#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512447.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_4512447
loop_
_publ_author_name
'Białońska, Agata'
'Ciunik, Zbigniew'
_publ_section_title
;
 Dielectrically Controlled Priority of Interactions in Molecular
 Recognition
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              358
_journal_paper_doi               10.1021/cg501456n
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C23 H27 N2 O4, C10 H8 N3 O8, 0.5(C H4 O), 2.125(H2 O)'
_chemical_formula_sum            'C33.5 H41.25 N5 O14.62'
_chemical_formula_weight         747.96
_chemical_name_systematic
;
brucinium N-(3,5-dinitrobenzoyl)-D-serinate methanol 0.5-solvate 2.125-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.488(3)
_cell_length_b                   9.092(2)
_cell_length_c                   31.175(4)
_cell_measurement_reflns_used    4078
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7599
_cell_measurement_theta_min      2.7953
_cell_volume                     3510.2(13)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;
SHELXS-2013 (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_unetI/netI     0.3129
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            25376
_diffrn_reflns_point_group_measured_fraction_full 0.674
_diffrn_reflns_point_group_measured_fraction_max 0.618
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.712
_diffrn_reflns_theta_min         2.807
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       plate
_exptl_crystal_F_000             1577
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.5(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         11221
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      0.758
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.0544
_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)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.259
_reflns_Friedel_fraction_full    0.309
_reflns_Friedel_fraction_max     0.271
_reflns_number_gt                3691
_reflns_number_total             11221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501456n_si_002.cif
_cod_data_source_block           BDNBDS2
_cod_depositor_comments
'Adding full bibliography for 4512446--4512448.cif.'
_cod_original_formula_sum        'C33.50 H41.25 N5 O14.62'
_cod_database_code               4512447
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5338(3) 0.7489(5) 0.76205(14) 0.0306(12) Uani 1 1 d . . . . .
O2 O 1.1132(3) 1.0001(5) 0.65066(15) 0.0345(13) Uani 1 1 d . . . . .
O3 O 1.2283(3) 0.9460(5) 0.72332(14) 0.0354(13) Uani 1 1 d . . . . .
O4 O 0.7151(3) 0.9220(5) 0.64840(15) 0.0351(13) Uani 1 1 d . . . . .
N1 N 0.7847(4) 0.9152(6) 0.72026(17) 0.0256(15) Uani 1 1 d . . . . .
N2 N 0.8679(4) 0.7804(7) 0.86344(17) 0.0367(17) Uani 1 1 d . . . . .
H2 H 0.9289 0.7779 0.8876 0.044 Uiso 1 1 calc R U . . .
C1 C 0.9441(5) 0.9680(8) 0.6799(2) 0.0293(18) Uani 1 1 d . . . . .
H1 H 0.9018 0.9913 0.6532 0.035 Uiso 1 1 calc R U . . .
C2 C 1.0551(6) 0.9707(8) 0.6840(2) 0.0309(19) Uani 1 1 d . . . . .
C3 C 1.1189(5) 0.9398(8) 0.7239(2) 0.0287(18) Uani 1 1 d . . . . .
C4 C 1.0699(5) 0.9048(7) 0.7601(2) 0.0276(19) Uani 1 1 d . . . . .
H4 H 1.1119 0.8854 0.7871 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9569(5) 0.8986(7) 0.7559(2) 0.0227(17) Uani 1 1 d . . . . .
C6 C 0.8953(5) 0.9297(8) 0.7166(2) 0.0246(18) Uani 1 1 d . . . . .
C7 C 0.8837(5) 0.8737(8) 0.7906(2) 0.0253(18) Uani 1 1 d . . . . .
C8 C 0.7701(5) 0.8539(8) 0.7633(2) 0.0249(18) Uani 1 1 d . . . . .
H8 H 0.7155 0.9138 0.7764 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7050(5) 0.8927(8) 0.6864(3) 0.0311(19) Uani 1 1 d . . . . .
C10 C 0.5995(5) 0.8313(8) 0.6983(2) 0.0325(19) Uani 1 1 d . . . . .
H10A H 0.5571 0.7922 0.6717 0.039 Uiso 1 1 calc R U . . .
H10B H 0.5577 0.9134 0.7088 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6100(4) 0.7071(8) 0.7334(2) 0.0270(18) Uani 1 1 d . . . . .
H11 H 0.5885 0.6105 0.7195 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5202(5) 0.6406(8) 0.7948(2) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.5304 0.5411 0.7831 0.042 Uiso 1 1 calc R U . . .
H12B H 0.4457 0.6466 0.8024 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5978(5) 0.6632(8) 0.8342(2) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.5712 0.6896 0.8603 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7030(5) 0.6477(8) 0.8343(2) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.7840(5) 0.6769(9) 0.8749(2) 0.037(2) Uani 1 1 d . . . . .
H15A H 0.7461 0.7199 0.8979 0.044 Uiso 1 1 calc R U . . .
H15B H 0.8180 0.5834 0.8857 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8285(5) 0.9409(8) 0.8588(2) 0.040(2) Uani 1 1 d . . . . .
H16A H 0.7490 0.9451 0.8513 0.048 Uiso 1 1 calc R U . . .
H16B H 0.8492 0.9965 0.8859 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8842(5) 1.0016(8) 0.8226(2) 0.037(2) Uani 1 1 d . . . . .
H17A H 0.9590 1.0320 0.8334 0.045 Uiso 1 1 calc R U . . .
H17B H 0.8445 1.0873 0.8090 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7278(5) 0.6992(8) 0.75532(19) 0.0214(17) Uani 1 1 d . . . . .
H18 H 0.7697 0.6579 0.7328 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7535(5) 0.5985(8) 0.7946(2) 0.0251(18) Uani 1 1 d . . . . .
H19 H 0.7271 0.4972 0.7864 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8787(5) 0.5938(8) 0.8056(2) 0.0295(19) Uani 1 1 d . . . . .
H20A H 0.8997 0.5197 0.8284 0.035 Uiso 1 1 calc R U . . .
H20B H 0.9121 0.5665 0.7796 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9159(5) 0.7419(8) 0.8209(2) 0.0311(19) Uani 1 1 d . . . . .
H21 H 0.9964 0.7400 0.8275 0.037 Uiso 1 1 calc R U . . .
C22 C 1.0505(5) 1.0202(9) 0.6086(2) 0.047(2) Uani 1 1 d . . . . .
H22A H 1.0992 1.0406 0.5870 0.070 Uiso 1 1 calc R U . . .
H22B H 1.0092 0.9305 0.6005 0.070 Uiso 1 1 calc R U . . .
H22C H 1.0007 1.1030 0.6098 0.070 Uiso 1 1 calc R U . . .
C23 C 1.2952(5) 0.9024(8) 0.7629(2) 0.043(2) Uani 1 1 d . . . . .
H23A H 1.3716 0.9109 0.7590 0.064 Uiso 1 1 calc R U . . .
H23B H 1.2801 0.9666 0.7867 0.064 Uiso 1 1 calc R U . . .
H23C H 1.2791 0.8002 0.7699 0.064 Uiso 1 1 calc R U . . .
O1A O 0.0084(3) 0.4396(5) 0.69960(14) 0.0341(12) Uani 1 1 d . . . . .
O2A O 0.6442(3) 0.1819(6) 0.83058(16) 0.0413(14) Uani 1 1 d . . . . .
O3A O 0.7285(3) 0.2399(5) 0.76076(14) 0.0336(13) Uani 1 1 d . . . . .
O4A O 0.2359(3) 0.2308(6) 0.81676(15) 0.0387(14) Uani 1 1 d . . . . .
N1A N 0.2817(4) 0.2685(6) 0.74932(17) 0.0291(15) Uani 1 1 d . . . . .
N2A N 0.3116(4) 0.4452(7) 0.61221(16) 0.0309(15) Uani 1 1 d . . . . .
H2A H 0.3644 0.4581 0.5909 0.037 Uiso 1 1 calc R U . . .
C1A C 0.4599(5) 0.2186(8) 0.7955(2) 0.0285(18) Uani 1 1 d . . . . .
H1A H 0.4286 0.1946 0.8208 0.034 Uiso 1 1 calc R U . . .
C2A C 0.5718(5) 0.2161(8) 0.7949(2) 0.034(2) Uani 1 1 d . . . . .
C3A C 0.6163(5) 0.2490(8) 0.7576(2) 0.0285(19) Uani 1 1 d . . . . .
C4A C 0.5523(5) 0.2871(7) 0.7193(2) 0.0263(18) Uani 1 1 d . . . . .
H4A H 0.5833 0.3080 0.6937 0.032 Uiso 1 1 calc R U . . .
C5A C 0.4399(5) 0.2937(7) 0.7200(2) 0.0220(17) Uani 1 1 d . . . . .
C6A C 0.3963(5) 0.2582(8) 0.7569(2) 0.0275(18) Uani 1 1 d . . . . .
C7A C 0.3543(5) 0.3291(8) 0.6823(2) 0.0228(17) Uani 1 1 d . . . . .
C8A C 0.2496(5) 0.3370(7) 0.7063(2) 0.0223(17) Uani 1 1 d . . . . .
H8A H 0.1901 0.2787 0.6899 0.027 Uiso 1 1 calc R U . . .
C9A C 0.2120(5) 0.2760(8) 0.7795(2) 0.0300(19) Uani 1 1 d . . . . .
C10A C 0.0997(5) 0.3304(8) 0.7616(2) 0.0284(18) Uani 1 1 d . . . . .
H10C H 0.0593 0.3516 0.7862 0.034 Uiso 1 1 calc R U . . .
H10D H 0.0614 0.2501 0.7445 0.034 Uiso 1 1 calc R U . . .
C11A C 0.0969(5) 0.4682(8) 0.7329(2) 0.0271(18) Uani 1 1 d . . . . .
H11A H 0.0798 0.5562 0.7500 0.033 Uiso 1 1 calc R U . . .
C12A C -0.0168(5) 0.5576(8) 0.6707(2) 0.033(2) Uani 1 1 d . . . . .
H12C H -0.0016 0.6515 0.6863 0.040 Uiso 1 1 calc R U . . .
H12D H -0.0949 0.5550 0.6599 0.040 Uiso 1 1 calc R U . . .
C13A C 0.0481(6) 0.5524(8) 0.6317(2) 0.0317(19) Uani 1 1 d . . . . .
H13A H 0.0112 0.5383 0.6034 0.038 Uiso 1 1 calc R U . . .
C14A C 0.1540(5) 0.5673(8) 0.6372(2) 0.0302(18) Uani 1 1 d . . . . .
C15A C 0.2217(5) 0.5518(8) 0.6005(2) 0.0311(19) Uani 1 1 d . . . . .
H15C H 0.1757 0.5173 0.5742 0.037 Uiso 1 1 calc R U . . .
H15D H 0.2518 0.6489 0.5941 0.037 Uiso 1 1 calc R U . . .
C16A C 0.2734(5) 0.2882(8) 0.6093(2) 0.034(2) Uani 1 1 d . . . . .
H16C H 0.2860 0.2433 0.5815 0.041 Uiso 1 1 calc R U . . .
H16D H 0.1956 0.2816 0.6123 0.041 Uiso 1 1 calc R U . . .
C17A C 0.3424(5) 0.2132(8) 0.6475(2) 0.0316(19) Uani 1 1 d . . . . .
H17C H 0.3056 0.1248 0.6570 0.038 Uiso 1 1 calc R U . . .
H17D H 0.4137 0.1842 0.6396 0.038 Uiso 1 1 calc R U . . .
C18A C 0.2080(5) 0.4911(8) 0.7162(2) 0.0268(18) Uani 1 1 d . . . . .
H18A H 0.2577 0.5269 0.7417 0.032 Uiso 1 1 calc R U . . .
C19A C 0.2166(5) 0.6046(8) 0.6808(2) 0.0249(18) Uani 1 1 d . . . . .
H19A H 0.1922 0.7024 0.6905 0.030 Uiso 1 1 calc R U . . .
C20A C 0.3390(5) 0.6119(7) 0.6764(2) 0.0264(19) Uani 1 1 d . . . . .
H20C H 0.3532 0.6948 0.6573 0.032 Uiso 1 1 calc R U . . .
H20D H 0.3810 0.6285 0.7051 0.032 Uiso 1 1 calc R U . . .
C21A C 0.3728(5) 0.4694(8) 0.65760(19) 0.0265(18) Uani 1 1 d . . . . .
H21A H 0.4516 0.4761 0.6549 0.032 Uiso 1 1 calc R U . . .
C22A C 0.6046(6) 0.1818(10) 0.8716(2) 0.065(3) Uani 1 1 d . . . . .
H22D H 0.6634 0.1561 0.8943 0.098 Uiso 1 1 calc R U . . .
H22E H 0.5770 0.2798 0.8774 0.098 Uiso 1 1 calc R U . . .
H22F H 0.5463 0.1095 0.8713 0.098 Uiso 1 1 calc R U . . .
C23A C 0.7766(5) 0.2769(8) 0.7225(2) 0.036(2) Uani 1 1 d . . . . .
H23D H 0.8552 0.2666 0.7285 0.054 Uiso 1 1 calc R U . . .
H23E H 0.7489 0.2105 0.6988 0.054 Uiso 1 1 calc R U . . .
H23F H 0.7584 0.3786 0.7141 0.054 Uiso 1 1 calc R U . . .
O5 O 0.9950(3) 0.7903(6) 0.93924(14) 0.0353(13) Uani 1 1 d . . . . .
O6 O 1.0927(3) 0.9538(6) 0.90829(14) 0.0398(14) Uani 1 1 d . . . . .
O7 O 1.1733(3) 1.1913(6) 1.02239(14) 0.0428(14) Uani 1 1 d . . . . .
H7 H 1.1186 1.2094 1.0346 0.064 Uiso 1 1 calc R U . . .
O8 O 0.8813(3) 1.0873(6) 0.95681(16) 0.0484(16) Uani 1 1 d . . . . .
O11 O 0.6904(4) 1.0420(6) 1.16052(16) 0.0527(16) Uani 1 1 d . . . . .
O12 O 0.8640(4) 1.0567(6) 1.15615(15) 0.0465(15) Uani 1 1 d . . . . .
N3 N 0.9972(4) 0.9831(7) 1.01021(17) 0.0326(16) Uani 1 1 d . . . . .
H3 H 1.0070 0.9504 1.0370 0.039 Uiso 1 1 calc R U . . .
N5 N 0.7683(5) 1.0459(7) 1.1395(2) 0.0402(17) Uani 1 1 d . . . . .
C24 C 1.0549(6) 0.9017(9) 0.9403(2) 0.0285(19) Uani 1 1 d . . . . .
C25 C 1.0864(5) 0.9767(9) 0.9843(2) 0.0326(19) Uani 1 1 d . . . . .
H25 H 1.1424 0.9122 1.0006 0.039 Uiso 1 1 calc R U . . .
C26 C 1.1403(6) 1.1275(8) 0.9808(2) 0.040(2) Uani 1 1 d . . . . .
H26A H 1.2041 1.1162 0.9653 0.048 Uiso 1 1 calc R U . . .
H26B H 1.0890 1.1947 0.9637 0.048 Uiso 1 1 calc R U . . .
C27 C 0.9008(6) 1.0374(10) 0.9942(3) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.7480(6) 1.0384(9) 1.0919(2) 0.043(2) Uani 1 1 d . . . . .
C33 C 0.8347(5) 1.0387(8) 1.0686(2) 0.0321(19) Uani 1 1 d . . . . .
H33 H 0.9068 1.0568 1.0812 0.039 Uiso 1 1 calc R U . A 1
N4 N 0.5121(15) 0.952(5) 1.0125(7) 0.063(4) Uani 0.257(8) 1 d D U P . .
O9 O 0.4959(17) 0.955(4) 0.9734(7) 0.065(4) Uani 0.257(8) 1 d D U P B .
O10 O 0.4423(18) 0.956(4) 1.0360(6) 0.061(4) Uani 0.257(8) 1 d D U P B .
N41 N 0.5213(15) 0.858(4) 1.0120(6) 0.065(4) Uani 0.255(8) 1 d D U P B .
O91 O 0.5124(17) 0.841(3) 0.9731(6) 0.067(5) Uani 0.255(8) 1 d D U P B .
O101 O 0.4499(17) 0.835(3) 1.0340(6) 0.063(4) Uani 0.255(8) 1 d D U P B .
N42 N 0.5200(16) 1.168(4) 1.0056(7) 0.060(4) Uani 0.233(6) 1 d D U P . .
O92 O 0.5079(18) 1.189(4) 0.9669(6) 0.059(4) Uani 0.233(6) 1 d D U P B .
O102 O 0.4521(17) 1.193(3) 1.0291(6) 0.056(4) Uani 0.233(6) 1 d D U P B .
