#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/15/1501543.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_1501543
loop_
_publ_author_name
'Gagnon, Eric'
'Maris, Thierry'
'Wuest,James D'
_publ_section_title
;
 Triarylamines Designed to Form Molecular Glasses. Derivatives of
 Tris(p-terphenyl-4-yl)amine with Multiple Contiguous Phenyl Substituents
;
_journal_name_full               'Organic Letters'
_journal_page_first              404
_journal_page_last               407
_journal_paper_doi               10.1021/ol902841c
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C126 H87 N, 13(C4 H8 O)'
_chemical_formula_sum            'C178 H191 N O13'
_chemical_formula_weight         2552.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 95.523(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8098(13)
_cell_length_b                   10.8804(9)
_cell_length_c                   40.022(3)
_cell_measurement_reflns_used    24997
_cell_measurement_temperature    150
_cell_measurement_theta_max      49.49
_cell_measurement_theta_min      2.96
_cell_volume                     7285.9(10)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating A?de'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            111175
_diffrn_reflns_theta_full        55.74
_diffrn_reflns_theta_max         55.74
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.7951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    '?t measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Friedel Pairs merged'
_refine_ls_extinction_method     ?ne
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1627
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     1106
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1381P)²+5.4434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                8139
_reflns_number_total             9307
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           gage42
_cod_original_cell_volume        7286.0(10)
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               1501543
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4023(5) 0.5553(6) 0.7542(2) 0.0458(15) Uani 1 1 d U . .
C2 C 0.4070(5) 0.6777(6) 0.7639(2) 0.0474(16) Uani 1 1 d U . .
H2 H 0.4571 0.7124 0.7718 0.057 Uiso 1 1 calc R . .
C3 C 0.3387(6) 0.7495(6) 0.7620(2) 0.0475(15) Uani 1 1 d U . .
H3 H 0.3425 0.8334 0.7685 0.057 Uiso 1 1 calc R . .
C4 C 0.2647(5) 0.7005(6) 0.7508(2) 0.0411(14) Uani 1 1 d U . .
C5 C 0.2616(5) 0.5802(7) 0.7387(2) 0.0473(16) Uani 1 1 d U . .
H5 H 0.2121 0.5468 0.7294 0.057 Uiso 1 1 calc R . .
C6 C 0.3299(6) 0.5094(6) 0.7401(2) 0.0458(15) Uani 1 1 d U . .
H6 H 0.3272 0.4282 0.7314 0.055 Uiso 1 1 calc R . .
C7 C 0.1894(5) 0.7700(6) 0.7562(2) 0.0419(14) Uani 1 1 d U . .
C8 C 0.1739(5) 0.7905(6) 0.7897(2) 0.0455(15) Uani 1 1 d U . .
C9 C 0.1042(5) 0.8519(6) 0.7968(2) 0.0449(15) Uani 1 1 d U . .
C10 C 0.0512(5) 0.8970(6) 0.7701(2) 0.0446(15) Uani 1 1 d U . .
C11 C 0.0674(5) 0.8795(6) 0.7369(2) 0.0435(15) Uani 1 1 d U . .
C12 C 0.1353(5) 0.8125(6) 0.7300(2) 0.0437(15) Uani 1 1 d U . .
C13 C 0.2302(5) 0.7438(6) 0.8183(2) 0.0444(15) Uani 1 1 d U . .
C14 C 0.2800(7) 0.8229(8) 0.8374(3) 0.073(2) Uani 1 1 d U . .
H14 H 0.2806 0.9078 0.8319 0.087 Uiso 1 1 calc R . .
C15 C 0.3297(7) 0.7782(10) 0.8649(3) 0.081(3) Uani 1 1 d U . .
H15 H 0.3623 0.8338 0.8784 0.097 Uiso 1 1 calc R . .
C16 C 0.3318(6) 0.6579(9) 0.8723(2) 0.070(2) Uani 1 1 d U . .
H16 H 0.3666 0.6287 0.8907 0.084 Uiso 1 1 calc R . .
C17 C 0.2845(6) 0.5783(9) 0.8536(3) 0.072(2) Uani 1 1 d U . .
H17 H 0.2861 0.4933 0.8591 0.086 Uiso 1 1 calc R . .
C18 C 0.2329(6) 0.6198(7) 0.8262(2) 0.0571(18) Uani 1 1 d U . .
H18 H 0.2000 0.5631 0.8132 0.069 Uiso 1 1 calc R . .
C19 C 0.0828(5) 0.8588(7) 0.8320(2) 0.0473(15) Uani 1 1 d U . .
C20 C 0.1137(7) 0.9486(8) 0.8548(2) 0.066(2) Uani 1 1 d U . .
H20 H 0.1478 1.0113 0.8478 0.079 Uiso 1 1 calc R . .
C21 C 0.0941(7) 0.9451(9) 0.8876(3) 0.076(2) Uani 1 1 d U . .
H21 H 0.1174 1.0032 0.9033 0.092 Uiso 1 1 calc R . .
C22 C 0.0419(6) 0.8598(10) 0.8977(3) 0.077(2) Uani 1 1 d U . .
H22 H 0.0281 0.8607 0.9202 0.093 Uiso 1 1 calc R . .
C23 C 0.0096(7) 0.7740(10) 0.8759(3) 0.082(3) Uani 1 1 d U . .
H23 H -0.0270 0.7150 0.8829 0.098 Uiso 1 1 calc R . .
C24 C 0.0309(6) 0.7735(9) 0.8430(2) 0.067(2) Uani 1 1 d U . .
H24 H 0.0089 0.7125 0.8278 0.080 Uiso 1 1 calc R . .
C25 C -0.0235(5) 0.9635(7) 0.7781(2) 0.0475(15) Uani 1 1 d U . .
C26 C -0.0190(6) 1.0803(7) 0.7923(3) 0.0625(19) Uani 1 1 d U . .
H26 H 0.0312 1.1201 0.7966 0.075 Uiso 1 1 calc R . .
C27 C -0.0878(7) 1.1379(9) 0.8002(3) 0.077(2) Uani 1 1 d U . .
H27 H -0.0848 1.2179 0.8097 0.092 Uiso 1 1 calc R . .
C28 C -0.1617(7) 1.0803(10) 0.7943(3) 0.077(2) Uani 1 1 d U . .
H28 H -0.2090 1.1206 0.7997 0.092 Uiso 1 1 calc R . .
C29 C -0.1654(6) 0.9670(10) 0.7810(3) 0.071(2) Uani 1 1 d U . .
H29 H -0.2156 0.9267 0.7773 0.086 Uiso 1 1 calc R . .
C30 C -0.0973(6) 0.9079(8) 0.7724(2) 0.0587(18) Uani 1 1 d U . .
H30 H -0.1015 0.8285 0.7625 0.070 Uiso 1 1 calc R . .
C31 C 0.0133(5) 0.9351(7) 0.7090(2) 0.0489(16) Uani 1 1 d U . .
C32 C 0.0162(6) 1.0576(7) 0.7029(2) 0.0580(18) Uani 1 1 d U . .
H32 H 0.0517 1.1078 0.7168 0.070 Uiso 1 1 calc R . .
C33 C -0.0320(7) 1.1107(9) 0.6766(3) 0.079(2) Uani 1 1 d U . .
H33 H -0.0282 1.1963 0.6723 0.095 Uiso 1 1 calc R . .
C34 C -0.0854(7) 1.0392(10) 0.6566(3) 0.083(3) Uani 1 1 d U . .
H34 H -0.1199 1.0755 0.6391 0.099 Uiso 1 1 calc R . .
C35 C -0.0877(7) 0.9156(10) 0.6623(3) 0.083(3) Uani 1 1 d U . .
H35 H -0.1231 0.8660 0.6482 0.099 Uiso 1 1 calc R . .
C36 C -0.0399(6) 0.8606(8) 0.6883(2) 0.0598(19) Uani 1 1 d U . .
H36 H -0.0428 0.7747 0.6922 0.072 Uiso 1 1 calc R . .
C37 C 0.1488(5) 0.7945(7) 0.6934(2) 0.0455(15) Uani 1 1 d U . .
C38 C 0.1741(6) 0.8912(8) 0.6752(2) 0.0587(18) Uani 1 1 d U . .
H38 H 0.1892 0.9660 0.6863 0.070 Uiso 1 1 calc R . .
C39 C 0.1779(6) 0.8816(9) 0.6409(3) 0.069(2) Uani 1 1 d U . .
H39 H 0.1955 0.9494 0.6286 0.083 Uiso 1 1 calc R . .
C40 C 0.1559(6) 0.7735(10) 0.6246(2) 0.074(2) Uani 1 1 d U . .
H40 H 0.1568 0.7671 0.6009 0.089 Uiso 1 1 calc R . .
C41 C 0.1332(6) 0.6770(9) 0.6425(2) 0.067(2) Uani 1 1 d U . .
H41 H 0.1207 0.6014 0.6314 0.081 Uiso 1 1 calc R . .
C42 C 0.1276(6) 0.6847(7) 0.6772(2) 0.0566(18) Uani 1 1 d U . .
H42 H 0.1096 0.6165 0.6893 0.068 Uiso 1 1 calc R . .
C43 C 0.5090(5) 0.4577(6) 0.7911(2) 0.0444(15) Uani 1 1 d U . .
C44 C 0.4744(5) 0.4976(6) 0.8196(2) 0.0448(15) Uani 1 1 d U . .
H44 H 0.4239 0.5377 0.8171 0.054 Uiso 1 1 calc R . .
C45 C 0.5129(5) 0.4794(6) 0.8515(2) 0.0451(15) Uani 1 1 d U . .
H45 H 0.4884 0.5084 0.8704 0.054 Uiso 1 1 calc R . .
C46 C 0.5857(5) 0.4204(6) 0.8565(2) 0.0417(14) Uani 1 1 d U . .
C47 C 0.6194(5) 0.3782(6) 0.8282(2) 0.0432(15) Uani 1 1 d U . .
H47 H 0.6689 0.3355 0.8310 0.052 Uiso 1 1 calc R . .
C48 C 0.5826(5) 0.3971(7) 0.7963(2) 0.0489(16) Uani 1 1 d U . .
H48 H 0.6077 0.3683 0.7775 0.059 Uiso 1 1 calc R . .
C49 C 0.6260(5) 0.4077(6) 0.8915(2) 0.0401(14) Uani 1 1 d U . .
C50 C 0.7032(5) 0.4591(6) 0.8989(2) 0.0415(14) Uani 1 1 d U . .
C51 C 0.7386(5) 0.4576(6) 0.9325(2) 0.0417(14) Uani 1 1 d U . .
C52 C 0.6972(5) 0.4045(6) 0.9579(2) 0.0413(14) Uani 1 1 d U . .
C53 C 0.6220(5) 0.3547(6) 0.9505(2) 0.0423(14) Uani 1 1 d U . .
C54 C 0.5856(5) 0.3544(6) 0.9169(2) 0.0415(14) Uani 1 1 d U . .
C55 C 0.7467(5) 0.5178(6) 0.8727(2) 0.0454(15) Uani 1 1 d U . .
C56 C 0.7215(6) 0.6278(7) 0.8579(2) 0.0613(19) Uani 1 1 d U . .
H56 H 0.6751 0.6669 0.8646 0.074 Uiso 1 1 calc R . .
C57 C 0.7625(7) 0.6817(9) 0.8336(3) 0.077(2) Uani 1 1 d U . .
H57 H 0.7451 0.7583 0.8241 0.092 Uiso 1 1 calc R . .
C58 C 0.8277(7) 0.6254(10) 0.8231(3) 0.079(2) Uani 1 1 d U . .
H58 H 0.8547 0.6608 0.8057 0.095 Uiso 1 1 calc R . .
C59 C 0.8545(7) 0.5185(10) 0.8376(3) 0.079(2) Uani 1 1 d U . .
H59 H 0.9017 0.4813 0.8309 0.095 Uiso 1 1 calc R . .
C60 C 0.8140(6) 0.4637(8) 0.8618(2) 0.0579(18) Uani 1 1 d U . .
H60 H 0.8325 0.3874 0.8712 0.069 Uiso 1 1 calc R . .
C61 C 0.8192(6) 0.5131(7) 0.9412(2) 0.0465(15) Uani 1 1 d U . .
C62 C 0.8304(6) 0.6389(7) 0.9400(2) 0.0539(17) Uani 1 1 d U . .
H62 H 0.7869 0.6897 0.9317 0.065 Uiso 1 1 calc R . .
C63 C 0.9041(6) 0.6934(9) 0.9505(2) 0.069(2) Uani 1 1 d U . .
H63 H 0.9105 0.7801 0.9500 0.083 Uiso 1 1 calc R . .
C64 C 0.9674(6) 0.6175(10) 0.9618(3) 0.074(2) Uani 1 1 d U . .
H64 H 1.0178 0.6528 0.9691 0.088 Uiso 1 1 calc R . .
C65 C 0.9582(6) 0.4927(10) 0.9624(3) 0.074(2) Uani 1 1 d U . .
H65 H 1.0024 0.4417 0.9696 0.089 Uiso 1 1 calc R . .
C66 C 0.8847(6) 0.4406(8) 0.9525(2) 0.0574(18) Uani 1 1 d U . .
H66 H 0.8786 0.3539 0.9535 0.069 Uiso 1 1 calc R . .
C67 C 0.7349(5) 0.4056(6) 0.9936(2) 0.0426(14) Uani 1 1 d U . .
C68 C 0.7467(6) 0.5166(7) 1.0109(2) 0.0523(17) Uani 1 1 d U . .
H68 H 0.7320 0.5914 0.9998 0.063 Uiso 1 1 calc R . .
C69 C 0.7791(6) 0.5198(7) 1.0437(2) 0.0595(19) Uani 1 1 d U . .
H69 H 0.7857 0.5959 1.0553 0.071 Uiso 1 1 calc R . .
C70 C 0.8019(6) 0.4119(7) 1.0596(2) 0.0570(19) Uani 1 1 d U . .
H70 H 0.8251 0.4136 1.0822 0.068 Uiso 1 1 calc R . .
C71 C 0.7916(6) 0.3018(7) 1.0433(2) 0.0528(17) Uani 1 1 d U . .
H71 H 0.8076 0.2277 1.0545 0.063 Uiso 1 1 calc R . .
C72 C 0.7576(5) 0.2985(7) 1.0101(2) 0.0470(15) Uani 1 1 d U . .
H72 H 0.7501 0.2219 0.9988 0.056 Uiso 1 1 calc R . .
C73 C 0.5788(5) 0.3035(6) 0.9784(2) 0.0465(15) Uani 1 1 d U . .
C74 C 0.5546(6) 0.3805(8) 1.0026(2) 0.0625(19) Uani 1 1 d U . .
H74 H 0.5612 0.4667 1.0003 0.075 Uiso 1 1 calc R . .
C75 C 0.5203(6) 0.3346(9) 1.0305(3) 0.071(2) Uani 1 1 d U . .
H75 H 0.5034 0.3889 1.0471 0.085 Uiso 1 1 calc R . .
C76 C 0.5116(6) 0.2105(9) 1.0336(3) 0.070(2) Uani 1 1 d U . .
H76 H 0.4895 0.1786 1.0528 0.084 Uiso 1 1 calc R . .
C77 C 0.5343(6) 0.1304(8) 1.0096(3) 0.0630(19) Uani 1 1 d U . .
H77 H 0.5276 0.0442 1.0120 0.076 Uiso 1 1 calc R . .
C78 C 0.5671(5) 0.1782(7) 0.9818(2) 0.0532(17) Uani 1 1 d U . .
H78 H 0.5817 0.1240 0.9648 0.064 Uiso 1 1 calc R . .
C79 C 0.5064(5) 0.2971(7) 0.9088(2) 0.0478(15) Uani 1 1 d U . .
C80 C 0.4370(6) 0.3455(8) 0.9204(2) 0.0587(18) Uani 1 1 d U . .
H80 H 0.4408 0.4168 0.9342 0.070 Uiso 1 1 calc R . .
C81 C 0.3637(6) 0.2923(10) 0.9125(3) 0.073(2) Uani 1 1 d U . .
H81 H 0.3173 0.3275 0.9204 0.087 Uiso 1 1 calc R . .
C82 C 0.3574(7) 0.1869(11) 0.8929(3) 0.087(3) Uani 1 1 d U . .
H82 H 0.3066 0.1501 0.8872 0.104 Uiso 1 1 calc R . .
C83 C 0.4232(7) 0.1370(10) 0.8818(3) 0.085(3) Uani 1 1 d U . .
H83 H 0.4183 0.0641 0.8687 0.102 Uiso 1 1 calc R . .
C84 C 0.4988(6) 0.1904(8) 0.8893(3) 0.0641(19) Uani 1 1 d U . .
H84 H 0.5446 0.1542 0.8811 0.077 Uiso 1 1 calc R . .
C85 C 0.4860(5) 0.4028(6) 0.7309(2) 0.0425(15) Uani 1 1 d U . .
C86 C 0.4923(6) 0.4590(6) 0.7004(2) 0.0495(16) Uani 1 1 d U . .
H86 H 0.4913 0.5461 0.6989 0.059 Uiso 1 1 calc R . .
C87 C 0.5000(5) 0.3896(6) 0.6720(2) 0.0469(16) Uani 1 1 d U . .
H87 H 0.5042 0.4297 0.6512 0.056 Uiso 1 1 calc R . .
C88 C 0.5017(5) 0.2646(6) 0.6734(2) 0.0385(14) Uani 1 1 d U . .
C89 C 0.4992(6) 0.2073(6) 0.7041(2) 0.0495(16) Uani 1 1 d U . .
H89 H 0.5031 0.1203 0.7057 0.059 Uiso 1 1 calc R . .
C90 C 0.4907(6) 0.2776(7) 0.7328(2) 0.0489(16) Uani 1 1 d U . .
H90 H 0.4882 0.2379 0.7538 0.059 Uiso 1 1 calc R . .
C91 C 0.4329(5) 0.1783(6) 0.6204(2) 0.0385(13) Uani 1 1 d U . .
C92 C 0.4352(5) 0.1206(6) 0.5890(2) 0.0407(14) Uani 1 1 d U . .
C93 C 0.5079(5) 0.0768(6) 0.5797(2) 0.0393(14) Uani 1 1 d U . .
C94 C 0.5781(5) 0.0882(6) 0.6010(2) 0.0420(14) Uani 1 1 d U . .
C95 C 0.5767(5) 0.1443(6) 0.6325(2) 0.0439(15) Uani 1 1 d U . .
C96 C 0.5041(5) 0.1923(6) 0.6415(2) 0.0419(14) Uani 1 1 d U . .
C97 C 0.3582(5) 0.2310(6) 0.6317(2) 0.0410(14) Uani 1 1 d U . .
C98 C 0.3332(5) 0.3488(7) 0.6224(2) 0.0522(17) Uani 1 1 d U . .
H98 H 0.3610 0.3931 0.6067 0.063 Uiso 1 1 calc R . .
C99 C 0.2697(6) 0.4018(7) 0.6352(3) 0.0605(19) Uani 1 1 d U . .
H99 H 0.2536 0.4821 0.6281 0.073 Uiso 1 1 calc R . .
C100 C 0.2287(6) 0.3427(7) 0.6580(2) 0.0572(18) Uani 1 1 d U . .
H100 H 0.1853 0.3819 0.6672 0.069 Uiso 1 1 calc R . .
C101 C 0.2507(6) 0.2254(7) 0.6675(2) 0.0586(18) Uani 1 1 d U . .
H101 H 0.2215 0.1819 0.6829 0.070 Uiso 1 1 calc R . .
C102 C 0.3158(6) 0.1703(7) 0.6547(2) 0.0557(18) Uani 1 1 d U . .
H102 H 0.3314 0.0897 0.6618 0.067 Uiso 1 1 calc R . .
C103 C 0.3610(5) 0.1060(6) 0.5659(2) 0.0411(14) Uani 1 1 d U . .
C104 C 0.3521(6) 0.1642(6) 0.5347(2) 0.0463(16) Uani 1 1 d U . .
H104 H 0.3930 0.2175 0.5285 0.056 Uiso 1 1 calc R . .
C105 C 0.2840(6) 0.1457(6) 0.5124(2) 0.0486(16) Uani 1 1 d U . .
