#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:01:57 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557833.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_1557833
loop_
_publ_author_name
'Guo, Chenxing'
'Wang, Hu'
'Lynch, Vincent M.'
'Ji, Xiaofan'
'Page, Zachariah A.'
'Sessler, Jonathan L.'
_publ_section_title
;
 Molecular recognition of pyrazine N,N′-dioxide using aryl extended
 calix[4]pyrroles
;
_journal_issue                   22
_journal_name_full               'Chemical Science'
_journal_page_first              5650
_journal_page_last               5657
_journal_paper_doi               10.1039/D0SC01496F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C48 H44 N4 O4, C4 H4 N2 O2, C H4 O'
_chemical_formula_sum            'C53 H52 N6 O7'
_chemical_formula_weight         885.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-20 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.952(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.9587(2)
_cell_length_b                   59.0761(10)
_cell_length_c                   22.0090(4)
_cell_measurement_reflns_used    8040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.60
_cell_volume                     13939.7(4)
_computing_cell_refinement
'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'
_computing_data_collection       'Beamline Operating Software, BOS/B3'
_computing_data_reduction
'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.749
_diffrn_measured_fraction_theta_max 0.749
_diffrn_measurement_device_type  'Beamline 5.0.3 ALS'
_diffrn_measurement_method       π-scans
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.97741
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.749
_diffrn_reflns_Laue_measured_fraction_max 0.749
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21770
_diffrn_reflns_point_group_measured_fraction_full 0.749
_diffrn_reflns_point_group_measured_fraction_max 0.749
_diffrn_reflns_theta_full        26.390
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.609
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       needle
_exptl_crystal_F_000             5616
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1813
_refine_ls_number_reflns         8216
_refine_ls_number_restraints     1188
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1468P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6635
_reflns_number_total             8216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01496f3.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
;Adding full bibliography for 1557828--1557833.cif.

 Adding full bibliography for 1557828--1557833.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557833
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6192(4) 0.45361(7) 0.15541(18) 0.0634(12) Uani 1 1 d . U . . .
H1O H 0.547977 0.447733 0.145877 0.095 Uiso 1 1 calc R U . . .
O2 O -0.0366(5) 0.48102(8) 0.1069(2) 0.0950(15) Uani 1 1 d . U . . .
H2O H 0.003647 0.468854 0.108535 0.143 Uiso 1 1 calc R U . . .
O3 O -0.0740(5) 0.55806(8) -0.0531(2) 0.0818(14) Uani 1 1 d . U . . .
H3O H -0.107335 0.546252 -0.042847 0.123 Uiso 1 1 calc R U . . .
O4 O 0.4234(5) 0.52355(7) -0.0426(2) 0.0759(13) Uani 1 1 d . U . . .
H4O H 0.380209 0.529699 -0.074330 0.114 Uiso 1 1 calc R U . . .
O5 O 0.3402(4) 0.54574(7) 0.16615(19) 0.0587(11) Uani 1 1 d . U . . .
O6 O 0.1670(5) 0.47935(9) 0.0063(2) 0.0895(15) Uani 1 1 d . U . . .
N1 N 0.5934(5) 0.55870(9) 0.2284(3) 0.0542(13) Uani 1 1 d . U . . .
H1N H 0.521742 0.552885 0.209272 0.065 Uiso 1 1 calc R U . . .
N2 N 0.3959(6) 0.53688(7) 0.3025(2) 0.0557(14) Uani 1 1 d . U . . .
H2N H 0.383728 0.539781 0.262496 0.067 Uiso 1 1 calc R U . . .
N3 N 0.1807(4) 0.57259(10) 0.2335(3) 0.0563(14) Uani 1 1 d . U . . .
H3N H 0.218338 0.564510 0.209246 0.068 Uiso 1 1 calc R U . . .
N4 N 0.3764(6) 0.59490(9) 0.15859(19) 0.0547(14) Uani 1 1 d . U . . .
H4N H 0.358411 0.580368 0.157568 0.066 Uiso 1 1 calc R U . . .
N5 N 0.3028(6) 0.52962(11) 0.1246(3) 0.0552(14) Uani 1 1 d . U . . .
N6 N 0.2135(7) 0.49575(13) 0.0435(3) 0.0696(16) Uani 1 1 d . U . . .
C1 C 0.6530(7) 0.57661(11) 0.2071(3) 0.0523(17) Uani 1 1 d . U . . .
C2 C 0.7596(7) 0.58051(11) 0.2492(3) 0.0583(17) Uani 1 1 d . U . . .
H2 H 0.819670 0.591861 0.246546 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7657(7) 0.56466(12) 0.2982(3) 0.0570(17) Uani 1 1 d . U . . .
H3 H 0.830357 0.563665 0.334244 0.068 Uiso 1 1 calc R U . . .
C4 C 0.6641(7) 0.55121(10) 0.2847(3) 0.0481(16) Uani 1 1 d . U . . .
C5 C 0.6278(6) 0.52971(10) 0.3151(3) 0.0547(17) Uani 1 1 d . U . . .
C6 C 0.5098(7) 0.53252(10) 0.3396(4) 0.0526(17) Uani 1 1 d . U . . .
C7 C 0.4896(7) 0.52907(9) 0.3983(4) 0.0587(18) Uani 1 1 d . U . . .
H7 H 0.550996 0.525752 0.434417 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3611(8) 0.53138(9) 0.3947(3) 0.0585(18) Uani 1 1 d . U . . .
H8 H 0.320640 0.529824 0.428737 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3034(7) 0.53614(10) 0.3358(4) 0.0565(17) Uani 1 1 d . U . . .
C10 C 0.1683(7) 0.54036(11) 0.3073(3) 0.0566(18) Uani 1 1 d . U . . .
C11 C 0.1492(6) 0.56465(12) 0.2877(3) 0.0547(17) Uani 1 1 d . U . . .
C12 C 0.0960(6) 0.58257(13) 0.3110(3) 0.0570(17) Uani 1 1 d . U . . .
H12 H 0.064952 0.582409 0.348238 0.068 Uiso 1 1 calc R U . . .
C13 C 0.0938(6) 0.60135(11) 0.2718(4) 0.0565(17) Uani 1 1 d . U . . .
H13 H 0.062425 0.615993 0.277800 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1453(6) 0.59462(12) 0.2232(3) 0.0528(18) Uani 1 1 d . U . . .
C15 C 0.1601(7) 0.60704(10) 0.1635(3) 0.0530(17) Uani 1 1 d . U . . .
C16 C 0.2945(7) 0.61193(13) 0.1636(3) 0.0511(17) Uani 1 1 d . U . . .
C17 C 0.3582(7) 0.63160(12) 0.1657(3) 0.0587(18) Uani 1 1 d . U . . .
H17 H 0.325523 0.646265 0.170071 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4821(7) 0.62662(13) 0.1601(3) 0.0601(18) Uani 1 1 d . U . . .
H18 H 0.546565 0.637333 0.159828 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4920(7) 0.60381(13) 0.1554(3) 0.0575(18) Uani 1 1 d . U . . .
C20 C 0.5977(6) 0.58868(10) 0.1462(3) 0.0559(17) Uani 1 1 d . U . . .
C21 C 0.7352(6) 0.52398(10) 0.3701(3) 0.0637(18) Uani 1 1 d . U . . .
H21A H 0.712963 0.510618 0.391845 0.096 Uiso 1 1 calc R U . . .
H21B H 0.749894 0.536838 0.398845 0.096 Uiso 1 1 calc R U . . .
H21C H 0.811152 0.520857 0.354599 0.096 Uiso 1 1 calc R U . . .
C22 C 0.0904(6) 0.53581(11) 0.3571(3) 0.075(2) Uani 1 1 d . U . . .
H22A H 0.120181 0.545521 0.393263 0.112 Uiso 1 1 calc R U . . .
H22B H 0.099142 0.519897 0.369845 0.112 Uiso 1 1 calc R U . . .
H22C H 0.002422 0.539135 0.339855 0.112 Uiso 1 1 calc R U . . .
C23 C 0.0877(6) 0.62956(10) 0.1597(3) 0.0646(18) Uani 1 1 d . U . . .
H23A H -0.001137 0.626423 0.156688 0.097 Uiso 1 1 calc R U . . .
H23B H 0.098996 0.638010 0.122961 0.097 Uiso 1 1 calc R U . . .
H23C H 0.119376 0.638545 0.197080 0.097 Uiso 1 1 calc R U . . .
C24 C 0.6965(6) 0.60355(10) 0.1272(3) 0.0630(18) Uani 1 1 d . U . . .
H24A H 0.766755 0.594149 0.121206 0.094 Uiso 1 1 calc R U . . .
H24B H 0.725803 0.614759 0.159747 0.094 Uiso 1 1 calc R U . . .
H24C H 0.660690 0.611353 0.088245 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6159(7) 0.50964(11) 0.2707(3) 0.0491(16) Uani 1 1 d . U . . .
C26 C 0.5322(6) 0.49248(12) 0.2690(3) 0.0523(17) Uani 1 1 d . U . . .
H26 H 0.472619 0.493615 0.294693 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5294(6) 0.47357(11) 0.2321(3) 0.0565(17) Uani 1 1 d . U . . .
H27 H 0.470247 0.461891 0.232965 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6153(7) 0.47187(12) 0.1932(3) 0.0540(17) Uani 1 1 d . U . . .
C29 C 0.7020(6) 0.48857(13) 0.1946(3) 0.0556(17) Uani 1 1 d . U . . .
H29 H 0.762754 0.487221 0.169677 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7024(6) 0.50739(11) 0.2318(3) 0.0577(18) Uani 1 1 d . U . . .
H30 H 0.761945 0.519019 0.231112 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1185(7) 0.52458(12) 0.2518(3) 0.0631(19) Uani 1 1 d . U . . .
C32 C 0.1686(7) 0.50324(14) 0.2469(4) 0.075(2) Uani 1 1 d . U . . .
H32 H 0.239170 0.498558 0.277037 0.090 Uiso 1 1 calc R U . . .
C33 C 0.1187(8) 0.48875(13) 0.1997(4) 0.083(2) Uani 1 1 d . U . . .
H33 H 0.155513 0.474313 0.197185 0.099 Uiso 1 1 calc R U . . .
C34 C 0.0176(8) 0.49487(15) 0.1566(4) 0.077(2) Uani 1 1 d . U . . .
C35 C -0.0351(6) 0.51581(13) 0.1586(3) 0.0662(19) Uani 1 1 d . U . . .
H35 H -0.104056 0.520346 0.127246 0.079 Uiso 1 1 calc R U . . .
C36 C 0.0146(7) 0.53044(11) 0.2076(4) 0.0662(19) Uani 1 1 d . U . . .
H36 H -0.024030 0.544686 0.210444 0.079 Uiso 1 1 calc R U . . .
C37 C 0.1002(7) 0.59318(11) 0.1067(3) 0.0589(18) Uani 1 1 d . U . . .
C38 C -0.0031(7) 0.57971(12) 0.1061(3) 0.0634(18) Uani 1 1 d . U . . .
H38 H -0.034498 0.578559 0.143134 0.076 Uiso 1 1 calc R U . . .
C39 C -0.0630(7) 0.56784(11) 0.0545(4) 0.0684(19) Uani 1 1 d . U . . .
H39 H -0.132748 0.558511 0.056463 0.082 Uiso 1 1 calc R U . . .
C40 C -0.0195(8) 0.56974(12) -0.0010(4) 0.0642(19) Uani 1 1 d . U . . .
C41 C 0.0798(8) 0.58309(13) -0.0015(3) 0.0675(19) Uani 1 1 d . U . . .
H41 H 0.110098 0.584323 -0.038760 0.081 Uiso 1 1 calc R U . . .
C42 C 0.1399(6) 0.59516(11) 0.0505(4) 0.0659(19) Uani 1 1 d . U . . .
H42 H 0.208102 0.604765 0.047772 0.079 Uiso 1 1 calc R U . . .
C43 C 0.5511(7) 0.57130(11) 0.0947(3) 0.0540(18) Uani 1 1 d . U . . .
C44 C 0.6067(6) 0.55004(13) 0.0947(3) 0.0599(18) Uani 1 1 d . U . . .
H44 H 0.675399 0.546258 0.127093 0.072 Uiso 1 1 calc R U . . .
C45 C 0.5637(7) 0.53435(12) 0.0486(4) 0.0642(19) Uani 1 1 d . U . . .
H45 H 0.602233 0.519913 0.049579 0.077 Uiso 1 1 calc R U . . .
C46 C 0.4651(7) 0.53972(13) 0.0014(3) 0.0582(18) Uani 1 1 d . U . . .
C47 C 0.4130(6) 0.56080(13) -0.0011(3) 0.0590(18) Uani 1 1 d . U . . .
H47 H 0.347071 0.564745 -0.034774 0.071 Uiso 1 1 calc R U . . .
C48 C 0.4562(7) 0.57646(11) 0.0454(4) 0.0586(18) Uani 1 1 d . U . . .
H48 H 0.419254 0.591071 0.043124 0.070 Uiso 1 1 calc R U . . .
