# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1556922'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'Benzoxymethoxy Pillerene'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H82 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         1215.47

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0438(11)
_cell_length_b                   14.5042(14)
_cell_length_c                   22.049(3)
_cell_angle_alpha                72.623(5)
_cell_angle_beta                 76.291(5)
_cell_angle_gamma                77.888(5)
_cell_volume                     3530.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5202
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.0
_cell_measurement_temperature    150.(2)
_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296

_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean 10.000

_diffrn_reflns_number            27683
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             12358
_reflns_number_gt                5331
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.1038
_refine_ls_wR_factor_gt          0.2834
_refine_ls_wR_factor_ref         0.3483
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.011
_refine_ls_number_reflns         12358
_refine_ls_number_parameters     899
_refine_ls_number_restraints     188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0070(19)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C36A 0.465(3) 0.6294(17) 0.157(2) 0.098(7) Uani d PDU 0.496(5) A 1
H H36A 0.4322 0.6437 0.1176 0.117 Uiso calc PR 0.496(5) A 1
H H36B 0.402 0.6284 0.195 0.117 Uiso calc PR 0.496(5) A 1
C C37A 0.5638(9) 0.5188(7) 0.1671(5) 0.058(2) Uani d PDU 0.496(5) A 1
C C38A 0.5308(10) 0.4347(7) 0.1605(5) 0.067(3) Uani d PDU 0.496(5) A 1
H H38A 0.4598 0.4401 0.1472 0.081 Uiso calc PR 0.496(5) A 1
C C39A 0.6020(10) 0.3429(7) 0.1736(6) 0.071(3) Uani d PDU 0.496(5) A 1
H H39A 0.5797 0.2868 0.1687 0.085 Uiso calc PR 0.496(5) A 1
C C40A 0.7022(10) 0.3364(8) 0.1931(5) 0.071(3) Uani d PDU 0.496(5) A 1
H H40A 0.7504 0.2749 0.2011 0.085 Uiso calc PR 0.496(5) A 1
C C41A 0.7360(10) 0.4125(8) 0.2014(5) 0.067(3) Uani d PDU 0.496(5) A 1
H H41A 0.806 0.4042 0.2165 0.08 Uiso calc PR 0.496(5) A 1
C C42A 0.6687(9) 0.5050(7) 0.1881(5) 0.062(2) Uani d PDU 0.496(5) A 1
H H42A 0.6946 0.5592 0.1933 0.075 Uiso calc PR 0.496(5) A 1
C C43A 0.435(4) 1.1674(19) 0.047(2) 0.063(6) Uani d PU 0.496(5) A 1
H H43A 0.3892 1.231 0.0315 0.095 Uiso calc PR 0.496(5) A 1
H H43B 0.5038 1.1577 0.0142 0.095 Uiso calc PR 0.496(5) A 1
H H43C 0.4587 1.1655 0.0871 0.095 Uiso calc PR 0.496(5) A 1
C C36B 0.438(3) 1.1501(18) 0.042(2) 0.057(4) Uani d PDU 0.504(5) A 2
H H36C 0.4933 1.1413 0.0027 0.068 Uiso calc PR 0.504(5) A 2
H H36D 0.4821 1.1397 0.0771 0.068 Uiso calc PR 0.504(5) A 2
C C37B 0.3585(11) 1.2669(8) 0.0281(6) 0.085(3) Uani d PDU 0.504(5) A 2
C C38B 0.2585(11) 1.2862(8) 0.0006(6) 0.091(3) Uani d PDU 0.504(5) A 2
H H38B 0.2326 1.2333 -0.0063 0.11 Uiso calc PR 0.504(5) A 2
C C39B 0.1944(12) 1.3826(8) -0.0174(6) 0.099(3) Uani d PDU 0.504(5) A 2
H H39B 0.1273 1.3953 -0.036 0.118 Uiso calc PR 0.504(5) A 2
C C40B 0.2377(12) 1.4548(9) -0.0057(6) 0.103(3) Uani d PDU 0.504(5) A 2
H H40B 0.2021 1.5204 -0.0203 0.123 Uiso calc PR 0.504(5) A 2
C C41B 0.3274(11) 1.4393(7) 0.0252(6) 0.084(3) Uani d PDU 0.504(5) A 2
H H41B 0.3447 1.4908 0.0381 0.101 Uiso calc PR 0.504(5) A 2
C C42B 0.3943(12) 1.3468(7) 0.0379(7) 0.099(3) Uani d PDU 0.504(5) A 2
H H42B 0.4642 1.3379 0.0532 0.119 Uiso calc PR 0.504(5) A 2
C C43B 0.492(2) 0.6096(17) 0.1515(17) 0.076(5) Uani d PU 0.504(5) A 2
H H43D 0.5403 0.5501 0.1711 0.114 Uiso calc PR 0.504(5) A 2
H H43E 0.491 0.6104 0.1069 0.114 Uiso calc PR 0.504(5) A 2
H H43F 0.4126 0.6107 0.1765 0.114 Uiso calc PR 0.504(5) A 2
O O1 0.5376(3) 0.6952(3) 0.15121(18) 0.0702(11) Uani d . 1.0 . .
O O2 0.3617(3) 1.0858(3) 0.06041(16) 0.0641(10) Uani d . 1.0 . .
O O3 0.6760(3) 0.6836(2) 0.35608(17) 0.0630(10) Uani d . 1.0 A .
O O4 0.7453(3) 0.9955(3) 0.14035(16) 0.0606(10) Uani d . 1.0 . .
O O5 0.3257(3) 0.8054(3) 0.51042(17) 0.0652(10) Uani d . 1.0 . .
O O6 0.6405(3) 1.0526(2) 0.36306(15) 0.0548(9) Uani d . 1.0 A .
O O7 -0.0282(3) 0.9022(3) 0.40556(15) 0.0561(9) Uani d . 1.0 A .
O O8 0.2122(4) 1.1855(3) 0.41053(19) 0.0724(12) Uani d . 1.0 . .
O O9 0.1021(3) 0.8258(3) 0.19891(16) 0.0609(10) Uani d . 1.0 . .
O O10 0.0209(4) 1.2155(3) 0.20005(19) 0.0768(12) Uani d . 1.0 A .
C C1 0.3331(4) 0.9205(4) 0.0981(2) 0.0553(14) Uani d . 1.0 . .
C C2 0.3752(5) 0.8226(4) 0.1209(2) 0.0559(14) Uani d . 1.0 A .
C C3 0.4901(5) 0.7920(4) 0.1280(2) 0.0566(14) Uani d . 1.0 A .
C C4 0.5667(4) 0.8611(4) 0.1114(2) 0.0547(14) Uani d . 1.0 . .
C C5 0.5249(5) 0.9592(4) 0.0891(2) 0.0553(14) Uani d . 1.0 A .
C C6 0.4094(5) 0.9885(4) 0.0826(2) 0.0551(14) Uani d . 1.0 A .
C C7 0.6909(5) 0.8298(4) 0.1201(3) 0.0630(15) Uani d . 1.0 A .
H H7A 0.7403 0.873 0.0857 0.076 Uiso calc R 1.0 . .
H H7B 0.717 0.7622 0.1158 0.076 Uiso calc R 1.0 . .
C C8 0.7048(4) 0.8342(4) 0.1860(2) 0.0528(13) Uani d . 1.0 . .
C C9 0.6867(4) 0.7558(4) 0.2404(3) 0.0526(13) Uani d . 1.0 A .
H H9 0.6696 0.6978 0.2354 0.063 Uiso calc R 1.0 . .
C C10 0.6929(4) 0.7598(3) 0.3012(2) 0.0490(12) Uani d . 1.0 . .
C C11 0.7155(4) 0.8452(4) 0.3105(2) 0.0501(12) Uani d . 1.0 A .
C C12 0.7347(4) 0.9235(4) 0.2560(2) 0.0503(13) Uani d . 1.0 . .
H H12 0.7517 0.9817 0.2609 0.06 Uiso calc R 1.0 A .
C C13 0.7297(4) 0.9185(4) 0.1951(2) 0.0507(13) Uani d . 1.0 A .
C C14 0.7154(4) 0.8529(4) 0.3774(2) 0.0520(13) Uani d . 1.0 . .
H H14A 0.7708 0.8965 0.3743 0.062 Uiso calc R 1.0 A .
H H14B 0.7413 0.7875 0.4045 0.062 Uiso calc R 1.0 . .
C C15 0.5963(4) 0.8924(4) 0.4093(2) 0.0463(12) Uani d . 1.0 A .
C C16 0.5173(4) 0.8293(4) 0.4464(2) 0.0495(13) Uani d . 1.0 . .
H H16 0.5398 0.7607 0.4529 0.059 Uiso calc R 1.0 A .
C C17 0.4078(4) 0.8649(4) 0.4736(2) 0.0495(13) Uani d . 1.0 A .
C C18 0.3720(4) 0.9646(4) 0.4663(2) 0.0438(11) Uani d . 1.0 . .
C C19 0.4506(4) 1.0283(4) 0.4293(2) 0.0449(12) Uani d . 1.0 A .
H H19 0.4285 1.0967 0.4236 0.054 Uiso calc R 1.0 . .
C C20 0.5600(4) 0.9924(3) 0.4010(2) 0.0435(12) Uani d . 1.0 . .
C C21 0.2523(4) 1.0035(4) 0.4968(2) 0.0499(13) Uani d . 1.0 A .
H H21A 0.2548 1.0638 0.5084 0.06 Uiso calc R 1.0 . .
H H21B 0.2249 0.9547 0.5369 0.06 Uiso calc R 1.0 . .
C C22 0.1682(4) 1.0258(4) 0.4505(2) 0.0466(12) Uani d . 1.0 . .
C C23 0.1081(4) 0.9528(4) 0.4508(2) 0.0490(12) Uani d . 1.0 A .
H H23 0.1182 0.8904 0.4806 0.059 Uiso calc R 1.0 . .
C C24 0.0340(4) 0.9712(4) 0.4076(2) 0.0479(12) Uani d . 1.0 . .
C C25 0.0158(4) 1.0628(4) 0.3637(2) 0.0498(12) Uani d . 1.0 A .
C C26 0.0754(4) 1.1355(4) 0.3645(2) 0.0516(13) Uani d . 1.0 . .
H H26 0.0648 1.1984 0.3353 0.062 Uiso calc R 1.0 A .
C C27 0.1494(4) 1.1167(4) 0.4074(2) 0.0514(13) Uani d . 1.0 A .
C C28 -0.0628(4) 1.0820(4) 0.3163(2) 0.0562(14) Uani d . 1.0 . .
H H28A -0.0939 1.1526 0.3049 0.067 Uiso calc R 1.0 A .
H H28B -0.1288 1.0455 0.3369 0.067 Uiso calc R 1.0 . .
C C29 -0.0008(4) 1.0519(4) 0.2551(2) 0.0546(13) Uani d . 1.0 A .
C C30 0.0193(4) 0.9536(4) 0.2548(2) 0.0514(13) Uani d . 1.0 . .
H H30 -0.0114 0.9068 0.2921 0.062 Uiso calc R 1.0 A .
C C31 0.0829(4) 0.9226(4) 0.2013(2) 0.0491(12) Uani d . 1.0 A .
C C32 0.1313(4) 0.9886(4) 0.1466(2) 0.0535(13) Uani d . 1.0 . .
C C33 0.1088(5) 1.0876(4) 0.1467(2) 0.0559(14) Uani d . 1.0 A .
H H33 0.1389 1.1347 0.1094 0.067 Uiso calc R 1.0 . .
C C34 0.0445(5) 1.1175(4) 0.1995(3) 0.0573(14) Uani d . 1.0 . .
C C35 0.2089(4) 0.9532(4) 0.0900(2) 0.0603(15) Uani d . 1.0 A .
H H35A 0.1786 0.8981 0.0849 0.072 Uiso calc R 1.0 . .
H H35B 0.2058 1.0068 0.0498 0.072 Uiso calc R 1.0 . .
C C44 0.6664(7) 0.5926(4) 0.3468(3) 0.092(2) Uani d . 1.0 . .
H H44A 0.5952 0.5992 0.3306 0.11 Uiso calc R 1.0 A .
H H44B 0.6642 0.5423 0.388 0.11 Uiso calc R 1.0 . .
H H44C 0.7331 0.5736 0.3153 0.11 Uiso calc R 1.0 . .
C C45 0.7986(7) 1.0699(6) 0.1419(4) 0.114(3) Uani d . 1.0 . .
H H45A 0.8717 1.0424 0.1581 0.136 Uiso calc R 1.0 . .
H H45B 0.7478 1.1078 0.1713 0.136 Uiso calc R 1.0 . .
C C46 0.8231(9) 1.1357(6) 0.0740(4) 0.112(3) Uani d . 1.0 . .
C C47 0.9220(10) 1.1362(9) 0.0294(5) 0.170(5) Uani d . 1.0 . .
H H47 0.9845 1.0849 0.0375 0.204 Uiso calc R 1.0 . .
C C48 0.9352(10) 1.2123(8) -0.0301(4) 0.139(5) Uani d . 1.0 . .
H H48 1.0072 1.2172 -0.0592 0.167 Uiso calc R 1.0 . .
C C49 0.8391(11) 1.2761(7) -0.0419(4) 0.120(3) Uani d . 1.0 . .
H H49 0.8457 1.326 -0.0815 0.144 Uiso calc R 1.0 . .
C C50 0.7307(10) 1.2757(6) -0.0014(4) 0.128(3) Uani d . 1.0 . .
H H50 0.6651 1.3204 -0.014 0.153 Uiso calc R 1.0 . .
C C51 0.7233(11) 1.2078(7) 0.0575(4) 0.146(4) Uani d . 1.0 . .
H H51 0.6525 1.2079 0.0878 0.175 Uiso calc R 1.0 . .
C C52 0.3455(5) 0.7086(4) 0.5092(3) 0.082(2) Uani d . 1.0 . .
H H52A 0.4163 0.675 0.5265 0.099 Uiso calc R 1.0 . .
H H52B 0.3571 0.7044 0.4641 0.099 Uiso calc R 1.0 . .
C C53 0.2439(5) 0.6598(4) 0.5493(3) 0.0691(16) Uani d . 1.0 . .
C C54 0.1933(6) 0.6083(5) 0.5236(3) 0.085(2) Uani d . 1.0 . .
H H54 0.2186 0.6073 0.4795 0.103 Uiso calc R 1.0 . .
C C55 0.1034(7) 0.5564(6) 0.5624(5) 0.111(3) Uani d . 1.0 . .
H H55 0.0717 0.5169 0.5453 0.133 Uiso calc R 1.0 . .
C C56 0.0621(7) 0.5629(6) 0.6239(5) 0.106(3) Uani d . 1.0 . .
H H56 -0.0007 0.5302 0.6493 0.127 Uiso calc R 1.0 . .
C C57 0.1102(6) 0.6162(5) 0.6494(4) 0.093(2) Uani d . 1.0 . .
H H57 0.0817 0.6198 0.6929 0.112 Uiso calc R 1.0 . .
C C58 0.2001(6) 0.6651(5) 0.6123(3) 0.084(2) Uani d . 1.0 . .
H H58 0.2325 0.703 0.6303 0.101 Uiso calc R 1.0 . .
C C59 0.6041(5) 1.1549(4) 0.3514(3) 0.0612(15) Uani d . 1.0 . .
H H59A 0.5856 1.1731 0.3924 0.073 Uiso calc R 1.0 A .
H H59B 0.5354 1.173 0.3315 0.073 Uiso calc R 1.0 . .
H H59C 0.6663 1.1893 0.3222 0.073 Uiso calc R 1.0 . .
C C60 -0.0021(5) 0.8059(4) 0.4431(3) 0.0602(15) Uani d . 1.0 . .
H H60A 0.0807 0.7828 0.4318 0.072 Uiso calc R 1.0 A .
H H60B -0.0465 0.7633 0.4344 0.072 Uiso calc R 1.0 . .
H H60C -0.0223 0.8045 0.4891 0.072 Uiso calc R 1.0 . .
C C61 0.2170(7) 1.2714(5) 0.3643(3) 0.092(2) Uani d . 1.0 . .
H H61A 0.1379 1.3064 0.361 0.11 Uiso calc R 1.0 . .
H H61B 0.2551 1.2591 0.3219 0.11 Uiso calc R 1.0 . .
C C62 0.2846(5) 1.3325(4) 0.3824(3) 0.0697(16) Uani d . 1.0 . .
C C63 0.2596(6) 1.3477(5) 0.4426(3) 0.086(2) Uani d . 1.0 . .
H H63 0.1995 1.318 0.4739 0.103 Uiso calc R 1.0 . .
C C64 0.3199(6) 1.4056(5) 0.4595(3) 0.087(2) Uani d . 1.0 . .
H H64 0.3006 1.4159 0.5015 0.104 Uiso calc R 1.0 . .
C C65 0.4066(7) 1.4471(5) 0.4149(4) 0.094(2) Uani d . 1.0 . .
H H65 0.447 1.4881 0.4254 0.113 Uiso calc R 1.0 . .
C C66 0.4360(7) 1.4303(5) 0.3553(4) 0.094(2) Uani d . 1.0 . .
H H66 0.4975 1.459 0.3248 0.113 Uiso calc R 1.0 . .
C C67 0.3766(6) 1.3710(5) 0.3383(3) 0.0819(19) Uani d . 1.0 . .
H H67 0.3993 1.3575 0.2971 0.098 Uiso calc R 1.0 . .
C C68 0.0399(6) 0.7582(4) 0.2509(3) 0.0732(17) Uani d . 1.0 . .
H H68A -0.044 0.7828 0.2566 0.088 Uiso calc R 1.0 . .
H H68B 0.0659 0.75 0.2918 0.088 Uiso calc R 1.0 . .
C C69 0.0642(5) 0.6634(4) 0.2335(3) 0.0661(16) Uani d . 1.0 . .
C C70 0.1627(6) 0.5979(5) 0.2437(3) 0.085(2) Uani d . 1.0 . .
H H70 0.2158 0.6117 0.2643 0.102 Uiso calc R 1.0 . .
C C71 0.1862(8) 0.5116(5) 0.2243(4) 0.099(2) Uani d . 1.0 . .
H H71 0.2554 0.4679 0.2313 0.119 Uiso calc R 1.0 . .
C C72 0.1116(9) 0.4900(6) 0.1958(4) 0.104(3) Uani d . 1.0 . .
H H72 0.1284 0.431 0.1827 0.125 Uiso calc R 1.0 . .
C C73 0.0114(8) 0.5522(7) 0.1856(4) 0.102(2) Uani d . 1.0 . .
H H73 -0.0421 0.5365 0.1661 0.122 Uiso calc R 1.0 . .
C C74 -0.0110(6) 0.6399(6) 0.2043(3) 0.089(2) Uani d . 1.0 . .
H H74 -0.0798 0.6838 0.1966 0.107 Uiso calc R 1.0 . .
C C75 0.0425(8) 1.2872(5) 0.1390(4) 0.117(3) Uani d . 1.0 . .
H H75A 0.0098 1.2721 0.1071 0.141 Uiso calc R 1.0 A .
H H75B 0.126 1.2863 0.1241 0.141 Uiso calc R 1.0 . .
H H75C 0.0064 1.3522 0.1443 0.141 Uiso calc R 1.0 . .
C C76 0.3414(9) 1.1820(7) 0.2127(5) 0.168(3) Uani d DU 1.0 . .
H H76A 0.3864 1.2363 0.1947 0.252 Uiso calc R 1.0 . .
H H76B 0.2826 1.1946 0.2497 0.252 Uiso calc R 1.0 . .
H H76C 0.3036 1.1761 0.1796 0.252 Uiso calc R 1.0 . .
C C77 0.4256(8) 1.0828(7) 0.2359(4) 0.141(2) Uani d DU 1.0 . .
H H77A 0.4847 1.0658 0.1997 0.17 Uiso calc R 1.0 . .
H H77B 0.4635 1.0845 0.2707 0.17 Uiso calc R 1.0 . .
C C78 0.3331(10) 1.0139(7) 0.2610(4) 0.149(2) Uani d DU 1.0 . .
H H78A 0.29 1.0216 0.2264 0.178 Uiso calc R 1.0 . .
H H78B 0.2775 1.0322 0.298 0.178 Uiso calc R 1.0 . .
C C79 0.3891(9) 0.9056(8) 0.2827(4) 0.143(2) Uani d U 1.0 . .
H H79A 0.4405 0.8872 0.2446 0.172 Uiso calc R 1.0 . .
H H79B 0.4381 0.9004 0.3142 0.172 Uiso calc R 1.0 . .
C C80 0.3109(9) 0.8367(9) 0.3112(5) 0.148(3) Uani d U 1.0 . .
H H80A 0.2498 0.8524 0.285 0.178 Uiso calc R 1.0 . .
H H80B 0.2732 0.8443 0.3549 0.178 Uiso calc R 1.0 . .
C C81 0.3696(8) 0.7206(8) 0.3180(4) 0.146(3) Uani d U 1.0 . .
H H81A 0.4008 0.7105 0.2748 0.219 Uiso calc R 1.0 . .
H H81B 0.3106 0.6785 0.3405 0.219 Uiso calc R 1.0 . .
H H81C 0.4321 0.7044 0.3427 0.219 Uiso calc R 1.0 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C36A O1 . 1.38(3) ?
C36A C37A . 1.77(2) ?
C36A H36A . 0.99 ?
C36A H36B . 0.99 ?
C37A C42A . 1.402(12) ?
C37A C38A . 1.415(12) ?
C38A C39A . 1.415(13) ?
C38A H38A . 0.95 ?
C39A C40A . 1.351(13) ?
C39A H39A . 0.95 ?
C40A C41A . 1.328(13) ?
C40A H40A . 0.95 ?
C41A C42A . 1.402(12) ?
C41A H41A . 0.95 ?
C42A H42A . 0.95 ?
C43A O2 . 1.54(4) ?
C43A H43A . 0.98 ?
C43A H43B . 0.98 ?
C43A H43C . 0.98 ?
C36B O2 . 1.36(4) ?
C36B C37B . 1.74(2) ?
C36B H36C . 0.99 ?
C36B H36D . 0.99 ?
C37B C42B . 1.407(8) ?
C37B C38B . 1.415(9) ?
C38B C39B . 1.439(9) ?
C38B H38B . 0.95 ?
C39B C40B . 1.376(9) ?
C39B H39B . 0.95 ?
C40B C41B . 1.356(9) ?
C40B H40B . 0.95 ?
C41B C42B . 1.399(9) ?
C41B H41B . 0.95 ?
C42B H42B . 0.95 ?
C43B O1 . 1.46(2) ?
C43B H43D . 0.98 ?
C43B H43E . 0.98 ?
C43B H43F . 0.98 ?
O1 C3 . 1.390(7) ?
O2 C6 . 1.393(7) ?
O3 C10 . 1.379(6) ?
O3 C44 . 1.428(7) ?
O4 C45 . 1.378(7) ?
O4 C13 . 1.384(6) ?
O5 C52 . 1.381(7) ?
O5 C17 . 1.394(5) ?
O6 C20 . 1.391(5) ?
O6 C59 . 1.419(6) ?
O7 C24 . 1.386(5) ?
O7 C60 . 1.408(6) ?
O8 C61 . 1.356(7) ?
O8 C27 . 1.399(5) ?
O9 C31 . 1.390(6) ?
O9 C68 . 1.437(5) ?
O10 C34 . 1.393(7) ?
O10 C75 . 1.440(8) ?
C1 C2 . 1.385(8) ?
C1 C6 . 1.401(7) ?
C1 C35 . 1.508(7) ?
C2 C3 . 1.392(8) ?
C3 C4 . 1.414(7) ?
C4 C5 . 1.385(8) ?
C4 C7 . 1.510(8) ?
C5 C6 . 1.395(8) ?
C7 C8 . 1.524(7) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.394(7) ?
C8 C13 . 1.396(7) ?
C9 C10 . 1.380(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.404(7) ?
C11 C12 . 1.396(6) ?
C11 C14 . 1.512(7) ?
C12 C13 . 1.383(7) ?
C12 H12 . 0.95 ?
C14 C15 . 1.516(7) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C20 . 1.393(7) ?
C15 C16 . 1.401(6) ?
C16 C17 . 1.375(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.391(7) ?
C18 C19 . 1.402(6) ?
C18 C21 . 1.508(7) ?
C19 C20 . 1.383(7) ?
C19 H19 . 0.95 ?
C21 C22 . 1.525(6) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C27 . 1.385(7) ?
C22 C23 . 1.401(6) ?
C23 C24 . 1.389(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.400(7) ?
C25 C26 . 1.401(6) ?
C25 C28 . 1.499(7) ?
C26 C27 . 1.381(7) ?
C26 H26 . 0.95 ?
C28 C29 . 1.519(7) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C34 . 1.383(7) ?
C29 C30 . 1.398(7) ?
C30 C31 . 1.385(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.388(6) ?
C32 C33 . 1.404(7) ?
C32 C35 . 1.524(7) ?
C33 C34 . 1.370(8) ?
C33 H33 . 0.95 ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C46 . 1.514(9) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 C47 . 1.353(14) ?
C46 C51 . 1.457(14) ?
C47 C48 . 1.440(12) ?
C47 H47 . 0.95 ?
C48 C49 . 1.347(14) ?
C48 H48 . 0.95 ?
C49 C50 . 1.397(13) ?
C49 H49 . 0.95 ?
C50 C51 . 1.372(10) ?
C50 H50 . 0.95 ?
C51 H51 . 0.95 ?
C52 C53 . 1.502(7) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.364(9) ?
C53 C58 . 1.383(9) ?
C54 C55 . 1.411(9) ?
C54 H54 . 0.95 ?
C55 C56 . 1.354(11) ?
C55 H55 . 0.95 ?
C56 C57 . 1.361(11) ?
C56 H56 . 0.95 ?
C57 C58 . 1.379(8) ?
C57 H57 . 0.95 ?
C58 H58 . 0.95 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 C62 . 1.508(8) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 C63 . 1.363(9) ?
C62 C67 . 1.382(8) ?
C63 C64 . 1.394(8) ?
C63 H63 . 0.95 ?
C64 C65 . 1.357(9) ?
C64 H64 . 0.95 ?
C65 C66 . 1.358(10) ?
C65 H65 . 0.95 ?
C66 C67 . 1.404(9) ?
C66 H66 . 0.95 ?
C67 H67 . 0.95 ?
C68 C69 . 1.490(8) ?
C68 H68A . 0.99 ?
C68 H68B . 0.99 ?
C69 C70 . 1.373(9) ?
C69 C74 . 1.374(9) ?
C70 C71 . 1.393(10) ?
C70 H70 . 0.95 ?
C71 C72 . 1.344(11) ?
C71 H71 . 0.95 ?
C72 C73 . 1.368(11) ?
C72 H72 . 0.95 ?
C73 C74 . 1.405(10) ?
C73 H73 . 0.95 ?
C74 H74 . 0.95 ?
C75 H75A . 0.98 ?
C75 H75B . 0.98 ?
C75 H75C . 0.98 ?
C76 C77 . 1.599(5) ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
C77 C78 . 1.545(12) ?
C77 H77A . 0.99 ?
C77 H77B . 0.99 ?
C78 C79 . 1.553(13) ?
C78 H78A . 0.99 ?
C78 H78B . 0.99 ?
C79 C80 . 1.421(11) ?
C79 H79A . 0.99 ?
C79 H79B . 0.99 ?
C80 C81 . 1.660(14) ?
C80 H80A . 0.99 ?
C80 H80B . 0.99 ?
C81 H81A . 0.98 ?
C81 H81B . 0.98 ?
C81 H81C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C36A C37A . . 100.6(17) ?
O1 C36A H36A . . 111.7 ?
C37A C36A H36A . . 111.7 ?
O1 C36A H36B . . 111.7 ?
C37A C36A H36B . . 111.7 ?
H36A C36A H36B . . 109.4 ?
C42A C37A C38A . . 116.3(10) ?
C42A C37A C36A . . 124.5(13) ?
C38A C37A C36A . . 118.8(13) ?
C39A C38A C37A . . 121.0(10) ?
C39A C38A H38A . . 119.5 ?
C37A C38A H38A . . 119.5 ?
C40A C39A C38A . . 118.7(11) ?
C40A C39A H39A . . 120.6 ?
C38A C39A H39A . . 120.6 ?
C41A C40A C39A . . 122.7(11) ?
C41A C40A H40A . . 118.6 ?
C39A C40A H40A . . 118.6 ?
C40A C41A C42A . . 120.2(11) ?
C40A C41A H41A . . 119.9 ?
C42A C41A H41A . . 119.9 ?
C37A C42A C41A . . 121.1(10) ?
C37A C42A H42A . . 119.5 ?
C41A C42A H42A . . 119.5 ?
O2 C43A H43A . . 109.5 ?
O2 C43A H43B . . 109.5 ?
H43A C43A H43B . . 109.5 ?
O2 C43A H43C . . 109.5 ?
H43A C43A H43C . . 109.5 ?
H43B C43A H43C . . 109.5 ?
O2 C36B C37B . . 107.(2) ?
O2 C36B H36C . . 110.3 ?
C37B C36B H36C . . 110.3 ?
O2 C36B H36D . . 110.3 ?
C37B C36B H36D . . 110.3 ?
H36C C36B H36D . . 108.5 ?
C42B C37B C38B . . 117.2(11) ?
C42B C37B C36B . . 122.7(14) ?
C38B C37B C36B . . 119.9(13) ?
C37B C38B C39B . . 122.8(11) ?
C37B C38B H38B . . 118.6 ?
C39B C38B H38B . . 118.6 ?
C40B C39B C38B . . 114.8(12) ?
C40B C39B H39B . . 122.6 ?
C38B C39B H39B . . 122.6 ?
C41B C40B C39B . . 124.7(12) ?
C41B C40B H40B . . 117.6 ?
C39B C40B H40B . . 117.6 ?
C40B C41B C42B . . 119.4(11) ?
C40B C41B H41B . . 120.3 ?
C42B C41B H41B . . 120.3 ?
C41B C42B C37B . . 120.3(11) ?
C41B C42B H42B . . 119.9 ?
C37B C42B H42B . . 119.9 ?
O1 C43B H43D . . 109.5 ?
O1 C43B H43E . . 109.5 ?
H43D C43B H43E . . 109.5 ?
O1 C43B H43F . . 109.5 ?
H43D C43B H43F . . 109.5 ?
H43E C43B H43F . . 109.5 ?
C36A O1 C3 . . 113.4(10) ?
C36A O1 C43B . . 16.0(19) ?
C3 O1 C43B . . 125.8(10) ?
C36B O2 C6 . . 114.6(11) ?
C36B O2 C43A . . 9.(3) ?
C6 O2 C43A . . 119.8(11) ?
C10 O3 C44 . . 116.7(4) ?
C45 O4 C13 . . 118.8(4) ?
C52 O5 C17 . . 118.6(4) ?
C20 O6 C59 . . 117.1(4) ?
C24 O7 C60 . . 117.5(4) ?
C61 O8 C27 . . 120.7(4) ?
C31 O9 C68 . . 117.5(4) ?
C34 O10 C75 . . 117.5(5) ?
C2 C1 C6 . . 118.1(5) ?
C2 C1 C35 . . 121.1(4) ?
C6 C1 C35 . . 120.8(5) ?
C1 C2 C3 . . 121.3(5) ?
O1 C3 C2 . . 124.2(5) ?
O1 C3 C4 . . 115.7(5) ?
C2 C3 C4 . . 120.1(5) ?
C5 C4 C3 . . 118.8(5) ?
C5 C4 C7 . . 120.1(4) ?
C3 C4 C7 . . 121.0(5) ?
C4 C5 C6 . . 120.2(5) ?
O2 C6 C5 . . 123.2(5) ?
O2 C6 C1 . . 115.4(5) ?
C5 C6 C1 . . 121.4(6) ?
C4 C7 C8 . . 111.3(4) ?
C4 C7 H7A . . 109.4 ?
C8 C7 H7A . . 109.4 ?
C4 C7 H7B . . 109.4 ?
C8 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
C9 C8 C13 . . 117.5(5) ?
C9 C8 C7 . . 120.9(5) ?
C13 C8 C7 . . 121.5(5) ?
C10 C9 C8 . . 122.1(5) ?
C10 C9 H9 . . 118.9 ?
C8 C9 H9 . . 118.9 ?
O3 C10 C9 . . 123.8(4) ?
O3 C10 C11 . . 115.9(4) ?
C9 C10 C11 . . 120.3(4) ?
C12 C11 C10 . . 117.6(5) ?
C12 C11 C14 . . 121.4(4) ?
C10 C11 C14 . . 120.9(4) ?
C13 C12 C11 . . 121.6(5) ?
C13 C12 H12 . . 119.2 ?
C11 C12 H12 . . 119.2 ?
C12 C13 O4 . . 123.1(4) ?
C12 C13 C8 . . 120.8(4) ?
O4 C13 C8 . . 116.1(4) ?
C11 C14 C15 . . 111.6(4) ?
C11 C14 H14A . . 109.3 ?
C15 C14 H14A . . 109.3 ?
C11 C14 H14B . . 109.3 ?
C15 C14 H14B . . 109.3 ?
H14A C14 H14B . . 108.0 ?
C20 C15 C16 . . 117.7(4) ?
C20 C15 C14 . . 121.5(4) ?
C16 C15 C14 . . 120.8(5) ?
C17 C16 C15 . . 121.0(5) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C16 C17 C18 . . 121.4(4) ?
C16 C17 O5 . . 123.3(5) ?
C18 C17 O5 . . 115.2(4) ?
C17 C18 C19 . . 117.9(4) ?
C17 C18 C21 . . 121.4(4) ?
C19 C18 C21 . . 120.8(4) ?
C20 C19 C18 . . 120.6(5) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 O6 . . 122.8(4) ?
C19 C20 C15 . . 121.3(4) ?
O6 C20 C15 . . 115.9(4) ?
C18 C21 C22 . . 110.9(4) ?
C18 C21 H21A . . 109.5 ?
C22 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
C22 C21 H21B . . 109.5 ?
H21A C21 H21B . . 108.0 ?
C27 C22 C23 . . 118.4(4) ?
C27 C22 C21 . . 122.0(4) ?
C23 C22 C21 . . 119.6(4) ?
C24 C23 C22 . . 120.2(5) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
O7 C24 C23 . . 123.0(4) ?
O7 C24 C25 . . 115.7(4) ?
C23 C24 C25 . . 121.3(4) ?
C24 C25 C26 . . 117.9(5) ?
C24 C25 C28 . . 121.2(4) ?
C26 C25 C28 . . 120.9(5) ?
C27 C26 C25 . . 120.6(5) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C26 C27 C22 . . 121.6(4) ?
C26 C27 O8 . . 123.7(4) ?
C22 C27 O8 . . 114.7(4) ?
C25 C28 C29 . . 112.0(4) ?
C25 C28 H28A . . 109.2 ?
C29 C28 H28A . . 109.2 ?
C25 C28 H28B . . 109.2 ?
C29 C28 H28B . . 109.2 ?
H28A C28 H28B . . 107.9 ?
C34 C29 C30 . . 117.1(5) ?
C34 C29 C28 . . 122.6(5) ?
C30 C29 C28 . . 120.1(4) ?
C31 C30 C29 . . 121.7(4) ?
C31 C30 H30 . . 119.1 ?
C29 C30 H30 . . 119.1 ?
C30 C31 C32 . . 120.7(5) ?
C30 C31 O9 . . 123.1(4) ?
C32 C31 O9 . . 116.2(4) ?
C31 C32 C33 . . 117.3(5) ?
C31 C32 C35 . . 120.5(5) ?
C33 C32 C35 . . 122.1(4) ?
C34 C33 C32 . . 121.4(4) ?
C34 C33 H33 . . 119.3 ?
C32 C33 H33 . . 119.3 ?
C33 C34 C29 . . 121.7(5) ?
C33 C34 O10 . . 122.0(4) ?
C29 C34 O10 . . 116.3(5) ?
C1 C35 C32 . . 113.3(4) ?
C1 C35 H35A . . 108.9 ?
C32 C35 H35A . . 108.9 ?
C1 C35 H35B . . 108.9 ?
C32 C35 H35B . . 108.9 ?
H35A C35 H35B . . 107.7 ?
O3 C44 H44A . . 109.5 ?
O3 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
O3 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
O4 C45 C46 . . 108.6(6) ?
O4 C45 H45A . . 110.0 ?
C46 C45 H45A . . 110.0 ?
O4 C45 H45B . . 110.0 ?
C46 C45 H45B . . 110.0 ?
H45A C45 H45B . . 108.4 ?
C47 C46 C51 . . 118.3(8) ?
C47 C46 C45 . . 129.2(10) ?
C51 C46 C45 . . 112.5(9) ?
C46 C47 C48 . . 121.9(11) ?
C46 C47 H47 . . 119.0 ?
C48 C47 H47 . . 119.0 ?
C49 C48 C47 . . 115.8(11) ?
C49 C48 H48 . . 122.1 ?
C47 C48 H48 . . 122.1 ?
C48 C49 C50 . . 125.9(9) ?
C48 C49 H49 . . 117.0 ?
C50 C49 H49 . . 117.0 ?