H105 H 0.2788 0.1868 0.4914 0.058 Uiso 1 1 calc R . .
C106 C 0.2239(5) 0.0672(7) 0.5209(2) 0.0519(17) Uani 1 1 d U . .
H106 H 0.1779 0.0531 0.5056 0.062 Uiso 1 1 calc R . .
C107 C 0.2321(6) 0.0099(7) 0.5520(2) 0.0544(17) Uani 1 1 d U . .
H107 H 0.1913 -0.0439 0.5580 0.065 Uiso 1 1 calc R . .
C108 C 0.2987(5) 0.0301(7) 0.5743(2) 0.0480(16) Uani 1 1 d U . .
H108 H 0.3023 -0.0082 0.5958 0.058 Uiso 1 1 calc R . .
C109 C 0.5112(5) 0.0162(7) 0.5454(2) 0.0453(15) Uani 1 1 d U . .
C110 C 0.5525(6) 0.0723(8) 0.5214(2) 0.0575(18) Uani 1 1 d U . .
H110 H 0.5799 0.1475 0.5263 0.069 Uiso 1 1 calc R . .
C111 C 0.5539(6) 0.0186(11) 0.4903(2) 0.076(2) Uani 1 1 d U . .
H111 H 0.5840 0.0552 0.4740 0.092 Uiso 1 1 calc R . .
C112 C 0.5120(7) -0.0873(12) 0.4827(3) 0.086(3) Uani 1 1 d U . .
H112 H 0.5112 -0.1213 0.4609 0.104 Uiso 1 1 calc R . .
C113 C 0.4727(7) -0.1428(9) 0.5055(3) 0.078(2) Uani 1 1 d U . .
H113 H 0.4450 -0.2173 0.4999 0.093 Uiso 1 1 calc R . .
C114 C 0.4713(6) -0.0925(7) 0.5380(2) 0.0554(17) Uani 1 1 d U . .
H114 H 0.4434 -0.1328 0.5544 0.066 Uiso 1 1 calc R . .
C115 C 0.6568(5) 0.0385(6) 0.5913(2) 0.0461(15) Uani 1 1 d U . .
C116 C 0.7157(6) 0.1180(8) 0.5836(3) 0.0587(18) Uani 1 1 d U . .
H116 H 0.7069 0.2041 0.5843 0.070 Uiso 1 1 calc R . .
C117 C 0.7887(6) 0.0731(10) 0.5747(3) 0.071(2) Uani 1 1 d U . .
H117 H 0.8283 0.1287 0.5685 0.086 Uiso 1 1 calc R . .
C118 C 0.8031(6) -0.0497(10) 0.5747(3) 0.074(2) Uani 1 1 d U . .
H118 H 0.8532 -0.0798 0.5692 0.088 Uiso 1 1 calc R . .
C119 C 0.7456(6) -0.1294(9) 0.5827(3) 0.075(2) Uani 1 1 d U . .
H119 H 0.7555 -0.2154 0.5824 0.090 Uiso 1 1 calc R . .
C120 C 0.6716(6) -0.0862(7) 0.5914(3) 0.0614(19) Uani 1 1 d U . .
H120 H 0.6320 -0.1424 0.5973 0.074 Uiso 1 1 calc R . .
C121 C 0.6494(5) 0.1534(7) 0.6568(2) 0.0465(15) Uani 1 1 d U . .
C122 C 0.6886(6) 0.2615(8) 0.6639(3) 0.067(2) Uani 1 1 d U . .
H122 H 0.6719 0.3335 0.6518 0.081 Uiso 1 1 calc R . .
C123 C 0.7524(6) 0.2681(10) 0.6886(3) 0.080(2) Uani 1 1 d U . .
H123 H 0.7787 0.3444 0.6931 0.096 Uiso 1 1 calc R . .
C124 C 0.7777(6) 0.1658(11) 0.7064(3) 0.082(2) Uani 1 1 d U . .
H124 H 0.8206 0.1713 0.7236 0.098 Uiso 1 1 calc R . .
C125 C 0.7411(7) 0.0567(10) 0.6994(3) 0.082(3) Uani 1 1 d U . .
H125 H 0.7592 -0.0158 0.7110 0.098 Uiso 1 1 calc R . .
C126 C 0.6759(4) 0.0525(4) 0.67465(18) 0.070(2) Uani 1 1 d U . .
H126 H 0.6493 -0.0236 0.6702 0.084 Uiso 1 1 calc R . .
N1 N 0.4723(4) 0.4766(4) 0.75875(18) 0.0485(14) Uani 1 1 d RU . .
O1 O 0.4227(4) 0.6578(4) 0.63848(18) 0.080(4) Uiso 0.61(2) 1 d PRDU B 1
C127 C 0.4706(4) 0.7591(4) 0.63020(18) 0.114(7) Uiso 0.61(2) 1 d PRDU B 1
H12A H 0.4519 0.7897 0.6075 0.136 Uiso 0.61(2) 1 calc PR B 1
H12B H 0.5269 0.7323 0.6300 0.136 Uiso 0.61(2) 1 calc PR B 1
C128 C 0.4654(11) 0.8621(10) 0.6559(4) 0.100(6) Uiso 0.61(2) 1 d PDU B 1
H12C H 0.4442 0.9387 0.6451 0.120 Uiso 0.61(2) 1 calc PR B 1
H12D H 0.5182 0.8791 0.6682 0.120 Uiso 0.61(2) 1 calc PR B 1
C129 C 0.4069(12) 0.8081(13) 0.6794(4) 0.089(6) Uiso 0.61(2) 1 d PDU B 1
H12E H 0.4355 0.7835 0.7011 0.107 Uiso 0.61(2) 1 calc PR B 1
H12F H 0.3652 0.8690 0.6837 0.107 Uiso 0.61(2) 1 calc PR B 1
C130 C 0.3717(8) 0.7025(11) 0.6619(4) 0.077(5) Uiso 0.61(2) 1 d PDU B 1
H13A H 0.3625 0.6370 0.6782 0.092 Uiso 0.61(2) 1 calc PR B 1
H13B H 0.3195 0.7255 0.6500 0.092 Uiso 0.61(2) 1 calc PR B 1
O1A O 0.3708(15) 0.711(3) 0.6436(8) 0.172(13) Uiso 0.39(2) 1 d PDU B 2
C227 C 0.4469(19) 0.698(3) 0.6316(9) 0.175(17) Uiso 0.39(2) 1 d PDU B 2
H22A H 0.4420 0.7045 0.6068 0.210 Uiso 0.39(2) 1 calc PR B 2
H22B H 0.4698 0.6166 0.6380 0.210 Uiso 0.39(2) 1 calc PR B 2
C228 C 0.5016(15) 0.800(3) 0.6471(8) 0.137(14) Uiso 0.39(2) 1 d PDU B 2
H22C H 0.5020 0.8725 0.6320 0.164 Uiso 0.39(2) 1 calc PR B 2
H22D H 0.5570 0.7708 0.6526 0.164 Uiso 0.39(2) 1 calc PR B 2
C229 C 0.4610(17) 0.831(3) 0.6790(7) 0.139(15) Uiso 0.39(2) 1 d PDU B 2
H22E H 0.4900 0.7918 0.6989 0.167 Uiso 0.39(2) 1 calc PR B 2
H22F H 0.4595 0.9207 0.6827 0.167 Uiso 0.39(2) 1 calc PR B 2
C230 C 0.3812(14) 0.782(3) 0.6731(7) 0.094(10) Uiso 0.39(2) 1 d PDU B 2
H23A H 0.3698 0.7305 0.6925 0.112 Uiso 0.39(2) 1 calc PR B 2
H23B H 0.3425 0.8509 0.6714 0.112 Uiso 0.39(2) 1 calc PR B 2
O2 O 0.651(2) 0.662(2) 0.7390(7) 0.206(8) Uiso 0.643(15) 1 d PDU C 1
C131 C 0.6413(14) 0.729(2) 0.7078(6) 0.126(6) Uiso 0.643(15) 1 d PDU C 1
H13C H 0.6468 0.8182 0.7121 0.152 Uiso 0.643(15) 1 calc PR C 1
H13D H 0.5878 0.7133 0.6959 0.152 Uiso 0.643(15) 1 calc PR C 1
C132 C 0.7037(16) 0.687(3) 0.6873(7) 0.156(9) Uiso 0.643(15) 1 d PDU C 1
H13E H 0.7296 0.7578 0.6774 0.187 Uiso 0.643(15) 1 calc PR C 1
H13F H 0.6804 0.6331 0.6690 0.187 Uiso 0.643(15) 1 calc PR C 1
C133 C 0.7647(14) 0.615(2) 0.7106(6) 0.136(7) Uiso 0.643(15) 1 d PDU C 1
H13G H 0.7890 0.5480 0.6985 0.163 Uiso 0.643(15) 1 calc PR C 1
H13H H 0.8075 0.6702 0.7207 0.163 Uiso 0.643(15) 1 calc PR C 1
C134 C 0.7162(17) 0.567(2) 0.7363(7) 0.138(8) Uiso 0.643(15) 1 d PDU C 1
H13I H 0.7489 0.5578 0.7581 0.166 Uiso 0.643(15) 1 calc PR C 1
H13J H 0.6931 0.4863 0.7294 0.166 Uiso 0.643(15) 1 calc PR C 1
O2A O 0.668(3) 0.650(4) 0.7460(12) 0.206(8) Uiso 0.357(15) 1 d PDU C 2
C231 C 0.689(2) 0.758(3) 0.7277(10) 0.126(6) Uiso 0.357(15) 1 d PDU C 2
H23C H 0.7135 0.8204 0.7432 0.152 Uiso 0.357(15) 1 calc PR C 2
H23D H 0.6403 0.7932 0.7153 0.152 Uiso 0.357(15) 1 calc PR C 2
C232 C 0.745(3) 0.717(3) 0.7043(11) 0.156(9) Uiso 0.357(15) 1 d PDU C 2
H23E H 0.8009 0.7268 0.7145 0.187 Uiso 0.357(15) 1 calc PR C 2
H23F H 0.7384 0.7655 0.6833 0.187 Uiso 0.357(15) 1 calc PR C 2
C233 C 0.727(3) 0.581(3) 0.6971(9) 0.136(7) Uiso 0.357(15) 1 d PDU C 2
H23G H 0.6861 0.5722 0.6776 0.163 Uiso 0.357(15) 1 calc PR C 2
H23H H 0.7756 0.5360 0.6925 0.163 Uiso 0.357(15) 1 calc PR C 2
C234 C 0.696(3) 0.538(3) 0.7280(11) 0.138(8) Uiso 0.357(15) 1 d PDU C 2
H23I H 0.7387 0.4944 0.7423 0.166 Uiso 0.357(15) 1 calc PR C 2
H23J H 0.6512 0.4798 0.7227 0.166 Uiso 0.357(15) 1 calc PR C 2
O3 O 0.4806(9) 0.6799(13) 0.9486(4) 0.134(4) Uiso 0.579(9) 1 d PDU D 1
C135 C 0.4595(12) 0.8044(15) 0.9529(6) 0.129(6) Uiso 0.579(9) 1 d PDU D 1
H13K H 0.4574 0.8220 0.9771 0.155 Uiso 0.579(9) 1 calc PR D 1
H13L H 0.4059 0.8204 0.9412 0.155 Uiso 0.579(9) 1 calc PR D 1
C136 C 0.521(2) 0.8883(13) 0.9387(12) 0.27(2) Uiso 0.579(9) 1 d PDU D 1
H13M H 0.5534 0.9337 0.9567 0.328 Uiso 0.579(9) 1 calc PR D 1
H13N H 0.4957 0.9477 0.9223 0.328 Uiso 0.579(9) 1 calc PR D 1
C137 C 0.5731(15) 0.7947(19) 0.9215(7) 0.162(9) Uiso 0.579(9) 1 d PDU D 1
H13O H 0.5574 0.7913 0.8970 0.195 Uiso 0.579(9) 1 calc PR D 1
H13P H 0.6305 0.8163 0.9253 0.195 Uiso 0.579(9) 1 calc PR D 1
C138 C 0.5574(9) 0.6790(13) 0.9372(4) 0.078(4) Uiso 0.579(9) 1 d PDU D 1
H13Q H 0.5612 0.6113 0.9209 0.094 Uiso 0.579(9) 1 calc PR D 1
H13R H 0.5981 0.6647 0.9564 0.094 Uiso 0.579(9) 1 calc PR D 1
O3A O 0.5373(13) 0.8540(19) 0.9686(4) 0.134(4) Uiso 0.421(9) 1 d PDU D 2
C235 C 0.5785(18) 0.740(2) 0.9678(6) 0.129(6) Uiso 0.421(9) 1 d PDU D 2
H23K H 0.5445 0.6725 0.9748 0.155 Uiso 0.421(9) 1 calc PR D 2
H23L H 0.6281 0.7426 0.9833 0.155 Uiso 0.421(9) 1 calc PR D 2
C236 C 0.599(2) 0.720(4) 0.9315(8) 0.27(2) Uiso 0.421(9) 1 d PDU D 2
H23M H 0.5938 0.6319 0.9251 0.328 Uiso 0.421(9) 1 calc PR D 2
H23N H 0.6532 0.7489 0.9283 0.328 Uiso 0.421(9) 1 calc PR D 2
C237 C 0.534(2) 0.799(3) 0.9116(5) 0.162(9) Uiso 0.421(9) 1 d PDU D 2
H23O H 0.5588 0.8528 0.8956 0.195 Uiso 0.421(9) 1 calc PR D 2
H23P H 0.4940 0.7457 0.8990 0.195 Uiso 0.421(9) 1 calc PR D 2
C238 C 0.4979(13) 0.871(2) 0.9363(5) 0.078(4) Uiso 0.421(9) 1 d PDU D 2
H23Q H 0.4996 0.9587 0.9301 0.094 Uiso 0.421(9) 1 calc PR D 2
H23R H 0.4411 0.8465 0.9363 0.094 Uiso 0.421(9) 1 calc PR D 2
O4 O 0.2015(9) 0.1708(17) 0.7961(5) 0.171(7) Uani 0.763(19) 1 d PU E 1
C139 C 0.2215(9) 0.1338(16) 0.7655(4) 0.133(5) Uani 1 1 d U E 1
H13S H 0.1985 0.1921 0.7482 0.159 Uiso 1 1 calc R E 1
H13T H 0.1977 0.0520 0.7603 0.159 Uiso 1 1 calc R E 1
C140 C 0.3020(10) 0.1271(15) 0.7639(4) 0.137(5) Uani 1 1 d DU E 1
H14A H 0.3173 0.1623 0.7427 0.164 Uiso 1 1 calc R E 1
H14B H 0.3210 0.0411 0.7660 0.164 Uiso 1 1 calc R E 1
C141 C 0.3355(10) 0.2051(17) 0.7945(3) 0.161(6) Uani 1 1 d DU E 1
H14C H 0.3626 0.1534 0.8125 0.193 Uiso 1 1 calc R E 1
H14D H 0.3730 0.2691 0.7880 0.193 Uiso 1 1 calc R E 1
C142 C 0.2597(13) 0.2599(15) 0.8047(5) 0.158(5) Uani 1 1 d U E 1
H14E H 0.2642 0.2765 0.8292 0.189 Uiso 1 1 calc R E 1
H14F H 0.2469 0.3376 0.7925 0.189 Uiso 1 1 calc R E 1
O4A O 0.3518(18) 0.091(2) 0.7808(7) 0.074(10) Uiso 0.237(19) 1 d P E 2
O5 O 0.0270(9) 0.3477(12) 0.8508(3) 0.136(4) Uiso 0.676(11) 1 d PDU F 1
C143 C 0.0106(10) 0.2696(15) 0.8777(4) 0.156(8) Uiso 0.676(11) 1 d PDU F 1
H14G H 0.0109 0.1826 0.8705 0.187 Uiso 0.676(11) 1 calc PR F 1
H14H H -0.0425 0.2888 0.8851 0.187 Uiso 0.676(11) 1 calc PR F 1
C144 C 0.0769(12) 0.2925(16) 0.9066(4) 0.138(7) Uiso 0.676(11) 1 d PDU F 1
H14I H 0.1218 0.2339 0.9058 0.166 Uiso 0.676(11) 1 calc PR F 1
H14J H 0.0559 0.2870 0.9288 0.166 Uiso 0.676(11) 1 calc PR F 1
C145 C 0.1024(19) 0.4254(19) 0.8988(5) 0.247(14) Uiso 0.676(11) 1 d PDU F 1
H14K H 0.0845 0.4835 0.9156 0.297 Uiso 0.676(11) 1 calc PR F 1
H14L H 0.1612 0.4311 0.8991 0.297 Uiso 0.676(11) 1 calc PR F 1
C146 C 0.0644(11) 0.4528(9) 0.8658(2) 0.306(19) Uiso 0.676(11) 1 d PDU F 1
H14M H 0.0241 0.5182 0.8676 0.367 Uiso 0.676(11) 1 calc PR F 1
H14N H 0.1049 0.4837 0.8515 0.367 Uiso 0.676(11) 1 calc PR F 1
O5A O 0.0855(11) 0.3982(9) 0.8464(2) 0.136(4) Uiso 0.324(11) 1 d PRDU F 2
C243 C 0.0903(11) 0.2760(9) 0.8586(2) 0.156(8) Uiso 0.324(11) 1 d PRDU F 2
H24G H 0.1140 0.2216 0.8424 0.187 Uiso 0.324(11) 1 calc PR F 2
H24H H 0.0364 0.2447 0.8620 0.187 Uiso 0.324(11) 1 calc PR F 2
C244 C 0.1437(15) 0.2789(14) 0.8923(5) 0.138(7) Uiso 0.324(11) 1 d PDU F 2
H24I H 0.2005 0.2631 0.8891 0.166 Uiso 0.324(11) 1 calc PR F 2
H24J H 0.1255 0.2187 0.9085 0.166 Uiso 0.324(11) 1 calc PR F 2
C245 C 0.1306(18) 0.4129(16) 0.9037(5) 0.247(14) Uiso 0.324(11) 1 d PDU F 2
H24K H 0.1816 0.4592 0.9060 0.297 Uiso 0.324(11) 1 calc PR F 2
H24L H 0.1068 0.4149 0.9254 0.297 Uiso 0.324(11) 1 calc PR F 2
C246 C 0.0721(7) 0.4660(9) 0.8750(2) 0.306(19) Uiso 0.324(11) 1 d PDU F 2
H24M H 0.0161 0.4566 0.8803 0.367 Uiso 0.324(11) 1 calc PR F 2
H24N H 0.0830 0.5543 0.8716 0.367 Uiso 0.324(11) 1 calc PR F 2
O6 O 0.5280(7) 0.9543(9) 0.7765(2) 0.171(6) Uiso 0.577(11) 1 d PRDU G 1
C147 C 0.6024(7) 1.0149(9) 0.7773(2) 0.101(5) Uiso 0.577(11) 1 d PRDU G 1
H14O H 0.5937 1.1041 0.7737 0.122 Uiso 0.577(11) 1 calc PR G 1
H14P H 0.6325 0.9832 0.7590 0.122 Uiso 0.577(11) 1 calc PR G 1
C148 C 0.6507(8) 0.993(2) 0.8113(3) 0.116(6) Uiso 0.577(11) 1 d PDU G 1
H14Q H 0.6732 1.0713 0.8209 0.139 Uiso 0.577(11) 1 calc PR G 1
H14R H 0.6945 0.9339 0.8093 0.139 Uiso 0.577(11) 1 calc PR G 1
C149 C 0.5866(10) 0.941(3) 0.8324(3) 0.153(8) Uiso 0.577(11) 1 d PDU G 1
H14S H 0.6084 0.8720 0.8465 0.184 Uiso 0.577(11) 1 calc PR G 1
H14T H 0.5669 1.0053 0.8471 0.184 Uiso 0.577(11) 1 calc PR G 1
C150 C 0.5234(14) 0.899(3) 0.8082(4) 0.26(2) Uiso 0.577(11) 1 d PDU G 1
H15A H 0.5268 0.8089 0.8059 0.307 Uiso 0.577(11) 1 calc PR G 1
H15B H 0.4711 0.9191 0.8163 0.307 Uiso 0.577(11) 1 calc PR G 1
O6A O 0.5114(11) 0.918(2) 0.8202(8) 0.171(6) Uiso 0.423(11) 1 d PDU G 2
