . . 113.49(18)
F1A C27A C23A . . 107.5(2)
F1C C27C F3C . . 109.4(6)
F1C C27C F2C . . 106.3(5)
F3C C27C F2C . . 104.5(5)
F1C C27C C23A . . 115.5(3)
F3C C27C C23A . . 109.6(5)
F2C C27C C23A . . 111.0(3)
F3E C27E F2E . . 111.7(6)
F3E C27E F1E . . 100.0(6)
F2E C27E F1E . . 102.3(6)
F3E C27E C23A . . 119.3(3)
F2E C27E C23A . . 112.9(5)
F1E C27E C23A . . 108.3(3)
F5A C28A F6A . . 108.2(3)
F5A C28A F4A . . 108.9(3)
F6A C28A F4A . . 103.8(4)
F5A C28A C25A . . 113.93(19)
F6A C28A C25A . . 110.9(2)
F4A C28A C25A . . 110.7(2)
F4C C28C F5C . . 111.1(6)
F4C C28C F6C . . 104.2(4)
F5C C28C F6C . . 97.1(5)
F4C C28C C25A . . 117.9(5)
F5C C28C C25A . . 112.4(7)
F6C C28C C25A . . 111.9(3)
F5E C28E F6E . . 109.4(9)
F5E C28E F4E . . 114.7(7)
F6E C28E F4E . . 99.0(8)
F5E C28E C25A . . 116.4(7)
F6E C28E C25A . . 110.5(8)
F4E C28E C25A . . 105.5(3)
O3B K1B O6B . . 163.65(4)
O3B K1B O4B . . 63.01(4)
O6B K1B O4B . . 122.72(4)
O3B K1B O2B . . 63.51(4)
O6B K1B O2B . . 114.90(4)
O4B K1B O2B . . 122.06(4)
O3B K1B O5B . . 119.35(4)
O6B K1B O5B . . 62.93(3)
O4B K1B O5B . . 59.88(4)
O2B K1B O5B . . 176.64(4)
O3B K1B O1B . . 123.01(4)
O6B K1B O1B . . 54.92(3)
O4B K1B O1B . . 167.97(4)
O2B K1B O1B . . 60.43(3)
O5B K1B O1B . . 117.04(3)
O3B K1B O2N' . 2_666 115.15(4)
O6B K1B O2N' . 2_666 81.18(4)
O4B K1B O2N' . 2_666 79.17(4)
O2B K1B O2N' . 2_666 105.07(4)
O5B K1B O2N' . 2_666 72.30(4)
O1B K1B O2N' . 2_666 88.81(4)
O3B K1B O1N . 2_766 96.98(4)
O6B K1B O1N . 2_766 68.10(4)
O4B K1B O1N . 2_766 94.26(4)
O2B K1B O1N . 2_766 112.71(4)
O5B K1B O1N . 2_766 69.22(3)
O1B K1B O1N . 2_766 95.15(3)
O2N' K1B O1N 2_666 2_766 138.54(4)
O3B K1B O3N' . 2_666 71.85(4)
O6B K1B O3N' . 2_666 124.46(4)
O4B K1B O3N' . 2_666 63.87(4)
O2B K1B O3N' . 2_666 79.87(4)
O5B K1B O3N' . 2_666 99.21(4)
O1B K1B O3N' . 2_666 106.82(4)
O2N' K1B O3N' 2_666 2_666 43.91(4)
O1N K1B O3N' 2_766 2_666 158.02(4)
O3B K1B O3N . 2_766 84.73(4)
O6B K1B O3N . 2_766 79.71(4)
O4B K1B O3N . 2_766 124.06(4)
O2B K1B O3N . 2_766 70.20(4)
O5B K1B O3N . 2_766 111.30(4)
O1B K1B O3N . 2_766 67.93(4)
O2N' K1B O3N 2_666 2_766 155.72(4)
O1N K1B O3N 2_766 2_766 43.15(3)
O3N' K1B O3N 2_666 2_766 148.06(4)
O3B K1B N1N . 2_766 98.79(4)
O6B K1B N1N . 2_766 64.86(4)
O4B K1B N1N . 2_766 115.62(4)
O2B K1B N1N . 2_766 92.88(4)
O5B K1B N1N . 2_766 88.42(4)
O1B K1B N1N . 2_766 74.94(3)
O2N' K1B N1N 2_666 2_766 145.85(4)
O1N K1B N1N 2_766 2_766 22.95(3)
O3N' K1B N1N 2_666 2_766 169.99(4)
O3N K1B N1N 2_766 2_766 23.08(4)
O3B K1B N1N' . 2_666 92.71(4)
O6B K1B N1N' . 2_666 103.59(4)
O4B K1B N1N' . 2_666 65.65(3)
O2B K1B N1N' . 2_666 96.56(4)
O5B K1B N1N' . 2_666 81.73(3)
O1B K1B N1N' . 2_666 102.76(3)
O2N' K1B N1N' 2_666 2_666 22.46(3)
O1N K1B N1N' 2_766 2_666 150.50(4)
O3N' K1B N1N' 2_666 2_666 22.47(3)
O3N K1B N1N' 2_766 2_666 166.26(4)
N1N K1B N1N' 2_766 2_666 167.54(4)
C4B O1B C7B . . 116.32(12)
C4B O1B K1B . . 112.40(9)
C7B O1B K1B . . 114.90(9)
C8B O2B C9B . . 111.88(13)