C49 C 0.3642(7) 0.51007(15) 0.1247(3) 0.0628(19) Uani 1 1 d . U . . .
H49 H 0.440440 0.507884 0.153707 0.075 Uiso 1 1 calc R U . . .
C50 C 0.3193(8) 0.49328(13) 0.0840(4) 0.0659(19) Uani 1 1 d . U . . .
H50 H 0.365016 0.479580 0.084743 0.079 Uiso 1 1 calc R U . . .
C51 C 0.1552(7) 0.51599(16) 0.0403(3) 0.076(2) Uani 1 1 d . U . . .
H51 H 0.083327 0.518581 0.008666 0.092 Uiso 1 1 calc R U . . .
C52 C 0.1979(8) 0.53272(12) 0.0818(4) 0.0694(19) Uani 1 1 d . U . . .
H52 H 0.153455 0.546580 0.080366 0.083 Uiso 1 1 calc R U . . .
O7 O 0.3949(4) 0.30368(7) 0.45326(19) 0.0651(12) Uani 1 1 d . U . . .
H7O H 0.326491 0.303029 0.464704 0.098 Uiso 1 1 calc R U . . .
O8 O -0.1803(4) 0.32176(7) 0.38195(18) 0.0651(12) Uani 1 1 d . U . . .
H8O H -0.167174 0.324898 0.419969 0.098 Uiso 1 1 calc R U . . .
O9 O 0.0793(4) 0.38007(7) 0.60543(19) 0.0677(12) Uani 1 1 d . U . . .
H9O H 0.147717 0.377426 0.629708 0.102 Uiso 1 1 calc R U . . .
O10 O 0.7345(5) 0.38021(7) 0.6077(2) 0.0805(14) Uani 1 1 d . U . . .
H10O H 0.771954 0.389000 0.635370 0.121 Uiso 1 1 calc R U . . .
O11 O 0.2500(4) 0.38832(6) 0.38850(19) 0.0590(11) Uani 1 1 d . U . . .
O12 O 0.2503(4) 0.33422(7) 0.5829(2) 0.0793(14) Uani 1 1 d . U . . .
N7 N 0.4473(5) 0.39819(10) 0.3234(2) 0.0546(14) Uani 1 1 d . U . . .
H7N H 0.396853 0.394953 0.348509 0.066 Uiso 1 1 calc R U . . .
N8 N 0.1658(6) 0.38202(8) 0.2547(2) 0.0530(13) Uani 1 1 d . U . . .
H8N H 0.181362 0.382829 0.295467 0.064 Uiso 1 1 calc R U . . .
N9 N 0.0458(5) 0.41960(9) 0.3361(3) 0.0542(14) Uani 1 1 d . U . . .
H9N H 0.093370 0.408519 0.354316 0.065 Uiso 1 1 calc R U . . .
N10 N 0.3272(6) 0.43567(9) 0.4025(2) 0.0577(14) Uani 1 1 d . U . . .
H10N H 0.309083 0.421157 0.398830 0.069 Uiso 1 1 calc R U . . .
N11 N 0.2514(6) 0.37409(9) 0.4357(3) 0.0534(14) Uani 1 1 d . U . . .
N12 N 0.2529(7) 0.34630(9) 0.5340(3) 0.0620(15) Uani 1 1 d . U . . .
C53 C 0.5275(7) 0.41611(11) 0.3311(3) 0.0506(17) Uani 1 1 d . U . . .
C54 C 0.5852(6) 0.41587(12) 0.2815(4) 0.0614(18) Uani 1 1 d . U . . .
H54 H 0.645622 0.426396 0.273564 0.074 Uiso 1 1 calc R U . . .
C55 C 0.5385(7) 0.39721(12) 0.2445(3) 0.0611(18) Uani 1 1 d . U . . .
H55 H 0.561543 0.393156 0.206602 0.073 Uiso 1 1 calc R U . . .
C56 C 0.4549(6) 0.38577(11) 0.2711(3) 0.0520(17) Uani 1 1 d . U . . .
C57 C 0.3758(7) 0.36558(11) 0.2499(3) 0.0510(17) Uani 1 1 d . U . . .
C58 C 0.2471(7) 0.37306(10) 0.2211(4) 0.0563(17) Uani 1 1 d . U . . .
C59 C 0.1897(7) 0.37559(11) 0.1604(4) 0.0675(19) Uani 1 1 d . U . . .
H59 H 0.223323 0.371273 0.125693 0.081 Uiso 1 1 calc R U . . .
C60 C 0.0717(7) 0.38574(11) 0.1577(4) 0.0675(19) Uani 1 1 d . U . . .
H60 H 0.012130 0.389308 0.121064 0.081 Uiso 1 1 calc R U . . .
C61 C 0.0590(7) 0.38946(10) 0.2175(4) 0.0566(18) Uani 1 1 d . U . . .
C62 C -0.0545(6) 0.39651(11) 0.2417(3) 0.0562(17) Uani 1 1 d . U . . .
C63 C -0.0340(7) 0.41838(13) 0.2791(3) 0.0554(18) Uani 1 1 d . U . . .
C64 C -0.0899(6) 0.43891(13) 0.2674(3) 0.0588(18) Uani 1 1 d . U . . .
H64 H -0.148990 0.443035 0.231145 0.071 Uiso 1 1 calc R U . . .
C65 C -0.0441(7) 0.45302(12) 0.3190(4) 0.0644(19) Uani 1 1 d . U . . .
H65 H -0.067842 0.468282 0.323815 0.077 Uiso 1 1 calc R U . . .
C66 C 0.0390(6) 0.44100(13) 0.3601(3) 0.0539(17) Uani 1 1 d . U . . .
C67 C 0.1183(6) 0.44718(10) 0.4235(3) 0.0567(17) Uani 1 1 d . U . . .
C68 C 0.2490(7) 0.45238(13) 0.4161(3) 0.0534(17) Uani 1 1 d . U . . .
C69 C 0.3109(7) 0.47232(13) 0.4166(3) 0.0619(18) Uani 1 1 d . U . . .
H69 H 0.279380 0.486838 0.423823 0.074 Uiso 1 1 calc R U . . .
C70 C 0.4301(7) 0.46773(13) 0.4047(2) 0.0588(18) Uani 1 1 d . U . . .
H70 H 0.493316 0.478612 0.403375 0.071 Uiso 1 1 calc R U . . .
C71 C 0.4390(7) 0.44536(13) 0.3956(3) 0.0545(17) Uani 1 1 d . U . . .
C72 C 0.5492(6) 0.43070(10) 0.3883(3) 0.0525(17) Uani 1 1 d . U . . .
C73 C 0.4320(6) 0.35246(10) 0.2022(3) 0.0674(19) Uani 1 1 d . U . . .
H73A H 0.516037 0.347299 0.221597 0.101 Uiso 1 1 calc R U . . .
H73B H 0.436582 0.362360 0.166986 0.101 Uiso 1 1 calc R U . . .
H73C H 0.379405 0.339347 0.187464 0.101 Uiso 1 1 calc R U . . .
C74 C -0.1632(6) 0.40008(11) 0.1866(3) 0.0706(19) Uani 1 1 d . U . . .
H74A H -0.236678 0.405180 0.201687 0.106 Uiso 1 1 calc R U . . .
H74B H -0.182292 0.385792 0.163971 0.106 Uiso 1 1 calc R U . . .
H74C H -0.140384 0.411547 0.158751 0.106 Uiso 1 1 calc R U . . .
C75 C 0.0615(6) 0.46853(10) 0.4470(3) 0.0676(19) Uani 1 1 d . U . . .
H75A H -0.023295 0.465189 0.452251 0.101 Uiso 1 1 calc R U . . .
H75B H 0.058881 0.480779 0.416750 0.101 Uiso 1 1 calc R U . . .
H75C H 0.112890 0.473173 0.486958 0.101 Uiso 1 1 calc R U . . .
C76 C 0.6606(6) 0.44648(10) 0.3862(3) 0.0611(18) Uani 1 1 d . U . . .
H76A H 0.639515 0.456486 0.350081 0.092 Uiso 1 1 calc R U . . .
H76B H 0.733758 0.437357 0.383109 0.092 Uiso 1 1 calc R U . . .
H76C H 0.679267 0.455602 0.424227 0.092 Uiso 1 1 calc R U . . .
C77 C 0.3759(7) 0.34900(10) 0.3057(3) 0.0518(17) Uani 1 1 d . U . . .
C78 C 0.2717(6) 0.33656(11) 0.3114(3) 0.0550(17) Uani 1 1 d . U . . .
H78 H 0.196464 0.338247 0.281301 0.066 Uiso 1 1 calc R U . . .
C79 C 0.2757(7) 0.32156(10) 0.3609(3) 0.0551(17) Uani 1 1 d . U . . .
H79 H 0.202892 0.313485 0.365052 0.066 Uiso 1 1 calc R U . . .
C80 C 0.3845(8) 0.31855(11) 0.4032(3) 0.0560(17) Uani 1 1 d . U . . .
C81 C 0.4899(7) 0.33006(12) 0.3970(3) 0.0645(18) Uani 1 1 d . U . . .
H81 H 0.566058 0.327759 0.426045 0.077 Uiso 1 1 calc R U . . .
C82 C 0.4850(7) 0.34502(11) 0.3483(3) 0.0626(18) Uani 1 1 d . U . . .
H82 H 0.558694 0.352771 0.344048 0.075 Uiso 1 1 calc R U . . .
C83 C -0.0885(6) 0.37666(12) 0.2810(3) 0.0525(17) Uani 1 1 d . U . . .
C84 C -0.0749(6) 0.35483(13) 0.2636(3) 0.0589(18) Uani 1 1 d . U . . .
H84 H -0.042034 0.352255 0.227450 0.071 Uiso 1 1 calc R U . . .
C85 C -0.1059(6) 0.33627(12) 0.2952(3) 0.0636(19) Uani 1 1 d . U . . .
H85 H -0.096379 0.321299 0.281088 0.076 Uiso 1 1 calc R U . . .
C86 C -0.1520(6) 0.34040(13) 0.3491(3) 0.0584(18) Uani 1 1 d . U . . .
C87 C -0.1684(6) 0.36211(14) 0.3676(3) 0.0585(18) Uani 1 1 d . U . . .
H87 H -0.199879 0.364706 0.404121 0.070 Uiso 1 1 calc R U . . .
C88 C -0.1392(6) 0.38037(11) 0.3335(3) 0.0555(17) Uani 1 1 d . U . . .
H88 H -0.153682 0.395384 0.345747 0.067 Uiso 1 1 calc R U . . .
C89 C 0.1138(8) 0.42841(11) 0.4718(3) 0.0569(18) Uani 1 1 d . U . . .
C90 C 0.0034(7) 0.41735(11) 0.4728(3) 0.0596(18) Uani 1 1 d . U . . .
H90 H -0.068022 0.420773 0.441564 0.072 Uiso 1 1 calc R U . . .
C91 C -0.0073(7) 0.40153(12) 0.5174(4) 0.0662(19) Uani 1 1 d . U . . .
H91 H -0.085196 0.394438 0.517229 0.079 Uiso 1 1 calc R U . . .
C92 C 0.0965(8) 0.39607(11) 0.5625(3) 0.0526(17) Uani 1 1 d . U . . .
C93 C 0.2057(7) 0.40712(11) 0.5640(3) 0.0565(17) Uani 1 1 d . U . . .
H93 H 0.275568 0.404070 0.596435 0.068 Uiso 1 1 calc R U . . .
C94 C 0.2161(6) 0.42306(10) 0.5179(3) 0.0538(17) Uani 1 1 d . U . . .
H94 H 0.294015 0.430196 0.518329 0.065 Uiso 1 1 calc R U . . .
C95 C 0.5887(6) 0.41628(12) 0.4463(3) 0.0562(18) Uani 1 1 d . U . . .
C96 C 0.6367(6) 0.39498(13) 0.4458(3) 0.0605(18) Uani 1 1 d . U . . .
H96 H 0.639997 0.388385 0.406816 0.073 Uiso 1 1 calc R U . . .
C97 C 0.6810(6) 0.38236(11) 0.4993(4) 0.0605(18) Uani 1 1 d . U . . .
H97 H 0.709259 0.367240 0.496991 0.073 Uiso 1 1 calc R U . . .
C98 C 0.6824(6) 0.39256(14) 0.5554(4) 0.0655(19) Uani 1 1 d . U . . .
C99 C 0.6361(7) 0.41385(14) 0.5582(4) 0.076(2) Uani 1 1 d . U . . .
H99 H 0.636510 0.420684 0.597344 0.091 Uiso 1 1 calc R U . . .
C100 C 0.5885(6) 0.42547(11) 0.5039(4) 0.069(2) Uani 1 1 d . U . . .
H100 H 0.554808 0.440178 0.506325 0.083 Uiso 1 1 calc R U . . .
C101 C 0.1499(7) 0.36205(12) 0.4387(3) 0.0570(17) Uani 1 1 d . U . . .
H101 H 0.077877 0.362974 0.406247 0.068 Uiso 1 1 calc R U . . .