C51 C50 C49 . . 116.9(10) ?
C51 C50 H50 . . 121.6 ?
C49 C50 H50 . . 121.6 ?
C50 C51 C46 . . 120.6(10) ?
C50 C51 H51 . . 119.7 ?
C46 C51 H51 . . 119.7 ?
O5 C52 C53 . . 109.6(5) ?
O5 C52 H52A . . 109.8 ?
C53 C52 H52A . . 109.8 ?
O5 C52 H52B . . 109.8 ?
C53 C52 H52B . . 109.8 ?
H52A C52 H52B . . 108.2 ?
C54 C53 C58 . . 118.7(5) ?
C54 C53 C52 . . 119.6(6) ?
C58 C53 C52 . . 121.7(6) ?
C53 C54 C55 . . 120.0(7) ?
C53 C54 H54 . . 120.0 ?
C55 C54 H54 . . 120.0 ?
C56 C55 C54 . . 120.0(8) ?
C56 C55 H55 . . 120.0 ?
C54 C55 H55 . . 120.0 ?
C55 C56 C57 . . 120.3(7) ?
C55 C56 H56 . . 119.9 ?
C57 C56 H56 . . 119.9 ?
C56 C57 C58 . . 120.0(7) ?
C56 C57 H57 . . 120.0 ?
C58 C57 H57 . . 120.0 ?
C57 C58 C53 . . 120.9(7) ?
C57 C58 H58 . . 119.5 ?
C53 C58 H58 . . 119.5 ?
O6 C59 H59A . . 109.5 ?
O6 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
O6 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
O7 C60 H60A . . 109.5 ?
O7 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
O7 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
O8 C61 C62 . . 108.8(5) ?
O8 C61 H61A . . 109.9 ?
C62 C61 H61A . . 109.9 ?
O8 C61 H61B . . 109.9 ?
C62 C61 H61B . . 109.9 ?
H61A C61 H61B . . 108.3 ?
C63 C62 C67 . . 118.9(6) ?
C63 C62 C61 . . 121.2(5) ?
C67 C62 C61 . . 119.8(6) ?
C62 C63 C64 . . 121.8(6) ?
C62 C63 H63 . . 119.1 ?
C64 C63 H63 . . 119.1 ?
C65 C64 C63 . . 118.9(7) ?
C65 C64 H64 . . 120.5 ?
C63 C64 H64 . . 120.5 ?
C64 C65 C66 . . 120.5(6) ?
C64 C65 H65 . . 119.8 ?
C66 C65 H65 . . 119.8 ?
C65 C66 C67 . . 120.9(6) ?
C65 C66 H66 . . 119.6 ?
C67 C66 H66 . . 119.6 ?
C62 C67 C66 . . 118.9(7) ?
C62 C67 H67 . . 120.6 ?
C66 C67 H67 . . 120.6 ?
O9 C68 C69 . . 107.2(4) ?
O9 C68 H68A . . 110.3 ?
C69 C68 H68A . . 110.3 ?
O9 C68 H68B . . 110.3 ?
C69 C68 H68B . . 110.3 ?
H68A C68 H68B . . 108.5 ?
C70 C69 C74 . . 117.4(6) ?
C70 C69 C68 . . 122.2(6) ?
C74 C69 C68 . . 120.3(7) ?
C69 C70 C71 . . 121.3(7) ?
C69 C70 H70 . . 119.4 ?
C71 C70 H70 . . 119.4 ?
C72 C71 C70 . . 120.4(8) ?
C72 C71 H71 . . 119.8 ?
C70 C71 H71 . . 119.8 ?
C71 C72 C73 . . 120.4(8) ?
C71 C72 H72 . . 119.8 ?
C73 C72 H72 . . 119.8 ?
C72 C73 C74 . . 118.9(8) ?
C72 C73 H73 . . 120.5 ?
C74 C73 H73 . . 120.5 ?
C69 C74 C73 . . 121.6(7) ?
C69 C74 H74 . . 119.2 ?
C73 C74 H74 . . 119.2 ?
O10 C75 H75A . . 109.5 ?
O10 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
O10 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
C77 C76 H76A . . 109.5 ?
C77 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C77 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C78 C77 C76 . . 97.5(7) ?
C78 C77 H77A . . 112.3 ?
C76 C77 H77A . . 112.3 ?
C78 C77 H77B . . 112.3 ?
C76 C77 H77B . . 112.3 ?
H77A C77 H77B . . 109.9 ?
C77 C78 C79 . . 111.2(9) ?
C77 C78 H78A . . 109.4 ?
C79 C78 H78A . . 109.4 ?
C77 C78 H78B . . 109.4 ?
C79 C78 H78B . . 109.4 ?
H78A C78 H78B . . 108.0 ?
C80 C79 C78 . . 115.8(10) ?
C80 C79 H79A . . 108.3 ?
C78 C79 H79A . . 108.3 ?
C80 C79 H79B . . 108.3 ?
C78 C79 H79B . . 108.3 ?
H79A C79 H79B . . 107.4 ?
C79 C80 C81 . . 115.2(9) ?
C79 C80 H80A . . 108.5 ?
C81 C80 H80A . . 108.5 ?
C79 C80 H80B . . 108.5 ?
C81 C80 H80B . . 108.5 ?
H80A C80 H80B . . 107.5 ?
C80 C81 H81A . . 109.5 ?
C80 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
C80 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C36A C37A C42A . . . . 21.(3) ?
O1 C36A C37A C38A . . . . -166.1(16) ?
C42A C37A C38A C39A . . . . -1.1(16) ?
C36A C37A C38A C39A . . . . -174.5(18) ?
C37A C38A C39A C40A . . . . 0.6(17) ?
C38A C39A C40A C41A . . . . 1.0(17) ?
C39A C40A C41A C42A . . . . -2.0(17) ?
C38A C37A C42A C41A . . . . 0.1(16) ?
C36A C37A C42A C41A . . . . 173.2(18) ?
C40A C41A C42A C37A . . . . 1.4(16) ?
O2 C36B C37B C42B . . . . 149.7(18) ?
O2 C36B C37B C38B . . . . -36.(3) ?
C42B C37B C38B C39B . . . . 0.2(19) ?
C36B C37B C38B C39B . . . . -175.(2) ?
C37B C38B C39B C40B . . . . -0.1(18) ?
C38B C39B C40B C41B . . . . -5.(2) ?
C39B C40B C41B C42B . . . . 11.(2) ?
C40B C41B C42B C37B . . . . -10.(2) ?
C38B C37B C42B C41B . . . . 4.8(19) ?
C36B C37B C42B C41B . . . . 180.(2) ?
C37A C36A O1 C3 . . . . 166.1(10) ?
C37A C36A O1 C43B . . . . 23.(8) ?
C37B C36B O2 C6 . . . . -171.2(12) ?
C37B C36B O2 C43A . . . . -44.(16) ?
C6 C1 C2 C3 . . . . -0.4(7) ?
C35 C1 C2 C3 . . . . 179.5(4) ?
C36A O1 C3 C2 . . . . 10.(2) ?
C43B O1 C3 C2 . . . . 21.6(18) ?
C36A O1 C3 C4 . . . . -170.2(19) ?
C43B O1 C3 C4 . . . . -158.5(17) ?
C1 C2 C3 O1 . . . . 179.3(4) ?
C1 C2 C3 C4 . . . . -0.5(7) ?
O1 C3 C4 C5 . . . . -178.7(4) ?
C2 C3 C4 C5 . . . . 1.1(7) ?
O1 C3 C4 C7 . . . . -1.3(7) ?
C2 C3 C4 C7 . . . . 178.6(5) ?
C3 C4 C5 C6 . . . . -0.8(7) ?
C7 C4 C5 C6 . . . . -178.3(4) ?
C36B O2 C6 C5 . . . . 3.(2) ?
C43A O2 C6 C5 . . . . -5.(2) ?
C36B O2 C6 C1 . . . . -177.(2) ?
C43A O2 C6 C1 . . . . 175.(2) ?
C4 C5 C6 O2 . . . . -179.8(4) ?
C4 C5 C6 C1 . . . . -0.1(7) ?
C2 C1 C6 O2 . . . . -179.5(4) ?
C35 C1 C6 O2 . . . . 0.6(6) ?
C2 C1 C6 C5 . . . . 0.7(7) ?
C35 C1 C6 C5 . . . . -179.1(4) ?
C5 C4 C7 C8 . . . . 85.4(6) ?
C3 C4 C7 C8 . . . . -92.0(6) ?
C4 C7 C8 C9 . . . . 85.9(6) ?
C4 C7 C8 C13 . . . . -90.5(6) ?
C13 C8 C9 C10 . . . . 0.0(7) ?
C7 C8 C9 C10 . . . . -176.6(5) ?
C44 O3 C10 C9 . . . . 8.2(7) ?
C44 O3 C10 C11 . . . . -172.9(5) ?
C8 C9 C10 O3 . . . . -179.8(5) ?
C8 C9 C10 C11 . . . . 1.4(8) ?
O3 C10 C11 C12 . . . . 179.1(4) ?
C9 C10 C11 C12 . . . . -2.0(7) ?
O3 C10 C11 C14 . . . . -2.7(7) ?
C9 C10 C11 C14 . . . . 176.2(4) ?
C10 C11 C12 C13 . . . . 1.2(7) ?
C14 C11 C12 C13 . . . . -177.0(5) ?
C11 C12 C13 O4 . . . . 178.3(5) ?
C11 C12 C13 C8 . . . . 0.1(8) ?
C45 O4 C13 C12 . . . . 18.4(8) ?
C45 O4 C13 C8 . . . . -163.4(6) ?
C9 C8 C13 C12 . . . . -0.7(7) ?
C7 C8 C13 C12 . . . . 175.8(5) ?
C9 C8 C13 O4 . . . . -179.0(4) ?
C7 C8 C13 O4 . . . . -2.4(7) ?
C12 C11 C14 C15 . . . . 88.4(5) ?
C10 C11 C14 C15 . . . . -89.7(6) ?
C11 C14 C15 C20 . . . . -88.5(5) ?
C11 C14 C15 C16 . . . . 89.2(5) ?
C20 C15 C16 C17 . . . . 0.1(7) ?
C14 C15 C16 C17 . . . . -177.7(4) ?
C15 C16 C17 C18 . . . . -1.2(7) ?
C15 C16 C17 O5 . . . . 179.5(4) ?
C52 O5 C17 C16 . . . . -13.5(7) ?
C52 O5 C17 C18 . . . . 167.2(5) ?
C16 C17 C18 C19 . . . . 1.1(7) ?
O5 C17 C18 C19 . . . . -179.5(4) ?
C16 C17 C18 C21 . . . . -179.3(4) ?
O5 C17 C18 C21 . . . . 0.1(6) ?
C17 C18 C19 C20 . . . . 0.1(6) ?
C21 C18 C19 C20 . . . . -179.5(4) ?
C18 C19 C20 O6 . . . . 179.0(4) ?
C18 C19 C20 C15 . . . . -1.3(7) ?
C59 O6 C20 C19 . . . . -3.0(6) ?
C59 O6 C20 C15 . . . . 177.3(4) ?
C16 C15 C20 C19 . . . . 1.1(7) ?
C14 C15 C20 C19 . . . . 178.9(4) ?
C16 C15 C20 O6 . . . . -179.1(4) ?
C14 C15 C20 O6 . . . . -1.4(6) ?
C17 C18 C21 C22 . . . . -90.8(5) ?
C19 C18 C21 C22 . . . . 88.7(5) ?
C18 C21 C22 C27 . . . . -90.1(6) ?
C18 C21 C22 C23 . . . . 89.4(5) ?
C27 C22 C23 C24 . . . . 1.6(7) ?
C21 C22 C23 C24 . . . . -178.0(4) ?
C60 O7 C24 C23 . . . . -8.9(7) ?
C60 O7 C24 C25 . . . . 172.3(4) ?
C22 C23 C24 O7 . . . . -179.7(4) ?
C22 C23 C24 C25 . . . . -1.1(7) ?
O7 C24 C25 C26 . . . . 179.0(4) ?
C23 C24 C25 C26 . . . . 0.3(7) ?
O7 C24 C25 C28 . . . . -2.2(7) ?
C23 C24 C25 C28 . . . . 179.0(5) ?
C24 C25 C26 C27 . . . . 0.0(7) ?
C28 C25 C26 C27 . . . . -178.7(5) ?
C25 C26 C27 C22 . . . . 0.5(8) ?
C25 C26 C27 O8 . . . . 179.5(5) ?
C23 C22 C27 C26 . . . . -1.3(7) ?
C21 C22 C27 C26 . . . . 178.3(5) ?
C23 C22 C27 O8 . . . . 179.7(4) ?
C21 C22 C27 O8 . . . . -0.8(7) ?
C61 O8 C27 C26 . . . . -10.1(9) ?
C61 O8 C27 C22 . . . . 169.0(6) ?
C24 C25 C28 C29 . . . . -85.5(6) ?
C26 C25 C28 C29 . . . . 93.2(6) ?
C25 C28 C29 C34 . . . . -97.0(6) ?
C25 C28 C29 C30 . . . . 78.7(6) ?
C34 C29 C30 C31 . . . . 0.7(7) ?
C28 C29 C30 C31 . . . . -175.2(4) ?
C29 C30 C31 C32 . . . . 1.6(7) ?
C29 C30 C31 O9 . . . . -178.5(4) ?
C68 O9 C31 C30 . . . . 8.6(7) ?
C68 O9 C31 C32 . . . . -171.4(4) ?
C30 C31 C32 C33 . . . . -2.8(7) ?
O9 C31 C32 C33 . . . . 177.2(4) ?
C30 C31 C32 C35 . . . . 175.2(4) ?
O9 C31 C32 C35 . . . . -4.8(6) ?
C31 C32 C33 C34 . . . . 1.9(7) ?
C35 C32 C33 C34 . . . . -176.1(5) ?
C32 C33 C34 C29 . . . . 0.3(8) ?
C32 C33 C34 O10 . . . . -179.6(4) ?
C30 C29 C34 C33 . . . . -1.6(7) ?
C28 C29 C34 C33 . . . . 174.1(5) ?
C30 C29 C34 O10 . . . . 178.3(4) ?
C28 C29 C34 O10 . . . . -6.0(7) ?
C75 O10 C34 C33 . . . . 14.2(8) ?
C75 O10 C34 C29 . . . . -165.7(6) ?
C2 C1 C35 C32 . . . . 97.7(6) ?
C6 C1 C35 C32 . . . . -82.4(6) ?
C31 C32 C35 C1 . . . . -84.5(6) ?
C33 C32 C35 C1 . . . . 93.4(6) ?
C13 O4 C45 C46 . . . . 170.8(6) ?
O4 C45 C46 C47 . . . . -97.4(10) ?
O4 C45 C46 C51 . . . . 83.4(9) ?
C51 C46 C47 C48 . . . . 7.4(14) ?
C45 C46 C47 C48 . . . . -171.6(7) ?
C46 C47 C48 C49 . . . . -7.5(15) ?
C47 C48 C49 C50 . . . . 1.5(15) ?
C48 C49 C50 C51 . . . . 4.3(15) ?
C49 C50 C51 C46 . . . . -4.3(14) ?
C47 C46 C51 C50 . . . . -1.3(14) ?
C45 C46 C51 C50 . . . . 177.9(8) ?
C17 O5 C52 C53 . . . . -177.1(5) ?
O5 C52 C53 C54 . . . . 128.7(7) ?
O5 C52 C53 C58 . . . . -51.6(8) ?
C58 C53 C54 C55 . . . . -4.2(10) ?
C52 C53 C54 C55 . . . . 175.4(7) ?
C53 C54 C55 C56 . . . . 4.3(12) ?
C54 C55 C56 C57 . . . . -2.7(13) ?
C55 C56 C57 C58 . . . . 1.0(13) ?
C56 C57 C58 C53 . . . . -1.0(11) ?
C54 C53 C58 C57 . . . . 2.6(10) ?
C52 C53 C58 C57 . . . . -177.1(6) ?
C27 O8 C61 C62 . . . . 176.8(5) ?
O8 C61 C62 C63 . . . . -50.1(9) ?
O8 C61 C62 C67 . . . . 127.4(7) ?
C67 C62 C63 C64 . . . . 3.9(11) ?
C61 C62 C63 C64 . . . . -178.7(7) ?
C62 C63 C64 C65 . . . . -0.7(11) ?
C63 C64 C65 C66 . . . . -1.7(12) ?
C64 C65 C66 C67 . . . . 0.9(12) ?
C63 C62 C67 C66 . . . . -4.6(10) ?
C61 C62 C67 C66 . . . . 177.9(7) ?
C65 C66 C67 C62 . . . . 2.3(11) ?
C31 O9 C68 C69 . . . . 173.4(5) ?
O9 C68 C69 C70 . . . . 82.3(7) ?
O9 C68 C69 C74 . . . . -95.6(6) ?
C74 C69 C70 C71 . . . . 0.9(9) ?
C68 C69 C70 C71 . . . . -177.0(6) ?
C69 C70 C71 C72 . . . . -0.9(11) ?
C70 C71 C72 C73 . . . . -0.1(12) ?
C71 C72 C73 C74 . . . . 1.1(11) ?
C70 C69 C74 C73 . . . . 0.0(9) ?
C68 C69 C74 C73 . . . . 178.1(6) ?
C72 C73 C74 C69 . . . . -1.1(10) ?
C76 C77 C78 C79 . . . . 175.1(7) ?
C77 C78 C79 C80 . . . . 175.4(8) ?
C78 C79 C80 C81 . . . . 166.0(8) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_User-defined
_database_code_depnum_ccdc_archive 'CCDC 1556926'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C44 H48 O12'
_chemical_formula_moiety         'C44 H48 O12'
_chemical_formula_weight         768.86
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.791(4)
_cell_length_b                   20.978(7)
_cell_length_c                   14.779(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.582(7)
_cell_angle_gamma                90.0000
_cell_volume                     3921.2(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3092
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.01
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632.00
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            25694
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6793
_reflns_number_gt                2715
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2320
_refine_ls_number_restraints     16
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6793
_refine_ls_number_parameters     517
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1065P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.2589(3) 0.8671(2) 0.1689(3) 0.0918(12) Uani 1.0 4 d . . .
O2 O 0.1479(3) 0.9789(2) 0.4780(4) 0.0995(14) Uani 1.0 4 d . . .
O3 O 0.5585(4) 0.72279(18) 0.2224(3) 0.0865(12) Uani 1.0 4 d . . .
O4 O 0.5103(3) 0.91584(17) 0.4649(3) 0.0835(12) Uani 1.0 4 d . . .
O5 O 0.5711(3) 0.60324(17) 0.2867(3) 0.0835(11) Uani 1.0 4 d . . .
O6 O 0.3971(3) 0.60455(18) 0.6068(3) 0.0786(11) Uani 1.0 4 d . . .
O7 O 0.0123(3) 0.5975(2) 0.2769(3) 0.0878(12) Uani 1.0 4 d . . .
O8 O 0.2160(3) 0.53186(17) 0.6204(3) 0.0754(11) Uani 1.0 4 d . . .
O9 O -0.1507(3) 0.69285(18) 0.2620(3) 0.0838(12) Uani 1.0 4 d . . .
O10 O 0.0515(4) 0.8398(2) 0.5444(3) 0.1039(14) Uani 1.0 4 d . . .
O11 O 0.1834(5) 0.7398(3) 0.1672(4) 0.139(2) Uani 1.0 4 d . . .
O12 O 0.2637(4) 0.6906(2) 0.2918(4) 0.1044(14) Uani 1.0 4 d . . .
C1 C 0.1029(4) 0.9141(3) 0.3497(5) 0.0711(15) Uani 1.0 4 d . . .
C2 C 0.1309(5) 0.8880(3) 0.2709(5) 0.0785(17) Uani 1.0 4 d . . .
C3 C 0.2306(5) 0.8951(3) 0.2474(4) 0.0694(15) Uani 1.0 4 d . . .
C4 C 0.3089(4) 0.9292(3) 0.3022(4) 0.0633(14) Uani 1.0 4 d . . .
C5 C 0.2798(4) 0.9580(3) 0.3789(4) 0.0712(15) Uani 1.0 4 d . . .
C6 C 0.1784(5) 0.9503(3) 0.4016(5) 0.0739(16) Uani 1.0 4 d . . .
C7 C 0.4192(4) 0.9319(3) 0.2808(4) 0.0691(15) Uani 1.0 4 d . . .
C8 C 0.4818(4) 0.8726(3) 0.3167(4) 0.0571(13) Uani 1.0 4 d . . .
C9 C 0.4966(4) 0.8236(3) 0.2573(4) 0.0659(14) Uani 1.0 4 d . . .
C10 C 0.5462(4) 0.7685(3) 0.2884(4) 0.0592(13) Uani 1.0 4 d . . .
C11 C 0.5842(4) 0.7597(3) 0.3793(4) 0.0555(13) Uani 1.0 4 d . . .
C12 C 0.5701(4) 0.8091(3) 0.4396(4) 0.0621(14) Uani 1.0 4 d . . .
C13 C 0.5212(4) 0.8646(3) 0.4078(4) 0.0612(13) Uani 1.0 4 d . . .
C14 C 0.6361(4) 0.6973(3) 0.4170(4) 0.0635(14) Uani 1.0 4 d . . .
C15 C 0.5551(4) 0.6473(3) 0.4312(4) 0.0547(13) Uani 1.0 4 d . . .
C16 C 0.5236(4) 0.6007(3) 0.3653(4) 0.0595(13) Uani 1.0 4 d . . .
C17 C 0.4487(4) 0.5563(3) 0.3793(4) 0.0616(14) Uani 1.0 4 d . . .
C18 C 0.4023(4) 0.5556(2) 0.4584(4) 0.0558(13) Uani 1.0 4 d . . .
C19 C 0.4360(4) 0.6017(3) 0.5244(4) 0.0598(13) Uani 1.0 4 d . . .
C20 C 0.5092(4) 0.6461(3) 0.5107(4) 0.0558(13) Uani 1.0 4 d . . .
C21 C 0.3168(4) 0.5069(3) 0.4689(4) 0.0623(14) Uani 1.0 4 d . . .
C22 C 0.2081(4) 0.5359(2) 0.4604(4) 0.0572(13) Uani 1.0 4 d . . .
C23 C 0.1550(4) 0.5529(3) 0.3746(4) 0.0610(14) Uani 1.0 4 d . . .
C24 C 0.0580(4) 0.5829(3) 0.3652(4) 0.0631(14) Uani 1.0 4 d . . .
C25 C 0.0087(4) 0.5962(3) 0.4392(4) 0.0634(14) Uani 1.0 4 d . . .
C26 C 0.0616(4) 0.5782(3) 0.5267(4) 0.0620(14) Uani 1.0 4 d . . .
C27 C 0.1581(4) 0.5488(3) 0.5354(4) 0.0606(13) Uani 1.0 4 d . . .
C28 C -0.0935(4) 0.6328(3) 0.4316(4) 0.0720(16) Uani 1.0 4 d . . .
C29 C -0.0765(4) 0.7034(3) 0.4157(4) 0.0625(14) Uani 1.0 4 d . . .
C30 C -0.1039(4) 0.7329(3) 0.3311(4) 0.0675(15) Uani 1.0 4 d . . .
C31 C -0.0828(4) 0.7968(3) 0.3198(4) 0.0662(15) Uani 1.0 4 d . . .
C32 C -0.0319(4) 0.8337(3) 0.3891(5) 0.0701(15) Uani 1.0 4 d . . .
C33 C -0.0029(4) 0.8032(3) 0.4741(4) 0.0741(16) Uani 1.0 4 d . . .
C34 C -0.0263(4) 0.7401(3) 0.4850(4) 0.0731(15) Uani 1.0 4 d . . .
C35 C -0.0072(4) 0.9025(3) 0.3742(5) 0.0823(17) Uani 1.0 4 d . . .
C36 C 0.2279(6) 1.0111(4) 0.5400(5) 0.126(3) Uani 1.0 4 d . . .
C37 C 0.5011(5) 0.9031(3) 0.5559(5) 0.099(2) Uani 1.0 4 d . . .
C38 C 0.5606(6) 0.5515(3) 0.2268(5) 0.103(2) Uani 1.0 4 d . . .
C39 C 0.1692(5) 0.5430(4) 0.6985(5) 0.115(3) Uani 1.0 4 d . . .
C40 C -0.1865(5) 0.7196(4) 0.1730(5) 0.105(3) Uani 1.0 4 d . . .
C41 C 0.3012(6) 0.6536(5) 0.1535(6) 0.144(3) Uani 1.0 4 d . . .
C42 C 0.2421(6) 0.6987(4) 0.2030(6) 0.102(3) Uani 1.0 4 d . . .
C43 C 0.2083(7) 0.7304(4) 0.3477(6) 0.134(3) Uani 1.0 4 d . . .
C44 C 0.2704(7) 0.7432(6) 0.4354(7) 0.201(6) Uani 1.0 4 d . . .
H1 H 0.2321 0.8306 0.1620 0.1101 Uiso 1.0 4 calc R . .
H2 H 0.0796 0.8643 0.2315 0.0942 Uiso 1.0 4 calc R . .
H3 H 0.5634 0.6865 0.2467 0.1038 Uiso 1.0 4 calc R . .
H5 H 0.3298 0.9835 0.4169 0.0855 Uiso 1.0 4 calc R . .
H6 H 0.3403 0.5839 0.6026 0.0943 Uiso 1.0 4 calc R . .
H7 H -0.0416 0.6201 0.2784 0.1053 Uiso 1.0 4 calc R . .
H7A H 0.4549 0.9705 0.3091 0.0829 Uiso 1.0 4 calc R . .
H7B H 0.4174 0.9351 0.2137 0.0829 Uiso 1.0 4 calc R . .
H9 H 0.4718 0.8283 0.1938 0.0791 Uiso 1.0 4 calc R . .
H10 H 0.0687 0.8169 0.5909 0.1247 Uiso 1.0 4 calc R . .
H12 H 0.5946 0.8043 0.5032 0.0745 Uiso 1.0 4 calc R . .
H14A H 0.6818 0.6808 0.3739 0.0762 Uiso 1.0 4 calc R . .
H14B H 0.6815 0.7059 0.4761 0.0762 Uiso 1.0 4 calc R . .
H17 H 0.4280 0.5252 0.3334 0.0739 Uiso 1.0 4 calc R . .
H20 H 0.5297 0.6772 0.5567 0.0669 Uiso 1.0 4 calc R . .
H21A H 0.3169 0.4735 0.4215 0.0748 Uiso 1.0 4 calc R . .
H21B H 0.3336 0.4860 0.5294 0.0748 Uiso 1.0 4 calc R . .
H23 H 0.1860 0.5435 0.3216 0.0732 Uiso 1.0 4 calc R . .
H26 H 0.0299 0.5866 0.5796 0.0744 Uiso 1.0 4 calc R . .
H28A H -0.1246 0.6273 0.4885 0.0864 Uiso 1.0 4 calc R . .
H28B H -0.1441 0.6155 0.3802 0.0864 Uiso 1.0 4 calc R . .
H31 H -0.1045 0.8158 0.2617 0.0795 Uiso 1.0 4 calc R . .
H34 H -0.0068 0.7212 0.5435 0.0877 Uiso 1.0 4 calc R . .
H35A H -0.0142 0.9266 0.4305 0.0988 Uiso 1.0 4 calc R . .
H35B H -0.0602 0.9195 0.3244 0.0988 Uiso 1.0 4 calc R . .
H36A H 0.2575 1.0461 0.5079 0.1516 Uiso 1.0 4 calc R . .
H36B H 0.2843 0.9810 0.5629 0.1516 Uiso 1.0 4 calc R . .
H36C H 0.1966 1.0283 0.5915 0.1516 Uiso 1.0 4 calc R . .
H37A H 0.4780 0.9418 0.5846 0.1184 Uiso 1.0 4 calc R . .
H37B H 0.5697 0.8895 0.5886 0.1184 Uiso 1.0 4 calc R . .
H37C H 0.4490 0.8692 0.5586 0.1184 Uiso 1.0 4 calc R . .
H38A H 0.6113 0.5556 0.1836 0.1232 Uiso 1.0 4 calc R . .
H38B H 0.4886 0.5505 0.1930 0.1232 Uiso 1.0 4 calc R . .
H38C H 0.5744 0.5119 0.2617 0.1232 Uiso 1.0 4 calc R . .
H39A H 0.2102 0.5215 0.7510 0.1378 Uiso 1.0 4 calc R . .
H39B H 0.0968 0.5264 0.6889 0.1378 Uiso 1.0 4 calc R . .
H39C H 0.1678 0.5889 0.7103 0.1378 Uiso 1.0 4 calc R . .
H40A H -0.2201 0.6862 0.1323 0.1265 Uiso 1.0 4 calc R . .
H40B H -0.1260 0.7371 0.1477 0.1265 Uiso 1.0 4 calc R . .
H40C H -0.2377 0.7536 0.1785 0.1265 Uiso 1.0 4 calc R . .
H41A H 0.3479 0.6277 0.1976 0.1731 Uiso 1.0 4 calc R . .
H41B H 0.3436 0.6774 0.1149 0.1731 Uiso 1.0 4 calc R . .
H41C H 0.2515 0.6258 0.1151 0.1731 Uiso 1.0 4 calc R . .
H43A H 0.1416 0.7092 0.3570 0.1610 Uiso 1.0 4 calc R . .
H43B H 0.1900 0.7712 0.3156 0.1610 Uiso 1.0 4 calc R . .
H44A H 0.3360 0.7647 0.4265 0.2409 Uiso 1.0 4 calc R . .
H44B H 0.2872 0.7029 0.4680 0.2409 Uiso 1.0 4 calc R . .
H44C H 0.2300 0.7706 0.4713 0.2409 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C3 1.395(8) yes . .
O2 C6 1.386(8) yes . .
O2 C36 1.436(8) yes . .
O3 C10 1.394(7) yes . .
O4 C13 1.387(7) yes . .
O4 C37 1.393(8) yes . .
O5 C16 1.391(7) yes . .
O5 C38 1.395(8) yes . .
O6 C19 1.384(7) yes . .
O7 C24 1.381(7) yes . .
O8 C27 1.405(6) yes . .
O8 C39 1.397(8) yes . .
O9 C30 1.387(7) yes . .
O9 C40 1.441(8) yes . .
O10 C33 1.394(7) yes . .
O11 C42 1.212(10) yes . .
O12 C42 1.311(11) yes . .
O12 C43 1.434(10) yes . .
C1 C2 1.382(10) yes . .
C1 C6 1.369(8) yes . .
C1 C35 1.525(8) yes . .
C2 C3 1.379(9) yes . .
C3 C4 1.389(8) yes . .
C4 C5 1.384(9) yes . .
C4 C7 1.492(8) yes . .
C5 C6 1.397(8) yes . .
C7 C8 1.532(7) yes . .
C8 C9 1.383(8) yes . .
C8 C13 1.377(8) yes . .
C9 C10 1.363(7) yes . .
C10 C11 1.371(7) yes . .
C11 C12 1.397(8) yes . .
C11 C14 1.534(7) yes . .
C12 C13 1.370(7) yes . .
C14 C15 1.511(7) yes . .
C15 C16 1.396(7) yes . .
C15 C20 1.390(8) yes . .
C16 C17 1.374(7) yes . .
C17 C18 1.388(8) yes . .
C18 C19 1.395(7) yes . .
C18 C21 1.522(7) yes . .
C19 C20 1.358(7) yes . .
C21 C22 1.507(7) yes . .
C22 C23 1.393(7) yes . .
C22 C27 1.387(8) yes . .
C23 C24 1.380(7) yes . .
C24 C25 1.370(8) yes . .
C25 C26 1.419(8) yes . .
C25 C28 1.506(7) yes . .
C26 C27 1.368(7) yes . .
C28 C29 1.520(8) yes . .
C29 C30 1.391(8) yes . .
C29 C34 1.364(8) yes . .
C30 C31 1.381(9) yes . .
C31 C32 1.369(8) yes . .
C32 C33 1.409(9) yes . .
C32 C35 1.501(8) yes . .
C33 C34 1.371(9) yes . .
C41 C42 1.471(13) yes . .
C43 C44 1.440(12) yes . .
O1 H1 0.840 no . .
O3 H3 0.840 no . .
O6 H6 0.840 no . .
O7 H7 0.840 no . .
O10 H10 0.840 no . .
C2 H2 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C17 H17 0.950 no . .
C20 H20 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C31 H31 0.950 no . .
C34 H34 0.950 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C6 O2 C36 117.6(5) yes . . .
C13 O4 C37 118.0(5) yes . . .
C16 O5 C38 119.2(5) yes . . .
C27 O8 C39 117.6(4) yes . . .
C30 O9 C40 118.7(5) yes . . .
C42 O12 C43 116.9(6) yes . . .
C2 C1 C6 116.2(6) yes . . .
C2 C1 C35 120.1(5) yes . . .
C6 C1 C35 123.7(6) yes . . .
C1 C2 C3 122.3(5) yes . . .
O1 C3 C2 121.9(5) yes . . .
O1 C3 C4 116.5(5) yes . . .
C2 C3 C4 121.5(6) yes . . .
C3 C4 C5 116.4(5) yes . . .
C3 C4 C7 121.3(5) yes . . .
C5 C4 C7 122.3(5) yes . . .
C4 C5 C6 121.2(5) yes . . .
O2 C6 C1 115.8(6) yes . . .
O2 C6 C5 122.0(5) yes . . .
C1 C6 C5 122.2(6) yes . . .
C4 C7 C8 110.9(5) yes . . .
C7 C8 C9 119.9(5) yes . . .
C7 C8 C13 122.3(5) yes . . .
C9 C8 C13 117.7(5) yes . . .
C8 C9 C10 121.1(5) yes . . .
O3 C10 C9 116.2(5) yes . . .
O3 C10 C11 122.1(5) yes . . .
C9 C10 C11 121.6(5) yes . . .
C10 C11 C12 117.6(5) yes . . .
C10 C11 C14 122.9(5) yes . . .
C12 C11 C14 119.5(5) yes . . .
C11 C12 C13 120.5(5) yes . . .
O4 C13 C8 116.5(5) yes . . .
O4 C13 C12 122.1(5) yes . . .
C8 C13 C12 121.4(5) yes . . .
C11 C14 C15 112.0(4) yes . . .
C14 C15 C16 121.5(5) yes . . .
C14 C15 C20 120.9(5) yes . . .
C16 C15 C20 117.5(5) yes . . .
O5 C16 C15 116.1(5) yes . . .
O5 C16 C17 123.6(5) yes . . .
C15 C16 C17 120.4(5) yes . . .
C16 C17 C18 121.9(5) yes . . .
C17 C18 C19 117.1(5) yes . . .
C17 C18 C21 119.8(5) yes . . .
C19 C18 C21 123.1(5) yes . . .
O6 C19 C18 122.1(5) yes . . .
O6 C19 C20 116.6(5) yes . . .
C18 C19 C20 121.3(5) yes . . .
C15 C20 C19 121.8(5) yes . . .
C18 C21 C22 112.8(4) yes . . .
C21 C22 C23 119.8(5) yes . . .
C21 C22 C27 122.9(5) yes . . .
C23 C22 C27 117.2(5) yes . . .
C22 C23 C24 121.2(5) yes . . .
O7 C24 C23 116.3(5) yes . . .
O7 C24 C25 121.9(5) yes . . .
C23 C24 C25 121.7(5) yes . . .
C24 C25 C26 117.4(5) yes . . .
C24 C25 C28 122.8(5) yes . . .
C26 C25 C28 119.7(5) yes . . .
C25 C26 C27 120.4(5) yes . . .
O8 C27 C22 114.9(4) yes . . .
O8 C27 C26 123.1(5) yes . . .
C22 C27 C26 122.0(5) yes . . .
C25 C28 C29 111.5(4) yes . . .
C28 C29 C30 123.4(5) yes . . .
C28 C29 C34 119.7(5) yes . . .
C30 C29 C34 116.8(6) yes . . .
O9 C30 C29 114.5(5) yes . . .
O9 C30 C31 124.7(5) yes . . .
C29 C30 C31 120.8(5) yes . . .
C30 C31 C32 122.5(6) yes . . .
C31 C32 C33 116.3(6) yes . . .
C31 C32 C35 121.4(6) yes . . .
C33 C32 C35 122.3(6) yes . . .
O10 C33 C32 116.8(6) yes . . .
O10 C33 C34 122.5(6) yes . . .
C32 C33 C34 120.7(6) yes . . .
C29 C34 C33 122.8(6) yes . . .
C1 C35 C32 114.3(5) yes . . .
O11 C42 O12 123.6(8) yes . . .
O11 C42 C41 124.9(8) yes . . .
O12 C42 C41 111.5(7) yes . . .
O12 C43 C44 111.9(7) yes . . .
C3 O1 H1 109.477 no . . .
C10 O3 H3 109.475 no . . .
C19 O6 H6 109.478 no . . .
C24 O7 H7 109.474 no . . .
C33 O10 H10 109.472 no . . .
C1 C2 H2 118.829 no . . .
C3 C2 H2 118.826 no . . .
C4 C5 H5 119.384 no . . .
C6 C5 H5 119.381 no . . .