N43 N 0.5107(15) 1.052(5) 1.0056(7) 0.060(3) Uani 0.256(8) 1 d D U P B .
O93 O 0.4983(16) 1.079(4) 0.9673(6) 0.058(4) Uani 0.256(8) 1 d D U P B .
O103 O 0.4384(17) 1.045(4) 1.0279(6) 0.058(4) Uani 0.256(8) 1 d D U P B .
C28 C 0.807(3) 1.011(3) 1.0272(11) 0.027(5) Uani 0.483(18) 1 d D U P B 1
C29 C 0.7073(11) 0.970(3) 1.0053(6) 0.047(6) Uani 0.483(18) 1 d D U P B 1
H29 H 0.6948 0.9494 0.9752 0.057 Uiso 0.483(18) 1 calc R U P B 1
C30 C 0.6274(13) 0.963(3) 1.0330(6) 0.051(6) Uani 0.483(18) 1 d . U P B 1
C31 C 0.6489(17) 0.978(3) 1.0770(7) 0.052(5) Uani 0.483(18) 1 d . U P B 1
H31 H 0.5989 0.9498 1.0960 0.062 Uiso 0.483(18) 1 calc R U P B 1
C281 C 0.822(2) 1.053(3) 1.0219(10) 0.029(5) Uani 0.517(18) 1 d . U P B 2
C291 C 0.7148(11) 1.069(2) 1.0029(5) 0.048(6) Uani 0.517(18) 1 d D U P B 2
H291 H 0.6986 1.0728 0.9723 0.057 Uiso 0.517(18) 1 calc R U P B 2
C301 C 0.6283(14) 1.081(3) 1.0298(7) 0.069(7) Uani 0.517(18) 1 d . U P B 2
C311 C 0.6417(16) 1.064(3) 1.0729(7) 0.051(5) Uani 0.517(18) 1 d . U P B 2
H311 H 0.5831 1.0699 1.0894 0.061 Uiso 0.517(18) 1 calc R U P B 2
O5A O 0.4630(4) 0.4952(6) 0.56108(15) 0.0378(13) Uani 1 1 d . . . . .
O6A O 0.4979(4) 0.7038(6) 0.60021(15) 0.0418(14) Uani 1 1 d . . . . .
O7A O 0.4539(3) 0.8018(6) 0.49001(14) 0.0394(14) Uani 1 1 d . . . . .
H7A H 0.4770 0.8686 0.4750 0.059 Uiso 1 1 calc R U . . .
O8A O 0.7469(3) 0.8081(6) 0.49675(15) 0.0365(14) Uani 1 1 d . . . . .
O9A O 0.9744(3) 1.2355(6) 0.47619(16) 0.0390(14) Uani 1 1 d . . . . .
O10A O 1.0238(4) 1.3634(6) 0.53533(17) 0.0517(16) Uani 1 1 d . . . . .
O11A O 0.7202(4) 1.4603(6) 0.61823(15) 0.0404(14) Uani 1 1 d . . . . .
O12A O 0.6029(4) 1.2837(6) 0.62177(15) 0.0422(14) Uani 1 1 d . . . . .
N3A N 0.6455(4) 0.7976(6) 0.55217(17) 0.0323(16) Uani 1 1 d . . . . .
H3A H 0.6327 0.8379 0.5767 0.039 Uiso 1 1 calc R U . . .
N4A N 0.9632(5) 1.2785(8) 0.5128(2) 0.0400(18) Uani 1 1 d . . . . .
N5A N 0.6837(5) 1.3348(8) 0.60855(18) 0.0347(17) Uani 1 1 d . . . . .
C24A C 0.5091(6) 0.6190(10) 0.5696(3) 0.036(2) Uani 1 1 d . . . . .
C25A C 0.5894(5) 0.6641(8) 0.5377(2) 0.0251(18) Uani 1 1 d . . . . .
H25A H 0.6440 0.5838 0.5373 0.030 Uiso 1 1 calc R U . . .
C26A C 0.5260(5) 0.6776(8) 0.4920(2) 0.0308(19) Uani 1 1 d . . . . .
H26C H 0.5771 0.6899 0.4705 0.037 Uiso 1 1 calc R U . . .
H26D H 0.4840 0.5865 0.4848 0.037 Uiso 1 1 calc R U . . .
C27A C 0.7173(5) 0.8630(9) 0.5291(2) 0.0278(19) Uani 1 1 d . . . . .
C28A C 0.7537(5) 1.0163(8) 0.5430(2) 0.0264(18) Uani 1 1 d . . . . .
C29A C 0.7045(5) 1.1010(8) 0.5716(2) 0.0260(18) Uani 1 1 d . . . . .
H29A H 0.6476 1.0623 0.5857 0.031 Uiso 1 1 calc R U . . .
C30A C 0.7409(5) 1.2449(8) 0.5793(2) 0.0272(18) Uani 1 1 d . . . . .
C31A C 0.8256(5) 1.3047(8) 0.5610(2) 0.0280(19) Uani 1 1 d . . . . .
H31A H 0.8507 1.4020 0.5672 0.034 Uiso 1 1 calc R U . . .
C32A C 0.8710(5) 1.2141(9) 0.5334(2) 0.0251(18) Uani 1 1 d . . . . .
C33A C 0.8390(5) 1.0738(8) 0.5232(2) 0.0251(17) Uani 1 1 d . . . . .
H33A H 0.8734 1.0171 0.5033 0.030 Uiso 1 1 calc R U . . .
O1W O 0.9043(3) 0.7362(5) 1.12334(13) 0.0407(14) Uani 1 1 d . . . . .
H11W H 0.8987 0.6458 1.1132 0.061 Uiso 1 1 d R U . . .
H12W H 0.8605 0.7274 1.1467 0.061 Uiso 1 1 d R U . . .
O2W O 1.0771(4) 0.8598(6) 1.09431(14) 0.0607(17) Uani 1 1 d . . . . .
H21W H 1.0210 0.8201 1.1043 0.091 Uiso 1 1 d R U . . .
H22W H 1.0854 0.7813 1.0786 0.091 Uiso 1 1 d R U . . .
O3W O 0.8360(4) 0.5298(6) 0.48337(16) 0.0718(19) Uani 1 1 d . . . . .
H31W H 0.7804 0.4837 0.4692 0.108 Uiso 1 1 d R U . . .
H32W H 0.8138 0.6180 0.4899 0.108 Uiso 1 1 d R U . . .
O4W O 0.6619(6) 0.4063(9) 0.4431(2) 0.150(3) Uani 1 1 d . . . . .
H41W H 0.6482 0.3886 0.4144 0.224 Uiso 1 1 d R U . . .
H42W H 0.6341 0.3496 0.4641 0.224 Uiso 1 1 d R U . . .
O53W O 0.3824(17) 1.311(3) 1.0499(7) 0.074(7) Uani 0.25 1 d . U P . .
O100 O 1.2428(5) 0.8502(7) 0.8614(2) 0.087(2) Uani 1 1 d . . . . .
H100 H 1.1904 0.8763 0.8740 0.130 Uiso 1 1 calc R U . . .
C100 C 1.3415(6) 0.9181(11) 0.8824(3) 0.090(4) Uani 1 1 d . . . . .
H10E H 1.3437 0.9105 0.9139 0.135 Uiso 1 1 calc R U . . .
H10F H 1.3431 1.0219 0.8741 0.135 Uiso 1 1 calc R U . . .
H10G H 1.4042 0.8674 0.8734 0.135 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 O1 C12 114.0(5) . .
C2 O2 C22 115.8(5) . .
C3 O3 C23 116.2(5) . .
C9 N1 C6 125.1(6) . .
C9 N1 C8 118.6(5) . .
C6 N1 C8 110.1(5) . .
C15 N2 C16 113.3(5) . .
C15 N2 C21 114.9(5) . .
C16 N2 C21 106.6(5) . .
C15 N2 H2 107.2 . .
C16 N2 H2 107.2 . .
C21 N2 H2 107.2 . .
C2 C1 C6 117.8(6) . .
C2 C1 H1 121.1 . .
C6 C1 H1 121.1 . .
O2 C2 C1 124.0(6) . .
O2 C2 C3 114.4(6) . .
C1 C2 C3 121.6(6) . .
O3 C3 C4 124.4(6) . .
O3 C3 C2 115.4(6) . .
C4 C3 C2 120.2(6) . .
C3 C4 C5 118.5(6) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C6 C5 C4 120.8(6) . .
C6 C5 C7 110.0(6) . .
C4 C5 C7 129.0(6) . .
C5 C6 C1 121.2(6) . .
C5 C6 N1 110.3(6) . .
C1 C6 N1 128.5(6) . .
C5 C7 C17 113.4(6) . .
C5 C7 C21 114.6(5) . .
C17 C7 C21 102.2(5) . .
C5 C7 C8 102.4(5) . .
C17 C7 C8 111.7(5) . .
C21 C7 C8 112.9(6) . .
N1 C8 C18 106.3(5) . .
N1 C8 C7 103.9(5) . .
C18 C8 C7 118.0(5) . .
N1 C8 H8 109.4 . .
C18 C8 H8 109.4 . .
C7 C8 H8 109.4 . .
O4 C9 N1 123.6(6) . .
O4 C9 C10 120.8(6) . .
N1 C9 C10 115.6(6) . .
C9 C10 C11 116.0(5) . .
C9 C10 H10A 108.3 . .
C11 C10 H10A 108.3 . .
C9 C10 H10B 108.3 . .
C11 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
O1 C11 C18 114.0(5) . .
O1 C11 C10 103.9(5) . .
C18 C11 C10 109.4(5) . .
O1 C11 H11 109.8 . .
C18 C11 H11 109.8 . .
C10 C11 H11 109.8 . .
O1 C12 C13 111.6(6) . .
O1 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
O1 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
C14 C13 C12 122.2(7) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C13 C14 C19 123.0(6) . .
C13 C14 C15 122.1(7) . .
C19 C14 C15 114.9(5) . .
N2 C15 C14 108.8(5) . .
N2 C15 H15A 109.9 . .
C14 C15 H15A 109.9 . .
N2 C15 H15B 109.9 . .
C14 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
C17 C16 N2 104.2(6) . .
C17 C16 H16A 110.9 . .
N2 C16 H16A 110.9 . .
C17 C16 H16B 110.9 . .
N2 C16 H16B 110.9 . .
H16A C16 H16B 108.9 . .
C16 C17 C7 104.2(6) . .
C16 C17 H17A 110.9 . .
C7 C17 H17A 110.9 . .
C16 C17 H17B 110.9 . .
C7 C17 H17B 110.9 . .
H17A C17 H17B 108.9 . .
C8 C18 C19 113.1(5) . .
C8 C18 C11 108.9(5) . .
C19 C18 C11 118.2(5) . .
C8 C18 H18 105.2 . .
C19 C18 H18 105.2 . .
C11 C18 H18 105.2 . .
C14 C19 C18 114.0(6) . .
C14 C19 C20 109.7(5) . .
C18 C19 C20 107.1(5) . .
C14 C19 H19 108.6 . .
C18 C19 H19 108.6 . .
C20 C19 H19 108.6 . .
C21 C20 C19 108.1(6) . .
C21 C20 H20A 110.1 . .
C19 C20 H20A 110.1 . .
C21 C20 H20B 110.1 . .
C19 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
C20 C21 C7 117.4(5) . .
C20 C21 N2 109.7(6) . .
C7 C21 N2 104.2(5) . .
C20 C21 H21 108.4 . .
C7 C21 H21 108.4 . .
N2 C21 H21 108.4 . .
O2 C22 H22A 109.5 . .
O2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O3 C23 H23A 109.5 . .
O3 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O3 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C12A O1A C11A 114.3(5) . .
C2A O2A C22A 117.2(5) . .
C3A O3A C23A 116.7(5) . .
C9A N1A C6A 127.3(6) . .
C9A N1A C8A 118.7(5) . .
C6A N1A C8A 109.0(5) . .
C15A N2A C16A 112.3(5) . .
C15A N2A C21A 113.7(5) . .
C16A N2A C21A 107.9(5) . .
C15A N2A H2A 107.6 . .
C16A N2A H2A 107.6 . .
C21A N2A H2A 107.6 . .
C2A C1A C6A 116.8(6) . .
C2A C1A H1A 121.6 . .
C6A C1A H1A 121.6 . .
O2A C2A C3A 115.7(6) . .
O2A C2A C1A 123.2(6) . .
C3A C2A C1A 121.1(6) . .
C2A C3A C4A 121.7(6) . .
C2A C3A O3A 115.9(6) . .
C4A C3A O3A 122.4(6) . .
C3A C4A C5A 117.5(6) . .
C3A C4A H4A 121.2 . .
C5A C4A H4A 121.2 . .
C6A C5A C4A 120.4(6) . .
C6A C5A C7A 112.5(5) . .
C4A C5A C7A 127.1(6) . .
C5A C6A C1A 122.5(6) . .
C5A C6A N1A 110.1(6) . .
C1A C6A N1A 127.4(6) . .
C17A C7A C5A 113.8(6) . .
C17A C7A C21A 103.2(5) . .
C5A C7A C21A 115.6(5) . .
C17A C7A C8A 111.1(5) . .
C5A C7A C8A 100.7(5) . .
C21A C7A C8A 112.8(5) . .
N1A C8A C18A 105.1(5) . .
N1A C8A C7A 105.3(5) . .
C18A C8A C7A 117.0(5) . .
N1A C8A H8A 109.7 . .
C18A C8A H8A 109.7 . .
C7A C8A H8A 109.7 . .
O4A C9A N1A 122.4(6) . .
O4A C9A C10A 123.6(6) . .
N1A C9A C10A 113.7(6) . .
C9A C10A C11A 115.4(5) . .
C9A C10A H10C 108.4 . .
C11A C10A H10C 108.4 . .
C9A C10A H10D 108.4 . .
C11A C10A H10D 108.4 . .
H10C C10A H10D 107.5 . .
O1A C11A C10A 103.3(5) . .
O1A C11A C18A 114.6(5) . .
C10A C11A C18A 110.5(5) . .
O1A C11A H11A 109.4 . .
C10A C11A H11A 109.4 . .
C18A C11A H11A 109.4 . .
O1A C12A C13A 112.5(6) . .
O1A C12A H12C 109.1 . .
C13A C12A H12C 109.1 . .
O1A C12A H12D 109.1 . .
C13A C12A H12D 109.1 . .
H12C C12A H12D 107.8 . .
C14A C13A C12A 121.0(6) . .
C14A C13A H13A 119.5 . .
C12A C13A H13A 119.5 . .
C13A C14A C15A 122.8(6) . .
C13A C14A C19A 122.1(6) . .
C15A C14A C19A 115.1(6) . .
N2A C15A C14A 110.6(5) . .
N2A C15A H15C 109.5 . .
C14A C15A H15C 109.5 . .
N2A C15A H15D 109.5 . .
C14A C15A H15D 109.5 . .
H15C C15A H15D 108.1 . .
N2A C16A C17A 103.5(5) . .
N2A C16A H16C 111.1 . .
C17A C16A H16C 111.1 . .
N2A C16A H16D 111.1 . .
C17A C16A H16D 111.1 . .
H16C C16A H16D 109.0 . .
C7A C17A C16A 104.0(6) . .
C7A C17A H17C 111.0 . .
C16A C17A H17C 111.0 . .
C7A C17A H17D 111.0 . .
C16A C17A H17D 111.0 . .
H17C C17A H17D 109.0 . .
C19A C18A C8A 114.5(5) . .
C19A C18A C11A 118.8(5) . .
C8A C18A C11A 106.4(6) . .
C19A C18A H18A 105.3 . .
C8A C18A H18A 105.3 . .
C11A C18A H18A 105.3 . .
C14A C19A C18A 114.9(6) . .
C14A C19A C20A 109.3(6) . .
C18A C19A C20A 104.7(5) . .
C14A C19A H19A 109.2 . .
C18A C19A H19A 109.2 . .
C20A C19A H19A 109.2 . .
C21A C20A C19A 109.0(5) . .
C21A C20A H20C 109.9 . .
C19A C20A H20C 109.9 . .
C21A C20A H20D 109.9 . .
C19A C20A H20D 109.9 . .
H20C C20A H20D 108.3 . .
C20A C21A C7A 117.1(5) . .
C20A C21A N2A 110.5(5) . .
C7A C21A N2A 104.9(5) . .
C20A C21A H21A 108.0 . .
C7A C21A H21A 108.0 . .
N2A C21A H21A 108.0 . .
O2A C22A H22D 109.5 . .
O2A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
O2A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
O3A C23A H23D 109.5 . .
O3A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
O3A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C26 O7 H7 109.5 . .
C27 N3 C25 121.5(6) . .