C8B O2B K1B . . 113.56(10)
C9B O2B K1B . . 108.57(10)
C10B O3B C11B . . 111.45(14)
C10B O3B K1B . . 111.43(10)
C11B O3B K1B . . 112.27(10)
C13B O4B C12B . . 112.94(13)
C13B O4B K1B . . 118.03(10)
C12B O4B K1B . . 111.13(10)
C14B O5B C15B . . 113.77(13)
C14B O5B K1B . . 111.39(10)
C15B O5B K1B . . 109.45(9)
C3B O6B C16B . . 118.52(12)
C3B O6B K1B . . 113.82(9)
C16B O6B K1B . . 112.06(9)
C17B N1B C1B . . 125.97(14)
C17B N1B H1NB . . 118.8(13)
C1B N1B H1NB . . 114.8(13)
C18B N2B C21B . . 128.42(15)
C18B N2B H2NB . . 116.2(15)
C21B N2B H2NB . . 115.4(15)
C6B C1B C2B . . 121.10(15)
C6B C1B N1B . . 119.09(14)
C2B C1B N1B . . 119.75(15)
C3B C2B C1B . . 119.29(15)
C3B C2B H2B . . 120.4
C1B C2B H2B . . 120.4
O6B C3B C2B . . 124.84(14)
O6B C3B C4B . . 114.95(14)
C2B C3B C4B . . 120.17(14)
O6B C3B K1B . . 45.37(7)
C2B C3B K1B . . 145.66(11)
C4B C3B K1B . . 81.13(9)
O1B C4B C5B . . 124.93(15)
O1B C4B C3B . . 115.48(13)
C5B C4B C3B . . 119.57(15)
C4B C5B C6B . . 120.23(15)
C4B C5B H5B . . 119.9
C6B C5B H5B . . 119.9
C1B C6B C5B . . 119.50(14)
C1B C6B H6B . . 120.2
C5B C6B H6B . . 120.2
O1B C7B C8B . . 108.15(14)
O1B C7B H7BA . . 110.1
C8B C7B H7BA . . 110.1
O1B C7B H7BB . . 110.1
C8B C7B H7BB . . 110.1
H7BA C7B H7BB . . 108.4
O2B C8B C7B . . 109.00(14)
O2B C8B H8BA . . 109.9
C7B C8B H8BA . . 109.9
O2B C8B H8BB . . 109.9
C7B C8B H8BB . . 109.9
H8BA C8B H8BB . . 108.3
O2B C9B C10B . . 108.47(15)
O2B C9B K1B . . 48.71(8)
C10B C9B K1B . . 78.27(10)
O2B C9B H9BA . . 110.0
C10B C9B H9BA . . 110.0
K1B C9B H9BA . . 86.3
O2B C9B H9BB . . 110.0
C10B C9B H9BB . . 110.0
K1B C9B H9BB . . 158.3
H9BA C9B H9BB . . 108.4
O3B C10B C9B . . 109.28(16)
O3B C10B K1B . . 46.47(8)
C9B C10B K1B . . 77.01(10)
O3B C10B H10C . . 109.8
C9B C10B H10C . . 109.8
K1B C10B H10C . . 91.2
O3B C10B H10D . . 109.8
C9B C10B H10D . . 109.8
K1B C10B H10D . . 154.6
H10C C10B H10D . . 108.3
O3B C11B C12B . . 110.01(15)
O3B C11B K1B . . 45.81(8)
C12B C11B K1B . . 78.08(10)
O3B C11B H11C . . 109.7
C12B C11B H11C . . 109.7
K1B C11B H11C . . 153.9
O3B C11B H11D . . 109.7
C12B C11B H11D . . 109.7
K1B C11B H11D . . 91.5
H11C C11B H11D . . 108.2
O4B C12B C11B . . 109.44(14)
O4B C12B H12C . . 109.8
C11B C12B H12C . . 109.8
O4B C12B H12D . . 109.8
C11B C12B H12D . . 109.8
H12C C12B H12D . . 108.2
O4B C13B C14B . . 108.89(13)
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 . . 107.74(14)
O5B C14B H14C . . 110.2
C13B C14B H14C . . 110.2
O5B C14B H14D . . 110.2
C13B C14B H14D . . 110.2
H14C C14B H14D . . 108.5
O5B C15B C16B . . 106.93(13)
O5B C15B H15C . . 110.3
C16B C15B H15C . . 110.3
O5B C15B H15D . . 110.3
C16B C15B H15D . . 110.3
H15C C15B H15D . . 108.6
O6B C16B C15B . . 111.53(13)
O6B C16B H16C . . 109.3
C15B C16B H16C . . 109.3
O6B C16B H16D . . 109.3
C15B C16B H16D . . 109.3
H16C C16B H16D . . 108.0
N1B C17B C18B . . 131.82(15)
N1B C17B C20B . . 136.42(16)
C18B C17B C20B . . 91.57(14)
N2B C18B C17B . . 128.70(15)