C4 C7 H7A 109.464 no . . .
C4 C7 H7B 109.461 no . . .
C8 C7 H7A 109.455 no . . .
C8 C7 H7B 109.459 no . . .
H7A C7 H7B 108.051 no . . .
C8 C9 H9 119.447 no . . .
C10 C9 H9 119.458 no . . .
C11 C12 H12 119.756 no . . .
C13 C12 H12 119.734 no . . .
C11 C14 H14A 109.214 no . . .
C11 C14 H14B 109.217 no . . .
C15 C14 H14A 109.219 no . . .
C15 C14 H14B 109.217 no . . .
H14A C14 H14B 107.899 no . . .
C16 C17 H17 119.030 no . . .
C18 C17 H17 119.034 no . . .
C15 C20 H20 119.130 no . . .
C19 C20 H20 119.118 no . . .
C18 C21 H21A 109.017 no . . .
C18 C21 H21B 109.021 no . . .
C22 C21 H21A 109.023 no . . .
C22 C21 H21B 109.021 no . . .
H21A C21 H21B 107.794 no . . .
C22 C23 H23 119.418 no . . .
C24 C23 H23 119.418 no . . .
C25 C26 H26 119.775 no . . .
C27 C26 H26 119.775 no . . .
C25 C28 H28A 109.320 no . . .
C25 C28 H28B 109.330 no . . .
C29 C28 H28A 109.314 no . . .
C29 C28 H28B 109.318 no . . .
H28A C28 H28B 107.970 no . . .
C30 C31 H31 118.743 no . . .
C32 C31 H31 118.742 no . . .
C29 C34 H34 118.593 no . . .
C33 C34 H34 118.570 no . . .
C1 C35 H35A 108.685 no . . .
C1 C35 H35B 108.682 no . . .
C32 C35 H35A 108.690 no . . .
C32 C35 H35B 108.699 no . . .
H35A C35 H35B 107.611 no . . .
O2 C36 H36A 109.472 no . . .
O2 C36 H36B 109.484 no . . .
O2 C36 H36C 109.467 no . . .
H36A C36 H36B 109.469 no . . .
H36A C36 H36C 109.468 no . . .
H36B C36 H36C 109.467 no . . .
O4 C37 H37A 109.464 no . . .
O4 C37 H37B 109.469 no . . .
O4 C37 H37C 109.474 no . . .
H37A C37 H37B 109.471 no . . .
H37A C37 H37C 109.475 no . . .
H37B C37 H37C 109.475 no . . .
O5 C38 H38A 109.471 no . . .
O5 C38 H38B 109.472 no . . .
O5 C38 H38C 109.473 no . . .
H38A C38 H38B 109.466 no . . .
H38A C38 H38C 109.476 no . . .
H38B C38 H38C 109.468 no . . .
O8 C39 H39A 109.469 no . . .
O8 C39 H39B 109.472 no . . .
O8 C39 H39C 109.479 no . . .
H39A C39 H39B 109.463 no . . .
H39A C39 H39C 109.476 no . . .
H39B C39 H39C 109.468 no . . .
O9 C40 H40A 109.465 no . . .
O9 C40 H40B 109.473 no . . .
O9 C40 H40C 109.471 no . . .
H40A C40 H40B 109.474 no . . .
H40A C40 H40C 109.468 no . . .
H40B C40 H40C 109.476 no . . .
C42 C41 H41A 109.473 no . . .
C42 C41 H41B 109.472 no . . .
C42 C41 H41C 109.470 no . . .
H41A C41 H41B 109.469 no . . .
H41A C41 H41C 109.461 no . . .
H41B C41 H41C 109.483 no . . .
O12 C43 H43A 109.227 no . . .
O12 C43 H43B 109.230 no . . .
C44 C43 H43A 109.222 no . . .
C44 C43 H43B 109.222 no . . .
H43A C43 H43B 107.907 no . . .
C43 C44 H44A 109.472 no . . .
C43 C44 H44B 109.470 no . . .
C43 C44 H44C 109.469 no . . .
H44A C44 H44B 109.481 no . . .
H44A C44 H44C 109.466 no . . .
H44B C44 H44C 109.470 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C36 O2 C6 C1 173.0(5) no . . . .
C36 O2 C6 C5 -7.0(8) no . . . .
C37 O4 C13 C8 150.5(5) no . . . .
C37 O4 C13 C12 -30.7(7) no . . . .
C38 O5 C16 C15 166.9(4) no . . . .
C38 O5 C16 C17 -13.9(7) no . . . .
C39 O8 C27 C22 -179.3(5) no . . . .
C39 O8 C27 C26 3.3(7) no . . . .
C40 O9 C30 C29 177.1(5) no . . . .
C40 O9 C30 C31 -4.1(7) no . . . .
C42 O12 C43 C44 -149.5(6) no . . . .
C43 O12 C42 O11 4.4(10) no . . . .
C43 O12 C42 C41 -178.0(6) no . . . .
C2 C1 C6 O2 177.0(5) no . . . .
C2 C1 C6 C5 -3.1(8) no . . . .
C6 C1 C2 C3 3.1(8) no . . . .
C2 C1 C35 C32 61.5(7) no . . . .
C35 C1 C2 C3 -177.5(5) no . . . .
C6 C1 C35 C32 -119.1(6) no . . . .
C35 C1 C6 O2 -2.5(8) no . . . .
C35 C1 C6 C5 177.5(5) no . . . .
C1 C2 C3 O1 178.3(5) no . . . .
C1 C2 C3 C4 -0.0(9) no . . . .
O1 C3 C4 C5 178.6(4) no . . . .
O1 C3 C4 C7 -3.8(7) no . . . .
C2 C3 C4 C5 -2.9(8) no . . . .
C2 C3 C4 C7 174.6(5) no . . . .
C3 C4 C5 C6 2.9(8) no . . . .
C3 C4 C7 C8 -82.2(6) no . . . .
C5 C4 C7 C8 95.2(6) no . . . .
C7 C4 C5 C6 -174.6(4) no . . . .
C4 C5 C6 O2 -179.9(5) no . . . .
C4 C5 C6 C1 0.1(8) no . . . .
C4 C7 C8 C9 100.7(5) no . . . .
C4 C7 C8 C13 -76.6(6) no . . . .
C7 C8 C9 C10 -175.8(4) no . . . .
C7 C8 C13 O4 -6.1(7) no . . . .
C7 C8 C13 C12 175.1(4) no . . . .
C9 C8 C13 O4 176.6(4) no . . . .
C9 C8 C13 C12 -2.3(7) no . . . .
C13 C8 C9 C10 1.6(7) no . . . .
C8 C9 C10 O3 -178.9(4) no . . . .
C8 C9 C10 C11 -0.6(8) no . . . .
O3 C10 C11 C12 178.4(4) no . . . .
O3 C10 C11 C14 -4.5(7) no . . . .
C9 C10 C11 C12 0.2(7) no . . . .
C9 C10 C11 C14 177.3(4) no . . . .
C10 C11 C12 C13 -0.9(7) no . . . .
C10 C11 C14 C15 -80.8(6) no . . . .
C12 C11 C14 C15 96.2(5) no . . . .
C14 C11 C12 C13 -178.1(4) no . . . .
C11 C12 C13 O4 -176.8(4) no . . . .
C11 C12 C13 C8 2.0(7) no . . . .
C11 C14 C15 C16 96.1(5) no . . . .
C11 C14 C15 C20 -83.9(5) no . . . .
C14 C15 C16 O5 0.1(6) no . . . .
C14 C15 C16 C17 -179.1(4) no . . . .
C14 C15 C20 C19 179.7(4) no . . . .
C16 C15 C20 C19 -0.3(7) no . . . .
C20 C15 C16 O5 -179.9(4) no . . . .
C20 C15 C16 C17 0.9(7) no . . . .
O5 C16 C17 C18 -179.5(4) no . . . .
C15 C16 C17 C18 -0.4(7) no . . . .
C16 C17 C18 C19 -0.8(7) no . . . .
C16 C17 C18 C21 177.7(4) no . . . .
C17 C18 C19 O6 -178.5(4) no . . . .
C17 C18 C19 C20 1.4(7) no . . . .
C17 C18 C21 C22 -107.3(5) no . . . .
C19 C18 C21 C22 71.1(6) no . . . .
C21 C18 C19 O6 3.1(7) no . . . .
C21 C18 C19 C20 -177.1(4) no . . . .
O6 C19 C20 C15 179.0(4) no . . . .
C18 C19 C20 C15 -0.8(7) no . . . .
C18 C21 C22 C23 75.8(6) no . . . .
C18 C21 C22 C27 -102.2(5) no . . . .
C21 C22 C23 C24 -176.2(4) no . . . .
C21 C22 C27 O8 -0.8(7) no . . . .
C21 C22 C27 C26 176.6(4) no . . . .
C23 C22 C27 O8 -178.8(4) no . . . .
C23 C22 C27 C26 -1.4(7) no . . . .
C27 C22 C23 C24 1.9(7) no . . . .
C22 C23 C24 O7 -179.9(4) no . . . .
C22 C23 C24 C25 -1.5(7) no . . . .
O7 C24 C25 C26 178.8(4) no . . . .
O7 C24 C25 C28 -5.9(7) no . . . .
C23 C24 C25 C26 0.5(7) no . . . .
C23 C24 C25 C28 175.7(4) no . . . .
C24 C25 C26 C27 0.0(7) no . . . .
C24 C25 C28 C29 -73.8(6) no . . . .
C26 C25 C28 C29 101.4(5) no . . . .
C28 C25 C26 C27 -175.4(4) no . . . .
C25 C26 C27 O8 177.7(4) no . . . .
C25 C26 C27 C22 0.5(7) no . . . .
C25 C28 C29 C30 104.3(5) no . . . .
C25 C28 C29 C34 -71.6(6) no . . . .
C28 C29 C30 O9 1.4(7) no . . . .
C28 C29 C30 C31 -177.4(4) no . . . .
C28 C29 C34 C33 176.1(5) no . . . .
C30 C29 C34 C33 -0.1(8) no . . . .
C34 C29 C30 O9 177.4(5) no . . . .
C34 C29 C30 C31 -1.4(7) no . . . .
O9 C30 C31 C32 -176.8(4) no . . . .
C29 C30 C31 C32 1.9(8) no . . . .
C30 C31 C32 C33 -0.8(8) no . . . .
C30 C31 C32 C35 178.2(5) no . . . .
C31 C32 C33 O10 178.3(5) no . . . .
C31 C32 C33 C34 -0.6(8) no . . . .
C31 C32 C35 C1 -93.8(6) no . . . .
C33 C32 C35 C1 85.2(7) no . . . .
C35 C32 C33 O10 -0.7(8) no . . . .
C35 C32 C33 C34 -179.6(5) no . . . .
O10 C33 C34 C29 -177.8(5) no . . . .
C32 C33 C34 C29 1.1(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C7 2.788(7) no . .
O1 C8 3.324(6) no . .
O1 C9 3.255(6) no . .
O2 O10 3.369(7) no . .
O2 C2 3.586(8) no . .
O2 C35 2.820(7) no . .
O3 O5 2.678(6) no . .
O3 C14 2.949(7) no . .
O3 C15 3.475(7) no . .
O3 C16 3.391(7) no . .
O3 C38 3.595(8) no . .
O4 C4 3.263(6) no . .
O4 C5 3.157(7) no . .
O4 C7 2.816(7) no . .
O5 C10 3.483(6) no . .
O5 C11 3.551(7) no . .
O5 C14 2.797(6) no . .
O6 O8 2.806(5) no . .
O6 C21 2.964(7) no . .
O6 C22 3.322(6) no . .
O6 C27 3.296(6) no . .
O7 O9 2.874(6) no . .
O7 C28 2.920(7) no . .
O7 C29 3.335(7) no . .
O7 C30 3.358(8) no . .
O8 C21 2.795(7) no . .
O9 C28 2.802(7) no . .
O9 C34 3.579(7) no . .
O10 C1 3.421(8) no . .
O10 C35 2.839(8) no . .
O11 C43 2.646(10) no . .
C1 C4 2.844(8) no . .
C1 C31 3.404(8) no . .
C1 C33 3.372(9) no . .
C2 C5 2.725(8) no . .
C2 C31 3.499(8) no . .
C2 C32 3.126(9) no . .
C3 C6 2.726(9) no . .
C3 C8 3.258(7) no . .
C4 C9 3.404(8) no . .
C4 C13 3.222(7) no . .
C5 C8 3.382(8) no . .
C5 C36 2.796(10) no . .
C8 C11 2.796(7) no . .
C8 C37 3.566(9) no . .
C9 C12 2.735(8) no . .
C10 C13 2.729(8) no . .
C10 C15 3.296(7) no . .
C11 C16 3.423(7) no . .
C11 C20 3.305(7) no . .
C12 C15 3.402(7) no . .
C12 C37 2.842(9) no . .
C15 C18 2.814(7) no . .
C16 C19 2.751(8) no . .
C17 C20 2.733(7) no . .
C17 C22 3.492(8) no . .
C17 C38 2.846(9) no . .
C18 C23 3.222(6) no . .
C18 C27 3.484(7) no . .
C19 C22 3.236(7) no . .
C22 C25 2.822(7) no . .
C23 C26 2.750(8) no . .
C24 C27 2.742(7) no . .
C24 C29 3.207(8) no . .
C25 C30 3.489(8) no . .
C25 C34 3.142(8) no . .
C26 C29 3.443(7) no . .
C26 C39 2.800(8) no . .
C29 C32 2.831(8) no . .
C30 C33 2.737(8) no . .
C31 C34 2.715(8) no . .
C31 C40 2.868(9) no . .
C42 C44 3.525(13) no . .
O1 O11 2.838(7) no . .
O1 C42 3.579(10) no . .
O3 O10 2.929(6) no . 4_564
O3 C34 3.598(7) no . 4_564
O3 C40 3.448(8) no . 1_655
O6 C2 3.561(7) no . 4_565
O7 C37 3.248(8) no . 4_464
O10 O3 2.929(6) no . 4_465
O10 C38 3.519(8) no . 4_465
O11 O1 2.838(7) no . .
O11 C2 3.573(8) no . .
O11 C3 3.487(8) no . .
O12 C23 3.506(7) no . .
C2 O6 3.561(7) no . 4_464
C2 O11 3.573(8) no . .
C2 C43 3.587(10) no . .
C3 O11 3.487(8) no . .
C7 C23 3.458(7) no . 2_555
C18 C18 3.503(6) no . 3_666
C23 O12 3.506(7) no . .
C23 C7 3.458(7) no . 2_545
C34 O3 3.598(7) no . 4_465
C35 C38 3.486(9) no . 2_555
C37 O7 3.248(8) no . 4_565
C38 O10 3.519(8) no . 4_564
C38 C35 3.486(9) no . 2_545
C40 O3 3.448(8) no . 1_455
C40 C44 3.559(12) no . 4_464
C42 O1 3.579(10) no . .
C43 C2 3.587(10) no . .
C44 C40 3.559(12) no . 4_565
O1 H2 2.5987 no . .
O1 H7B 2.4858 no . .
O1 H9 2.8128 no . .
O2 H5 2.6200 no . .
O2 H35A 2.3583 no . .
O2 H35B 3.4626 no . .
O3 H9 2.4836 no . .
O3 H14A 2.6875 no . .
O4 H5 2.7123 no . .
O4 H7A 2.5751 no . .
O4 H12 2.6029 no . .
O5 H3 1.8418 no . .
O5 H14A 2.4020 no . .
O5 H17 2.6241 no . .
O6 H20 2.4737 no . .
O6 H21B 2.8052 no . .
O6 H39C 3.5198 no . .
O7 H23 2.4935 no . .
O7 H28B 2.7175 no . .
O8 H6 1.9787 no . .
O8 H21A 3.5972 no . .
O8 H21B 2.3656 no . .
O8 H26 2.6304 no . .
O9 H7 2.0573 no . .
O9 H28A 3.5883 no . .
O9 H28B 2.3767 no . .
O9 H31 2.6459 no . .
O10 H34 2.5976 no . .
O10 H35A 2.5359 no . .
O11 H41A 3.1426 no . .
O11 H41B 2.6435 no . .
O11 H41C 2.6971 no . .
O11 H43A 3.0025 no . .
O11 H43B 2.2792 no . .
O12 H41A 2.2985 no . .
O12 H41B 2.9585 no . .
O12 H41C 2.9271 no . .
O12 H44A 2.5856 no . .
O12 H44B 2.5895 no . .
O12 H44C 3.2223 no . .
C1 H5 3.2661 no . .
C1 H31 3.4572 no . .
C2 H1 2.5181 no . .
C2 H31 3.3541 no . .
C2 H35A 3.3127 no . .
C2 H35B 2.7594 no . .
C3 H5 3.2214 no . .
C3 H7A 3.2841 no . .
C3 H7B 2.6488 no . .
C3 H9 3.5830 no . .
C4 H1 2.9885 no . .
C4 H2 3.2606 no . .
C4 H9 3.5184 no . .
C5 H7A 2.6145 no . .
C5 H7B 3.2509 no . .
C5 H36A 2.7003 no . .
C5 H36B 2.7532 no . .
C6 H2 3.1973 no . .
C6 H35A 2.6100 no . .
C6 H35B 3.1608 no . .
C6 H36A 2.6561 no . .
C6 H36B 2.6396 no . .
C6 H36C 3.2269 no . .
C7 H1 3.4757 no . .
C7 H5 2.6849 no . .
C7 H9 2.6627 no . .
C8 H5 3.4994 no . .
C8 H12 3.2469 no . .
C9 H1 3.4685 no . .
C9 H3 3.0102 no . .
C9 H7A 3.2390 no . .
C9 H7B 2.5918 no . .
C10 H12 3.2300 no . .
C10 H14A 2.7089 no . .
C10 H14B 3.3136 no . .
C11 H3 2.4727 no . .
C11 H9 3.2374 no . .
C11 H20 3.3018 no . .
C12 H14A 3.2635 no . .
C12 H14B 2.6035 no . .
C12 H20 3.3454 no . .
C12 H37B 2.7742 no . .
C12 H37C 2.8092 no . .
C13 H5 3.5114 no . .
C13 H7A 2.7230 no . .
C13 H7B 3.3231 no . .
C13 H9 3.2231 no . .
C13 H37A 3.1909 no . .
C13 H37B 2.7025 no . .
C13 H37C 2.5374 no . .
C14 H3 2.5606 no . .
C14 H12 2.6724 no . .
C14 H20 2.6702 no . .
C15 H3 2.8649 no . .
C15 H12 3.4749 no . .
C15 H17 3.2546 no . .
C16 H3 2.6147 no . .
C16 H14A 2.6190 no . .
C16 H14B 3.2630 no . .
C16 H20 3.2422 no . .
C16 H38A 3.2045 no . .
C16 H38B 2.7304 no . .
C16 H38C 2.5577 no . .
C17 H21A 2.5609 no . .
C17 H21B 3.2000 no . .
C17 H23 3.3510 no . .
C17 H38B 2.8763 no . .
C17 H38C 2.7037 no . .
C18 H6 2.4551 no . .
C18 H20 3.2499 no . .
C18 H23 3.1839 no . .
C19 H17 3.2351 no . .
C19 H21A 3.3420 no . .
C19 H21B 2.7630 no . .
C20 H6 3.0152 no . .
C20 H12 3.5007 no . .
C20 H14A 3.2900 no . .
C20 H14B 2.6512 no . .
C21 H6 2.5364 no . .
C21 H17 2.6510 no . .
C21 H23 2.6535 no . .
C22 H6 2.6884 no . .
C22 H26 3.2599 no . .
C23 H7 3.0440 no . .
C23 H21A 2.6671 no . .
C23 H21B 3.2954 no . .
C24 H26 3.2433 no . .
C24 H28A 3.3031 no . .
C24 H28B 2.7141 no . .
C25 H7 2.4198 no . .
C25 H23 3.2497 no . .
C25 H34 3.0641 no . .
C26 H6 3.5755 no . .
C26 H28A 2.5789 no . .
C26 H28B 3.2437 no . .
C26 H34 3.1460 no . .
C26 H39B 2.6089 no . .
C26 H39C 2.8564 no . .
C27 H6 2.5042 no . .
C27 H21A 3.2374 no . .
C27 H21B 2.6153 no . .
C27 H23 3.2346 no . .
C27 H39A 3.2082 no . .
C27 H39B 2.5517 no . .
C27 H39C 2.7035 no . .
C28 H7 2.4660 no . .
C28 H26 2.6808 no . .
C28 H34 2.6188 no . .
C29 H7 2.7632 no . .
C29 H26 3.5706 no . .
C29 H31 3.2588 no . .
C30 H7 2.6508 no . .
C30 H28A 3.2523 no . .
C30 H28B 2.6401 no . .
C30 H34 3.2084 no . .
C30 H40A 3.2407 no . .
C30 H40B 2.6848 no . .
C30 H40C 2.6560 no . .
C31 H2 2.9725 no . .
C31 H35A 3.2312 no . .
C31 H35B 2.5916 no . .
C31 H40B 2.8142 no . .
C31 H40C 2.8059 no . .
C32 H2 2.9777 no . .
C32 H10 3.0863 no . .
C32 H34 3.2647 no . .
C33 H31 3.2237 no . .
C33 H35A 2.6669 no . .
C33 H35B 3.3022 no . .
C34 H10 2.4390 no . .
C34 H26 3.5425 no . .
C34 H28A 2.6845 no . .
C34 H28B 3.2873 no . .
C35 H2 2.6496 no . .
C35 H31 2.6465 no . .
C36 H5 2.4597 no . .
C36 H37A 3.4862 no . .
C37 H5 3.2431 no . .
C37 H12 2.5723 no . .
C37 H36B 3.2330 no . .
C38 H3 2.8480 no . .
C38 H17 2.5416 no . .
C39 H6 2.9084 no . .
C39 H26 2.4827 no . .
C40 H7 3.0587 no . .
C40 H31 2.5456 no . .
C42 H43A 2.7852 no . .
C42 H43B 2.4207 no . .
H1 H2 2.4414 no . .
H1 H7B 3.2355 no . .
H1 H9 3.0321 no . .
H2 H31 2.6626 no . .
H2 H35A 3.5855 no . .
H2 H35B 2.6755 no . .
H3 H9 3.2496 no . .
H3 H14A 2.2344 no . .
H3 H14B 3.5235 no . .
H3 H38A 2.9926 no . .
H3 H38B 3.0754 no . .
H5 H7A 2.4354 no . .
H5 H7B 3.5079 no . .
H5 H36A 2.1816 no . .
H5 H36B 2.3175 no . .
H5 H36C 3.4285 no . .
H5 H37A 3.0165 no . .
H5 H37C 3.3912 no . .
H6 H20 3.2627 no . .
H6 H21A 3.5187 no . .
H6 H21B 2.3162 no . .
H6 H39A 3.2227 no . .
H6 H39C 2.9086 no . .
H7 H23 3.3031 no . .
H7 H28A 3.4312 no . .
H7 H28B 2.1399 no . .
H7 H40A 3.2140 no . .
H7 H40B 3.2102 no . .
H7A H9 3.4577 no . .
H7B H9 2.3764 no . .
H10 H34 2.2909 no . .
H10 H35A 3.3594 no . .
H12 H14A 3.4994 no . .
H12 H14B 2.4054 no . .
H12 H20 2.9365 no . .
H12 H37A 3.5389 no . .
H12 H37B 2.2387 no . .
H12 H37C 2.5395 no . .
H14A H20 3.5584 no . .
H14B H20 2.4988 no . .
H17 H21A 2.3319 no . .
H17 H21B 3.4014 no . .
H17 H23 3.0979 no . .
H17 H38A 3.5154 no . .
H17 H38B 2.3808 no . .
H17 H38C 2.3024 no . .
H21A H23 2.5301 no . .
H21B H23 3.5665 no . .
H26 H28A 2.3771 no . .
H26 H28B 3.4705 no . .
H26 H34 2.8998 no . .
H26 H39A 3.4438 no . .
H26 H39B 2.1266 no . .
H26 H39C 2.4145 no . .
H28A H34 2.5395 no . .
H28B H34 3.5440 no . .
H31 H35A 3.4796 no . .
H31 H35B 2.4003 no . .
H31 H40A 3.5199 no . .
H31 H40B 2.3444 no . .
H31 H40C 2.3438 no . .
H36B H37A 2.5855 no . .
H36B H37C 3.1590 no . .
H43A H44A 2.7988 no . .
H43A H44B 2.2943 no . .
H43A H44C 2.2849 no . .
H43B H44A 2.2974 no . .
H43B H44B 2.7987 no . .
H43B H44C 2.2818 no . .
O1 H14B 3.2571 no . 4_464
O1 H20 3.2801 no . 4_464
O1 H21A 2.7064 no . 2_555
O1 H28A 3.2448 no . 4_564
O1 H43B 3.1773 no . .
O2 H35A 3.0612 no . 3_576
O2 H38A 3.2239 no . 4_465
O2 H38B 3.2215 no . 2_555
O3 H10 2.1363 no . 4_564
O3 H34 2.8992 no . 4_564
O3 H40A 3.3926 no . 1_655
O3 H40C 2.8532 no . 1_655
O3 H41A 3.3273 no . .
O3 H41B 3.1114 no . .
O4 H5 3.2602 no . 3_676
O4 H36A 3.0444 no . 3_676
O4 H36B 3.4762 no . 3_676
O4 H37A 3.0842 no . 3_676
O5 H10 3.3400 no . 4_564
O5 H21B 3.3754 no . 3_666
O5 H41A 3.0039 no . .
O6 H2 2.8257 no . 4_565
O6 H17 3.5496 no . 3_666
O6 H31 2.8369 no . 4_565
O6 H35B 3.2211 no . 4_565
O6 H38C 3.1086 no . 3_666
O6 H40B 3.3962 no . 4_565
O6 H44B 3.0954 no . .
O7 H7A 3.0091 no . 2_545
O7 H7B 3.5216 no . 2_545
O7 H37A 2.9293 no . 4_464
O7 H37B 2.9950 no . 4_464
O7 H37C 3.2834 no . 4_464
O7 H39B 3.0275 no . 3_566
O7 H43A 3.0071 no . .
O8 H28B 3.2250 no . 3_566
O8 H38C 3.1098 no . 3_666
O9 H14A 2.9058 no . 1_455
O10 H3 3.0211 no . 4_465
O10 H38A 3.0250 no . 4_465
O10 H38B 3.3597 no . 4_465
O10 H40A 3.0634 no . 4_565
O10 H41B 3.0188 no . 4_465
O10 H44C 3.0379 no . .
O11 H1 2.0077 no . .
O11 H2 3.1405 no . .
O11 H12 2.6844 no . 4_464
O11 H14B 3.0422 no . 4_464
O11 H20 2.9341 no . 4_464
O11 H37B 3.2125 no . 4_464
O12 H1 3.4975 no . .
O12 H23 3.2907 no . .
C1 H17 3.5481 no . 2_555
C1 H38B 3.1193 no . 2_555
C1 H38C 3.3077 no . 2_555
C1 H43B 3.2640 no . .
C2 H17 3.2983 no . 2_555
C2 H20 3.5130 no . 4_464
C2 H21A 3.5090 no . 2_555
C2 H43B 2.6197 no . .
C3 H17 3.5027 no . 2_555
C3 H21A 2.9758 no . 2_555
C3 H23 3.4938 no . 2_555
C3 H43B 2.8624 no . .
C4 H21A 3.5769 no . 2_555
C4 H23 3.0242 no . 2_555
C5 H23 3.5472 no . 2_555
C5 H41C 3.5452 no . 2_555
C6 H38B 3.1684 no . 2_555
C7 H23 2.9961 no . 2_555
C7 H26 3.5000 no . 4_564
C7 H37A 3.4532 no . 3_676
C7 H39B 2.9478 no . 4_564
C7 H39C 3.5185 no . 4_564
C8 H39B 3.3243 no . 4_564
C8 H39C 3.1468 no . 4_564
C8 H44A 3.4829 no . .
C9 H26 3.3114 no . 4_564
C9 H34 3.2904 no . 4_564
C9 H39B 3.6000 no . 4_564
C9 H39C 3.0172 no . 4_564
C10 H10 3.4741 no . 4_564
C10 H34 3.5878 no . 4_564
C10 H40C 3.4235 no . 1_655
C11 H44A 3.3521 no . .
C12 H41C 3.4898 no . 4_565
C12 H44A 3.1136 no . .
C13 H36A 3.4684 no . 3_676
C13 H44A 3.2038 no . .
C14 H28A 3.4175 no . 1_655
C14 H28B 3.4063 no . 1_655
C15 H21A 3.5749 no . 3_666
C15 H21B 3.1531 no . 3_666
C16 H21B 2.8675 no . 3_666
C16 H41A 3.1384 no . .
C17 H21B 3.0401 no . 3_666
C17 H41A 3.1753 no . .
C18 H21B 3.4672 no . 3_666
C18 H44B 3.4360 no . .
C19 H2 3.4015 no . 4_565
C19 H21A 3.5159 no . 3_666
C19 H44B 2.8903 no . .
C20 H1 3.3853 no . 4_565
C20 H2 3.2598 no . 4_565
C20 H21A 3.4027 no . 3_666
C20 H21B 3.5260 no . 3_666
C20 H44A 3.4393 no . .
C20 H44B 3.0579 no . .
C22 H7B 3.5280 no . 2_545
C23 H7A 3.3462 no . 2_545
C23 H7B 2.8823 no . 2_545
C23 H43A 3.2922 no . .
C24 H7A 3.4790 no . 2_545
C24 H7B 3.3455 no . 2_545
C24 H39B 3.0571 no . 3_566
C24 H43A 2.8658 no . .
C25 H39B 3.3546 no . 3_566
C25 H43A 3.2562 no . .
C26 H7B 3.5557 no . 4_465
C26 H9 3.4806 no . 4_465
C28 H14A 3.0450 no . 1_455
C28 H14B 3.4115 no . 1_455
C29 H14A 3.0973 no . 1_455
C29 H14B 3.3478 no . 1_455
C29 H43A 3.0443 no . .
C30 H14A 3.1021 no . 1_455
C30 H43A 3.1458 no . .
C31 H43A 3.3831 no . .
C31 H43B 3.5399 no . .
C32 H43A 3.5048 no . .
C32 H43B 3.4457 no . .
C33 H41B 3.0935 no . 4_465
C33 H43A 3.3542 no . .
C33 H44C 3.0636 no . .
C34 H9 3.4062 no . 4_465
C34 H41B 3.2248 no . 4_465
C34 H43A 3.1348 no . .
C34 H44C 3.3764 no . .
C35 H36C 2.9334 no . 3_576
C35 H38A 3.5329 no . 2_555
C35 H38B 3.2794 no . 2_555
C35 H38C 3.0854 no . 2_555
C36 H35A 3.1186 no . 3_576
C36 H35B 3.4666 no . 3_576
C36 H38A 3.1036 no . 4_465
C36 H39A 3.0794 no . 2_556
C36 H41C 3.3603 no . 2_555
C37 H5 3.1999 no . 3_676
C37 H7 3.4475 no . 4_565
C37 H7A 3.3150 no . 3_676
C37 H36A 3.5258 no . 3_676
C37 H41C 3.2489 no . 4_565
C38 H10 3.4258 no . 4_564
C38 H35A 3.4935 no . 2_545
C38 H35B 2.8686 no . 2_545
C38 H36C 3.2954 no . 4_564
C38 H39A 3.2796 no . 3_666
C38 H41A 3.1296 no . .
C39 H7A 3.4071 no . 4_465
C39 H7B 3.2949 no . 4_465
C39 H28B 3.5216 no . 3_566
C39 H36C 3.3292 no . 2_546
C39 H38C 3.4417 no . 3_666
C40 H3 3.5983 no . 1_455
C40 H10 3.2758 no . 4_464
C40 H37C 3.1944 no . 4_464
C40 H44B 3.4101 no . 4_464
C40 H44C 3.0191 no . 4_464
C41 H3 3.4981 no . .
C41 H12 3.3091 no . 4_464
C41 H36A 3.2875 no . 2_545
C41 H37B 3.1075 no . 4_464
C41 H38B 3.2165 no . .
C42 H1 2.8304 no . .
C42 H12 3.2593 no . 4_464
C42 H37B 3.1667 no . 4_464
C43 H1 3.5062 no . .
C43 H2 3.5659 no . .
C44 H40A 3.2513 no . 4_565
C44 H40B 3.2453 no . 4_565
H1 O11 2.0077 no . .
H1 O12 3.4975 no . .
H1 C20 3.3853 no . 4_464
H1 C42 2.8304 no . .
H1 C43 3.5062 no . .
H1 H14B 2.8322 no . 4_464
H1 H20 2.8190 no . 4_464
H1 H21A 3.2678 no . 2_555
H1 H28A 3.4811 no . 4_564
H1 H43B 2.7133 no . .
H2 O6 2.8257 no . 4_464
H2 O11 3.1405 no . .
H2 C19 3.4015 no . 4_464
H2 C20 3.2598 no . 4_464
H2 C43 3.5659 no . .
H2 H6 3.5258 no . 4_464
H2 H17 3.5053 no . 2_555
H2 H20 2.7100 no . 4_464
H2 H43B 2.6142 no . .
H3 O10 3.0211 no . 4_564
H3 C40 3.5983 no . 1_655
H3 C41 3.4981 no . .
H3 H10 2.3153 no . 4_564
H3 H34 3.5728 no . 4_564
H3 H40A 3.4539 no . 1_655
H3 H40C 3.1999 no . 1_655
H3 H41A 3.0073 no . .
H3 H41B 3.1773 no . .
H5 O4 3.2602 no . 3_676
H5 C37 3.1999 no . 3_676
H5 H37A 2.9184 no . 3_676
H5 H37B 2.9645 no . 3_676
H5 H41C 3.1732 no . 2_555
H6 H2 3.5258 no . 4_565
H6 H31 3.1555 no . 4_565
H6 H35B 3.3357 no . 4_565
H6 H38C 2.9321 no . 3_666
H6 H44B 3.2011 no . .
H7 C37 3.4475 no . 4_464
H7 H37A 3.1892 no . 4_464
H7 H37B 3.3361 no . 4_464
H7 H37C 3.2414 no . 4_464
H7 H39B 3.2059 no . 3_566
H7 H43A 3.0855 no . .
H7A O7 3.0091 no . 2_555
H7A C23 3.3462 no . 2_555
H7A C24 3.4790 no . 2_555
H7A C37 3.3150 no . 3_676
H7A C39 3.4071 no . 4_564
H7A H23 2.8800 no . 2_555
H7A H37A 2.4880 no . 3_676
H7A H37B 3.3395 no . 3_676
H7A H39A 3.5030 no . 4_564
H7A H39B 2.7237 no . 4_564
H7A H39C 3.5059 no . 4_564
H7B O7 3.5216 no . 2_555
H7B C22 3.5280 no . 2_555
H7B C23 2.8823 no . 2_555
H7B C24 3.3455 no . 2_555
H7B C26 3.5557 no . 4_564
H7B C39 3.2949 no . 4_564
H7B H21A 3.4408 no . 2_555
H7B H23 2.6451 no . 2_555
H7B H26 2.6562 no . 4_564
H7B H28A 3.5416 no . 4_564
H7B H39B 2.5113 no . 4_564
H7B H39C 3.2506 no . 4_564
H9 C26 3.4806 no . 4_564
H9 C34 3.4062 no . 4_564
H9 H26 2.6386 no . 4_564
H9 H28A 3.2365 no . 4_564
H9 H34 2.5038 no . 4_564
H9 H39B 3.4478 no . 4_564
H9 H39C 3.0296 no . 4_564
H10 O3 2.1363 no . 4_465
H10 O5 3.3400 no . 4_465
H10 C10 3.4741 no . 4_465
H10 C38 3.4258 no . 4_465
H10 C40 3.2758 no . 4_565
H10 H3 2.3153 no . 4_465
H10 H38A 3.0173 no . 4_465
H10 H38B 3.3956 no . 4_465
H10 H40A 2.6802 no . 4_565
H10 H40C 3.0063 no . 4_565
H10 H41B 2.9553 no . 4_465
H10 H44C 3.0677 no . .
H12 O11 2.6844 no . 4_565
H12 C41 3.3091 no . 4_565
H12 C42 3.2593 no . 4_565
H12 H41B 3.3844 no . 4_565
H12 H41C 2.8153 no . 4_565
H12 H44A 3.4338 no . .
H14A O9 2.9058 no . 1_655
H14A C28 3.0450 no . 1_655
H14A C29 3.0973 no . 1_655
H14A C30 3.1021 no . 1_655
H14A H28A 3.0022 no . 1_655
H14A H28B 2.6044 no . 1_655
H14A H40C 3.5523 no . 1_655
H14B O1 3.2571 no . 4_565
H14B O11 3.0422 no . 4_565
H14B C28 3.4115 no . 1_655
H14B C29 3.3478 no . 1_655
H14B H1 2.8322 no . 4_565
H14B H28A 2.9623 no . 1_655
H14B H28B 3.3953 no . 1_655
H17 O6 3.5496 no . 3_666
H17 C1 3.5481 no . 2_545
H17 C2 3.2983 no . 2_545
H17 C3 3.5027 no . 2_545
H17 H2 3.5053 no . 2_545
H17 H21B 3.4083 no . 3_666
H17 H41A 3.0155 no . .