C102 C 0.1502(7) 0.34839(11) 0.4888(4) 0.0624(18) Uani 1 1 d . U . . .
H102 H 0.076937 0.340249 0.491761 0.075 Uiso 1 1 calc R U . . .
C103 C 0.3569(7) 0.35764(12) 0.5294(3) 0.0639(19) Uani 1 1 d . U . . .
H103 H 0.431042 0.355964 0.560301 0.077 Uiso 1 1 calc R U . . .
C104 C 0.3546(7) 0.37173(11) 0.4793(4) 0.0587(18) Uani 1 1 d . U . . .
H104 H 0.427577 0.379860 0.475792 0.070 Uiso 1 1 calc R U . . .
O13 O 1.3730(4) 0.66095(7) 0.40568(19) 0.0681(12) Uani 1 1 d . U . . .
H13O H 1.331808 0.648896 0.399077 0.102 Uiso 1 1 calc R U . . .
O14 O 1.4187(4) 0.72727(7) 0.55201(19) 0.0663(12) Uani 1 1 d . U . . .
H14O H 1.475179 0.718546 0.545564 0.099 Uiso 1 1 calc R U . . .
O15 O 0.8227(4) 0.70713(7) 0.51401(19) 0.0681(12) Uani 1 1 d . U . . .
H15O H 0.886536 0.709226 0.542004 0.102 Uiso 1 1 calc R U . . .
O16 O 0.7294(4) 0.63511(7) 0.30136(19) 0.0660(12) Uani 1 1 d . U . . .
H16O H 0.653916 0.633873 0.303332 0.099 Uiso 1 1 calc R U . . .
O17 O 1.0433(4) 0.72416(7) 0.31565(19) 0.0572(11) Uani 1 1 d . U . . .
O18 O 1.1438(4) 0.66369(7) 0.4998(2) 0.0692(12) Uani 1 1 d . U . . .
N13 N 1.0313(6) 0.71675(7) 0.1826(2) 0.0535(13) Uani 1 1 d . U . . .
H13N H 1.032886 0.719511 0.222061 0.064 Uiso 1 1 calc R U . . .
N14 N 1.2432(4) 0.75082(9) 0.2714(2) 0.0552(14) Uani 1 1 d . U . . .
H14N H 1.204531 0.742150 0.293858 0.066 Uiso 1 1 calc R U . . .
N15 N 1.0230(6) 0.77524(9) 0.32501(19) 0.0520(13) Uani 1 1 d . U . . .
H15N H 1.033605 0.760745 0.318477 0.062 Uiso 1 1 calc R U . . .
N16 N 0.8144(5) 0.74101(9) 0.2403(2) 0.0529(13) Uani 1 1 d . U . . .
H16N H 0.875847 0.734142 0.265674 0.064 Uiso 1 1 calc R U . . .
N17 N 1.0668(6) 0.70891(10) 0.3601(3) 0.0541(14) Uani 1 1 d . U . . .
N18 N 1.1201(6) 0.67832(11) 0.4535(3) 0.0596(14) Uani 1 1 d . U . . .
C105 C 0.9257(7) 0.71282(9) 0.1405(4) 0.0539(17) Uani 1 1 d . U . . .
C106 C 0.9642(7) 0.70957(10) 0.0845(3) 0.0623(18) Uani 1 1 d . U . . .
H106 H 0.911234 0.706572 0.045361 0.075 Uiso 1 1 calc R U . . .
C107 C 1.0946(7) 0.71147(10) 0.0959(3) 0.0587(18) Uani 1 1 d . U . . .
H107 H 1.144794 0.709867 0.065751 0.070 Uiso 1 1 calc R U . . .
C108 C 1.1373(7) 0.71602(9) 0.1576(4) 0.0515(17) Uani 1 1 d . U . . .
C109 C 1.2647(6) 0.71988(11) 0.1960(3) 0.0528(17) Uani 1 1 d . U . . .
C110 C 1.2812(6) 0.74368(13) 0.2176(3) 0.0514(17) Uani 1 1 d . U . . .
C111 C 1.3334(6) 0.76213(13) 0.1971(3) 0.0573(17) Uani 1 1 d . U . . .
H111 H 1.367948 0.762660 0.160932 0.069 Uiso 1 1 calc R U . . .
C112 C 1.3286(6) 0.78052(11) 0.2376(4) 0.0590(18) Uani 1 1 d . U . . .
H112 H 1.358116 0.795425 0.233226 0.071 Uiso 1 1 calc R U . . .
C113 C 1.2737(6) 0.77297(12) 0.2845(3) 0.0523(17) Uani 1 1 d . U . . .
C114 C 1.2529(7) 0.78488(10) 0.3429(3) 0.0544(18) Uani 1 1 d . U . . .
C115 C 1.1169(7) 0.79090(13) 0.3371(2) 0.0495(17) Uani 1 1 d . U . . .
C116 C 1.0616(7) 0.81111(12) 0.3438(2) 0.0544(17) Uani 1 1 d . U . . .
H116 H 1.103178 0.825211 0.352361 0.065 Uiso 1 1 calc R U . . .
C117 C 0.9331(7) 0.80759(13) 0.3358(3) 0.0563(17) Uani 1 1 d . U . . .
H117 H 0.872764 0.818945 0.338017 0.068 Uiso 1 1 calc R U . . .
C118 C 0.9087(7) 0.78539(13) 0.3245(2) 0.0479(17) Uani 1 1 d . U . . .
C119 C 0.7907(6) 0.77175(10) 0.3174(3) 0.0491(16) Uani 1 1 d . U . . .
C120 C 0.7572(7) 0.76032(11) 0.2538(3) 0.0507(17) Uani 1 1 d . U . . .
C121 C 0.6707(6) 0.76599(11) 0.2032(4) 0.0592(17) Uani 1 1 d . U . . .
H121 H 0.617522 0.778849 0.199040 0.071 Uiso 1 1 calc R U . . .
C122 C 0.6733(6) 0.74921(12) 0.1569(3) 0.0542(17) Uani 1 1 d . U . . .
H122 H 0.621985 0.748959 0.116417 0.065 Uiso 1 1 calc R U . . .
C123 C 0.7613(7) 0.73372(11) 0.1804(3) 0.0508(17) Uani 1 1 d . U . . .
C124 C 0.7982(6) 0.71184(10) 0.1541(3) 0.0519(17) Uani 1 1 d . U . . .
C125 C 1.3611(6) 0.71513(10) 0.1550(3) 0.0630(18) Uani 1 1 d . U . . .
H12D H 1.445347 0.718091 0.179052 0.095 Uiso 1 1 calc R U . . .
H12E H 1.344137 0.725010 0.118501 0.095 Uiso 1 1 calc R U . . .
H12F H 1.354736 0.699270 0.141659 0.095 Uiso 1 1 calc R U . . .
C126 C 1.3306(6) 0.80657(10) 0.3524(3) 0.0648(18) Uani 1 1 d . U . . .
H12J H 1.302384 0.816790 0.317233 0.097 Uiso 1 1 calc R U . . .
H12K H 1.418672 0.802830 0.355188 0.097 Uiso 1 1 calc R U . . .
H12L H 1.320422 0.813987 0.390880 0.097 Uiso 1 1 calc R U . . .
C127 C 0.6834(6) 0.78771(10) 0.3229(3) 0.0625(18) Uani 1 1 d . U . . .
H12A H 0.697364 0.793928 0.365085 0.094 Uiso 1 1 calc R U . . .
H12B H 0.604545 0.779314 0.314233 0.094 Uiso 1 1 calc R U . . .
H12C H 0.679528 0.800100 0.292981 0.094 Uiso 1 1 calc R U . . .
C128 C 0.7019(6) 0.70703(10) 0.0937(3) 0.0674(19) Uani 1 1 d . U . . .
H12G H 0.721900 0.692630 0.075920 0.101 Uiso 1 1 calc R U . . .
H12H H 0.704249 0.719256 0.063834 0.101 Uiso 1 1 calc R U . . .
H12I H 0.618279 0.706164 0.102911 0.101 Uiso 1 1 calc R U . . .
C129 C 1.2930(6) 0.70328(11) 0.2516(3) 0.0506(17) Uani 1 1 d . U . . .
C130 C 1.3889(6) 0.70799(10) 0.3023(3) 0.0531(17) Uani 1 1 d . U . . .
H130 H 1.436791 0.721386 0.302023 0.064 Uiso 1 1 calc R U . . .
C131 C 1.4160(6) 0.69366(12) 0.3528(3) 0.0572(17) Uani 1 1 d . U . . .
H131 H 1.481010 0.697283 0.387194 0.069 Uiso 1 1 calc R U . . .
C132 C 1.3486(7) 0.67423(13) 0.3530(4) 0.0577(18) Uani 1 1 d . U . . .
C133 C 1.2573(6) 0.66849(11) 0.3027(4) 0.0561(17) Uani 1 1 d . U . . .
H133 H 1.213308 0.654612 0.302182 0.067 Uiso 1 1 calc R U . . .
C134 C 1.2301(6) 0.68319(12) 0.2526(3) 0.0547(17) Uani 1 1 d . U . . .
H134 H 1.166239 0.679269 0.218001 0.066 Uiso 1 1 calc R U . . .
C135 C 1.2980(7) 0.76964(11) 0.3990(3) 0.0519(17) Uani 1 1 d . U . . .
C136 C 1.4072(7) 0.75750(12) 0.4062(3) 0.0581(18) Uani 1 1 d . U . . .
H136 H 1.454076 0.758776 0.374519 0.070 Uiso 1 1 calc R U . . .
C137 C 1.4534(6) 0.74359(11) 0.4560(4) 0.0559(18) Uani 1 1 d . U . . .
H137 H 1.528953 0.735443 0.458267 0.067 Uiso 1 1 calc R U . . .
C138 C 1.3861(8) 0.74188(11) 0.5028(4) 0.0542(17) Uani 1 1 d . U . . .
C139 C 1.2789(7) 0.75455(12) 0.4987(3) 0.0573(17) Uani 1 1 d . U . . .
H139 H 1.233907 0.753678 0.531201 0.069 Uiso 1 1 calc R U . . .
C140 C 1.2362(6) 0.76828(11) 0.4491(4) 0.0620(18) Uani 1 1 d . U . . .
H140 H 1.163430 0.777105 0.448264 0.074 Uiso 1 1 calc R U . . .
C141 C 0.8016(7) 0.75374(12) 0.3696(3) 0.0549(17) Uani 1 1 d . U . . .
C142 C 0.8788(6) 0.75778(10) 0.4277(4) 0.0581(17) Uani 1 1 d . U . . .
H142 H 0.926454 0.771326 0.433871 0.070 Uiso 1 1 calc R U . . .
C143 C 0.8879(6) 0.74265(12) 0.4764(3) 0.0582(18) Uani 1 1 d . U . . .
H143 H 0.940491 0.745745 0.515510 0.070 Uiso 1 1 calc R U . . .
C144 C 0.8195(7) 0.72314(12) 0.4670(3) 0.0542(17) Uani 1 1 d . U . . .
C145 C 0.7407(6) 0.71852(11) 0.4112(4) 0.0573(17) Uani 1 1 d . U . . .
H145 H 0.692864 0.704988 0.405318 0.069 Uiso 1 1 calc R U . . .
C146 C 0.7330(6) 0.73438(12) 0.3632(3) 0.0566(18) Uani 1 1 d . U . . .
H146 H 0.677798 0.731492 0.324644 0.068 Uiso 1 1 calc R U . . .
C147 C 0.7868(7) 0.69200(11) 0.1979(3) 0.0513(17) Uani 1 1 d . U . . .
C148 C 0.8590(6) 0.67277(13) 0.2009(3) 0.0544(17) Uani 1 1 d . U . . .
H148 H 0.923757 0.672373 0.178173 0.065 Uiso 1 1 calc R U . . .
C149 C 0.8411(6) 0.65413(11) 0.2355(3) 0.0567(17) Uani 1 1 d . U . . .
H149 H 0.893337 0.641228 0.236729 0.068 Uiso 1 1 calc R U . . .
C150 C 0.7455(7) 0.65431(13) 0.2688(3) 0.0579(18) Uani 1 1 d . U . . .
C151 C 0.6739(6) 0.67328(13) 0.2674(3) 0.0548(17) Uani 1 1 d . U . . .
H151 H 0.609747 0.673782 0.290555 0.066 Uiso 1 1 calc R U . . .
C152 C 0.6945(6) 0.69175(11) 0.2323(3) 0.0551(17) Uani 1 1 d . U . . .
H152 H 0.643341 0.704760 0.231795 0.066 Uiso 1 1 calc R U . . .
C153 C 1.1596(7) 0.71253(11) 0.4096(4) 0.0589(18) Uani 1 1 d . U . . .
H153 H 1.207557 0.726009 0.411781 0.071 Uiso 1 1 calc R U . . .
C154 C 1.1857(6) 0.69722(14) 0.4565(3) 0.0593(18) Uani 1 1 d . U . . .
H154 H 1.250968 0.700075 0.491395 0.071 Uiso 1 1 calc R U . . .