C27 N3 H3 119.3 . .
C25 N3 H3 119.3 . .
O11 N5 O12 124.0(6) . .
O11 N5 C32 119.0(6) . .
O12 N5 C32 117.0(6) . .
O6 C24 O5 124.7(7) . .
O6 C24 C25 117.6(7) . .
O5 C24 C25 117.6(7) . .
N3 C25 C26 112.1(6) . .
N3 C25 C24 112.7(6) . .
C26 C25 C24 113.4(6) . .
N3 C25 H25 106.0 . .
C26 C25 H25 106.0 . .
C24 C25 H25 106.0 . .
O7 C26 C25 112.0(6) . .
O7 C26 H26A 109.2 . .
C25 C26 H26A 109.2 . .
O7 C26 H26B 109.2 . .
C25 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
O8 C27 N3 122.9(7) . .
O8 C27 C281 118.1(14) . .
N3 C27 C281 118.7(14) . .
O8 C27 C28 124.2(13) . .
N3 C27 C28 112.5(12) . .
C31 C32 C33 123.8(12) . .
C33 C32 C311 122.8(11) . .
C31 C32 N5 112.8(11) . .
C33 C32 N5 119.0(7) . .
C311 C32 N5 116.6(10) . .
C28 C33 C32 113.2(15) . .
C32 C33 C281 122.3(13) . .
C28 C33 H33 123.4 . .
C32 C33 H33 123.4 . .
N41 N4 N43 163(4) . .
N41 N4 O10 99(3) . .
N43 N4 O10 97(3) . .
N41 N4 O9 90(3) . .
N43 N4 O9 75(3) . .
O10 N4 O9 124.7(13) . .
N41 N4 O103 135(3) . .
N43 N4 O103 60(2) . .
O10 N4 O103 37.3(16) . .
O9 N4 O103 108(2) . .
N41 N4 C30 87(2) . .
N43 N4 C30 91(3) . .
O10 N4 C30 117.9(18) . .
O9 N4 C30 116.9(17) . .
O103 N4 C30 117(3) . .
N41 N4 O101 53(2) . .
N43 N4 O101 142(3) . .
O10 N4 O101 46.1(17) . .
O9 N4 O101 116(3) . .
O103 N4 O101 83(2) . .
C30 N4 O101 112(2) . .
N41 N4 O91 49(2) . .
N43 N4 O91 116(3) . .
O10 N4 O91 124(3) . .
O9 N4 O91 41.7(17) . .
O103 N4 O91 136(2) . .
C30 N4 O91 106(2) . .
O101 N4 O91 87(2) . .
N41 N4 O93 128(3) . .
N43 N4 O93 37.2(19) . .
O10 N4 O93 117(2) . .
O9 N4 O93 38.3(17) . .
O103 N4 O93 83(2) . .
C30 N4 O93 106(2) . .
O101 N4 O93 141.6(17) . .
O91 N4 O93 79.3(17) . .
N41 N4 C301 121(2) . .
N43 N4 C301 56.8(19) . .
O10 N4 C301 113(2) . .
O9 N4 C301 107(2) . .
O103 N4 C301 93(2) . .
O101 N4 C301 136.5(17) . .
O91 N4 C301 122.4(16) . .
O93 N4 C301 79.6(18) . .
O91 O9 O93 163(3) . .
O91 O9 N4 89(3) . .
O93 O9 N4 101(3) . .
O91 O9 N43 130(3) . .
O93 O9 N43 58.1(16) . .
N4 O9 N43 43(2) . .
O91 O9 N41 53.4(16) . .
O93 O9 N41 135(3) . .
N4 O9 N41 35(2) . .
N43 O9 N41 78(2) . .
O103 O10 O101 159(3) . .
O103 O10 N4 82(3) . .
O101 O10 N4 82(3) . .
O103 O10 N41 114(3) . .
O101 O10 N41 49.4(14) . .
N4 O10 N41 33(2) . .
O103 O10 N43 47(2) . .
O101 O10 N43 116(2) . .
N4 O10 N43 35.1(19) . .
N41 O10 N43 67.5(18) . .
N4 N41 O101 93(3) . .
N4 N41 O91 99(3) . .
O101 N41 O91 124.5(13) . .
N4 N41 O9 54(2) . .
O101 N41 O9 117(2) . .
O91 N41 O9 44.6(17) . .
N4 N41 O10 49(2) . .
O101 N41 O10 44.0(17) . .
O91 N41 O10 124(3) . .
O9 N41 O10 88(2) . .
N4 N41 C30 62.1(18) . .
O101 N41 C30 118.2(18) . .
O91 N41 C30 115.1(18) . .
O9 N41 C30 92.9(19) . .
O10 N41 C30 90.1(18) . .
N4 N41 O92 147(3) . 2_647
O101 N41 O92 54.9(18) . 2_647
O91 N41 O92 106(2) . 2_647
O9 N41 O92 143.2(19) . 2_647
O10 N41 O92 98.4(17) . 2_647
C30 N41 O92 123.1(18) . 2_647
N4 N41 N43 9(2) . .
O101 N41 N43 100(2) . .
O91 N41 N43 91(2) . .
O9 N41 N43 46.9(17) . .
O10 N41 N43 56.8(16) . .
C30 N41 N43 61.8(14) . .
O92 N41 N43 155.1(18) 2_647 .
N4 N41 N42 153(2) . 2_647
O101 N41 N42 79.3(19) . 2_647
O91 N41 N42 66.6(19) . 2_647
O9 N41 N42 106.9(18) . 2_647
O10 N41 N42 119.7(17) . 2_647
C30 N41 N42 144(2) . 2_647
O92 N41 N42 39.3(8) 2_647 2_647
N43 N41 N42 150.7(16) . 2_647
O9 O91 N41 82(3) . .
O9 O91 O102 172(3) . 2_647
N41 O91 O102 100(3) . 2_647
O9 O91 N4 49.5(16) . .
N41 O91 N4 32.6(18) . .
O102 O91 N4 132(2) 2_647 .
O9 O91 O53W 110(2) . 2_647
N41 O91 O53W 120(2) . 2_647
O102 O91 O53W 62.6(15) 2_647 2_647
N4 O91 O53W 122.4(19) . 2_647
O9 O91 N42 144(2) . 2_647
N41 O91 N42 75(2) . 2_647
O102 O91 N42 42.8(11) 2_647 2_647
N4 O91 N42 104.6(18) . 2_647
O53W O91 N42 105(2) 2_647 2_647
O10 O101 N41 87(3) . .
O10 O101 O92 163(3) . 2_647
N41 O101 O92 81(2) . 2_647
O10 O101 N4 51.9(16) . .
N41 O101 N4 34.7(18) . .
O92 O101 N4 115(2) 2_647 .
N43 N42 O102 96(3) . .
N43 N42 O92 99(3) . .
O102 N42 O92 124.4(13) . .
N43 N42 O93 55.5(17) . .
O102 N42 O93 122(3) . .
O92 N42 O93 43.7(18) . .
N43 N42 C301 67.0(16) . .
O102 N42 C301 114.0(18) . .
O92 N42 C301 121.2(18) . .
O93 N42 C301 100(2) . .
N43 N42 O103 44.1(18) . .
O102 N42 O103 51.6(18) . .
O92 N42 O103 120(3) . .
O93 N42 O103 85(2) . .
C301 N42 O103 89.8(18) . .
N43 N42 O91 148(2) . 2_657
O102 N42 O91 53.0(18) . 2_657
O92 N42 O91 103(2) . 2_657
O93 N42 O91 141.3(19) . 2_657
C301 N42 O91 117.7(19) . 2_657
O103 N42 O91 104.6(15) . 2_657
N43 N42 N41 153(2) . 2_657
O102 N42 N41 79(2) . 2_657
O92 N42 N41 64(2) . 2_657
O93 N42 N41 105.1(19) . 2_657
C301 N42 N41 139(2) . 2_657
O103 N42 N41 124.5(16) . 2_657
O91 N42 N41 38.8(8) 2_657 2_657
O93 O92 N42 80(3) . .
O93 O92 O101 165(3) . 2_657
N42 O92 O101 100(3) . 2_657
O93 O92 N41 148(2) . 2_657
N42 O92 N41 77(2) . 2_657
O101 O92 N41 43.9(12) 2_657 2_657
O93 O92 N43 43.0(18) . .
N42 O92 N43 37.1(18) . .
O101 O92 N43 135(2) 2_657 .
N41 O92 N43 111.1(17) 2_657 .
N42 O102 O103 84(3) . .
N42 O102 O91 84(2) . 2_657
O103 O102 O91 168(2) . 2_657
N42 O102 O53W 147(3) . .
O103 O102 O53W 128(2) . .
O91 O102 O53W 64.1(15) 2_657 .
N42 O102 N43 38.7(19) . .
O103 O102 N43 45.2(12) . .
O91 O102 N43 122.8(19) 2_657 .
O53W O102 N43 172(2) . .
N4 N43 N42 166(3) . .
N4 N43 O103 79(3) . .
N42 N43 O103 98(3) . .
N4 N43 O93 115(3) . .
N42 N43 O93 78(3) . .
O103 N43 O93 124.6(13) . .
N4 N43 O9 62(2) . .
N42 N43 O9 131(3) . .
O103 N43 O9 111(3) . .
O93 N43 O9 53.3(19) . .
N4 N43 C301 94(2) . .
N42 N43 C301 75(2) . .
O103 N43 C301 116.8(19) . .
O93 N43 C301 115.4(19) . .
O9 N43 C301 120(2) . .
N4 N43 O10 48.2(18) . .
N42 N43 O10 127(3) . .
O103 N43 O10 30.7(16) . .
O93 N43 O10 133(2) . .
O9 N43 O10 93(2) . .
C301 N43 O10 109.9(17) . .
N4 N43 O102 129(3) . .
N42 N43 O102 45.6(17) . .
O103 N43 O102 52.7(19) . .
O93 N43 O102 105(3) . .
O9 N43 O102 143.4(19) . .
C301 N43 O102 95(2) . .
O10 N43 O102 82.0(18) . .
N4 N43 O92 149(3) . .
N42 N43 O92 43.6(16) . .
O103 N43 O92 119(2) . .
O93 N43 O92 34.6(16) . .
O9 N43 O92 87.8(19) . .
C301 N43 O92 98(2) . .
O10 N43 O92 146(2) . .
O102 N43 O92 78(2) . .
N4 N43 N41 8.0(18) . .
N42 N43 N41 168.4(18) . .
O103 N43 N41 86(3) . .
O93 N43 N41 108(3) . .
O9 N43 N41 55(2) . .
C301 N43 N41 93.5(18) . .
O10 N43 N41 55.7(17) . .
O102 N43 N41 137.2(19) . .
O92 N43 N41 142(2) . .
N4 N43 C30 57.2(18) . .
N42 N43 C30 112(2) . .
O103 N43 C30 108.9(18) . .
O93 N43 C30 123.9(19) . .
O9 N43 C30 95(2) . .
O10 N43 C30 86.4(17) . .
O102 N43 C30 120.6(17) . .
O92 N43 C30 127.0(17) . .
N41 N43 C30 56.8(14) . .
O92 O93 O9 170(3) . .
O92 O93 N43 102(3) . .
O9 O93 N43 69(2) . .
O92 O93 N42 56.2(17) . .
O9 O93 N42 115(2) . .
N43 O93 N42 46(2) . .
O92 O93 N4 130(3) . .
O9 O93 N4 40.9(14) . .
N43 O93 N4 27.7(19) . .
N42 O93 N4 73.8(19) . .
O10 O103 N43 102(3) . .
O10 O103 O102 159(3) . .
N43 O103 O102 82(3) . .
O10 O103 N4 61(2) . .
N43 O103 N4 42(2) . .
O102 O103 N4 122(3) . .
O10 O103 N42 137(3) . .
N43 O103 N42 37.6(19) . .
O102 O103 N42 44.4(12) . .
N4 O103 N42 78(2) . .
C33 C28 C29 129(2) . .
C33 C28 C27 118(2) . .
C29 C28 C27 113(2) . .
C28 C29 C30 112.1(19) . .
C28 C29 H29 124.0 . .
C30 C29 H29 124.0 . .
C31 C30 C29 123.1(17) . .
C31 C30 N4 119.0(17) . .
C29 C30 N4 117.5(16) . .
C31 C30 N41 119.2(17) . .
C29 C30 N41 111.9(16) . .
N4 C30 N41 30.7(16) . .
C31 C30 N43 118.3(17) . .
C29 C30 N43 106.6(16) . .
N4 C30 N43 31.5(16) . .
N41 C30 N43 61.4(16) . .
C30 C31 C32 115.4(19) . .
C30 C31 H31 122.3 . .
C32 C31 H31 122.3 . .
C291 C281 C27 118(2) . .
C291 C281 C33 114(2) . .
C27 C281 C33 128(2) . .
C281 C291 C301 120.4(18) . .
C281 C291 H291 119.8 . .
C301 C291 H291 119.8 . .
C311 C301 C291 124.2(17) . .
C311 C301 N43 116.6(18) . .
C291 C301 N43 115.3(17) . .
C311 C301 N42 119.8(18) . .
C291 C301 N42 113.3(16) . .
N43 C301 N42 38.1(15) . .
C311 C301 N4 102.1(17) . .
C291 C301 N4 113.2(17) . .
N43 C301 N4 29.5(14) . .
N42 C301 N4 67.4(16) . .
C301 C311 C32 115.6(17) . .
C301 C311 H311 122.2 . .
C32 C311 H311 122.2 . .
C26A O7A H7A 109.5 . .
C27A N3A C25A 122.0(6) . .
C27A N3A H3A 119.0 . .
C25A N3A H3A 119.0 . .
O9A N4A O10A 126.3(6) . .
O9A N4A C32A 117.2(6) . .
O10A N4A C32A 116.4(6) . .
O12A N5A O11A 123.6(6) . .
O12A N5A C30A 118.8(6) . .
O11A N5A C30A 117.7(6) . .
O6A C24A O5A 127.8(7) . .
O6A C24A C25A 118.0(7) . .
O5A C24A C25A 114.2(7) . .
N3A C25A C26A 113.0(6) . .
N3A C25A C24A 110.4(6) . .
C26A C25A C24A 108.3(5) . .
N3A C25A H25A 108.3 . .
C26A C25A H25A 108.3 . .
C24A C25A H25A 108.3 . .
O7A C26A C25A 110.2(5) . .
O7A C26A H26C 109.6 . .
C25A C26A H26C 109.6 . .
O7A C26A H26D 109.6 . .
C25A C26A H26D 109.6 . .
H26C C26A H26D 108.1 . .
O8A C27A N3A 123.2(7) . .
O8A C27A C28A 120.1(6) . .
N3A C27A C28A 116.5(6) . .
C29A C28A C33A 120.2(6) . .
C29A C28A C27A 123.9(6) . .
C33A C28A C27A 115.8(6) . .
C28A C29A C30A 118.2(6) . .
C28A C29A H29A 120.9 . .
C30A C29A H29A 120.9 . .
C31A C30A C29A 123.3(6) . .
C31A C30A N5A 119.7(7) . .
C29A C30A N5A 117.0(6) . .
C32A C31A C30A 115.2(7) . .
C32A C31A H31A 122.4 . .
C30A C31A H31A 122.4 . .
C33A C32A C31A 125.4(6) . .
C33A C32A N4A 118.7(7) . .
C31A C32A N4A 115.9(7) . .
C32A C33A C28A 117.6(6) . .
C32A C33A H33A 121.2 . .
C28A C33A H33A 121.2 . .
H11W O1W H12W 99.6 . .
H21W O2W H22W 91.1 . .
H31W O3W H32W 107.4 . .
H41W O4W H42W 123.8 . .
O102 O53W O91 53.3(14) . 2_657
C100 O100 H100 109.5 . .
O100 C100 H10E 109.5 . .
O100 C100 H10F 109.5 . .
H10E C100 H10F 109.5 . .
O100 C100 H10G 109.5 . .
H10E C100 H10G 109.5 . .
H10F C100 H10G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.438(7) .
O1 C12 1.444(7) .
O2 C2 1.368(7) .
O2 C22 1.451(7) .
O3 C3 1.370(7) .
O3 C23 1.455(7) .
O4 C9 1.235(7) .
N1 C9 1.371(8) .
N1 C6 1.407(7) .
N1 C8 1.487(7) .
N2 C15 1.486(8) .
N2 C16 1.541(9) .
N2 C21 1.563(7) .
N2 H2 1.0000 .
C1 C2 1.376(8) .
C1 C6 1.406(8) .
C1 H1 0.9500 .
C2 C3 1.417(9) .
C3 C4 1.389(8) .
C4 C5 1.400(8) .
C4 H4 0.9500 .