H20 O1 3.2801 no . 4_565
H20 O11 2.9341 no . 4_565
H20 C2 3.5130 no . 4_565
H20 H1 2.8190 no . 4_565
H20 H2 2.7100 no . 4_565
H20 H40B 3.1311 no . 4_565
H20 H44A 3.4337 no . .
H20 H44B 3.2274 no . .
H21A O1 2.7064 no . 2_545
H21A C2 3.5090 no . 2_545
H21A C3 2.9758 no . 2_545
H21A C4 3.5769 no . 2_545
H21A C15 3.5749 no . 3_666
H21A C19 3.5159 no . 3_666
H21A C20 3.4027 no . 3_666
H21A H1 3.2678 no . 2_545
H21A H7B 3.4408 no . 2_545
H21B O5 3.3754 no . 3_666
H21B C15 3.1531 no . 3_666
H21B C16 2.8675 no . 3_666
H21B C17 3.0401 no . 3_666
H21B C18 3.4672 no . 3_666
H21B C20 3.5260 no . 3_666
H21B H17 3.4083 no . 3_666
H21B H28A 3.5578 no . 3_566
H21B H38C 3.1356 no . 3_666
H23 O12 3.2907 no . .
H23 C3 3.4938 no . 2_545
H23 C4 3.0242 no . 2_545
H23 C5 3.5472 no . 2_545
H23 C7 2.9961 no . 2_545
H23 H7A 2.8800 no . 2_545
H23 H7B 2.6451 no . 2_545
H23 H41A 3.4490 no . .
H23 H43A 3.5722 no . .
H26 C7 3.5000 no . 4_465
H26 C9 3.3114 no . 4_465
H26 H7B 2.6562 no . 4_465
H26 H9 2.6386 no . 4_465
H28A O1 3.2448 no . 4_465
H28A C14 3.4175 no . 1_455
H28A H1 3.4811 no . 4_465
H28A H7B 3.5416 no . 4_465
H28A H9 3.2365 no . 4_465
H28A H14A 3.0022 no . 1_455
H28A H14B 2.9623 no . 1_455
H28A H21B 3.5578 no . 3_566
H28B O8 3.2250 no . 3_566
H28B C14 3.4063 no . 1_455
H28B C39 3.5216 no . 3_566
H28B H14A 2.6044 no . 1_455
H28B H14B 3.3953 no . 1_455
H28B H39A 3.4998 no . 3_566
H28B H39B 3.2334 no . 3_566
H31 O6 2.8369 no . 4_464
H31 H6 3.1555 no . 4_464
H31 H39C 3.5208 no . 4_464
H34 O3 2.8992 no . 4_465
H34 C9 3.2904 no . 4_465
H34 C10 3.5878 no . 4_465
H34 H3 3.5728 no . 4_465
H34 H9 2.5038 no . 4_465
H34 H41B 3.1474 no . 4_465
H34 H43A 3.5806 no . .
H34 H44C 3.5140 no . .
H35A O2 3.0612 no . 3_576
H35A C36 3.1186 no . 3_576
H35A C38 3.4935 no . 2_555
H35A H36A 3.4183 no . 3_576
H35A H36C 2.4941 no . 3_576
H35A H38A 3.3296 no . 2_555
H35A H38B 3.2210 no . 2_555
H35A H38C 3.3480 no . 2_555
H35B O6 3.2211 no . 4_464
H35B C36 3.4666 no . 3_576
H35B C38 2.8686 no . 2_555
H35B H6 3.3357 no . 4_464
H35B H36C 2.5367 no . 3_576
H35B H38A 2.9270 no . 2_555
H35B H38B 2.9196 no . 2_555
H35B H38C 2.3094 no . 2_555
H35B H39A 3.2214 no . 4_464
H36A O4 3.0444 no . 3_676
H36A C13 3.4684 no . 3_676
H36A C37 3.5258 no . 3_676
H36A C41 3.2875 no . 2_555
H36A H35A 3.4183 no . 3_576
H36A H37B 3.1120 no . 3_676
H36A H39A 3.5629 no . 2_556
H36A H41A 3.5708 no . 2_555
H36A H41B 3.4419 no . 2_555
H36A H41C 2.4596 no . 2_555
H36B O4 3.4762 no . 3_676
H36B H38A 3.1374 no . 4_465
H36B H39A 2.8694 no . 2_556
H36C C35 2.9334 no . 3_576
H36C C38 3.2954 no . 4_465
H36C C39 3.3292 no . 2_556
H36C H35A 2.4941 no . 3_576
H36C H35B 2.5367 no . 3_576
H36C H38A 2.5655 no . 4_465
H36C H38C 3.2634 no . 4_465
H36C H39A 2.4551 no . 2_556
H36C H39C 3.4189 no . 2_556
H37A O4 3.0842 no . 3_676
H37A O7 2.9293 no . 4_565
H37A C7 3.4532 no . 3_676
H37A H5 2.9184 no . 3_676
H37A H7 3.1892 no . 4_565
H37A H7A 2.4880 no . 3_676
H37A H37A 3.5992 no . 3_676
H37B O7 2.9950 no . 4_565
H37B O11 3.2125 no . 4_565
H37B C41 3.1075 no . 4_565
H37B C42 3.1667 no . 4_565
H37B H5 2.9645 no . 3_676
H37B H7 3.3361 no . 4_565
H37B H7A 3.3395 no . 3_676
H37B H36A 3.1120 no . 3_676
H37B H41C 2.3210 no . 4_565
H37C O7 3.2834 no . 4_565
H37C C40 3.1944 no . 4_565
H37C H7 3.2414 no . 4_565
H37C H40A 2.8135 no . 4_565
H37C H40B 2.8300 no . 4_565
H37C H44A 3.1402 no . .
H37C H44C 3.5646 no . .
H38A O2 3.2239 no . 4_564
H38A O10 3.0250 no . 4_564
H38A C35 3.5329 no . 2_545
H38A C36 3.1036 no . 4_564
H38A H10 3.0173 no . 4_564
H38A H35A 3.3296 no . 2_545
H38A H35B 2.9270 no . 2_545
H38A H36B 3.1374 no . 4_564
H38A H36C 2.5655 no . 4_564
H38A H39A 2.8465 no . 3_666
H38B O2 3.2215 no . 2_545
H38B O10 3.3597 no . 4_564
H38B C1 3.1193 no . 2_545
H38B C6 3.1684 no . 2_545
H38B C35 3.2794 no . 2_545
H38B C41 3.2165 no . .
H38B H10 3.3956 no . 4_564
H38B H35A 3.2210 no . 2_545
H38B H35B 2.9196 no . 2_545
H38B H41A 2.4295 no . .
H38B H41B 3.3483 no . .
H38B H41C 3.4603 no . .
H38C O6 3.1086 no . 3_666
H38C O8 3.1098 no . 3_666
H38C C1 3.3077 no . 2_545
H38C C35 3.0854 no . 2_545
H38C C39 3.4417 no . 3_666
H38C H6 2.9321 no . 3_666
H38C H21B 3.1356 no . 3_666
H38C H35A 3.3480 no . 2_545
H38C H35B 2.3094 no . 2_545
H38C H36C 3.2634 no . 4_564
H38C H39A 2.8749 no . 3_666
H39A C36 3.0794 no . 2_546
H39A C38 3.2796 no . 3_666
H39A H7A 3.5030 no . 4_465
H39A H28B 3.4998 no . 3_566
H39A H35B 3.2214 no . 4_565
H39A H36A 3.5629 no . 2_546
H39A H36B 2.8694 no . 2_546
H39A H36C 2.4551 no . 2_546
H39A H38A 2.8465 no . 3_666
H39A H38C 2.8749 no . 3_666
H39B O7 3.0275 no . 3_566
H39B C7 2.9478 no . 4_465
H39B C8 3.3243 no . 4_465
H39B C9 3.6000 no . 4_465
H39B C24 3.0571 no . 3_566
H39B C25 3.3546 no . 3_566
H39B H7 3.2059 no . 3_566
H39B H7A 2.7237 no . 4_465
H39B H7B 2.5113 no . 4_465
H39B H9 3.4478 no . 4_465
H39B H28B 3.2334 no . 3_566
H39C C7 3.5185 no . 4_465
H39C C8 3.1468 no . 4_465
H39C C9 3.0172 no . 4_465
H39C H7A 3.5059 no . 4_465
H39C H7B 3.2506 no . 4_465
H39C H9 3.0296 no . 4_465
H39C H31 3.5208 no . 4_565
H39C H36C 3.4189 no . 2_546
H39C H40C 3.5730 no . 4_565
H40A O3 3.3926 no . 1_455
H40A O10 3.0634 no . 4_464
H40A C44 3.2513 no . 4_464
H40A H3 3.4539 no . 1_455
H40A H10 2.6802 no . 4_464
H40A H37C 2.8135 no . 4_464
H40A H44A 3.3878 no . 4_464
H40A H44B 3.3733 no . 4_464
H40A H44C 2.5363 no . 4_464
H40B O6 3.3962 no . 4_464
H40B C44 3.2453 no . 4_464
H40B H20 3.1311 no . 4_464
H40B H37C 2.8300 no . 4_464
H40B H44A 3.2331 no . 4_464
H40B H44B 2.9975 no . 4_464
H40B H44C 2.9627 no . 4_464
H40C O3 2.8532 no . 1_455
H40C C10 3.4235 no . 1_455
H40C H3 3.1999 no . 1_455
H40C H10 3.0063 no . 4_464
H40C H14A 3.5523 no . 1_455
H40C H39C 3.5730 no . 4_464
H40C H44B 3.3021 no . 4_464
H40C H44C 3.0692 no . 4_464
H41A O3 3.3273 no . .
H41A O5 3.0039 no . .
H41A C16 3.1384 no . .
H41A C17 3.1753 no . .
H41A C38 3.1296 no . .
H41A H3 3.0073 no . .
H41A H17 3.0155 no . .
H41A H23 3.4490 no . .
H41A H36A 3.5708 no . 2_545
H41A H38B 2.4295 no . .
H41B O3 3.1114 no . .
H41B O10 3.0188 no . 4_564
H41B C33 3.0935 no . 4_564
H41B C34 3.2248 no . 4_564
H41B H3 3.1773 no . .
H41B H10 2.9553 no . 4_564
H41B H12 3.3844 no . 4_464
H41B H34 3.1474 no . 4_564
H41B H36A 3.4419 no . 2_545
H41B H38B 3.3483 no . .
H41C C5 3.5452 no . 2_545
H41C C12 3.4898 no . 4_464
H41C C36 3.3603 no . 2_545
H41C C37 3.2489 no . 4_464
H41C H5 3.1732 no . 2_545
H41C H12 2.8153 no . 4_464
H41C H36A 2.4596 no . 2_545
H41C H37B 2.3210 no . 4_464
H41C H38B 3.4603 no . .
H43A O7 3.0071 no . .
H43A C23 3.2922 no . .
H43A C24 2.8658 no . .
H43A C25 3.2562 no . .
H43A C29 3.0443 no . .
H43A C30 3.1458 no . .
H43A C31 3.3831 no . .
H43A C32 3.5048 no . .
H43A C33 3.3542 no . .
H43A C34 3.1348 no . .
H43A H7 3.0855 no . .
H43A H23 3.5722 no . .
H43A H34 3.5806 no . .
H43B O1 3.1773 no . .
H43B C1 3.2640 no . .
H43B C2 2.6197 no . .
H43B C3 2.8624 no . .
H43B C31 3.5399 no . .
H43B C32 3.4457 no . .
H43B H1 2.7133 no . .
H43B H2 2.6142 no . .
H44A C8 3.4829 no . .
H44A C11 3.3521 no . .
H44A C12 3.1136 no . .
H44A C13 3.2038 no . .
H44A C20 3.4393 no . .
H44A H12 3.4338 no . .
H44A H20 3.4337 no . .
H44A H37C 3.1402 no . .
H44A H40A 3.3878 no . 4_565
H44A H40B 3.2331 no . 4_565
H44B O6 3.0954 no . .
H44B C18 3.4360 no . .
H44B C19 2.8903 no . .
H44B C20 3.0579 no . .
H44B C40 3.4101 no . 4_565
H44B H6 3.2011 no . .
H44B H20 3.2274 no . .
H44B H40A 3.3733 no . 4_565
H44B H40B 2.9975 no . 4_565
H44B H40C 3.3021 no . 4_565
H44C O10 3.0379 no . .
H44C C33 3.0636 no . .
H44C C34 3.3764 no . .
H44C C40 3.0191 no . 4_565
H44C H10 3.0677 no . .
H44C H34 3.5140 no . .
H44C H37C 3.5646 no . .
H44C H40A 2.5363 no . 4_565
H44C H40B 2.9627 no . 4_565
H44C H40C 3.0692 no . 4_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O11 . . . 2.838(7) 0.840 2.008 169.7 no
O3 H3 O5 . . . 2.678(6) 0.840 1.842 173.5 no
O6 H6 O8 . . . 2.806(5) 0.840 1.979 168.0 no
O7 H7 O9 . . . 2.874(6) 0.840 2.057 163.9 no
O10 H10 O3 . . 4_465 2.929(6) 0.840 2.136 157.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_User-defined_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1556931'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C90 H125 N3 O10'
_chemical_formula_moiety         'C90 H125 N3 O10'
_chemical_formula_weight         1408.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.633(4)
_cell_length_b                   15.357(4)
_cell_length_c                   20.965(5)
_cell_angle_alpha                91.591(7)
_cell_angle_beta                 94.087(7)
_cell_angle_gamma                111.251(8)
_cell_volume                     4073.5(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1733
_cell_measurement_theta_min      5.84
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532.00
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            39816
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             18589
_reflns_number_gt                12643
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1486
_refine_ls_number_restraints     15
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18589
_refine_ls_number_parameters     938
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0726P)²+0.3698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.25355(8) 1.18544(7) 0.52603(5) 0.0345(3) Uani 1.0 2 d . . .
O2 O -0.02741(8) 0.84813(7) 0.59827(5) 0.0350(3) Uani 1.0 2 d . . .
O3 O 0.54345(8) 1.34999(8) 0.69920(6) 0.0426(3) Uani 1.0 2 d . . .
O4 O 0.15014(8) 1.10845(8) 0.75609(5) 0.0349(3) Uani 1.0 2 d . . .
O5 O 0.76878(9) 1.14758(8) 0.70783(6) 0.0396(3) Uani 1.0 2 d . . .
O6 O 0.47445(9) 1.10392(7) 0.88533(5) 0.0364(3) Uani 1.0 2 d . . .
O7 O 0.61063(8) 0.86704(8) 0.54573(5) 0.0357(3) Uani 1.0 2 d . . .
O8 O 0.52997(8) 0.82514(7) 0.80003(5) 0.0342(3) Uani 1.0 2 d . . .
O9 O 0.43226(8) 0.83712(8) 0.47138(5) 0.0344(3) Uani 1.0 2 d . . .
O10 O 0.05710(8) 0.70975(7) 0.58725(6) 0.0382(3) Uani 1.0 2 d . . .
N1 N 0.42137(12) 0.53842(11) 0.40561(7) 0.0498(4) Uani 1.0 2 d . . .
N2 N 0.13584(12) 0.67165(10) 0.33343(7) 0.0472(4) Uani 1.0 2 d . . .
N3 N 0.25545(15) 0.54710(12) 0.68408(10) 0.0661(5) Uani 1.0 2 d . . .
C1 C 0.08966(10) 0.93434(10) 0.52584(7) 0.0264(3) Uani 1.0 2 d . . .
C2 C 0.16050(11) 1.01887(10) 0.50798(7) 0.0275(3) Uani 1.0 2 d . . .
C3 C 0.18212(11) 1.10202(10) 0.54404(7) 0.0274(3) Uani 1.0 2 d . . .
C4 C 0.13116(10) 1.10282(10) 0.59881(7) 0.0262(3) Uani 1.0 2 d . . .
C5 C 0.05800(10) 1.01843(10) 0.61628(7) 0.0273(3) Uani 1.0 2 d . . .
C6 C 0.03888(10) 0.93545(10) 0.58057(7) 0.0273(3) Uani 1.0 2 d . . .
C7 C 0.15785(11) 1.19257(10) 0.64015(7) 0.0287(3) Uani 1.0 2 d . . .
C8 C 0.25609(11) 1.21278(9) 0.68608(7) 0.0275(3) Uani 1.0 2 d . . .
C9 C 0.35494(11) 1.27277(10) 0.67137(7) 0.0304(4) Uani 1.0 2 d . . .
C10 C 0.44506(11) 1.29194(10) 0.71375(7) 0.0315(4) Uani 1.0 2 d . . .
C11 C 0.43697(11) 1.25168(9) 0.77261(7) 0.0290(3) Uani 1.0 2 d . . .
C12 C 0.33821(11) 1.19128(10) 0.78740(7) 0.0301(3) Uani 1.0 2 d . . .
C13 C 0.24896(11) 1.17037(10) 0.74459(7) 0.0288(3) Uani 1.0 2 d . . .
C14 C 0.53380(11) 1.26918(10) 0.81913(7) 0.0312(4) Uani 1.0 2 d . . .
C15 C 0.58168(11) 1.19516(10) 0.80928(7) 0.0297(3) Uani 1.0 2 d . . .
C16 C 0.65588(11) 1.20614(10) 0.76561(7) 0.0317(4) Uani 1.0 2 d . . .
C17 C 0.69707(11) 1.13710(10) 0.75252(7) 0.0306(4) Uani 1.0 2 d . . .
C18 C 0.66418(11) 1.05487(10) 0.78496(7) 0.0283(3) Uani 1.0 2 d . . .
C19 C 0.59027(11) 1.04403(10) 0.82950(7) 0.0297(3) Uani 1.0 2 d . . .
C20 C 0.54845(11) 1.11243(10) 0.84173(7) 0.0292(3) Uani 1.0 2 d . . .
C21 C 0.70493(11) 0.97722(10) 0.77083(7) 0.0300(3) Uani 1.0 2 d . . .
C22 C 0.63284(11) 0.90664(10) 0.71976(7) 0.0272(3) Uani 1.0 2 d . . .
C23 C 0.65143(11) 0.91580(10) 0.65592(7) 0.0281(3) Uani 1.0 2 d . . .
C24 C 0.58302(11) 0.85433(10) 0.60824(7) 0.0279(3) Uani 1.0 2 d . . .
C25 C 0.49268(11) 0.78245(10) 0.62337(7) 0.0266(3) Uani 1.0 2 d . . .
C26 C 0.47394(11) 0.77227(10) 0.68787(7) 0.0279(3) Uani 1.0 2 d . . .
C27 C 0.54308(11) 0.83284(10) 0.73547(7) 0.0275(3) Uani 1.0 2 d . . .
C28 C 0.41477(11) 0.71557(10) 0.57223(7) 0.0293(3) Uani 1.0 2 d . . .
C29 C 0.32554(11) 0.74671(10) 0.54781(7) 0.0271(3) Uani 1.0 2 d . . .
C30 C 0.33613(11) 0.80775(10) 0.49822(7) 0.0281(3) Uani 1.0 2 d . . .
C31 C 0.25391(11) 0.83622(10) 0.47841(7) 0.0295(3) Uani 1.0 2 d . . .
C32 C 0.15911(11) 0.80618(10) 0.50728(7) 0.0277(3) Uani 1.0 2 d . . .
C33 C 0.14819(11) 0.74517(10) 0.55636(7) 0.0297(3) Uani 1.0 2 d . . .
C34 C 0.23038(11) 0.71534(10) 0.57536(7) 0.0297(3) Uani 1.0 2 d . . .
C35 C 0.07449(11) 0.84486(10) 0.48708(7) 0.0290(3) Uani 1.0 2 d . . .
C36 C -0.10591(12) 0.84303(11) 0.64068(8) 0.0353(4) Uani 1.0 2 d . . .
C37 C -0.15295(12) 0.74463(11) 0.66134(8) 0.0362(4) Uani 1.0 2 d . . .
C38 C -0.24106(12) 0.73388(11) 0.70482(8) 0.0355(4) Uani 1.0 2 d . . .
C39 C -0.27391(13) 0.64439(11) 0.74072(8) 0.0381(4) Uani 1.0 2 d . . .
C40 C -0.36522(13) 0.63454(11) 0.78103(8) 0.0380(4) Uani 1.0 2 d . . .
C41 C -0.39323(14) 0.55192(12) 0.82365(9) 0.0429(4) Uani 1.0 2 d . . .
C42 C -0.47752(14) 0.54962(12) 0.86770(9) 0.0445(4) Uani 1.0 2 d . . .
C43 C -0.51121(19) 0.46587(15) 0.90869(11) 0.0656(6) Uani 1.0 2 d . . .
C44 C 0.13959(12) 1.06675(11) 0.81626(7) 0.0352(4) Uani 1.0 2 d . . .
C45 C 0.02744(12) 0.99865(11) 0.81754(7) 0.0355(4) Uani 1.0 2 d . . .
C46 C 0.00732(12) 0.95595(12) 0.88226(8) 0.0380(4) Uani 1.0 2 d . . .
C47 C -0.10521(12) 0.88794(12) 0.88543(8) 0.0399(4) Uani 1.0 2 d . . .
C48 C -0.12864(14) 0.84584(13) 0.94953(8) 0.0471(5) Uani 1.0 2 d . . .
C49 C -0.24289(15) 0.78138(15) 0.95180(10) 0.0572(5) Uani 1.0 2 d . . .
C50 C -0.2756(2) 0.74487(18) 1.01647(11) 0.0767(8) Uani 1.0 2 d . . .
C51 C -0.2224(3) 0.6859(3) 1.0412(2) 0.1483(19) Uani 1.0 2 d . . .
C52 C 0.42889(12) 1.01487(11) 0.91164(7) 0.0336(4) Uani 1.0 2 d . . .
C53 C 0.34627(13) 1.01816(12) 0.95498(8) 0.0377(4) Uani 1.0 2 d . . .
C54 C 0.29381(13) 0.92445(12) 0.98403(8) 0.0383(4) Uani 1.0 2 d . . .
C55 C 0.21308(13) 0.92446(12) 1.03050(8) 0.0374(4) Uani 1.0 2 d . . .
C56 C 0.16611(13) 0.83182(12) 1.06168(8) 0.0400(4) Uani 1.0 2 d . . .
C57 C 0.09135(13) 0.83316(11) 1.11173(8) 0.0380(4) Uani 1.0 2 d . . .
C58 C 0.05364(13) 0.74537(12) 1.14858(8) 0.0426(4) Uani 1.0 2 d . . .
C59 C -0.01168(15) 0.75307(14) 1.20299(9) 0.0511(5) Uani 1.0 2 d . . .
C60 C 0.43774(12) 0.75273(11) 0.81813(7) 0.0330(4) Uani 1.0 2 d . . .
C61 C 0.43901(13) 0.75775(11) 0.89039(7) 0.0370(4) Uani 1.0 2 d . . .
C62 C 0.34088(14) 0.68350(12) 0.91212(8) 0.0409(4) Uani 1.0 2 d . . .
C63 C 0.33745(14) 0.67691(12) 0.98417(8) 0.0413(4) Uani 1.0 2 d . . .
C64 C 0.23451(15) 0.60431(14) 1.00221(9) 0.0495(5) Uani 1.0 2 d . . .
C65 C 0.22771(16) 0.59393(13) 1.07330(9) 0.0520(4) Uani 1.0 2 d . . .
C66 C 0.12548(18) 0.52286(15) 1.09218(11) 0.0650(5) Uani 1.0 2 d . . .
C67 C 0.1245(3) 0.51935(18) 1.16492(12) 0.0826(8) Uani 1.0 2 d . . .
C68 C 0.44526(12) 0.89585(12) 0.41762(8) 0.0368(4) Uani 1.0 2 d . . .
C69 C 0.55858(12) 0.92757(11) 0.40195(7) 0.0336(4) Uani 1.0 2 d . . .
C70 C 0.57521(12) 0.98154(12) 0.34161(7) 0.0358(4) Uani 1.0 2 d . . .
C71 C 0.69073(11) 1.03368(11) 0.33233(7) 0.0326(4) Uani 1.0 2 d . . .
C72 C 0.70729(12) 1.08120(12) 0.26947(8) 0.0387(4) Uani 1.0 2 d . . .
C73 C 0.82022(13) 1.14604(12) 0.26279(8) 0.0397(4) Uani 1.0 2 d . . .
C74 C 0.83656(14) 1.18785(14) 0.19821(9) 0.0491(5) Uani 1.0 2 d . . .
C75 C 0.94753(16) 1.25753(15) 0.19218(11) 0.0638(6) Uani 1.0 2 d . . .
C76 C 0.43297(15) 0.45703(14) 0.41351(10) 0.0536(5) Uani 1.0 2 d . . .
C77 C 0.38005(15) 0.39344(13) 0.45544(10) 0.0541(5) Uani 1.0 2 d . . .
C78 C 0.31149(15) 0.41390(13) 0.49204(9) 0.0524(5) Uani 1.0 2 d . . .
C79 C 0.29720(16) 0.49734(14) 0.48534(10) 0.0558(5) Uani 1.0 2 d . . .
C80 C 0.35373(16) 0.55736(13) 0.44169(9) 0.0515(5) Uani 1.0 2 d . . .
C81 C 0.15747(18) 0.59399(15) 0.33424(12) 0.0658(6) Uani 1.0 2 d . . .
C82 C 0.0989(2) 0.51557(15) 0.36507(13) 0.0770(8) Uani 1.0 2 d . . .
C83 C 0.0168(2) 0.51863(16) 0.39745(13) 0.0770(8) Uani 1.0 2 d . . .
C84 C -0.00559(18) 0.59752(15) 0.39726(12) 0.0702(7) Uani 1.0 2 d . . .
C85 C 0.05531(15) 0.67187(12) 0.36465(9) 0.0498(5) Uani 1.0 2 d . . .
C86 C 0.29347(18) 0.48241(15) 0.70162(12) 0.0651(6) Uani 1.0 2 d . . .
C87 C 0.2752(2) 0.43828(15) 0.75785(12) 0.0694(7) Uani 1.0 2 d . . .
C88 C 0.2140(2) 0.46230(15) 0.79859(11) 0.0695(7) Uani 1.0 2 d . . .
C89 C 0.17272(17) 0.52816(16) 0.78096(11) 0.0647(6) Uani 1.0 2 d . . .
C90 C 0.19490(17) 0.56746(16) 0.72410(11) 0.0641(6) Uani 1.0 2 d . . .
H1 H 0.2935 1.1744 0.5009 0.0414 Uiso 1.0 2 calc R . .
H2 H 0.1951 1.0199 0.4701 0.0330 Uiso 1.0 2 calc R . .
H3 H 0.5374 1.3769 0.6656 0.0511 Uiso 1.0 2 calc R . .
H5 H 0.7909 1.2032 0.6970 0.0475 Uiso 1.0 2 calc R . .
H5A H 0.0209 1.0177 0.6530 0.0328 Uiso 1.0 2 calc R . .
H7 H 0.5562 0.8576 0.5209 0.0428 Uiso 1.0 2 calc R . .
H7A H 0.0973 1.1877 0.6651 0.0344 Uiso 1.0 2 calc R . .
H7B H 0.1691 1.2455 0.6121 0.0344 Uiso 1.0 2 calc R . .
H9 H 0.3614 1.3014 0.6315 0.0365 Uiso 1.0 2 calc R . .
H10 H 0.0273 0.7489 0.5879 0.0458 Uiso 1.0 2 calc R . .
H12 H 0.3317 1.1637 0.8277 0.0361 Uiso 1.0 2 calc R . .
H14A H 0.5871 1.3316 0.8130 0.0374 Uiso 1.0 2 calc R . .
H14B H 0.5137 1.2690 0.8636 0.0374 Uiso 1.0 2 calc R . .
H16 H 0.6797 1.2625 0.7438 0.0380 Uiso 1.0 2 calc R . .
H19 H 0.5678 0.9884 0.8522 0.0357 Uiso 1.0 2 calc R . .
H21A H 0.7767 1.0046 0.7562 0.0360 Uiso 1.0 2 calc R . .
H21B H 0.7098 0.9451 0.8105 0.0360 Uiso 1.0 2 calc R . .
H23 H 0.7122 0.9651 0.6443 0.0337 Uiso 1.0 2 calc R . .
H26 H 0.4129 0.7231 0.6994 0.0335 Uiso 1.0 2 calc R . .
H28A H 0.4538 0.7085 0.5356 0.0352 Uiso 1.0 2 calc R . .
H28B H 0.3838 0.6533 0.5900 0.0352 Uiso 1.0 2 calc R . .
H31 H 0.2623 0.8772 0.4444 0.0354 Uiso 1.0 2 calc R . .
H34 H 0.2209 0.6723 0.6081 0.0356 Uiso 1.0 2 calc R . .
H35A H 0.0770 0.8575 0.4411 0.0347 Uiso 1.0 2 calc R . .
H35B H 0.0041 0.7976 0.4930 0.0347 Uiso 1.0 2 calc R . .
H36A H -0.1618 0.8613 0.6188 0.0423 Uiso 1.0 2 calc R . .
H36B H -0.0739 0.8867 0.6786 0.0423 Uiso 1.0 2 calc R . .
H37A H -0.0970 0.7277 0.6844 0.0434 Uiso 1.0 2 calc R . .
H37B H -0.1815 0.7011 0.6230 0.0434 Uiso 1.0 2 calc R . .
H38A H -0.2177 0.7881 0.7364 0.0426 Uiso 1.0 2 calc R . .
H38B H -0.3036 0.7356 0.6786 0.0426 Uiso 1.0 2 calc R . .
H39A H -0.2947 0.5899 0.7095 0.0458 Uiso 1.0 2 calc R . .
H39B H -0.2127 0.6439 0.7689 0.0458 Uiso 1.0 2 calc R . .
H40A H -0.4283 0.6282 0.7521 0.0456 Uiso 1.0 2 calc R . .
H40B H -0.3473 0.6927 0.8084 0.0456 Uiso 1.0 2 calc R . .
H41A H -0.4183 0.4932 0.7963 0.0515 Uiso 1.0 2 calc R . .
H41B H -0.3287 0.5547 0.8499 0.0515 Uiso 1.0 2 calc R . .
H42A H -0.4508 0.6073 0.8962 0.0534 Uiso 1.0 2 calc R . .
H42B H -0.5404 0.5503 0.8414 0.0534 Uiso 1.0 2 calc R . .
H43A H -0.5635 0.4710 0.9368 0.0787 Uiso 1.0 2 calc R . .
H43B H -0.4495 0.4640 0.9348 0.0787 Uiso 1.0 2 calc R . .
H43C H -0.5424 0.4084 0.8810 0.0787 Uiso 1.0 2 calc R . .
H44A H 0.1563 1.1157 0.8514 0.0423 Uiso 1.0 2 calc R . .
H44B H 0.1894 1.0335 0.8223 0.0423 Uiso 1.0 2 calc R . .
H45A H 0.0131 0.9480 0.7839 0.0426 Uiso 1.0 2 calc R . .
H45B H -0.0219 1.0315 0.8078 0.0426 Uiso 1.0 2 calc R . .
H46A H 0.0564 0.9228 0.8917 0.0456 Uiso 1.0 2 calc R . .
H46B H 0.0230 1.0069 0.9158 0.0456 Uiso 1.0 2 calc R . .
H47A H -0.1541 0.9209 0.8748 0.0479 Uiso 1.0 2 calc R . .
H47B H -0.1200 0.8365 0.8523 0.0479 Uiso 1.0 2 calc R . .
H48A H -0.1114 0.8970 0.9831 0.0566 Uiso 1.0 2 calc R . .
H48B H -0.0823 0.8102 0.9595 0.0566 Uiso 1.0 2 calc R . .
H49A H -0.2887 0.8153 0.9364 0.0686 Uiso 1.0 2 calc R . .
H49B H -0.2570 0.7270 0.9213 0.0686 Uiso 1.0 2 calc R . .
H50A H -0.2611 0.7988 1.0475 0.0921 Uiso 1.0 2 calc R . .
H50B H -0.3527 0.7091 1.0127 0.0921 Uiso 1.0 2 calc R . .
H51A H -0.2342 0.6334 1.0101 0.1779 Uiso 1.0 2 calc R . .
H51B H -0.2503 0.6617 1.0816 0.1779 Uiso 1.0 2 calc R . .
H51C H -0.1465 0.7222 1.0487 0.1779 Uiso 1.0 2 calc R . .
H52A H 0.4844 0.9993 0.9363 0.0403 Uiso 1.0 2 calc R . .
H52B H 0.3961 0.9659 0.8767 0.0403 Uiso 1.0 2 calc R . .
H53A H 0.2919 1.0350 0.9301 0.0452 Uiso 1.0 2 calc R . .
H53B H 0.3797 1.0672 0.9898 0.0452 Uiso 1.0 2 calc R . .
H54A H 0.2584 0.8763 0.9490 0.0460 Uiso 1.0 2 calc R . .
H54B H 0.3492 0.9065 1.0068 0.0460 Uiso 1.0 2 calc R . .
H55A H 0.2473 0.9748 1.0644 0.0449 Uiso 1.0 2 calc R . .
H55B H 0.1554 0.9387 1.0073 0.0449 Uiso 1.0 2 calc R . .
H56A H 0.1275 0.7824 1.0280 0.0479 Uiso 1.0 2 calc R . .
H56B H 0.2243 0.8153 1.0821 0.0479 Uiso 1.0 2 calc R . .
H57A H 0.1275 0.8874 1.1425 0.0456 Uiso 1.0 2 calc R . .
H57B H 0.0290 0.8424 1.0903 0.0456 Uiso 1.0 2 calc R . .
H58A H 0.1157 0.7322 1.1665 0.0511 Uiso 1.0 2 calc R . .
H58B H 0.0105 0.6919 1.1187 0.0511 Uiso 1.0 2 calc R . .
H59A H -0.0286 0.6968 1.2275 0.0613 Uiso 1.0 2 calc R . .
H59B H -0.0772 0.7591 1.1852 0.0613 Uiso 1.0 2 calc R . .
H59C H 0.0288 0.8083 1.2312 0.0613 Uiso 1.0 2 calc R . .
H60A H 0.4369 0.6909 0.8028 0.0396 Uiso 1.0 2 calc R . .
H60B H 0.3736 0.7609 0.7986 0.0396 Uiso 1.0 2 calc R . .
H61A H 0.4422 0.8205 0.9055 0.0443 Uiso 1.0 2 calc R . .
H61B H 0.5027 0.7484 0.9095 0.0443 Uiso 1.0 2 calc R . .
H62A H 0.3351 0.6219 0.8931 0.0491 Uiso 1.0 2 calc R . .
H62B H 0.2782 0.6962 0.8948 0.0491 Uiso 1.0 2 calc R . .
H63A H 0.3459 0.7388 1.0039 0.0496 Uiso 1.0 2 calc R . .
H63B H 0.3974 0.6603 1.0017 0.0496 Uiso 1.0 2 calc R . .
H64A H 0.1751 0.6216 0.9848 0.0594 Uiso 1.0 2 calc R . .
H64B H 0.2258 0.5429 0.9815 0.0594 Uiso 1.0 2 calc R . .
H65A H 0.2375 0.6556 1.0940 0.0624 Uiso 1.0 2 calc R . .
H65B H 0.2869 0.5761 1.0905 0.0624 Uiso 1.0 2 calc R . .
H66A H 0.1163 0.4602 1.0734 0.0780 Uiso 1.0 2 calc R . .
H66B H 0.0655 0.5393 1.0747 0.0780 Uiso 1.0 2 calc R . .
H67A H 0.1302 0.5805 1.1834 0.0991 Uiso 1.0 2 calc R . .
H67B H 0.1844 0.5038 1.1824 0.0991 Uiso 1.0 2 calc R . .
H67C H 0.0583 0.4715 1.1755 0.0991 Uiso 1.0 2 calc R . .
H68A H 0.4267 0.9508 0.4284 0.0441 Uiso 1.0 2 calc R . .
H68B H 0.3979 0.8604 0.3801 0.0441 Uiso 1.0 2 calc R . .
H69A H 0.5788 0.8723 0.3960 0.0403 Uiso 1.0 2 calc R . .
H69B H 0.6048 0.9678 0.4382 0.0403 Uiso 1.0 2 calc R . .
H70A H 0.5421 0.9374 0.3041 0.0430 Uiso 1.0 2 calc R . .
H70B H 0.5391 1.0270 0.3434 0.0430 Uiso 1.0 2 calc R . .
H71A H 0.7280 0.9891 0.3340 0.0391 Uiso 1.0 2 calc R . .
H71B H 0.7225 1.0815 0.3680 0.0391 Uiso 1.0 2 calc R . .
H72A H 0.6607 1.1177 0.2649 0.0464 Uiso 1.0 2 calc R . .
H72B H 0.6853 1.0324 0.2339 0.0464 Uiso 1.0 2 calc R . .
H73A H 0.8407 1.1974 0.2964 0.0477 Uiso 1.0 2 calc R . .
H73B H 0.8676 1.1107 0.2701 0.0477 Uiso 1.0 2 calc R . .