C155 C 1.0277(7) 0.67409(12) 0.4041(4) 0.0625(19) Uani 1 1 d . U . . .
H155 H 0.982024 0.660336 0.401674 0.075 Uiso 1 1 calc R U . . .
C156 C 1.0003(6) 0.68967(13) 0.3577(3) 0.0574(18) Uani 1 1 d . U . . .
H156 H 0.933612 0.686927 0.323342 0.069 Uiso 1 1 calc R U . . .
O19 O 0.3888(4) 0.43755(7) 0.11876(19) 0.0778(13) Uani 1 1 d . U . . .
H19 H 0.351840 0.436167 0.148406 0.117 Uiso 1 1 calc R U . . .
O20 O 0.4938(5) 0.62683(9) 0.3105(2) 0.0958(15) Uani 1 1 d . U . . .
H20O H 0.446454 0.631264 0.277644 0.144 Uiso 1 1 calc R U . . .
O21 O 1.0021(4) 0.71168(8) 0.60838(19) 0.0790(13) Uani 1 1 d . U . . .
H21O H 1.065385 0.703370 0.617627 0.118 Uiso 1 1 calc R U . . .
C1WA C 0.4868(7) 0.60311(12) 0.3146(3) 0.079(2) Uani 1 1 d . U . . .
H1WA H 0.401547 0.598130 0.296802 0.118 Uiso 1 1 calc R U . . .
H1WB H 0.509199 0.598497 0.358263 0.118 Uiso 1 1 calc R U . . .
H1WC H 0.544656 0.596174 0.291564 0.118 Uiso 1 1 calc R U . . .
C1F C 0.3640(7) 0.41829(12) 0.0794(3) 0.083(2) Uani 1 1 d . U . . .
H1FA H 0.366446 0.422655 0.036750 0.124 Uiso 1 1 calc R U . . .
H1FB H 0.281320 0.412263 0.080787 0.124 Uiso 1 1 calc R U . . .
H1FC H 0.427298 0.406663 0.093678 0.124 Uiso 1 1 calc R U . . .
C1H C 0.9938(6) 0.72560(11) 0.6596(3) 0.077(2) Uani 1 1 d . U . . .
H1HA H 0.926357 0.736620 0.647134 0.115 Uiso 1 1 calc R U . . .
H1HB H 1.072870 0.733617 0.673577 0.115 Uiso 1 1 calc R U . . .
H1HC H 0.976265 0.716220 0.693483 0.115 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0077 0.0034 '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 0.0136 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0229 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 O1 H1O 109.5 . . ?
C34 O2 H2O 109.5 . . ?
C40 O3 H3O 109.5 . . ?
C46 O4 H4O 109.5 . . ?
C1 N1 C4 109.4(5) . . ?
C1 N1 H1N 125.3 . . ?
C4 N1 H1N 125.3 . . ?
C6 N2 C9 111.1(5) . . ?
C6 N2 H2N 124.4 . . ?
C9 N2 H2N 124.4 . . ?
C14 N3 C11 110.6(5) . . ?
C14 N3 H3N 124.7 . . ?
C11 N3 H3N 124.7 . . ?
C16 N4 C19 110.3(6) . . ?
C16 N4 H4N 124.9 . . ?
C19 N4 H4N 124.9 . . ?
O5 N5 C49 122.4(6) . . ?
O5 N5 C52 119.0(6) . . ?
C49 N5 C52 118.5(7) . . ?
O6 N6 C50 121.2(7) . . ?
O6 N6 C51 120.4(7) . . ?
C50 N6 C51 118.3(7) . . ?
C2 C1 N1 107.6(6) . . ?
C2 C1 C20 130.6(7) . . ?
N1 C1 C20 121.8(6) . . ?
C1 C2 C3 107.8(6) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
C4 C3 C2 108.4(6) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C3 C4 N1 106.8(5) . . ?
C3 C4 C5 132.2(6) . . ?
N1 C4 C5 120.5(6) . . ?
C6 C5 C4 112.6(5) . . ?
C6 C5 C25 110.4(5) . . ?
C4 C5 C25 111.2(5) . . ?
C6 C5 C21 108.4(5) . . ?
C4 C5 C21 107.5(5) . . ?
C25 C5 C21 106.4(5) . . ?
N2 C6 C7 106.6(6) . . ?
N2 C6 C5 123.4(7) . . ?
C7 C6 C5 129.6(7) . . ?
C6 C7 C8 106.9(6) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 H7 126.6 . . ?
C9 C8 C7 109.8(6) . . ?
C9 C8 H8 125.1 . . ?
C7 C8 H8 125.1 . . ?
C8 C9 N2 105.6(6) . . ?
C8 C9 C10 131.3(7) . . ?
N2 C9 C10 123.1(7) . . ?
C11 C10 C9 110.2(5) . . ?
C11 C10 C31 110.1(5) . . ?
C9 C10 C31 112.7(6) . . ?
C11 C10 C22 107.8(5) . . ?
C9 C10 C22 108.4(5) . . ?
C31 C10 C22 107.5(5) . . ?
C12 C11 N3 105.3(6) . . ?
C12 C11 C10 132.9(7) . . ?
N3 C11 C10 121.7(6) . . ?
C11 C12 C13 109.7(7) . . ?
C11 C12 H12 125.1 . . ?
C13 C12 H12 125.1 . . ?
C14 C13 C12 107.1(6) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
N3 C14 C13 107.2(5) . . ?
N3 C14 C15 121.3(6) . . ?
C13 C14 C15 131.3(7) . . ?
C16 C15 C37 111.1(6) . . ?
C16 C15 C14 111.5(5) . . ?
C37 C15 C14 109.9(5) . . ?
C16 C15 C23 109.1(5) . . ?
C37 C15 C23 106.8(5) . . ?
C14 C15 C23 108.3(5) . . ?
C17 C16 N4 107.0(6) . . ?
C17 C16 C15 131.7(7) . . ?
N4 C16 C15 121.2(7) . . ?
C16 C17 C18 108.4(6) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
C19 C18 C17 107.8(6) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
C18 C19 N4 106.5(6) . . ?
C18 C19 C20 132.4(7) . . ?
N4 C19 C20 121.1(7) . . ?
C19 C20 C24 107.8(5) . . ?
C19 C20 C1 109.5(5) . . ?
C24 C20 C1 109.6(5) . . ?
C19 C20 C43 110.4(5) . . ?
C24 C20 C43 109.3(5) . . ?
C1 C20 C43 110.2(5) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 116.6(6) . . ?
C26 C25 C5 124.2(7) . . ?
C30 C25 C5 119.0(6) . . ?
C25 C26 C27 123.4(6) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C28 118.9(6) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 O1 118.3(7) . . ?
C29 C28 C27 119.1(6) . . ?
O1 C28 C27 122.5(7) . . ?
C28 C29 C30 120.8(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 121.1(6) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C36 C31 C32 117.1(7) . . ?
C36 C31 C10 120.7(7) . . ?
C32 C31 C10 122.0(7) . . ?
C33 C32 C31 121.6(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 120.4(8) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.6(8) . . ?
C33 C34 O2 123.2(8) . . ?
C35 C34 O2 116.2(8) . . ?
C34 C35 C36 118.9(7) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C31 C36 C35 121.3(6) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C42 116.4(6) . . ?
C38 C37 C15 121.9(7) . . ?
C42 C37 C15 121.4(7) . . ?
C39 C38 C37 123.3(7) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C40 119.0(7) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C41 C40 O3 120.2(8) . . ?
C41 C40 C39 118.3(7) . . ?
O3 C40 C39 121.4(8) . . ?
C40 C41 C42 122.7(7) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C37 120.2(7) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C48 C43 C44 117.3(6) . . ?
C48 C43 C20 121.0(6) . . ?
C44 C43 C20 121.6(7) . . ?
C45 C44 C43 121.4(6) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C44 119.7(7) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 O4 122.1(7) . . ?
C47 C46 C45 119.9(7) . . ?
O4 C46 C45 118.0(7) . . ?
C46 C47 C48 120.1(6) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 121.4(6) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
N5 C49 C50 121.1(7) . . ?
N5 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
N6 C50 C49 120.8(7) . . ?
N6 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
N6 C51 C52 121.0(7) . . ?
N6 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
N5 C52 C51 119.9(7) . . ?
N5 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C80 O7 H7O 109.5 . . ?
C86 O8 H8O 109.5 . . ?
C92 O9 H9O 109.5 . . ?
C98 O10 H10O 109.5 . . ?
C53 N7 C56 111.6(6) . . ?
C53 N7 H7N 124.2 . . ?
C56 N7 H7N 124.2 . . ?
C61 N8 C58 112.1(6) . . ?
C61 N8 H8N 124.0 . . ?
C58 N8 H8N 124.0 . . ?
C63 N9 C66 108.9(5) . . ?
C63 N9 H9N 125.6 . . ?
C66 N9 H9N 125.6 . . ?
C68 N10 C71 109.3(5) . . ?
C68 N10 H10N 125.3 . . ?
C71 N10 H10N 125.3 . . ?
C104 N11 C101 120.1(6) . . ?
C104 N11 O11 119.9(6) . . ?
C101 N11 O11 119.9(6) . . ?
O12 N12 C102 120.4(7) . . ?
O12 N12 C103 120.0(7) . . ?
C102 N12 C103 119.5(6) . . ?
N7 C53 C54 106.5(6) . . ?
N7 C53 C72 122.4(7) . . ?
C54 C53 C72 130.8(7) . . ?
C53 C54 C55 107.3(6) . . ?
C53 C54 H54 126.3 . . ?
C55 C54 H54 126.3 . . ?
C56 C55 C54 109.6(6) . . ?
C56 C55 H55 125.2 . . ?
C54 C55 H55 125.2 . . ?
C55 C56 N7 104.9(6) . . ?
C55 C56 C57 131.3(7) . . ?
N7 C56 C57 123.6(6) . . ?
C58 C57 C56 109.5(5) . . ?
C58 C57 C73 109.8(5) . . ?
C56 C57 C73 109.2(5) . . ?
C58 C57 C77 111.4(5) . . ?
C56 C57 C77 110.3(5) . . ?
C73 C57 C77 106.6(5) . . ?
C59 C58 N8 105.4(6) . . ?
C59 C58 C57 130.9(7) . . ?
N8 C58 C57 123.2(7) . . ?
C58 C59 C60 108.7(7) . . ?
C58 C59 H59 125.6 . . ?
C60 C59 H59 125.6 . . ?
C61 C60 C59 107.5(6) . . ?
C61 C60 H60 126.3 . . ?
C59 C60 H60 126.3 . . ?
N8 C61 C60 106.3(6) . . ?
N8 C61 C62 123.3(7) . . ?
C60 C61 C62 129.6(7) . . ?
C61 C62 C63 112.6(5) . . ?
C61 C62 C74 108.8(6) . . ?
C63 C62 C74 108.3(5) . . ?
C61 C62 C83 107.5(5) . . ?
C63 C62 C83 111.5(5) . . ?
C74 C62 C83 108.0(5) . . ?
C64 C63 N9 107.6(6) . . ?
C64 C63 C62 130.2(7) . . ?
N9 C63 C62 122.1(6) . . ?
C63 C64 C65 107.7(6) . . ?
C63 C64 H64 126.2 . . ?
C65 C64 H64 126.2 . . ?
C66 C65 C64 107.8(6) . . ?
C66 C65 H65 126.1 . . ?
C64 C65 H65 126.1 . . ?
C65 C66 N9 108.0(6) . . ?
C65 C66 C67 131.7(7) . . ?
N9 C66 C67 120.3(7) . . ?
C68 C67 C66 108.9(5) . . ?
C68 C67 C75 109.2(5) . . ?
C66 C67 C75 108.0(5) . . ?
C68 C67 C89 112.8(5) . . ?
C66 C67 C89 111.3(5) . . ?
C75 C67 C89 106.5(5) . . ?
C69 C68 N10 106.9(6) . . ?
C69 C68 C67 131.3(7) . . ?
N10 C68 C67 121.7(6) . . ?
C68 C69 C70 108.2(6) . . ?
C68 C69 H69 125.9 . . ?
C70 C69 H69 125.9 . . ?
C71 C70 C69 108.4(6) . . ?
C71 C70 H70 125.8 . . ?
C69 C70 H70 125.8 . . ?
C70 C71 N10 107.2(6) . . ?
C70 C71 C72 131.3(7) . . ?
N10 C71 C72 121.0(6) . . ?
C53 C72 C95 110.5(5) . . ?
C53 C72 C71 115.0(5) . . ?
C95 C72 C71 108.9(5) . . ?
C53 C72 C76 108.1(5) . . ?
C95 C72 C76 105.9(5) . . ?
C71 C72 C76 108.0(5) . . ?
C57 C73 H73A 109.5 . . ?
C57 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C57 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C62 C74 H74A 109.5 . . ?
C62 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C62 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C67 C75 H75A 109.5 . . ?
C67 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C67 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 C77 C78 117.6(6) . . ?
C82 C77 C57 119.9(6) . . ?
C78 C77 C57 122.3(6) . . ?
C77 C78 C79 120.9(6) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
C80 C79 C78 119.8(6) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 120.2(6) . . ?