C247 C 0.5813(13) 0.8477(18) 0.8177(7) 0.101(5) Uiso 0.423(11) 1 d PDU G 2
H24A H 0.5673 0.7692 0.8061 0.122 Uiso 0.423(11) 1 calc PR G 2
H24B H 0.6067 0.8286 0.8404 0.122 Uiso 0.423(11) 1 calc PR G 2
C248 C 0.6398(13) 0.920(2) 0.7981(8) 0.116(6) Uiso 0.423(11) 1 d PDU G 2
H24C H 0.6411 0.8871 0.7751 0.139 Uiso 0.423(11) 1 calc PR G 2
H24D H 0.6945 0.9186 0.8097 0.139 Uiso 0.423(11) 1 calc PR G 2
C249 C 0.6036(19) 1.0501(19) 0.7977(10) 0.153(8) Uiso 0.423(11) 1 d PDU G 2
H24E H 0.6328 1.1026 0.8149 0.184 Uiso 0.423(11) 1 calc PR G 2
H24F H 0.6057 1.0891 0.7754 0.184 Uiso 0.423(11) 1 calc PR G 2
C250 C 0.5221(18) 1.032(3) 0.8049(13) 0.26(2) Uiso 0.423(11) 1 d PDU G 2
H25A H 0.5069 1.0988 0.8200 0.307 Uiso 0.423(11) 1 calc PR G 2
H25B H 0.4865 1.0377 0.7838 0.307 Uiso 0.423(11) 1 calc PR G 2
O7 O 0.2100(6) 0.1230(8) 0.9519(3) 0.109(2) Uani 1 1 d U H 1
C151 C 0.2184(8) 0.2089(15) 0.9787(4) 0.121(3) Uani 1 1 d U H 1
H15C H 0.1828 0.1868 0.9961 0.145 Uiso 1 1 calc R H 1
H15D H 0.2045 0.2927 0.9705 0.145 Uiso 1 1 calc R H 1
C152 C 0.3060(8) 0.2038(16) 0.9933(3) 0.120(3) Uani 1 1 d U H 1
H15E H 0.3385 0.2672 0.9832 0.144 Uiso 1 1 calc R H 1
H15F H 0.3112 0.2137 1.0180 0.144 Uiso 1 1 calc R H 1
C153 C 0.3285(10) 0.0791(19) 0.9835(4) 0.152(5) Uani 1 1 d U H 1
H15G H 0.3404 0.0274 1.0037 0.182 Uiso 1 1 calc R H 1
H15H H 0.3769 0.0826 0.9712 0.182 Uiso 1 1 calc R H 1
C154 C 0.2613(9) 0.0260(14) 0.9617(5) 0.137(4) Uani 1 1 d U H 1
H15I H 0.2811 -0.0136 0.9418 0.164 Uiso 1 1 calc R H 1
H15J H 0.2331 -0.0365 0.9741 0.164 Uiso 1 1 calc R H 1
O8 O -0.0095(8) 0.1804(13) 0.5509(3) 0.179(5) Uani 1 1 d U I 1
C155 C 0.0273(9) 0.1201(13) 0.5794(3) 0.111(3) Uani 1 1 d U I 1
H15K H 0.0565 0.0461 0.5729 0.133 Uiso 1 1 calc R I 1
H15L H -0.0127 0.0953 0.5947 0.133 Uiso 1 1 calc R I 1
C156 C 0.0847(9) 0.2147(12) 0.5960(4) 0.113(4) Uani 1 1 d U I 1
H15M H 0.0630 0.2502 0.6160 0.135 Uiso 1 1 calc R I 1
H15N H 0.1371 0.1765 0.6030 0.135 Uiso 1 1 calc R I 1
C157 C 0.0930(11) 0.3072(17) 0.5716(4) 0.142(5) Uani 1 1 d U I 1
H15O H 0.0901 0.3893 0.5821 0.170 Uiso 1 1 calc R I 1
H15P H 0.1459 0.2994 0.5628 0.170 Uiso 1 1 calc R I 1
C158 C 0.0349(12) 0.297(2) 0.5462(4) 0.176(8) Uani 1 1 d U I 1
H15Q H 0.0584 0.2949 0.5244 0.211 Uiso 1 1 calc R I 1
H15R H -0.0019 0.3677 0.5461 0.211 Uiso 1 1 calc R I 1
O9 O 0.0439(9) 0.4134(16) 0.7189(4) 0.145(7) Uiso 0.664(19) 1 d PDU J 1
C159 C -0.0364(10) 0.456(2) 0.7165(4) 0.156(10) Uiso 0.664(19) 1 d PDU J 1
H15S H -0.0737 0.3854 0.7157 0.187 Uiso 0.664(19) 1 calc PR J 1
H15T H -0.0481 0.5052 0.6958 0.187 Uiso 0.664(19) 1 calc PR J 1
C160 C -0.0463(12) 0.535(2) 0.7476(5) 0.131(8) Uiso 0.664(19) 1 d PDU J 1
H16A H -0.0994 0.5229 0.7559 0.158 Uiso 0.664(19) 1 calc PR J 1
H16B H -0.0388 0.6236 0.7429 0.158 Uiso 0.664(19) 1 calc PR J 1
C161 C 0.0212(16) 0.486(3) 0.7728(4) 0.193(14) Uiso 0.664(19) 1 d PDU J 1
H16C H 0.0528 0.5541 0.7835 0.232 Uiso 0.664(19) 1 calc PR J 1
H16D H -0.0010 0.4363 0.7904 0.232 Uiso 0.664(19) 1 calc PR J 1
C162 C 0.0703(13) 0.410(3) 0.7535(5) 0.156(10) Uiso 0.664(19) 1 d PDU J 1
H16E H 0.1262 0.4398 0.7568 0.188 Uiso 0.664(19) 1 calc PR J 1
H16F H 0.0692 0.3246 0.7616 0.188 Uiso 0.664(19) 1 calc PR J 1
O9A O 0.0747(13) 0.494(2) 0.7373(7) 0.109(9) Uiso 0.336(19) 1 d PDU J 2
C259 C 0.0483(13) 0.3704(18) 0.7341(14) 0.107(12) Uiso 0.336(19) 1 d PDU J 2
H25C H 0.0703 0.3218 0.7538 0.128 Uiso 0.336(19) 1 calc PR J 2
H25D H 0.0668 0.3331 0.7136 0.128 Uiso 0.336(19) 1 calc PR J 2
C260 C -0.0434(12) 0.371(2) 0.7318(8) 0.081(9) Uiso 0.336(19) 1 d PDU J 2
H26A H -0.0681 0.3899 0.7089 0.097 Uiso 0.336(19) 1 calc PR J 2
H26B H -0.0656 0.2934 0.7399 0.097 Uiso 0.336(19) 1 calc PR J 2
C261 C -0.050(2) 0.469(4) 0.7542(11) 0.108(12) Uiso 0.336(19) 1 d PU J 2
H26C H -0.0654 0.4345 0.7755 0.130 Uiso 0.336(19) 1 calc PR J 2
H26D H -0.0938 0.5227 0.7449 0.130 Uiso 0.336(19) 1 calc PR J 2
C262 C 0.0213(16) 0.545(3) 0.7620(7) 0.069(8) Uiso 0.336(19) 1 d PU J 2
H26E H 0.0446 0.5337 0.7855 0.083 Uiso 0.336(19) 1 calc PR J 2
H26F H 0.0096 0.6334 0.7579 0.083 Uiso 0.336(19) 1 calc PR J 2
O10 O 0.5876(12) 0.6045(16) 0.5490(5) 0.153(8) Uiso 0.534(17) 1 d PDU K 1
C163 C 0.5176(10) 0.5353(19) 0.5530(6) 0.125(9) Uiso 0.534(17) 1 d PDU K 1
H16G H 0.4910 0.5119 0.5307 0.150 Uiso 0.534(17) 1 calc PR K 1
H16H H 0.4797 0.5851 0.5648 0.150 Uiso 0.534(17) 1 calc PR K 1
C164 C 0.5415(13) 0.4196(17) 0.5735(8) 0.125(10) Uiso 0.534(17) 1 d PDU K 1
H16I H 0.5456 0.3472 0.5588 0.150 Uiso 0.534(17) 1 calc PR K 1
H16J H 0.5031 0.4018 0.5901 0.150 Uiso 0.534(17) 1 calc PR K 1
C165 C 0.6238(13) 0.457(2) 0.5908(6) 0.135(10) Uiso 0.534(17) 1 d PDU K 1
H16K H 0.6208 0.4686 0.6152 0.162 Uiso 0.534(17) 1 calc PR K 1
H16L H 0.6639 0.3922 0.5876 0.162 Uiso 0.534(17) 1 calc PR K 1
C166 C 0.6449(12) 0.570(2) 0.5753(6) 0.128(9) Uiso 0.534(17) 1 d PDU K 1
H16M H 0.6499 0.6356 0.5924 0.154 Uiso 0.534(17) 1 calc PR K 1
H16N H 0.6975 0.5599 0.5664 0.154 Uiso 0.534(17) 1 calc PR K 1
O10A O 0.6076(18) 0.417(3) 0.5458(7) 0.191(13) Uiso 0.466(17) 1 d PDU K 2
C263 C 0.629(2) 0.544(3) 0.5467(10) 0.191(19) Uiso 0.466(17) 1 d PDU K 2
H26G H 0.6102 0.5837 0.5251 0.229 Uiso 0.466(17) 1 calc PR K 2
H26H H 0.6878 0.5525 0.5504 0.229 Uiso 0.466(17) 1 calc PR K 2
C264 C 0.590(3) 0.604(3) 0.5756(12) 0.23(3) Uiso 0.466(17) 1 d PDU K 2
H26I H 0.5665 0.6855 0.5689 0.279 Uiso 0.466(17) 1 calc PR K 2
H26J H 0.6281 0.6146 0.5957 0.279 Uiso 0.466(17) 1 calc PR K 2
C265 C 0.524(2) 0.511(4) 0.5820(10) 0.187(18) Uiso 0.466(17) 1 d PDU K 2
H26K H 0.5304 0.4816 0.6055 0.224 Uiso 0.466(17) 1 calc PR K 2
H26L H 0.4702 0.5487 0.5775 0.224 Uiso 0.466(17) 1 calc PR K 2
C266 C 0.5330(19) 0.411(3) 0.5591(10) 0.164(17) Uiso 0.466(17) 1 d PDU K 2
H26M H 0.5288 0.3318 0.5710 0.196 Uiso 0.466(17) 1 calc PR K 2
H26N H 0.4895 0.4141 0.5405 0.196 Uiso 0.466(17) 1 calc PR K 2
O11 O 0.7528(8) -0.0767(10) 0.9082(4) 0.143(4) Uiso 0.750(11) 1 d PDU L 1
C167 C 0.8132(9) -0.0498(12) 0.8869(4) 0.113(5) Uiso 0.750(11) 1 d PDU L 1
H16O H 0.7908 -0.0539 0.8631 0.136 Uiso 0.750(11) 1 calc PR L 1
H16P H 0.8568 -0.1109 0.8904 0.136 Uiso 0.750(11) 1 calc PR L 1
C168 C 0.8461(13) 0.0796(16) 0.8950(7) 0.221(14) Uiso 0.750(11) 1 d PDU L 1
H16Q H 0.8444 0.1311 0.8745 0.265 Uiso 0.750(11) 1 calc PR L 1
H16R H 0.9016 0.0763 0.9056 0.265 Uiso 0.750(11) 1 calc PR L 1
C169 C 0.7885(13) 0.1287(15) 0.9195(7) 0.191(10) Uiso 0.750(11) 1 d PDU L 1
H16S H 0.8167 0.1396 0.9422 0.229 Uiso 0.750(11) 1 calc PR L 1
H16T H 0.7656 0.2086 0.9117 0.229 Uiso 0.750(11) 1 calc PR L 1
C170 C 0.7267(11) 0.0371(15) 0.9200(5) 0.161(8) Uiso 0.750(11) 1 d PDU L 1
H17A H 0.7120 0.0272 0.9432 0.193 Uiso 0.750(11) 1 calc PR L 1
H17B H 0.6786 0.0644 0.9057 0.193 Uiso 0.750(11) 1 calc PR L 1
O11A O 0.828(2) 0.037(4) 0.9346(7) 0.143(4) Uiso 0.250(11) 1 d PDU L 2
C267 C 0.8604(18) 0.025(5) 0.9033(9) 0.113(5) Uiso 0.250(11) 1 d PDU L 2
H26O H 0.8828 -0.0582 0.9011 0.136 Uiso 0.250(11) 1 calc PR L 2
H26P H 0.9040 0.0856 0.9019 0.136 Uiso 0.250(11) 1 calc PR L 2
C270 C 0.794(3) 0.048(6) 0.8749(7) 0.161(8) Uiso 0.250(11) 1 d PDU L 2
H27A H 0.7799 -0.0280 0.8622 0.193 Uiso 0.250(11) 1 calc PR L 2
H27B H 0.8098 0.1121 0.8592 0.193 Uiso 0.250(11) 1 calc PR L 2
C268 C 0.724(2) 0.093(7) 0.8941(13) 0.221(14) Uiso 0.250(11) 1 d PDU L 2
H26Q H 0.7034 0.1725 0.8851 0.265 Uiso 0.250(11) 1 calc PR L 2
H26R H 0.6802 0.0320 0.8922 0.265 Uiso 0.250(11) 1 calc PR L 2
C269 C 0.757(3) 0.105(6) 0.9285(11) 0.191(10) Uiso 0.250(11) 1 d PDU L 2
H26S H 0.7683 0.1932 0.9335 0.229 Uiso 0.250(11) 1 calc PR L 2
H26T H 0.7175 0.0765 0.9436 0.229 Uiso 0.250(11) 1 calc PR L 2
O12 O 0.9085(11) 0.6130(15) 0.6103(5) 0.183(8) Uiso 0.67(2) 1 d PDU M 1
C171 C 0.8530(15) 0.5603(19) 0.5855(6) 0.188(13) Uiso 0.67(2) 1 d PDU M 1
H17C H 0.8761 0.5585 0.5636 0.226 Uiso 0.67(2) 1 calc PR M 1
H17D H 0.8036 0.6104 0.5829 0.226 Uiso 0.67(2) 1 calc PR M 1
C172 C 0.8333(15) 0.4292(19) 0.5961(8) 0.195(13) Uiso 0.67(2) 1 d PDU M 1
H17E H 0.8420 0.3691 0.5782 0.234 Uiso 0.67(2) 1 calc PR M 1
H17F H 0.7773 0.4228 0.6017 0.234 Uiso 0.67(2) 1 calc PR M 1
C173 C 0.893(2) 0.409(2) 0.6273(8) 0.28(2) Uiso 0.67(2) 1 d PDU M 1
H17G H 0.8648 0.4069 0.6479 0.332 Uiso 0.67(2) 1 calc PR M 1
H17H H 0.9226 0.3314 0.6255 0.332 Uiso 0.67(2) 1 calc PR M 1
C174 C 0.9465(16) 0.513(3) 0.6279(9) 0.34(3) Uiso 0.67(2) 1 d PDU M 1
H17I H 0.9624 0.5375 0.6514 0.406 Uiso 0.67(2) 1 calc PR M 1
H17J H 0.9954 0.4901 0.6174 0.406 Uiso 0.67(2) 1 calc PR M 1
O12A O 0.842(3) 0.607(2) 0.6281(10) 0.188(19) Uiso 0.33(2) 1 d PDU M 2
C271 C 0.916(3) 0.577(3) 0.6470(14) 0.19(3) Uiso 0.33(2) 1 d PDU M 2
H27C H 0.9104 0.5876 0.6712 0.232 Uiso 0.33(2) 1 calc PR M 2
H27D H 0.9583 0.6330 0.6407 0.232 Uiso 0.33(2) 1 calc PR M 2
C272 C 0.938(2) 0.444(4) 0.6397(17) 0.32(6) Uiso 0.33(2) 1 d PDU M 2
H27E H 0.9481 0.3959 0.6608 0.384 Uiso 0.33(2) 1 calc PR M 2
H27F H 0.9853 0.4394 0.6270 0.384 Uiso 0.33(2) 1 calc PR M 2
C273 C 0.8623(17) 0.397(2) 0.6186(7) 0.065(8) Uiso 0.33(2) 1 d PDU M 2
H27G H 0.8733 0.3837 0.5950 0.079 Uiso 0.33(2) 1 calc PR M 2
H27H H 0.8434 0.3191 0.6277 0.079 Uiso 0.33(2) 1 calc PR M 2
C274 C 0.8038(16) 0.493(3) 0.6207(13) 0.20(3) Uiso 0.33(2) 1 d PDU M 2
H27I H 0.7700 0.4996 0.5991 0.242 Uiso 0.33(2) 1 calc PR M 2
H27J H 0.7687 0.4728 0.6384 0.242 Uiso 0.33(2) 1 calc PR M 2
O13 O 0.1935(11) 0.6993(17) 0.9829(6) 0.276(9) Uiso 1 1 d DU N 1
C175 C 0.2608(15) 0.682(2) 1.0066(5) 0.257(13) Uiso 1 1 d DU N 1
H17K H 0.2430 0.6630 1.0289 0.308 Uiso 1 1 calc R N 1
H17L H 0.2929 0.7589 1.0087 0.308 Uiso 1 1 calc R N 1
C176 C 0.3116(13) 0.577(2) 0.9948(5) 0.247(12) Uiso 1 1 d DU N 1
H17M H 0.3039 0.5005 1.0077 0.296 Uiso 1 1 calc R N 1
H17N H 0.3691 0.5981 0.9969 0.296 Uiso 1 1 calc R N 1
C177 C 0.2785(12) 0.5626(17) 0.9578(5) 0.176(7) Uiso 1 1 d DU N 1
H17O H 0.3210 0.5776 0.9428 0.211 Uiso 1 1 calc R N 1
H17P H 0.2569 0.4788 0.9535 0.211 Uiso 1 1 calc R N 1
C178 C 0.2159(15) 0.653(2) 0.9521(5) 0.256(13) Uiso 1 1 d DU N 1
H17Q H 0.2347 0.7213 0.9386 0.307 Uiso 1 1 calc R N 1
H17R H 0.1689 0.6150 0.9393 0.307 Uiso 1 1 calc R N 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 '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_publ_flag
C127 O1 C130 106.3(6) y
C227 O1A C230 107(2) y
C131 O2 C134 108(2) y
C231 O2A C234 108(4) y
C135 O3 C138 107.1(14) y
C235 O3A C238 106.3(18) y
C143 O5 C146 105.9(11) y
C243 O5A C246 102.8(8) y
C43 N1 C85 123.94 y
C1 N1 C85 115.37 y
C1 N1 C43 118.94 y
C147 O6 C150 107.7(12) y
C247 O6A C250 108(2) y
C159 O9 C162 106.3(15) y
C259 O9A C262 102(2) y
C163 O10 C166 106.8(18) y
C263 O10A C266 106(3) y
C167 O11 C170 106.5(12) y
C267 O11A C269 107(3) y
C171 O12 C174 105.8(19) y
C271 O12A C274 105(3) y
N1 C1 C6 120.54 y
C2 C1 C6 119.0(7) ?
N1 C1 C2 120.48 y
C1 C2 C3 120.1(8) ?
C2 C3 C4 120.9(6) ?
C3 C4 C5 118.4(7) ?
C139 O4 C142 101.5(15) y
C3 C4 C7 120.0(6) ?
C5 C4 C7 121.1(7) ?
C140 O4A C141 75.9(18) y
C4 C5 C6 120.5(8) ?
C1 C6 C5 120.7(7) ?
C8 C7 C12 119.7(7) ?
C4 C7 C12 123.5(7) ?
C4 C7 C8 116.8(7) ?
C7 C8 C13 120.8(7) ?
C9 C8 C13 119.0(7) ?
C7 C8 C9 120.2(7) ?
C8 C9 C19 119.9(7) ?
C10 C9 C19 120.4(7) ?
C8 C9 C10 119.4(7) ?
C9 C10 C25 118.9(7) ?
C9 C10 C11 120.5(7) ?
C11 C10 C25 120.7(7) ?