N2B C18B C19B . . 138.80(16)
C17B C18B C19B . . 92.45(14)
O8B C19B C18B . . 137.51(18)
O8B C19B C20B . . 134.25(16)
C18B C19B C20B . . 88.10(13)
O7B C20B C17B . . 136.68(18)
O7B C20B C19B . . 135.50(17)
C17B C20B C19B . . 87.79(13)
C26B C21B C22B . . 119.73(17)
C26B C21B N2B . . 123.13(16)
C22B C21B N2B . . 117.14(16)
C23B C22B C21B . . 119.58(17)
C23B C22B H22B . . 120.2
C21B C22B H22B . . 120.2
C22B C23B C24B . . 121.67(17)
C22B C23B C27B . . 119.23(17)
C24B C23B C27B . . 119.00(18)
C23B C24B C25F . . 117.75(18)
C23B C24B C25B . . 117.75(18)
C23B C24B C25D . . 117.75(18)
C23B C24B H24B . . 121.1
C25B C24B H24B . . 121.1
C25F C26B C21B . . 119.11(17)
C25D C26B C21B . . 119.11(17)
C25B C26B C21B . . 119.11(17)
C25B C26B H26B . . 120.4
C21B C26B H26B . . 120.4
F1B C27B F3B . . 106.86(17)
F1B C27B F2B . . 105.60(17)
F3B C27B F2B . . 106.01(17)
F1B C27B C23B . . 113.19(17)
F3B C27B C23B . . 113.18(17)
F2B C27B C23B . . 111.44(16)
C24B C25B C26B . . 122.15(18)
C24B C25B C28B . . 116.7(2)
C26B C25B C28B . . 120.5(2)
F4B C28B F6B . . 105.5(4)
F4B C28B F5B . . 108.4(4)
F6B C28B F5B . . 105.8(4)
F4B C28B C25B . . 114.8(3)
F6B C28B C25B . . 116.2(3)
F5B C28B C25B . . 105.6(3)
C24B C25D C26B . . 122.15(18)
C24B C25D C28D . . 121.6(2)
C26B C25D C28D . . 115.2(2)
F6D C28D F4D . . 106.0(5)
F6D C28D F5D . . 109.2(5)
F4D C28D F5D . . 105.4(4)
F6D C28D C25D . . 118.1(5)
F4D C28D C25D . . 109.9(4)
F5D C28D C25D . . 107.6(3)
C24B C25F C26B . . 122.15(18)
C24B C25F C28F . . 121.6(2)
C26B C25F C28F . . 115.2(2)
F5F C28F F4F . . 108.4(5)
F5F C28F F6F . . 104.3(5)
F4F C28F F6F . . 98.8(4)
F5F C28F C25F . . 110.4(5)
F4F C28F C25F . . 116.3(3)
F6F C28F C25F . . 117.3(4)
O1N N1N O3N . . 121.14(15)
O1N N1N O2N . . 119.65(15)
O3N N1N O2N . . 119.21(14)
O1N N1N K1A . . 66.40(8)
O3N N1N K1A . . 154.03(11)
O2N N1N K1A . . 59.83(8)
O1N N1N K1B . 2_766 65.96(8)
O3N N1N K1B . 2_766 69.67(8)
O2N N1N K1B . 2_766 139.92(10)
K1A N1N K1B . 2_766 129.79(5)
N1N O1N K1A . . 90.56(9)
N1N O1N K1B . 2_766 91.09(9)
K1A O1N K1B . 2_766 163.56(5)
N1N O2N K1A . . 96.74(9)
N1N O3N K1B . 2_766 87.25(9)
O3N' N1N' O2N' . . 121.86(14)
O3N' N1N' O1N' . . 118.84(14)
O2N' N1N' O1N' . . 119.30(14)
O3N' N1N' K1B . 2_666 64.20(8)
O2N' N1N' K1B . 2_666 62.39(8)
O1N' N1N' K1B . 2_666 157.69(9)
O3N' N1N' K1A . . 104.85(9)
O2N' N1N' K1A . . 106.52(9)
O1N' N1N' K1A . . 56.14(7)
K1B N1N' K1A 2_666 . 146.16(4)
N1N' O1N' K1A . . 101.15(8)
N1N' O2N' K1B . 2_666 95.15(9)
N1N' O3N' K1B . 2_666 93.33(9)
C2S C1S H1S1 . . 109.5
C2S C1S H1S2 . . 109.5
H1S1 C1S H1S2 . . 109.5
C2S C1S H1S3 . . 109.5
H1S1 C1S H1S3 . . 109.5
H1S2 C1S H1S3 . . 109.5
O1S C2S C1S . . 108.7(6)
O1S C2S H2S1 . . 110.0
C1S C2S H2S1 . . 110.0
O1S C2S H2S2 . . 110.0
C1S C2S H2S2 . . 110.0
H2S1 C2S H2S2 . . 108.3
C2S O1S C3S . . 114.1(7)
O1S C3S C4S . . 110.3(9)
O1S C3S H3S1 . . 109.6
C4S C3S H3S1 . . 109.6
O1S C3S H3S2 . . 109.6
C4S C3S H3S2 . . 109.6