C79 C80 O7 122.6(7) . . ?
C81 C80 O7 117.3(7) . . ?
C80 C81 C82 119.7(6) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 121.8(6) . . ?
C77 C82 H82 119.1 . . ?
C81 C82 H82 119.1 . . ?
C84 C83 C88 117.8(6) . . ?
C84 C83 C62 120.4(7) . . ?
C88 C83 C62 121.7(6) . . ?
C83 C84 C85 123.9(6) . . ?
C83 C84 H84 118.1 . . ?
C85 C84 H84 118.1 . . ?
C84 C85 C86 117.3(6) . . ?
C84 C85 H85 121.4 . . ?
C86 C85 H85 121.4 . . ?
C87 C86 O8 122.1(7) . . ?
C87 C86 C85 120.5(6) . . ?
O8 C86 C85 117.5(7) . . ?
C86 C87 C88 120.5(6) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C87 C88 C83 120.0(6) . . ?
C87 C88 H88 120.0 . . ?
C83 C88 H88 120.0 . . ?
C90 C89 C94 117.4(6) . . ?
C90 C89 C67 120.3(7) . . ?
C94 C89 C67 122.1(7) . . ?
C91 C90 C89 122.5(6) . . ?
C91 C90 H90 118.8 . . ?
C89 C90 H90 118.8 . . ?
C90 C91 C92 119.4(7) . . ?
C90 C91 H91 120.3 . . ?
C92 C91 H91 120.3 . . ?
C93 C92 O9 124.0(7) . . ?
C93 C92 C91 119.7(6) . . ?
O9 C92 C91 116.3(7) . . ?
C92 C93 C94 120.5(6) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C89 C94 C93 120.5(6) . . ?
C89 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C96 C95 C100 116.4(6) . . ?
C96 C95 C72 123.6(6) . . ?
C100 C95 C72 119.8(7) . . ?
C95 C96 C97 123.7(6) . . ?
C95 C96 H96 118.2 . . ?
C97 C96 H96 118.2 . . ?
C98 C97 C96 117.6(7) . . ?
C98 C97 H97 121.2 . . ?
C96 C97 H97 121.2 . . ?
C99 C98 C97 120.8(7) . . ?
C99 C98 O10 122.9(8) . . ?
C97 C98 O10 116.3(7) . . ?
C98 C99 C100 119.7(7) . . ?
C98 C99 H99 120.1 . . ?
C100 C99 H99 120.1 . . ?
C95 C100 C99 121.8(6) . . ?
C95 C100 H100 119.1 . . ?
C99 C100 H100 119.1 . . ?
N11 C101 C102 119.5(6) . . ?
N11 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
N12 C102 C101 120.9(7) . . ?
N12 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
N12 C103 C104 119.0(6) . . ?
N12 C103 H103 120.5 . . ?
C104 C103 H103 120.5 . . ?
N11 C104 C103 120.9(7) . . ?
N11 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C132 O13 H13O 109.5 . . ?
C138 O14 H14O 109.5 . . ?
C144 O15 H15O 109.5 . . ?
C150 O16 H16O 109.5 . . ?
C105 N13 C108 113.2(6) . . ?
C105 N13 H13N 123.4 . . ?
C108 N13 H13N 123.4 . . ?
C113 N14 C110 111.5(5) . . ?
C113 N14 H14N 124.3 . . ?
C110 N14 H14N 124.3 . . ?
C115 N15 C118 110.5(6) . . ?
C115 N15 H15N 124.7 . . ?
C118 N15 H15N 124.7 . . ?
C120 N16 C123 110.1(5) . . ?
C120 N16 H16N 124.9 . . ?
C123 N16 H16N 124.9 . . ?
O17 N17 C153 119.5(6) . . ?
O17 N17 C156 121.9(6) . . ?
C153 N17 C156 118.6(6) . . ?
O18 N18 C154 119.8(7) . . ?
O18 N18 C155 119.8(7) . . ?
C154 N18 C155 120.5(6) . . ?
N13 C105 C106 104.9(6) . . ?
N13 C105 C124 125.3(7) . . ?
C106 C105 C124 129.8(7) . . ?
C105 C106 C107 108.3(6) . . ?
C105 C106 H106 125.8 . . ?
C107 C106 H106 125.8 . . ?
C108 C107 C106 108.6(6) . . ?
C108 C107 H107 125.7 . . ?
C106 C107 H107 125.7 . . ?
C107 C108 N13 104.9(6) . . ?
C107 C108 C109 132.8(7) . . ?
N13 C108 C109 122.3(6) . . ?
C110 C109 C108 111.3(5) . . ?
C110 C109 C129 110.8(5) . . ?
C108 C109 C129 111.2(5) . . ?
C110 C109 C125 107.8(5) . . ?
C108 C109 C125 108.3(5) . . ?
C129 C109 C125 107.2(5) . . ?
C111 C110 N14 105.1(6) . . ?
C111 C110 C109 133.5(7) . . ?
N14 C110 C109 121.3(6) . . ?
C110 C111 C112 109.6(6) . . ?
C110 C111 H111 125.2 . . ?
C112 C111 H111 125.2 . . ?
C113 C112 C111 107.7(6) . . ?
C113 C112 H112 126.1 . . ?
C111 C112 H112 126.1 . . ?
N14 C113 C112 106.1(5) . . ?
N14 C113 C114 123.3(6) . . ?
C112 C113 C114 130.5(7) . . ?
C115 C114 C113 110.8(5) . . ?
C115 C114 C135 110.8(6) . . ?
C113 C114 C135 109.3(5) . . ?
C115 C114 C126 109.0(5) . . ?
C113 C114 C126 109.0(5) . . ?
C135 C114 C126 107.8(5) . . ?
C116 C115 N15 106.3(6) . . ?
C116 C115 C114 130.6(7) . . ?
N15 C115 C114 123.1(6) . . ?
C115 C116 C117 108.4(6) . . ?
C115 C116 H116 125.8 . . ?
C117 C116 H116 125.8 . . ?
C118 C117 C116 108.8(6) . . ?
C118 C117 H117 125.6 . . ?
C116 C117 H117 125.6 . . ?
C117 C118 N15 106.0(6) . . ?
C117 C118 C119 132.2(7) . . ?
N15 C118 C119 121.7(6) . . ?
C118 C119 C120 111.7(5) . . ?
C118 C119 C127 108.7(5) . . ?
C120 C119 C127 107.6(5) . . ?
C118 C119 C141 111.0(5) . . ?
C120 C119 C141 110.0(5) . . ?
C127 C119 C141 107.8(5) . . ?
C121 C120 N16 107.7(6) . . ?
C121 C120 C119 129.9(7) . . ?
N16 C120 C119 122.4(6) . . ?
C120 C121 C122 107.7(6) . . ?
C120 C121 H121 126.2 . . ?
C122 C121 H121 126.2 . . ?
C123 C122 C121 108.4(6) . . ?
C123 C122 H122 125.8 . . ?
C121 C122 H122 125.8 . . ?
C122 C123 N16 106.1(5) . . ?
C122 C123 C124 131.4(7) . . ?
N16 C123 C124 122.4(6) . . ?
C105 C124 C123 112.4(5) . . ?
C105 C124 C147 110.9(5) . . ?
C123 C124 C147 110.5(5) . . ?
C105 C124 C128 109.7(5) . . ?
C123 C124 C128 107.4(5) . . ?
C147 C124 C128 105.6(5) . . ?
C109 C125 H12D 109.5 . . ?
C109 C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
C109 C125 H12F 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C114 C126 H12J 109.5 . . ?
C114 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C114 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C119 C127 H12A 109.5 . . ?
C119 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C119 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C124 C128 H12G 109.5 . . ?
C124 C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C124 C128 H12I 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C134 C129 C130 117.2(6) . . ?
C134 C129 C109 122.7(6) . . ?
C130 C129 C109 120.0(6) . . ?
C131 C130 C129 121.5(6) . . ?
C131 C130 H130 119.2 . . ?
C129 C130 H130 119.2 . . ?
C132 C131 C130 119.5(6) . . ?
C132 C131 H131 120.3 . . ?
C130 C131 H131 120.3 . . ?
C131 C132 C133 120.6(7) . . ?
C131 C132 O13 118.0(7) . . ?
C133 C132 O13 121.3(7) . . ?
C132 C133 C134 119.2(6) . . ?
C132 C133 H133 120.4 . . ?
C134 C133 H133 120.4 . . ?
C129 C134 C133 121.8(6) . . ?
C129 C134 H134 119.1 . . ?
C133 C134 H134 119.1 . . ?
C136 C135 C140 115.4(6) . . ?
C136 C135 C114 121.8(7) . . ?
C140 C135 C114 122.6(7) . . ?
C135 C136 C137 124.6(6) . . ?
C135 C136 H136 117.7 . . ?
C137 C136 H136 117.7 . . ?
C136 C137 C138 118.0(6) . . ?
C136 C137 H137 121.0 . . ?
C138 C137 H137 121.0 . . ?
O14 C138 C139 118.1(8) . . ?
O14 C138 C137 122.6(7) . . ?
C139 C138 C137 119.2(6) . . ?
C140 C139 C138 121.4(7) . . ?
C140 C139 H139 119.3 . . ?
C138 C139 H139 119.3 . . ?
C139 C140 C135 121.3(6) . . ?
C139 C140 H140 119.4 . . ?
C135 C140 H140 119.4 . . ?
C146 C141 C142 117.1(6) . . ?
C146 C141 C119 122.9(6) . . ?
C142 C141 C119 119.9(6) . . ?
C143 C142 C141 122.0(6) . . ?
C143 C142 H142 119.0 . . ?
C141 C142 H142 119.0 . . ?
C144 C143 C142 118.6(6) . . ?
C144 C143 H143 120.7 . . ?
C142 C143 H143 120.7 . . ?
C143 C144 C145 121.7(6) . . ?
C143 C144 O15 122.0(7) . . ?
C145 C144 O15 116.3(7) . . ?
C144 C145 C146 118.0(6) . . ?
C144 C145 H145 121.0 . . ?
C146 C145 H145 121.0 . . ?
C141 C146 C145 122.6(6) . . ?
C141 C146 H146 118.7 . . ?
C145 C146 H146 118.7 . . ?
C148 C147 C152 116.2(5) . . ?
C148 C147 C124 122.6(7) . . ?
C152 C147 C124 121.0(6) . . ?
C149 C148 C147 122.8(6) . . ?
C149 C148 H148 118.6 . . ?
C147 C148 H148 118.6 . . ?
C148 C149 C150 119.4(6) . . ?
C148 C149 H149 120.3 . . ?
C150 C149 H149 120.3 . . ?
C151 C150 O16 123.7(7) . . ?
C151 C150 C149 119.0(6) . . ?
O16 C150 C149 117.3(7) . . ?
C150 C151 C152 120.1(6) . . ?
C150 C151 H151 120.0 . . ?
C152 C151 H151 120.0 . . ?
C151 C152 C147 122.5(6) . . ?
C151 C152 H152 118.8 . . ?
C147 C152 H152 118.8 . . ?
N17 C153 C154 121.0(6) . . ?
N17 C153 H153 119.5 . . ?
C154 C153 H153 119.5 . . ?
N18 C154 C153 119.9(6) . . ?
N18 C154 H154 120.1 . . ?
C153 C154 H154 120.1 . . ?
N18 C155 C156 119.5(6) . . ?
N18 C155 H155 120.2 . . ?
C156 C155 H155 120.2 . . ?
N17 C156 C155 120.5(6) . . ?
N17 C156 H156 119.7 . . ?
C155 C156 H156 119.7 . . ?
C1F O19 H19 109.5 . . ?
C1WA O20 H20O 109.5 . . ?
C1H O21 H21O 109.5 . . ?
O20 C1WA H1WA 109.5 . . ?
O20 C1WA H1WB 109.5 . . ?
H1WA C1WA H1WB 109.5 . . ?
O20 C1WA H1WC 109.5 . . ?
H1WA C1WA H1WC 109.5 . . ?
H1WB C1WA H1WC 109.5 . . ?
O19 C1F H1FA 109.5 . . ?
O19 C1F H1FB 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
O19 C1F H1FC 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
O21 C1H H1HA 109.5 . . ?
O21 C1H H1HB 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
O21 C1H H1HC 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C28 1.368(7) . ?
O1 H1O 0.8400 . ?
O2 C34 1.396(8) . ?
O2 H2O 0.8400 . ?
O3 C40 1.365(8) . ?
O3 H3O 0.8400 . ?
O4 C46 1.370(7) . ?
O4 H4O 0.8400 . ?
O5 N5 1.325(6) . ?
O6 N6 1.303(6) . ?
N1 C1 1.375(7) . ?
N1 C4 1.392(7) . ?
N1 H1N 0.8800 . ?
N2 C6 1.367(7) . ?
N2 C9 1.369(7) . ?
N2 H2N 0.8800 . ?
N3 C14 1.364(7) . ?
N3 C11 1.390(7) . ?
N3 H3N 0.8800 . ?
N4 C16 1.369(7) . ?