C5 C6 1.390(8) .
C5 C7 1.522(8) .
C7 C17 1.531(9) .
C7 C21 1.546(9) .
C7 C8 1.568(8) .
C8 C18 1.512(9) .
C8 H8 1.0000 .
C9 C10 1.520(8) .
C10 C11 1.566(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C18 1.543(7) .
C11 H11 1.0000 .
C12 C13 1.478(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.320(8) .
C13 H13 0.9500 .
C14 C19 1.526(8) .
C14 C15 1.538(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.503(9) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.529(8) .
C18 H18 1.0000 .
C19 C20 1.557(8) .
C19 H19 1.0000 .
C20 C21 1.483(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O1A C12A 1.411(7) .
O1A C11A 1.440(7) .
O2A C2A 1.375(7) .
O2A C22A 1.430(7) .
O3A C3A 1.394(7) .
O3A C23A 1.444(7) .
O4A C9A 1.232(7) .
N1A C9A 1.362(7) .
N1A C6A 1.423(7) .
N1A C8A 1.485(8) .
N2A C15A 1.493(8) .
N2A C16A 1.504(8) .
N2A C21A 1.535(7) .
N2A H2A 1.0000 .
C1A C2A 1.400(8) .
C1A C6A 1.401(8) .
C1A H1A 0.9500 .
C2A C3A 1.385(8) .
C3A C4A 1.393(8) .
C4A C5A 1.408(7) .
C4A H4A 0.9500 .
C5A C6A 1.374(8) .
C5A C7A 1.516(8) .
C7A C17A 1.507(8) .
C7A C21A 1.524(9) .
C7A C8A 1.589(8) .
C8A C18A 1.539(9) .
C8A H8A 1.0000 .
C9A C10A 1.524(8) .
C10A C11A 1.536(9) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C11A C18A 1.558(8) .
C11A H11A 1.0000 .
C12A C13A 1.545(9) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C13A C14A 1.319(8) .
C13A H13A 0.9500 .
C14A C15A 1.512(8) .
C14A C19A 1.516(9) .
C15A H15C 0.9900 .
C15A H15D 0.9900 .
C16A C17A 1.536(8) .
C16A H16C 0.9900 .
C16A H16D 0.9900 .
C17A H17C 0.9900 .
C17A H17D 0.9900 .
C18A C19A 1.524(8) .
C18A H18A 1.0000 .
C19A C20A 1.554(7) .
C19A H19A 1.0000 .
C20A C21A 1.505(9) .
C20A H20C 0.9900 .
C20A H20D 0.9900 .
C21A H21A 1.0000 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
O5 C24 1.256(8) .
O6 C24 1.251(7) .
O7 C26 1.431(7) .
O7 H7 0.8400 .
O8 C27 1.244(8) .
O11 N5 1.241(6) .
O12 N5 1.244(6) .
N3 C27 1.338(8) .
N3 C25 1.458(7) .
N3 H3 0.8800 .
N5 C32 1.476(8) .
C24 C25 1.539(9) .
C25 C26 1.537(10) .
C25 H25 1.0000 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C281 1.40(3) .
C27 C28 1.67(3) .
C32 C31 1.38(2) .
C32 C33 1.378(9) .
C32 C311 1.40(2) .
C33 C28 1.32(3) .
C33 C281 1.45(3) .
C33 H33 0.9500 .
N4 N41 0.87(4) .
N4 N43 0.93(4) .
N4 O10 1.210(8) .
N4 O9 1.210(8) .
N4 O103 1.38(4) .
N4 C30 1.50(2) .
N4 O101 1.52(4) .
N4 O91 1.59(4) .
N4 O93 1.81(4) .
N4 C301 1.89(4) .
O9 O91 1.06(3) .
O9 O93 1.14(3) .
O9 N43 1.33(4) .
O9 N41 1.49(4) .
O10 O103 0.84(3) .
O10 O101 1.11(3) .
O10 N41 1.59(4) .
O10 N43 1.61(4) .
N41 O101 1.210(8) .
N41 O91 1.211(8) .
N41 C30 1.69(3) .
N41 O92 1.73(4) 2_647
N41 N43 1.78(5) .
N41 N42 1.86(4) 2_647
O91 O102 1.42(3) 2_647
O91 O53W 1.60(3) 2_647
O91 N42 1.77(4) 2_647
O101 O92 1.43(4) 2_647
N42 N43 1.06(4) .
N42 O102 1.211(8) .
N42 O92 1.213(8) .
N42 O93 1.44(4) .
N42 C301 1.66(3) .
N42 O103 1.72(4) .
N42 O91 1.77(4) 2_657
N42 N41 1.86(4) 2_657
O92 O93 1.01(3) .
O92 O101 1.43(4) 2_657
O92 N41 1.73(4) 2_657
O92 N43 1.73(4) .
O102 O103 1.36(3) .
O102 O91 1.42(4) 2_657
O102 O53W 1.58(3) .
O102 N43 1.69(4) .
N43 O103 1.210(8) .
N43 O93 1.211(8) .
N43 C301 1.58(3) .
N43 C30 1.78(3) .
C28 C29 1.40(3) .
C29 C30 1.40(2) .
C29 H29 0.9500 .
C30 C31 1.37(2) .
C31 H31 0.9500 .
C281 C291 1.40(3) .
C291 C301 1.45(2) .
C291 H291 0.9500 .
C301 C311 1.34(2) .
C311 H311 0.9500 .
O5A C24A 1.277(9) .
O6A C24A 1.248(8) .
O7A C26A 1.441(7) .
O7A H7A 0.8400 .
O8A C27A 1.223(7) .
O9A N4A 1.230(6) .
O10A N4A 1.235(7) .
O11A N5A 1.251(7) .
O12A N5A 1.229(6) .
N3A C27A 1.358(7) .
N3A C25A 1.444(8) .
N3A H3A 0.8800 .
N4A C32A 1.508(8) .
N5A C30A 1.474(8) .
C24A C25A 1.555(9) .
C25A C26A 1.545(8) .
C25A H25A 1.0000 .
C26A H26C 0.9900 .
C26A H26D 0.9900 .
C27A C28A 1.511(9) .
C28A C29A 1.382(8) .
C28A C33A 1.400(8) .
C29A C30A 1.396(9) .
C29A H29A 0.9500 .
C30A C31A 1.377(8) .
C31A C32A 1.367(8) .
C31A H31A 0.9500 .
C32A C33A 1.362(9) .
C33A H33A 0.9500 .
O1W H11W 0.8801 .
O1W H12W 0.9688 .
O2W H21W 0.8797 .
O2W H22W 0.8802 .
O3W H31W 0.8799 .
O3W H32W 0.8800 .
O4W H41W 0.9037 .
O4W H42W 0.9342 .
O53W O91 1.60(3) 2_657
O100 C100 1.458(9) .
O100 H100 0.8400 .
C100 H10E 0.9800 .
C100 H10F 0.9800 .
C100 H10G 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
N2 H2 O5 1.00 1.72 2.673(7) 159 .
N2A H2A O5A 1.00 1.67 2.664(7) 171 .
O7 H7 O5 0.84 1.88 2.703(7) 168 2_757
N3 H3 O2W 0.88 2.06 2.907(7) 162 .
O7A H7A O5A 0.84 1.84 2.671(7) 172 2_656
N3A H3A O4 0.88 2.46 3.219(7) 145 .
O1W H11W O6 0.88 1.88 2.752(7) 172 2_747
O1W H12W O4A 0.97 1.76 2.719(6) 170 2_657
O2W H21W O1W 0.88 1.81 2.691(6) 178 .
O2W H22W O8 0.88 2.15 3.027(8) 175 2_747
O3W H31W O4W 0.88 1.74 2.620(9) 174 .
O3W H32W O8A 0.88 1.94 2.816(7) 171 .
O4W H41W O6A 0.90 2.48 2.916(9) 110 2_646
O4W H42W O7A 0.93 1.96 2.850(8) 158 2_646
O100 H100 O6 0.84 1.86 2.691(7) 170 .
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_4
C22 O2 C2 C1 -3.9(10) . .
C22 O2 C2 C3 175.1(6) . .
C6 C1 C2 O2 177.3(7) . .
C6 C1 C2 C3 -1.6(11) . .
C23 O3 C3 C4 4.5(10) . .
C23 O3 C3 C2 -174.9(6) . .
O2 C2 C3 O3 0.9(10) . .
C1 C2 C3 O3 179.9(6) . .
O2 C2 C3 C4 -178.5(6) . .
C1 C2 C3 C4 0.5(12) . .
O3 C3 C4 C5 -178.3(6) . .
C2 C3 C4 C5 1.0(11) . .
C3 C4 C5 C6 -1.2(10) . .
C3 C4 C5 C7 -175.3(7) . .
C4 C5 C6 C1 0.1(11) . .
C7 C5 C6 C1 175.2(6) . .
C4 C5 C6 N1 179.5(6) . .
C7 C5 C6 N1 -5.4(8) . .
C2 C1 C6 C5 1.4(11) . .
C2 C1 C6 N1 -178.0(7) . .
C9 N1 C6 C5 -158.6(6) . .
C8 N1 C6 C5 -6.9(8) . .
C9 N1 C6 C1 20.8(12) . .
C8 N1 C6 C1 172.5(7) . .
C6 C5 C7 C17 -106.1(7) . .
C4 C5 C7 C17 68.4(9) . .
C6 C5 C7 C21 137.0(6) . .
C4 C5 C7 C21 -48.5(10) . .
C6 C5 C7 C8 14.4(7) . .
C4 C5 C7 C8 -171.0(7) . .
C9 N1 C8 C18 44.2(7) . .
C6 N1 C8 C18 -109.7(6) . .
C9 N1 C8 C7 169.3(6) . .
C6 N1 C8 C7 15.5(7) . .
C5 C7 C8 N1 -17.4(7) . .
C17 C7 C8 N1 104.4(6) . .
C21 C7 C8 N1 -141.1(6) . .
C5 C7 C8 C18 100.0(6) . .
C17 C7 C8 C18 -138.3(6) . .
C21 C7 C8 C18 -23.8(8) . .
C6 N1 C9 O4 -20.7(11) . .
C8 N1 C9 O4 -170.2(6) . .
C6 N1 C9 C10 160.7(6) . .
C8 N1 C9 C10 11.1(9) . .
O4 C9 C10 C11 139.9(7) . .
N1 C9 C10 C11 -41.4(9) . .
C12 O1 C11 C18 -67.6(7) . .
C12 O1 C11 C10 173.4(5) . .
C9 C10 C11 O1 134.6(6) . .
C9 C10 C11 C18 12.5(8) . .
C11 O1 C12 C13 89.2(7) . .
O1 C12 C13 C14 -65.2(10) . .
C12 C13 C14 C19 -3.0(12) . .
C12 C13 C14 C15 177.6(7) . .
C16 N2 C15 C14 76.0(7) . .
C21 N2 C15 C14 -46.8(7) . .
C13 C14 C15 N2 -128.0(8) . .
C19 C14 C15 N2 52.6(8) . .
C15 N2 C16 C17 -144.4(5) . .
C21 N2 C16 C17 -17.2(6) . .
N2 C16 C17 C7 37.8(6) . .
C5 C7 C17 C16 -167.7(5) . .
C21 C7 C17 C16 -43.7(6) . .
C8 C7 C17 C16 77.2(7) . .
N1 C8 C18 C19 155.0(5) . .
C7 C8 C18 C19 39.0(8) . .
N1 C8 C18 C11 -71.5(6) . .
C7 C8 C18 C11 172.4(5) . .
O1 C11 C18 C8 -74.2(7) . .
C10 C11 C18 C8 41.7(7) . .
O1 C11 C18 C19 56.6(8) . .
C10 C11 C18 C19 172.4(6) . .
C13 C14 C19 C18 59.2(10) . .
C15 C14 C19 C18 -121.4(7) . .
C13 C14 C19 C20 179.3(7) . .
C15 C14 C19 C20 -1.3(9) . .
C8 C18 C19 C14 62.0(7) . .
C11 C18 C19 C14 -66.8(8) . .
C8 C18 C19 C20 -59.5(7) . .
C11 C18 C19 C20 171.7(6) . .
C14 C19 C20 C21 -57.0(7) . .
C18 C19 C20 C21 67.2(7) . .
C19 C20 C21 C7 -55.8(7) . .
C19 C20 C21 N2 62.9(6) . .
C5 C7 C21 C20 -83.3(7) . .
C17 C7 C21 C20 153.5(6) . .
C8 C7 C21 C20 33.4(8) . .
C5 C7 C21 N2 155.0(5) . .
C17 C7 C21 N2 31.9(6) . .
C8 C7 C21 N2 -88.2(6) . .
C15 N2 C21 C20 -9.7(7) . .
C16 N2 C21 C20 -136.1(5) . .
C15 N2 C21 C7 116.9(6) . .
C16 N2 C21 C7 -9.5(6) . .
C22A O2A C2A C3A 165.5(7) . .
C22A O2A C2A C1A -14.3(11) . .
C6A C1A C2A O2A 178.8(7) . .
C6A C1A C2A C3A -1.0(11) . .
O2A C2A C3A C4A -179.2(6) . .
C1A C2A C3A C4A 0.6(12) . .
O2A C2A C3A O3A 1.4(10) . .
C1A C2A C3A O3A -178.7(6) . .
C23A O3A C3A C2A -178.7(6) . .
C23A O3A C3A C4A 1.9(10) . .
C2A C3A C4A C5A 1.1(11) . .
O3A C3A C4A C5A -179.6(6) . .
C3A C4A C5A C6A -2.3(10) . .
C3A C4A C5A C7A -178.5(6) . .
C4A C5A C6A C1A 2.0(11) . .
C7A C5A C6A C1A 178.7(7) . .
C4A C5A C6A N1A -178.2(6) . .
C7A C5A C6A N1A -1.5(8) . .
C2A C1A C6A C5A -0.2(11) . .
C2A C1A C6A N1A 179.9(7) . .
C9A N1A C6A C5A -163.3(7) . .
C8A N1A C6A C5A -8.9(8) . .
C9A N1A C6A C1A 16.6(12) . .
C8A N1A C6A C1A 170.9(7) . .
C6A C5A C7A C17A -108.8(7) . .
C4A C5A C7A C17A 67.7(9) . .
C6A C5A C7A C21A 132.1(6) . .
C4A C5A C7A C21A -51.5(10) . .
C6A C5A C7A C8A 10.2(8) . .
C4A C5A C7A C8A -173.4(7) . .
C9A N1A C8A C18A 47.7(8) . .
C6A N1A C8A C18A -109.2(6) . .
C9A N1A C8A C7A 171.8(6) . .
C6A N1A C8A C7A 14.9(7) . .
C17A C7A C8A N1A 106.3(6) . .
C5A C7A C8A N1A -14.6(7) . .
C21A C7A C8A N1A -138.4(5) . .
C17A C7A C8A C18A -137.4(6) . .
C5A C7A C8A C18A 101.7(6) . .
C21A C7A C8A C18A -22.1(8) . .
C6A N1A C9A O4A -22.7(12) . .
C8A N1A C9A O4A -174.9(6) . .
C6A N1A C9A C10A 163.1(6) . .
C8A N1A C9A C10A 10.9(9) . .
O4A C9A C10A C11A 138.9(7) . .
N1A C9A C10A C11A -46.9(9) . .
C12A O1A C11A C10A 174.9(5) . .
C12A O1A C11A C18A -64.8(8) . .
C9A C10A C11A O1A 141.9(6) . .
C9A C10A C11A C18A 18.9(8) . .
C11A O1A C12A C13A 88.8(7) . .
O1A C12A C13A C14A -64.6(9) . .
C12A C13A C14A C15A 175.4(6) . .
C12A C13A C14A C19A -6.0(11) . .
C16A N2A C15A C14A 76.4(7) . .
C21A N2A C15A C14A -46.4(7) . .
C13A C14A C15A N2A -128.1(7) . .
C19A C14A C15A N2A 53.2(8) . .
C15A N2A C16A C17A -142.9(5) . .
C21A N2A C16A C17A -16.9(7) . .
C5A C7A C17A C16A -167.1(5) . .
C21A C7A C17A C16A -41.1(6) . .
C8A C7A C17A C16A 80.1(6) . .
N2A C16A C17A C7A 35.9(6) . .
N1A C8A C18A C19A 154.5(5) . .
C7A C8A C18A C19A 38.2(8) . .
N1A C8A C18A C11A -72.1(6) . .
C7A C8A C18A C11A 171.6(5) . .
O1A C11A C18A C19A 52.8(9) . .
C10A C11A C18A C19A 169.0(6) . .
O1A C11A C18A C8A -78.2(7) . .
C10A C11A C18A C8A 38.0(7) . .