H3S1 C3S H3S2 . . 108.1
C3S C4S H4S1 . . 109.5
C3S C4S H4S2 . . 109.5
H4S1 C4S H4S2 . . 109.5
C3S C4S H4S3 . . 109.5
H4S1 C4S H4S3 . . 109.5
H4S2 C4S H4S3 . . 109.5
N1T C1T C2T . . 175.8(8)
C1T C2T H2T1 . . 109.5
C1T C2T H2T2 . . 109.5
H2T1 C2T H2T2 . . 109.5
C1T C2T H2T3 . . 109.5
H2T1 C2T H2T3 . . 109.5
H2T2 C2T H2T3 . . 109.5
N1U C1U C2U . . 174.1(13)
C1U C2U H2U1 . . 109.5
C1U C2U H2U2 . . 109.5
H2U1 C2U H2U2 . . 109.5
C1U C2U H2U3 . . 109.5
H2U1 C2U H2U3 . . 109.5
H2U2 C2U H2U3 . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1A O2N . 2.7503(13)
K1A O1N' . 2.7590(12)
K1A O1A . 2.7650(13)
K1A O2A . 2.7833(13)
K1A O6A . 2.7891(13)
K1A O4A . 2.8112(14)
K1A O5A . 2.8125(12)
K1A O3A . 2.8234(14)
K1A O1N . 2.8950(13)
K1A N1N . 3.1591(15)
K1A N1N' . 3.2596(13)
K1A C8A . 3.5064(19)
O1A C4A . 1.378(2)
O1A C7A . 1.435(2)
O2A C8A . 1.408(2)
O2A C9A . 1.430(2)
O3A C10A . 1.419(2)
O3A C11A . 1.427(2)
O4A C13A . 1.414(2)
O4A C12A . 1.422(2)
O5A C15A . 1.418(2)
O5A C14A . 1.432(2)
O6A C3A . 1.3771(19)
O6A C16A . 1.4368(19)
O7A C20A . 1.210(2)
O8A C19A . 1.220(2)
N1A C17A . 1.328(2)
N1A C1A . 1.430(2)
N1A H1NA . 0.85(2)
N2A C18A . 1.356(2)
N2A C21A . 1.399(2)
N2A H2NA . 0.85(2)
C1A C6A . 1.375(2)
C1A C2A . 1.392(2)
C2A C3A . 1.376(2)
C2A H2A . 0.95
C3A C4A . 1.409(2)
C4A C5A . 1.384(2)
C5A C6A . 1.393(2)
C5A H5A . 0.95
C6A H6A . 0.95
C7A C8A . 1.501(3)
C7A H7AA . 0.99
C7A H7AB . 0.99
C8A H8AA . 0.99
C8A H8AB . 0.99
C9A C10A . 1.495(3)
C9A H9AA . 0.99
C9A H9AB . 0.99
C10A H10A . 0.99
C10A H10B . 0.99
C11A C12A . 1.491(3)
C11A H11A . 0.99
C11A H11B . 0.99
C12A H12A . 0.99
C12A H12B . 0.99
C13A C14A . 1.492(3)
C13A H13A . 0.99
C13A H13B . 0.99
C14A H14A . 0.99
C14A H14B . 0.99
C15A C16A . 1.498(2)
C15A H15A . 0.99
C15A H15B . 0.99
C16A H16A . 0.99
C16A H16B . 0.99
C17A C18A . 1.402(2)
C17A C20A . 1.483(2)
C18A C19A . 1.478(2)
C19A C20A . 1.507(3)
C21A C26A . 1.393(2)
C21A C22A . 1.393(2)
C22A C23A . 1.388(2)
C22A H22A . 0.95
C23A C24A . 1.386(3)
C23A C27E . 1.495(3)
C23A C27A . 1.495(3)
C23A C27C . 1.495(3)
C24A C25A . 1.383(3)
C24A H24A . 0.95
C25A C26A . 1.385(3)
C25A C28E . 1.504(3)
C25A C28A . 1.504(3)
C25A C28C . 1.504(3)
C26A H26A . 0.95
C27A F3A . 1.297(4)
C27A F2A . 1.318(3)
C27A F1A . 1.395(4)
C27C F1C . 1.307(7)
C27C F3C . 1.319(10)
C27C F2C . 1.377(6)
C27E F3E . 1.254(7)
C27E F2E . 1.311(8)
C27E F1E . 1.478(8)
C28A F5A . 1.285(3)
C28A F6A . 1.366(4)
C28A F4A . 1.384(4)
C28C F4C . 1.255(8)
C28C F5C . 1.327(10)
C28C F6C . 1.475(6)
C28E F5E . 1.210(11)
C28E F6E . 1.358(12)
C28E F4E . 1.453(7)
K1B O3B . 2.7406(13)
K1B O6B . 2.7498(12)
K1B O4B . 2.7733(12)
K1B O2B . 2.7758(12)
K1B O5B . 2.8277(12)
K1B O1B . 2.8402(12)
K1B O2N' 2_666 2.8693(14)
K1B O1N 2_766 2.8968(13)
K1B O3N' 2_666 2.9084(14)
K1B O3N 2_766 2.9772(14)
K1B N1N 2_766 3.1714(14)
K1B N1N' 2_666 3.2249(14)
F1B C27B . 1.331(2)
F2B C27B . 1.342(2)
F3B C27B . 1.335(2)
O1B C4B . 1.3763(19)
O1B C7B . 1.432(2)