N4 C19 1.387(7) . ?
N4 H4N 0.8800 . ?
N5 C49 1.336(7) . ?
N5 C52 1.339(8) . ?
N6 C50 1.316(8) . ?
N6 C51 1.350(8) . ?
C1 C2 1.352(8) . ?
C1 C20 1.529(8) . ?
C2 C3 1.418(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.351(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.526(8) . ?
C5 C6 1.510(9) . ?
C5 C25 1.526(8) . ?
C5 C21 1.541(8) . ?
C6 C7 1.369(8) . ?
C7 C8 1.401(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.350(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.504(9) . ?
C10 C11 1.501(8) . ?
C10 C31 1.545(9) . ?
C10 C22 1.546(8) . ?
C11 C12 1.360(8) . ?
C12 C13 1.403(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.542(8) . ?
C15 C16 1.501(9) . ?
C15 C37 1.526(8) . ?
C15 C23 1.542(8) . ?
C16 C17 1.351(8) . ?
C17 C18 1.419(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.357(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.510(9) . ?
C20 C24 1.519(8) . ?
C20 C43 1.535(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.363(8) . ?
C25 C30 1.408(8) . ?
C26 C27 1.378(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(8) . ?
C29 C30 1.379(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.380(8) . ?
C31 C32 1.388(8) . ?
C32 C33 1.370(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.350(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(9) . ?
C35 C36 1.401(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.382(8) . ?
C37 C42 1.398(9) . ?
C38 C39 1.380(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.405(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.345(9) . ?
C41 C42 1.392(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.373(8) . ?
C43 C44 1.396(8) . ?
C44 C45 1.384(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(8) . ?
C47 C48 1.390(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.358(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.361(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
O7 C80 1.395(7) . ?
O7 H7O 0.8400 . ?
O8 C86 1.387(7) . ?
O8 H8O 0.8400 . ?
O9 C92 1.377(7) . ?
O9 H9O 0.8400 . ?
O10 C98 1.382(8) . ?
O10 H10O 0.8400 . ?
O11 N11 1.334(6) . ?
O12 N12 1.297(6) . ?
N7 C53 1.364(7) . ?
N7 C56 1.381(7) . ?
N7 H7N 0.8800 . ?
N8 C61 1.354(7) . ?
N8 C58 1.375(7) . ?
N8 H8N 0.8800 . ?
N9 C63 1.375(7) . ?
N9 C66 1.378(7) . ?
N9 H9N 0.8800 . ?
N10 C68 1.380(7) . ?
N10 C71 1.389(7) . ?
N10 H10N 0.8800 . ?
N11 C104 1.330(7) . ?
N11 C101 1.333(7) . ?
N12 C102 1.344(8) . ?
N12 C103 1.344(8) . ?
C53 C54 1.372(8) . ?
C53 C72 1.503(8) . ?
C54 C55 1.403(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.492(8) . ?
C57 C58 1.488(9) . ?
C57 C73 1.533(8) . ?
C57 C77 1.571(8) . ?
C58 C59 1.362(8) . ?
C59 C60 1.415(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.370(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.509(9) . ?
C62 C63 1.523(9) . ?
C62 C74 1.529(8) . ?
C62 C83 1.548(8) . ?
C63 C64 1.358(8) . ?
C64 C65 1.415(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.346(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.527(9) . ?
C67 C68 1.506(9) . ?
C67 C75 1.542(8) . ?
C67 C89 1.544(8) . ?
C68 C69 1.358(8) . ?
C69 C70 1.411(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.343(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.522(9) . ?
C72 C95 1.521(8) . ?
C72 C76 1.544(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C82 1.378(8) . ?
C77 C78 1.386(8) . ?
C78 C79 1.398(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.364(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.372(8) . ?
C81 C82 1.382(8) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.362(8) . ?
C83 C88 1.398(8) . ?
C84 C85 1.379(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.404(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.369(8) . ?
C87 C88 1.390(8) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.379(8) . ?
C89 C94 1.384(8) . ?
C90 C91 1.378(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.384(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.357(8) . ?
C93 C94 1.406(8) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.365(8) . ?
C95 C100 1.379(8) . ?
C96 C97 1.393(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.371(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.362(9) . ?
C99 C100 1.384(8) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.366(8) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.378(8) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
O13 C132 1.379(7) . ?
O13 H13O 0.8400 . ?
O14 C138 1.372(7) . ?
O14 H14O 0.8400 . ?
O15 C144 1.397(7) . ?
O15 H15O 0.8400 . ?
O16 C150 1.373(7) . ?
O16 H16O 0.8400 . ?
O17 N17 1.315(6) . ?
O18 N18 1.319(6) . ?
N13 C105 1.345(7) . ?
N13 C108 1.385(7) . ?
N13 H13N 0.8800 . ?
N14 C113 1.366(7) . ?
N14 C110 1.397(7) . ?
N14 H14N 0.8800 . ?
N15 C115 1.368(7) . ?
N15 C118 1.386(7) . ?
N15 H15N 0.8800 . ?
N16 C120 1.364(7) . ?
N16 C123 1.394(7) . ?
N16 H16N 0.8800 . ?
N17 C153 1.344(7) . ?
N17 C156 1.346(7) . ?
N18 C154 1.322(7) . ?
N18 C155 1.347(7) . ?
C105 C106 1.397(8) . ?
C105 C124 1.488(9) . ?
C106 C107 1.403(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.370(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.492(9) . ?
C109 C110 1.484(8) . ?
C109 C129 1.548(8) . ?
C109 C125 1.550(8) . ?
C110 C111 1.352(8) . ?
C111 C112 1.414(8) . ?
C111 H111 0.9500 . ?
C112 C113 1.372(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.523(8) . ?
C114 C115 1.512(9) . ?
C114 C135 1.526(8) . ?
C114 C126 1.528(8) . ?
C115 C116 1.360(8) . ?
C116 C117 1.398(8) . ?
C116 H116 0.9500 . ?
C117 C118 1.351(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.504(8) . ?
C119 C120 1.529(8) . ?
C119 C127 1.531(8) . ?
C119 C141 1.552(8) . ?
C120 C121 1.348(8) . ?
C121 C122 1.426(8) . ?
C121 H121 0.9500 . ?
C122 C123 1.352(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.506(8) . ?
C124 C147 1.539(8) . ?
C124 C128 1.543(8) . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 C134 1.375(8) . ?
C129 C130 1.393(8) . ?
C130 C131 1.381(8) . ?
C130 H130 0.9500 . ?
C131 C132 1.365(8) . ?
C131 H131 0.9500 . ?
C132 C133 1.373(8) . ?
C133 C134 1.386(8) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.376(8) . ?
C135 C140 1.410(8) . ?
C136 C137 1.380(8) . ?
C136 H136 0.9500 . ?
C137 C138 1.390(8) . ?
C137 H137 0.9500 . ?
C138 C139 1.380(8) . ?
C139 C140 1.363(8) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C146 1.360(8) . ?
C141 C142 1.399(8) . ?
C142 C143 1.383(8) . ?
C142 H142 0.9500 . ?
C143 C144 1.367(8) . ?
C143 H143 0.9500 . ?
C144 C145 1.374(8) . ?
C145 C146 1.402(8) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.377(8) . ?
C147 C152 1.385(8) . ?
C148 C149 1.376(8) . ?
C148 H148 0.9500 . ?
C149 C150 1.398(8) . ?
C149 H149 0.9500 . ?
C150 C151 1.365(8) . ?
C151 C152 1.382(8) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C153 C154 1.358(8) . ?
C153 H153 0.9500 . ?
C154 H154 0.9500 . ?
C155 C156 1.362(8) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
O19 C1F 1.421(7) . ?
O19 H19 0.8400 . ?
O20 C1WA 1.407(7) . ?
O20 H20O 0.8400 . ?
O21 C1H 1.413(6) . ?
O21 H21O 0.8400 . ?
C1WA H1WA 0.9800 . ?
C1WA H1WB 0.9800 . ?
C1WA H1WC 0.9800 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O19 0.84 1.83 2.661(6) 173.5 .
O2 H2O O3 0.84 2.24 2.966(7) 145.3 3_565
O3 H3O O6 0.84 1.89 2.724(7) 170.4 3_565
O4 H4O O1 0.84 2.04 2.778(6) 146.3 3_665
N1 H1N O5 0.88 2.06 2.930(7) 168.5 .
N2 H2N O5 0.88 2.10 2.983(6) 175.5 .
N3 H3N O5 0.88 2.11 2.974(7) 168.3 .
N4 H4N O5 0.88 2.07 2.941(7) 171.1 .
O7 H7O O15 0.84 1.89 2.707(6) 163.9 3_666
O8 H8O O18 0.84 1.86 2.692(5) 171.4 3_666
O9 H9O O16 0.84 1.95 2.762(6) 160.9 3_666
N7 H7N O11 0.88 2.03 2.890(7) 166.8 .
N8 H8N O11 0.88 2.06 2.922(7) 168.1 .
N9 H9N O11 0.88 2.10 2.947(7) 161.8 .
N10 H10N O11 0.88 2.04 2.920(6) 174.7 .
O13 H13O O10 0.84 1.86 2.692(6) 170.0 3_766
O14 H14O O7 0.84 1.93 2.762(6) 168.9 3_766
O15 H15O O21 0.84 1.73 2.561(6) 169.9 .
O16 H16O O20 0.84 1.84 2.676(7) 171.7 .
N13 H13N O17 0.88 2.06 2.936(6) 176.4 .
N14 H14N O17 0.88 2.20 3.019(7) 155.1 .
N15 H15N O17 0.88 2.17 3.036(7) 170.0 .
N16 H16N O17 0.88 2.02 2.883(7) 165.6 .
O21 H21O O8 0.84 1.95 2.755(6) 161.6 3_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -0.2(6) . . . . ?
C4 N1 C1 C20 -179.5(5) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
C20 C1 C2 C3 178.9(6) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 N1 -0.9(6) . . . . ?
C2 C3 C4 C5 171.4(6) . . . . ?
C1 N1 C4 C3 0.7(6) . . . . ?
C1 N1 C4 C5 -172.7(5) . . . . ?
C3 C4 C5 C6 118.6(7) . . . . ?
N1 C4 C5 C6 -70.0(7) . . . . ?
C3 C4 C5 C25 -116.8(7) . . . . ?
N1 C4 C5 C25 54.5(7) . . . . ?
C3 C4 C5 C21 -0.7(9) . . . . ?
N1 C4 C5 C21 170.7(5) . . . . ?
C9 N2 C6 C7 -0.5(6) . . . . ?
C9 N2 C6 C5 173.3(5) . . . . ?
C4 C5 C6 N2 63.6(7) . . . . ?
C25 C5 C6 N2 -61.4(7) . . . . ?
C21 C5 C6 N2 -177.6(5) . . . . ?
C4 C5 C6 C7 -124.1(7) . . . . ?
C25 C5 C6 C7 110.9(7) . . . . ?
C21 C5 C6 C7 -5.3(8) . . . . ?
N2 C6 C7 C8 0.3(6) . . . . ?
C5 C6 C7 C8 -172.9(6) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C7 C8 C9 N2 -0.2(6) . . . . ?
C7 C8 C9 C10 -179.5(6) . . . . ?
C6 N2 C9 C8 0.4(6) . . . . ?
C6 N2 C9 C10 179.7(5) . . . . ?
C8 C9 C10 C11 111.5(7) . . . . ?
N2 C9 C10 C11 -67.7(7) . . . . ?
C8 C9 C10 C31 -125.1(7) . . . . ?
N2 C9 C10 C31 55.7(8) . . . . ?
C8 C9 C10 C22 -6.3(9) . . . . ?
N2 C9 C10 C22 174.5(5) . . . . ?
C14 N3 C11 C12 -1.3(6) . . . . ?
C14 N3 C11 C10 175.0(5) . . . . ?
C9 C10 C11 C12 -106.9(8) . . . . ?
C31 C10 C11 C12 128.3(7) . . . . ?
C22 C10 C11 C12 11.3(10) . . . . ?
C9 C10 C11 N3 78.0(7) . . . . ?
C31 C10 C11 N3 -46.8(7) . . . . ?
C22 C10 C11 N3 -163.8(5) . . . . ?
N3 C11 C12 C13 0.3(7) . . . . ?
C10 C11 C12 C13 -175.4(6) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C11 N3 C14 C13 1.8(6) . . . . ?
C11 N3 C14 C15 -175.3(5) . . . . ?
C12 C13 C14 N3 -1.6(6) . . . . ?
C12 C13 C14 C15 175.1(6) . . . . ?
N3 C14 C15 C16 -71.5(7) . . . . ?
C13 C14 C15 C16 112.3(7) . . . . ?
N3 C14 C15 C37 52.2(7) . . . . ?
C13 C14 C15 C37 -124.1(7) . . . . ?
N3 C14 C15 C23 168.5(5) . . . . ?
C13 C14 C15 C23 -7.8(9) . . . . ?
C19 N4 C16 C17 -2.0(6) . . . . ?
C19 N4 C16 C15 175.8(5) . . . . ?