H74A H 0.7858 1.2196 0.1897 0.0589 Uiso 1.0 2 calc R . .
H74B H 0.8203 1.1365 0.1649 0.0589 Uiso 1.0 2 calc R . .
H75A H 0.9642 1.3093 0.2245 0.0766 Uiso 1.0 2 calc R . .
H75B H 0.9516 1.2819 0.1493 0.0766 Uiso 1.0 2 calc R . .
H75C H 0.9983 1.2263 0.1989 0.0766 Uiso 1.0 2 calc R . .
H76 H 0.4808 0.4421 0.3886 0.0643 Uiso 1.0 2 calc R . .
H77 H 0.3909 0.3360 0.4590 0.0649 Uiso 1.0 2 calc R . .
H78 H 0.2742 0.3711 0.5217 0.0629 Uiso 1.0 2 calc R . .
H79 H 0.2498 0.5134 0.5100 0.0669 Uiso 1.0 2 calc R . .
H80 H 0.3440 0.6151 0.4371 0.0618 Uiso 1.0 2 calc R . .
H81 H 0.2157 0.5921 0.3127 0.0790 Uiso 1.0 2 calc R . .
H82 H 0.1157 0.4607 0.3636 0.0924 Uiso 1.0 2 calc R . .
H83 H -0.0238 0.4664 0.4197 0.0924 Uiso 1.0 2 calc R . .
H84 H -0.0624 0.6016 0.4193 0.0842 Uiso 1.0 2 calc R . .
H85 H 0.0383 0.7266 0.3647 0.0598 Uiso 1.0 2 calc R . .
H86 H 0.3361 0.4656 0.6734 0.0781 Uiso 1.0 2 calc R . .
H87 H 0.3042 0.3922 0.7682 0.0833 Uiso 1.0 2 calc R . .
H88 H 0.2004 0.4339 0.8384 0.0833 Uiso 1.0 2 calc R . .
H89 H 0.1294 0.5459 0.8081 0.0776 Uiso 1.0 2 calc R . .
H90 H 0.1651 0.6125 0.7122 0.0770 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C3 1.3809(17) yes . .
O2 C6 1.3962(17) yes . .
O2 C36 1.422(2) yes . .
O3 C10 1.3760(17) yes . .
O4 C13 1.3812(17) yes . .
O4 C44 1.4234(19) yes . .
O5 C17 1.373(2) yes . .
O6 C20 1.383(2) yes . .
O6 C52 1.4266(19) yes . .
O7 C24 1.3887(19) yes . .
O8 C27 1.3806(19) yes . .
O8 C60 1.4280(17) yes . .
O9 C30 1.3886(19) yes . .
O9 C68 1.444(2) yes . .
O10 C33 1.3791(19) yes . .
N1 C76 1.329(3) yes . .
N1 C80 1.337(3) yes . .
N2 C81 1.329(4) yes . .
N2 C85 1.319(3) yes . .
N3 C86 1.326(4) yes . .
N3 C90 1.325(4) yes . .
C1 C2 1.3884(19) yes . .
C1 C6 1.384(3) yes . .
C1 C35 1.516(3) yes . .
C2 C3 1.390(3) yes . .
C3 C4 1.386(3) yes . .
C4 C5 1.3964(19) yes . .
C4 C7 1.519(2) yes . .
C5 C6 1.390(3) yes . .
C7 C8 1.522(2) yes . .
C8 C9 1.3910(19) yes . .
C8 C13 1.398(3) yes . .
C9 C10 1.398(2) yes . .
C10 C11 1.389(2) yes . .
C11 C12 1.3926(19) yes . .
C11 C14 1.520(2) yes . .
C12 C13 1.391(2) yes . .
C14 C15 1.518(3) yes . .
C15 C16 1.381(3) yes . .
C15 C20 1.399(2) yes . .
C16 C17 1.397(3) yes . .
C17 C18 1.392(2) yes . .
C18 C19 1.391(3) yes . .
C18 C21 1.517(3) yes . .
C19 C20 1.391(3) yes . .
C21 C22 1.5167(19) yes . .
C22 C23 1.381(3) yes . .
C22 C27 1.4011(19) yes . .
C23 C24 1.3916(19) yes . .
C24 C25 1.3876(19) yes . .
C25 C26 1.397(3) yes . .
C25 C28 1.5226(19) yes . .
C26 C27 1.3886(19) yes . .
C28 C29 1.522(3) yes . .
C29 C30 1.399(3) yes . .
C29 C34 1.385(2) yes . .
C30 C31 1.385(3) yes . .
C31 C32 1.394(2) yes . .
C32 C33 1.390(3) yes . .
C32 C35 1.518(3) yes . .
C33 C34 1.394(3) yes . .
C36 C37 1.502(3) yes . .
C37 C38 1.524(3) yes . .
C38 C39 1.522(3) yes . .
C39 C40 1.519(3) yes . .
C40 C41 1.521(3) yes . .
C41 C42 1.516(3) yes . .
C42 C43 1.514(3) yes . .
C44 C45 1.510(2) yes . .
C45 C46 1.523(3) yes . .
C46 C47 1.518(2) yes . .
C47 C48 1.512(3) yes . .
C48 C49 1.518(3) yes . .
C49 C50 1.516(4) yes . .
C50 C51 1.436(6) yes . .
C52 C53 1.510(3) yes . .
C53 C54 1.523(3) yes . .
C54 C55 1.521(3) yes . .
C55 C56 1.521(3) yes . .
C56 C57 1.519(3) yes . .
C57 C58 1.514(3) yes . .
C58 C59 1.524(3) yes . .
C60 C61 1.513(3) yes . .
C61 C62 1.519(3) yes . .
C62 C63 1.520(3) yes . .
C63 C64 1.523(3) yes . .
C64 C65 1.509(3) yes . .
C65 C66 1.513(3) yes . .
C66 C67 1.528(4) yes . .
C68 C69 1.506(3) yes . .
C69 C70 1.517(3) yes . .
C70 C71 1.516(2) yes . .
C71 C72 1.515(3) yes . .
C72 C73 1.519(2) yes . .
C73 C74 1.511(3) yes . .
C74 C75 1.520(3) yes . .
C76 C77 1.369(3) yes . .
C77 C78 1.365(4) yes . .
C78 C79 1.374(4) yes . .
C79 C80 1.383(3) yes . .
C81 C82 1.388(4) yes . .
C82 C83 1.364(5) yes . .
C83 C84 1.352(4) yes . .
C84 C85 1.377(3) yes . .
C86 C87 1.369(4) yes . .
C87 C88 1.367(4) yes . .
C88 C89 1.371(4) yes . .
C89 C90 1.355(4) yes . .
O1 H1 0.840 no . .
O3 H3 0.840 no . .
O5 H5 0.840 no . .
O7 H7 0.840 no . .
O10 H10 0.840 no . .
C2 H2 0.950 no . .
C5 H5A 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C31 H31 0.950 no . .
C34 H34 0.950 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.990 no . .
C48 H48B 0.990 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C50 H50A 0.990 no . .
C50 H50B 0.990 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C54 H54A 0.990 no . .
C54 H54B 0.990 no . .
C55 H55A 0.990 no . .
C55 H55B 0.990 no . .
C56 H56A 0.990 no . .
C56 H56B 0.990 no . .
C57 H57A 0.990 no . .
C57 H57B 0.990 no . .
C58 H58A 0.990 no . .
C58 H58B 0.990 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .
C60 H60A 0.990 no . .
C60 H60B 0.990 no . .
C61 H61A 0.990 no . .
C61 H61B 0.990 no . .
C62 H62A 0.990 no . .
C62 H62B 0.990 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .
C64 H64A 0.990 no . .
C64 H64B 0.990 no . .
C65 H65A 0.990 no . .
C65 H65B 0.990 no . .
C66 H66A 0.990 no . .
C66 H66B 0.990 no . .
C67 H67A 0.980 no . .
C67 H67B 0.980 no . .
C67 H67C 0.980 no . .
C68 H68A 0.990 no . .
C68 H68B 0.990 no . .
C69 H69A 0.990 no . .
C69 H69B 0.990 no . .
C70 H70A 0.990 no . .
C70 H70B 0.990 no . .
C71 H71A 0.990 no . .
C71 H71B 0.990 no . .
C72 H72A 0.990 no . .
C72 H72B 0.990 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74A 0.990 no . .
C74 H74B 0.990 no . .
C75 H75A 0.980 no . .
C75 H75B 0.980 no . .
C75 H75C 0.980 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C81 H81 0.950 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .
C86 H86 0.950 no . .
C87 H87 0.950 no . .
C88 H88 0.950 no . .
C89 H89 0.950 no . .
C90 H90 0.950 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C6 O2 C36 119.45(13) yes . . .
C13 O4 C44 117.43(11) yes . . .
C20 O6 C52 117.04(14) yes . . .
C27 O8 C60 117.59(10) yes . . .
C30 O9 C68 118.50(13) yes . . .
C76 N1 C80 116.44(17) yes . . .
C81 N2 C85 116.53(17) yes . . .
C86 N3 C90 116.2(3) yes . . .
C2 C1 C6 117.75(14) yes . . .
C2 C1 C35 119.46(14) yes . . .
C6 C1 C35 122.73(12) yes . . .
C1 C2 C3 121.76(15) yes . . .
O1 C3 C2 121.12(14) yes . . .
O1 C3 C4 118.57(13) yes . . .
C2 C3 C4 120.30(13) yes . . .
C3 C4 C5 118.27(14) yes . . .
C3 C4 C7 120.66(12) yes . . .
C5 C4 C7 121.02(14) yes . . .
C4 C5 C6 120.81(14) yes . . .
O2 C6 C1 115.51(13) yes . . .
O2 C6 C5 123.34(14) yes . . .
C1 C6 C5 121.08(13) yes . . .
C4 C7 C8 112.58(14) yes . . .
C7 C8 C9 121.63(13) yes . . .
C7 C8 C13 120.28(12) yes . . .
C9 C8 C13 118.09(13) yes . . .
C8 C9 C10 121.65(14) yes . . .
O3 C10 C9 122.08(14) yes . . .
O3 C10 C11 117.94(13) yes . . .
C9 C10 C11 119.98(13) yes . . .
C10 C11 C12 118.52(13) yes . . .
C10 C11 C14 121.32(12) yes . . .
C12 C11 C14 120.11(13) yes . . .
C11 C12 C13 121.51(14) yes . . .
O4 C13 C8 116.14(13) yes . . .
O4 C13 C12 123.68(14) yes . . .
C8 C13 C12 120.18(13) yes . . .
C11 C14 C15 111.38(12) yes . . .
C14 C15 C16 120.50(14) yes . . .
C14 C15 C20 121.13(14) yes . . .
C16 C15 C20 118.30(16) yes . . .
C15 C16 C17 122.11(14) yes . . .
O5 C17 C16 121.73(14) yes . . .
O5 C17 C18 118.72(16) yes . . .
C16 C17 C18 119.55(15) yes . . .
C17 C18 C19 118.46(16) yes . . .
C17 C18 C21 121.10(14) yes . . .
C19 C18 C21 120.40(14) yes . . .
C18 C19 C20 121.76(14) yes . . .
O6 C20 C15 116.79(15) yes . . .
O6 C20 C19 123.41(13) yes . . .
C15 C20 C19 119.80(15) yes . . .
C18 C21 C22 111.26(13) yes . . .
C21 C22 C23 120.73(12) yes . . .
C21 C22 C27 121.17(13) yes . . .
C23 C22 C27 118.04(12) yes . . .
C22 C23 C24 121.38(12) yes . . .
O7 C24 C23 117.10(12) yes . . .
O7 C24 C25 122.04(12) yes . . .
C23 C24 C25 120.84(14) yes . . .
C24 C25 C26 118.06(12) yes . . .
C24 C25 C28 122.15(13) yes . . .
C26 C25 C28 119.79(12) yes . . .
C25 C26 C27 121.03(12) yes . . .
O8 C27 C22 115.69(12) yes . . .
O8 C27 C26 123.68(12) yes . . .
C22 C27 C26 120.63(14) yes . . .
C25 C28 C29 114.17(14) yes . . .
C28 C29 C30 122.22(13) yes . . .
C28 C29 C34 119.96(14) yes . . .
C30 C29 C34 117.82(16) yes . . .
O9 C30 C29 116.23(15) yes . . .
O9 C30 C31 123.32(14) yes . . .
C29 C30 C31 120.45(14) yes . . .
C30 C31 C32 121.54(15) yes . . .
C31 C32 C33 118.12(16) yes . . .
C31 C32 C35 119.47(14) yes . . .
C33 C32 C35 122.32(14) yes . . .
O10 C33 C32 122.85(15) yes . . .
O10 C33 C34 116.97(14) yes . . .
C32 C33 C34 120.16(14) yes . . .
C29 C34 C33 121.87(15) yes . . .
C1 C35 C32 111.39(12) yes . . .
O2 C36 C37 109.06(15) yes . . .
C36 C37 C38 111.46(16) yes . . .
C37 C38 C39 114.39(16) yes . . .
C38 C39 C40 112.54(16) yes . . .
C39 C40 C41 114.68(17) yes . . .
C40 C41 C42 113.16(18) yes . . .
C41 C42 C43 114.71(19) yes . . .
O4 C44 C45 108.69(12) yes . . .
C44 C45 C46 112.03(12) yes . . .
C45 C46 C47 113.38(13) yes . . .
C46 C47 C48 114.80(14) yes . . .
C47 C48 C49 113.36(15) yes . . .
C48 C49 C50 116.51(17) yes . . .
C49 C50 C51 113.8(3) yes . . .
O6 C52 C53 109.04(15) yes . . .
C52 C53 C54 111.49(17) yes . . .
C53 C54 C55 114.02(17) yes . . .
C54 C55 C56 113.12(17) yes . . .
C55 C56 C57 113.61(17) yes . . .
C56 C57 C58 114.30(17) yes . . .
C57 C58 C59 112.90(17) yes . . .
O8 C60 C61 108.64(11) yes . . .
C60 C61 C62 110.75(12) yes . . .
C61 C62 C63 115.46(13) yes . . .
C62 C63 C64 112.33(14) yes . . .
C63 C64 C65 114.47(14) yes . . .
C64 C65 C66 115.23(16) yes . . .
C65 C66 C67 111.48(17) yes . . .
O9 C68 C69 108.75(14) yes . . .
C68 C69 C70 111.43(15) yes . . .
C69 C70 C71 113.19(14) yes . . .
C70 C71 C72 113.03(13) yes . . .
C71 C72 C73 114.54(14) yes . . .
C72 C73 C74 113.73(14) yes . . .
C73 C74 C75 114.36(16) yes . . .
N1 C76 C77 123.9(2) yes . . .
C76 C77 C78 119.0(2) yes . . .
C77 C78 C79 118.98(18) yes . . .
C78 C79 C80 118.2(3) yes . . .
N1 C80 C79 123.5(2) yes . . .
N2 C81 C82 123.0(3) yes . . .
C81 C82 C83 118.8(3) yes . . .
C82 C83 C84 118.6(3) yes . . .
C83 C84 C85 119.0(3) yes . . .
N2 C85 C84 124.0(2) yes . . .
N3 C86 C87 124.1(3) yes . . .
C86 C87 C88 118.1(3) yes . . .
C87 C88 C89 118.7(3) yes . . .
C88 C89 C90 118.7(3) yes . . .
N3 C90 C89 124.1(3) yes . . .
C3 O1 H1 109.475 no . . .
C10 O3 H3 109.467 no . . .
C17 O5 H5 109.462 no . . .
C24 O7 H7 109.472 no . . .
C33 O10 H10 109.468 no . . .
C1 C2 H2 119.125 no . . .
C3 C2 H2 119.119 no . . .
C4 C5 H5A 119.596 no . . .
C6 C5 H5A 119.597 no . . .
C4 C7 H7A 109.079 no . . .
C4 C7 H7B 109.080 no . . .
C8 C7 H7A 109.076 no . . .
C8 C7 H7B 109.079 no . . .
H7A C7 H7B 107.836 no . . .
C8 C9 H9 119.171 no . . .
C10 C9 H9 119.174 no . . .
C11 C12 H12 119.247 no . . .
C13 C12 H12 119.241 no . . .
C11 C14 H14A 109.349 no . . .
C11 C14 H14B 109.352 no . . .
C15 C14 H14A 109.353 no . . .
C15 C14 H14B 109.348 no . . .
H14A C14 H14B 107.991 no . . .
C15 C16 H16 118.947 no . . .
C17 C16 H16 118.939 no . . .
C18 C19 H19 119.128 no . . .
C20 C19 H19 119.113 no . . .
C18 C21 H21A 109.377 no . . .
C18 C21 H21B 109.382 no . . .
C22 C21 H21A 109.377 no . . .
C22 C21 H21B 109.377 no . . .
H21A C21 H21B 108.006 no . . .
C22 C23 H23 119.306 no . . .
C24 C23 H23 119.316 no . . .
C25 C26 H26 119.486 no . . .
C27 C26 H26 119.488 no . . .
C25 C28 H28A 108.718 no . . .
C25 C28 H28B 108.711 no . . .
C29 C28 H28A 108.717 no . . .
C29 C28 H28B 108.713 no . . .
H28A C28 H28B 107.621 no . . .
C30 C31 H31 119.236 no . . .
C32 C31 H31 119.227 no . . .
C29 C34 H34 119.061 no . . .
C33 C34 H34 119.067 no . . .
C1 C35 H35A 109.362 no . . .
C1 C35 H35B 109.362 no . . .
C32 C35 H35A 109.340 no . . .
C32 C35 H35B 109.344 no . . .
H35A C35 H35B 107.979 no . . .
O2 C36 H36A 109.871 no . . .
O2 C36 H36B 109.870 no . . .
C37 C36 H36A 109.872 no . . .
C37 C36 H36B 109.867 no . . .
H36A C36 H36B 108.289 no . . .
C36 C37 H37A 109.337 no . . .
C36 C37 H37B 109.335 no . . .
C38 C37 H37A 109.342 no . . .
C38 C37 H37B 109.334 no . . .
H37A C37 H37B 107.962 no . . .
C37 C38 H38A 108.658 no . . .
C37 C38 H38B 108.672 no . . .
C39 C38 H38A 108.662 no . . .
C39 C38 H38B 108.653 no . . .
H38A C38 H38B 107.597 no . . .
C38 C39 H39A 109.097 no . . .
C38 C39 H39B 109.088 no . . .
C40 C39 H39A 109.088 no . . .
C40 C39 H39B 109.095 no . . .
H39A C39 H39B 107.821 no . . .
C39 C40 H40A 108.599 no . . .
C39 C40 H40B 108.592 no . . .
C41 C40 H40A 108.598 no . . .
C41 C40 H40B 108.592 no . . .
H40A C40 H40B 107.560 no . . .
C40 C41 H41A 108.933 no . . .
C40 C41 H41B 108.944 no . . .
C42 C41 H41A 108.948 no . . .
C42 C41 H41B 108.951 no . . .
H41A C41 H41B 107.764 no . . .
C41 C42 H42A 108.588 no . . .
C41 C42 H42B 108.598 no . . .
C43 C42 H42A 108.583 no . . .
C43 C42 H42B 108.583 no . . .
H42A C42 H42B 107.553 no . . .
C42 C43 H43A 109.473 no . . .
C42 C43 H43B 109.477 no . . .
C42 C43 H43C 109.472 no . . .
H43A C43 H43B 109.458 no . . .
H43A C43 H43C 109.473 no . . .
H43B C43 H43C 109.475 no . . .
O4 C44 H44A 109.949 no . . .
O4 C44 H44B 109.942 no . . .
C45 C44 H44A 109.955 no . . .
C45 C44 H44B 109.954 no . . .
H44A C44 H44B 108.341 no . . .
C44 C45 H45A 109.207 no . . .
C44 C45 H45B 109.207 no . . .
C46 C45 H45A 109.195 no . . .
C46 C45 H45B 109.203 no . . .
H45A C45 H45B 107.908 no . . .
C45 C46 H46A 108.890 no . . .
C45 C46 H46B 108.895 no . . .
C47 C46 H46A 108.892 no . . .
C47 C46 H46B 108.901 no . . .
H46A C46 H46B 107.730 no . . .
C46 C47 H47A 108.567 no . . .
C46 C47 H47B 108.565 no . . .
C48 C47 H47A 108.566 no . . .
C48 C47 H47B 108.575 no . . .
H47A C47 H47B 107.543 no . . .
C47 C48 H48A 108.900 no . . .
C47 C48 H48B 108.900 no . . .
C49 C48 H48A 108.905 no . . .
C49 C48 H48B 108.900 no . . .
H48A C48 H48B 107.726 no . . .
C48 C49 H49A 108.159 no . . .
C48 C49 H49B 108.163 no . . .
C50 C49 H49A 108.166 no . . .
C50 C49 H49B 108.176 no . . .
H49A C49 H49B 107.322 no . . .
C49 C50 H50A 108.811 no . . .
C49 C50 H50B 108.807 no . . .
C51 C50 H50A 108.805 no . . .
C51 C50 H50B 108.813 no . . .
H50A C50 H50B 107.683 no . . .
C50 C51 H51A 109.483 no . . .
C50 C51 H51B 109.470 no . . .
C50 C51 H51C 109.477 no . . .
H51A C51 H51B 109.463 no . . .
H51A C51 H51C 109.473 no . . .
H51B C51 H51C 109.461 no . . .
O6 C52 H52A 109.882 no . . .
O6 C52 H52B 109.869 no . . .
C53 C52 H52A 109.876 no . . .
C53 C52 H52B 109.879 no . . .
H52A C52 H52B 108.283 no . . .
C52 C53 H53A 109.323 no . . .
C52 C53 H53B 109.329 no . . .
C54 C53 H53A 109.322 no . . .
C54 C53 H53B 109.333 no . . .
H53A C53 H53B 107.973 no . . .
C53 C54 H54A 108.754 no . . .
C53 C54 H54B 108.744 no . . .
C55 C54 H54A 108.747 no . . .
C55 C54 H54B 108.747 no . . .
H54A C54 H54B 107.648 no . . .
C54 C55 H55A 108.957 no . . .
C54 C55 H55B 108.962 no . . .
C56 C55 H55A 108.954 no . . .
C56 C55 H55B 108.959 no . . .
H55A C55 H55B 107.753 no . . .
C55 C56 H56A 108.832 no . . .
C55 C56 H56B 108.843 no . . .
C57 C56 H56A 108.839 no . . .
C57 C56 H56B 108.850 no . . .
H56A C56 H56B 107.706 no . . .
C56 C57 H57A 108.684 no . . .
C56 C57 H57B 108.685 no . . .
C58 C57 H57A 108.668 no . . .
C58 C57 H57B 108.682 no . . .
H57A C57 H57B 107.619 no . . .
C57 C58 H58A 109.010 no . . .
C57 C58 H58B 109.000 no . . .
C59 C58 H58A 109.008 no . . .
C59 C58 H58B 109.006 no . . .
H58A C58 H58B 107.788 no . . .
C58 C59 H59A 109.476 no . . .
C58 C59 H59B 109.477 no . . .
C58 C59 H59C 109.471 no . . .
H59A C59 H59B 109.465 no . . .
H59A C59 H59C 109.469 no . . .
H59B C59 H59C 109.469 no . . .
O8 C60 H60A 109.964 no . . .
O8 C60 H60B 109.963 no . . .
C61 C60 H60A 109.961 no . . .
C61 C60 H60B 109.963 no . . .
H60A C60 H60B 108.344 no . . .
C60 C61 H61A 109.498 no . . .
C60 C61 H61B 109.499 no . . .
C62 C61 H61A 109.490 no . . .
C62 C61 H61B 109.487 no . . .
H61A C61 H61B 108.067 no . . .
C61 C62 H62A 108.409 no . . .
C61 C62 H62B 108.409 no . . .
C63 C62 H62A 108.415 no . . .
C63 C62 H62B 108.412 no . . .
H62A C62 H62B 107.464 no . . .
C62 C63 H63A 109.139 no . . .
C62 C63 H63B 109.132 no . . .
C64 C63 H63A 109.131 no . . .
C64 C63 H63B 109.139 no . . .
H63A C63 H63B 107.866 no . . .
C63 C64 H64A 108.646 no . . .
C63 C64 H64B 108.642 no . . .
C65 C64 H64A 108.639 no . . .
C65 C64 H64B 108.640 no . . .
H64A C64 H64B 107.591 no . . .
C64 C65 H65A 108.469 no . . .
C64 C65 H65B 108.475 no . . .
C66 C65 H65A 108.464 no . . .
C66 C65 H65B 108.460 no . . .
H65A C65 H65B 107.487 no . . .
C65 C66 H66A 109.323 no . . .
C65 C66 H66B 109.329 no . . .
C67 C66 H66A 109.333 no . . .
C67 C66 H66B 109.329 no . . .
H66A C66 H66B 107.976 no . . .
C66 C67 H67A 109.473 no . . .
C66 C67 H67B 109.468 no . . .
C66 C67 H67C 109.470 no . . .
H67A C67 H67B 109.472 no . . .
H67A C67 H67C 109.472 no . . .
H67B C67 H67C 109.472 no . . .
O9 C68 H68A 109.943 no . . .
O9 C68 H68B 109.931 no . . .
C69 C68 H68A 109.939 no . . .
C69 C68 H68B 109.942 no . . .
H68A C68 H68B 108.329 no . . .
C68 C69 H69A 109.346 no . . .
C68 C69 H69B 109.347 no . . .
C70 C69 H69A 109.333 no . . .
C70 C69 H69B 109.344 no . . .
H69A C69 H69B 107.970 no . . .
C69 C70 H70A 108.937 no . . .
C69 C70 H70B 108.935 no . . .
C71 C70 H70A 108.949 no . . .
C71 C70 H70B 108.935 no . . .
H70A C70 H70B 107.750 no . . .
C70 C71 H71A 108.973 no . . .
C70 C71 H71B 108.987 no . . .
C72 C71 H71A 108.973 no . . .
C72 C71 H71B 108.976 no . . .
H71A C71 H71B 107.773 no . . .
C71 C72 H72A 108.622 no . . .
C71 C72 H72B 108.635 no . . .
C73 C72 H72A 108.628 no . . .
C73 C72 H72B 108.627 no . . .
H72A C72 H72B 107.581 no . . .
C72 C73 H73A 108.815 no . . .
C72 C73 H73B 108.817 no . . .
C74 C73 H73A 108.811 no . . .
C74 C73 H73B 108.811 no . . .
H73A C73 H73B 107.685 no . . .
C73 C74 H74A 108.672 no . . .
C73 C74 H74B 108.670 no . . .
C75 C74 H74A 108.666 no . . .
C75 C74 H74B 108.668 no . . .
H74A C74 H74B 107.606 no . . .
C74 C75 H75A 109.470 no . . .
C74 C75 H75B 109.477 no . . .
C74 C75 H75C 109.465 no . . .
H75A C75 H75B 109.479 no . . .
H75A C75 H75C 109.458 no . . .
H75B C75 H75C 109.478 no . . .
N1 C76 H76 118.055 no . . .
C77 C76 H76 118.037 no . . .
C76 C77 H77 120.534 no . . .
C78 C77 H77 120.515 no . . .
C77 C78 H78 120.500 no . . .
C79 C78 H78 120.516 no . . .
C78 C79 H79 120.903 no . . .
C80 C79 H79 120.898 no . . .
N1 C80 H80 118.240 no . . .
C79 C80 H80 118.241 no . . .
N2 C81 H81 118.489 no . . .
C82 C81 H81 118.484 no . . .
C81 C82 H82 120.578 no . . .
C83 C82 H82 120.582 no . . .
C82 C83 H83 120.684 no . . .
C84 C83 H83 120.680 no . . .
C83 C84 H84 120.506 no . . .
C85 C84 H84 120.502 no . . .
N2 C85 H85 118.026 no . . .
C84 C85 H85 118.013 no . . .
N3 C86 H86 117.945 no . . .
C87 C86 H86 117.960 no . . .
C86 C87 H87 120.934 no . . .
C88 C87 H87 120.924 no . . .
C87 C88 H88 120.655 no . . .
C89 C88 H88 120.648 no . . .
C88 C89 H89 120.636 no . . .
C90 C89 H89 120.644 no . . .
N3 C90 H90 117.943 no . . .
C89 C90 H90 117.935 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 O2 C36 C37 -170.00(11) no . . . .
C36 O2 C6 C1 -161.11(12) no . . . .
C36 O2 C6 C5 21.9(2) no . . . .
C13 O4 C44 C45 -177.37(13) no . . . .
C44 O4 C13 C8 -177.76(13) no . . . .
C44 O4 C13 C12 2.3(3) no . . . .
C20 O6 C52 C53 -176.87(10) no . . . .
C52 O6 C20 C15 171.14(10) no . . . .
C52 O6 C20 C19 -9.17(18) no . . . .
C27 O8 C60 C61 -179.47(13) no . . . .
C60 O8 C27 C22 178.03(13) no . . . .
C60 O8 C27 C26 -2.5(3) no . . . .
C30 O9 C68 C69 173.48(11) no . . . .
C68 O9 C30 C29 176.51(11) no . . . .
C68 O9 C30 C31 -3.79(19) no . . . .
C76 N1 C80 C79 -0.1(3) no . . . .
C80 N1 C76 C77 0.3(3) no . . . .
C81 N2 C85 C84 0.1(3) no . . . .
C85 N2 C81 C82 1.0(3) no . . . .
C86 N3 C90 C89 1.6(3) no . . . .
C90 N3 C86 C87 -1.2(3) no . . . .
C2 C1 C6 O2 -176.87(13) no . . . .
C2 C1 C6 C5 0.2(3) no . . . .
C6 C1 C2 C3 1.3(3) no . . . .
C2 C1 C35 C32 83.02(17) no . . . .
C35 C1 C2 C3 -176.02(13) no . . . .
C6 C1 C35 C32 -94.15(16) no . . . .
C35 C1 C6 O2 0.3(2) no . . . .
C35 C1 C6 C5 177.39(13) no . . . .
C1 C2 C3 O1 179.36(14) no . . . .
C1 C2 C3 C4 -1.3(3) no . . . .
O1 C3 C4 C5 179.17(12) no . . . .
O1 C3 C4 C7 -3.4(3) no . . . .
C2 C3 C4 C5 -0.2(3) no . . . .
C2 C3 C4 C7 177.26(13) no . . . .
C3 C4 C5 C6 1.6(3) no . . . .
C3 C4 C7 C8 -81.98(17) no . . . .
C5 C4 C7 C8 95.41(16) no . . . .
C7 C4 C5 C6 -175.81(13) no . . . .
C4 C5 C6 O2 175.15(13) no . . . .
C4 C5 C6 C1 -1.7(3) no . . . .
C4 C7 C8 C9 96.46(15) no . . . .
C4 C7 C8 C13 -83.10(17) no . . . .
C7 C8 C9 C10 179.48(13) no . . . .
C7 C8 C13 O4 2.1(3) no . . . .
C7 C8 C13 C12 -177.90(13) no . . . .
C9 C8 C13 O4 -177.46(14) no . . . .
C9 C8 C13 C12 2.5(3) no . . . .
C13 C8 C9 C10 -0.9(3) no . . . .
C8 C9 C10 O3 178.93(14) no . . . .
C8 C9 C10 C11 -0.9(3) no . . . .
O3 C10 C11 C12 -178.71(13) no . . . .
O3 C10 C11 C14 -1.3(3) no . . . .
C9 C10 C11 C12 1.1(3) no . . . .
C9 C10 C11 C14 178.50(13) no . . . .
C10 C11 C12 C13 0.5(3) no . . . .
C10 C11 C14 C15 -91.83(16) no . . . .
C12 C11 C14 C15 85.52(17) no . . . .
C14 C11 C12 C13 -176.93(13) no . . . .
C11 C12 C13 O4 177.64(14) no . . . .
C11 C12 C13 C8 -2.3(3) no . . . .
C11 C14 C15 C16 87.89(14) no . . . .
C11 C14 C15 C20 -89.06(15) no . . . .
C14 C15 C16 C17 -176.17(11) no . . . .
C14 C15 C20 O6 -3.27(18) no . . . .
C14 C15 C20 C19 177.03(11) no . . . .
C16 C15 C20 O6 179.71(11) no . . . .
C16 C15 C20 C19 0.02(19) no . . . .
C20 C15 C16 C17 0.87(19) no . . . .
C15 C16 C17 O5 178.29(12) no . . . .
C15 C16 C17 C18 -1.1(2) no . . . .
O5 C17 C18 C19 -179.04(11) no . . . .
O5 C17 C18 C21 -0.97(19) no . . . .
C16 C17 C18 C19 0.33(19) no . . . .
C16 C17 C18 C21 178.39(11) no . . . .
C17 C18 C19 C20 0.54(19) no . . . .
C17 C18 C21 C22 -91.90(14) no . . . .
C19 C18 C21 C22 86.13(15) no . . . .
C21 C18 C19 C20 -177.53(11) no . . . .
C18 C19 C20 O6 179.60(11) no . . . .
C18 C19 C20 C15 -0.72(19) no . . . .
C18 C21 C22 C23 92.65(17) no . . . .
C18 C21 C22 C27 -84.49(17) no . . . .
C21 C22 C23 C24 -176.72(14) no . . . .
C21 C22 C27 O8 -4.7(3) no . . . .
C21 C22 C27 C26 175.77(14) no . . . .
C23 C22 C27 O8 178.08(15) no . . . .
C23 C22 C27 C26 -1.4(3) no . . . .
C27 C22 C23 C24 0.5(3) no . . . .
C22 C23 C24 O7 -177.54(15) no . . . .
C22 C23 C24 C25 1.0(3) no . . . .
O7 C24 C25 C26 176.92(14) no . . . .
O7 C24 C25 C28 -3.1(3) no . . . .
C23 C24 C25 C26 -1.6(3) no . . . .
C23 C24 C25 C28 178.40(15) no . . . .
C24 C25 C26 C27 0.6(3) no . . . .
C24 C25 C28 C29 -91.30(19) no . . . .
C26 C25 C28 C29 88.66(18) no . . . .
C28 C25 C26 C27 -179.33(14) no . . . .
C25 C26 C27 O8 -178.60(15) no . . . .
C25 C26 C27 C22 0.9(3) no . . . .
C25 C28 C29 C30 85.77(16) no . . . .
C25 C28 C29 C34 -93.46(14) no . . . .
C28 C29 C30 O9 1.28(19) no . . . .
C28 C29 C30 C31 -178.43(11) no . . . .
C28 C29 C34 C33 177.23(11) no . . . .
C30 C29 C34 C33 -2.0(2) no . . . .
C34 C29 C30 O9 -179.47(12) no . . . .
C34 C29 C30 C31 0.8(2) no . . . .
O9 C30 C31 C32 -179.03(11) no . . . .
C29 C30 C31 C32 0.7(2) no . . . .
C30 C31 C32 C33 -0.9(2) no . . . .
C30 C31 C32 C35 175.61(12) no . . . .
C31 C32 C33 O10 -178.67(12) no . . . .
C31 C32 C33 C34 -0.2(2) no . . . .
C31 C32 C35 C1 -88.09(15) no . . . .
C33 C32 C35 C1 88.32(15) no . . . .
C35 C32 C33 O10 4.9(2) no . . . .
C35 C32 C33 C34 -176.70(11) no . . . .
O10 C33 C34 C29 -179.71(11) no . . . .
C32 C33 C34 C29 1.8(2) no . . . .
O2 C36 C37 C38 -177.64(11) no . . . .
C36 C37 C38 C39 -165.62(11) no . . . .
C37 C38 C39 C40 -177.36(11) no . . . .
C38 C39 C40 C41 -173.51(11) no . . . .
C39 C40 C41 C42 174.53(11) no . . . .
C40 C41 C42 C43 177.28(12) no . . . .
O4 C44 C45 C46 -175.94(13) no . . . .
C44 C45 C46 C47 179.31(14) no . . . .
C45 C46 C47 C48 -178.69(14) no . . . .
C46 C47 C48 C49 177.61(15) no . . . .
C47 C48 C49 C50 -173.46(17) no . . . .
C48 C49 C50 C51 -64.1(3) no . . . .
O6 C52 C53 C54 179.39(10) no . . . .
C52 C53 C54 C55 177.47(11) no . . . .
C53 C54 C55 C56 -176.85(12) no . . . .
C54 C55 C56 C57 175.82(12) no . . . .
C55 C56 C57 C58 -173.36(12) no . . . .
C56 C57 C58 C59 173.93(11) no . . . .
O8 C60 C61 C62 178.58(13) no . . . .
C60 C61 C62 C63 175.50(15) no . . . .
C61 C62 C63 C64 177.21(16) no . . . .
C62 C63 C64 C65 179.12(17) no . . . .
C63 C64 C65 C66 179.35(17) no . . . .
C64 C65 C66 C67 -178.28(18) no . . . .
O9 C68 C69 C70 174.21(11) no . . . .
C68 C69 C70 C71 166.67(13) no . . . .
C69 C70 C71 C72 175.46(13) no . . . .
C70 C71 C72 C73 171.21(14) no . . . .
C71 C72 C73 C74 176.25(14) no . . . .