O2B C8B . 1.425(2)
O2B C9B . 1.427(2)
O3B C10B . 1.422(2)
O3B C11B . 1.427(2)
O4B C13B . 1.422(2)
O4B C12B . 1.423(2)
O5B C14B . 1.421(2)
O5B C15B . 1.428(2)
O6B C3B . 1.3728(18)
O6B C16B . 1.4469(19)
O7B C20B . 1.209(2)
O8B C19B . 1.224(2)
N1B C17B . 1.327(2)
N1B C1B . 1.422(2)
N1B H1NB . 0.84(2)
N2B C18B . 1.352(2)
N2B C21B . 1.397(2)
N2B H2NB . 0.82(2)
C1B C6B . 1.377(2)
C1B C2B . 1.394(2)
C2B C3B . 1.379(2)
C2B H2B . 0.95
C3B C4B . 1.406(2)
C4B C5B . 1.384(2)
C5B C6B . 1.393(2)
C5B H5B . 0.95
C6B H6B . 0.95
C7B C8B . 1.502(2)
C7B H7BA . 0.99
C7B H7BB . 0.99
C8B H8BA . 0.99
C8B H8BB . 0.99
C9B C10B . 1.503(3)
C9B H9BA . 0.99
C9B H9BB . 0.99
C10B H10C . 0.99
C10B H10D . 0.99
C11B C12B . 1.495(3)
C11B H11C . 0.99
C11B H11D . 0.99
C12B H12C . 0.99
C12B H12D . 0.99
C13B C14B . 1.499(3)
C13B H13C . 0.99
C13B H13D . 0.99
C14B H14C . 0.99
C14B H14D . 0.99
C15B C16B . 1.506(2)
C15B H15C . 0.99
C15B H15D . 0.99
C16B H16C . 0.99
C16B H16D . 0.99
C17B C18B . 1.404(2)
C17B C20B . 1.485(2)
C18B C19B . 1.470(2)
C19B C20B . 1.509(3)
C21B C26B . 1.388(2)
C21B C22B . 1.396(2)
C22B C23B . 1.381(3)
C22B H22B . 0.95
C23B C24B . 1.384(3)
C23B C27B . 1.498(3)
C24B C25F . 1.385(3)
C24B C25B . 1.385(3)
C24B C25D . 1.385(3)
C24B H24B . 0.95
C26B C25F . 1.385(3)
C26B C25D . 1.385(3)
C26B C25B . 1.385(3)
C26B H26B . 0.95
C25B C28B . 1.502(4)
C28B F4B . 1.323(4)
C28B F6B . 1.325(5)
C28B F5B . 1.341(5)
C25D C28D . 1.526(4)
C28D F6D . 1.325(7)
C28D F4D . 1.348(6)
C28D F5D . 1.349(5)
C25F C28F . 1.526(4)
C28F F5F . 1.306(7)
C28F F4F . 1.339(5)
C28F F6F . 1.368(6)
N1N O1N . 1.2367(18)
N1N O3N . 1.244(2)
N1N O2N . 1.2646(19)
N1N' O3N' . 1.2347(18)
N1N' O2N' . 1.2371(18)
N1N' O1N' . 1.2823(17)
C1S C2S . 1.516(9)
C1S H1S1 . 0.98
C1S H1S2 . 0.98
C1S H1S3 . 0.98
C2S O1S . 1.409(8)
C2S H2S1 . 0.99
C2S H2S2 . 0.99
O1S C3S . 1.411(11)
C3S C4S . 1.474(13)
C3S H3S1 . 0.99
C3S H3S2 . 0.99
C4S H4S1 . 0.98
C4S H4S2 . 0.98
C4S H4S3 . 0.98
N1T C1T . 1.137(8)
C1T C2T . 1.446(7)
C2T H2T1 . 0.98
C2T H2T2 . 0.98
C2T H2T3 . 0.98
N1U C1U . 1.133(14)
C1U C2U . 1.551(14)
C2U H2U1 . 0.98
C2U H2U2 . 0.98
C2U H2U3 . 0.98
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1A H1NA O1N' 2_656 0.85(2) 2.01(2) 2.8134(19) 158.8(19)
N2A H2NA O1N' 2_656 0.85(2) 2.02(2) 2.8377(19) 160.0(18)
N1B H1NB O2N . 0.84(2) 1.97(2) 2.7952(19) 163.9(19)
N2B H2NB O2N . 0.82(2) 2.51(2) 3.209(2) 144.4(19)
N2B H2NB O3N . 0.82(2) 2.15(2) 2.934(2) 160.(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C17A N1A C1A C6A . . 130.12(17)
C17A N1A C1A C2A . . -51.2(2)
C6A C1A C2A C3A . . -0.3(2)
N1A C1A C2A C3A . . -179.03(15)
C1A C2A C3A O6A . . 178.43(15)
C1A C2A C3A C4A . . -0.8(2)
C16A O6A C3A C2A . . -1.8(2)
K1A O6A C3A C2A . . 157.40(12)
C16A O6A C3A C4A . . 177.44(14)
K1A O6A C3A C4A . . -23.30(18)
C7A O1A C4A C5A . . 17.6(3)
K1A O1A C4A C5A . . -160.53(13)
C7A O1A C4A C3A . . -164.91(16)
K1A O1A C4A C3A . . 16.97(19)
C2A C3A C4A O1A . . -176.38(15)