C37 C15 C16 C17 123.2(7) . . . . ?
C14 C15 C16 C17 -113.9(7) . . . . ?
C23 C15 C16 C17 5.7(9) . . . . ?
C37 C15 C16 N4 -54.0(7) . . . . ?
C14 C15 C16 N4 68.9(7) . . . . ?
C23 C15 C16 N4 -171.5(5) . . . . ?
N4 C16 C17 C18 1.6(6) . . . . ?
C15 C16 C17 C18 -175.9(6) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 N4 -0.6(6) . . . . ?
C17 C18 C19 C20 177.4(6) . . . . ?
C16 N4 C19 C18 1.6(6) . . . . ?
C16 N4 C19 C20 -176.7(5) . . . . ?
C18 C19 C20 C24 -13.0(9) . . . . ?
N4 C19 C20 C24 164.7(5) . . . . ?
C18 C19 C20 C1 106.1(7) . . . . ?
N4 C19 C20 C1 -76.1(7) . . . . ?
C18 C19 C20 C43 -132.3(6) . . . . ?
N4 C19 C20 C43 45.4(7) . . . . ?
C2 C1 C20 C19 -103.5(7) . . . . ?
N1 C1 C20 C19 75.7(7) . . . . ?
C2 C1 C20 C24 14.5(9) . . . . ?
N1 C1 C20 C24 -166.3(5) . . . . ?
C2 C1 C20 C43 134.9(6) . . . . ?
N1 C1 C20 C43 -45.9(7) . . . . ?
C6 C5 C25 C26 -20.2(8) . . . . ?
C4 C5 C25 C26 -146.0(6) . . . . ?
C21 C5 C25 C26 97.2(7) . . . . ?
C6 C5 C25 C30 165.0(5) . . . . ?
C4 C5 C25 C30 39.3(7) . . . . ?
C21 C5 C25 C30 -77.6(6) . . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
C5 C25 C26 C27 -174.6(5) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C26 C27 C28 C29 2.3(8) . . . . ?
C26 C27 C28 O1 179.6(5) . . . . ?
O1 C28 C29 C30 179.9(5) . . . . ?
C27 C28 C29 C30 -2.7(8) . . . . ?
C28 C29 C30 C25 1.9(8) . . . . ?
C26 C25 C30 C29 -0.6(8) . . . . ?
C5 C25 C30 C29 174.5(5) . . . . ?
C11 C10 C31 C36 -34.6(8) . . . . ?
C9 C10 C31 C36 -158.1(6) . . . . ?
C22 C10 C31 C36 82.6(7) . . . . ?
C11 C10 C31 C32 151.2(6) . . . . ?
C9 C10 C31 C32 27.7(8) . . . . ?
C22 C10 C31 C32 -91.7(7) . . . . ?
C36 C31 C32 C33 1.2(10) . . . . ?
C10 C31 C32 C33 175.6(6) . . . . ?
C31 C32 C33 C34 -0.7(11) . . . . ?
C32 C33 C34 C35 1.5(11) . . . . ?
C32 C33 C34 O2 179.1(6) . . . . ?
C33 C34 C35 C36 -2.7(10) . . . . ?
O2 C34 C35 C36 179.6(5) . . . . ?
C32 C31 C36 C35 -2.4(9) . . . . ?
C10 C31 C36 C35 -176.9(5) . . . . ?
C34 C35 C36 C31 3.2(9) . . . . ?
C16 C15 C37 C38 155.9(6) . . . . ?
C14 C15 C37 C38 32.0(8) . . . . ?
C23 C15 C37 C38 -85.2(7) . . . . ?
C16 C15 C37 C42 -30.3(8) . . . . ?
C14 C15 C37 C42 -154.2(6) . . . . ?
C23 C15 C37 C42 88.6(7) . . . . ?
C42 C37 C38 C39 2.7(9) . . . . ?
C15 C37 C38 C39 176.8(5) . . . . ?
C37 C38 C39 C40 -1.4(9) . . . . ?
C38 C39 C40 C41 0.2(9) . . . . ?
C38 C39 C40 O3 178.9(5) . . . . ?
O3 C40 C41 C42 -179.2(5) . . . . ?
C39 C40 C41 C42 -0.6(9) . . . . ?
C40 C41 C42 C37 2.0(9) . . . . ?
C38 C37 C42 C41 -2.9(8) . . . . ?
C15 C37 C42 C41 -177.0(5) . . . . ?
C19 C20 C43 C48 31.9(8) . . . . ?
C24 C20 C43 C48 -86.5(7) . . . . ?
C1 C20 C43 C48 153.0(6) . . . . ?
C19 C20 C43 C44 -150.8(6) . . . . ?
C24 C20 C43 C44 90.8(7) . . . . ?
C1 C20 C43 C44 -29.7(8) . . . . ?
C48 C43 C44 C45 -3.2(8) . . . . ?
C20 C43 C44 C45 179.4(5) . . . . ?
C43 C44 C45 C46 0.5(9) . . . . ?
C44 C45 C46 C47 2.5(9) . . . . ?
C44 C45 C46 O4 -178.5(5) . . . . ?
O4 C46 C47 C48 178.3(5) . . . . ?
C45 C46 C47 C48 -2.7(9) . . . . ?
C44 C43 C48 C47 3.0(9) . . . . ?
C20 C43 C48 C47 -179.6(5) . . . . ?
C46 C47 C48 C43 -0.1(9) . . . . ?
O5 N5 C49 C50 175.7(5) . . . . ?
C52 N5 C49 C50 -2.5(8) . . . . ?
O6 N6 C50 C49 -176.8(5) . . . . ?
C51 N6 C50 C49 4.9(9) . . . . ?
N5 C49 C50 N6 -0.5(9) . . . . ?
O6 N6 C51 C52 175.4(6) . . . . ?
C50 N6 C51 C52 -6.4(9) . . . . ?
O5 N5 C52 C51 -177.3(5) . . . . ?
C49 N5 C52 C51 1.0(9) . . . . ?
N6 C51 C52 N5 3.4(10) . . . . ?
C56 N7 C53 C54 2.4(6) . . . . ?
C56 N7 C53 C72 -172.4(5) . . . . ?
N7 C53 C54 C55 -0.8(6) . . . . ?
C72 C53 C54 C55 173.4(6) . . . . ?
C53 C54 C55 C56 -1.1(7) . . . . ?
C54 C55 C56 N7 2.5(6) . . . . ?
C54 C55 C56 C57 177.2(6) . . . . ?
C53 N7 C56 C55 -3.0(6) . . . . ?
C53 N7 C56 C57 -178.3(5) . . . . ?
C55 C56 C57 C58 -99.0(8) . . . . ?
N7 C56 C57 C58 74.9(7) . . . . ?
C55 C56 C57 C73 21.3(9) . . . . ?
N7 C56 C57 C73 -164.9(5) . . . . ?
C55 C56 C57 C77 138.0(6) . . . . ?
N7 C56 C57 C77 -48.1(7) . . . . ?
C61 N8 C58 C59 1.7(6) . . . . ?
C61 N8 C58 C57 174.3(5) . . . . ?
C56 C57 C58 C59 99.8(7) . . . . ?
C73 C57 C58 C59 -20.1(9) . . . . ?
C77 C57 C58 C59 -137.9(6) . . . . ?
C56 C57 C58 N8 -70.7(7) . . . . ?
C73 C57 C58 N8 169.4(5) . . . . ?
C77 C57 C58 N8 51.6(7) . . . . ?
N8 C58 C59 C60 -1.3(7) . . . . ?
C57 C58 C59 C60 -173.1(6) . . . . ?
C58 C59 C60 C61 0.5(7) . . . . ?
C58 N8 C61 C60 -1.4(6) . . . . ?
C58 N8 C61 C62 169.6(5) . . . . ?
C59 C60 C61 N8 0.5(7) . . . . ?
C59 C60 C61 C62 -169.7(6) . . . . ?
N8 C61 C62 C63 69.2(7) . . . . ?
C60 C61 C62 C63 -122.0(7) . . . . ?
N8 C61 C62 C74 -170.7(5) . . . . ?
C60 C61 C62 C74 -1.9(9) . . . . ?
N8 C61 C62 C83 -53.9(7) . . . . ?
C60 C61 C62 C83 114.8(7) . . . . ?
C66 N9 C63 C64 0.2(6) . . . . ?
C66 N9 C63 C62 -176.4(5) . . . . ?
C61 C62 C63 C64 115.5(7) . . . . ?
C74 C62 C63 C64 -4.9(9) . . . . ?
C83 C62 C63 C64 -123.6(7) . . . . ?
C61 C62 C63 N9 -68.8(7) . . . . ?
C74 C62 C63 N9 170.8(5) . . . . ?
C83 C62 C63 N9 52.1(7) . . . . ?
N9 C63 C64 C65 -0.7(6) . . . . ?
C62 C63 C64 C65 175.6(6) . . . . ?
C63 C64 C65 C66 0.8(7) . . . . ?
C64 C65 C66 N9 -0.7(7) . . . . ?
C64 C65 C66 C67 179.7(6) . . . . ?
C63 N9 C66 C65 0.3(6) . . . . ?
C63 N9 C66 C67 180.0(5) . . . . ?
C65 C66 C67 C68 -100.7(8) . . . . ?
N9 C66 C67 C68 79.7(7) . . . . ?
C65 C66 C67 C75 17.8(9) . . . . ?
N9 C66 C67 C75 -161.8(5) . . . . ?
C65 C66 C67 C89 134.4(7) . . . . ?
N9 C66 C67 C89 -45.2(7) . . . . ?
C71 N10 C68 C69 0.9(6) . . . . ?
C71 N10 C68 C67 177.4(5) . . . . ?
C66 C67 C68 C69 105.6(7) . . . . ?
C75 C67 C68 C69 -12.1(9) . . . . ?
C89 C67 C68 C69 -130.3(6) . . . . ?
C66 C67 C68 N10 -69.9(7) . . . . ?
C75 C67 C68 N10 172.4(5) . . . . ?
C89 C67 C68 N10 54.2(7) . . . . ?
N10 C68 C69 C70 -1.4(6) . . . . ?
C67 C68 C69 C70 -177.4(6) . . . . ?
C68 C69 C70 C71 1.4(7) . . . . ?
C69 C70 C71 N10 -0.8(6) . . . . ?
C69 C70 C71 C72 -172.2(6) . . . . ?
C68 N10 C71 C70 0.0(6) . . . . ?
C68 N10 C71 C72 172.4(5) . . . . ?
N7 C53 C72 C95 55.1(7) . . . . ?
C54 C53 C72 C95 -118.3(7) . . . . ?
N7 C53 C72 C71 -68.8(7) . . . . ?
C54 C53 C72 C71 117.9(7) . . . . ?
N7 C53 C72 C76 170.5(5) . . . . ?
C54 C53 C72 C76 -2.9(8) . . . . ?
C70 C71 C72 C53 -126.6(7) . . . . ?
N10 C71 C72 C53 63.0(7) . . . . ?
C70 C71 C72 C95 108.8(7) . . . . ?
N10 C71 C72 C95 -61.7(7) . . . . ?
C70 C71 C72 C76 -5.8(8) . . . . ?
N10 C71 C72 C76 -176.2(5) . . . . ?
C58 C57 C77 C82 -162.6(5) . . . . ?
C56 C57 C77 C82 -40.7(7) . . . . ?
C73 C57 C77 C82 77.7(7) . . . . ?
C58 C57 C77 C78 22.8(8) . . . . ?
C56 C57 C77 C78 144.7(6) . . . . ?
C73 C57 C77 C78 -96.9(7) . . . . ?
C82 C77 C78 C79 3.8(8) . . . . ?
C57 C77 C78 C79 178.5(5) . . . . ?
C77 C78 C79 C80 -2.0(8) . . . . ?
C78 C79 C80 C81 -0.5(9) . . . . ?
C78 C79 C80 O7 -179.4(5) . . . . ?
C79 C80 C81 C82 1.1(9) . . . . ?
O7 C80 C81 C82 -179.9(5) . . . . ?
C78 C77 C82 C81 -3.2(9) . . . . ?
C57 C77 C82 C81 -178.1(5) . . . . ?
C80 C81 C82 C77 0.8(9) . . . . ?
C61 C62 C83 C84 -36.8(8) . . . . ?
C63 C62 C83 C84 -160.7(6) . . . . ?
C74 C62 C83 C84 80.4(7) . . . . ?
C61 C62 C83 C88 146.2(6) . . . . ?
C63 C62 C83 C88 22.3(8) . . . . ?
C74 C62 C83 C88 -96.6(7) . . . . ?
C88 C83 C84 C85 -1.2(9) . . . . ?
C62 C83 C84 C85 -178.4(6) . . . . ?
C83 C84 C85 C86 -1.2(9) . . . . ?
C84 C85 C86 C87 1.9(9) . . . . ?
C84 C85 C86 O8 -178.4(5) . . . . ?
O8 C86 C87 C88 -179.9(5) . . . . ?
C85 C86 C87 C88 -0.2(9) . . . . ?
C86 C87 C88 C83 -2.3(9) . . . . ?