C12 C11 C31 120.7(7) ?
C10 C11 C31 119.7(7) ?
C10 C11 C12 119.7(7) ?
C7 C12 C37 122.3(7) ?
C7 C12 C11 120.4(7) ?
C11 C12 C37 117.2(7) ?
C14 C13 C18 118.5(8) ?
C8 C13 C18 120.5(7) ?
C8 C13 C14 121.0(7) ?
C13 C14 C15 120.2(8) ?
C14 C15 C16 120.8(10) ?
C15 C16 C17 120.1(9) ?
C16 C17 C18 120.8(9) ?
C13 C18 C17 119.7(8) ?
C20 C19 C24 118.0(8) ?
C9 C19 C24 119.2(7) ?
C9 C19 C20 122.9(7) ?
C19 C20 C21 119.4(9) ?
C20 C21 C22 121.2(10) ?
C21 C22 C23 120.5(11) ?
C22 C23 C24 119.1(10) ?
C19 C24 C23 121.8(9) ?
C26 C25 C30 118.7(8) ?
C10 C25 C26 120.7(8) ?
C10 C25 C30 120.5(7) ?
C25 C26 C27 119.7(9) ?
C26 C27 C28 120.8(9) ?
C27 C28 C29 119.2(10) ?
C28 C29 C30 121.2(10) ?
C25 C30 C29 120.5(8) ?
C32 C31 C36 119.3(8) ?
C11 C31 C32 120.1(7) ?
C11 C31 C36 120.6(7) ?
C31 C32 C33 121.1(8) ?
C32 C33 C34 120.2(9) ?
C33 C34 C35 119.0(11) ?
C34 C35 C36 121.8(10) ?
C31 C36 C35 118.7(8) ?
C38 C37 C42 119.4(7) ?
C12 C37 C42 120.4(7) ?
C12 C37 C38 119.8(7) ?
C37 C38 C39 121.0(8) ?
C38 C39 C40 119.9(9) ?
C39 C40 C41 119.4(8) ?
C40 C41 C42 122.0(8) ?
C37 C42 C41 118.3(8) ?
N1 C43 C48 120.87 y
N1 C43 C44 122.00 y
C44 C43 C48 117.1(7) ?
C43 C44 C45 120.8(7) ?
C44 C45 C46 121.9(7) ?
C45 C46 C47 117.4(7) ?
C45 C46 C49 119.5(7) ?
C47 C46 C49 123.1(7) ?
C46 C47 C48 121.5(7) ?
C43 C48 C47 121.3(7) ?
C50 C49 C54 120.6(7) ?
C46 C49 C54 120.5(7) ?
C46 C49 C50 118.7(7) ?
C49 C50 C51 119.1(7) ?
C49 C50 C55 121.8(7) ?
C51 C50 C55 119.1(7) ?
C50 C51 C61 120.3(7) ?
C52 C51 C61 119.8(7) ?
C50 C51 C52 119.8(7) ?
C51 C52 C53 120.8(7) ?
C53 C52 C67 120.0(7) ?
C51 C52 C67 119.3(7) ?
C54 C53 C73 120.6(7) ?
C52 C53 C73 119.1(7) ?
C52 C53 C54 120.3(7) ?
C53 C54 C79 120.3(7) ?
C49 C54 C79 120.3(7) ?
C49 C54 C53 119.4(7) ?
C56 C55 C60 117.3(8) ?
C50 C55 C56 121.7(7) ?
C50 C55 C60 121.0(7) ?
C55 C56 C57 121.2(9) ?
C56 C57 C58 120.1(10) ?
C57 C58 C59 119.9(11) ?
C58 C59 C60 120.5(11) ?
C55 C60 C59 120.9(8) ?
C51 C61 C66 121.2(7) ?
C62 C61 C66 117.7(9) ?
C51 C61 C62 121.0(8) ?
C61 C62 C63 121.9(9) ?
C62 C63 C64 118.3(9) ?
C63 C64 C65 120.8(10) ?
C64 C65 C66 120.1(10) ?
C61 C66 C65 121.2(8) ?
C52 C67 C68 120.3(6) ?
C52 C67 C72 121.4(6) ?
C68 C67 C72 118.4(7) ?
C67 C68 C69 121.4(7) ?
C68 C69 C70 119.3(7) ?
C69 C70 C71 120.8(8) ?
C70 C71 C72 119.9(7) ?
C67 C72 C71 120.3(7) ?
C74 C73 C78 118.5(8) ?
C53 C73 C74 119.8(6) ?
C53 C73 C78 121.5(7) ?
C73 C74 C75 121.3(8) ?
C74 C75 C76 118.8(10) ?
C75 C76 C77 121.5(10) ?
C76 C77 C78 118.6(8) ?
C73 C78 C77 121.2(8) ?
C54 C79 C80 122.1(7) ?
C54 C79 C84 120.3(8) ?
C80 C79 C84 117.6(8) ?
C79 C80 C81 121.6(8) ?
C80 C81 C82 119.8(10) ?
C81 C82 C83 120.0(11) ?
C82 C83 C84 121.2(10) ?
C79 C84 C83 119.7(9) ?
C86 C85 C90 118.9(7) ?
N1 C85 C90 122.45 y
N1 C85 C86 118.66 y
C85 C86 C87 120.5(6) ?
C86 C87 C88 121.0(7) ?
C89 C88 C96 121.6(6) ?
C87 C88 C89 119.0(7) ?
C87 C88 C96 119.3(7) ?
C88 C89 C90 119.8(6) ?
C85 C90 C89 120.6(7) ?
C92 C91 C96 119.3(7) ?
C96 C91 C97 118.0(7) ?
C92 C91 C97 122.6(7) ?
C91 C92 C103 120.6(7) ?
C93 C92 C103 120.1(7) ?
C91 C92 C93 119.4(7) ?
C94 C93 C109 119.1(7) ?
C92 C93 C94 121.2(7) ?
C92 C93 C109 119.7(7) ?
C93 C94 C95 120.1(7) ?
C95 C94 C115 118.5(7) ?
C93 C94 C115 121.4(7) ?
C94 C95 C121 122.1(7) ?
C96 C95 C121 119.1(7) ?
C94 C95 C96 118.8(7) ?
C88 C96 C91 118.4(7) ?
C91 C96 C95 121.1(7) ?
C88 C96 C95 120.5(7) ?
C98 C97 C102 117.2(8) ?
C91 C97 C98 121.1(7) ?
C91 C97 C102 121.4(7) ?
C97 C98 C99 121.3(8) ?
C98 C99 C100 121.4(8) ?
C99 C100 C101 119.1(9) ?
C100 C101 C102 120.0(8) ?
C97 C102 C101 120.9(7) ?
C1 C2 H2 120.00 ?
C3 C2 H2 120.00 ?
C92 C103 C108 121.0(7) ?
C92 C103 C104 121.3(7) ?
C2 C3 H3 120.00 ?
C4 C3 H3 119.00 ?
C104 C103 C108 117.7(8) ?
C103 C104 C105 121.1(8) ?
C140 O4A H14B 58.00 ?
C141 O4A H14B 131.00 ?
C104 C105 C106 120.2(7) ?
C4 C5 H5 120.00 ?
C6 C5 H5 120.00 ?
C1 C6 H6 120.00 ?
C5 C6 H6 120.00 ?
C105 C106 C107 119.0(8) ?
C106 C107 C108 120.9(8) ?
C103 C108 C107 121.2(7) ?
C110 C109 C114 119.8(8) ?
C93 C109 C110 119.9(7) ?
C93 C109 C114 120.3(7) ?
C109 C110 C111 119.7(9) ?
C110 C111 C112 120.3(9) ?
C111 C112 C113 120.8(11) ?
C112 C113 C114 120.8(10) ?
C109 C114 C113 118.6(8) ?
C15 C14 H14 120.00 ?
C13 C14 H14 120.00 ?
C116 C115 C120 119.1(8) ?
C14 C15 H15 120.00 ?
C94 C115 C120 120.8(7) ?
C16 C15 H15 120.00 ?
C94 C115 C116 120.0(7) ?
C15 C16 H16 120.00 ?
C17 C16 H16 120.00 ?
C115 C116 C117 120.5(8) ?
C18 C17 H17 120.00 ?
C16 C17 H17 120.00 ?
C116 C117 C118 120.3(10) ?
C13 C18 H18 120.00 ?
C17 C18 H18 120.00 ?
C117 C118 C119 119.8(10) ?
C118 C119 C120 120.8(9) ?
C19 C20 H20 120.00 ?
C115 C120 C119 119.5(9) ?
C21 C20 H20 120.00 ?
C95 C121 C122 122.9(8) ?
C95 C121 C126 119.7(7) ?
C22 C21 H21 120.00 ?
C20 C21 H21 119.00 ?
C122 C121 C126 117.3(8) ?
C23 C22 H22 120.00 ?
C121 C122 C123 121.1(9) ?
C21 C22 H22 120.00 ?
C122 C123 C124 120.6(10) ?
C22 C23 H23 120.00 ?
C24 C23 H23 120.00 ?
C19 C24 H24 119.00 ?
C123 C124 C125 119.6(11) ?
C23 C24 H24 119.00 ?
C124 C125 C126 118.8(10) ?
C27 C26 H26 120.00 ?
C121 C126 C125 122.5(7) ?
C25 C26 H26 120.00 ?
C28 C27 H27 120.00 ?
C26 C27 H27 120.00 ?
C29 C28 H28 120.00 ?
C27 C28 H28 120.00 ?
C28 C29 H29 120.00 ?
C30 C29 H29 119.00 ?
C29 C30 H30 120.00 ?
C25 C30 H30 120.00 ?
C33 C32 H32 119.00 ?
C31 C32 H32 119.00 ?
C32 C33 H33 120.00 ?
C34 C33 H33 120.00 ?
C33 C34 H34 121.00 ?
C35 C34 H34 120.00 ?
C36 C35 H35 119.00 ?
C34 C35 H35 119.00 ?
C35 C36 H36 121.00 ?
C31 C36 H36 120.00 ?
C37 C38 H38 119.00 ?
C39 C38 H38 120.00 ?
C38 C39 H39 120.00 ?
C40 C39 H39 120.00 ?
C39 C40 H40 120.00 ?
C41 C40 H40 120.00 ?
C40 C41 H41 119.00 ?
C42 C41 H41 119.00 ?
C41 C42 H42 121.00 ?
C37 C42 H42 121.00 ?
C45 C44 H44 120.00 ?
C43 C44 H44 120.00 ?
C46 C45 H45 119.00 ?
C44 C45 H45 119.00 ?
C46 C47 H47 119.00 ?
C48 C47 H47 119.00 ?
C47 C48 H48 119.00 ?
C43 C48 H48 119.00 ?
C55 C56 H56 120.00 ?
C57 C56 H56 119.00 ?
C56 C57 H57 120.00 ?
C58 C57 H57 120.00 ?
C57 C58 H58 120.00 ?
C59 C58 H58 120.00 ?
C60 C59 H59 120.00 ?
C58 C59 H59 120.00 ?
C59 C60 H60 120.00 ?
C55 C60 H60 120.00 ?
C61 C62 H62 119.00 ?
C63 C62 H62 119.00 ?
C62 C63 H63 121.00 ?
C64 C63 H63 121.00 ?
C65 C64 H64 120.00 ?
C63 C64 H64 120.00 ?
C66 C65 H65 120.00 ?
C64 C65 H65 120.00 ?
C61 C66 H66 119.00 ?
C65 C66 H66 119.00 ?
C67 C68 H68 119.00 ?
C69 C68 H68 119.00 ?
C70 C69 H69 120.00 ?
C68 C69 H69 120.00 ?
C69 C70 H70 120.00 ?
C71 C70 H70 120.00 ?
C72 C71 H71 120.00 ?
C70 C71 H71 120.00 ?
C67 C72 H72 120.00 ?
C71 C72 H72 120.00 ?
C73 C74 H74 119.00 ?
C75 C74 H74 119.00 ?
C76 C75 H75 121.00 ?
C74 C75 H75 121.00 ?
C77 C76 H76 119.00 ?
C75 C76 H76 119.00 ?
C76 C77 H77 121.00 ?
C78 C77 H77 121.00 ?
C73 C78 H78 119.00 ?
C77 C78 H78 119.00 ?
C79 C80 H80 119.00 ?
C81 C80 H80 119.00 ?
C80 C81 H81 120.00 ?
C82 C81 H81 120.00 ?
C81 C82 H82 120.00 ?
C83 C82 H82 120.00 ?
C82 C83 H83 119.00 ?
C84 C83 H83 119.00 ?
C79 C84 H84 120.00 ?
C83 C84 H84 120.00 ?
C85 C86 H86 120.00 ?
C87 C86 H86 120.00 ?
C86 C87 H87 119.00 ?
C88 C87 H87 120.00 ?
C90 C89 H89 120.00 ?
C88 C89 H89 120.00 ?
C89 C90 H90 120.00 ?
C85 C90 H90 120.00 ?
C99 C98 H98 119.00 ?
C97 C98 H98 119.00 ?
C98 C99 H99 119.00 ?
C100 C99 H99 119.00 ?
C101 C100 H100 120.00 ?
C99 C100 H100 120.00 ?
C100 C101 H101 120.00 ?
C102 C101 H101 120.00 ?
C97 C102 H102 120.00 ?
C101 C102 H102 120.00 ?
C103 C104 H104 120.00 ?
C105 C104 H104 119.00 ?
C104 C105 H105 120.00 ?
C106 C105 H105 120.00 ?
C107 C106 H106 121.00 ?
C105 C106 H106 120.00 ?
C151 O7 C154 105.8(12) y
C106 C107 H107 119.00 ?
C108 C107 H107 120.00 ?
C103 C108 H108 119.00 ?
C107 C108 H108 119.00 ?
C111 C110 H110 120.00 ?
C109 C110 H110 120.00 ?
C110 C111 H111 120.00 ?
C112 C111 H111 120.00 ?
C113 C112 H112 120.00 ?
C111 C112 H112 120.00 ?
C112 C113 H113 119.00 ?
C114 C113 H113 120.00 ?
C109 C114 H114 121.00 ?
C113 C114 H114 121.00 ?
C115 C116 H116 120.00 ?
C117 C116 H116 120.00 ?
C116 C117 H117 120.00 ?
C118 C117 H117 120.00 ?
C117 C118 H118 120.00 ?
C119 C118 H118 120.00 ?
C120 C119 H119 120.00 ?
C118 C119 H119 120.00 ?
C119 C120 H120 120.00 ?
C115 C120 H120 120.00 ?
C123 C122 H122 119.00 ?
C121 C122 H122 119.00 ?
C124 C123 H123 120.00 ?
C122 C123 H123 120.00 ?
C125 C124 H124 120.00 ?
C123 C124 H124 120.00 ?
C124 C125 H125 121.00 ?
C126 C125 H125 121.00 ?
C125 C126 H126 119.00 ?
C121 C126 H126 119.00 ?
O1 C127 C128 109.9(8) y
C127 C128 C129 102.3(10) ?
C128 C129 C130 105.3(13) ?
O1 C130 C129 110.4(12) y
C155 O8 C158 108.2(12) y
C128 C127 H12B 110.00 ?
C128 C127 H12A 110.00 ?
H12A C127 H12B 108.00 ?
O1A C227 C228 109(3) y
O1 C127 H12A 110.00 ?
O1 C127 H12B 110.00 ?
C129 C128 H12C 111.00 ?
C129 C128 H12D 111.00 ?
C127 C128 H12C 111.00 ?
H12C C128 H12D 109.00 ?
C127 C128 H12D 111.00 ?
C227 C228 C229 101(2) ?
C130 C129 H12E 111.00 ?
C130 C129 H12F 111.00 ?
C128 C129 H12E 111.00 ?
H12E C129 H12F 109.00 ?
C128 C129 H12F 111.00 ?
C228 C229 C230 105(2) ?
C129 C130 H13A 110.00 ?
H13A C130 H13B 108.00 ?
O1A C230 C229 112(2) y
O1 C130 H13B 109.00 ?
O1 C130 H13A 109.00 ?
C129 C130 H13B 110.00 ?
H22A C227 H22B 108.00 ?
C228 C227 H22B 110.00 ?
O1A C227 H22A 110.00 ?
C228 C227 H22A 110.00 ?
O1A C227 H22B 110.00 ?
C229 C228 H22C 111.00 ?
H22C C228 H22D 109.00 ?
C227 C228 H22C 112.00 ?
C227 C228 H22D 112.00 ?
C229 C228 H22D 112.00 ?
H22E C229 H22F 109.00 ?
C230 C229 H22F 111.00 ?
C228 C229 H22F 111.00 ?
C230 C229 H22E 111.00 ?
C228 C229 H22E 110.00 ?
O1A C230 H23B 109.00 ?
C229 C230 H23B 109.00 ?
H23A C230 H23B 108.00 ?
C229 C230 H23A 109.00 ?
O1A C230 H23A 109.00 ?
O2 C131 C132 108(2) y
C131 C132 C133 107(2) ?
C132 C133 C134 103(2) ?
O2 C134 C133 105(2) y
C175 O13 C178 105.9(18) y
C132 C131 H13D 110.00 ?
C132 C131 H13C 110.00 ?
H13C C131 H13D 109.00 ?
O2A C231 C232 106(3) y
O2 C131 H13D 111.00 ?
O2 C131 H13C 110.00 ?
C133 C132 H13E 110.00 ?
C231 C232 C233 107(3) ?
C131 C132 H13F 110.00 ?
C131 C132 H13E 110.00 ?
H13E C132 H13F 109.00 ?
C133 C132 H13F 110.00 ?
C134 C133 H13H 111.00 ?
C132 C133 H13H 111.00 ?
H13G C133 H13H 109.00 ?
C134 C133 H13G 111.00 ?
C232 C233 C234 103(3) ?
C132 C133 H13G 111.00 ?
O2 C134 H13J 111.00 ?
C133 C134 H13I 111.00 ?
O2A C234 C233 107(3) y
H13I C134 H13J 109.00 ?
O2 C134 H13I 110.00 ?
C133 C134 H13J 110.00 ?
H23C C231 H23D 109.00 ?
C232 C231 H23D 110.00 ?
C232 C231 H23C 111.00 ?
O2A C231 H23C 110.00 ?
O2A C231 H23D 110.00 ?
C231 C232 H23F 111.00 ?
C231 C232 H23E 110.00 ?
C233 C232 H23F 111.00 ?
C233 C232 H23E 110.00 ?
H23E C232 H23F 108.00 ?
C232 C233 H23G 110.00 ?
C234 C233 H23G 111.00 ?
H23G C233 H23H 109.00 ?
C234 C233 H23H 112.00 ?
C232 C233 H23H 111.00 ?
H23I C234 H23J 108.00 ?
O2A C234 H23I 111.00 ?
C233 C234 H23I 110.00 ?
O2A C234 H23J 111.00 ?
C233 C234 H23J 110.00 ?
O3 C135 C136 109.9(17) y
C135 C136 C137 101.8(14) ?
C136 C137 C138 104(2) ?
O3 C138 C137 110.3(15) y
O3A C235 C236 107(2) y
C136 C135 H13K 110.00 ?
H13K C135 H13L 108.00 ?
O3 C135 H13K 110.00 ?
O3 C135 H13L 110.00 ?
C136 C135 H13L 110.00 ?
C137 C136 H13N 111.00 ?
C135 C136 H13N 112.00 ?
C135 C136 H13M 112.00 ?
C137 C136 H13M 111.00 ?
C235 C236 C237 101(2) ?
H13M C136 H13N 109.00 ?
C138 C137 H13P 111.00 ?
C236 C237 C238 106(2) ?
C138 C137 H13O 111.00 ?
C136 C137 H13O 111.00 ?
H13O C137 H13P 109.00 ?
C136 C137 H13P 111.00 ?
O3A C238 C237 112(2) y
C137 C138 H13Q 110.00 ?
C137 C138 H13R 109.00 ?
H13Q C138 H13R 108.00 ?
O3 C138 H13R 110.00 ?
O3 C138 H13Q 110.00 ?
O3A C235 H23K 110.00 ?
C236 C235 H23L 110.00 ?
H23K C235 H23L 109.00 ?
O3A C235 H23L 110.00 ?
C236 C235 H23K 111.00 ?