O6A C3A C4A O1A . . 4.3(2)
C2A C3A C4A C5A . . 1.3(2)
O6A C3A C4A C5A . . -178.01(14)
O1A C4A C5A C6A . . 176.75(16)
C3A C4A C5A C6A . . -0.7(2)
C2A C1A C6A C5A . . 0.9(2)
N1A C1A C6A C5A . . 179.64(15)
C4A C5A C6A C1A . . -0.5(2)
C4A O1A C7A C8A . . -142.45(16)
K1A O1A C7A C8A . . 35.82(19)
C9A O2A C8A C7A . . -178.66(15)
K1A O2A C8A C7A . . 57.88(16)
C9A O2A C8A K1A . . 123.47(15)
O1A C7A C8A O2A . . -64.7(2)
O1A C7A C8A K1A . . -24.86(13)
C8A O2A C9A C10A . . -173.53(15)
K1A O2A C9A C10A . . -51.33(16)
C11A O3A C10A C9A . . -176.45(15)
K1A O3A C10A C9A . . -49.82(17)
O2A C9A C10A O3A . . 70.79(19)
C10A O3A C11A C12A . . 174.95(15)
K1A O3A C11A C12A . . 49.61(17)
C13A O4A C12A C11A . . 178.07(15)
K1A O4A C12A C11A . . 50.67(17)
O3A C11A C12A O4A . . -68.06(19)
C12A O4A C13A C14A . . 174.75(14)
K1A O4A C13A C14A . . -56.51(14)
C15A O5A C14A C13A . . -167.58(15)
K1A O5A C14A C13A . . -46.16(16)
O4A C13A C14A O5A . . 70.39(18)
C14A O5A C15A C16A . . -170.19(14)
K1A O5A C15A C16A . . 65.34(14)
C14A O5A C15A K1A . . 124.47(14)
C3A O6A C16A C15A . . -171.99(13)
K1A O6A C16A C15A . . 27.93(16)
O5A C15A C16A O6A . . -63.06(17)
K1A C15A C16A O6A . . -19.11(11)
C1A N1A C17A C18A . . 166.70(17)
C1A N1A C17A C20A . . -16.5(3)
C21A N2A C18A C17A . . -169.93(16)
C21A N2A C18A C19A . . 8.9(3)
N1A C17A C18A N2A . . -5.6(3)
C20A C17A C18A N2A . . 176.74(17)
N1A C17A C18A C19A . . 175.17(19)
C20A C17A C18A C19A . . -2.51(13)
N2A C18A C19A O8A . . 5.6(4)
C17A C18A C19A O8A . . -175.3(2)
N2A C18A C19A C20A . . -176.7(2)
C17A C18A C19A C20A . . 2.47(13)
N1A C17A C20A O7A . . 5.4(4)
C18A C17A C20A O7A . . -177.0(2)
N1A C17A C20A C19A . . -175.23(19)
C18A C17A C20A C19A . . 2.46(13)
O8A C19A C20A O7A . . -5.0(4)
C18A C19A C20A O7A . . 177.1(2)
O8A C19A C20A C17A . . 175.6(2)
C18A C19A C20A C17A . . -2.33(12)
C18A N2A C21A C26A . . -3.3(3)
C18A N2A C21A C22A . . 175.57(16)
C26A C21A C22A C23A . . -0.9(3)
N2A C21A C22A C23A . . -179.72(16)
C21A C22A C23A C24A . . 0.9(3)
C21A C22A C23A C27E . . 179.15(17)
C21A C22A C23A C27A . . 179.15(17)
C21A C22A C23A C27C . . 179.15(17)
C22A C23A C24A C25A . . 0.0(3)
C27E C23A C24A C25A . . -178.30(18)
C27A C23A C24A C25A . . -178.30(18)
C27C C23A C24A C25A . . -178.30(18)
C23A C24A C25A C26A . . -0.9(3)
C23A C24A C25A C28E . . 179.45(19)
C23A C24A C25A C28A . . 179.45(19)
C23A C24A C25A C28C . . 179.45(19)
C24A C25A C26A C21A . . 0.9(3)
C28E C25A C26A C21A . . -179.41(18)
C28A C25A C26A C21A . . -179.41(18)
C28C C25A C26A C21A . . -179.41(18)
C22A C21A C26A C25A . . 0.0(3)
N2A C21A C26A C25A . . 178.79(16)
C24A C23A C27A F3A . . -20.2(4)
C22A C23A C27A F3A . . 161.5(3)
C24A C23A C27A F2A . . -148.7(3)
C22A C23A C27A F2A . . 33.0(3)
C24A C23A C27A F1A . . 97.3(3)
C22A C23A C27A F1A . . -81.0(3)
C24A C23A C27C F1C . . 123.3(4)
C22A C23A C27C F1C . . -55.0(5)
C24A C23A C27C F3C . . -0.7(6)
C22A C23A C27C F3C . . -179.0(5)