C84 C83 C88 C87 3.0(8) . . . . ?
C62 C83 C88 C87 -179.9(5) . . . . ?
C68 C67 C89 C90 -162.6(6) . . . . ?
C66 C67 C89 C90 -39.9(8) . . . . ?
C75 C67 C89 C90 77.6(7) . . . . ?
C68 C67 C89 C94 21.8(8) . . . . ?
C66 C67 C89 C94 144.5(6) . . . . ?
C75 C67 C89 C94 -97.9(7) . . . . ?
C94 C89 C90 C91 0.1(9) . . . . ?
C67 C89 C90 C91 -175.7(5) . . . . ?
C89 C90 C91 C92 -1.2(9) . . . . ?
C90 C91 C92 C93 3.2(9) . . . . ?
C90 C91 C92 O9 -179.8(5) . . . . ?
O9 C92 C93 C94 179.2(5) . . . . ?
C91 C92 C93 C94 -4.0(9) . . . . ?
C90 C89 C94 C93 -0.8(8) . . . . ?
C67 C89 C94 C93 174.9(5) . . . . ?
C92 C93 C94 C89 2.8(9) . . . . ?
C53 C72 C95 C96 19.8(8) . . . . ?
C71 C72 C95 C96 147.1(6) . . . . ?
C76 C72 C95 C96 -97.0(7) . . . . ?
C53 C72 C95 C100 -166.7(6) . . . . ?
C71 C72 C95 C100 -39.4(8) . . . . ?
C76 C72 C95 C100 76.5(7) . . . . ?
C100 C95 C96 C97 1.6(9) . . . . ?
C72 C95 C96 C97 175.3(6) . . . . ?
C95 C96 C97 C98 -3.7(9) . . . . ?
C96 C97 C98 C99 3.2(9) . . . . ?
C96 C97 C98 O10 -175.8(5) . . . . ?
C97 C98 C99 C100 -0.9(10) . . . . ?
O10 C98 C99 C100 178.1(6) . . . . ?
C96 C95 C100 C99 1.0(9) . . . . ?
C72 C95 C100 C99 -173.0(6) . . . . ?
C98 C99 C100 C95 -1.3(10) . . . . ?
C104 N11 C101 C102 4.1(8) . . . . ?
O11 N11 C101 C102 -176.7(5) . . . . ?
O12 N12 C102 C101 176.4(5) . . . . ?
C103 N12 C102 C101 -0.7(9) . . . . ?
N11 C101 C102 N12 -2.4(9) . . . . ?
O12 N12 C103 C104 -175.1(5) . . . . ?
C102 N12 C103 C104 2.0(9) . . . . ?
C101 N11 C104 C103 -2.8(9) . . . . ?
O11 N11 C104 C103 178.0(5) . . . . ?
N12 C103 C104 N11 -0.3(9) . . . . ?
C108 N13 C105 C106 -0.7(6) . . . . ?
C108 N13 C105 C124 178.0(5) . . . . ?
N13 C105 C106 C107 0.7(6) . . . . ?
C124 C105 C106 C107 -177.9(6) . . . . ?
C105 C106 C107 C108 -0.5(7) . . . . ?
C106 C107 C108 N13 0.1(6) . . . . ?
C106 C107 C108 C109 -179.5(6) . . . . ?
C105 N13 C108 C107 0.4(6) . . . . ?
C105 N13 C108 C109 -179.9(5) . . . . ?
C107 C108 C109 C110 111.6(7) . . . . ?
N13 C108 C109 C110 -68.0(7) . . . . ?
C107 C108 C109 C129 -124.3(7) . . . . ?
N13 C108 C109 C129 56.1(7) . . . . ?
C107 C108 C109 C125 -6.8(9) . . . . ?
N13 C108 C109 C125 173.6(5) . . . . ?
C113 N14 C110 C111 -1.4(6) . . . . ?
C113 N14 C110 C109 176.5(5) . . . . ?
C108 C109 C110 C111 -98.0(8) . . . . ?
C129 C109 C110 C111 137.7(7) . . . . ?
C125 C109 C110 C111 20.6(9) . . . . ?
C108 C109 C110 N14 84.8(7) . . . . ?
C129 C109 C110 N14 -39.5(7) . . . . ?
C125 C109 C110 N14 -156.6(5) . . . . ?
N14 C110 C111 C112 0.3(6) . . . . ?
C109 C110 C111 C112 -177.2(6) . . . . ?
C110 C111 C112 C113 0.8(7) . . . . ?
C110 N14 C113 C112 1.9(6) . . . . ?
C110 N14 C113 C114 -175.2(5) . . . . ?
C111 C112 C113 N14 -1.7(6) . . . . ?
C111 C112 C113 C114 175.2(6) . . . . ?
N14 C113 C114 C115 -76.6(7) . . . . ?
C112 C113 C114 C115 107.0(7) . . . . ?
N14 C113 C114 C135 45.7(8) . . . . ?
C112 C113 C114 C135 -130.6(7) . . . . ?
N14 C113 C114 C126 163.4(5) . . . . ?
C112 C113 C114 C126 -13.0(9) . . . . ?
C118 N15 C115 C116 -0.5(6) . . . . ?
C118 N15 C115 C114 177.8(5) . . . . ?
C113 C114 C115 C116 -125.6(6) . . . . ?
C135 C114 C115 C116 112.9(6) . . . . ?
C126 C114 C115 C116 -5.6(8) . . . . ?
C113 C114 C115 N15 56.5(7) . . . . ?
C135 C114 C115 N15 -65.0(7) . . . . ?
C126 C114 C115 N15 176.5(5) . . . . ?
N15 C115 C116 C117 0.2(6) . . . . ?
C114 C115 C116 C117 -178.0(5) . . . . ?
C115 C116 C117 C118 0.1(6) . . . . ?
C116 C117 C118 N15 -0.4(6) . . . . ?
C116 C117 C118 C119 174.4(5) . . . . ?
C115 N15 C118 C117 0.6(6) . . . . ?
C115 N15 C118 C119 -174.9(5) . . . . ?
C117 C118 C119 C120 120.6(7) . . . . ?
N15 C118 C119 C120 -65.2(7) . . . . ?
C117 C118 C119 C127 2.1(8) . . . . ?
N15 C118 C119 C127 176.3(5) . . . . ?
C117 C118 C119 C141 -116.3(7) . . . . ?
N15 C118 C119 C141 57.9(7) . . . . ?
C123 N16 C120 C121 -1.7(6) . . . . ?
C123 N16 C120 C119 176.9(5) . . . . ?
C118 C119 C120 C121 -102.8(7) . . . . ?
C127 C119 C120 C121 16.4(8) . . . . ?
C141 C119 C120 C121 133.5(6) . . . . ?
C118 C119 C120 N16 78.9(7) . . . . ?
C127 C119 C120 N16 -162.0(5) . . . . ?
C141 C119 C120 N16 -44.8(7) . . . . ?
N16 C120 C121 C122 1.1(6) . . . . ?
C119 C120 C121 C122 -177.5(6) . . . . ?
C120 C121 C122 C123 0.0(7) . . . . ?
C121 C122 C123 N16 -1.0(6) . . . . ?
C121 C122 C123 C124 175.5(6) . . . . ?
C120 N16 C123 C122 1.7(6) . . . . ?
C120 N16 C123 C124 -175.2(5) . . . . ?
N13 C105 C124 C123 60.4(8) . . . . ?
C106 C105 C124 C123 -121.2(7) . . . . ?
N13 C105 C124 C147 -63.8(7) . . . . ?
C106 C105 C124 C147 114.5(7) . . . . ?
N13 C105 C124 C128 179.9(5) . . . . ?
C106 C105 C124 C128 -1.8(8) . . . . ?
C122 C123 C124 C105 112.8(7) . . . . ?
N16 C123 C124 C105 -71.2(7) . . . . ?
C122 C123 C124 C147 -122.7(7) . . . . ?
N16 C123 C124 C147 53.3(8) . . . . ?
C122 C123 C124 C128 -8.0(9) . . . . ?
N16 C123 C124 C128 168.1(5) . . . . ?
C110 C109 C129 C134 145.6(6) . . . . ?
C108 C109 C129 C134 21.2(8) . . . . ?
C125 C109 C129 C134 -96.9(6) . . . . ?
C110 C109 C129 C130 -37.0(7) . . . . ?
C108 C109 C129 C130 -161.5(5) . . . . ?
C125 C109 C129 C130 80.4(7) . . . . ?
C134 C129 C130 C131 -3.1(8) . . . . ?
C109 C129 C130 C131 179.5(5) . . . . ?
C129 C130 C131 C132 0.9(9) . . . . ?
C130 C131 C132 C133 2.2(9) . . . . ?
C130 C131 C132 O13 -176.2(5) . . . . ?
C131 C132 C133 C134 -3.0(9) . . . . ?
O13 C132 C133 C134 175.4(5) . . . . ?
C130 C129 C134 C133 2.2(8) . . . . ?
C109 C129 C134 C133 179.6(5) . . . . ?
C132 C133 C134 C129 0.7(9) . . . . ?
C115 C114 C135 C136 164.1(6) . . . . ?
C113 C114 C135 C136 41.8(8) . . . . ?
C126 C114 C135 C136 -76.6(7) . . . . ?
C115 C114 C135 C140 -20.7(8) . . . . ?
C113 C114 C135 C140 -143.0(6) . . . . ?
C126 C114 C135 C140 98.6(7) . . . . ?
C140 C135 C136 C137 3.9(8) . . . . ?
C114 C135 C136 C137 179.4(5) . . . . ?
C135 C136 C137 C138 -0.8(8) . . . . ?
C136 C137 C138 O14 175.0(5) . . . . ?
C136 C137 C138 C139 -2.0(8) . . . . ?
O14 C138 C139 C140 -175.6(5) . . . . ?
C137 C138 C139 C140 1.5(8) . . . . ?
C138 C139 C140 C135 1.8(9) . . . . ?
C136 C135 C140 C139 -4.3(8) . . . . ?
C114 C135 C140 C139 -179.8(5) . . . . ?
C118 C119 C141 C146 -155.2(6) . . . . ?
C120 C119 C141 C146 -31.1(8) . . . . ?
C127 C119 C141 C146 85.9(7) . . . . ?
C118 C119 C141 C142 29.0(7) . . . . ?
C120 C119 C141 C142 153.0(6) . . . . ?
C127 C119 C141 C142 -90.0(6) . . . . ?
C146 C141 C142 C143 1.4(9) . . . . ?
C119 C141 C142 C143 177.4(5) . . . . ?
C141 C142 C143 C144 0.3(9) . . . . ?
C142 C143 C144 C145 -1.4(9) . . . . ?
C142 C143 C144 O15 -179.4(5) . . . . ?
C143 C144 C145 C146 0.7(9) . . . . ?
O15 C144 C145 C146 178.8(5) . . . . ?
C142 C141 C146 C145 -2.1(8) . . . . ?
C119 C141 C146 C145 -178.0(5) . . . . ?
C144 C145 C146 C141 1.1(9) . . . . ?
C105 C124 C147 C148 -26.8(8) . . . . ?
C123 C124 C147 C148 -152.2(6) . . . . ?
C128 C124 C147 C148 92.0(7) . . . . ?
C105 C124 C147 C152 159.3(6) . . . . ?
C123 C124 C147 C152 33.9(8) . . . . ?
C128 C124 C147 C152 -81.9(6) . . . . ?
C152 C147 C148 C149 0.5(8) . . . . ?
C124 C147 C148 C149 -173.6(5) . . . . ?
C147 C148 C149 C150 0.6(8) . . . . ?
C148 C149 C150 C151 -1.6(8) . . . . ?
C148 C149 C150 O16 178.4(5) . . . . ?
O16 C150 C151 C152 -178.6(5) . . . . ?
C149 C150 C151 C152 1.4(8) . . . . ?
C150 C151 C152 C147 -0.3(9) . . . . ?
C148 C147 C152 C151 -0.7(8) . . . . ?
C124 C147 C152 C151 173.6(5) . . . . ?
O17 N17 C153 C154 179.5(5) . . . . ?
C156 N17 C153 C154 -0.3(8) . . . . ?
O18 N18 C154 C153 -178.5(5) . . . . ?
C155 N18 C154 C153 0.3(8) . . . . ?
N17 C153 C154 N18 0.6(9) . . . . ?
O18 N18 C155 C156 177.3(5) . . . . ?
C154 N18 C155 C156 -1.4(9) . . . . ?
O17 N17 C156 C155 179.3(5) . . . . ?
C153 N17 C156 C155 -0.9(8) . . . . ?
N18 C155 C156 N17 1.8(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.601 0.155 0.513 301.9 65.1 ?
2 -0.921 0.345 0.013 301.9 65.1 ?
3 -0.038 0.655 -0.013 301.9 65.1 ?
4 -0.178 0.845 0.487 301.9 65.1 ?
5 0.221 0.513 0.506 21.6 0.0 ?
6 0.221 0.987 0.006 21.6 0.0 ?
7 0.779 0.013 0.994 21.6 0.0 ?
8 0.779 0.487 0.494 21.6 0.0 ?