C235 C236 H23N 112.00 ?
H23M C236 H23N 110.00 ?
C237 C236 H23M 111.00 ?
C237 C236 H23N 112.00 ?
C235 C236 H23M 111.00 ?
H23O C237 H23P 109.00 ?
C238 C237 H23O 111.00 ?
C236 C237 H23P 110.00 ?
C236 C237 H23O 110.00 ?
C238 C237 H23P 111.00 ?
H23Q C238 H23R 108.00 ?
O3A C238 H23R 109.00 ?
C237 C238 H23Q 109.00 ?
C237 C238 H23R 109.00 ?
O3A C238 H23Q 110.00 ?
O5 C143 C144 107.0(13) y
C143 C144 C145 101.1(15) ?
C144 C145 C146 105.7(17) ?
O5 C146 C145 111.2(12) y
O5A C243 C244 106.9(10) y
C144 C143 H14H 110.00 ?
O5 C143 H14G 110.00 ?
C144 C143 H14G 110.00 ?
O5 C143 H14H 110.00 ?
H14G C143 H14H 109.00 ?
C143 C144 H14I 112.00 ?
C143 C144 H14J 112.00 ?
C145 C144 H14J 112.00 ?
C145 C144 H14I 112.00 ?
C243 C244 C245 100.9(15) ?
H14I C144 H14J 109.00 ?
C146 C145 H14L 111.00 ?
H14K C145 H14L 109.00 ?
C244 C245 C246 103.3(15) ?
C146 C145 H14K 111.00 ?
C144 C145 H14K 111.00 ?
C144 C145 H14L 111.00 ?
C145 C146 H14N 109.00 ?
O5A C246 C245 105.6(12) y
O5 C146 H14N 109.00 ?
O5 C146 H14M 109.00 ?
H14M C146 H14N 108.00 ?
C145 C146 H14M 109.00 ?
O5A C243 H24H 110.00 ?
C244 C243 H24G 110.00 ?
C244 C243 H24H 110.00 ?
H24G C243 H24H 108.00 ?
O5A C243 H24G 110.00 ?
C243 C244 H24J 112.00 ?
C245 C244 H24I 112.00 ?
H24I C244 H24J 109.00 ?
C243 C244 H24I 112.00 ?
C245 C244 H24J 112.00 ?
C244 C245 H24L 111.00 ?
C246 C245 H24K 111.00 ?
C244 C245 H24K 111.00 ?
C246 C245 H24L 111.00 ?
H24K C245 H24L 109.00 ?
C245 C246 H24N 111.00 ?
C245 C246 H24M 111.00 ?
O5A C246 H24M 111.00 ?
H24M C246 H24N 109.00 ?
O5A C246 H24N 111.00 ?
O6 C147 C148 109.9(9) y
C147 C148 C149 101.8(10) ?
C148 C149 C150 104.9(12) ?
O6 C150 C149 112(2) y
C148 C147 H14P 110.00 ?
C148 C147 H14O 110.00 ?
O6 C147 H14P 110.00 ?
O6 C147 H14O 110.00 ?
O6A C247 C248 109.7(19) y
H14O C147 H14P 108.00 ?
C149 C148 H14Q 111.00 ?
C149 C148 H14R 112.00 ?
C147 C148 H14Q 111.00 ?
H14Q C148 H14R 109.00 ?
C147 C148 H14R 111.00 ?
C247 C248 C249 102(2) ?
C150 C149 H14T 111.00 ?
C150 C149 H14S 111.00 ?
C148 C149 H14S 111.00 ?
H14S C149 H14T 109.00 ?
C148 C149 H14T 111.00 ?
C248 C249 C250 105(2) ?
C149 C150 H15B 109.00 ?
O6 C150 H15B 109.00 ?
O6 C150 H15A 109.00 ?
C149 C150 H15A 109.00 ?
H15A C150 H15B 108.00 ?
O6A C250 C249 112(3) y
H24A C247 H24B 108.00 ?
O6A C247 H24A 110.00 ?
C248 C247 H24B 110.00 ?
C248 C247 H24A 110.00 ?
O6A C247 H24B 110.00 ?
H24C C248 H24D 109.00 ?
C247 C248 H24D 111.00 ?
C249 C248 H24C 112.00 ?
C247 C248 H24C 111.00 ?
C249 C248 H24D 112.00 ?
C248 C249 H24F 111.00 ?
C250 C249 H24E 111.00 ?
C250 C249 H24F 111.00 ?
H24E C249 H24F 109.00 ?
C248 C249 H24E 111.00 ?
O6A C250 H25A 109.00 ?
O6A C250 H25B 110.00 ?
C249 C250 H25A 109.00 ?
H25A C250 H25B 108.00 ?
C249 C250 H25B 109.00 ?
O9 C159 C160 107.7(14) y
C159 C160 C161 101.9(17) ?
C160 C161 C162 105.7(15) ?
O9 C162 C161 112(2) y
C160 C159 H15S 110.00 ?
H15S C159 H15T 109.00 ?
O9 C159 H15T 110.00 ?
O9A C259 C260 107.8(18) y
C160 C159 H15T 110.00 ?
O9 C159 H15S 110.00 ?
C159 C160 H16A 112.00 ?
C161 C160 H16A 111.00 ?
C161 C160 H16B 111.00 ?
H16A C160 H16B 109.00 ?
C159 C160 H16B 111.00 ?
C259 C260 C261 96(2) ?
H16C C161 H16D 109.00 ?
C260 C261 C262 117(3) ?
C162 C161 H16D 110.00 ?
C162 C161 H16C 111.00 ?
C160 C161 H16D 111.00 ?
C160 C161 H16C 111.00 ?
O9 C162 H16F 109.00 ?
C161 C162 H16F 110.00 ?
C161 C162 H16E 109.00 ?
O9 C162 H16E 109.00 ?
O9A C262 C261 100(3) y
H16E C162 H16F 108.00 ?
C260 C259 H25C 110.00 ?
C260 C259 H25D 110.00 ?
H25C C259 H25D 108.00 ?
O9A C259 H25C 110.00 ?
O9A C259 H25D 110.00 ?
H26A C260 H26B 110.00 ?
C261 C260 H26B 113.00 ?
C259 C260 H26A 113.00 ?
C259 C260 H26B 113.00 ?
C261 C260 H26A 112.00 ?
C260 C261 H26D 108.00 ?
C262 C261 H26D 108.00 ?
C262 C261 H26C 108.00 ?
C260 C261 H26C 108.00 ?
H26C C261 H26D 108.00 ?
H26E C262 H26F 109.00 ?
C261 C262 H26F 112.00 ?
O9A C262 H26F 112.00 ?
C261 C262 H26E 112.00 ?
O9A C262 H26E 112.00 ?
O10 C163 C164 108.6(16) y
C163 C164 C165 101.6(16) ?
C164 C165 C166 106.3(19) ?
O10 C166 C165 111.8(18) y
O10A C263 C264 108(3) y
H16G C163 H16H 108.00 ?
C164 C163 H16H 110.00 ?
O10 C163 H16G 110.00 ?
C164 C163 H16G 110.00 ?
O10 C163 H16H 110.00 ?
C165 C164 H16J 111.00 ?
C163 C164 H16J 111.00 ?
C163 C164 H16I 111.00 ?
C263 C264 C265 102(3) ?
H16I C164 H16J 109.00 ?
C165 C164 H16I 111.00 ?
C264 C265 C266 106(3) ?
C166 C165 H16K 111.00 ?
C164 C165 H16L 110.00 ?
C166 C165 H16L 111.00 ?
H16K C165 H16L 109.00 ?
C164 C165 H16K 110.00 ?
O10 C166 H16M 109.00 ?
H16M C166 H16N 108.00 ?
C165 C166 H16N 109.00 ?
O10A C266 C265 111(3) y
C165 C166 H16M 109.00 ?
O10 C166 H16N 109.00 ?
H26G C263 H26H 109.00 ?
O10A C263 H26H 110.00 ?
C264 C263 H26H 110.00 ?
O10A C263 H26G 110.00 ?
C264 C263 H26G 110.00 ?
C263 C264 H26I 111.00 ?
H26I C264 H26J 109.00 ?
C263 C264 H26J 112.00 ?
C265 C264 H26I 111.00 ?
C265 C264 H26J 111.00 ?
C264 C265 H26L 111.00 ?
H26K C265 H26L 109.00 ?
C266 C265 H26L 110.00 ?
C264 C265 H26K 111.00 ?
C266 C265 H26K 111.00 ?
O10A C266 H26M 109.00 ?
H26M C266 H26N 108.00 ?
C265 C266 H26N 110.00 ?
C265 C266 H26M 110.00 ?
O10A C266 H26N 109.00 ?
O11 C167 C168 109.1(14) y
C167 C168 C169 102.5(15) ?
C168 C169 C170 105.5(16) ?
O11 C170 C169 110.8(16) y
O11 C167 H16P 110.00 ?
C168 C167 H16O 110.00 ?
H16O C167 H16P 108.00 ?
C168 C167 H16P 110.00 ?
O11A C267 C270 109(3) y
O11 C167 H16O 110.00 ?
C169 C168 H16R 111.00 ?
C167 C168 H16R 111.00 ?
C169 C168 H16Q 111.00 ?
C269 C268 C270 105(3) ?
H16Q C168 H16R 109.00 ?
C167 C168 H16Q 111.00 ?
C170 C169 H16T 111.00 ?
O11A C269 C268 111(4) y
C168 C169 H16S 111.00 ?
C170 C169 H16S 111.00 ?
C168 C169 H16T 111.00 ?
H16S C169 H16T 109.00 ?
H17A C170 H17B 108.00 ?
C169 C170 H17A 109.00 ?
O11 C170 H17B 109.00 ?
C267 C270 C268 103(3) ?
C169 C170 H17B 110.00 ?
O11 C170 H17A 109.00 ?
C270 C267 H26O 110.00 ?
C270 C267 H26P 110.00 ?
O11A C267 H26O 110.00 ?
H26O C267 H26P 108.00 ?
O11A C267 H26P 110.00 ?
C269 C268 H26R 110.00 ?
C270 C268 H26R 110.00 ?
H26Q C268 H26R 109.00 ?
C270 C268 H26Q 111.00 ?
C269 C268 H26Q 111.00 ?
O11A C269 H26S 109.00 ?
C268 C269 H26T 110.00 ?
C268 C269 H26S 109.00 ?
H26S C269 H26T 108.00 ?
O11A C269 H26T 110.00 ?
H27A C270 H27B 109.00 ?
C268 C270 H27B 111.00 ?
C267 C270 H27A 111.00 ?
C268 C270 H27A 111.00 ?
C267 C270 H27B 111.00 ?
O12 C171 C172 109(2) y
C171 C172 C173 102.5(19) ?
C172 C173 C174 105(2) ?
O12 C174 C173 110(2) y
O12 C171 H17D 110.00 ?
H17C C171 H17D 108.00 ?
O12A C271 C272 109(4) y
C172 C171 H17C 110.00 ?
O12 C171 H17C 110.00 ?
C172 C171 H17D 110.00 ?
C171 C172 H17E 111.00 ?
H17E C172 H17F 109.00 ?
C173 C172 H17F 111.00 ?
C171 C172 H17F 111.00 ?
C173 C172 H17E 111.00 ?
C271 C272 C273 103(3) ?
H17G C173 H17H 109.00 ?
C272 C273 C274 105(3) ?
C174 C173 H17H 111.00 ?
C174 C173 H17G 111.00 ?
C172 C173 H17H 111.00 ?
C172 C173 H17G 111.00 ?
C173 C174 H17I 110.00 ?
C173 C174 H17J 110.00 ?
O12 C174 H17J 110.00 ?
O12 C174 H17I 110.00 ?
H17I C174 H17J 108.00 ?
O12A C274 C273 110(3) y
O4 C139 C140 113.0(15) y
O4A C140 C141 60.8(16) y
O4A C140 C139 134(2) y
C139 C140 C141 102.7(14) ?
O4A C141 C142 131.7(19) y
C140 C141 C142 100.3(13) ?
O4 C142 C141 104.5(15) y
C272 C271 H27C 110.00 ?
H27C C271 H27D 108.00 ?
O12A C271 H27D 110.00 ?
C272 C271 H27D 110.00 ?
O12A C271 H27C 109.00 ?
C273 C272 H27E 111.00 ?
C271 C272 H27F 112.00 ?
C273 C272 H27F 111.00 ?
H27E C272 H27F 109.00 ?
C271 C272 H27E 111.00 ?
H27G C273 H27H 109.00 ?
C272 C273 H27G 110.00 ?
C274 C273 H27H 111.00 ?
C274 C273 H27G 111.00 ?
C272 C273 H27H 111.00 ?
C273 C274 H27I 110.00 ?
H27I C274 H27J 108.00 ?
O12A C274 H27J 110.00 ?
O12A C274 H27I 109.00 ?
C273 C274 H27J 110.00 ?
O4 C139 H13T 109.00 ?
O4 C139 H13S 109.00 ?
C140 C139 H13T 109.00 ?
H13S C139 H13T 108.00 ?
C140 C139 H13S 109.00 ?
C141 C140 H14A 111.00 ?
C141 C140 H14B 111.00 ?
O4A C140 H14B 52.00 ?
C139 C140 H14B 111.00 ?
H14A C140 H14B 109.00 ?
O4A C140 H14A 115.00 ?
C139 C140 H14A 111.00 ?
H14C C141 H14D 109.00 ?
C142 C141 H14D 112.00 ?
C140 C141 H14C 112.00 ?
C142 C141 H14C 112.00 ?
O4A C141 H14C 72.00 ?
O4A C141 H14D 112.00 ?
C140 C141 H14D 112.00 ?
C141 C142 H14E 111.00 ?
C141 C142 H14F 111.00 ?
O4 C142 H14E 111.00 ?
H14E C142 H14F 109.00 ?
O4 C142 H14F 111.00 ?
O7 C151 C152 106.6(12) y
C151 C152 C153 101.2(13) ?
C152 C153 C154 108.5(14) ?
O7 C154 C153 106.7(13) y
O7 C151 H15D 111.00 ?
C152 C151 H15D 110.00 ?
H15C C151 H15D 109.00 ?
C152 C151 H15C 110.00 ?
O7 C151 H15C 110.00 ?
C151 C152 H15F 111.00 ?
C153 C152 H15F 111.00 ?
H15E C152 H15F 109.00 ?
C151 C152 H15E 112.00 ?
C153 C152 H15E 112.00 ?
C154 C153 H15G 110.00 ?
C152 C153 H15G 110.00 ?
C152 C153 H15H 110.00 ?
H15G C153 H15H 108.00 ?
C154 C153 H15H 110.00 ?
O7 C154 H15J 110.00 ?
C153 C154 H15J 110.00 ?
H15I C154 H15J 109.00 ?
C153 C154 H15I 110.00 ?
O7 C154 H15I 110.00 ?
O8 C155 C156 104.5(12) y
C155 C156 C157 106.3(13) ?
C156 C157 C158 110.5(17) ?
O8 C158 C157 108.1(15) y
O8 C155 H15K 111.00 ?
O8 C155 H15L 111.00 ?
C156 C155 H15L 111.00 ?
H15K C155 H15L 109.00 ?
C156 C155 H15K 111.00 ?
C155 C156 H15N 110.00 ?
C157 C156 H15M 110.00 ?
C157 C156 H15N 110.00 ?
H15M C156 H15N 109.00 ?
C155 C156 H15M 110.00 ?
C156 C157 H15P 110.00 ?
C158 C157 H15O 109.00 ?
C156 C157 H15O 110.00 ?
H15O C157 H15P 108.00 ?
C158 C157 H15P 110.00 ?
O8 C158 H15Q 110.00 ?
O8 C158 H15R 110.00 ?
C157 C158 H15R 110.00 ?
H15Q C158 H15R 108.00 ?
C157 C158 H15Q 110.00 ?
O13 C175 C176 109.0(17) y
C175 C176 C177 102.3(16) ?
C176 C177 C178 105.9(16) ?
O13 C178 C177 110.9(18) y
O13 C175 H17K 110.00 ?
O13 C175 H17L 110.00 ?
C176 C175 H17K 110.00 ?
C176 C175 H17L 110.00 ?
H17K C175 H17L 108.00 ?
C175 C176 H17M 111.00 ?
C175 C176 H17N 112.00 ?
C177 C176 H17M 111.00 ?
C177 C176 H17N 111.00 ?
H17M C176 H17N 109.00 ?
C176 C177 H17O 111.00 ?
C176 C177 H17P 111.00 ?
C178 C177 H17O 110.00 ?
C178 C177 H17P 111.00 ?
H17O C177 H17P 109.00 ?
O13 C178 H17Q 110.00 ?
O13 C178 H17R 109.00 ?
C177 C178 H17Q 109.00 ?
C177 C178 H17R 109.00 ?
H17Q C178 H17R 108.00 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C130 1.416(16) y
O1 C127 1.423(8) y
O1A C230 1.41(4) y
O1A C227 1.42(4) y
O2 C131 1.44(4) y
O2 C134 1.52(4) y
O2A C234 1.51(6) y
O2A C231 1.45(6) y
O3 C138 1.41(2) y
O3 C135 1.42(2) y
O3A C238 1.41(3) y
O3A C235 1.42(3) y
O5 C146 1.411(17) y
O5 C143 1.42(2) y
O5A C243 1.416(14) y
O5A C246 1.398(13) y
N1 C85 1.4105 y
N1 C1 1.4525 y
N1 C43 1.3948 y
O6 C150 1.41(2) y
O6 C147 1.411(16) y
O6A C250 1.40(4) y
O6A C247 1.41(3) y
O9 C159 1.42(2) y
O9 C162 1.41(3) y
O9A C259 1.42(3) y
O9A C262 1.50(4) y
O10 C166 1.41(3) y
O10 C163 1.42(3) y
O10A C266 1.41(4) y
O10A C263 1.43(5) y
O11 C170 1.41(2) y
O11 C167 1.42(2) y
O11A C267 1.42(5) y
O11A C269 1.41(7) y
O12 C171 1.42(3) y
O12 C174 1.42(4) y
O12A C271 1.43(7) y
O12A C274 1.42(4) y
C1 C2 1.387(9) ?
C1 C6 1.385(12) ?
C2 C3 1.385(12) ?
C3 C4 1.388(12) ?
O4 C142 1.40(3) y
C4 C5 1.395(10) ?
C4 C7 1.508(11) ?
O4 C139 1.36(3) y
O4A C141 1.40(3) y
O4A C140 1.10(3) y
C5 C6 1.379(12) ?
C7 C8 1.408(11) ?
C7 C12 1.399(11) ?
C8 C13 1.502(11) ?
C8 C9 1.401(11) ?
C9 C19 1.489(11) ?
C9 C10 1.412(11) ?
C10 C25 1.510(11) ?
C10 C11 1.395(11) ?
C11 C12 1.404(11) ?
C11 C31 1.498(11) ?
C12 C37 1.516(11) ?
C13 C14 1.379(13) ?
C13 C18 1.386(10) ?
C14 C15 1.403(17) ?
C15 C16 1.342(15) ?
C16 C17 1.352(14) ?
C17 C18 1.406(14) ?
C19 C20 1.402(12) ?
C19 C24 1.375(13) ?
C20 C21 1.384(15) ?
C21 C22 1.365(15) ?
C22 C23 1.355(16) ?
C23 C24 1.397(15) ?
C25 C26 1.391(11) ?
C25 C30 1.379(13) ?
C26 C27 1.379(15) ?
C27 C28 1.391(16) ?
C28 C29 1.342(16) ?
C29 C30 1.385(14) ?
C31 C32 1.357(11) ?
C31 C36 1.414(12) ?
C32 C33 1.391(14) ?
C33 C34 1.383(16) ?
C34 C35 1.365(15) ?
C35 C36 1.388(15) ?
C37 C42 1.389(11) ?
C37 C38 1.370(12) ?
C38 C39 1.384(14) ?
C39 C40 1.378(15) ?
C40 C41 1.347(14) ?
C41 C42 1.404(11) ?
C43 C44 1.398(11) ?
C43 C48 1.400(12) ?
C44 C45 1.389(11) ?
C45 C46 1.379(11) ?
C46 C49 1.503(11) ?