C13A C14A C19A C18A 61.9(9) . .
C15A C14A C19A C18A -119.4(7) . .
C13A C14A C19A C20A 179.2(7) . .
C15A C14A C19A C20A -2.1(9) . .
C8A C18A C19A C14A 60.3(7) . .
C11A C18A C19A C14A -67.0(8) . .
C8A C18A C19A C20A -59.6(7) . .
C11A C18A C19A C20A 173.1(6) . .
C14A C19A C20A C21A -55.1(7) . .
C18A C19A C20A C21A 68.5(6) . .
C19A C20A C21A C7A -58.1(7) . .
C19A C20A C21A N2A 61.8(7) . .
C17A C7A C21A C20A 153.0(5) . .
C5A C7A C21A C20A -82.2(7) . .
C8A C7A C21A C20A 33.0(7) . .
C17A C7A C21A N2A 30.1(6) . .
C5A C7A C21A N2A 154.9(5) . .
C8A C7A C21A N2A -89.9(6) . .
C15A N2A C21A C20A -9.8(7) . .
C16A N2A C21A C20A -135.0(5) . .
C15A N2A C21A C7A 117.2(6) . .
C16A N2A C21A C7A -7.9(6) . .
C27 N3 C25 C26 77.5(8) . .
C27 N3 C25 C24 -51.9(10) . .
O6 C24 C25 N3 141.7(6) . .
O5 C24 C25 N3 -40.0(9) . .
O6 C24 C25 C26 13.0(8) . .
O5 C24 C25 C26 -168.6(6) . .
N3 C25 C26 O7 53.8(8) . .
C24 C25 C26 O7 -177.2(5) . .
C25 N3 C27 O8 -0.9(12) . .
C25 N3 C27 C281 -174.0(13) . .
C25 N3 C27 C28 171.9(12) . .
O11 N5 C32 C31 -20.9(15) . .
O12 N5 C32 C31 159.5(13) . .
O11 N5 C32 C33 -178.2(7) . .
O12 N5 C32 C33 2.1(11) . .
O11 N5 C32 C311 15.6(15) . .
O12 N5 C32 C311 -164.1(13) . .
C31 C32 C33 C28 16.5(19) . .
C311 C32 C33 C28 -23.5(18) . .
N5 C32 C33 C28 171.2(13) . .
C31 C32 C33 C281 35(2) . .
C311 C32 C33 C281 -5(2) . .
N5 C32 C33 C281 -170.8(13) . .
N41 N4 O9 O91 -3(2) . .
N43 N4 O9 O91 168(3) . .
O10 N4 O9 O91 -104(4) . .
O103 N4 O9 O91 -142(3) . .
C30 N4 O9 O91 84(4) . .
O101 N4 O9 O91 -51(3) . .
O93 N4 O9 O91 166(3) . .
C301 N4 O9 O91 120(3) . .
N41 N4 O9 O93 -169(3) . .
N43 N4 O9 O93 1.9(17) . .
O10 N4 O9 O93 90(4) . .
O103 N4 O9 O93 53(3) . .
C30 N4 O9 O93 -82(4) . .
O101 N4 O9 O93 143(3) . .
O91 N4 O9 O93 -166(3) . .
C301 N4 O9 O93 -46(2) . .
N41 N4 O9 N43 -171(3) . .
O10 N4 O9 N43 88(4) . .
O103 N4 O9 N43 51(2) . .
C30 N4 O9 N43 -84(4) . .
O101 N4 O9 N43 141(3) . .
O91 N4 O9 N43 -168(3) . .
O93 N4 O9 N43 -1.9(17) . .
C301 N4 O9 N43 -48(2) . .
N43 N4 O9 N41 171(3) . .
O10 N4 O9 N41 -101(5) . .
O103 N4 O9 N41 -138(4) . .
C30 N4 O9 N41 87(3) . .
O101 N4 O9 N41 -48(3) . .
O91 N4 O9 N41 3(2) . .
O93 N4 O9 N41 169(3) . .
C301 N4 O9 N41 123(3) . .
N41 N4 O10 O103 -169(3) . .
N43 N4 O10 O103 4(2) . .
O9 N4 O10 O103 -73(5) . .
C30 N4 O10 O103 99(4) . .
O101 N4 O10 O103 -166(4) . .
O91 N4 O10 O103 -124(4) . .
O93 N4 O10 O103 -29(3) . .
C301 N4 O10 O103 61(3) . .
N41 N4 O10 O101 -3(2) . .
N43 N4 O10 O101 170(3) . .
O9 N4 O10 O101 94(4) . .
O103 N4 O10 O101 166(4) . .
C30 N4 O10 O101 -95(4) . .
O91 N4 O10 O101 42(3) . .
O93 N4 O10 O101 137(3) . .
C301 N4 O10 O101 -133(3) . .
N43 N4 O10 N41 173(3) . .
O9 N4 O10 N41 97(5) . .
O103 N4 O10 N41 169(3) . .
C30 N4 O10 N41 -91(3) . .
O101 N4 O10 N41 3(2) . .
O91 N4 O10 N41 45(3) . .
O93 N4 O10 N41 140(3) . .
C301 N4 O10 N41 -130(3) . .
N41 N4 O10 N43 -173(3) . .
O9 N4 O10 N43 -77(4) . .
O103 N4 O10 N43 -4(2) . .
C30 N4 O10 N43 95(4) . .
O101 N4 O10 N43 -170(3) . .
O91 N4 O10 N43 -128(3) . .
O93 N4 O10 N43 -33(2) . .
C301 N4 O10 N43 57(3) . .
N43 N4 N41 O101 -154(10) . .
O10 N4 N41 O101 2.8(18) . .
O9 N4 N41 O101 -122.4(19) . .
O103 N4 N41 O101 -6(4) . .
C30 N4 N41 O101 120.6(15) . .
O91 N4 N41 O101 -125.5(16) . .
O93 N4 N41 O101 -131(2) . .
C301 N4 N41 O101 127(2) . .
N43 N4 N41 O91 -29(10) . .
O10 N4 N41 O91 128(2) . .
O9 N4 N41 O91 3.1(18) . .
O103 N4 N41 O91 119(3) . .
C30 N4 N41 O91 -113.9(15) . .
O101 N4 N41 O91 125.5(16) . .
O93 N4 N41 O91 -5(3) . .
C301 N4 N41 O91 -107(2) . .
N43 N4 N41 O9 -32(10) . .
O10 N4 N41 O9 125.2(14) . .
O103 N4 N41 O9 116(3) . .
C30 N4 N41 O9 -116.9(17) . .
O101 N4 N41 O9 122.4(19) . .
O91 N4 N41 O9 -3.1(18) . .
O93 N4 N41 O9 -9(2) . .
C301 N4 N41 O9 -110(3) . .
N43 N4 N41 O10 -157(10) . .
O9 N4 N41 O10 -125.2(14) . .
O103 N4 N41 O10 -9(3) . .
C30 N4 N41 O10 117.8(18) . .
O101 N4 N41 O10 -2.8(18) . .
O91 N4 N41 O10 -128(2) . .
O93 N4 N41 O10 -134(3) . .
C301 N4 N41 O10 124(3) . .
N43 N4 N41 C30 85(10) . .
O10 N4 N41 C30 -117.8(18) . .
O9 N4 N41 C30 116.9(17) . .
O103 N4 N41 C30 -127(4) . .
O101 N4 N41 C30 -120.6(15) . .
O91 N4 N41 C30 113.9(15) . .
O93 N4 N41 C30 108(3) . .
C301 N4 N41 C30 6.4(18) . .
N43 N4 N41 O92 -166(8) . 2_647
O10 N4 N41 O92 -9(4) . 2_647
O9 N4 N41 O92 -134(4) . 2_647
O103 N4 N41 O92 -18(6) . 2_647
C30 N4 N41 O92 109(4) . 2_647
O101 N4 N41 O92 -12(3) . 2_647
O91 N4 N41 O92 -137(4) . 2_647
O93 N4 N41 O92 -143(3) . 2_647
C301 N4 N41 O92 115(4) . 2_647
O10 N4 N41 N43 157(10) . .
O9 N4 N41 N43 32(10) . .
O103 N4 N41 N43 148(12) . .
C30 N4 N41 N43 -85(10) . .
O101 N4 N41 N43 154(10) . .
O91 N4 N41 N43 29(10) . .
O93 N4 N41 N43 23(8) . .
C301 N4 N41 N43 -79(10) . .
N43 N4 N41 N42 -83(11) . 2_647
O10 N4 N41 N42 74(6) . 2_647
O9 N4 N41 N42 -51(6) . 2_647
O103 N4 N41 N42 65(7) . 2_647
C30 N4 N41 N42 -168(5) . 2_647
O101 N4 N41 N42 71(5) . 2_647
O91 N4 N41 N42 -54(5) . 2_647
O93 N4 N41 N42 -60(7) . 2_647
C301 N4 N41 N42 -161(4) . 2_647
O91 O9 N41 N4 176(2) . .
O93 O9 N41 N4 15(4) . .
N43 O9 N41 N4 6(2) . .
O91 O9 N41 O101 -112(2) . .
O93 O9 N41 O101 87(4) . .
N4 O9 N41 O101 72(3) . .
N43 O9 N41 O101 78(3) . .
O93 O9 N41 O91 -160(4) . .
N4 O9 N41 O91 -176(2) . .
N43 O9 N41 O91 -169(2) . .
O91 O9 N41 O10 -146(2) . .
O93 O9 N41 O10 53(3) . .
N4 O9 N41 O10 37.9(17) . .
N43 O9 N41 O10 44.1(18) . .
O91 O9 N41 C30 124(2) . .
O93 O9 N41 C30 -37(3) . .
N4 O9 N41 C30 -52.1(17) . .
N43 O9 N41 C30 -45.9(16) . .
O91 O9 N41 O92 -45(4) . 2_647
O93 O9 N41 O92 155(3) . 2_647
N4 O9 N41 O92 139(4) . 2_647
N43 O9 N41 O92 145(3) . 2_647
O91 O9 N41 N43 169(2) . .
O93 O9 N41 N43 9(2) . .
N4 O9 N41 N43 -6(2) . .
O91 O9 N41 N42 -26(2) . 2_647
O93 O9 N41 N42 174(3) . 2_647
N4 O9 N41 N42 158(2) . 2_647
N43 O9 N41 N42 164.6(16) . 2_647
O103 O10 N41 N4 12(4) . .
O101 O10 N41 N4 176(3) . .
N43 O10 N41 N4 4.1(19) . .
O103 O10 N41 O101 -164(4) . .
N4 O10 N41 O101 -176(3) . .
N43 O10 N41 O101 -172(2) . .
O103 O10 N41 O91 -58(4) . .
O101 O10 N41 O91 106(2) . .
N4 O10 N41 O91 -69(4) . .
N43 O10 N41 O91 -65(3) . .
O103 O10 N41 O9 -30(3) . .
O101 O10 N41 O9 134(2) . .
N4 O10 N41 O9 -41.5(18) . .
N43 O10 N41 O9 -37.4(16) . .
O103 O10 N41 C30 63(3) . .
O101 O10 N41 C30 -133(2) . .
N4 O10 N41 C30 51.4(18) . .
N43 O10 N41 C30 55.5(14) . .
O103 O10 N41 O92 -173(3) . 2_647
O101 O10 N41 O92 -9(2) . 2_647
N4 O10 N41 O92 175(2) . 2_647
N43 O10 N41 O92 179.0(15) . 2_647
O103 O10 N41 N43 8(3) . .
O101 O10 N41 N43 172(2) . .
N4 O10 N41 N43 -4.1(19) . .
O103 O10 N41 N42 -138(3) . 2_647
O101 O10 N41 N42 26(2) . 2_647
N4 O10 N41 N42 -150(3) . 2_647
N43 O10 N41 N42 -146(2) . 2_647
O93 O9 O91 N41 127(10) . .
N4 O9 O91 N41 2.5(14) . .
N43 O9 O91 N41 14(3) . .
O93 O9 O91 N4 124(11) . .
N43 O9 O91 N4 11(3) . .
N41 O9 O91 N4 -2.5(15) . .
O93 O9 O91 O53W 8(12) . 2_647
N4 O9 O91 O53W -116.2(17) . 2_647
N43 O9 O91 O53W -105(3) . 2_647
N41 O9 O91 O53W -119(2) . 2_647
O93 O9 O91 N42 176(8) . 2_647
N4 O9 O91 N42 51(4) . 2_647
N43 O9 O91 N42 62(6) . 2_647
N41 O9 O91 N42 49(4) . 2_647
N4 N41 O91 O9 -4(2) . .
O101 N41 O91 O9 96(4) . .
O10 N41 O91 O9 42(3) . .
C30 N41 O91 O9 -67(3) . .
O92 N41 O91 O9 154(2) 2_647 .
N43 N41 O91 O9 -7.7(18) . .
N42 N41 O91 O9 153(2) 2_647 .
N4 N41 O91 O102 169(2) . 2_647
O101 N41 O91 O102 -92(4) . 2_647
O9 N41 O91 O102 173(3) . 2_647
O10 N41 O91 O102 -146(3) . 2_647
C30 N41 O91 O102 106(3) . 2_647
O92 N41 O91 O102 -34(2) 2_647 2_647
N43 N41 O91 O102 164.9(17) . 2_647
N42 N41 O91 O102 -34.5(12) 2_647 2_647
O101 N41 O91 N4 99(5) . .
O9 N41 O91 N4 4(2) . .
O10 N41 O91 N4 45(3) . .
C30 N41 O91 N4 -63(2) . .
O92 N41 O91 N4 157(3) 2_647 .
N43 N41 O91 N4 -4.1(17) . .
N42 N41 O91 N4 156(2) 2_647 .
N4 N41 O91 O53W 105(3) . 2_647
O101 N41 O91 O53W -156(3) . 2_647
O9 N41 O91 O53W 108(3) . 2_647
O10 N41 O91 O53W 150(2) . 2_647
C30 N41 O91 O53W 42(4) . 2_647
O92 N41 O91 O53W -98(2) 2_647 2_647
N43 N41 O91 O53W 101(3) . 2_647
N42 N41 O91 O53W -99(3) 2_647 2_647
N4 N41 O91 N42 -156(2) . 2_647
O101 N41 O91 N42 -57(4) . 2_647
O9 N41 O91 N42 -153(2) . 2_647
O10 N41 O91 N42 -111(3) . 2_647
C30 N41 O91 N42 140(3) . 2_647
O92 N41 O91 N42 0.9(16) 2_647 2_647
N43 N41 O91 N42 -160.6(14) . 2_647
N41 N4 O91 O9 175(3) . .
N43 N4 O91 O9 -13(3) . .
O10 N4 O91 O9 106(3) . .
O103 N4 O91 O9 59(4) . .
C30 N4 O91 O9 -113(3) . .
O101 N4 O91 O9 135(2) . .
O93 N4 O91 O9 -9(2) . .
C301 N4 O91 O9 -79(3) . .
N43 N4 O91 N41 171(3) . .
O10 N4 O91 N41 -70(4) . .
O9 N4 O91 N41 -175(3) . .
O103 N4 O91 N41 -116(5) . .
C30 N4 O91 N41 72(2) . .
O101 N4 O91 N41 -40(2) . .
O93 N4 O91 N41 176(2) . .
C301 N4 O91 N41 105(3) . .
N41 N4 O91 O102 -15(3) . 2_647
N43 N4 O91 O102 157(3) . 2_647
O10 N4 O91 O102 -84(4) . 2_647
O9 N4 O91 O102 170(4) . 2_647
O103 N4 O91 O102 -131(4) . 2_647
C30 N4 O91 O102 57(3) . 2_647
O101 N4 O91 O102 -55(3) . 2_647
O93 N4 O91 O102 161(2) . 2_647
C301 N4 O91 O102 91(3) . 2_647
N41 N4 O91 O53W -95(3) . 2_647
N43 N4 O91 O53W 76(3) . 2_647
O10 N4 O91 O53W -165(3) . 2_647
O9 N4 O91 O53W 89(3) . 2_647
O103 N4 O91 O53W 148(3) . 2_647
C30 N4 O91 O53W -24(4) . 2_647
O101 N4 O91 O53W -136(2) . 2_647
O93 N4 O91 O53W 80(2) . 2_647
C301 N4 O91 O53W 10(4) . 2_647
N41 N4 O91 N42 23(2) . 2_647
N43 N4 O91 N42 -165(2) . 2_647
O10 N4 O91 N42 -46(4) . 2_647
O9 N4 O91 N42 -152(3) . 2_647
O103 N4 O91 N42 -93(4) . 2_647
C30 N4 O91 N42 95(2) . 2_647
O101 N4 O91 N42 -17(2) . 2_647
O93 N4 O91 N42 -160.9(17) . 2_647
C301 N4 O91 N42 129(2) . 2_647
O103 O10 O101 N41 44(11) . .