C24A C23A C27C F2C . . -115.7(5)
C22A C23A C27C F2C . . 66.0(5)
C24A C23A C27E F3E . . 161.5(6)
C22A C23A C27E F3E . . -16.8(6)
C24A C23A C27E F2E . . 27.3(6)
C22A C23A C27E F2E . . -151.0(6)
C24A C23A C27E F1E . . -85.2(5)
C22A C23A C27E F1E . . 96.5(5)
C24A C25A C28A F5A . . -155.7(3)
C26A C25A C28A F5A . . 24.7(4)
C24A C25A C28A F6A . . 82.0(3)
C26A C25A C28A F6A . . -97.7(3)
C24A C25A C28A F4A . . -32.6(4)
C26A C25A C28A F4A . . 147.7(3)
C24A C25A C28C F4C . . -66.2(5)
C26A C25A C28C F4C . . 114.1(5)
C24A C25A C28C F5C . . 65.0(5)
C26A C25A C28C F5C . . -114.7(5)
C24A C25A C28C F6C . . 173.0(3)
C26A C25A C28C F6C . . -6.7(4)
C24A C25A C28E F5E . . 108.5(7)
C26A C25A C28E F5E . . -71.2(7)
C24A C25A C28E F6E . . -17.0(8)
C26A C25A C28E F6E . . 163.3(8)
C24A C25A C28E F4E . . -123.1(4)
C26A C25A C28E F4E . . 57.2(4)
C17B N1B C1B C6B . . 144.04(16)
C17B N1B C1B C2B . . -38.7(2)
C6B C1B C2B C3B . . -1.2(2)
N1B C1B C2B C3B . . -178.40(14)
C16B O6B C3B C2B . . 1.6(2)
K1B O6B C3B C2B . . 136.60(13)
C16B O6B C3B C4B . . 179.28(13)
K1B O6B C3B C4B . . -45.71(15)
C16B O6B C3B K1B . . -135.01(15)
C1B C2B C3B O6B . . 175.56(14)
C1B C2B C3B C4B . . -2.0(2)
C1B C2B C3B K1B . . -124.35(17)
C7B O1B C4B C5B . . -10.2(2)
K1B O1B C4B C5B . . -145.58(13)
C7B O1B C4B C3B . . 171.37(13)
K1B O1B C4B C3B . . 35.97(15)
O6B C3B C4B O1B . . 4.83(19)
C2B C3B C4B O1B . . -177.37(13)
K1B C3B C4B O1B . . -26.21(11)
O6B C3B C4B C5B . . -173.71(13)
C2B C3B C4B C5B . . 4.1(2)
K1B C3B C4B C5B . . 155.26(14)
O1B C4B C5B C6B . . 178.61(14)
C3B C4B C5B C6B . . -3.0(2)
C2B C1B C6B C5B . . 2.3(2)
N1B C1B C6B C5B . . 179.51(13)
C4B C5B C6B C1B . . -0.2(2)
C4B O1B C7B C8B . . -177.53(13)
K1B O1B C7B C8B . . -43.24(16)
C9B O2B C8B C7B . . -178.85(15)
K1B O2B C8B C7B . . -55.51(16)
O1B C7B C8B O2B . . 66.00(18)
C8B O2B C9B C10B . . -179.24(15)
K1B O2B C9B C10B . . 54.64(18)
C8B O2B C9B K1B . . 126.11(15)
C11B O3B C10B C9B . . 174.92(15)
K1B O3B C10B C9B . . 48.65(17)
C11B O3B C10B K1B . . 126.26(15)
O2B C9B C10B O3B . . -72.7(2)
K1B C9B C10B O3B . . -33.96(12)
O2B C9B C10B K1B . . -38.75(13)
C10B O3B C11B C12B . . -174.45(15)
K1B O3B C11B C12B . . -48.65(17)
C10B O3B C11B K1B . . -125.80(15)
C13B O4B C12B C11B . . 174.82(14)
K1B O4B C12B C11B . . -49.90(16)
O3B C11B C12B O4B . . 68.25(19)
K1B C11B C12B O4B . . 34.87(12)
C12B O4B C13B C14B . . 171.43(14)
K1B O4B C13B C14B . . 39.46(16)
C15B O5B C14B C13B . . -178.01(13)
K1B O5B C14B C13B . . 57.70(14)
O4B C13B C14B O5B . . -64.83(17)
C14B O5B C15B C16B . . 179.85(13)
K1B O5B C15B C16B . . -54.82(13)
C3B O6B C16B C15B . . 89.40(16)
K1B O6B C16B C15B . . -46.35(15)
O5B C15B C16B O6B . . 70.75(16)
C1B N1B C17B C18B . . 178.46(16)
C1B N1B C17B C20B . . -8.0(3)
C21B N2B C18B C17B . . 177.13(16)
C21B N2B C18B C19B . . 0.6(3)
N1B C17B C18B N2B . . -4.6(3)
C20B C17B C18B N2B . . 179.85(17)
N1B C17B C18B C19B . . 173.09(18)
C20B C17B C18B C19B . . -2.46(13)