C72 C73 C74 C75 176.40(16) no . . . .
N1 C76 C77 C78 -0.5(3) no . . . .
C76 C77 C78 C79 0.4(3) no . . . .
C77 C78 C79 C80 -0.3(3) no . . . .
C78 C79 C80 N1 0.1(3) no . . . .
N2 C81 C82 C83 -1.6(4) no . . . .
C81 C82 C83 C84 1.2(4) no . . . .
C82 C83 C84 C85 -0.2(4) no . . . .
C83 C84 C85 N2 -0.5(4) no . . . .
N3 C86 C87 C88 -0.1(3) no . . . .
C86 C87 C88 C89 0.9(3) no . . . .
C87 C88 C89 C90 -0.6(3) no . . . .
C88 C89 C90 N3 -0.7(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C7 2.824(2) no . .
O1 C8 3.366(2) no . .
O1 C9 3.2898(19) no . .
O2 O10 2.7717(19) no . .
O2 C32 3.511(3) no . .
O2 C33 3.460(3) no . .
O2 C35 2.806(2) no . .
O3 C14 2.825(2) no . .
O3 C15 3.505(3) no . .
O3 C16 3.390(3) no . .
O4 C4 3.285(2) no . .
O4 C5 3.1737(19) no . .
O4 C7 2.775(2) no . .
O5 C21 2.838(2) no . .
O5 C22 3.5120(19) no . .
O5 C23 3.438(2) no . .
O6 C11 3.458(2) no . .
O6 C12 3.299(2) no . .
O6 C14 2.8087(19) no . .
O7 O9 2.6765(16) no . .
O7 C28 2.9376(17) no . .
O7 C30 3.574(2) no . .
O7 C68 3.524(3) no . .
O7 C69 3.284(2) no . .
O8 C18 3.3703(18) no . .
O8 C19 3.188(2) no . .
O8 C21 2.7870(17) no . .
O9 C24 3.3542(19) no . .
O9 C25 3.437(2) no . .
O9 C28 2.825(2) no . .
O10 C6 3.569(3) no . .
O10 C35 2.954(2) no . .
O10 C37 3.550(3) no . .
N1 C78 2.773(3) no . .
N2 C83 2.771(3) no . .
N3 C88 2.759(4) no . .
C1 C4 2.820(3) no . .
C1 C31 3.310(3) no . .
C1 C33 3.346(3) no . .
C2 C5 2.748(3) no . .
C2 C31 3.533(3) no . .
C2 C32 3.259(3) no . .
C3 C6 2.7648(19) no . .
C3 C8 3.290(2) no . .
C4 C9 3.4320(18) no . .
C4 C13 3.303(2) no . .
C5 C8 3.4196(18) no . .
C5 C36 2.896(2) no . .
C6 C32 3.397(3) no . .
C8 C11 2.822(2) no . .
C9 C12 2.753(3) no . .
C10 C13 2.783(2) no . .
C10 C15 3.366(3) no . .
C11 C16 3.315(3) no . .
C11 C20 3.346(3) no . .
C12 C15 3.297(3) no . .
C12 C44 2.811(2) no . .
C15 C18 2.818(3) no . .
C16 C19 2.745(3) no . .
C17 C20 2.787(3) no . .
C17 C22 3.361(3) no . .
C18 C23 3.355(3) no . .
C18 C27 3.303(2) no . .
C19 C22 3.300(3) no . .
C19 C27 3.574(3) no . .
C19 C52 2.806(3) no . .
C22 C25 2.8224(19) no . .
C23 C26 2.7583(19) no . .
C24 C27 2.765(3) no . .
C24 C29 3.421(2) no . .
C25 C30 3.384(3) no . .
C25 C34 3.409(3) no . .
C26 C29 3.374(3) no . .
C26 C60 2.815(3) no . .
C29 C32 2.824(3) no . .
C30 C33 2.775(3) no . .
C31 C34 2.748(3) no . .
C31 C68 2.842(3) no . .
C48 C51 3.114(5) no . .
C76 C79 2.693(4) no . .
C77 C80 2.689(4) no . .
C81 C84 2.682(4) no . .
C82 C85 2.674(4) no . .
C86 C89 2.671(4) no . .
C87 C90 2.679(4) no . .
O1 O7 2.7844(18) no . 2_676
O1 C77 3.464(3) no . 1_565
O1 C78 3.413(3) no . 1_565
O3 N1 2.785(2) no . 2_676
O3 C80 3.477(3) no . 2_676
O4 C59 3.444(3) no . 2_577
O5 N2 2.7969(19) no . 2_676
O5 C59 3.476(3) no . 2_677
O5 C85 3.418(2) no . 2_676
O7 O1 2.7844(18) no . 2_676
O7 C2 3.2741(18) no . 2_676
O7 C3 3.404(2) no . 2_676
O10 C82 3.557(3) no . 2_566
O10 C83 3.311(3) no . 2_566
N1 O3 2.785(2) no . 2_676
N2 O5 2.7969(19) no . 2_676
N3 C34 3.584(3) no . .
N3 C84 3.595(3) no . 2_566
C2 O7 3.2741(18) no . 2_676
C2 C6 3.473(3) no . 2_576
C3 O7 3.404(2) no . 2_676
C4 C35 3.570(3) no . 2_576
C6 C2 3.473(3) no . 2_576
C9 C87 3.600(4) no . 1_565
C28 C79 3.531(3) no . .
C28 C80 3.453(3) no . .
C32 C85 3.484(3) no . .
C34 N3 3.584(3) no . .
C35 C4 3.570(3) no . 2_576
C35 C85 3.569(3) no . .
C59 O4 3.444(3) no . 2_577
C59 O5 3.476(3) no . 2_677
C59 C88 3.452(3) no . 2_567
C77 O1 3.464(3) no . 1_545
C78 O1 3.413(3) no . 1_545
C79 C28 3.531(3) no . .
C80 O3 3.477(3) no . 2_676
C80 C28 3.453(3) no . .
C80 C81 3.585(4) no . .
C80 C82 3.549(4) no . .
C81 C80 3.585(4) no . .
C82 O10 3.557(3) no . 2_566
C82 C80 3.549(4) no . .
C83 O10 3.311(3) no . 2_566
C83 C90 3.545(4) no . 2_566
C84 N3 3.595(3) no . 2_566
C85 O5 3.418(2) no . 2_676
C85 C32 3.484(3) no . .
C85 C35 3.569(3) no . .
C87 C9 3.600(4) no . 1_545
C88 C59 3.452(3) no . 2_567
C90 C83 3.545(4) no . 2_566
O1 H2 2.5897 no . .
O1 H7B 2.5313 no . .
O1 H9 2.7648 no . .
O2 H5A 2.6494 no . .
O2 H10 1.9368 no . .
O2 H35B 2.4377 no . .
O2 H37A 2.5956 no . .
O2 H37B 2.5613 no . .
O3 H9 2.6133 no . .
O3 H14A 2.4658 no . .
O3 H16 2.7860 no . .
O4 H5A 2.6881 no . .
O4 H7A 2.4920 no . .
O4 H12 2.6405 no . .
O4 H45A 2.6075 no . .
O4 H45B 2.5480 no . .
O5 H16 2.6008 no . .
O5 H21A 2.4789 no . .
O5 H23 2.8812 no . .
O6 H12 2.6678 no . .
O6 H14B 2.4563 no . .
O6 H19 2.6346 no . .
O6 H53A 2.5840 no . .
O6 H53B 2.5928 no . .
O7 H23 2.5229 no . .
O7 H28A 2.5838 no . .
O7 H69A 3.1447 no . .
O7 H69B 2.7824 no . .
O8 H19 2.5650 no . .
O8 H21B 2.4656 no . .
O8 H26 2.6416 no . .
O8 H61A 2.5777 no . .
O8 H61B 2.5985 no . .
O9 H7 1.8379 no . .
O9 H28A 2.5117 no . .
O9 H31 2.6330 no . .
O9 H69A 2.5481 no . .
O9 H69B 2.6332 no . .
O10 H34 2.5126 no . .
O10 H35B 2.6271 no . .
O10 H37A 3.1041 no . .
O10 H37B 3.3464 no . .
N1 H77 3.2270 no . .
N1 H79 3.2460 no . .
N2 H82 3.2349 no . .
N2 H84 3.2244 no . .
N3 H87 3.2282 no . .
N3 H89 3.2139 no . .
C1 H5A 3.2663 no . .
C1 H10 3.0214 no . .
C1 H31 3.3492 no . .
C2 H1 2.4355 no . .
C2 H31 3.2762 no . .
C2 H35A 2.6347 no . .
C2 H35B 3.2840 no . .
C3 H5A 3.2477 no . .
C3 H7A 3.2935 no . .
C3 H7B 2.6589 no . .
C3 H9 3.5124 no . .
C4 H1 3.0540 no . .
C4 H2 3.2580 no . .
C4 H9 3.5013 no . .
C5 H7A 2.6188 no . .
C5 H7B 3.2665 no . .
C5 H36A 3.0971 no . .
C5 H36B 2.6229 no . .
C6 H2 3.2328 no . .
C6 H10 2.8198 no . .
C6 H35A 3.2762 no . .
C6 H35B 2.6481 no . .
C6 H36A 2.7438 no . .
C6 H36B 2.6174 no . .
C7 H5A 2.6919 no . .
C7 H9 2.6926 no . .
C8 H5A 3.5129 no . .
C8 H12 3.2696 no . .
C9 H3 2.4353 no . .
C9 H7A 3.2651 no . .
C9 H7B 2.6257 no . .
C10 H12 3.2483 no . .
C10 H14A 2.6362 no . .
C10 H14B 3.2787 no . .
C10 H16 3.4075 no . .
C11 H3 3.0617 no . .
C11 H9 3.2647 no . .
C11 H16 3.3520 no . .
C12 H14A 3.2899 no . .
C12 H14B 2.6413 no . .
C12 H44A 2.7881 no . .
C12 H44B 2.6957 no . .
C13 H5A 3.5305 no . .
C13 H7A 2.6567 no . .
C13 H7B 3.3005 no . .
C13 H9 3.2504 no . .
C13 H44A 2.6559 no . .
C13 H44B 2.6216 no . .
C14 H12 2.6646 no . .
C14 H16 2.6554 no . .
C15 H12 3.3173 no . .
C15 H19 3.2665 no . .
C16 H5 2.4277 no . .
C16 H14A 2.6293 no . .
C16 H14B 3.2745 no . .
C17 H19 3.2491 no . .
C17 H21A 2.6319 no . .
C17 H21B 3.2779 no . .
C17 H23 3.5064 no . .
C18 H5 3.0674 no . .
C18 H16 3.2624 no . .
C18 H23 3.4243 no . .
C19 H21A 3.2880 no . .
C19 H21B 2.6411 no . .
C19 H52A 2.7197 no . .
C19 H52B 2.7501 no . .
C20 H12 3.3195 no . .
C20 H14A 3.2931 no . .
C20 H14B 2.6474 no . .
C20 H16 3.2444 no . .
C20 H52A 2.6555 no . .
C20 H52B 2.6144 no . .
C21 H19 2.6655 no . .
C21 H23 2.6649 no . .
C22 H19 3.3220 no . .
C22 H26 3.2767 no . .
C23 H7 2.9985 no . .
C23 H21A 2.6149 no . .
C23 H21B 3.2615 no . .
C24 H26 3.2469 no . .
C24 H28A 2.6470 no . .
C24 H28B 3.2802 no . .
C25 H7 2.5248 no . .
C25 H23 3.2671 no . .
C25 H34 3.4572 no . .
C26 H28A 3.2763 no . .
C26 H28B 2.6194 no . .
C26 H34 3.5000 no . .
C26 H60A 2.7399 no . .
C26 H60B 2.7558 no . .
C27 H19 3.2838 no . .
C27 H21A 3.3073 no . .
C27 H21B 2.6674 no . .
C27 H23 3.2465 no . .
C27 H60A 2.6487 no . .
C27 H60B 2.6418 no . .
C28 H7 2.6476 no . .
C28 H26 2.6669 no . .
C28 H34 2.6523 no . .
C29 H7 3.0870 no . .
C29 H26 3.3887 no . .
C29 H31 3.2693 no . .
C30 H7 2.8149 no . .
C30 H28A 2.6770 no . .
C30 H28B 3.3075 no . .
C30 H34 3.2438 no . .
C30 H68A 2.6387 no . .
C30 H68B 2.7216 no . .
C31 H2 3.2054 no . .
C31 H35A 2.6176 no . .
C31 H35B 3.2769 no . .
C31 H68A 2.6820 no . .
C31 H68B 2.8857 no . .
C32 H2 3.2632 no . .
C32 H10 2.4956 no . .
C32 H34 3.2638 no . .
C33 H31 3.2469 no . .
C33 H35A 3.2971 no . .
C33 H35B 2.6662 no . .
C34 H10 3.0222 no . .
C34 H26 3.4368 no . .
C34 H28A 3.2511 no . .
C34 H28B 2.5964 no . .
C35 H2 2.6436 no . .
C35 H10 2.5940 no . .
C35 H31 2.6523 no . .
C36 H5A 2.6054 no . .
C36 H10 2.9512 no . .
C36 H38A 2.5806 no . .
C36 H38B 2.7875 no . .
C36 H45A 3.3746 no . .
C37 H10 2.9733 no . .
C37 H39A 2.7346 no . .
C37 H39B 2.7717 no . .
C38 H36A 2.6807 no . .
C38 H36B 2.7154 no . .
C38 H40A 2.7531 no . .
C38 H40B 2.6594 no . .
C38 H47B 3.4475 no . .
C39 H37A 2.6647 no . .
C39 H37B 2.8641 no . .
C39 H41A 2.7907 no . .
C39 H41B 2.7143 no . .
C40 H38A 2.7263 no . .
C40 H38B 2.6879 no . .
C40 H42A 2.7334 no . .
C40 H42B 2.6944 no . .
C40 H49B 3.2356 no . .
C41 H39A 2.8007 no . .
C41 H39B 2.7100 no . .
C41 H43A 3.3790 no . .
C41 H43B 2.7420 no . .
C41 H43C 2.7727 no . .
C41 H49B 3.2250 no . .
C42 H40A 2.7549 no . .
C42 H40B 2.6768 no . .
C42 H49B 3.3365 no . .
C43 H41A 2.7258 no . .
C43 H41B 2.7638 no . .
C44 H12 2.4889 no . .
C44 H46A 2.7026 no . .
C44 H46B 2.6925 no . .
C44 H53A 3.2152 no . .
C45 H5A 3.4671 no . .
C45 H36B 3.2831 no . .
C45 H47A 2.7110 no . .
C45 H47B 2.7296 no . .
C46 H44A 2.6876 no . .
C46 H44B 2.7468 no . .
C46 H48A 2.7274 no . .
C46 H48B 2.7611 no . .
C46 H55B 3.2688 no . .
C47 H38A 3.4364 no . .
C47 H45A 2.7392 no . .
C47 H45B 2.7294 no . .
C47 H49A 2.6586 no . .
C47 H49B 2.7517 no . .
C48 H46A 2.7547 no . .
C48 H46B 2.7364 no . .
C48 H50A 2.7684 no . .
C48 H50B 3.4015 no . .
C48 H51A 3.3778 no . .
C48 H51C 2.8192 no . .
C48 H57B 3.5380 no . .
C49 H40B 3.2676 no . .
C49 H42A 3.2250 no . .
C49 H47A 2.6938 no . .
C49 H47B 2.7282 no . .
C49 H51A 2.6456 no . .
C49 H51B 3.3127 no . .
C49 H51C 2.6965 no . .
C50 H42A 3.4224 no . .
C50 H48A 2.7353 no . .
C50 H48B 2.8241 no . .
C51 H48A 3.3489 no . .
C51 H48B 2.8694 no . .
C51 H49A 3.2937 no . .
C51 H49B 2.6603 no . .
C51 H57B 3.4603 no . .
C51 H58B 3.4313 no . .
C51 H59B 3.4131 no . .
C52 H12 3.4885 no . .
C52 H19 2.4840 no . .
C52 H54A 2.7034 no . .
C52 H54B 2.6665 no . .
C52 H61A 3.0557 no . .
C53 H12 3.5693 no . .
C53 H44B 3.4522 no . .
C53 H55A 2.7201 no . .
C53 H55B 2.7646 no . .
C54 H52A 2.7098 no . .
C54 H52B 2.7009 no . .
C54 H56A 2.7523 no . .
C54 H56B 2.6925 no . .
C54 H61A 3.4683 no . .
C54 H63A 3.2086 no . .
C55 H46A 3.4791 no . .
C55 H53A 2.7682 no . .
C55 H53B 2.7325 no . .
C55 H57A 2.6799 no . .
C55 H57B 2.7742 no . .
C56 H54A 2.7428 no . .
C56 H54B 2.6979 no . .
C56 H58A 2.6974 no . .
C56 H58B 2.7828 no . .
C56 H63A 3.5186 no . .
C56 H65A 3.2625 no . .
C57 H51C 3.2281 no . .
C57 H55A 2.7026 no . .
C57 H55B 2.7619 no . .
C57 H59A 3.3639 no . .
C57 H59B 2.7675 no . .
C57 H59C 2.6966 no . .
C58 H51C 3.2238 no . .
C58 H56A 2.7848 no . .
C58 H56B 2.6917 no . .
C58 H65A 3.5096 no . .
C58 H66B 3.5464 no . .
C58 H67A 3.1541 no . .
C59 H51C 3.5351 no . .
C59 H57A 2.6674 no . .
C59 H57B 2.7549 no . .
C60 H19 3.4319 no . .
C60 H26 2.4954 no . .
C60 H62A 2.6300 no . .
C60 H62B 2.6966 no . .
C61 H19 3.4818 no . .
C61 H52B 3.4677 no . .
C61 H63A 2.7493 no . .
C61 H63B 2.7878 no . .
C62 H60A 2.7043 no . .
C62 H60B 2.6833 no . .
C62 H64A 2.7112 no . .
C62 H64B 2.6985 no . .
C63 H54B 3.4886 no . .
C63 H61A 2.8071 no . .
C63 H61B 2.7449 no . .
C63 H65A 2.7256 no . .
C63 H65B 2.7349 no . .
C64 H56A 3.5812 no . .
C64 H62A 2.7198 no . .
C64 H62B 2.6791 no . .
C64 H66A 2.7677 no . .
C64 H66B 2.7440 no . .
C65 H56B 3.4171 no . .
C65 H63A 2.7532 no . .
C65 H63B 2.7411 no . .
C65 H67A 2.7212 no . .
C65 H67B 2.6971 no . .
C65 H67C 3.3529 no . .
C66 H58A 3.5835 no . .
C66 H58B 3.5360 no . .
C66 H64A 2.7362 no . .
C66 H64B 2.7453 no . .
C67 H58A 3.3138 no . .
C67 H65A 2.6694 no . .
C67 H65B 2.6947 no . .
C68 H7 2.7511 no . .
C68 H31 2.5113 no . .
C68 H70A 2.7810 no . .
C68 H70B 2.5886 no . .
C69 H7 2.7405 no . .
C69 H71A 2.6872 no . .
C69 H71B 2.7522 no . .
C70 H68A 2.7412 no . .
C70 H68B 2.6566 no . .
C70 H72A 2.6471 no . .
C70 H72B 2.7730 no . .
C71 H69A 2.8260 no . .
C71 H69B 2.6378 no . .
C71 H73A 2.7691 no . .
C71 H73B 2.7167 no . .
C72 H70A 2.6824 no . .
C72 H70B 2.7473 no . .
C72 H74A 2.6946 no . .
C72 H74B 2.7458 no . .
C73 H71A 2.8086 no . .
C73 H71B 2.6855 no . .
C73 H75A 2.7485 no . .
C73 H75B 3.3752 no . .
C73 H75C 2.7565 no . .
C74 H72A 2.7479 no . .
C74 H72B 2.6948 no . .
C75 H73A 2.7096 no . .
C75 H73B 2.7604 no . .
C76 H78 3.2195 no . .
C76 H80 3.1249 no . .
C77 H79 3.2251 no . .
C78 H76 3.2037 no . .
C78 H80 3.2173 no . .
C79 H77 3.2240 no . .
C80 H76 3.1252 no . .
C80 H78 3.2326 no . .
C81 H83 3.2360 no . .
C81 H85 3.1098 no . .
C82 H84 3.2024 no . .
C83 H81 3.2191 no . .
C83 H85 3.1988 no . .
C84 H82 3.2010 no . .
C85 H81 3.1110 no . .
C85 H83 3.2190 no . .
C86 H88 3.2145 no . .
C86 H90 3.1081 no . .
C87 H89 3.2206 no . .
C88 H86 3.1979 no . .
C88 H90 3.1962 no . .
C89 H87 3.2230 no . .
C90 H86 3.1081 no . .
C90 H88 3.2103 no . .
H1 H2 2.3087 no . .
H1 H7B 3.3570 no . .
H1 H9 3.1927 no . .
H2 H31 2.7193 no . .
H2 H35A 2.4594 no . .
H2 H35B 3.5341 no . .
H3 H9 2.3041 no . .
H3 H14A 3.2634 no . .
H3 H16 3.4220 no . .
H5 H16 2.2914 no . .
H5 H21A 3.2713 no . .
H5 H23 3.5357 no . .
H5A H7A 2.4326 no . .
H5A H7B 3.5136 no . .
H5A H36A 2.7926 no . .
H5A H36B 2.0692 no . .
H5A H45A 2.9679 no . .
H5A H45B 3.3509 no . .
H7 H23 3.2212 no . .
H7 H28A 2.2513 no . .
H7 H28B 3.5856 no . .
H7 H68A 3.2286 no . .
H7 H68B 3.5406 no . .
H7 H69A 2.6640 no . .
H7 H69B 2.4134 no . .
H7A H9 3.5181 no . .
H7B H9 2.4437 no . .
H10 H34 3.2638 no . .
H10 H35A 3.5322 no . .
H10 H35B 2.1868 no . .
H10 H36B 3.5016 no . .
H10 H37A 2.6824 no . .
H10 H37B 2.8274 no . .
H12 H14A 3.5442 no . .
H12 H14B 2.4688 no . .
H12 H44A 2.3281 no . .
H12 H44B 2.2171 no . .
H12 H53A 2.9052 no . .
H14A H16 2.4440 no . .
H14B H16 3.5221 no . .
H19 H21A 3.5433 no . .
H19 H21B 2.4690 no . .
H19 H52A 2.1996 no . .
H19 H52B 2.3359 no . .
H19 H61A 2.8393 no . .
H21A H23 2.4256 no . .
H21B H23 3.5082 no . .
H26 H28A 3.5314 no . .
H26 H28B 2.4470 no . .
H26 H34 2.9740 no . .
H26 H60A 2.2654 no . .
H26 H60B 2.2960 no . .
H28A H34 3.4873 no . .
H28B H34 2.3966 no . .
H31 H35A 2.4284 no . .
H31 H35B 3.5193 no . .
H31 H68A 2.1688 no . .
H31 H68B 2.4447 no . .
H36A H37A 2.8586 no . .
H36A H37B 2.3803 no . .
H36A H38A 2.7788 no . .
H36A H38B 2.6089 no . .
H36B H37A 2.3535 no . .
H36B H37B 2.8583 no . .
H36B H38A 2.4271 no . .
H36B H38B 3.1495 no . .
H36B H45A 2.4230 no . .
H36B H45B 3.3215 no . .
H37A H38A 2.4616 no . .
H37A H38B 2.8559 no . .
H37A H39A 2.8538 no . .
H37A H39B 2.5170 no . .
H37B H38A 2.8543 no . .
H37B H38B 2.2993 no . .
H37B H39A 2.6912 no . .
H37B H39B 3.2201 no . .
H38A H39A 2.8607 no . .
H38A H39B 2.3573 no . .
H38A H40A 3.0744 no . .
H38A H40B 2.4842 no . .
H38A H45A 3.2766 no . .
H38A H47A 3.3705 no . .
H38A H47B 2.6361 no . .
H38B H39A 2.3876 no . .
H38B H39B 2.8603 no . .
H38B H40A 2.5433 no . .
H38B H40B 2.8711 no . .
H39A H40A 2.3330 no . .
H39A H40B 2.8562 no . .
H39A H41A 2.6708 no . .
H39A H41B 3.0461 no . .
H39B H40A 2.8566 no . .
H39B H40B 2.4075 no . .
H39B H41A 3.0242 no . .
H39B H41B 2.4911 no . .
H39B H47B 3.1775 no . .
H39B H49B 3.5791 no . .
H40A H41A 2.3393 no . .
H40A H41B 2.8575 no . .
H40A H42A 3.0730 no . .
H40A H42B 2.5448 no . .
H40B H41A 2.8574 no . .
H40B H41B 2.4023 no . .
H40B H42A 2.5030 no . .
H40B H42B 2.8918 no . .
H40B H47B 3.1378 no . .
H40B H49A 3.1160 no . .
H40B H49B 2.5375 no . .
H41A H42A 2.8547 no . .
H41A H42B 2.3814 no . .
H41A H43B 2.9874 no . .
H41A H43C 2.5836 no . .
H41B H42A 2.3499 no . .
H41B H42B 2.8544 no . .
H41B H43B 2.5905 no . .
H41B H43C 3.0931 no . .
H41B H49B 2.8089 no . .
H41B H51A 3.5259 no . .
H42A H43A 2.3278 no . .
H42A H43B 2.3709 no . .
H42A H43C 2.8487 no . .
H42A H49A 3.2036 no . .
H42A H49B 2.6196 no . .
H42A H50B 2.8286 no . .
H42A H51A 3.5589 no . .
H42B H43A 2.3519 no . .
H42B H43B 2.8493 no . .
H42B H43C 2.3459 no . .
H43B H51A 3.3850 no . .
H44A H45A 2.8638 no . .
H44A H45B 2.3968 no . .
H44A H46A 2.9530 no . .
H44A H46B 2.4884 no . .
H44A H53A 3.0027 no . .
H44B H45A 2.3512 no . .
H44B H45B 2.8633 no . .
H44B H46A 2.5632 no . .
H44B H46B 3.0274 no . .
H44B H52B 3.4709 no . .
H44B H53A 2.5659 no . .
H45A H46A 2.3722 no . .
H45A H46B 2.8645 no . .
H45A H47A 2.9955 no . .
H45A H47B 2.5563 no . .
H45B H46A 2.8646 no . .
H45B H46B 2.3801 no . .
H45B H47A 2.5259 no . .
H45B H47B 3.0092 no . .
H46A H47A 2.8560 no . .
H46A H47B 2.3595 no . .
H46A H48A 3.0128 no . .
H46A H48B 2.5955 no . .
H46A H53A 3.0766 no . .
H46A H54A 3.2459 no . .
H46A H55B 2.6488 no . .
H46B H47A 2.3746 no . .
H46B H47B 2.8560 no . .
H46B H48A 2.5398 no . .
H46B H48B 3.0365 no . .
H46B H53A 3.5218 no . .
H46B H55B 3.0034 no . .
H47A H48A 2.3751 no . .
H47A H48B 2.8508 no . .
H47A H49A 2.4428 no . .
H47A H49B 3.0191 no . .
H47B H48A 2.8511 no . .
H47B H48B 2.3475 no . .
H47B H49A 2.9275 no . .
H47B H49B 2.5789 no . .
H48A H49A 2.4016 no . .
H48A H49B 2.8504 no . .
H48A H50A 2.5566 no . .
H48A H51C 2.9499 no . .
H48A H55B 3.4534 no . .
H48A H57B 3.1747 no . .
H48B H49A 2.8496 no . .
H48B H49B 2.3258 no . .
H48B H50A 3.1183 no . .
H48B H51A 3.0297 no . .
H48B H51C 2.3691 no . .
H48B H55B 3.1922 no . .
H48B H56A 3.2799 no . .
H48B H57B 2.9762 no . .
H49A H50A 2.3674 no . .
H49A H50B 2.2986 no . .
H49A H51A 3.5092 no . .
H49A H51C 3.5900 no . .
H49B H50A 2.8501 no . .
H49B H50B 2.3610 no . .
H49B H51A 2.4537 no . .
H49B H51B 3.5383 no . .
H49B H51C 2.9891 no . .
H50A H51A 2.7926 no . .
H50A H51B 2.2926 no . .
H50A H51C 2.2691 no . .
H50B H51A 2.3101 no . .
H50B H51B 2.2529 no . .
H50B H51C 2.7917 no . .
H51B H58B 3.4426 no . .
H51B H59B 3.0097 no . .
H51C H56A 3.5696 no . .
H51C H57B 2.5106 no . .
H51C H58B 2.6944 no . .
H51C H59B 2.9222 no . .
H52A H53A 2.8650 no . .
H52A H53B 2.3711 no . .
H52A H54A 3.0092 no . .
H52A H54B 2.4921 no . .
H52A H61A 2.6443 no . .
H52B H53A 2.3779 no . .
H52B H53B 2.8651 no . .
H52B H54A 2.5220 no . .
H52B H54B 2.9393 no . .
H52B H60B 3.4102 no . .
H52B H61A 2.6049 no . .
H53A H54A 2.3616 no . .
H53A H54B 2.8641 no . .
H53A H55A 3.0212 no . .
H53A H55B 2.6140 no . .
H53B H54A 2.8642 no . .
H53B H54B 2.3906 no . .
H53B H55A 2.5277 no . .
H53B H55B 3.0348 no . .
H54A H55A 2.8596 no . .
H54A H55B 2.3535 no . .
H54A H56A 2.5883 no . .
H54A H56B 2.9824 no . .
H54A H61A 3.1128 no . .
H54A H62B 3.0698 no . .
H54A H63A 2.9952 no . .
H54B H55A 2.3898 no . .
H54B H55B 2.8596 no . .
H54B H56A 3.0053 no . .
H54B H56B 2.4758 no . .
H54B H61A 3.0512 no . .
H54B H63A 2.5583 no . .
H55A H56A 2.8597 no . .
H55A H56B 2.3962 no . .
H55A H57A 2.4628 no . .
H55A H57B 3.0311 no . .
H55B H56A 2.3481 no . .
H55B H56B 2.8597 no . .
H55B H57A 2.9769 no . .
H55B H57B 2.6275 no . .
H56A H57A 2.8546 no . .
H56A H57B 2.3303 no . .
H56A H58A 3.0244 no . .
H56A H58B 2.6574 no . .
H56A H63A 3.3484 no . .
H56A H64A 2.9082 no . .
H56A H65A 3.1502 no . .
H56B H57A 2.4070 no . .
H56B H57B 2.8549 no . .
H56B H58A 2.4655 no . .
H56B H58B 3.0120 no . .
H56B H63A 2.9168 no . .
H56B H64A 3.3879 no . .
H56B H65A 2.5411 no . .
H57A H58A 2.3999 no . .
H57A H58B 2.8523 no . .
H57A H59A 3.5479 no . .
H57A H59B 2.9905 no . .
H57A H59C 2.4586 no . .
H57B H58A 2.8527 no . .
H57B H58B 2.3302 no . .
H57B H59B 2.6287 no . .
H57B H59C 3.0160 no . .
H58A H59A 2.3299 no . .
H58A H59B 2.8584 no . .
H58A H59C 2.3989 no . .
H58A H65A 2.8504 no . .
H58A H66B 3.3130 no . .
H58A H67A 2.4429 no . .
H58B H59A 2.3843 no . .
H58B H59B 2.3436 no . .
H58B H59C 2.8596 no . .
H58B H65A 3.4085 no . .
H58B H66B 2.8569 no . .
H58B H67A 3.0456 no . .
H59A H67A 3.4257 no . .
H60A H61A 2.8693 no . .
H60A H61B 2.3713 no . .
H60A H62A 2.4603 no . .
H60A H62B 3.0198 no . .
H60B H61A 2.3873 no . .
H60B H61B 2.8694 no . .
H60B H62A 2.8862 no . .
H60B H62B 2.5082 no . .
H61A H62A 2.8588 no . .
H61A H62B 2.3457 no . .
H61A H63A 2.6252 no . .
H61A H63B 3.1389 no . .
H61B H62A 2.3972 no . .
H61B H62B 2.8595 no . .
H61B H63A 2.9823 no . .
H61B H63B 2.5993 no . .
H62A H63A 2.8575 no . .
H62A H63B 2.3528 no . .
H62A H64A 3.0081 no . .
H62A H64B 2.5165 no . .
H62B H63A 2.3850 no . .
H62B H63B 2.8570 no . .
H62B H64A 2.4868 no . .
H62B H64B 2.9260 no . .
H63A H64A 2.3689 no . .
H63A H64B 2.8623 no . .
H63A H65A 2.5589 no . .
H63A H65B 3.0322 no . .
H63B H64A 2.8622 no . .
H63B H64B 2.3791 no . .
H63B H65A 2.9989 no . .
H63B H65B 2.5557 no . .
H64A H65A 2.3593 no . .
H64A H65B 2.8459 no . .
H64A H66A 3.0430 no . .
H64A H66B 2.5577 no . .
H64B H65A 2.8460 no . .
H64B H65B 2.3519 no . .
H64B H66A 2.5931 no . .
H64B H66B 3.0202 no . .
H65A H66A 2.8547 no . .
H65A H66B 2.3750 no . .
H65A H67A 2.5051 no . .
H65A H67B 2.9335 no . .
H65A H67C 3.5692 no . .
H65B H66A 2.3552 no . .
H65B H66B 2.8550 no . .
H65B H67A 3.0085 no . .
H65B H67B 2.5055 no . .
H65B H67C 3.5758 no . .
H66A H67A 2.8662 no . .
H66A H67B 2.3869 no . .
H66A H67C 2.3579 no . .
H66B H67A 2.3685 no . .
H66B H67B 2.8664 no . .
H66B H67C 2.3758 no . .
H68A H69A 2.8604 no . .
H68A H69B 2.3392 no . .
H68A H70A 3.1779 no . .
H68A H70B 2.4692 no . .
H68B H69A 2.4041 no . .
H68B H69B 2.8610 no . .
H68B H70A 2.5822 no . .
H68B H70B 2.7555 no . .
H69A H70A 2.3010 no . .
H69A H70B 2.8534 no . .
H69A H71A 2.6285 no . .
H69A H71B 3.1947 no . .
H69B H70A 2.8544 no . .
H69B H70B 2.4514 no . .
H69B H71A 2.8050 no . .
H69B H71B 2.4963 no . .
H70A H71A 2.3949 no . .
H70A H71B 2.8570 no . .
H70A H72A 2.8344 no . .
H70A H72B 2.5631 no . .
H70B H71A 2.8569 no . .
H70B H71B 2.3428 no . .
H70B H72A 2.4986 no . .
H70B H72B 3.1288 no . .
H71A H72A 2.8511 no . .
H71A H72B 2.3166 no . .
H71A H73A 3.1569 no . .
H71A H73B 2.6127 no . .
H71B H72A 2.4174 no . .
H71B H72B 2.8517 no . .
H71B H73A 2.5369 no . .
H71B H73B 2.8841 no . .
H72A H73A 2.3463 no . .
H72A H73B 2.8560 no . .
H72A H74A 2.5346 no . .
H72A H74B 3.0727 no . .
H72B H73A 2.8560 no . .
H72B H73B 2.3897 no . .
H72B H74A 2.9108 no . .
H72B H74B 2.5325 no . .
H73A H74A 2.3813 no . .
H73A H74B 2.8499 no . .
H73A H75A 2.5439 no . .
H73A H75B 3.5979 no . .
H73A H75C 2.9978 no . .
H73B H74A 2.8498 no . .
H73B H74B 2.3397 no . .
H73B H75A 3.0636 no . .
H73B H75C 2.6065 no . .
H74A H75A 2.3677 no . .
H74A H75B 2.3436 no . .
H74A H75C 2.8543 no . .
H74B H75A 2.8544 no . .
H74B H75B 2.3499 no . .
H74B H75C 2.3612 no . .
H76 H77 2.2983 no . .
H77 H78 2.3294 no . .
H78 H79 2.3439 no . .
H79 H80 2.3207 no . .
H81 H82 2.3241 no . .
H82 H83 2.3323 no . .
H83 H84 2.3194 no . .
H84 H85 2.3059 no . .
H86 H87 2.3032 no . .
H87 H88 2.3392 no . .
H88 H89 2.3398 no . .
H89 H90 2.2842 no . .
O1 H7 3.1151 no . 2_676
O1 H36A 3.1610 no . 2_576
O1 H69A 3.1139 no . 2_676
O1 H77 2.8708 no . 1_565
O1 H78 2.7660 no . 1_565
O2 H73A 3.5234 no . 2_676
O2 H73B 3.2877 no . 2_676
O3 H39A 3.5338 no . 1_665
O3 H41A 2.8314 no . 1_665
O3 H80 3.3046 no . 2_676
O3 H81 3.1055 no . 2_676
O4 H59B 2.8529 no . 2_577
O4 H59C 3.1616 no . 2_577
O4 H71A 3.2652 no . 2_676
O4 H73B 3.3126 no . 2_676
O5 H31 3.1822 no . 2_676
O5 H57A 3.4856 no . 2_677
O5 H58A 3.1409 no . 2_677
O5 H59C 2.7923 no . 2_677
O5 H68B 2.7870 no . 2_676
O5 H85 3.1640 no . 2_676
O6 H54B 3.2320 no . 2_677
O6 H63A 3.4374 no . 2_677
O6 H72B 3.3177 no . 2_676
O7 H1 1.9544 no . 2_676
O7 H2 2.6385 no . 2_676
O7 H36A 3.3931 no . 1_655
O7 H68A 3.0601 no . 2_676
O7 H77 3.1092 no . 2_666
O8 H40A 3.4115 no . 1_655
O8 H40B 3.0677 no . 1_655
O8 H72A 3.2547 no . 2_676
O9 H80 3.2177 no . .