N4 O10 O101 N41 2.2(14) . .
N43 O10 O101 N41 8(2) . .
O103 O10 O101 O92 86(14) . 2_647
N4 O10 O101 O92 44(8) . 2_647
N41 O10 O101 O92 42(8) . 2_647
N43 O10 O101 O92 50(9) . 2_647
O103 O10 O101 N4 42(10) . .
N41 O10 O101 N4 -2.2(14) . .
N43 O10 O101 N4 6.2(17) . .
N4 N41 O101 O10 -3.1(19) . .
O91 N41 O101 O10 -105(4) . .
O9 N41 O101 O10 -54(3) . .
C30 N41 O101 O10 57(3) . .
O92 N41 O101 O10 169(3) 2_647 .
N43 N41 O101 O10 -6.9(19) . .
N42 N41 O101 O10 -157(2) 2_647 .
N4 N41 O101 O92 -172(2) . 2_647
O91 N41 O101 O92 86(4) . 2_647
O9 N41 O101 O92 138(3) . 2_647
O10 N41 O101 O92 -169(3) . 2_647
C30 N41 O101 O92 -112(3) . 2_647
N43 N41 O101 O92 -175.8(17) . 2_647
N42 N41 O101 O92 33.9(13) 2_647 2_647
O91 N41 O101 N4 -102(5) . .
O9 N41 O101 N4 -50(3) . .
O10 N41 O101 N4 3.1(19) . .
C30 N41 O101 N4 60(3) . .
O92 N41 O101 N4 172(2) 2_647 .
N43 N41 O101 N4 -3.8(15) . .
N42 N41 O101 N4 -154(2) 2_647 .
N41 N4 O101 O10 176(2) . .
N43 N4 O101 O10 -16(4) . .
O9 N4 O101 O10 -115(2) . .
O103 N4 O101 O10 -8(2) . .
C30 N4 O101 O10 108(3) . .
O91 N4 O101 O10 -146(2) . .
O93 N4 O101 O10 -78(4) . .
C301 N4 O101 O10 78(4) . .
N43 N4 O101 N41 168(5) . .
O10 N4 O101 N41 -176(2) . .
O9 N4 O101 N41 69(3) . .
O103 N4 O101 N41 175(3) . .
C30 N4 O101 N41 -68(2) . .
O91 N4 O101 N41 37.8(19) . .
O93 N4 O101 N41 106(5) . .
C301 N4 O101 N41 -99(3) . .
N41 N4 O101 O92 9(3) . 2_647
N43 N4 O101 O92 177(4) . 2_647
O10 N4 O101 O92 -167(3) . 2_647
O9 N4 O101 O92 78(3) . 2_647
O103 N4 O101 O92 -175.8(19) . 2_647
C30 N4 O101 O92 -59(3) . 2_647
O91 N4 O101 O92 47(2) . 2_647
O93 N4 O101 O92 115(4) . 2_647
C301 N4 O101 O92 -90(4) . 2_647
N43 N42 O92 O93 0.7(19) . .
O102 N42 O92 O93 -103(4) . .
C301 N42 O92 O93 69(4) . .
O103 N42 O92 O93 -41(3) . .
O91 N42 O92 O93 -157(2) 2_657 .
N41 N42 O92 O93 -158(3) 2_657 .
N43 N42 O92 O101 -164(2) . 2_657
O102 N42 O92 O101 92(4) . 2_657
O93 N42 O92 O101 -165(3) . 2_657
C301 N42 O92 O101 -96(3) . 2_657
O103 N42 O92 O101 154(2) . 2_657
O91 N42 O92 O101 38(2) 2_657 2_657
N41 N42 O92 O101 37.6(13) 2_657 2_657
N43 N42 O92 N41 158(2) . 2_657
O102 N42 O92 N41 55(4) . 2_657
O93 N42 O92 N41 158(3) . 2_657
C301 N42 O92 N41 -133(3) . 2_657
O103 N42 O92 N41 117(2) . 2_657
O91 N42 O92 N41 0.9(16) 2_657 2_657
O102 N42 O92 N43 -103(5) . .
O93 N42 O92 N43 -0.7(19) . .
C301 N42 O92 N43 69(3) . .
O103 N42 O92 N43 -42(2) . .
O91 N42 O92 N43 -157(3) 2_657 .
N41 N42 O92 N43 -158(2) 2_657 .
N43 N42 O102 O103 -1.7(15) . .
O92 N42 O102 O103 104(4) . .
O93 N42 O102 O103 51(3) . .
C301 N42 O102 O103 -69(3) . .
O91 N42 O102 O103 -177(2) 2_657 .
N41 N42 O102 O103 151.9(17) 2_657 .
N43 N42 O102 O91 175(2) . 2_657
O92 N42 O102 O91 -80(4) . 2_657
O93 N42 O102 O91 -133(3) . 2_657
C301 N42 O102 O91 108(3) . 2_657
O103 N42 O102 O91 177(2) . 2_657
N41 N42 O102 O91 -31.5(12) 2_657 2_657
N43 N42 O102 O53W -171(3) . .
O92 N42 O102 O53W -66(6) . .
O93 N42 O102 O53W -119(4) . .
C301 N42 O102 O53W 121(3) . .
O103 N42 O102 O53W -169(4) . .
O91 N42 O102 O53W 14(3) 2_657 .
N41 N42 O102 O53W -18(3) 2_657 .
O92 N42 O102 N43 105(5) . .
O93 N42 O102 N43 52(3) . .
C301 N42 O102 N43 -67(2) . .
O103 N42 O102 N43 1.7(15) . .
O91 N42 O102 N43 -175(2) 2_657 .
N41 N42 O102 N43 154(2) 2_657 .
N41 N4 N43 N42 -126(13) . .
O10 N4 N43 N42 77(12) . .
O9 N4 N43 N42 -159(13) . .
O103 N4 N43 N42 80(13) . .
C30 N4 N43 N42 -42(13) . .
O101 N4 N43 N42 88(12) . .
O91 N4 N43 N42 -150(12) . .
O93 N4 N43 N42 -157(14) . .
C301 N4 N43 N42 -37(12) . .
N41 N4 N43 O103 154(10) . .
O10 N4 N43 O103 -3.0(17) . .
O9 N4 N43 O103 121.1(18) . .
C30 N4 N43 O103 -121.4(18) . .
O101 N4 N43 O103 8(4) . .
O91 N4 N43 O103 130(2) . .
O93 N4 N43 O103 123.1(18) . .
C301 N4 N43 O103 -117(2) . .
N41 N4 N43 O93 31(10) . .
O10 N4 N43 O93 -126(2) . .
O9 N4 N43 O93 -2.0(18) . .
O103 N4 N43 O93 -123.1(17) . .
C30 N4 N43 O93 115.5(17) . .
O101 N4 N43 O93 -115(4) . .
O91 N4 N43 O93 7(3) . .
C301 N4 N43 O93 120(2) . .
N41 N4 N43 O9 33(10) . .
O10 N4 N43 O9 -124.2(14) . .
O103 N4 N43 O9 -121.1(18) . .
C30 N4 N43 O9 117.5(17) . .
O101 N4 N43 O9 -113(4) . .
O91 N4 N43 O9 9(2) . .
O93 N4 N43 O9 2.0(18) . .
C301 N4 N43 O9 122.3(17) . .
N41 N4 N43 C301 -89(10) . .
O10 N4 N43 C301 113.6(16) . .
O9 N4 N43 C301 -122.3(17) . .
O103 N4 N43 C301 117(2) . .
C30 N4 N43 C301 -4.8(19) . .
O101 N4 N43 C301 125(3) . .
O91 N4 N43 C301 -113(2) . .
O93 N4 N43 C301 -120(2) . .
N41 N4 N43 O10 157(10) . .
O9 N4 N43 O10 124.2(14) . .
O103 N4 N43 O10 3.0(17) . .
C30 N4 N43 O10 -118(2) . .
O101 N4 N43 O10 11(3) . .
O91 N4 N43 O10 133(2) . .
O93 N4 N43 O10 126(2) . .
C301 N4 N43 O10 -113.6(16) . .
N41 N4 N43 O102 170(9) . .
O10 N4 N43 O102 14(3) . .
O9 N4 N43 O102 138(3) . .
O103 N4 N43 O102 17(2) . .
C30 N4 N43 O102 -105(2) . .
O101 N4 N43 O102 25(5) . .
O91 N4 N43 O102 147(2) . .
O93 N4 N43 O102 140(3) . .
C301 N4 N43 O102 -100(3) . .
N41 N4 N43 O92 24(13) . .
O10 N4 N43 O92 -133(4) . .
O9 N4 N43 O92 -9(4) . .
O103 N4 N43 O92 -130(4) . .
C30 N4 N43 O92 108(4) . .
O101 N4 N43 O92 -122(5) . .
O91 N4 N43 O92 0(5) . .
O93 N4 N43 O92 -7(3) . .
C301 N4 N43 O92 113(5) . .
O10 N4 N43 N41 -157(10) . .
O9 N4 N43 N41 -33(10) . .
O103 N4 N43 N41 -154(10) . .
C30 N4 N43 N41 85(10) . .
O101 N4 N43 N41 -146(12) . .
O91 N4 N43 N41 -24(8) . .
O93 N4 N43 N41 -31(10) . .
C301 N4 N43 N41 89(10) . .
N41 N4 N43 C30 -85(10) . .
O10 N4 N43 C30 118(2) . .
O9 N4 N43 C30 -117.5(17) . .
O103 N4 N43 C30 121.4(18) . .
O101 N4 N43 C30 130(4) . .
O91 N4 N43 C30 -108(2) . .
O93 N4 N43 C30 -115.5(17) . .
C301 N4 N43 C30 4.8(19) . .
O102 N42 N43 N4 -75(13) . .
O92 N42 N43 N4 158(12) . .
O93 N42 N43 N4 159(13) . .
C301 N42 N43 N4 38(12) . .
O103 N42 N43 N4 -77(13) . .
O91 N42 N43 N4 -67(13) 2_657 .
N41 N42 N43 N4 -153(10) 2_657 .
O102 N42 N43 O103 2.0(17) . .
O92 N42 N43 O103 -124(2) . .
O93 N42 N43 O103 -123.7(13) . .
C301 N42 N43 O103 115.6(16) . .
O91 N42 N43 O103 10(4) 2_657 .
N41 N42 N43 O103 -76(5) 2_657 .
O102 N42 N43 O93 125.7(18) . .
O92 N42 N43 O93 -0.6(16) . .
C301 N42 N43 O93 -120.6(15) . .
O103 N42 N43 O93 123.7(13) . .
O91 N42 N43 O93 134(4) 2_657 .
N41 N42 N43 O93 48(5) 2_657 .
O102 N42 N43 O9 129(3) . .
O92 N42 N43 O9 3(3) . .
O93 N42 N43 O9 4(3) . .
C301 N42 N43 O9 -117(3) . .
O103 N42 N43 O9 127(3) . .
O91 N42 N43 O9 137(4) 2_657 .
N41 N42 N43 O9 52(6) 2_657 .
O102 N42 N43 C301 -113.7(16) . .
O92 N42 N43 C301 120.1(16) . .
O93 N42 N43 C301 120.6(15) . .
O103 N42 N43 C301 -115.6(16) . .
O91 N42 N43 C301 -106(4) 2_657 .
N41 N42 N43 C301 169(5) 2_657 .
O102 N42 N43 O10 -10(3) . .
O92 N42 N43 O10 -136(2) . .
O93 N42 N43 O10 -136(2) . .
C301 N42 N43 O10 104(2) . .
O103 N42 N43 O10 -12(2) . .
O91 N42 N43 O10 -2(5) 2_657 .
N41 N42 N43 O10 -88(5) 2_657 .
O92 N42 N43 O102 -126.3(16) . .
O93 N42 N43 O102 -125.7(18) . .
C301 N42 N43 O102 113.7(16) . .
O103 N42 N43 O102 -2.0(17) . .
O91 N42 N43 O102 8(3) 2_657 .
N41 N42 N43 O102 -78(5) 2_657 .
O102 N42 N43 O92 126.3(16) . .
O93 N42 N43 O92 0.6(16) . .
C301 N42 N43 O92 -120.1(16) . .
O103 N42 N43 O92 124(2) . .
O91 N42 N43 O92 134(4) 2_657 .
N41 N42 N43 O92 48(4) 2_657 .
O102 N42 N43 N41 -109(12) . .
O92 N42 N43 N41 124(12) . .
O93 N42 N43 N41 125(12) . .
C301 N42 N43 N41 4(12) . .
O103 N42 N43 N41 -111(13) . .
O91 N42 N43 N41 -102(12) 2_657 .
N41 N42 N43 N41 173(8) 2_657 .
O102 N42 N43 C30 -112.2(17) . .
O92 N42 N43 C30 121.5(16) . .
O93 N42 N43 C30 122(2) . .
C301 N42 N43 C30 1.4(16) . .
O103 N42 N43 C30 -114(2) . .
O91 N42 N43 C30 -104(3) 2_657 .
N41 N42 N43 C30 170(4) 2_657 .
O91 O9 N43 N4 -16(4) . .
O93 O9 N43 N4 -178(2) . .
N41 O9 N43 N4 -5.3(18) . .
O91 O9 N43 N42 157(3) . .
O93 O9 N43 N42 -5(3) . .
N4 O9 N43 N42 173(4) . .
N41 O9 N43 N42 168(3) . .
O91 O9 N43 O103 -80(4) . .
O93 O9 N43 O103 118(2) . .
N4 O9 N43 O103 -64(3) . .
N41 O9 N43 O103 -69(3) . .
O91 O9 N43 O93 161(4) . .
N4 O9 N43 O93 178(2) . .
N41 O9 N43 O93 172.4(19) . .
O91 O9 N43 C301 61(4) . .
O93 O9 N43 C301 -101(3) . .
N4 O9 N43 C301 77(3) . .
N41 O9 N43 C301 72(2) . .
O91 O9 N43 O10 -55(3) . .
O93 O9 N43 O10 144.1(19) . .
N4 O9 N43 O10 -38.2(14) . .
N41 O9 N43 O10 -43.5(18) . .
O91 O9 N43 O102 -135(4) . .
O93 O9 N43 O102 63(4) . .
N4 O9 N43 O102 -119(5) . .
N41 O9 N43 O102 -124(4) . .
O91 O9 N43 O92 159(3) . .
O93 O9 N43 O92 -2.4(18) . .
N4 O9 N43 O92 175(2) . .
N41 O9 N43 O92 170.1(14) . .
O91 O9 N43 N41 -11(2) . .
O93 O9 N43 N41 -172.4(19) . .
N4 O9 N43 N41 5.3(18) . .
O91 O9 N43 C30 32(3) . .
O93 O9 N43 C30 -129.3(18) . .
N4 O9 N43 C30 48.4(15) . .
N41 O9 N43 C30 43.1(15) . .
O103 O10 N43 N4 -174(3) . .
O101 O10 N43 N4 -11(3) . .
N41 O10 N43 N4 -3.8(18) . .
O103 O10 N43 N42 24(4) . .
O101 O10 N43 N42 -173(3) . .
N4 O10 N43 N42 -162(3) . .
N41 O10 N43 N42 -166(2) . .
O101 O10 N43 O103 163(5) . .
N4 O10 N43 O103 174(3) . .
N41 O10 N43 O103 170(3) . .
O103 O10 N43 O93 -87(4) . .
O101 O10 N43 O93 76(5) . .
N4 O10 N43 O93 87(5) . .
N41 O10 N43 O93 83(4) . .
O103 O10 N43 O9 -127(3) . .
O101 O10 N43 O9 36(3) . .
N4 O10 N43 O9 46.9(19) . .
N41 O10 N43 O9 43(2) . .
O103 O10 N43 C301 109(4) . .
O101 O10 N43 C301 -87(3) . .
N4 O10 N43 C301 -77(3) . .
N41 O10 N43 C301 -80(2) . .
O103 O10 N43 O102 16(3) . .
O101 O10 N43 O102 180(2) . .
N4 O10 N43 O102 -169(2) . .
N41 O10 N43 O102 -173.3(14) . .
O103 O10 N43 O92 -36(5) . .
O101 O10 N43 O92 127(5) . .
N4 O10 N43 O92 138(6) . .
N41 O10 N43 O92 134(5) . .
O103 O10 N43 N41 -170(3) . .
O101 O10 N43 N41 -6.9(19) . .
N4 O10 N43 N41 3.8(18) . .
O103 O10 N43 C30 138(3) . .
O101 O10 N43 C30 -59(3) . .
N4 O10 N43 C30 -47.8(18) . .