C46 C47 1.392(11) ?
C47 C48 1.380(11) ?
C49 C54 1.401(11) ?
C49 C50 1.418(12) ?
C50 C51 1.417(11) ?
C50 C55 1.480(11) ?
C51 C52 1.410(11) ?
C51 C61 1.494(13) ?
C52 C53 1.381(12) ?
C52 C67 1.506(11) ?
C53 C73 1.497(11) ?
C53 C54 1.423(11) ?
C54 C79 1.478(12) ?
C55 C60 1.383(13) ?
C55 C56 1.384(11) ?
C56 C57 1.376(14) ?
C57 C58 1.357(16) ?
C58 C59 1.357(16) ?
C59 C60 1.373(15) ?
C61 C66 1.394(13) ?
C61 C62 1.383(11) ?
C62 C63 1.401(14) ?
C63 C64 1.388(14) ?
C64 C65 1.367(15) ?
C65 C66 1.382(14) ?
C67 C68 1.397(10) ?
C67 C72 1.375(10) ?
C68 C69 1.372(12) ?
C69 C70 1.372(11) ?
C70 C71 1.367(11) ?
C71 C72 1.395(11) ?
C73 C78 1.386(10) ?
C73 C74 1.372(11) ?
C74 C75 1.397(14) ?
C75 C76 1.365(14) ?
C76 C77 1.378(15) ?
C77 C78 1.389(14) ?
C79 C84 1.398(12) ?
C79 C80 1.399(13) ?
C80 C81 1.371(14) ?
C81 C82 1.388(16) ?
C82 C83 1.345(17) ?
C83 C84 1.403(15) ?
C85 C86 1.378(11) ?
C85 C90 1.366(10) ?
C86 C87 1.381(11) ?
C87 C88 1.361(9) ?
C88 C96 1.503(11) ?
C88 C89 1.382(11) ?
C89 C90 1.399(11) ?
C91 C92 1.409(11) ?
C91 C97 1.490(12) ?
C91 C96 1.405(12) ?
C92 C93 1.395(12) ?
C92 C103 1.488(12) ?
C93 C94 1.393(12) ?
C93 C109 1.529(11) ?
C94 C115 1.514(12) ?
C94 C95 1.403(11) ?
C95 C96 1.406(12) ?
C95 C121 1.490(12) ?
C97 C98 1.389(10) ?
C97 C102 1.385(12) ?
C98 C99 1.356(13) ?
C99 C100 1.357(14) ?
C100 C101 1.372(11) ?
C101 C102 1.388(13) ?
C2 H2 0.9500 ?
C3 H3 0.9500 ?
C103 C108 1.400(11) ?
C103 C104 1.395(11) ?
C104 C105 1.397(13) ?
O4A H14B 0.9200 ?
C5 H5 0.9500 ?
C105 C106 1.390(12) ?
C6 H6 0.9500 ?
C106 C107 1.387(11) ?
C107 C108 1.381(12) ?
C109 C110 1.380(12) ?
C109 C114 1.378(11) ?
C110 C111 1.377(12) ?
C111 C112 1.369(17) ?
C112 C113 1.323(17) ?
C113 C114 1.413(14) ?
C14 H14 0.9500 ?
C115 C116 1.372(12) ?
C15 H15 0.9500 ?
C115 C120 1.379(10) ?
C16 H16 0.9500 ?
C116 C117 1.398(14) ?
C117 C118 1.358(15) ?
C17 H17 0.9500 ?
C18 H18 0.9500 ?
C118 C119 1.360(15) ?
C119 C120 1.405(14) ?
C20 H20 0.9500 ?
C121 C126 1.361(10) ?
C121 C122 1.365(12) ?
C21 H21 0.9500 ?
C22 H22 0.9500 ?
C122 C123 1.389(16) ?
C123 C124 1.367(16) ?
C23 H23 0.9500 ?
C124 C125 1.354(16) ?
C24 H24 0.9500 ?
C125 C126 1.406(14) ?
C26 H26 0.9500 ?
C27 H27 0.9500 ?
C28 H28 0.9500 ?
C29 H29 0.9500 ?
C30 H30 0.9500 ?
C32 H32 0.9500 ?
C33 H33 0.9500 ?
C34 H34 0.9500 ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C38 H38 0.9500 ?
C39 H39 0.9500 ?
C40 H40 0.9500 ?
C41 H41 0.9500 ?
C42 H42 0.9500 ?
C44 H44 0.9500 ?
C45 H45 0.9500 ?
C47 H47 0.9500 ?
C48 H48 0.9500 ?
C56 H56 0.9500 ?
C57 H57 0.9500 ?
C58 H58 0.9500 ?
C59 H59 0.9500 ?
C60 H60 0.9500 ?
C62 H62 0.9500 ?
C63 H63 0.9500 ?
C64 H64 0.9500 ?
C65 H65 0.9500 ?
C66 H66 0.9500 ?
C68 H68 0.9500 ?
C69 H69 0.9500 ?
C70 H70 0.9500 ?
C71 H71 0.9500 ?
C72 H72 0.9500 ?
C74 H74 0.9500 ?
C75 H75 0.9500 ?
C76 H76 0.9500 ?
C77 H77 0.9500 ?
C78 H78 0.9500 ?
C80 H80 0.9500 ?
C81 H81 0.9500 ?
C82 H82 0.9500 ?
C83 H83 0.9500 ?
C84 H84 0.9500 ?
C86 H86 0.9500 ?
C87 H87 0.9500 ?
C89 H89 0.9500 ?
C90 H90 0.9500 ?
C98 H98 0.9500 ?
C99 H99 0.9500 ?
C100 H100 0.9500 ?
C101 H101 0.9500 ?
C102 H102 0.9500 ?
C104 H104 0.9500 ?
C105 H105 0.9500 ?
C106 H106 0.9500 ?
O7 C151 1.419(19) y
O7 C154 1.395(18) y
C107 H107 0.9500 ?
C108 H108 0.9500 ?
C110 H110 0.9500 ?
C111 H111 0.9500 ?
C112 H112 0.9500 ?
C113 H113 0.9500 ?
C114 H114 0.9500 ?
C116 H116 0.9500 ?
C117 H117 0.9500 ?
C118 H118 0.9500 ?
C119 H119 0.9500 ?
C120 H120 0.9500 ?
C122 H122 0.9500 ?
C123 H123 0.9500 ?
C124 H124 0.9500 ?
C125 H125 0.9500 ?
C126 H126 0.9500 ?
C127 C128 1.529(15) ?
C128 C129 1.54(2) ?
C129 C130 1.44(2) ?
O8 C158 1.49(3) y
O8 C155 1.407(18) y
C227 C228 1.53(4) ?
C127 H12A 0.9900 ?
C127 H12B 0.9900 ?
C228 C229 1.54(4) ?
C128 H12C 0.9900 ?
C128 H12D 0.9900 ?
C129 H12E 0.9900 ?
C129 H12F 0.9900 ?
C229 C230 1.44(4) ?
C130 H13B 0.9900 ?
C130 H13A 0.9900 ?
C227 H22A 0.9900 ?
C227 H22B 0.9900 ?
C228 H22D 0.9900 ?
C228 H22C 0.9900 ?
C229 H22E 0.9900 ?
C229 H22F 0.9900 ?
C230 H23B 0.9900 ?
C230 H23A 0.9900 ?
C131 C132 1.47(4) ?
C132 C133 1.53(4) ?
C133 C134 1.47(4) ?
O13 C175 1.42(3) y
O13 C178 1.42(3) y
C231 C232 1.46(6) ?
C131 H13D 0.9900 ?
C131 H13C 0.9900 ?
C132 H13F 0.9900 ?
C132 H13E 0.9900 ?
C232 C233 1.53(5) ?
C133 H13G 0.9900 ?
C133 H13H 0.9900 ?
C233 C234 1.46(6) ?
C134 H13I 0.9900 ?
C134 H13J 0.9900 ?
C231 H23D 0.9900 ?
C231 H23C 0.9800 ?
C232 H23E 0.9900 ?
C232 H23F 0.9900 ?
C233 H23H 0.9800 ?
C233 H23G 0.9900 ?
C234 H23J 0.9900 ?
C234 H23I 0.9900 ?
C135 C136 1.53(4) ?
C136 C137 1.55(4) ?
C137 C138 1.44(3) ?
C135 H13L 0.9900 ?
C135 H13K 0.9900 ?
C235 C236 1.54(4) ?
C136 H13N 0.9900 ?
C136 H13M 0.9900 ?
C236 C237 1.55(5) ?
C137 H13O 0.9900 ?
C137 H13P 0.9900 ?
C237 C238 1.44(3) ?
C138 H13Q 0.9900 ?
C138 H13R 0.9900 ?
C235 H23L 0.9900 ?
C235 H23K 0.9900 ?
C236 H23N 0.9800 ?
C236 H23M 0.9900 ?
C237 H23P 0.9900 ?
C237 H23O 0.9900 ?
C238 H23Q 0.9900 ?
C238 H23R 0.9900 ?
C143 C144 1.55(2) ?
C144 C145 1.55(3) ?
C145 C146 1.44(2) ?
C243 C244 1.55(2) ?
C143 H14H 0.9900 ?
C143 H14G 0.9900 ?
C144 H14J 0.9900 ?
C144 H14I 0.9900 ?
C244 C245 1.55(2) ?
C145 H14K 0.9900 ?
C245 C246 1.55(3) ?
C145 H14L 0.9900 ?
C146 H14N 0.9900 ?
C146 H14M 0.9900 ?
C243 H24H 0.9900 ?
C243 H24G 0.9900 ?
C244 H24I 0.9900 ?
C244 H24J 0.9900 ?
C245 H24L 0.9900 ?
C245 H24K 0.9900 ?
C246 H24M 0.9900 ?
C246 H24N 0.9900 ?
C147 C148 1.535(15) ?
C148 C149 1.54(2) ?
C149 C150 1.44(3) ?
C147 H14P 0.9900 ?
C247 C248 1.53(3) ?
C147 H14O 0.9900 ?
C248 C249 1.54(3) ?
C148 H14R 0.9900 ?
C148 H14Q 0.9900 ?
C249 C250 1.44(5) ?
C149 H14S 0.9900 ?
C149 H14T 0.9900 ?
C150 H15B 0.9900 ?
C150 H15A 0.9900 ?
C247 H24B 0.9900 ?
C247 H24A 0.9900 ?
C248 H24C 0.9900 ?
C248 H24D 0.9900 ?
C249 H24F 0.9900 ?
C249 H24E 0.9900 ?
C250 H25B 0.9900 ?
C250 H25A 0.9900 ?
C159 C160 1.54(3) ?
C160 C161 1.54(3) ?
C161 C162 1.44(4) ?
C259 C260 1.54(3) ?
C159 H15S 0.9900 ?
C159 H15T 0.9900 ?
C160 H16A 0.9900 ?
C260 C261 1.40(5) ?
C160 H16B 0.9900 ?
C261 C262 1.47(5) ?
C161 H16C 0.9900 ?
C161 H16D 0.9900 ?
C162 H16F 0.9800 ?
C162 H16E 0.9900 ?
C259 H25D 0.9900 ?
C259 H25C 0.9900 ?
C260 H26B 0.9900 ?
C260 H26A 0.9900 ?
C261 H26C 0.9900 ?
C261 H26D 0.9800 ?
C262 H26E 0.9900 ?
C262 H26F 0.9900 ?
C163 C164 1.54(3) ?
C164 C165 1.54(3) ?
C165 C166 1.44(3) ?
C263 C264 1.53(6) ?
C163 H16G 0.9900 ?
C163 H16H 0.9900 ?
C164 H16J 0.9900 ?
C164 H16I 0.9900 ?
C264 C265 1.54(6) ?
C165 H16L 0.9900 ?
C165 H16K 0.9900 ?
C265 C266 1.44(6) ?
C166 H16N 0.9900 ?
C166 H16M 0.9900 ?
C263 H26G 0.9900 ?
C263 H26H 0.9900 ?
C264 H26I 1.0000 ?
C264 H26J 0.9900 ?
C265 H26L 0.9900 ?
C265 H26K 0.9900 ?
C266 H26M 0.9900 ?
C266 H26N 0.9900 ?
C167 C168 1.54(2) ?
C168 C169 1.54(3) ?
C169 C170 1.44(3) ?
C267 C270 1.54(5) ?
C167 H16O 0.9900 ?
C167 H16P 0.9900 ?
C168 H16Q 0.9900 ?
C268 C270 1.55(7) ?
C168 H16R 0.9900 ?
C268 C269 1.44(7) ?
C169 H16T 0.9900 ?
C169 H16S 0.9900 ?
C170 H17B 0.9900 ?
C170 H17A 0.9900 ?
C267 H26P 0.9900 ?
C267 H26O 0.9900 ?
C268 H26R 0.9900 ?
C268 H26Q 0.9900 ?
C269 H26S 0.9900 ?
C269 H26T 0.9900 ?
C270 H27B 0.9900 ?
C270 H27A 0.9900 ?
C171 C172 1.53(3) ?
C172 C173 1.54(4) ?
C173 C174 1.44(4) ?
C171 H17D 0.9900 ?
C271 C272 1.53(6) ?
C171 H17C 0.9900 ?
C172 H17E 0.9900 ?
C272 C273 1.55(6) ?
C172 H17F 0.9900 ?
C173 H17H 0.9900 ?
C173 H17G 0.9900 ?
C273 C274 1.44(4) ?
C174 H17J 0.9900 ?
C174 H17I 0.9900 ?
C139 C140 1.36(2) ?
C140 C141 1.55(2) ?
C141 C142 1.50(3) ?
C271 H27D 0.9900 ?
C271 H27C 0.9900 ?
C272 H27E 0.9900 ?
C272 H27F 0.9900 ?
C273 H27G 0.9900 ?
C273 H27H 0.9900 ?
C274 H27I 0.9900 ?
C274 H27J 0.9900 ?
C139 H13S 0.9900 ?
C139 H13T 0.9900 ?
C140 H14B 0.9900 ?
C140 H14A 0.9900 ?
C141 H14D 0.9900 ?
C141 H14C 0.9900 ?
C142 H14E 0.9900 ?
C142 H14F 0.9900 ?
C151 C152 1.532(19) ?
C152 C153 1.47(3) ?
C153 C154 1.48(2) ?
C151 H15C 0.9900 ?
C151 H15D 0.9900 ?
C152 H15F 0.9900 ?
C152 H15E 0.9900 ?
C153 H15G 0.9900 ?
C153 H15H 0.9900 ?
C154 H15I 0.9900 ?
C154 H15J 0.9900 ?
C155 C156 1.52(2) ?
C156 C157 1.42(2) ?
C157 C158 1.35(2) ?
C155 H15K 0.9900 ?
C155 H15L 0.9900 ?
C156 H15N 0.9900 ?
C156 H15M 0.9900 ?
C157 H15O 0.9900 ?
C157 H15P 0.9900 ?
C158 H15R 0.9900 ?
C158 H15Q 0.9900 ?
C175 C176 1.53(3) ?
C176 C177 1.54(3) ?
C177 C178 1.44(3) ?
C175 H17K 0.9900 ?
C175 H17L 0.9900 ?
C176 H17M 0.9900 ?
C176 H17N 0.9900 ?
C177 H17O 0.9900 ?
C177 H17P 0.9900 ?
C178 H17Q 0.9900 ?
C178 H17R 0.9900 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O1 C87 3.416(9) .
O1 C86 3.410(10) .
O5A C161 3.19(2) .
O7 C244 3.05(2) .
O7 C144 3.30(2) .
O9A C42 3.36(3) .
O9A C5 3.27(2) .
O1 H86 2.8500 .
O1 H87 2.8600 .
O1 H70 2.7700 2_464
O1A H70 2.8500 2_464
O3 H16 2.9200 .
O3 H17O 2.8900 .
O3A H106 2.8500 2_565
O4 H26 2.9200 1_545
O4 H20 2.9100 1_545
O4A H3 2.8500 1_545
O5 H27 2.7600 1_545
O5A H16D 2.5800 .
O6 H2 2.8900 .
O7 H14I 2.5600 .
O7 H21 2.7100 1_545
O7 H24J 2.3800 .
O9 H27E 2.7000 1_455
O9 H42 2.7900 .
O9A H5 2.4300 .
O9A H42 2.4600 .
O11 H62 2.7500 1_545
C2 C150 3.48(3) .
C2 C44 3.100(11) .
C3 C18 3.555(12) .
C3 C13 3.033(12) .
C3 C14 3.360(14) .
C4 C18 3.236(11) .
C4 C42 3.565(12) .
C5 C42 3.370(12) .
C5 C37 3.414(11) .
C5 O9A 3.27(2) .
C6 C86 3.334(14) .
C13 C24 3.598(13) .
C13 C20 3.389(12) .
C13 C3 3.033(12) .
C14 C19 3.324(14) .
C14 C20 3.247(16) .
C14 C3 3.360(14) .
C18 C3 3.555(12) .
C18 C4 3.236(11) .
C19 C14 3.324(14) .
C19 C26 3.277(12) .
C20 C13 3.389(12) .
C20 C243 3.589(13) 1_565
C20 C26 3.495(14) .
C20 C14 3.247(16) .
C22 C267 3.57(4) 1_465
C23 C246 3.513(15) .
C24 C25 3.376(12) .
C24 C13 3.598(13) .
C25 C32 3.307(11) .
C25 C24 3.376(12) .
C26 C20 3.495(14) .
C26 C19 3.277(12) .
C28 C148 3.424(18) 1_455
C28 C270 3.40(3) 1_465
C29 C148 3.439(17) 1_455
C29 C248 3.45(2) 1_455
C30 C31 3.300(12) .
C31 C38 3.173(13) .
C31 C30 3.300(12) .
C32 C25 3.307(11) .
C32 C38 3.481(13) .
C33 C124 3.571(16) 1_465
C34 C125 3.527(17) 1_465
C34 C124 3.471(16) 1_465
C36 C271 3.55(4) 1_455
C36 C37 3.240(13) .
C36 C42 3.468(13) .
C37 C36 3.240(13) .
C37 C5 3.414(11) .
C38 C31 3.173(13) .
C38 C32 3.481(13) .
C42 C5 3.370(12) .
C42 C4 3.565(12) .
C42 C36 3.468(13) .
C42 O9A 3.36(3) .
C44 C2 3.100(11) .
C45 C80 3.469(12) .
C45 C79 3.042(11) .
C45 C84 3.507(12) .
C46 C84 3.239(12) .
C46 C56 3.207(12) .
C47 C60 3.539(13) .
C47 C55 3.054(11) .
C47 C56 3.368(11) .
C48 C90 3.127(12) .
C55 C62 3.200(11) .
C55 C47 3.054(11) .
C56 C46 3.207(12) .
C56 C47 3.368(11) .
C57 C247 3.55(2) .
C57 C248 3.53(3) .
C60 C61 3.216(11) .
C60 C47 3.539(13) .
C61 C68 3.150(12) .
C61 C60 3.216(11) .
C62 C68 3.546(12) .
C62 C55 3.200(11) .
C66 C67 3.161(13) .
C66 C68 3.546(13) .
C67 C74 3.098(13) .
C67 C66 3.161(13) .
C68 C74 3.539(14) .
C68 C61 3.150(12) .
C68 C66 3.546(13) .
C68 C62 3.546(12) .
C69 C98 3.499(11) 2_565
C71 C107 3.562(11) 2_555
C72 C73 3.148(12) .
C72 C74 3.512(13) .
C72 C78 3.543(12) .
C73 C80 3.196(12) .
C73 C72 3.148(12) .
C74 C72 3.512(13) .
C74 C67 3.098(13) .
C74 C68 3.539(14) .
C77 C153 3.56(2) .
C78 C79 3.268(11) .
C78 C72 3.543(12) .
C79 C78 3.268(11) .
C79 C45 3.042(11) .
C80 C45 3.469(12) .
C80 C73 3.196(12) .
C81 C152 3.596(17) .
C84 C46 3.239(12) .
C84 C45 3.507(12) .
C86 C130 3.592(15) .
C86 C6 3.334(14) .
C86 C234 3.60(5) .
C86 O1 3.410(10) .
C87 C122 3.507(13) .
C87 C97 3.244(11) .
C87 C98 3.306(12) .
C87 O1 3.416(9) .