N2B C18B C19B O8B . . 3.7(4)
C17B C18B C19B O8B . . -173.5(2)
N2B C18B C19B C20B . . 179.7(2)
C17B C18B C19B C20B . . 2.43(13)
N1B C17B C20B O7B . . 5.2(4)
C18B C17B C20B O7B . . -179.6(2)
N1B C17B C20B C19B . . -172.8(2)
C18B C17B C20B C19B . . 2.40(13)
O8B C19B C20B O7B . . -4.1(4)
C18B C19B C20B O7B . . 179.7(2)
O8B C19B C20B C17B . . 173.9(2)
C18B C19B C20B C17B . . -2.29(12)
C18B N2B C21B C26B . . 11.7(3)
C18B N2B C21B C22B . . -167.96(16)
C26B C21B C22B C23B . . -0.9(3)
N2B C21B C22B C23B . . 178.79(16)
C21B C22B C23B C24B . . 0.0(3)
C21B C22B C23B C27B . . -176.25(16)
C22B C23B C24B C25F . . 0.8(3)
C27B C23B C24B C25F . . 177.08(19)
C22B C23B C24B C25B . . 0.8(3)
C27B C23B C24B C25B . . 177.08(19)
C22B C23B C24B C25D . . 0.8(3)
C27B C23B C24B C25D . . 177.08(19)
C22B C21B C26B C25F . . 0.9(3)
N2B C21B C26B C25F . . -178.74(18)
C22B C21B C26B C25D . . 0.9(3)
N2B C21B C26B C25D . . -178.74(18)
C22B C21B C26B C25B . . 0.9(3)
N2B C21B C26B C25B . . -178.74(18)
C22B C23B C27B F1B . . -24.8(3)
C24B C23B C27B F1B . . 158.92(18)
C22B C23B C27B F3B . . -146.53(19)
C24B C23B C27B F3B . . 37.1(3)
C22B C23B C27B F2B . . 94.1(2)
C24B C23B C27B F2B . . -82.2(2)
C23B C24B C25B C26B . . -0.8(3)
C23B C24B C25B C28B . . 169.8(3)
C21B C26B C25B C24B . . 0.0(3)
C21B C26B C25B C28B . . -170.3(3)
C24B C25B C28B F4B . . -132.1(3)
C26B C25B C28B F4B . . 38.7(5)
C24B C25B C28B F6B . . -8.3(5)
C26B C25B C28B F6B . . 162.5(3)
C24B C25B C28B F5B . . 108.5(3)
C26B C25B C28B F5B . . -80.7(4)
C23B C24B C25D C26B . . -0.8(3)
C23B C24B C25D C28D . . -168.8(3)
C21B C26B C25D C24B . . 0.0(3)
C21B C26B C25D C28D . . 168.6(3)
C24B C25D C28D F6D . . 93.0(5)
C26B C25D C28D F6D . . -75.8(5)
C24B C25D C28D F4D . . -28.7(5)
C26B C25D C28D F4D . . 162.5(4)
C24B C25D C28D F5D . . -143.0(3)
C26B C25D C28D F5D . . 48.2(4)
C23B C24B C25F C26B . . -0.8(3)
C23B C24B C25F C28F . . -168.8(3)
C21B C26B C25F C24B . . 0.0(3)
C21B C26B C25F C28F . . 168.6(3)
C24B C25F C28F F5F . . -43.5(6)
C26B C25F C28F F5F . . 147.8(5)
C24B C25F C28F F4F . . -167.5(4)
C26B C25F C28F F4F . . 23.7(5)
C24B C25F C28F F6F . . 75.9(5)
C26B C25F C28F F6F . . -92.9(4)
O3N N1N O1N K1A . . -151.91(14)
O2N N1N O1N K1A . . 28.40(14)
K1B N1N O1N K1A 2_766 . 163.65(5)
O3N N1N O1N K1B . 2_766 44.44(15)
O2N N1N O1N K1B . 2_766 -135.25(13)
K1A N1N O1N K1B . 2_766 -163.65(5)
O1N N1N O2N K1A . . -30.27(15)
O3N N1N O2N K1A . . 150.04(13)
K1B N1N O2N K1A 2_766 . -117.31(13)
O1N N1N O3N K1B . 2_766 -42.99(14)
O2N N1N O3N K1B . 2_766 136.69(13)
K1A N1N O3N K1B . 2_766 -142.9(2)
O3N' N1N' O1N' K1A . . 89.02(13)
O2N' N1N' O1N' K1A . . -90.94(13)
K1B N1N' O1N' K1A 2_666 . -179.1(2)
O3N' N1N' O2N' K1B . 2_666 25.39(15)
O1N' N1N' O2N' K1B . 2_666 -154.65(11)
K1A N1N' O2N' K1B . 2_666 145.34(4)
O2N' N1N' O3N' K1B . 2_666 -24.96(15)
O1N' N1N' O3N' K1B . 2_666 155.08(11)
K1A N1N' O3N' K1B . 2_666 -145.71(4)
C1S C2S O1S C3S . . -168.1(7)
C2S O1S C3S C4S . . -172.1(8)