N41 O10 N43 C30 -51.6(14) . .
N42 O102 N43 N4 162(3) . .
O103 O102 N43 N4 -21(3) . .
O91 O102 N43 N4 156(3) 2_657 .
O103 O102 N43 N42 178(2) . .
O91 O102 N43 N42 -6(2) 2_657 .
N42 O102 N43 O103 -178(2) . .
O91 O102 N43 O103 176(3) 2_657 .
N42 O102 N43 O93 -56(3) . .
O103 O102 N43 O93 122(2) . .
O91 O102 N43 O93 -62(3) 2_657 .
N42 O102 N43 O9 -104(5) . .
O103 O102 N43 O9 74(4) . .
O91 O102 N43 O9 -110(4) 2_657 .
N42 O102 N43 C301 62.7(19) . .
O103 O102 N43 C301 -120(2) . .
O91 O102 N43 C301 57(3) 2_657 .
N42 O102 N43 O10 172(2) . .
O103 O102 N43 O10 -10.4(18) . .
O91 O102 N43 O10 166(2) 2_657 .
N42 O102 N43 O92 -34.7(15) . .
O103 O102 N43 O92 142.8(19) . .
O91 O102 N43 O92 -41(2) 2_657 .
N42 O102 N43 N41 164(3) . .
O103 O102 N43 N41 -19(2) . .
O91 O102 N43 N41 157.7(17) 2_657 .
N42 O102 N43 C30 91(2) . .
O103 O102 N43 C30 -91(2) . .
O91 O102 N43 C30 85(3) 2_657 .
O93 O92 N43 N4 11(5) . .
N42 O92 N43 N4 -170(5) . .
O101 O92 N43 N4 -147(4) 2_657 .
N41 O92 N43 N4 168(4) 2_657 .
O93 O92 N43 N42 -179(3) . .
O101 O92 N43 N42 22(3) 2_657 .
N41 O92 N43 N42 -23(2) 2_657 .
O93 O92 N43 O103 -109(3) . .
N42 O92 N43 O103 70(4) . .
O101 O92 N43 O103 92(4) 2_657 .
N41 O92 N43 O103 47(4) 2_657 .
N42 O92 N43 O93 179(3) . .
O101 O92 N43 O93 -159(4) 2_657 .
N41 O92 N43 O93 156(3) 2_657 .
O93 O92 N43 O9 3(3) . .
N42 O92 N43 O9 -178(2) . .
O101 O92 N43 O9 -155(2) 2_657 .
N41 O92 N43 O9 159.6(19) 2_657 .
O93 O92 N43 C301 123(3) . .
N42 O92 N43 C301 -57.6(19) . .
O101 O92 N43 C301 -35(3) 2_657 .
N41 O92 N43 C301 -80.4(19) 2_657 .
O93 O92 N43 O10 -89(5) . .
N42 O92 N43 O10 90(5) . .
O101 O92 N43 O10 112(5) 2_657 .
N41 O92 N43 O10 67(6) 2_657 .
O93 O92 N43 O102 -143(2) . .
N42 O92 N43 O102 36.1(16) . .
O101 O92 N43 O102 58(3) 2_657 .
N41 O92 N43 O102 13.3(19) 2_657 .
O93 O92 N43 N41 17(4) . .
N42 O92 N43 N41 -164(3) . .
O101 O92 N43 N41 -142(2) 2_657 .
N41 O92 N43 N41 172.8(15) 2_657 .
O93 O92 N43 C30 98(4) . .
N42 O92 N43 C30 -83(3) . .
O101 O92 N43 C30 -61(4) 2_657 .
N41 O92 N43 C30 -106(2) 2_657 .
O101 N41 N43 N4 26(10) . .
O91 N41 N43 N4 152(10) . .
O9 N41 N43 N4 144(11) . .
O10 N41 N43 N4 21(9) . .
C30 N41 N43 N4 -90(10) . .
O92 N41 N43 N4 18(10) 2_647 .
N42 N41 N43 N4 113(10) 2_647 .
N4 N41 N43 N42 87(15) . .
O101 N41 N43 N42 113(12) . .
O91 N41 N43 N42 -121(12) . .
O9 N41 N43 N42 -129(13) . .
O10 N41 N43 N42 108(12) . .
C30 N41 N43 N42 -3(12) . .
O92 N41 N43 N42 105(11) 2_647 .
N42 N41 N43 N42 -160(10) 2_647 .
N4 N41 N43 O103 -26(10) . .
O101 N41 N43 O103 0.8(16) . .
O91 N41 N43 O103 126.2(17) . .
O9 N41 N43 O103 119(2) . .
O10 N41 N43 O103 -4.9(16) . .
C30 N41 N43 O103 -115.7(16) . .
O92 N41 N43 O103 -7(4) 2_647 .
N42 N41 N43 O103 88(3) 2_647 .
N4 N41 N43 O93 -151(10) . .
O101 N41 N43 O93 -124.4(18) . .
O91 N41 N43 O93 1.0(16) . .
O9 N41 N43 O93 -6.4(16) . .
O10 N41 N43 O93 -130(2) . .
C30 N41 N43 O93 119.2(16) . .
O92 N41 N43 O93 -132(4) 2_647 .
N42 N41 N43 O93 -38(4) 2_647 .
N4 N41 N43 O9 -144(11) . .
O101 N41 N43 O9 -118(2) . .
O91 N41 N43 O9 7.4(17) . .
O10 N41 N43 O9 -124(2) . .
C30 N41 N43 O9 125.5(18) . .
O92 N41 N43 O9 -126(4) 2_647 .
N42 N41 N43 O9 -31(3) 2_647 .
N4 N41 N43 C301 91(10) . .
O101 N41 N43 C301 117.4(15) . .
O91 N41 N43 C301 -117.2(16) . .
O9 N41 N43 C301 -125(2) . .
O10 N41 N43 C301 111.7(17) . .
C30 N41 N43 C301 1.0(14) . .
O92 N41 N43 C301 109(3) 2_647 .
N42 N41 N43 C301 -156(3) 2_647 .
N4 N41 N43 O10 -21(9) . .
O101 N41 N43 O10 5.7(16) . .
O91 N41 N43 O10 131.1(19) . .
O9 N41 N43 O10 124(2) . .
C30 N41 N43 O10 -110.7(16) . .
O92 N41 N43 O10 -2(4) 2_647 .
N42 N41 N43 O10 92(3) 2_647 .
N4 N41 N43 O102 -11(10) . .
O101 N41 N43 O102 16(3) . .
O91 N41 N43 O102 141(2) . .
O9 N41 N43 O102 134(3) . .
O10 N41 N43 O102 10(2) . .
C30 N41 N43 O102 -101(2) . .
O92 N41 N43 O102 7(5) 2_647 .
N42 N41 N43 O102 102(4) 2_647 .
N4 N41 N43 O92 -161(11) . .
O101 N41 N43 O92 -134(3) . .
O91 N41 N43 O92 -9(3) . .
O9 N41 N43 O92 -16(2) . .
O10 N41 N43 O92 -140(3) . .
C30 N41 N43 O92 109(3) . .
O92 N41 N43 O92 -142(3) 2_647 .
N42 N41 N43 O92 -47(4) 2_647 .
N4 N41 N43 C30 90(10) . .
O101 N41 N43 C30 116.5(16) . .
O91 N41 N43 C30 -118.2(16) . .
O9 N41 N43 C30 -125.5(18) . .
O10 N41 N43 C30 110.7(16) . .
O92 N41 N43 C30 108(4) 2_647 .
N42 N41 N43 C30 -157(3) 2_647 .
N42 O92 O93 N43 -0.6(16) . .
O101 O92 O93 N43 90(10) 2_657 .
N41 O92 O93 N43 -45(6) 2_657 .
O101 O92 O93 N42 91(10) 2_657 .
N41 O92 O93 N42 -44(4) 2_657 .
N43 O92 O93 N42 0.6(17) . .
N42 O92 O93 N4 -4(3) . .
O101 O92 O93 N4 86(10) 2_657 .
N41 O92 O93 N4 -49(6) 2_657 .
N43 O92 O93 N4 -3.8(18) . .
O91 O9 O93 N43 -124(11) . .
N4 O9 O93 N43 -1.6(14) . .
N41 O9 O93 N43 -11(3) . .
O91 O9 O93 N42 -122(10) . .
N4 O9 O93 N42 1(2) . .
N43 O9 O93 N42 3(2) . .
N41 O9 O93 N42 -8(4) . .
O91 O9 O93 N4 -123(11) . .
N43 O9 O93 N4 1.6(14) . .
N41 O9 O93 N4 -9(2) . .
N4 N43 O93 O92 -174(3) . .
N42 N43 O93 O92 0.7(19) . .
O103 N43 O93 O92 93(5) . .
O9 N43 O93 O92 -176(3) . .
C301 N43 O93 O92 -66(4) . .
O10 N43 O93 O92 131(4) . .
O102 N43 O93 O92 38(3) . .
N41 N43 O93 O92 -169(2) . .
C30 N43 O93 O92 -108(4) . .
N4 N43 O93 O9 2.2(19) . .
N42 N43 O93 O9 177(3) . .
O103 N43 O93 O9 -91(4) . .
C301 N43 O93 O9 110(3) . .
O10 N43 O93 O9 -53(4) . .
O102 N43 O93 O9 -147(2) . .
O92 N43 O93 O9 176(3) . .
N41 N43 O93 O9 6.5(17) . .
C30 N43 O93 O9 68(3) . .
N4 N43 O93 N42 -174(3) . .
O103 N43 O93 N42 92(5) . .
O9 N43 O93 N42 -177(3) . .
C301 N43 O93 N42 -67(3) . .
O10 N43 O93 N42 130(4) . .
O102 N43 O93 N42 37.0(18) . .
O92 N43 O93 N42 -0.7(19) . .
N41 N43 O93 N42 -170(2) . .
C30 N43 O93 N42 -108(3) . .
N42 N43 O93 N4 174(3) . .
O103 N43 O93 N4 -94(5) . .
O9 N43 O93 N4 -2.2(19) . .
C301 N43 O93 N4 107(4) . .
O10 N43 O93 N4 -55(4) . .
O102 N43 O93 N4 -149(3) . .
O92 N43 O93 N4 174(3) . .
N41 N43 O93 N4 4.3(17) . .
C30 N43 O93 N4 66(3) . .
N43 N42 O93 O92 -179(2) . .
O102 N42 O93 O92 108(3) . .
C301 N42 O93 O92 -126(2) . .
O103 N42 O93 O92 145(2) . .
O91 N42 O93 O92 38(4) 2_657 .
N41 N42 O93 O92 21(2) 2_657 .
N43 N42 O93 O9 -4(3) . .
O102 N42 O93 O9 -77(4) . .
O92 N42 O93 O9 176(3) . .
C301 N42 O93 O9 50(3) . .
O103 N42 O93 O9 -39(2) . .
O91 N42 O93 O9 -146(3) 2_657 .
N41 N42 O93 O9 -163(2) 2_657 .
O102 N42 O93 N43 -73(4) . .
O92 N42 O93 N43 179(2) . .
C301 N42 O93 N43 53.4(15) . .
O103 N42 O93 N43 -35.5(14) . .
O91 N42 O93 N43 -143(4) 2_657 .
N41 N42 O93 N43 -160(2) 2_657 .
N43 N42 O93 N4 -2.7(15) . .
O102 N42 O93 N4 -76(3) . .
O92 N42 O93 N4 176(2) . .
C301 N42 O93 N4 50.7(16) . .
O103 N42 O93 N4 -38.3(14) . .
O91 N42 O93 N4 -145(3) 2_657 .
N41 N42 O93 N4 -162.7(15) 2_657 .
N41 N4 O93 O92 -161(3) . .
N43 N4 O93 O92 8(4) . .
O10 N4 O93 O92 72(4) . .
O9 N4 O93 O92 -175(4) . .
O103 N4 O93 O92 55(3) . .
C30 N4 O93 O92 -62(4) . .
O101 N4 O93 O92 124(4) . .
O91 N4 O93 O92 -165(3) . .
C301 N4 O93 O92 -39(3) . .
N41 N4 O93 O9 14(3) . .
N43 N4 O93 O9 -177(3) . .
O10 N4 O93 O9 -113(3) . .
O103 N4 O93 O9 -130(2) . .
C30 N4 O93 O9 113(3) . .
O101 N4 O93 O9 -61(4) . .
O91 N4 O93 O9 10(2) . .
C301 N4 O93 O9 136(2) . .
N41 N4 O93 N43 -169(4) . .
O10 N4 O93 N43 64(3) . .
O9 N4 O93 N43 177(3) . .
O103 N4 O93 N43 47(2) . .
C30 N4 O93 N43 -70(3) . .
O101 N4 O93 N43 116(5) . .
O91 N4 O93 N43 -173(3) . .
C301 N4 O93 N43 -47(2) . .
N41 N4 O93 N42 -165(3) . .
N43 N4 O93 N42 4(2) . .
O10 N4 O93 N42 68(3) . .
O9 N4 O93 N42 -179(2) . .
O103 N4 O93 N42 50.9(19) . .
C30 N4 O93 N42 -66(2) . .
O101 N4 O93 N42 120(4) . .
O91 N4 O93 N42 -169.2(15) . .
C301 N4 O93 N42 -43.1(14) . .
O101 O10 O103 N43 -45(12) . .
N4 O10 O103 N43 -3.4(19) . .
N41 O10 O103 N43 -10(3) . .
O101 O10 O103 O102 -144(8) . .
N4 O10 O103 O102 -103(9) . .
N41 O10 O103 O102 -109(8) . .
N43 O10 O103 O102 -99(10) . .
O101 O10 O103 N4 -42(10) . .
N41 O10 O103 N4 -6(2) . .
N43 O10 O103 N4 3(2) . .
O101 O10 O103 N42 -62(13) . .
N4 O10 O103 N42 -20(4) . .
N41 O10 O103 N42 -26(5) . .
N43 O10 O103 N42 -17(3) . .
N4 N43 O103 O10 4(3) . .
N42 N43 O103 O10 -161(3) . .
O93 N43 O103 O10 117(4) . .
O9 N43 O103 O10 58(3) . .
C301 N43 O103 O10 -84(4) . .
O102 N43 O103 O10 -159(3) . .
O92 N43 O103 O10 158(3) . .
N41 N43 O103 O10 8(3) . .
C30 N43 O103 O10 -45(4) . .
N4 N43 O103 O102 164(2) . .
N42 N43 O103 O102 -1.8(15) . .
O93 N43 O103 O102 -83(4) . .
O9 N43 O103 O102 -142(3) . .
C301 N43 O103 O102 75(3) . .
O10 N43 O103 O102 159(3) . .
O92 N43 O103 O102 -43(3) . .
N41 N43 O103 O102 167.4(17) . .
C30 N43 O103 O102 115(2) . .
N42 N43 O103 N4 -166(3) . .
O93 N43 O103 N4 113(5) . .
O9 N43 O103 N4 54(2) . .
C301 N43 O103 N4 -88(3) . .
O10 N43 O103 N4 -4(3) . .
O102 N43 O103 N4 -164(2) . .
O92 N43 O103 N4 154(3) . .
N41 N43 O103 N4 3.5(15) . .
C30 N43 O103 N4 -49(2) . .
N4 N43 O103 N42 166(3) . .
O93 N43 O103 N42 -81(4) . .
O9 N43 O103 N42 -140(3) . .
C301 N43 O103 N42 77(3) . .
O10 N43 O103 N42 161(3) . .
O102 N43 O103 N42 1.8(15) . .
O92 N43 O103 N42 -41(2) . .
N41 N43 O103 N42 169(2) . .
C30 N43 O103 N42 116(3) . .
N42 O102 O103 O10 104(9) . .
O91 O102 O103 O10 88(13) 2_657 .
O53W O102 O103 O10 -83(10) . .
N43 O102 O103 O10 103(10) . .
N42 O102 O103 N43 1.5(13) . .
O91 O102 O103 N43 -15(10) 2_657 .
O53W O102 O103 N43 174(2) . .
N42 O102 O103 N4 14(2) . .
O91 O102 O103 N4 -2(11) 2_657 .
O53W O102 O103 N4 -173(2) . .
N43 O102 O103 N4 12.5(19) . .
O91 O102 O103 N42 -16(9) 2_657 .
O53W O102 O103 N42 173(3) . .
N43 O102 O103 N42 -1.5(13) . .
N41 N4 O103 O10 15(5) . .
N43 N4 O103 O10 -175(3) . .
O9 N4 O103 O10 125(3) . .
C30 N4 O103 O10 -101(3) . .
O101 N4 O103 O10 10(3) . .
O91 N4 O103 O10 88(4) . .
O93 N4 O103 O10 154(3) . .