C88 C122 3.201(13) .
C88 C102 3.306(13) .
C88 C98 3.452(12) .
C89 C102 3.522(13) .
C89 C121 3.350(13) .
C89 C97 3.572(12) .
C90 C48 3.127(12) .
C97 C87 3.244(11) .
C97 C89 3.572(12) .
C97 C108 3.258(11) .
C98 C87 3.306(12) .
C98 C103 3.538(11) .
C98 C88 3.452(12) .
C98 C69 3.499(11) 2_464
C100 C156 3.578(18) .
C1 H86 2.7900 .
C1 H44 2.5200 .
C2 H23A 2.9200 .
C102 C108 3.548(11) .
C102 C88 3.306(13) .
C102 C89 3.522(13) .
C2 H44 2.6100 .
C2 H15A 2.8800 .
C2 H12E 2.8500 .
C3 H23A 2.8900 .
C103 C98 3.538(11) .
C3 H12E 3.0800 .
C103 C114 3.122(12) .
C104 C114 3.433(12) .
C4 H23A 3.0800 .
C104 C109 3.116(12) .
C5 H16E 2.8900 .
C6 H13A 2.9400 .
C7 H13T 3.0800 1_565
C107 C71 3.562(11) 2_454
C108 C97 3.258(11) .
C108 C102 3.548(11) .
C8 H3 3.0700 .
C109 C104 3.116(12) .
C109 C120 3.308(13) .
C110 C116 3.558(14) .
C10 H13T 3.0400 1_565
C110 C115 3.177(12) .
C10 H26F 2.9800 .
C11 H13T 2.9700 1_565
C11 H26F 3.0000 .
C12 H13T 3.0200 1_565
C13 H3 3.0300 .
C114 C103 3.122(12) .
C114 C104 3.433(12) .
C14 H3 3.0500 .
C14 H20 3.0800 .
C15 H23P 2.9800 .
C115 C110 3.177(12) .
C115 C126 3.324(11) .
C16 H23P 2.9900 .
C16 H17O 2.9800 .
C116 C121 3.256(14) .
C116 C110 3.558(14) .
C17 H44 2.9100 .
C18 H14N 2.8800 .
C120 C109 3.308(13) .
C20 H14 3.0700 .
C20 H24G 3.0100 1_565
C121 C116 3.256(14) .
C121 C89 3.350(13) .
C21 H14G 2.9900 1_565
C122 C87 3.507(13) .
C122 C88 3.201(13) .
C22 H26O 2.8300 1_465
C23 H16P 2.9600 1_465
C123 C234 3.51(4) .
C123 C233 3.45(3) .
C23 H26O 3.0500 1_465
C23 H24N 2.7000 .
C23 H14M 2.8200 .
C24 H24N 2.7500 .
C24 H14M 2.9500 .
C126 C115 3.324(11) .
C27 H26B 3.0000 1_565
C27 H27B 3.0700 1_465
C28 H14R 3.0000 1_455
C28 H27B 2.7100 1_465
C28 H24D 3.1000 1_455
C28 H14Q 3.0700 1_455
C28 H124 2.9900 1_465
C29 H24D 2.7700 1_455
C29 H14R 2.7300 1_455
C29 H125 2.9700 1_465
C29 H23C 2.9000 1_455
C130 C86 3.592(15) .
C34 H15L 2.9300 1_565
C38 H23B 2.8800 .
C39 H23B 2.9300 .
C39 H13B 2.9200 .
C40 H13B 2.8900 .
C41 H27D 2.9700 1_455
C41 H99 3.0200 .
C42 H5 2.8400 .
C43 H90 2.8200 .
C43 H2 2.9800 .
C43 H14D 3.0700 .
C144 O7 3.30(2) .
C44 H2 3.0200 .
C46 H56 3.0800 .
C47 H24E 3.0600 1_545
C148 C28 3.424(18) 1_655
C48 H90 2.8100 .
C148 C29 3.439(17) 1_655
C49 H84 3.0900 .
C49 H26Q 2.8900 .
C49 H23M 2.8600 .
C49 H13Q 2.7800 .
C50 H23M 2.9000 .
C50 H47 3.0400 .
C50 H16T 2.9500 .
C150 C2 3.48(3) .
C51 H26S 2.9200 .
C51 H23M 3.0800 .
C51 H16T 2.8800 .
C51 H68 3.0700 .
C52 H74 3.0500 .
C52 H26S 2.8100 .
C152 C81 3.596(17) .
C153 C77 3.56(2) .
C54 H23M 3.0400 .
C54 H45 2.8900 .
C54 H13Q 2.8300 .
C55 H47 2.8300 .
C55 H62 3.0400 .
C156 C100 3.578(18) .
C56 H24B 2.9500 .
C57 H24D 2.9400 .
C57 H14R 3.0900 .
C58 H13I 2.9000 .
C158 C235 3.32(3) 2_464
C159 C272 3.07(7) 1_455
C59 H26C 3.0800 1_655
C59 H14M 2.9900 1_655
C159 C271 3.11(5) 1_455
C60 H47 2.9700 .
C161 O5A 3.19(2) .
C61 H68 3.0100 .
C62 H68 3.0800 .
C62 H105 2.9900 2_565
C63 H23 3.0500 1_655
C63 H105 3.0800 2_565
C64 H16G 3.0900 2_565
C65 H14K 2.9600 1_655
C65 H16G 2.7400 2_565
C165 C274 3.17(4) .
C166 C274 3.19(4) .
C67 H74 3.0300 .
C67 H66 3.0800 .
C69 H98 2.9100 2_565
C70 H26L 2.8800 2_565
C70 H16H 2.9800 2_565
C70 H98 2.9500 2_565
C73 H72 3.0500 .
C73 H80 3.0400 .
C75 H17C 3.1000 2_465
C77 H15H 2.9700 .
C177 C245 3.53(3) .
C77 H13M 3.0500 1_545
C78 H13M 2.8500 1_545
C178 C245 3.48(3) .
C79 H45 2.7700 .
C80 H45 2.8700 .
C81 H24I 2.8300 .
C81 H15E 2.9100 .
C82 H14E 3.0200 .
C82 H24I 2.7500 .
C83 H14C 2.8700 .
C83 H25A 2.9900 1_545
C83 H23Q 2.9400 1_545
C83 H13N 2.8200 1_545
C84 H25A 2.9600 1_545
C84 H13N 2.9600 1_545
C84 H14T 2.9300 1_545
C84 H23Q 3.0000 1_545
C85 H6 2.6900 .
C85 H48 2.6600 .
C85 H23J 2.9500 .
C86 H22B 3.0200 .
C86 H13A 2.9900 .
C86 H23J 2.7400 .
C87 H26K 2.9300 .
C87 H22B 2.8400 .
C90 H14O 2.9500 1_545
C90 H48 2.7100 .
C91 H16J 3.0100 .
C91 H108 3.0800 .
C91 H12C 2.7900 1_545
C92 H114 3.0900 .
C92 H12C 2.9900 1_545
C92 H26M 2.9100 .
C93 H26M 2.8200 .
C93 H104 3.0800 .
C93 H22C 3.0600 1_545
C94 H26M 2.9900 .
C94 H22C 3.0000 1_545
C94 H110 3.0600 .
C96 H16J 3.0700 .
C96 H12C 2.9500 1_545
C97 H108 3.0800 .
C98 H69 2.7900 2_464
C98 H70 3.0400 2_464
C102 H108 3.0500 .
C103 H114 3.0000 .
C104 H69 2.9900 2_464
C105 H68 3.0200 2_464
C105 H23L 3.0200 2_464
C106 H23L 2.9500 2_464
C107 H71 2.8800 2_454
C108 H71 2.9200 2_454
C108 H39 3.0400 1_545
C109 H104 2.9900 .
C111 H22 3.0900 2_564
C112 H15C 3.0700 2_554
C114 H26I 3.0900 1_545
C115 H110 3.0300 .
C116 H110 3.0900 .
C118 H15F 2.9000 2_554
C118 H15G 2.9800 2_554
C119 H15F 3.0500 2_554
C119 H16M 3.0700 1_545
C120 H16M 3.0500 1_545
C122 H27J 2.9000 .
C123 H27H 3.0500 .
C123 H13J 3.1000 .
C123 H23H 2.9400 .
C123 H17G 3.0200 .
C123 H27J 3.0300 .
C130 H86 2.9300 .
C233 C123 3.45(3) .
C133 H27C 3.0500 .
C133 H26D 2.8100 1_655
C133 H123 3.0400 .
C234 C86 3.60(5) .
C234 C123 3.51(4) .
C142 H24G 3.0300 .
C243 C20 3.589(13) 1_545
C143 H27 3.0700 1_545
C244 O7 3.05(2) .
C145 H17R 2.7900 .
C245 C177 3.53(3) .
C245 C178 3.48(3) .
C246 C23 3.513(15) .
C247 C57 3.55(2) .
C248 C29 3.45(2) 1_655
C148 H28 2.8100 1_655
C248 C57 3.53(3) .
C148 H57 3.0200 .
C148 H29 2.8300 1_655
C149 H23O 2.7900 .
C150 H2 2.6800 .
C151 H24J 3.0800 .
C158 H23K 2.9000 2_464
C159 H27C 2.4100 1_455
C159 H27E 2.3100 1_455
C162 H5 3.0400 .
C165 H122 2.8400 .
C165 H27I 2.4900 .
C165 H27J 2.9500 .
C166 H27I 2.3500 .
C268 C148 3.59(6) 1_545
C270 C148 3.39(4) 1_545
C271 C36 3.55(4) 1_655
C271 C159 3.11(5) 1_655
C272 C159 3.07(7) 1_655
C274 C165 3.17(4) .
C274 C166 3.19(4) .
C174 H41 3.0700 1_655
C177 H81 3.0700 .
C177 H24K 2.7500 .
C178 H24K 2.8200 .
C227 H70 2.9700 2_464
C227 H16H 3.0400 .
C231 H14P 2.9500 .
C231 H29 3.0400 1_655
C233 H123 2.7300 .
C234 H123 2.9500 .
C237 H15 3.0800 .
C243 H26 3.0900 1_545
C243 H20 3.0800 1_545
C244 H81 3.0700 .
C244 H21 3.0700 1_545
C245 H17R 2.6700 .
C245 H17P 2.8600 .
C247 H2 3.0300 .
C247 H57 2.9100 .
C247 H56 3.0500 .
C248 H29 2.6500 1_655
C248 H57 2.6400 .
C250 H14C 3.0300 1_565
C259 H32 2.9400 1_545
C260 H33 3.0800 1_545
C265 H87 2.9600 .
C268 H14Q 2.9800 1_545
C268 H84 3.0800 .
C270 H14Q 2.8300 1_545
C271 H36 2.8500 1_655
C271 H15T 2.1400 1_655
C272 H15T 2.3300 1_655
C274 H16K 3.0700 .
C274 H16N 2.7700 .
C274 H16L 2.8100 .
H2 O6 2.8900 .
H2 C150 2.6800 .
H2 C44 3.0200 .
H2 H24A 2.2800 .
H2 H15A 2.0100 .
H2 C247 3.0300 .
H2 C43 2.9800 .
H3 H14B 2.2900 1_565
H3 C8 3.0700 .
H3 C14 3.0500 .
H3 O4A 2.8500 1_565
H3 C13 3.0300 .
H5 H16E 2.2200 .
H5 O9A 2.4300 .
H5 C42 2.8400 .
H5 H42 2.3600 .
H5 C162 3.0400 .
H6 C85 2.6900 .
H12E C2 2.8500 .
H12E C3 3.0800 .
H13A C6 2.9400 .
H13A C86 2.9900 .
H13A H86 2.4500 .
H13B C39 2.9200 .
H13B C40 2.8900 .
H13D H86 2.4500 .
H13G H123 2.2300 .
H13G H26D 2.5900 1_655
H13G H27J 2.5300 .
H13G H27C 2.4400 .
H13H H26D 2.4400 1_655
H13I C58 2.9000 .
H13J C123 3.1000 .
H13L H15 2.5500 .
H13Q C54 2.8300 .
H13Q C49 2.7800 .
H13Q H45 2.5200 .
H13S H14F 2.4600 .
H13T C7 3.0800 1_545
H13T C12 3.0200 1_545
H13T C11 2.9700 1_545
H13T C10 3.0400 1_545
H14 C20 3.0700 .
H14B H3 2.2900 1_545
H14C C250 3.0300 1_545
H14C H25A 2.4900 1_545
H14C C83 2.8700 .
H14C H83 2.5400 .
H14D C43 3.0700 .
H14D H90 2.5000 .
H14E C82 3.0200 .
H14F H13S 2.4600 .
H14G C21 2.9900 1_545
H14I H21 2.5100 1_545
H14I O7 2.5600 .
H14K H17R 2.1700 .
H14L H17R 2.5600 .
H14M C24 2.9500 .
H14M H23 2.4100 .
H14M C23 2.8200 .
H14N H18 2.4700 .
H14N C18 2.8800 .
H14P H23C 2.3600 .
H14P C231 2.9500 .
H14Q H28 2.2900 1_655
H14Q C28 3.0700 1_655
H14R H29 2.0700 1_655
H14R C57 3.0900 .
H14R H57 2.1500 .
H14R C29 2.7300 1_655
H14R C28 3.0000 1_655
H14S H23O 2.2200 .
H14S H56 2.5700 .
H14T H23O 2.5700 .
H15 H23R 2.5600 .
H15 H13L 2.5500 .
H15 C237 3.0800 .
H15 H23P 2.4800 .
H15A C2 2.8800 .
H15A H2 2.0100 .
H15D H17P 2.3400 .
H15E H81 2.5900 .
H15E C81 2.9100 .
H15H C77 2.9700 .
H15K H107 2.5900 .
H15L C34 2.9300 1_545
H15M H27F 2.5000 1_455
H15M H17H 2.5800 1_455
H15O H17J 2.4800 1_455
H15Q O3A 2.7500 2_464
H15Q H23L 2.1500 2_464
H15Q H23K 2.0100 2_464
H15Q C235 2.3500 2_464
H15S H27E 2.2600 1_455
H15T C272 2.3300 1_455
H15T C271 2.1400 1_455
H15T H27E 1.8300 1_455
H15T H27C 1.4600 1_455
H16 H23P 2.4900 .
H16 O3 2.9200 .
H16 H17O 2.3600 .
H16D O5A 2.5800 .
H16E C5 2.8900 .
H16E H5 2.2200 .
H16G C64 3.0900 2_464
H16G H65 2.5200 2_464
H16G C65 2.7400 2_464
H16H H22A 2.2600 .
H16H C70 2.9800 2_464
H16H C227 3.0400 .
H16J H98 2.5400 .
H16J H87 2.4600 .
H16J C91 3.0100 .
H16J C96 3.0700 .
H16K C274 3.0700 .
H16K H87 2.5800 .
H16K H27J 2.5700 .
H16K H122 2.1900 .
H16L H116 2.1800 .
H16L H27I 2.1400 .
H16L C274 2.8100 .
H16M H27I 2.5000 .
H16N C274 2.7700 .
H16N H27I 1.8200 .
H16S H66 2.5800 .
H16T C50 2.9500 .
H16T C51 2.8800 .
H17B H84 2.5600 .
H17C C75 3.1000 2_564
H17C H75 2.3700 2_564
H17G H123 2.5200 .
H17G C123 3.0200 .
H17J H41 2.4500 1_655
H17K H17E 2.4800 2_465
H17M H17C 2.5200 2_465
H17O O3 2.8900 .
H17O H16 2.3600 .
H17O C16 2.9800 .
H17P H81 2.4000 .
H17P C245 2.8600 .
H17P H24K 2.1900 .
H17P H15D 2.3400 .
H17R H14L 2.5600 .
H17R C145 2.7900 .
H17R C245 2.6700 .
H17R H24L 2.4600 .
H17R H24K 2.1800 .
H17R H14K 2.1700 .
H18 H14N 2.4700 .
H20 C243 3.0800 1_565
H20 C14 3.0800 .
H20 O4 2.9100 1_565
H20 H24G 2.3600 1_565
H21 H24J 2.3600 1_565
H21 C244 3.0700 1_565
H21 H14I 2.5100 1_565
H22A H70 2.4700 2_464
H22A H16H 2.2600 .
H22B H86 2.5500 .
H22B H87 2.1700 .
H22B C86 3.0200 .
H22B C87 2.8400 .
H23 H14M 2.4100 .
H23A C4 3.0800 .
H23A C2 2.9200 .
H23A C3 2.8900 .
H23B C39 2.9300 .
H23B C38 2.8800 .
H23C H29 2.0800 1_655
H23C C29 2.9000 1_655
H23C H14P 2.3600 .
H23H C123 2.9400 .
H23H H123 2.0900 .
H23J C85 2.9500 .
H23J C86 2.7400 .
H23K H74 2.4700 .
H23L C106 2.9500 2_565
H23L H106 2.5100 2_565
H23L C105 3.0200 2_565
H23L H68 2.4400 .
H23M C50 2.9000 .
H23M C54 3.0400 .
H23M C51 3.0800 .
H23M C49 2.8600 .
H23N H62 2.3300 .
H23O C149 2.7900 .
H23O H14T 2.5700 .
H23O H14S 2.2200 .
H23P C16 2.9900 .
H23P C15 2.9800 .
H23P H15 2.4800 .
H23P H16 2.4900 .
H23R H15 2.5600 .
H24A H2 2.2800 .
H24B H57 2.5900 .
H24B H56 2.2700 .
H24B C56 2.9500 .
H24C H29 2.4400 1_655
H24D H57 2.0000 .
H24D H29 2.0900 1_655
H24D C29 2.7700 1_655
H24D C57 2.9400 .
H24D C28 3.1000 1_655
H24G C20 3.0100 1_545
H24G H26 2.4500 1_545
H24G C142 3.0300 .
H24G H20 2.3600 1_545
H24H H24M 2.4500 .
H24I C81 2.8300 .
H24I H81 2.3300 .
H24I C82 2.7500 .
H24I H82 2.1700 .
H24J H21 2.3600 1_545
H24J C151 3.0800 .
H24J O7 2.3800 .
H24K H17R 2.1800 .
H24K H17P 2.1900 .
H24K C177 2.7500 .
H24K C178 2.8200 .
H24L H17R 2.4600 .
H24M H24H 2.4500 .
H24N C24 2.7500 .
H24N C23 2.7000 .
H25A H14C 2.4900 1_565
H25D H32 2.4700 1_545
H26 O4 2.9200 1_565
H26 C243 3.0900 1_565
H26 H24G 2.4500 1_565
H26B C27 3.0000 1_545
H26D H13H 2.4400 1_455
H26D C133 2.8100 1_455
H26D H13G 2.5900 1_455
H26F C10 2.9800 .
H26F C11 3.0000 .
H26K C87 2.9300 .
H26K H87 2.0000 .
H26L C70 2.8800 2_464
H26L H70 2.5000 2_464
H26M C94 2.9900 .
H26M C92 2.9100 .
H26M C93 2.8200 .
H26P C143 2.9100 1_655
H26P H14G 2.5200 1_655
H26P H14H 2.5000 1_655
H26Q C49 2.8900 .
H26R H14T 2.5100 1_545
H26R C149 2.9100 1_545
H26S C52 2.8100 .
H26S C51 2.9200 .
H26T H78 2.5600 .
H27 C143 3.0700 1_565
H27 O5 2.7600 1_565
H27A C148 2.8400 1_545
H27A H14Q 2.5600 1_545
H27A H14R 2.4800 1_545
H27C H13G 2.4400 .
H27C C159 2.4100 1_655
H27C H15T 1.4600 1_655
H27C C133 3.0500 .
H27C H36 2.3100 1_655
H27D C41 2.9700 1_655
H27D H36 2.5800 1_655
H27E O9 2.7000 1_655
H27E H15S 2.2600 1_655
H27E C159 2.3100 1_655
H27E H15T 1.8300 1_655
H27H C123 3.0500 .
H27I C166 2.3500 .
H27I H16L 2.1400 .
H27I C165 2.4900 .
H27I H16N 1.8200 .
H27I H16M 2.5000 .
H27J H123 2.5900 .
H27J H122 2.3200 .
H27J H16K 2.5700 .
H27J C165 2.9500 .