O10 H71B 3.5546 no . 2_676
O10 H73A 2.7929 no . 2_676
O10 H82 3.0799 no . 2_566
O10 H83 2.5740 no . 2_566
O10 H90 3.5393 no . .
N1 H3 1.9835 no . 2_676
N1 H9 3.2531 no . 2_676
N1 H39A 3.0600 no . 2_566
N2 H5 1.9663 no . 2_676
N2 H16 2.9654 no . 2_676
N2 H59A 3.1744 no . 1_554
N2 H67A 3.3910 no . 1_554
N3 H26 2.7690 no . .
N3 H28B 2.8658 no . .
N3 H34 2.6780 no . .
N3 H60A 3.4711 no . .
N3 H84 3.3749 no . 2_566
C1 H71A 3.5838 no . 2_676
C1 H71B 3.3521 no . 2_676
C2 H36A 3.2730 no . 2_576
C2 H69B 3.2482 no . 2_676
C2 H71A 3.5694 no . 2_676
C3 H35B 3.4704 no . 2_576
C3 H36A 3.4844 no . 2_576
C3 H69A 3.2883 no . 2_676
C3 H69B 3.4430 no . 2_676
C3 H71A 3.3153 no . 2_676
C4 H35A 3.1730 no . 2_576
C4 H35B 3.3378 no . 2_576
C4 H71A 3.0578 no . 2_676
C5 H35A 3.2891 no . 2_576
C5 H71A 3.0701 no . 2_676
C5 H73B 3.4655 no . 2_676
C6 H2 3.5942 no . 2_576
C6 H71A 3.3245 no . 2_676
C6 H71B 3.4557 no . 2_676
C6 H73B 3.4838 no . 2_676
C7 H35A 3.3326 no . 2_576
C7 H35B 3.4743 no . 2_576
C7 H85 3.3275 no . 2_576
C8 H69A 3.5067 no . 2_676
C8 H71A 3.2033 no . 2_676
C8 H87 3.0429 no . 1_565
C9 H69A 3.0402 no . 2_676
C9 H86 3.0636 no . 1_565
C9 H87 2.9807 no . 1_565
C10 H41A 3.3290 no . 1_665
C10 H69A 3.2776 no . 2_676
C10 H70A 3.5990 no . 2_676
C10 H86 3.5855 no . 1_565
C10 H87 3.1188 no . 1_565
C11 H41A 3.5135 no . 1_665
C11 H43C 3.1863 no . 1_665
C11 H70A 3.3915 no . 2_676
C11 H87 3.2811 no . 1_565
C12 H43C 3.5871 no . 1_665
C12 H70A 3.5803 no . 2_676
C12 H71A 3.5260 no . 2_676
C12 H72B 3.3467 no . 2_676
C12 H87 3.3139 no . 1_565
C13 H59B 3.3253 no . 2_577
C13 H71A 3.0357 no . 2_676
C13 H72B 3.5704 no . 2_676
C13 H87 3.2275 no . 1_565
C14 H41A 3.3159 no . 1_665
C14 H43C 2.9969 no . 1_665
C14 H65A 3.2924 no . 2_677
C14 H65B 3.1768 no . 2_677
C15 H56B 3.4174 no . 2_677
C15 H65A 3.2217 no . 2_677
C15 H70A 3.0512 no . 2_676
C16 H56B 3.5606 no . 2_677
C16 H58A 3.1268 no . 2_677
C16 H65A 3.4778 no . 2_677
C16 H67A 3.5800 no . 2_677
C16 H68B 3.1436 no . 2_676
C16 H70A 3.0370 no . 2_676
C16 H81 3.4821 no . 2_676
C17 H56B 3.5312 no . 2_677
C17 H57A 3.2646 no . 2_677
C17 H58A 2.9845 no . 2_677
C17 H59C 3.5088 no . 2_677
C17 H68B 2.9901 no . 2_676
C17 H70A 3.1650 no . 2_676
C18 H55A 3.4022 no . 2_677
C18 H56B 3.3084 no . 2_677
C18 H57A 2.9414 no . 2_677
C18 H70A 3.3039 no . 2_676
C18 H70B 3.5682 no . 2_676
C19 H54B 3.4694 no . 2_677
C19 H55A 3.1197 no . 2_677
C19 H56B 3.1052 no . 2_677
C19 H70A 3.2988 no . 2_676
C20 H54B 3.4398 no . 2_677
C20 H56B 3.1754 no . 2_677
C20 H70A 3.1788 no . 2_676
C20 H72B 3.4006 no . 2_676
C21 H38A 3.5052 no . 1_655
C21 H45B 3.5313 no . 1_655
C21 H47A 3.1469 no . 1_655
C21 H55A 3.4776 no . 2_677
C21 H57A 2.9325 no . 2_677
C22 H38A 3.1963 no . 1_655
C22 H38B 3.1674 no . 1_655
C22 H70B 3.1075 no . 2_676
C23 H2 3.4301 no . 2_676
C23 H36A 3.0955 no . 1_655
C23 H38A 3.4891 no . 1_655
C23 H38B 3.0864 no . 1_655
C23 H68A 3.1576 no . 2_676
C23 H70B 3.0300 no . 2_676
C24 H1 3.0491 no . 2_676
C24 H2 3.4964 no . 2_676
C24 H36A 3.4329 no . 1_655
C24 H38B 3.1240 no . 1_655
C24 H68A 3.1564 no . 2_676
C24 H70B 3.0758 no . 2_676
C24 H77 3.3545 no . 2_666
C25 H38B 3.2574 no . 1_655
C25 H70B 3.1761 no . 2_676
C25 H76 3.5984 no . 2_666
C25 H77 3.3347 no . 2_666
C26 H38B 3.2974 no . 1_655
C26 H40A 3.2446 no . 1_655
C26 H70B 3.2344 no . 2_676
C26 H72A 3.1011 no . 2_676
C27 H38A 3.5679 no . 1_655
C27 H38B 3.2475 no . 1_655
C27 H40A 3.3283 no . 1_655
C27 H40B 3.3748 no . 1_655
C27 H70B 3.2109 no . 2_676
C27 H72A 3.1336 no . 2_676
C28 H76 3.3169 no . 2_666
C28 H77 3.1329 no . 2_666
C28 H79 3.2702 no . .
C28 H80 3.1026 no . .
C29 H71B 3.4146 no . 2_676
C29 H79 3.4022 no . .
C29 H80 3.1186 no . .
C30 H69B 3.4472 no . 2_676
C30 H71B 3.5259 no . 2_676
C30 H80 3.2315 no . .
C31 H69B 3.2936 no . 2_676
C31 H71B 3.3756 no . 2_676
C31 H85 3.5148 no . .
C32 H71B 3.0892 no . 2_676
C32 H85 3.2838 no . .
C33 H71B 2.9448 no . 2_676
C33 H73A 3.1636 no . 2_676
C33 H83 3.1469 no . 2_566
C34 H71B 3.1286 no . 2_676
C34 H73A 3.3271 no . 2_676
C34 H79 3.4604 no . .
C34 H83 3.1766 no . 2_566
C34 H90 3.3337 no . .
C35 H7B 3.5760 no . 2_576
C35 H85 3.0066 no . .
C36 H73B 3.4561 no . 2_676
C37 H75C 3.4056 no . 2_676
C37 H82 3.4034 no . 2_566
C38 H75C 3.5935 no . 2_676
C39 H67B 3.3473 no . 2_567
C40 H60A 3.1747 no . 1_455
C41 H14A 3.2954 no . 1_445
C41 H65B 3.3310 no . 2_567
C41 H67B 3.2664 no . 2_567
C42 H60A 3.1128 no . 1_455
C42 H61B 3.2626 no . 1_455
C42 H62A 3.2026 no . 1_455
C42 H87 3.5590 no . 1_455
C43 H14A 3.4975 no . 1_445
C43 H14B 3.2839 no . 1_445
C43 H43A 3.3334 no . 2_467
C43 H43B 3.5622 no . 2_467
C43 H50B 3.2330 no . 2_467
C43 H51B 3.1541 no . 2_467
C43 H63B 3.4151 no . 2_567
C43 H65B 3.3451 no . 2_567
C44 H50A 3.4185 no . 2_577
C44 H59B 3.0863 no . 2_577
C44 H59C 3.5949 no . 2_577
C44 H72B 3.4685 no . 2_676
C44 H73B 3.1969 no . 2_676
C44 H74B 3.3877 no . 2_676
C45 H21A 3.5984 no . 1_455
C45 H57A 3.3274 no . 2_577
C45 H57B 3.4065 no . 2_577
C45 H59B 3.5344 no . 2_577
C45 H59C 3.4833 no . 2_577
C45 H73B 3.1920 no . 2_676
C45 H74B 3.4370 no . 2_676
C45 H75C 3.3482 no . 2_676
C46 H48A 3.4400 no . 2_577
C46 H57A 3.5452 no . 2_577
C46 H57B 3.3505 no . 2_577
C46 H74B 3.3452 no . 2_676
C46 H75C 3.2078 no . 2_676
C47 H21B 3.2728 no . 1_455
C47 H55A 3.5261 no . 2_577
C47 H75C 3.2201 no . 2_676
C48 H46B 3.4443 no . 2_577
C48 H55B 3.5578 no . 2_577
C49 H61B 3.3663 no . 1_455
C50 H43A 3.4610 no . 2_467
C50 H44A 3.3780 no . 2_577
C51 H43A 3.1130 no . 2_467
C51 H43C 3.5422 no . 2_467
C51 H44A 3.5373 no . 2_577
C51 H64B 3.5154 no . 2_567
C51 H88 3.2255 no . 2_567
C52 H52A 3.3606 no . 2_677
C52 H54B 3.1677 no . 2_677
C52 H72B 3.2629 no . 2_676
C52 H74B 3.5784 no . 2_676
C53 H50A 3.4095 no . 2_577
C53 H52A 3.2135 no . 2_677
C53 H74B 3.4720 no . 2_676
C54 H52A 3.1475 no . 2_677
C54 H74B 3.3360 no . 2_676
C55 H19 3.5550 no . 2_677
C55 H47A 3.4026 no . 2_577
C55 H48A 3.5010 no . 2_577
C57 H21A 3.5734 no . 2_677
C57 H45B 3.0865 no . 2_577
C57 H46B 3.3941 no . 2_577
C57 H47A 3.5548 no . 2_577
C58 H88 3.5939 no . 2_567
C59 H5 3.3867 no . 2_677
C59 H7A 3.3056 no . 2_577
C59 H44A 3.4545 no . 2_577
C59 H45B 3.1882 no . 2_577
C59 H85 3.4735 no . 1_556
C59 H88 3.1315 no . 2_567
C60 H40A 3.4134 no . 1_655
C60 H40B 3.3929 no . 1_655
C60 H42A 3.5054 no . 1_655
C60 H42B 3.2748 no . 1_655
C60 H72A 3.2529 no . 2_676
C60 H74A 3.2195 no . 2_676
C61 H42A 3.1808 no . 1_655
C61 H42B 3.4340 no . 1_655
C61 H49A 3.5438 no . 1_655
C61 H74A 3.5223 no . 2_676
C62 H42A 3.4743 no . 1_655
C62 H42B 3.4026 no . 1_655
C62 H74A 3.3571 no . 2_676
C62 H89 3.4593 no . .
C63 H14B 3.5643 no . 2_677
C63 H43B 3.4833 no . 2_567
C65 H14A 3.2035 no . 2_677
C65 H14B 3.5234 no . 2_677
C65 H41B 3.4451 no . 2_567
C65 H43B 3.4608 no . 2_567
C66 H41B 3.5450 no . 2_567
C67 H39B 3.4342 no . 2_567
C67 H41B 3.3974 no . 2_567
C67 H75A 3.4987 no . 1_446
C67 H75B 3.5432 no . 1_446
C67 H81 3.2632 no . 1_556
C67 H89 3.3320 no . 2_567
C69 H1 3.5419 no . 2_676
C72 H44B 3.2843 no . 2_676
C72 H52B 3.2289 no . 2_676
C72 H60B 3.3222 no . 2_676
C73 H44B 3.1995 no . 2_676
C73 H45A 3.2902 no . 2_676
C74 H44B 3.3004 no . 2_676
C74 H45A 3.4246 no . 2_676
C74 H46A 3.2521 no . 2_676
C74 H52B 3.4291 no . 2_676
C74 H54A 3.2414 no . 2_676
C74 H60B 3.2385 no . 2_676
C74 H62B 3.3462 no . 2_676
C74 H90 3.5599 no . 2_676
C75 H37A 3.1279 no . 2_676
C75 H39B 3.4012 no . 2_676
C75 H45A 3.4323 no . 2_676
C75 H46A 3.2200 no . 2_676
C75 H47B 3.3444 no . 2_676
C75 H67C 3.1211 no . 1_664
C75 H89 3.5368 no . 2_676
C75 H90 3.5786 no . 2_676
C76 H3 3.0007 no . 2_676
C76 H28A 3.5705 no . 2_666
C76 H28B 3.4941 no . 2_666
C76 H37B 3.4244 no . 2_566
C76 H38B 3.3166 no . 2_566
C76 H39A 2.9900 no . 2_566
C76 H86 3.5878 no . 2_666
C77 H1 3.3286 no . 1_545
C77 H28A 3.1853 no . 2_666
C77 H37B 2.9199 no . 2_566
C77 H38B 3.2680 no . 2_566
C78 H9 3.5839 no . 1_545
C78 H37B 2.9942 no . 2_566
C79 H28A 3.2643 no . .
C79 H28B 3.0393 no . .
C79 H37B 3.5437 no . 2_566
C79 H82 3.3108 no . .
C80 H3 2.7922 no . 2_676
C80 H28A 2.8623 no . .
C80 H28B 3.3371 no . .
C80 H81 3.3489 no . .
C80 H82 3.3209 no . .
C81 H5 3.0357 no . 2_676
C81 H16 3.1036 no . 2_676
C81 H67A 3.1491 no . 1_554
C81 H67B 3.5315 no . 1_554
C81 H80 3.1307 no . .
C82 H79 3.5541 no . .
C82 H80 3.3511 no . .
C83 H34 3.4851 no . 2_566
C83 H90 3.2862 no . 2_566
C84 H35B 3.5792 no . .
C85 H5 2.7121 no . 2_676
C85 H7A 3.5364 no . 2_576
C85 H35A 3.1378 no . .
C85 H35B 3.5227 no . .
C85 H59A 3.1041 no . 1_554
C86 H9 3.5457 no . 1_545
C86 H26 3.4609 no . .
C86 H28B 3.5057 no . .
C86 H42B 3.4597 no . 1_655
C86 H76 3.5710 no . 2_666
C87 H42B 2.9006 no . 1_655
C87 H59A 3.2896 no . 2_567
C87 H59B 3.5528 no . 2_567
C88 H42B 3.1718 no . 1_655
C88 H51B 3.3095 no . 2_567
C88 H59A 2.8122 no . 2_567
C88 H59B 3.2725 no . 2_567
C88 H62A 2.9987 no . .
C89 H59A 3.2897 no . 2_567
C89 H60A 3.5500 no . .
C89 H62A 3.0437 no . .
C89 H62B 3.3021 no . .
C89 H67C 3.3430 no . 2_567
C90 H26 3.1556 no . .
C90 H34 2.9244 no . .
C90 H60A 3.4231 no . .
C90 H60B 3.3394 no . .
C90 H75A 3.5552 no . 2_676
C90 H83 3.5817 no . 2_566
H1 O7 1.9544 no . 2_676
H1 C24 3.0491 no . 2_676
H1 C69 3.5419 no . 2_676
H1 C77 3.3286 no . 1_565
H1 H7 2.3453 no . 2_676
H1 H28A 3.4132 no . 2_676
H1 H36A 2.8978 no . 2_576
H1 H69A 2.9438 no . 2_676
H1 H69B 3.2277 no . 2_676
H1 H77 2.5675 no . 1_565
H1 H78 3.1467 no . 1_565
H2 O7 2.6385 no . 2_676
H2 C6 3.5942 no . 2_576
H2 C23 3.4301 no . 2_676
H2 C24 3.4964 no . 2_676
H2 H7 3.2147 no . 2_676
H2 H23 2.7669 no . 2_676
H2 H36A 2.7717 no . 2_576
H2 H69B 3.1673 no . 2_676
H3 N1 1.9835 no . 2_676
H3 C76 3.0007 no . 2_676
H3 C80 2.7922 no . 2_676
H3 H39A 3.3007 no . 1_665
H3 H41A 3.1257 no . 1_665
H3 H76 3.1178 no . 2_676
H3 H80 2.7623 no . 2_676
H3 H81 3.2191 no . 2_676
H3 H86 3.4906 no . 1_565
H5 N2 1.9663 no . 2_676
H5 C59 3.3867 no . 2_677
H5 C81 3.0357 no . 2_676
H5 C85 2.7121 no . 2_676
H5 H31 3.1092 no . 2_676
H5 H58A 3.0354 no . 2_677
H5 H59A 3.3016 no . 2_677
H5 H59C 2.8529 no . 2_677
H5 H68B 2.7722 no . 2_676
H5 H81 3.1899 no . 2_676
H5 H85 2.6352 no . 2_676
H5A H35A 3.3212 no . 2_576
H5A H71A 3.4544 no . 2_676
H5A H73B 3.2864 no . 2_676
H7 O1 3.1151 no . 2_676
H7 H1 2.3453 no . 2_676
H7 H2 3.2147 no . 2_676
H7 H68A 3.0220 no . 2_676
H7 H77 3.3344 no . 2_666
H7A C59 3.3056 no . 2_577
H7A C85 3.5364 no . 2_576
H7A H35A 3.0072 no . 2_576
H7A H35B 3.5432 no . 2_576
H7A H59A 3.2207 no . 2_577
H7A H59B 3.2756 no . 2_577
H7A H59C 2.8785 no . 2_577
H7A H85 2.6790 no . 2_576
H7B C35 3.5760 no . 2_576
H7B H35A 3.2433 no . 2_576
H7B H35B 2.9842 no . 2_576
H7B H78 2.8197 no . 1_565
H7B H84 3.2373 no . 2_576
H7B H85 3.0774 no . 2_576
H7B H86 3.4676 no . 1_565
H9 N1 3.2531 no . 2_676
H9 C78 3.5839 no . 1_565
H9 C86 3.5457 no . 1_565
H9 H69A 3.1109 no . 2_676
H9 H78 2.9195 no . 1_565
H9 H86 2.7925 no . 1_565
H9 H87 3.4139 no . 1_565
H10 H71B 3.5002 no . 2_676
H10 H73A 2.8268 no . 2_676
H10 H73B 3.5161 no . 2_676
H10 H82 3.3334 no . 2_566
H10 H83 3.2898 no . 2_566
H12 H50A 2.9643 no . 2_577
H12 H72B 3.1672 no . 2_676
H14A C41 3.2954 no . 1_665
H14A C43 3.4975 no . 1_665
H14A C65 3.2035 no . 2_677
H14A H41A 2.5416 no . 1_665
H14A H41B 3.2453 no . 1_665
H14A H43B 3.3960 no . 1_665
H14A H43C 2.8843 no . 1_665
H14A H65A 2.9218 no . 2_677
H14A H65B 2.5759 no . 2_677
H14A H67A 3.5854 no . 2_677
H14A H67B 3.2149 no . 2_677
H14B C43 3.2839 no . 1_665
H14B C63 3.5643 no . 2_677
H14B C65 3.5234 no . 2_677
H14B H41A 3.5846 no . 1_665
H14B H43B 3.1632 no . 1_665
H14B H43C 2.5467 no . 1_665
H14B H50B 3.5997 no . 2_577
H14B H63A 3.2903 no . 2_677
H14B H63B 3.0024 no . 2_677
H14B H65A 3.2107 no . 2_677
H14B H65B 2.9654 no . 2_677
H16 N2 2.9654 no . 2_676
H16 C81 3.1036 no . 2_676
H16 H58A 3.2261 no . 2_677
H16 H65A 3.5523 no . 2_677
H16 H67A 3.0924 no . 2_677
H16 H68B 3.0519 no . 2_676
H16 H70A 3.4978 no . 2_676
H16 H81 2.5506 no . 2_676
H19 C55 3.5550 no . 2_677
H19 H53B 3.5337 no . 2_677
H19 H54B 3.2500 no . 2_677
H19 H55A 2.8317 no . 2_677
H19 H56B 3.4692 no . 2_677
H21A C45 3.5984 no . 1_655
H21A C57 3.5734 no . 2_677
H21A H38A 3.3681 no . 1_655
H21A H45B 2.7584 no . 1_655
H21A H47A 3.0725 no . 1_655
H21A H57A 2.6090 no . 2_677
H21A H59C 3.1134 no . 2_677
H21B C47 3.2728 no . 1_655
H21B H38A 3.3088 no . 1_655
H21B H45B 3.4150 no . 1_655
H21B H47A 2.3590 no . 1_655
H21B H47B 3.3947 no . 1_655
H21B H49A 3.3549 no . 1_655
H21B H55A 2.7951 no . 2_677
H21B H57A 2.8138 no . 2_677
H23 H2 2.7669 no . 2_676
H23 H31 3.0296 no . 2_676
H23 H36A 2.8014 no . 1_655
H23 H36B 3.5723 no . 1_655
H23 H38B 3.5495 no . 1_655
H23 H68A 3.0082 no . 2_676
H23 H68B 3.5469 no . 2_676
H23 H70B 3.4995 no . 2_676
H26 N3 2.7690 no . .
H26 C86 3.4609 no . .
H26 C90 3.1556 no . .
H26 H40A 3.1723 no . 1_655
H26 H72A 3.0537 no . 2_676
H26 H90 3.2196 no . .
H28A C76 3.5705 no . 2_666
H28A C77 3.1853 no . 2_666
H28A C79 3.2643 no . .
H28A C80 2.8623 no . .
H28A H1 3.4132 no . 2_676
H28A H76 3.1887 no . 2_666
H28A H77 2.4464 no . 2_666
H28A H79 3.2647 no . .
H28A H80 2.5299 no . .
H28B N3 2.8658 no . .
H28B C76 3.4941 no . 2_666
H28B C79 3.0393 no . .
H28B C80 3.3371 no . .
H28B C86 3.5057 no . .
H28B H76 2.7629 no . 2_666
H28B H77 3.2582 no . 2_666
H28B H79 2.6991 no . .
H28B H80 3.2147 no . .
H28B H86 3.2975 no . .
H31 O5 3.1822 no . 2_676
H31 H5 3.1092 no . 2_676
H31 H23 3.0296 no . 2_676
H31 H69B 3.3052 no . 2_676
H31 H85 3.3770 no . .
H34 N3 2.6780 no . .
H34 C83 3.4851 no . 2_566
H34 C90 2.9244 no . .
H34 H71B 3.5873 no . 2_676
H34 H73A 3.1534 no . 2_676
H34 H79 3.2977 no . .
H34 H83 2.7662 no . 2_566
H34 H90 2.4536 no . .
H35A C4 3.1730 no . 2_576
H35A C5 3.2891 no . 2_576
H35A C7 3.3326 no . 2_576
H35A C85 3.1378 no . .
H35A H5A 3.3212 no . 2_576
H35A H7A 3.0072 no . 2_576
H35A H7B 3.2433 no . 2_576
H35A H85 2.4113 no . .
H35B C3 3.4704 no . 2_576
H35B C4 3.3378 no . 2_576
H35B C7 3.4743 no . 2_576
H35B C84 3.5792 no . .
H35B C85 3.5227 no . .
H35B H7A 3.5432 no . 2_576
H35B H7B 2.9842 no . 2_576
H35B H84 3.1356 no . .
H35B H85 3.0042 no . .
H36A O1 3.1610 no . 2_576
H36A O7 3.3931 no . 1_455
H36A C2 3.2730 no . 2_576
H36A C3 3.4844 no . 2_576
H36A C23 3.0955 no . 1_455
H36A C24 3.4329 no . 1_455
H36A H1 2.8978 no . 2_576
H36A H2 2.7717 no . 2_576
H36A H23 2.8014 no . 1_455
H36B H23 3.5723 no . 1_455
H36B H73B 2.9249 no . 2_676
H36B H75C 3.4408 no . 2_676
H37A C75 3.1279 no . 2_676
H37A H73A 3.2486 no . 2_676
H37A H73B 3.2665 no . 2_676
H37A H75A 2.7512 no . 2_676
H37A H75C 2.6550 no . 2_676
H37A H82 2.9523 no . 2_566
H37B C76 3.4244 no . 2_566
H37B C77 2.9199 no . 2_566
H37B C78 2.9942 no . 2_566
H37B C79 3.5437 no . 2_566
H37B H77 3.0819 no . 2_566
H37B H78 3.2069 no . 2_566
H37B H82 2.9456 no . 2_566
H38A C21 3.5052 no . 1_455
H38A C22 3.1963 no . 1_455
H38A C23 3.4891 no . 1_455
H38A C27 3.5679 no . 1_455
H38A H21A 3.3681 no . 1_455
H38A H21B 3.3088 no . 1_455
H38A H75C 3.2779 no . 2_676
H38B C22 3.1674 no . 1_455
H38B C23 3.0864 no . 1_455
H38B C24 3.1240 no . 1_455
H38B C25 3.2574 no . 1_455
H38B C26 3.2974 no . 1_455
H38B C27 3.2475 no . 1_455
H38B C76 3.3166 no . 2_566
H38B C77 3.2680 no . 2_566
H38B H23 3.5495 no . 1_455
H38B H76 3.1281 no . 2_566
H38B H77 3.0543 no . 2_566
H39A O3 3.5338 no . 1_445
H39A N1 3.0600 no . 2_566
H39A C76 2.9900 no . 2_566
H39A H3 3.3007 no . 1_445
H39A H67B 3.2767 no . 2_567
H39A H76 3.0338 no . 2_566
H39A H81 3.3715 no . 2_566
H39A H82 3.2790 no . 2_566
H39B C67 3.4342 no . 2_567
H39B C75 3.4012 no . 2_676
H39B H67B 2.6539 no . 2_567
H39B H67C 3.3753 no . 2_567
H39B H75A 3.1898 no . 2_676
H39B H75C 2.8968 no . 2_676
H40A O8 3.4115 no . 1_455
H40A C26 3.2446 no . 1_455
H40A C27 3.3283 no . 1_455
H40A C60 3.4134 no . 1_455
H40A H26 3.1723 no . 1_455
H40A H60A 2.6335 no . 1_455
H40A H76 3.0555 no . 2_566
H40A H86 3.5317 no . 1_455
H40B O8 3.0677 no . 1_455
H40B C27 3.3748 no . 1_455
H40B C60 3.3929 no . 1_455
H40B H60A 2.9257 no . 1_455
H40B H61B 3.3460 no . 1_455
H41A O3 2.8314 no . 1_445
H41A C10 3.3290 no . 1_445
H41A C11 3.5135 no . 1_445
H41A C14 3.3159 no . 1_445
H41A H3 3.1257 no . 1_445
H41A H14A 2.5416 no . 1_445
H41A H14B 3.5846 no . 1_445
H41A H65B 3.3003 no . 2_567
H41A H67B 3.1722 no . 2_567
H41A H87 3.5271 no . 1_455
H41B C65 3.4451 no . 2_567
H41B C66 3.5450 no . 2_567
H41B C67 3.3974 no . 2_567
H41B H14A 3.2453 no . 1_445
H41B H65B 2.6059 no . 2_567
H41B H66A 3.2963 no . 2_567
H41B H67B 2.5655 no . 2_567
H42A C60 3.5054 no . 1_455
H42A C61 3.1808 no . 1_455
H42A C62 3.4743 no . 1_455
H42A H60A 2.9940 no . 1_455
H42A H61B 2.4830 no . 1_455
H42A H62A 3.0036 no . 1_455
H42A H63B 3.4079 no . 1_455
H42B C60 3.2748 no . 1_455
H42B C61 3.4340 no . 1_455
H42B C62 3.4026 no . 1_455
H42B C86 3.4597 no . 1_455
H42B C87 2.9006 no . 1_455
H42B C88 3.1718 no . 1_455
H42B H60A 2.4402 no . 1_455
H42B H61B 3.1607 no . 1_455
H42B H62A 2.6105 no . 1_455
H42B H87 2.8862 no . 1_455
H42B H88 3.3263 no . 1_455
H43A C43 3.3334 no . 2_467
H43A C50 3.4610 no . 2_467
H43A C51 3.1130 no . 2_467
H43A H43A 2.9858 no . 2_467
H43A H43B 2.8163 no . 2_467
H43A H50B 2.8510 no . 2_467
H43A H51A 2.9579 no . 2_467
H43A H51B 2.6094 no . 2_467
H43A H62A 3.2207 no . 1_455
H43A H63B 3.4051 no . 1_455
H43A H88 3.5494 no . 1_455
H43B C43 3.5622 no . 2_467
H43B C63 3.4833 no . 2_567
H43B C65 3.4608 no . 2_567
H43B H14A 3.3960 no . 1_445
H43B H14B 3.1632 no . 1_445
H43B H43A 2.8163 no . 2_467
H43B H43B 3.4741 no . 2_467
H43B H50B 3.3081 no . 2_467
H43B H63B 2.6297 no . 2_567
H43B H64B 3.4459 no . 2_567
H43B H65B 2.5910 no . 2_567
H43C C11 3.1863 no . 1_445
H43C C12 3.5871 no . 1_445
H43C C14 2.9969 no . 1_445
H43C C51 3.5422 no . 2_467
H43C H14A 2.8843 no . 1_445
H43C H14B 2.5467 no . 1_445
H43C H50B 3.0128 no . 2_467
H43C H51B 2.8137 no . 2_467
H43C H63B 3.4687 no . 2_567
H43C H65B 3.4118 no . 2_567
H43C H87 2.9858 no . 1_455
H44A C50 3.3780 no . 2_577
H44A C51 3.5373 no . 2_577
H44A C59 3.4545 no . 2_577
H44A H48A 3.5651 no . 2_577
H44A H50A 2.5131 no . 2_577
H44A H51B 3.4072 no . 2_577
H44A H51C 3.2545 no . 2_577
H44A H57B 3.1417 no . 2_577
H44A H59B 2.6293 no . 2_577
H44A H59C 3.5153 no . 2_577
H44B C72 3.2843 no . 2_676
H44B C73 3.1995 no . 2_676
H44B C74 3.3004 no . 2_676
H44B H50A 3.5275 no . 2_577
H44B H71A 3.5878 no . 2_676
H44B H72B 2.6093 no . 2_676
H44B H73B 2.7501 no . 2_676
H44B H74B 2.5890 no . 2_676
H45A C73 3.2902 no . 2_676
H45A C74 3.4246 no . 2_676
H45A C75 3.4323 no . 2_676
H45A H73B 2.4512 no . 2_676
H45A H74B 3.1412 no . 2_676
H45A H75C 2.6605 no . 2_676
H45B C21 3.5313 no . 1_455
H45B C57 3.0865 no . 2_577
H45B C59 3.1882 no . 2_577
H45B H21A 2.7584 no . 1_455
H45B H21B 3.4150 no . 1_455
H45B H57A 2.4803 no . 2_577
H45B H57B 2.8758 no . 2_577
H45B H59B 2.9974 no . 2_577
H45B H59C 2.6465 no . 2_577
H46A C74 3.2521 no . 2_676
H46A C75 3.2200 no . 2_676
H46A H48A 3.5953 no . 2_577
H46A H74B 2.5286 no . 2_676
H46A H75B 3.1963 no . 2_676
H46A H75C 2.7779 no . 2_676
H46B C48 3.4443 no . 2_577
H46B C57 3.3941 no . 2_577
H46B H48A 2.5091 no . 2_577
H46B H50A 3.5395 no . 2_577
H46B H55B 3.3413 no . 2_577
H46B H57A 3.2402 no . 2_577
H46B H57B 2.6591 no . 2_577
H47A C21 3.1469 no . 1_455
H47A C55 3.4026 no . 2_577
H47A C57 3.5548 no . 2_577
H47A H21A 3.0725 no . 1_455
H47A H21B 2.3590 no . 1_455
H47A H55A 2.7205 no . 2_577
H47A H55B 3.2405 no . 2_577
H47A H57A 2.8684 no . 2_577
H47A H57B 3.4406 no . 2_577
H47B C75 3.3444 no . 2_676
H47B H21B 3.3947 no . 1_455
H47B H75B 3.4075 no . 2_676
H47B H75C 2.4874 no . 2_676
H48A C46 3.4400 no . 2_577
H48A C55 3.5010 no . 2_577
H48A H44A 3.5651 no . 2_577
H48A H46A 3.5953 no . 2_577
H48A H46B 2.5091 no . 2_577
H48A H48A 3.5123 no . 2_577
H48A H53A 3.5838 no . 2_577
H48A H55A 3.2844 no . 2_577
H48A H55B 2.8016 no . 2_577
H48B H75B 3.5499 no . 2_676
H49A C61 3.5438 no . 1_455
H49A H21B 3.3549 no . 1_455
H49A H53A 3.5844 no . 2_577
H49A H53B 2.9895 no . 2_577
H49A H55A 3.0663 no . 2_577
H49A H61B 2.6611 no . 1_455
H49B H61B 3.4012 no . 1_455
H50A C44 3.4185 no . 2_577
H50A C53 3.4095 no . 2_577
H50A H12 2.9643 no . 2_577
H50A H44A 2.5131 no . 2_577
H50A H44B 3.5275 no . 2_577
H50A H46B 3.5395 no . 2_577
H50A H53A 2.7661 no . 2_577
H50A H53B 3.1286 no . 2_577
H50B C43 3.2330 no . 2_467
H50B H14B 3.5997 no . 2_577
H50B H43A 2.8510 no . 2_467
H50B H43B 3.3081 no . 2_467
H50B H43C 3.0128 no . 2_467
H50B H53B 3.5860 no . 2_577
H50B H61B 3.0412 no . 1_455
H50B H63B 3.2019 no . 1_455
H51A H43A 2.9579 no . 2_467
H51A H64B 2.7616 no . 2_567
H51A H66A 3.1069 no . 2_567
H51A H88 3.4199 no . 2_567
H51B C43 3.1541 no . 2_467
H51B C88 3.3095 no . 2_567
H51B H43A 2.6094 no . 2_467
H51B H43C 2.8137 no . 2_467
H51B H44A 3.4072 no . 2_577
H51B H64B 3.5106 no . 2_567
H51B H87 3.3425 no . 2_567
H51B H88 2.4770 no . 2_567
H51C H44A 3.2545 no . 2_577
H51C H88 3.3434 no . 2_567
H52A C52 3.3606 no . 2_677
H52A C53 3.2135 no . 2_677
H52A C54 3.1475 no . 2_677
H52A H52A 2.6723 no . 2_677
H52A H53B 2.8150 no . 2_677
H52A H54B 2.4085 no . 2_677
H52A H55A 3.5336 no . 2_677
H52B C72 3.2289 no . 2_676
H52B C74 3.4291 no . 2_676
H52B H72A 3.1311 no . 2_676
H52B H72B 2.5044 no . 2_676
H52B H74A 3.2206 no . 2_676
H52B H74B 2.8509 no . 2_676
H53A H48A 3.5838 no . 2_577
H53A H49A 3.5844 no . 2_577
H53A H50A 2.7661 no . 2_577
H53A H74B 3.0979 no . 2_676
H53B H19 3.5337 no . 2_677
H53B H49A 2.9895 no . 2_577
H53B H50A 3.1286 no . 2_577
H53B H50B 3.5860 no . 2_577
H53B H52A 2.8150 no . 2_677
H53B H54B 3.5640 no . 2_677
H53B H61A 3.1122 no . 2_677
H53B H61B 3.3072 no . 2_677
H54A C74 3.2414 no . 2_676
H54A H74A 3.1399 no . 2_676
H54A H74B 2.5181 no . 2_676
H54A H75B 3.4911 no . 2_676
H54B O6 3.2320 no . 2_677
H54B C19 3.4694 no . 2_677
H54B C20 3.4398 no . 2_677
H54B C52 3.1677 no . 2_677
H54B H19 3.2500 no . 2_677
H54B H52A 2.4085 no . 2_677
H54B H53B 3.5640 no . 2_677
H55A C18 3.4022 no . 2_677
H55A C19 3.1197 no . 2_677
H55A C21 3.4776 no . 2_677
H55A C47 3.5261 no . 2_577
H55A H19 2.8317 no . 2_677
H55A H21B 2.7951 no . 2_677
H55A H47A 2.7205 no . 2_577
H55A H48A 3.2844 no . 2_577
H55A H49A 3.0663 no . 2_577
H55A H52A 3.5336 no . 2_677
H55B C48 3.5578 no . 2_577
H55B H46B 3.3413 no . 2_577
H55B H47A 3.2405 no . 2_577
H55B H48A 2.8016 no . 2_577
H56B C15 3.4174 no . 2_677
H56B C16 3.5606 no . 2_677
H56B C17 3.5312 no . 2_677
H56B C18 3.3084 no . 2_677
H56B C19 3.1052 no . 2_677
H56B C20 3.1754 no . 2_677
H56B H19 3.4692 no . 2_677
H57A O5 3.4856 no . 2_677
H57A C17 3.2646 no . 2_677
H57A C18 2.9414 no . 2_677
H57A C21 2.9325 no . 2_677
H57A C45 3.3274 no . 2_577
H57A C46 3.5452 no . 2_577
H57A H21A 2.6090 no . 2_677
H57A H21B 2.8138 no . 2_677
H57A H45B 2.4803 no . 2_577
H57A H46B 3.2402 no . 2_577
H57A H47A 2.8684 no . 2_577
H57B C45 3.4065 no . 2_577
H57B C46 3.3505 no . 2_577
H57B H44A 3.1417 no . 2_577
H57B H45B 2.8758 no . 2_577
H57B H46B 2.6591 no . 2_577
H57B H47A 3.4406 no . 2_577
H58A O5 3.1409 no . 2_677
H58A C16 3.1268 no . 2_677
H58A C17 2.9845 no . 2_677
H58A H5 3.0354 no . 2_677
H58A H16 3.2261 no . 2_677
H58B H88 3.0416 no . 2_567
H59A N2 3.1744 no . 1_556
H59A C85 3.1041 no . 1_556
H59A C87 3.2896 no . 2_567
H59A C88 2.8122 no . 2_567
H59A C89 3.2897 no . 2_567
H59A H5 3.3016 no . 2_677
H59A H7A 3.2207 no . 2_577
H59A H85 2.9261 no . 1_556
H59A H87 3.5097 no . 2_567
H59A H88 2.7197 no . 2_567
H59A H89 3.5103 no . 2_567
H59B O4 2.8529 no . 2_577
H59B C13 3.3253 no . 2_577
H59B C44 3.0863 no . 2_577
H59B C45 3.5344 no . 2_577
H59B C87 3.5528 no . 2_567
H59B C88 3.2725 no . 2_567
H59B H7A 3.2756 no . 2_577
H59B H44A 2.6293 no . 2_577
H59B H45B 2.9974 no . 2_577
H59B H87 3.3566 no . 2_567
H59B H88 2.8360 no . 2_567
H59C O4 3.1616 no . 2_577
H59C O5 2.7923 no . 2_677
H59C C17 3.5088 no . 2_677
H59C C44 3.5949 no . 2_577
H59C C45 3.4833 no . 2_577
H59C H5 2.8529 no . 2_677
H59C H7A 2.8785 no . 2_577
H59C H21A 3.1134 no . 2_677
H59C H44A 3.5153 no . 2_577
H59C H45B 2.6465 no . 2_577
H59C H85 3.1102 no . 1_556
H60A N3 3.4711 no . .