C301 N4 O103 O10 -126(3) . .
N41 N4 O103 N43 -170(4) . .
O10 N4 O103 N43 175(3) . .
O9 N4 O103 N43 -60(3) . .
C30 N4 O103 N43 74(3) . .
O101 N4 O103 N43 -175(2) . .
O91 N4 O103 N43 -97(4) . .
O93 N4 O103 N43 -30.6(16) . .
C301 N4 O103 N43 48.5(18) . .
N41 N4 O103 O102 171(3) . .
N43 N4 O103 O102 -19(3) . .
O10 N4 O103 O102 156(4) . .
O9 N4 O103 O102 -79(3) . .
C30 N4 O103 O102 55(3) . .
O101 N4 O103 O102 166(2) . .
O91 N4 O103 O102 -116(4) . .
O93 N4 O103 O102 -49(2) . .
C301 N4 O103 O102 30(2) . .
N41 N4 O103 N42 -179(3) . .
N43 N4 O103 N42 -8.9(18) . .
O10 N4 O103 N42 166(3) . .
O9 N4 O103 N42 -69(3) . .
C30 N4 O103 N42 65(3) . .
O101 N4 O103 N42 176.2(14) . .
O91 N4 O103 N42 -106(4) . .
O93 N4 O103 N42 -39.5(15) . .
C301 N4 O103 N42 39.7(13) . .
N43 N42 O103 O10 27(5) . .
O102 N42 O103 O10 -150(5) . .
O92 N42 O103 O10 98(5) . .
O93 N42 O103 O10 71(4) . .
C301 N42 O103 O10 -29(5) . .
O91 N42 O103 O10 -147(4) 2_657 .
N41 N42 O103 O10 176(4) 2_657 .
O102 N42 O103 N43 -178(2) . .
O92 N42 O103 N43 71(3) . .
O93 N42 O103 N43 43.5(15) . .
C301 N42 O103 N43 -56.1(17) . .
O91 N42 O103 N43 -175(2) 2_657 .
N41 N42 O103 N43 148(3) 2_657 .
N43 N42 O103 O102 178(2) . .
O92 N42 O103 O102 -112(2) . .
O93 N42 O103 O102 -139.0(19) . .
C301 N42 O103 O102 121(2) . .
O91 N42 O103 O102 2.8(17) 2_657 .
N41 N42 O103 O102 -34(2) 2_657 .
N43 N42 O103 N4 9.7(18) . .
O102 N42 O103 N4 -168(2) . .
O92 N42 O103 N4 80(3) . .
O93 N42 O103 N4 53.1(18) . .
C301 N42 O103 N4 -46.4(17) . .
O91 N42 O103 N4 -165.0(16) 2_657 .
N41 N42 O103 N4 158(2) 2_657 .
C32 C33 C28 C29 -7(3) . .
C281 C33 C28 C29 -130(9) . .
C32 C33 C28 C27 169.6(13) . .
C281 C33 C28 C27 46(7) . .
O8 C27 C28 C33 -142.7(16) . .
N3 C27 C28 C33 44(2) . .
C281 C27 C28 C33 -74(9) . .
O8 C27 C28 C29 34(2) . .
N3 C27 C28 C29 -138.8(17) . .
C281 C27 C28 C29 102(10) . .
C33 C28 C29 C30 2(4) . .
C27 C28 C29 C30 -174.2(18) . .
C28 C29 C30 C31 -7(3) . .
C28 C29 C30 N4 167(3) . .
C28 C29 C30 N41 -160(2) . .
C28 C29 C30 N43 135(2) . .
N41 N4 C30 C31 -99(3) . .
N43 N4 C30 C31 98(3) . .
O10 N4 C30 C31 -1(5) . .
O9 N4 C30 C31 172(3) . .
O103 N4 C30 C31 42(4) . .
O101 N4 C30 C31 -52(4) . .
O91 N4 C30 C31 -145(2) . .
O93 N4 C30 C31 132(2) . .
C301 N4 C30 C31 91(3) . .
N41 N4 C30 C29 87(3) . .
N43 N4 C30 C29 -76(3) . .
O10 N4 C30 C29 -175(3) . .
O9 N4 C30 C29 -2(5) . .
O103 N4 C30 C29 -133(3) . .
O101 N4 C30 C29 134(2) . .
O91 N4 C30 C29 41(3) . .
O93 N4 C30 C29 -42(3) . .
C301 N4 C30 C29 -83(3) . .
N43 N4 C30 N41 -163(4) . .
O10 N4 C30 N41 98(4) . .
O9 N4 C30 N41 -89(4) . .
O103 N4 C30 N41 141(4) . .
O101 N4 C30 N41 48(2) . .
O91 N4 C30 N41 -46(2) . .
O93 N4 C30 N41 -129(3) . .
C301 N4 C30 N41 -170(3) . .
N41 N4 C30 N43 163(4) . .
O10 N4 C30 N43 -98(4) . .
O9 N4 C30 N43 74(4) . .
O103 N4 C30 N43 -56(3) . .
O101 N4 C30 N43 -149(4) . .
O91 N4 C30 N43 118(3) . .
O93 N4 C30 N43 35(2) . .
C301 N4 C30 N43 -7(3) . .
N4 N41 C30 C31 99(3) . .
O101 N41 C30 C31 21(4) . .
O91 N41 C30 C31 -175(3) . .
O9 N41 C30 C31 145(2) . .
O10 N41 C30 C31 57(2) . .
O92 N41 C30 C31 -43(3) 2_647 .
N43 N41 C30 C31 108(2) . .
N42 N41 C30 C31 -91(3) 2_647 .
N4 N41 C30 C29 -107(3) . .
O101 N41 C30 C29 175(3) . .
O91 N41 C30 C29 -21(4) . .
O9 N41 C30 C29 -61(2) . .
O10 N41 C30 C29 -149(2) . .
O92 N41 C30 C29 111(2) 2_647 .
N43 N41 C30 C29 -98(2) . .
N42 N41 C30 C29 63(3) 2_647 .
O101 N41 C30 N4 -77(4) . .
O91 N41 C30 N4 87(3) . .
O9 N41 C30 N4 46(2) . .
O10 N41 C30 N4 -42(2) . .
O92 N41 C30 N4 -142(3) 2_647 .
N43 N41 C30 N4 10(2) . .
N42 N41 C30 N4 171(4) 2_647 .
N4 N41 C30 N43 -10(2) . .
O101 N41 C30 N43 -87(3) . .
O91 N41 C30 N43 77(3) . .
O9 N41 C30 N43 36.5(16) . .
O10 N41 C30 N43 -51.5(15) . .
O92 N41 C30 N43 -152(2) 2_647 .
N42 N41 C30 N43 161(3) 2_647 .
N4 N43 C30 C31 -100(3) . .
N42 N43 C30 C31 70(3) . .
O103 N43 C30 C31 -38(4) . .
O93 N43 C30 C31 160(3) . .
O9 N43 C30 C31 -152(2) . .
C301 N43 C30 C31 72(2) . .
O10 N43 C30 C31 -59(3) . .
O102 N43 C30 C31 19(3) . .
O92 N43 C30 C31 117(3) . .
N41 N43 C30 C31 -110(2) . .
N4 N43 C30 C29 116(3) . .
N42 N43 C30 C29 -74(3) . .
O103 N43 C30 C29 178(3) . .
O93 N43 C30 C29 16(4) . .
O9 N43 C30 C29 64(2) . .
C301 N43 C30 C29 -72(2) . .
O10 N43 C30 C29 157(2) . .
O102 N43 C30 C29 -125(2) . .
O92 N43 C30 C29 -27(4) . .
N41 N43 C30 C29 106.3(18) . .
N42 N43 C30 N4 170(4) . .
O103 N43 C30 N4 62(3) . .
O93 N43 C30 N4 -100(4) . .
O9 N43 C30 N4 -52(2) . .
C301 N43 C30 N4 172(3) . .
O10 N43 C30 N4 41(2) . .
O102 N43 C30 N4 120(3) . .
O92 N43 C30 N4 -143(4) . .
N41 N43 C30 N4 -10(2) . .
N4 N43 C30 N41 10(2) . .
N42 N43 C30 N41 179(3) . .
O103 N43 C30 N41 72(3) . .
O93 N43 C30 N41 -91(4) . .
O9 N43 C30 N41 -42.1(18) . .
C301 N43 C30 N41 -178(2) . .
O10 N43 C30 N41 50.7(16) . .
O102 N43 C30 N41 129(2) . .
O92 N43 C30 N41 -133(3) . .
C29 C30 C31 C32 16(3) . .
N4 C30 C31 C32 -158(3) . .
N41 C30 C31 C32 167(2) . .
N43 C30 C31 C32 -122(2) . .
C33 C32 C31 C30 -21(3) . .
C311 C32 C31 C30 78(3) . .
N5 C32 C31 C30 -177.3(16) . .
O8 C27 C281 C291 24(3) . .
N3 C27 C281 C291 -162.2(16) . .
C28 C27 C281 C291 -95(10) . .
O8 C27 C281 C33 -163.2(16) . .
N3 C27 C281 C33 10(3) . .
C28 C27 C281 C33 77(9) . .
C28 C33 C281 C291 66(7) . .
C32 C33 C281 C291 1(3) . .
C28 C33 C281 C27 -107(8) . .
C32 C33 C281 C27 -171.5(16) . .
C27 C281 C291 C301 177.7(18) . .
C33 C281 C291 C301 4(3) . .
C281 C291 C301 C311 -6(4) . .
C281 C291 C301 N43 -163(2) . .
C281 C291 C301 N42 155(2) . .
C281 C291 C301 N4 -130(2) . .
N4 N43 C301 C311 -66(3) . .
N42 N43 C301 C311 105(3) . .
O103 N43 C301 C311 14(5) . .
O93 N43 C301 C311 174(3) . .
O9 N43 C301 C311 -125(3) . .
O10 N43 C301 C311 -19(4) . .
O102 N43 C301 C311 64(3) . .
O92 N43 C301 C311 142(2) . .
N41 N43 C301 C311 -74(2) . .
C30 N43 C301 C311 -73(2) . .
N4 N43 C301 C291 93(3) . .
N42 N43 C301 C291 -96(3) . .
O103 N43 C301 C291 172(3) . .
O93 N43 C301 C291 -27(4) . .
O9 N43 C301 C291 33(4) . .
O10 N43 C301 C291 139(2) . .
O102 N43 C301 C291 -137.2(18) . .
O92 N43 C301 C291 -59(3) . .
N41 N43 C301 C291 85(2) . .
C30 N43 C301 C291 86(2) . .
N4 N43 C301 N42 -171(3) . .
O103 N43 C301 N42 -92(4) . .
O93 N43 C301 N42 69(3) . .
O9 N43 C301 N42 129(3) . .
O10 N43 C301 N42 -124(3) . .
O102 N43 C301 N42 -41.1(16) . .
O92 N43 C301 N42 37.1(16) . .
N41 N43 C301 N42 -179(2) . .
C30 N43 C301 N42 -178(3) . .
N42 N43 C301 N4 171(3) . .
O103 N43 C301 N4 79(4) . .
O93 N43 C301 N4 -120(4) . .
O9 N43 C301 N4 -59(3) . .
O10 N43 C301 N4 47(2) . .
O102 N43 C301 N4 130(3) . .
O92 N43 C301 N4 -152(3) . .
N41 N43 C301 N4 -8.1(18) . .
C30 N43 C301 N4 -7(3) . .
N43 N42 C301 C311 -96(3) . .
O102 N42 C301 C311 -10(4) . .
O92 N42 C301 C311 177(3) . .
O93 N42 C301 C311 -142(2) . .
O103 N42 C301 C311 -57(3) . .
O91 N42 C301 C311 49(3) 2_657 .
N41 N42 C301 C311 92(3) 2_657 .
N43 N42 C301 C291 102(2) . .
O102 N42 C301 C291 -172(3) . .
O92 N42 C301 C291 15(4) . .
O93 N42 C301 C291 56(3) . .
O103 N42 C301 C291 140.7(19) . .
O91 N42 C301 C291 -113(2) 2_657 .
N41 N42 C301 C291 -70(3) 2_657 .
O102 N42 C301 N43 86(4) . .
O92 N42 C301 N43 -87(4) . .
O93 N42 C301 N43 -46.0(16) . .
O103 N42 C301 N43 38.9(17) . .
O91 N42 C301 N43 145(3) 2_657 .
N41 N42 C301 N43 -172(3) 2_657 .
N43 N42 C301 N4 -4.7(18) . .
O102 N42 C301 N4 81(3) . .
O92 N42 C301 N4 -92(3) . .
O93 N42 C301 N4 -50.7(18) . .
O103 N42 C301 N4 34.1(14) . .
O91 N42 C301 N4 141(2) 2_657 .
N41 N42 C301 N4 -177(2) 2_657 .
N41 N4 C301 C311 -76(3) . .
N43 N4 C301 C311 123(3) . .
O10 N4 C301 C311 41(3) . .
O9 N4 C301 C311 -178(2) . .
O103 N4 C301 C311 73(2) . .
C30 N4 C301 C311 -65(2) . .
O101 N4 C301 C311 -9(4) . .
O91 N4 C301 C311 -134(3) . .
O93 N4 C301 C311 155.5(18) . .
N41 N4 C301 C291 60(3) . .
N43 N4 C301 C291 -101(3) . .
O10 N4 C301 C291 177(2) . .
O9 N4 C301 C291 -42(3) . .
O103 N4 C301 C291 -151.3(18) . .
C30 N4 C301 C291 71(2) . .
O101 N4 C301 C291 127(3) . .
O91 N4 C301 C291 1(3) . .
O93 N4 C301 C291 -68.8(19) . .
N41 N4 C301 N43 160(4) . .
O10 N4 C301 N43 -83(3) . .
O9 N4 C301 N43 59(3) . .
O103 N4 C301 N43 -50.5(19) . .
C30 N4 C301 N43 172(3) . .
O101 N4 C301 N43 -133(4) . .
O91 N4 C301 N43 102(4) . .
O93 N4 C301 N43 32(2) . .
N41 N4 C301 N42 166(3) . .
N43 N4 C301 N42 6(2) . .
O10 N4 C301 N42 -77(3) . .
O9 N4 C301 N42 65(2) . .
O103 N4 C301 N42 -44.6(17) . .
C30 N4 C301 N42 178(2) . .
O101 N4 C301 N42 -127(4) . .
O91 N4 C301 N42 108(3) . .
O93 N4 C301 N42 38.0(14) . .
C291 C301 C311 C32 2(3) . .
N43 C301 C311 C32 158(2) . .
N42 C301 C311 C32 -158(2) . .
N4 C301 C311 C32 131(2) . .
C31 C32 C311 C301 -99(3) . .
C33 C32 C311 C301 4(3) . .
N5 C32 C311 C301 169.6(15) . .
C27A N3A C25A C26A -56.0(8) . .
C27A N3A C25A C24A -177.6(6) . .
O6A C24A C25A N3A 4.7(9) . .
O5A C24A C25A N3A -174.4(6) . .
O6A C24A C25A C26A -119.6(7) . .
O5A C24A C25A C26A 61.3(8) . .
N3A C25A C26A O7A -54.2(7) . .
C24A C25A C26A O7A 68.6(7) . .
C25A N3A C27A O8A -6.6(10) . .
C25A N3A C27A C28A 168.5(5) . .
O8A C27A C28A C29A 163.0(6) . .
N3A C27A C28A C29A -12.2(9) . .
O8A C27A C28A C33A -13.7(9) . .
N3A C27A C28A C33A 171.0(6) . .
C33A C28A C29A C30A 1.4(9) . .
C27A C28A C29A C30A -175.3(6) . .
C28A C29A C30A C31A -2.5(10) . .
C28A C29A C30A N5A 177.4(6) . .
O12A N5A C30A C31A 174.2(6) . .
O11A N5A C30A C31A -5.2(9) . .
O12A N5A C30A C29A -5.7(9) . .
O11A N5A C30A C29A 175.0(6) . .
C29A C30A C31A C32A 1.8(10) . .
N5A C30A C31A C32A -178.0(6) . .
C30A C31A C32A C33A 0.0(10) . .
C30A C31A C32A N4A 179.4(5) . .
O9A N4A C32A C33A 31.0(9) . .
O10A N4A C32A C33A -145.1(6) . .
O9A N4A C32A C31A -148.5(6) . .
O10A N4A C32A C31A 35.4(9) . .
C31A C32A C33A C28A -1.0(10) . .
N4A C32A C33A C28A 179.6(6) . .
C29A C28A C33A C32A 0.3(9) . .
C27A C28A C33A C32A 177.2(6) . .
N42 O102 O53W O91 -15(3) . 2_657
O103 O102 O53W O91 178(3) . 2_657