H27J H13G 2.5300 .
H27J C122 2.9000 .
H27J C123 3.0300 .
H28 H14Q 2.2900 1_455
H28 H27B 2.3700 1_465
H28 C148 2.8100 1_455
H29 C148 2.8300 1_455
H29 H24C 2.4400 1_455
H29 H24D 2.0900 1_455
H29 C248 2.6500 1_455
H29 H14R 2.0700 1_455
H29 C231 3.0400 1_455
H29 H23C 2.0800 1_455
H32 C259 2.9400 1_565
H32 H25D 2.4700 1_565
H33 C260 3.0800 1_565
H34 C117 2.8700 1_465
H34 C118 3.0900 1_465
H36 H27C 2.3100 1_455
H36 C271 2.8500 1_455
H36 H27D 2.5800 1_455
H41 H17J 2.4500 1_455
H41 H99 2.6000 .
H41 C174 3.0700 1_455
H42 O9A 2.4600 .
H42 H5 2.3600 .
H42 O9 2.7900 .
H44 C2 2.6100 .
H44 C17 2.9100 .
H44 C1 2.5200 .
H45 C54 2.8900 .
H45 C80 2.8700 .
H45 H13Q 2.5200 .
H45 C79 2.7700 .
H47 C50 3.0400 .
H47 C55 2.8300 .
H47 C60 2.9700 .
H48 C85 2.6600 .
H48 C90 2.7100 .
H48 H90 2.5700 .
H56 C46 3.0800 .
H56 C247 3.0500 .
H56 H24B 2.2700 .
H56 H14S 2.5700 .
H57 C148 3.0200 .
H57 H14R 2.1500 .
H57 C248 2.6400 .
H57 H24B 2.5900 .
H57 C247 2.9100 .
H57 H24D 2.0000 .
H59 O5 2.6200 1_655
H59 C146 2.9700 1_655
H59 H26C 2.3900 1_655
H59 H16D 2.4600 1_655
H59 H14M 2.4400 1_655
H60 H14H 2.3800 1_655
H62 H23N 2.3300 .
H62 C55 3.0400 .
H63 H22 2.5600 1_655
H65 H16G 2.5200 2_565
H65 H14J 2.5700 1_655
H66 H113 2.5500 2_555
H66 C67 3.0800 .
H66 H16S 2.5800 .
H68 C51 3.0700 .
H68 C62 3.0800 .
H68 H23L 2.4400 .
H68 C61 3.0100 .
H68 H105 2.5700 2_565
H68 C105 3.0200 2_565
H69 H98 2.3100 2_565
H69 C104 2.9900 2_565
H69 C98 2.7900 2_565
H70 H99 2.5600 2_565
H70 C98 3.0400 2_565
H70 H98 2.3700 2_565
H70 H26L 2.5000 2_565
H71 H114 2.5100 2_555
H71 C107 2.8800 2_555
H71 C108 2.9200 2_555
H72 C73 3.0500 .
H74 C52 3.0500 .
H74 C67 3.0300 .
H74 H23K 2.4700 .
H75 H17C 2.3700 2_465
H77 H13M 2.5900 1_545
H77 O3A 2.7200 1_545
H78 H23Q 2.5900 1_545
H78 H13M 2.1400 1_545
H78 C136 2.9200 1_545
H78 H26T 2.5600 .
H80 C73 3.0400 .
H81 C177 3.0700 .
H81 H15E 2.5900 .
H81 H17P 2.4000 .
H81 C244 3.0700 .
H81 H24I 2.3300 .
H82 H24I 2.1700 .
H83 H25A 2.5900 1_545
H83 H14C 2.5400 .
H84 H25A 2.5400 1_545
H84 C49 3.0900 .
H84 H14T 2.1700 1_545
H84 H17B 2.5600 .
H84 C268 3.0800 .
H86 O1 2.8500 .
H86 C1 2.7900 .
H86 C130 2.9300 .
H86 H13A 2.4500 .
H86 H13D 2.4500 .
H86 H22B 2.5500 .
H87 O1 2.8600 .
H87 H26K 2.0000 .
H87 H16K 2.5800 .
H87 C265 2.9600 .
H87 H16J 2.4600 .
H87 H22B 2.1700 .
H89 H22F 2.4400 1_545
H90 H14D 2.5000 .
H90 C48 2.8100 .
H90 C43 2.8200 .
H90 C250 3.0500 1_545
H90 H14O 2.3700 1_545
H90 H48 2.5700 .
H90 H25B 2.4900 1_545
H98 C70 2.9500 2_464
H98 H16J 2.5400 .
H98 C69 2.9100 2_464
H98 H70 2.3700 2_464
H98 H69 2.3100 2_464
H99 C41 3.0200 .
H99 H70 2.5600 2_464
H99 H41 2.6000 .
H101 H38 2.4200 1_545
H104 C109 2.9900 .
H104 C93 3.0800 .
H105 H68 2.5700 2_464
H105 C62 2.9900 2_464
H105 C63 3.0800 2_464
H106 O3A 2.8500 2_464
H106 H23L 2.5100 2_464
H107 H15K 2.5900 .
H108 C91 3.0800 .
H108 C97 3.0800 .
H108 C102 3.0500 .
H108 H39 2.3700 1_545
H110 C116 3.0900 .
H110 C115 3.0300 .
H110 C94 3.0600 .
H111 H22 2.4400 2_564
H111 H15J 2.5100 2_554
H113 H66 2.5500 2_454
H114 C103 3.0000 .
H114 H12A 2.2800 1_545
H114 H71 2.5100 2_454
H114 C92 3.0900 .
H116 H16L 2.1800 .
H118 H15F 2.5600 2_554
H119 H16M 2.4600 1_545
H119 C166 2.9800 1_545
H120 H16M 2.4400 1_545
H120 C264 2.9600 1_545
H120 H26I 2.4000 1_545
H122 C165 2.8400 .
H122 H16K 2.1900 .
H122 H27J 2.3200 .
H123 C133 3.0400 .
H123 H13G 2.2300 .
H123 H17G 2.5200 .
H123 C233 2.7300 .
H123 C234 2.9500 .
H123 H23H 2.0900 .
H123 H27J 2.5900 .
H123 H15S 2.6000 1_655
H124 H26B 2.3700 1_655
H126 H12D 2.4400 1_545
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_publ_flag
C144 H14I O7 0.9900 2.5600 3.30(2) 132.00 y
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
C127 O1 C130 C129 -24.8(13)
C130 O1 C127 C128 15.4(11)
C131 O2 C134 C133 24(3)
C134 O2 C131 C132 -6(3)
C138 O3 C135 C136 9(3)
C135 O3 C138 C137 -23(2)
C146 O5 C143 C144 -31.1(17)
C143 O5 C146 C145 24(2)
C85 N1 C1 C2 -134.01
C43 N1 C1 C6 -119.59
C85 N1 C1 C6 45.94
C1 N1 C43 C44 9.18
C43 N1 C1 C2 60.46
C1 N1 C85 C90 -122.24
C85 N1 C43 C48 24.81
C1 N1 C43 C48 -170.99
C1 N1 C85 C86 55.63
C43 N1 C85 C90 42.48
C85 N1 C43 C44 -155.03
C43 N1 C85 C86 -139.66
C147 O6 C150 C149 11(3)
C150 O6 C147 C148 2.5(18)
C162 O9 C159 C160 27(2)
C159 O9 C162 C161 -19(3)
C166 O10 C163 C164 -23(2)
C163 O10 C166 C165 17(2)
C170 O11 C167 C168 20.1(19)
C167 O11 C170 C169 -25(2)
C174 O12 C171 C172 22(3)
C171 O12 C174 C173 -29(3)
N1 C1 C2 C3 -174.78
C6 C1 C2 C3 5.3(12)
C2 C1 C6 C5 -6.4(12)
N1 C1 C6 C5 173.68
C1 C2 C3 C4 0.7(12)
C2 C3 C4 C7 166.1(7)
C2 C3 C4 C5 -5.6(12)
C3 C4 C7 C12 117.8(9)
C139 O4 C142 C141 -42.2(18)
C3 C4 C5 C6 4.5(12)
C142 O4 C139 C140 39(2)
C3 C4 C7 C8 -63.0(9)
C5 C4 C7 C12 -70.8(10)
C7 C4 C5 C6 -167.1(7)
C5 C4 C7 C8 108.5(9)
C4 C5 C6 C1 1.5(12)
C12 C7 C8 C9 0.7(10)
C4 C7 C8 C13 -0.4(10)
C4 C7 C8 C9 -178.5(6)
C12 C7 C8 C13 178.9(6)
C4 C7 C12 C37 -1.4(11)
C4 C7 C12 C11 -178.3(7)
C8 C7 C12 C37 179.4(7)
C8 C7 C12 C11 2.5(11)
C7 C8 C13 C18 -74.2(10)
C7 C8 C9 C19 171.9(7)
C13 C8 C9 C19 -6.2(10)
C9 C8 C13 C18 103.9(9)
C7 C8 C9 C10 -2.4(10)
C13 C8 C9 C10 179.5(6)
C9 C8 C13 C14 -75.7(11)
C7 C8 C13 C14 106.2(10)
C8 C9 C19 C20 84.4(10)
C8 C9 C10 C11 0.8(11)
C10 C9 C19 C24 79.0(10)
C19 C9 C10 C11 -173.5(7)
C8 C9 C10 C25 -179.7(6)
C10 C9 C19 C20 -101.4(10)
C19 C9 C10 C25 6.0(10)
C8 C9 C19 C24 -95.2(10)
C9 C10 C11 C12 2.4(11)
C9 C10 C25 C30 -106.9(9)
C25 C10 C11 C12 -177.1(7)
C11 C10 C25 C30 72.6(10)
C25 C10 C11 C31 4.5(10)
C9 C10 C25 C26 71.1(10)
C11 C10 C25 C26 -109.4(10)
C9 C10 C11 C31 -176.0(7)
C10 C11 C31 C36 -106.6(9)
C10 C11 C31 C32 74.8(11)
C31 C11 C12 C37 -2.7(10)
C31 C11 C12 C7 174.4(7)
C10 C11 C12 C7 -4.1(11)
C12 C11 C31 C32 -103.6(9)
C12 C11 C31 C36 75.0(10)
C10 C11 C12 C37 178.8(7)
C7 C12 C37 C42 83.2(10)
C11 C12 C37 C42 -99.8(9)
C11 C12 C37 C38 73.3(10)
C7 C12 C37 C38 -103.7(9)
C8 C13 C14 C15 177.3(9)
C8 C13 C18 C17 -178.4(8)
C14 C13 C18 C17 1.3(14)
C18 C13 C14 C15 -2.4(15)
C13 C14 C15 C16 2.5(17)
C14 C15 C16 C17 -1.4(17)
C15 C16 C17 C18 0.3(16)
C16 C17 C18 C13 -0.2(15)
C20 C19 C24 C23 -0.7(14)
C9 C19 C20 C21 -176.7(9)
C24 C19 C20 C21 2.9(14)
C9 C19 C24 C23 178.9(9)
C19 C20 C21 C22 -3.5(16)
C20 C21 C22 C23 1.8(17)
C21 C22 C23 C24 0.5(17)
C22 C23 C24 C19 -1.0(16)
C10 C25 C30 C29 177.4(8)
C30 C25 C26 C27 -0.3(15)
C10 C25 C26 C27 -178.3(9)
C26 C25 C30 C29 -0.7(13)
C25 C26 C27 C28 0.3(17)
C26 C27 C28 C29 0.5(18)
C27 C28 C29 C30 -1.5(18)
C28 C29 C30 C25 1.6(16)
C32 C31 C36 C35 -0.1(14)
C11 C31 C32 C33 178.3(9)
C11 C31 C36 C35 -178.6(9)
C36 C31 C32 C33 -0.2(14)
C31 C32 C33 C34 1.5(16)
C32 C33 C34 C35 -2.5(17)
C33 C34 C35 C36 2.2(18)
C34 C35 C36 C31 -1.0(16)
C42 C37 C38 C39 0.8(14)
C38 C37 C42 C41 0.2(14)
C12 C37 C38 C39 -172.3(9)
C12 C37 C42 C41 173.3(8)
C37 C38 C39 C40 0.1(15)
C38 C39 C40 C41 -2.0(15)
C39 C40 C41 C42 3.1(16)
C40 C41 C42 C37 -2.1(15)
N1 C43 C48 C47 179.88
N1 C43 C44 C45 -178.91
C48 C43 C44 C45 1.3(10)
C44 C43 C48 C47 -0.3(11)
C43 C44 C45 C46 -0.9(11)
C44 C45 C46 C49 177.6(7)
C44 C45 C46 C47 -0.6(11)
C47 C46 C49 C50 57.2(9)
C47 C46 C49 C54 -127.6(8)
C45 C46 C47 C48 1.6(11)
C45 C46 C49 C54 54.3(9)
C49 C46 C47 C48 -176.6(7)
C45 C46 C49 C50 -120.9(8)
C46 C47 C48 C43 -1.2(11)
C54 C49 C50 C51 -1.0(10)
C46 C49 C54 C53 -173.7(6)
C50 C49 C54 C79 -177.8(7)
C54 C49 C50 C55 -179.0(6)
C46 C49 C50 C51 174.2(6)
C46 C49 C50 C55 -3.8(10)
C50 C49 C54 C53 1.4(10)
C46 C49 C54 C79 7.1(10)
C49 C50 C51 C61 -178.9(7)
C55 C50 C51 C61 -0.8(10)
C49 C50 C55 C56 68.8(10)
C49 C50 C55 C60 -110.5(9)
C51 C50 C55 C60 71.5(10)
C55 C50 C51 C52 178.6(6)
C49 C50 C51 C52 0.5(10)
C51 C50 C55 C56 -109.2(9)
C61 C51 C52 C53 178.8(7)
C50 C51 C52 C53 -0.6(10)
C61 C51 C52 C67 0.5(10)
C50 C51 C61 C66 -113.9(9)
C50 C51 C52 C67 -178.9(6)
C52 C51 C61 C62 -109.9(9)
C50 C51 C61 C62 69.5(10)
C52 C51 C61 C66 66.7(10)
C51 C52 C67 C68 66.6(11)
C51 C52 C67 C72 -114.2(9)
C51 C52 C53 C73 -177.7(6)
C67 C52 C53 C54 179.4(6)
C67 C52 C53 C73 0.6(10)
C53 C52 C67 C72 67.5(11)
C51 C52 C53 C54 1.1(11)
C53 C52 C67 C68 -111.8(9)
C73 C53 C54 C79 -3.5(10)
C54 C53 C73 C78 71.9(10)
C52 C53 C73 C78 -109.3(9)
C73 C53 C54 C49 177.3(6)
C52 C53 C54 C79 177.8(7)
C52 C53 C54 C49 -1.5(10)
C54 C53 C73 C74 -112.5(9)
C52 C53 C73 C74 66.3(10)
C53 C54 C79 C84 -112.3(9)
C49 C54 C79 C84 67.0(11)
C49 C54 C79 C80 -113.8(9)
C53 C54 C79 C80 67.0(10)
C50 C55 C56 C57 179.9(9)
C56 C55 C60 C59 0.9(13)
C50 C55 C60 C59 -179.7(9)
C60 C55 C56 C57 -0.8(13)
C55 C56 C57 C58 1.7(16)
C56 C57 C58 C59 -2.8(17)
C57 C58 C59 C60 3.0(18)
C58 C59 C60 C55 -2.1(16)
C51 C61 C62 C63 175.1(8)
C62 C61 C66 C65 0.5(13)
C51 C61 C66 C65 -176.2(9)
C66 C61 C62 C63 -1.6(12)
C61 C62 C63 C64 1.2(13)
C62 C63 C64 C65 0.5(15)
C63 C64 C65 C66 -1.7(17)
C64 C65 C66 C61 1.2(16)
C72 C67 C68 C69 -0.9(14)
C68 C67 C72 C71 -0.1(13)
C52 C67 C72 C71 -179.3(8)
C52 C67 C68 C69 178.4(9)
C67 C68 C69 C70 1.4(15)
C68 C69 C70 C71 -1.0(15)
C69 C70 C71 C72 0.1(15)
C70 C71 C72 C67 0.5(14)
C74 C73 C78 C77 -2.3(13)
C53 C73 C78 C77 173.3(8)
C53 C73 C74 C75 -174.5(9)
C78 C73 C74 C75 1.3(14)
C73 C74 C75 C76 0.5(15)
C74 C75 C76 C77 -1.3(16)
C75 C76 C77 C78 0.3(16)
C76 C77 C78 C73 1.5(14)
C54 C79 C80 C81 179.4(9)
C80 C79 C84 C83 0.7(14)
C84 C79 C80 C81 -1.3(13)
C54 C79 C84 C83 -180.0(9)
C79 C80 C81 C82 0.9(15)
C80 C81 C82 C83 0.2(17)
C81 C82 C83 C84 -0.8(18)
C82 C83 C84 C79 0.3(17)
C86 C85 C90 C89 -2.0(14)
C90 C85 C86 C87 2.6(14)
N1 C85 C86 C87 -175.37
N1 C85 C90 C89 175.84
C85 C86 C87 C88 -0.1(14)
C86 C87 C88 C96 175.6(8)
C86 C87 C88 C89 -2.9(13)
C89 C88 C96 C95 -81.8(10)
C87 C88 C96 C91 -77.7(10)
C87 C88 C96 C95 99.8(9)
C89 C88 C96 C91 100.7(10)
C96 C88 C89 C90 -175.0(9)
C87 C88 C89 C90 3.4(14)
C88 C89 C90 C85 -1.0(15)
C97 C91 C92 C103 -2.1(10)
C97 C91 C96 C95 179.7(6)
C92 C91 C97 C98 -84.3(9)
C96 C91 C92 C103 -179.1(6)
C96 C91 C92 C93 1.0(10)
C97 C91 C96 C88 -2.9(10)
C92 C91 C97 C102 102.9(9)
C96 C91 C97 C102 -80.1(9)
C92 C91 C96 C88 174.3(6)
C92 C91 C96 C95 -3.2(10)
C97 C91 C92 C93 178.0(6)
C96 C91 C97 C98 92.8(9)
C91 C92 C103 C104 116.0(8)
C91 C92 C93 C94 0.5(10)
C91 C92 C93 C109 -178.9(6)
C103 C92 C93 C109 1.3(10)
C93 C92 C103 C104 -64.2(9)
C91 C92 C103 C108 -66.1(9)
C103 C92 C93 C94 -179.4(6)
C93 C92 C103 C108 113.8(9)
C109 C93 C94 C95 179.5(6)
C92 C93 C109 C110 113.5(9)
C94 C93 C109 C110 -65.9(10)
C109 C93 C94 C115 -1.9(10)
C94 C93 C109 C114 115.9(9)
C92 C93 C94 C115 178.7(6)
C92 C93 C109 C114 -64.8(10)
C92 C93 C94 C95 0.1(10)
C95 C94 C115 C116 -72.0(11)
C95 C94 C115 C120 105.4(10)
C115 C94 C95 C121 -1.6(10)
C93 C94 C115 C120 -73.3(11)
C93 C94 C115 C116 109.4(10)
C115 C94 C95 C96 179.1(6)
C93 C94 C95 C96 -2.3(10)
C93 C94 C95 C121 177.1(7)
C121 C95 C96 C88 7.0(10)
C96 C95 C121 C126 103.2(8)
C94 C95 C121 C126 -76.2(10)
C96 C95 C121 C122 -72.3(11)
C94 C95 C96 C91 3.8(10)
C94 C95 C121 C122 108.4(10)
C121 C95 C96 C91 -175.5(7)
C94 C95 C96 C88 -173.6(6)
C102 C97 C98 C99 -0.3(13)
C91 C97 C98 C99 -173.5(8)
C91 C97 C102 C101 173.8(8)
C98 C97 C102 C101 0.6(12)
C97 C98 C99 C100 1.0(15)
C98 C99 C100 C101 -1.9(15)
C99 C100 C101 C102 2.2(13)
C151 O7 C154 C153 -30.2(16)
C154 O7 C151 C152 34.7(15)
C155 O8 C158 C157 -2.5(19)
C158 O8 C155 C156 11.1(16)
C175 O13 C178 C177 25(2)
C178 O13 C175 C176 -25(2)