H60A C40 3.1747 no . 1_655
H60A C42 3.1128 no . 1_655
H60A C89 3.5500 no . .
H60A C90 3.4231 no . .
H60A H40A 2.6335 no . 1_655
H60A H40B 2.9257 no . 1_655
H60A H42A 2.9940 no . 1_655
H60A H42B 2.4402 no . 1_655
H60B C72 3.3222 no . 2_676
H60B C74 3.2385 no . 2_676
H60B C90 3.3394 no . .
H60B H72A 2.4786 no . 2_676
H60B H74A 2.3265 no . 2_676
H60B H90 3.3004 no . .
H61A H53B 3.1122 no . 2_677
H61A H74A 3.4186 no . 2_676
H61B C42 3.2626 no . 1_655
H61B C49 3.3663 no . 1_655
H61B H40B 3.3460 no . 1_655
H61B H42A 2.4830 no . 1_655
H61B H42B 3.1607 no . 1_655
H61B H49A 2.6611 no . 1_655
H61B H49B 3.4012 no . 1_655
H61B H50B 3.0412 no . 1_655
H61B H53B 3.3072 no . 2_677
H62A C42 3.2026 no . 1_655
H62A C88 2.9987 no . .
H62A C89 3.0437 no . .
H62A H42A 3.0036 no . 1_655
H62A H42B 2.6105 no . 1_655
H62A H43A 3.2207 no . 1_655
H62A H88 2.9490 no . .
H62A H89 3.0342 no . .
H62B C74 3.3462 no . 2_676
H62B C89 3.3021 no . .
H62B H74A 2.5095 no . 2_676
H62B H74B 3.5219 no . 2_676
H62B H75B 3.3400 no . 2_676
H62B H89 2.9322 no . .
H63A O6 3.4374 no . 2_677
H63A H14B 3.2903 no . 2_677
H63B C43 3.4151 no . 2_567
H63B H14B 3.0024 no . 2_677
H63B H42A 3.4079 no . 1_655
H63B H43A 3.4051 no . 1_655
H63B H43B 2.6297 no . 2_567
H63B H43C 3.4687 no . 2_567
H63B H50B 3.2019 no . 1_655
H64A H66B 3.4329 no . 2_567
H64B C51 3.5154 no . 2_567
H64B H43B 3.4459 no . 2_567
H64B H51A 2.7616 no . 2_567
H64B H51B 3.5106 no . 2_567
H64B H88 3.3288 no . .
H65A C14 3.2924 no . 2_677
H65A C15 3.2217 no . 2_677
H65A C16 3.4778 no . 2_677
H65A H14A 2.9218 no . 2_677
H65A H14B 3.2107 no . 2_677
H65A H16 3.5523 no . 2_677
H65B C14 3.1768 no . 2_677
H65B C41 3.3310 no . 2_567
H65B C43 3.3451 no . 2_567
H65B H14A 2.5759 no . 2_677
H65B H14B 2.9654 no . 2_677
H65B H41A 3.3003 no . 2_567
H65B H41B 2.6059 no . 2_567
H65B H43B 2.5910 no . 2_567
H65B H43C 3.4118 no . 2_567
H66A H41B 3.2963 no . 2_567
H66A H51A 3.1069 no . 2_567
H66A H75B 3.3722 no . 1_446
H66B H64A 3.4329 no . 2_567
H66B H66B 3.4456 no . 2_567
H67A N2 3.3910 no . 1_556
H67A C16 3.5800 no . 2_677
H67A C81 3.1491 no . 1_556
H67A H14A 3.5854 no . 2_677
H67A H16 3.0924 no . 2_677
H67A H81 2.8478 no . 1_556
H67A H89 3.3844 no . 2_567
H67B C39 3.3473 no . 2_567
H67B C41 3.2664 no . 2_567
H67B C81 3.5315 no . 1_556
H67B H14A 3.2149 no . 2_677
H67B H39A 3.2767 no . 2_567
H67B H39B 2.6539 no . 2_567
H67B H41A 3.1722 no . 2_567
H67B H41B 2.5655 no . 2_567
H67B H75A 3.5681 no . 1_446
H67B H81 2.9478 no . 1_556
H67C C75 3.1211 no . 1_446
H67C C89 3.3430 no . 2_567
H67C H39B 3.3753 no . 2_567
H67C H75A 2.6296 no . 1_446
H67C H75B 2.7611 no . 1_446
H67C H81 3.5000 no . 1_556
H67C H89 2.5247 no . 2_567
H68A O7 3.0601 no . 2_676
H68A C23 3.1576 no . 2_676
H68A C24 3.1564 no . 2_676
H68A H7 3.0220 no . 2_676
H68A H23 3.0082 no . 2_676
H68A H68A 3.4630 no . 2_676
H68A H69B 3.1515 no . 2_676
H68B O5 2.7870 no . 2_676
H68B C16 3.1436 no . 2_676
H68B C17 2.9901 no . 2_676
H68B H5 2.7722 no . 2_676
H68B H16 3.0519 no . 2_676
H68B H23 3.5469 no . 2_676
H69A O1 3.1139 no . 2_676
H69A C3 3.2883 no . 2_676
H69A C8 3.5067 no . 2_676
H69A C9 3.0402 no . 2_676
H69A C10 3.2776 no . 2_676
H69A H1 2.9438 no . 2_676
H69A H9 3.1109 no . 2_676
H69B C2 3.2482 no . 2_676
H69B C3 3.4430 no . 2_676
H69B C30 3.4472 no . 2_676
H69B C31 3.2936 no . 2_676
H69B H1 3.2277 no . 2_676
H69B H2 3.1673 no . 2_676
H69B H31 3.3052 no . 2_676
H69B H68A 3.1515 no . 2_676
H70A C10 3.5990 no . 2_676
H70A C11 3.3915 no . 2_676
H70A C12 3.5803 no . 2_676
H70A C15 3.0512 no . 2_676
H70A C16 3.0370 no . 2_676
H70A C17 3.1650 no . 2_676
H70A C18 3.3039 no . 2_676
H70A C19 3.2988 no . 2_676
H70A C20 3.1788 no . 2_676
H70A H16 3.4978 no . 2_676
H70B C18 3.5682 no . 2_676
H70B C22 3.1075 no . 2_676
H70B C23 3.0300 no . 2_676
H70B C24 3.0758 no . 2_676
H70B C25 3.1761 no . 2_676
H70B C26 3.2344 no . 2_676
H70B C27 3.2109 no . 2_676
H70B H23 3.4995 no . 2_676
H71A O4 3.2652 no . 2_676
H71A C1 3.5838 no . 2_676
H71A C2 3.5694 no . 2_676
H71A C3 3.3153 no . 2_676
H71A C4 3.0578 no . 2_676
H71A C5 3.0701 no . 2_676
H71A C6 3.3245 no . 2_676
H71A C8 3.2033 no . 2_676
H71A C12 3.5260 no . 2_676
H71A C13 3.0357 no . 2_676
H71A H5A 3.4544 no . 2_676
H71A H44B 3.5878 no . 2_676
H71B O10 3.5546 no . 2_676
H71B C1 3.3521 no . 2_676
H71B C6 3.4557 no . 2_676
H71B C29 3.4146 no . 2_676
H71B C30 3.5259 no . 2_676
H71B C31 3.3756 no . 2_676
H71B C32 3.0892 no . 2_676
H71B C33 2.9448 no . 2_676
H71B C34 3.1286 no . 2_676
H71B H10 3.5002 no . 2_676
H71B H34 3.5873 no . 2_676
H72A O8 3.2547 no . 2_676
H72A C26 3.1011 no . 2_676
H72A C27 3.1336 no . 2_676
H72A C60 3.2529 no . 2_676
H72A H26 3.0537 no . 2_676
H72A H52B 3.1311 no . 2_676
H72A H60B 2.4786 no . 2_676
H72B O6 3.3177 no . 2_676
H72B C12 3.3467 no . 2_676
H72B C13 3.5704 no . 2_676
H72B C20 3.4006 no . 2_676
H72B C44 3.4685 no . 2_676
H72B C52 3.2629 no . 2_676
H72B H12 3.1672 no . 2_676
H72B H44B 2.6093 no . 2_676
H72B H52B 2.5044 no . 2_676
H73A O2 3.5234 no . 2_676
H73A O10 2.7929 no . 2_676
H73A C33 3.1636 no . 2_676
H73A C34 3.3271 no . 2_676
H73A H10 2.8268 no . 2_676
H73A H34 3.1534 no . 2_676
H73A H37A 3.2486 no . 2_676
H73A H90 2.9597 no . 2_676
H73B O2 3.2877 no . 2_676
H73B O4 3.3126 no . 2_676
H73B C5 3.4655 no . 2_676
H73B C6 3.4838 no . 2_676
H73B C36 3.4561 no . 2_676
H73B C44 3.1969 no . 2_676
H73B C45 3.1920 no . 2_676
H73B H5A 3.2864 no . 2_676
H73B H10 3.5161 no . 2_676
H73B H36B 2.9249 no . 2_676
H73B H37A 3.2665 no . 2_676
H73B H44B 2.7501 no . 2_676
H73B H45A 2.4512 no . 2_676
H74A C60 3.2195 no . 2_676
H74A C61 3.5223 no . 2_676
H74A C62 3.3571 no . 2_676
H74A H52B 3.2206 no . 2_676
H74A H54A 3.1399 no . 2_676
H74A H60B 2.3265 no . 2_676
H74A H61A 3.4186 no . 2_676
H74A H62B 2.5095 no . 2_676
H74A H89 3.3577 no . 2_676
H74A H90 3.0963 no . 2_676
H74B C44 3.3877 no . 2_676
H74B C45 3.4370 no . 2_676
H74B C46 3.3452 no . 2_676
H74B C52 3.5784 no . 2_676
H74B C53 3.4720 no . 2_676
H74B C54 3.3360 no . 2_676
H74B H44B 2.5890 no . 2_676
H74B H45A 3.1412 no . 2_676
H74B H46A 2.5286 no . 2_676
H74B H52B 2.8509 no . 2_676
H74B H53A 3.0979 no . 2_676
H74B H54A 2.5181 no . 2_676
H74B H62B 3.5219 no . 2_676
H75A C67 3.4987 no . 1_664
H75A C90 3.5552 no . 2_676
H75A H37A 2.7512 no . 2_676
H75A H39B 3.1898 no . 2_676
H75A H67B 3.5681 no . 1_664
H75A H67C 2.6296 no . 1_664
H75A H89 3.0088 no . 2_676
H75A H90 2.8450 no . 2_676
H75B C67 3.5432 no . 1_664
H75B H46A 3.1963 no . 2_676
H75B H47B 3.4075 no . 2_676
H75B H48B 3.5499 no . 2_676
H75B H54A 3.4911 no . 2_676
H75B H62B 3.3400 no . 2_676
H75B H66A 3.3722 no . 1_664
H75B H67C 2.7611 no . 1_664
H75B H89 3.3376 no . 2_676
H75C C37 3.4056 no . 2_676
H75C C38 3.5935 no . 2_676
H75C C45 3.3482 no . 2_676
H75C C46 3.2078 no . 2_676
H75C C47 3.2201 no . 2_676
H75C H36B 3.4408 no . 2_676
H75C H37A 2.6550 no . 2_676
H75C H38A 3.2779 no . 2_676
H75C H39B 2.8968 no . 2_676
H75C H45A 2.6605 no . 2_676
H75C H46A 2.7779 no . 2_676
H75C H47B 2.4874 no . 2_676
H76 C25 3.5984 no . 2_666
H76 C28 3.3169 no . 2_666
H76 C86 3.5710 no . 2_666
H76 H3 3.1178 no . 2_676
H76 H28A 3.1887 no . 2_666
H76 H28B 2.7629 no . 2_666
H76 H38B 3.1281 no . 2_566
H76 H39A 3.0338 no . 2_566
H76 H40A 3.0555 no . 2_566
H76 H86 2.8157 no . 2_666
H77 O1 2.8708 no . 1_545
H77 O7 3.1092 no . 2_666
H77 C24 3.3545 no . 2_666
H77 C25 3.3347 no . 2_666
H77 C28 3.1329 no . 2_666
H77 H1 2.5675 no . 1_545
H77 H7 3.3344 no . 2_666
H77 H28A 2.4464 no . 2_666
H77 H28B 3.2582 no . 2_666
H77 H37B 3.0819 no . 2_566
H77 H38B 3.0543 no . 2_566
H78 O1 2.7660 no . 1_545
H78 H1 3.1467 no . 1_545
H78 H7B 2.8197 no . 1_545
H78 H9 2.9195 no . 1_545
H78 H37B 3.2069 no . 2_566
H78 H84 3.3765 no . 2_566
H78 H86 3.3778 no . .
H79 C28 3.2702 no . .
H79 C29 3.4022 no . .
H79 C34 3.4604 no . .
H79 C82 3.5541 no . .
H79 H28A 3.2647 no . .
H79 H28B 2.6991 no . .
H79 H34 3.2977 no . .
H79 H82 3.3771 no . .
H79 H84 3.0419 no . 2_566
H80 O3 3.3046 no . 2_676
H80 O9 3.2177 no . .
H80 C28 3.1026 no . .
H80 C29 3.1186 no . .
H80 C30 3.2315 no . .
H80 C81 3.1307 no . .
H80 C82 3.3511 no . .
H80 H3 2.7623 no . 2_676
H80 H28A 2.5299 no . .
H80 H28B 3.2147 no . .
H80 H81 2.9715 no . .
H80 H82 3.3831 no . .
H81 O3 3.1055 no . 2_676
H81 C16 3.4821 no . 2_676
H81 C67 3.2632 no . 1_554
H81 C80 3.3489 no . .
H81 H3 3.2191 no . 2_676
H81 H5 3.1899 no . 2_676
H81 H16 2.5506 no . 2_676
H81 H39A 3.3715 no . 2_566
H81 H67A 2.8478 no . 1_554
H81 H67B 2.9478 no . 1_554
H81 H67C 3.5000 no . 1_554
H81 H80 2.9715 no . .
H82 O10 3.0799 no . 2_566
H82 C37 3.4034 no . 2_566
H82 C79 3.3108 no . .
H82 C80 3.3209 no . .
H82 H10 3.3334 no . 2_566
H82 H37A 2.9523 no . 2_566
H82 H37B 2.9456 no . 2_566
H82 H39A 3.2790 no . 2_566
H82 H79 3.3771 no . .
H82 H80 3.3831 no . .
H83 O10 2.5740 no . 2_566
H83 C33 3.1469 no . 2_566
H83 C34 3.1766 no . 2_566
H83 C90 3.5817 no . 2_566
H83 H10 3.2898 no . 2_566
H83 H34 2.7662 no . 2_566
H83 H83 3.4402 no . 2_566
H83 H90 3.1916 no . 2_566
H84 N3 3.3749 no . 2_566
H84 H7B 3.2373 no . 2_576
H84 H35B 3.1356 no . .
H84 H78 3.3765 no . 2_566
H84 H79 3.0419 no . 2_566
H85 O5 3.1640 no . 2_676
H85 C7 3.3275 no . 2_576
H85 C31 3.5148 no . .
H85 C32 3.2838 no . .
H85 C35 3.0066 no . .
H85 C59 3.4735 no . 1_554
H85 H5 2.6352 no . 2_676
H85 H7A 2.6790 no . 2_576
H85 H7B 3.0774 no . 2_576
H85 H31 3.3770 no . .
H85 H35A 2.4113 no . .
H85 H35B 3.0042 no . .
H85 H59A 2.9261 no . 1_554
H85 H59C 3.1102 no . 1_554
H86 C9 3.0636 no . 1_545
H86 C10 3.5855 no . 1_545
H86 C76 3.5878 no . 2_666
H86 H3 3.4906 no . 1_545
H86 H7B 3.4676 no . 1_545
H86 H9 2.7925 no . 1_545
H86 H28B 3.2975 no . .
H86 H40A 3.5317 no . 1_655
H86 H76 2.8157 no . 2_666
H86 H78 3.3778 no . .
H87 C8 3.0429 no . 1_545
H87 C9 2.9807 no . 1_545
H87 C10 3.1188 no . 1_545
H87 C11 3.2811 no . 1_545
H87 C12 3.3139 no . 1_545
H87 C13 3.2275 no . 1_545
H87 C42 3.5590 no . 1_655
H87 H9 3.4139 no . 1_545
H87 H41A 3.5271 no . 1_655
H87 H42B 2.8862 no . 1_655
H87 H43C 2.9858 no . 1_655
H87 H51B 3.3425 no . 2_567
H87 H59A 3.5097 no . 2_567
H87 H59B 3.3566 no . 2_567
H88 C51 3.2255 no . 2_567
H88 C58 3.5939 no . 2_567
H88 C59 3.1315 no . 2_567
H88 H42B 3.3263 no . 1_655
H88 H43A 3.5494 no . 1_655
H88 H51A 3.4199 no . 2_567
H88 H51B 2.4770 no . 2_567
H88 H51C 3.3434 no . 2_567
H88 H58B 3.0416 no . 2_567
H88 H59A 2.7197 no . 2_567
H88 H59B 2.8360 no . 2_567
H88 H62A 2.9490 no . .
H88 H64B 3.3288 no . .
H89 C62 3.4593 no . .
H89 C67 3.3320 no . 2_567
H89 C75 3.5368 no . 2_676
H89 H59A 3.5103 no . 2_567
H89 H62A 3.0342 no . .
H89 H62B 2.9322 no . .
H89 H67A 3.3844 no . 2_567
H89 H67C 2.5247 no . 2_567
H89 H74A 3.3577 no . 2_676
H89 H75A 3.0088 no . 2_676
H89 H75B 3.3376 no . 2_676
H90 O10 3.5393 no . .
H90 C34 3.3337 no . .
H90 C74 3.5599 no . 2_676
H90 C75 3.5786 no . 2_676
H90 C83 3.2862 no . 2_566
H90 H26 3.2196 no . .
H90 H34 2.4536 no . .
H90 H60B 3.3004 no . .
H90 H73A 2.9597 no . 2_676
H90 H74A 3.0963 no . 2_676
H90 H75A 2.8450 no . 2_676
H90 H83 3.1916 no . 2_566

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O7 . . 2_676 2.7844(18) 0.840 1.954 169.4 no
O3 H3 N1 . . 2_676 2.785(2) 0.840 1.983 159.4 no
O5 H5 N2 . . 2_676 2.7969(19) 0.840 1.966 169.7 no
O7 H7 O9 . . . 2.6765(16) 0.840 1.838 176.1 no
O10 H10 O2 . . . 2.7717(19) 0.840 1.937 172.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl_sqd
_database_code_depnum_ccdc_archive 'CCDC 1556925'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 O11'
_chemical_formula_weight         726.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.289(3)
_cell_length_b                   23.102(6)
_cell_length_c                   20.977(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.428(8)
_cell_angle_gamma                90.00
_cell_volume                     6569(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3344
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      24.9

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2316
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            47179
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11684
_reflns_number_gt                4929
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.6(18)
_refine_ls_number_reflns         11684
_refine_ls_number_parameters     1408
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2924
_refine_ls_wR_factor_gt          0.2471
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_restrained_S_all      0.849
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
O1 O -0.1416(5) 0.2342(3) 0.4180(4) 0.097(2) Uani 1 1 d . . .
O2 O 0.2360(4) 0.2038(3) 0.5900(4) 0.089(2) Uani 1 1 d . . .
H2 H 0.2372 0.2044 0.6303 0.106 Uiso 1 1 calc R . .
O3 O -0.1228(5) 0.2368(3) 0.7574(4) 0.102(2) Uani 1 1 d . . .
O4 O 0.2423(4) 0.2096(3) 0.7203(4) 0.093(2) Uani 1 1 d . . .
H4 H 0.2762 0.2389 0.7365 0.112 Uiso 1 1 calc R . .
O5 O -0.2371(5) 0.4392(3) 0.7602(6) 0.142(4) Uani 1 1 d . . .
H5 H -0.2429 0.4753 0.7564 0.171 Uiso 1 1 calc R . .
O6 O 0.1608(5) 0.3839(3) 0.8243(5) 0.111(2) Uani 1 1 d . . .
O7 O -0.2718(5) 0.4677(3) 0.5015(5) 0.113(3) Uani 1 1 d . . .
H7 H -0.3228 0.4692 0.5133 0.136 Uiso 1 1 calc R . .
O8 O 0.0324(5) 0.5813(3) 0.6874(5) 0.120(3) Uani 1 1 d . . .
O9 O -0.2578(5) 0.4261(3) 0.3866(5) 0.103(2) Uani 1 1 d . . .
H9 H -0.2782 0.4419 0.3486 0.124 Uiso 1 1 calc R . .
O10 O 0.1396(5) 0.3750(3) 0.4456(4) 0.105(2) Uani 1 1 d . . .
O11 O 0.5289(5) 0.5396(3) 0.3306(4) 0.0857(18) Uani 1 1 d . . .
O12 O 0.1614(4) 0.5664(3) 0.3621(5) 0.115(3) Uani 1 1 d . . .
H12 H 0.1195 0.5493 0.3304 0.138 Uiso 1 1 calc R . .
O13 O 0.5315(6) 0.5442(3) 0.6761(5) 0.112(3) Uani 1 1 d . . .
O14 O 0.1591(5) 0.5638(3) 0.4880(5) 0.112(3) Uani 1 1 d . . .
H14 H 0.1179 0.5541 0.5072 0.135 Uiso 1 1 calc R . .
O15 O 0.6440(5) 0.3465(3) 0.7072(4) 0.0902(19) Uani 1 1 d . . .
H15 H 0.6560 0.3256 0.6779 0.108 Uiso 1 1 calc R . .
O16 O 0.2467(5) 0.4007(3) 0.6407(4) 0.091(2) Uani 1 1 d . . .
O17 O 0.6513(4) 0.3009(3) 0.5917(3) 0.0816(17) Uani 1 1 d . . .
H17 H 0.6977 0.3051 0.5756 0.098 Uiso 1 1 calc R . .
O18 O 0.3349(4) 0.1915(3) 0.4067(4) 0.0847(18) Uani 1 1 d . . .
O19 O 0.6214(4) 0.3275(3) 0.3506(4) 0.0855(18) Uani 1 1 d . . .
H19 H 0.6578 0.3554 0.3484 0.103 Uiso 1 1 calc R . .
O20 O 0.2333(5) 0.3963(3) 0.2506(4) 0.105(2) Uani 1 1 d . . .
O21 O 0.2344(7) 0.7228(5) 1.1301(6) 0.158(3) Uani 1 1 d DU . .
O22 O 0.6230(7) 0.7881(5) 1.2025(5) 0.138(3) Uani 1 1 d . . .
H22 H 0.6553 0.7682 1.2357 0.166 Uiso 1 1 calc R . .
O23 O 0.3160(7) 0.9398(4) 0.9067(5) 0.1384(17) Uani 1 1 d DU . .
O24 O 0.6282(10) 0.8309(8) 1.0870(7) 0.227(6) Uani 1 1 d U . .
H24 H 0.6441 0.8483 1.1241 0.273 Uiso 1 1 calc R . .
O25 O 0.2547(11) 0.7423(6) 0.7442(6) 0.186(2) Uani 1 1 d U . .
H25 H 0.2510 0.7294 0.7060 0.223 Uiso 1 1 calc R . .
O26 O 0.6076(11) 0.8077(5) 0.8530(6) 0.186(2) Uani 1 1 d DU . .
O27 O 0.1946(11) 0.5655(7) 0.8755(8) 0.221(7) Uani 1 1 d . . .
H27 H 0.1505 0.5586 0.8389 0.265 Uiso 1 1 calc R . .
O28 O 0.5545(11) 0.5913(5) 0.8382(7) 0.183(4) Uani 1 1 d U . .
O29 O 0.1764(10) 0.5447(6) 0.9891(11) 0.260(9) Uani 1 1 d . . .
H29 H 0.1312 0.5476 1.0066 0.311 Uiso 1 1 calc R . .
O30 O 0.5437(9) 0.5922(4) 1.1753(5) 0.155(4) Uani 1 1 d U . .
O31 O -0.2216(6) 0.3427(4) 0.5344(4) 0.129(3) Uani 1 1 d . . .
H31 H -0.2351 0.3362 0.4931 0.155 Uiso 1 1 calc R . .
O32 O 0.5823(8) 0.4513(7) 0.5627(7) 0.205(6) Uani 1 1 d . . .
H32 H 0.5834 0.4592 0.6020 0.308 Uiso 1 1 calc R . .
C1 C 0.0307(8) 0.2518(3) 0.4484(6) 0.082(3) Uani 1 1 d . . .
C2 C -0.0486(7) 0.2231(4) 0.4658(6) 0.081(3) Uani 1 1 d . . .
C3 C -0.0324(6) 0.1911(3) 0.5224(5) 0.068(2) Uani 1 1 d . . .
H3 H -0.0860 0.1743 0.5334 0.082 Uiso 1 1 calc R . .
C4 C 0.0602(8) 0.1834(3) 0.5623(6) 0.088(3) Uani 1 1 d . . .
C5 C 0.1403(7) 0.2099(4) 0.5487(6) 0.076(3) Uani 1 1 d . . .
C6 C 0.1234(8) 0.2414(4) 0.4892(6) 0.082(3) Uani 1 1 d . . .
H6 H 0.1779 0.2558 0.4773 0.099 Uiso 1 1 calc R . .
C7 C 0.0767(6) 0.1502(4) 0.6280(5) 0.069(2) Uani 1 1 d . . .
H7A H 0.0271 0.1189 0.6202 0.083 Uiso 1 1 calc R . .
H7B H 0.1426 0.1318 0.6405 0.083 Uiso 1 1 calc R . .
C8 C 0.0706(7) 0.1864(4) 0.6866(6) 0.085(3) Uani 1 1 d . . .
C9 C -0.0197(7) 0.1912(4) 0.6976(6) 0.079(3) Uani 1 1 d . . .
H9A H -0.0731 0.1682 0.6712 0.095 Uiso 1 1 calc R . .
C10 C -0.0357(7) 0.2278(4) 0.7454(5) 0.082(3) Uani 1 1 d . . .
C11 C 0.0461(8) 0.2587(4) 0.7868(5) 0.085(3) Uani 1 1 d . . .
C12 C 0.1359(8) 0.2518(5) 0.7785(6) 0.097(3) Uani 1 1 d . . .
H12D H 0.1917 0.2716 0.8073 0.116 Uiso 1 1 calc R . .
C13 C 0.1468(7) 0.2152(5) 0.7272(7) 0.094(3) Uani 1 1 d . . .
C14 C 0.0340(9) 0.3006(6) 0.8412(6) 0.112(4) Uani 1 1 d . . .
H14A H -0.0115 0.2828 0.8626 0.135 Uiso 1 1 calc R . .
H14B H 0.0989 0.3050 0.8763 0.135 Uiso 1 1 calc R . .
C15 C -0.0025(8) 0.3570(5) 0.8175(6) 0.098(3) Uani 1 1 d . . .
C16 C -0.0988(8) 0.3732(5) 0.8008(6) 0.098(3) Uani 1 1 d . . .
H16 H -0.1446 0.3454 0.8065 0.118 Uiso 1 1 calc R . .
C17 C -0.1328(9) 0.4235(5) 0.7779(7) 0.111(4) Uani 1 1 d . . .
C18 C -0.0729(9) 0.4675(5) 0.7674(7) 0.115(4) Uani 1 1 d . . .
C19 C 0.0301(8) 0.4522(4) 0.7853(8) 0.116(4) Uani 1 1 d . . .
H19A H 0.0757 0.4810 0.7817 0.139 Uiso 1 1 calc R . .
C20 C 0.0640(8) 0.4005(4) 0.8064(5) 0.085(3) Uani 1 1 d . . .
C21 C -0.1057(9) 0.5271(4) 0.7353(8) 0.109(4) Uani 1 1 d . . .
H21A H -0.1703 0.5374 0.7403 0.131 Uiso 1 1 calc R . .
H21B H -0.0572 0.5568 0.7589 0.131 Uiso 1 1 calc R . .
C22 C -0.1137(7) 0.5270(4) 0.6672(7) 0.083(3) Uani 1 1 d . . .
C23 C -0.1875(7) 0.4985(5) 0.6176(9) 0.104(4) Uani 1 1 d . . .
H23 H -0.2371 0.4793 0.6310 0.125 Uiso 1 1 calc R . .
C24 C -0.1947(7) 0.4957(4) 0.5491(9) 0.102(4) Uani 1 1 d . . .
C25 C -0.1199(7) 0.5208(4) 0.5275(7) 0.090(3) Uani 1 1 d . . .
C26 C -0.0465(8) 0.5484(4) 0.5704(9) 0.096(4) Uani 1 1 d . . .
H26 H 0.0022 0.5661 0.5549 0.115 Uiso 1 1 calc R . .
C27 C -0.0384(7) 0.5525(4) 0.6374(10) 0.109(5) Uani 1 1 d . . .
C28 C -0.1204(6) 0.5165(4) 0.4567(8) 0.099(4) Uani 1 1 d . . .
H28A H -0.0757 0.5466 0.4491 0.119 Uiso 1 1 calc R . .
H28B H -0.1878 0.5254 0.4268 0.119 Uiso 1 1 calc R . .
C29 C -0.0886(8) 0.4566(4) 0.4357(6) 0.096(3) Uani 1 1 d . . .
C30 C -0.1603(8) 0.4164(5) 0.4028(7) 0.103(4) Uani 1 1 d . . .
C31 C -0.1267(8) 0.3623(4) 0.3855(6) 0.098(3) Uani 1 1 d . . .
H31A H -0.1747 0.3346 0.3627 0.118 Uiso 1 1 calc R . .
C32 C -0.0286(8) 0.3480(4) 0.4001(6) 0.088(3) Uani 1 1 d . . .
C33 C 0.0440(8) 0.3917(4) 0.4342(7) 0.100(3) Uani 1 1 d . . .
O33 O 0.0210(6) 0.5166(5) 0.2585(8) 0.190(5) Uani 1 1 d D . .
H33 H 0.0303 0.5456 0.2839 0.285 Uiso 1 1 calc R . .
C34 C 0.0129(8) 0.4437(4) 0.4506(7) 0.102(4) Uani 1 1 d . . .
H34 H 0.0605 0.4720 0.4725 0.122 Uiso 1 1 calc R . .
C35 C 0.0100(8) 0.2893(5) 0.3896(7) 0.107(4) Uani 1 1 d . . .
H35A H -0.0392 0.2701 0.3512 0.128 Uiso 1 1 calc R . .
H35B H 0.0712 0.2944 0.3777 0.128 Uiso 1 1 calc R . .
C36 C -0.2259(7) 0.2101(4) 0.4299(6) 0.095(3) Uani 1 1 d . . .
H36A H -0.2260 0.2207 0.4751 0.114 Uiso 1 1 calc R . .
H36B H -0.2242 0.1679 0.4263 0.114 Uiso 1 1 calc R . .
H36C H -0.2857 0.2251 0.3966 0.114 Uiso 1 1 calc R . .
C37 C -0.2060(6) 0.2052(4) 0.7161(7) 0.095(3) Uani 1 1 d . . .
H37A H -0.2006 0.1646 0.7304 0.114 Uiso 1 1 calc R . .
H37B H -0.2076 0.2074 0.6691 0.114 Uiso 1 1 calc R . .
H37C H -0.2667 0.2219 0.7204 0.114 Uiso 1 1 calc R . .
C38 C 0.2175(8) 0.4153(6) 0.7942(8) 0.119(4) Uani 1 1 d . . .
H38A H 0.2194 0.4559 0.8079 0.142 Uiso 1 1 calc R . .
H38B H 0.1887 0.4125 0.7453 0.142 Uiso 1 1 calc R . .
H38C H 0.2847 0.3996 0.8080 0.142 Uiso 1 1 calc R . .
C39 C 0.0868(10) 0.6211(6) 0.6604(8) 0.149(6) Uani 1 1 d . . .
H39A H 0.0431 0.6522 0.6366 0.179 Uiso 1 1 calc R . .
H39B H 0.1135 0.6007 0.6289 0.179 Uiso 1 1 calc R . .
H39C H 0.1412 0.6375 0.6970 0.179 Uiso 1 1 calc R . .
C40 C 0.2129(7) 0.4170(4) 0.4684(7) 0.114(4) Uani 1 1 d . . .
H40A H 0.2174 0.4284 0.5143 0.136 Uiso 1 1 calc R . .
H40B H 0.1964 0.4509 0.4389 0.136 Uiso 1 1 calc R . .
H40C H 0.2763 0.4011 0.4681 0.136 Uiso 1 1 calc R . .
C41 C 0.3596(9) 0.5181(4) 0.2965(5) 0.087(3) Uani 1 1 d . . .
C42 C 0.4391(7) 0.5474(4) 0.3400(5) 0.072(2) Uani 1 1 d . . .
C43 C 0.4235(7) 0.5813(3) 0.3914(5) 0.074(2) Uani 1 1 d . . .
H43 H 0.4786 0.6004 0.4217 0.088 Uiso 1 1 calc R . .
C44 C 0.3337(6) 0.5880(3) 0.4002(5) 0.071(2) Uani 1 1 d . . .
C45 C 0.2509(6) 0.5587(4) 0.3567(6) 0.084(3) Uani 1 1 d . . .
C46 C 0.2678(7) 0.5246(4) 0.3047(6) 0.094(3) Uani 1 1 d . . .
H46 H 0.2132 0.5053 0.2741 0.113 Uiso 1 1 calc R . .
C47 C 0.3184(6) 0.6242(4) 0.4576(6) 0.079(3) Uani 1 1 d . . .
H47A H 0.3656 0.6569 0.4678 0.095 Uiso 1 1 calc R . .
H47B H 0.2509 0.6405 0.4428 0.095 Uiso 1 1 calc R . .
C48 C 0.3323(6) 0.5899(3) 0.5193(5) 0.070(2) Uani 1 1 d . . .
C49 C 0.4263(7) 0.5847(4) 0.5678(5) 0.077(3) Uani 1 1 d . . .
H49 H 0.4809 0.6036 0.5601 0.092 Uiso 1 1 calc R . .
C50 C 0.4419(8) 0.5524(4) 0.6273(6) 0.081(3) Uani 1 1 d . . .
C51 C 0.3670(7) 0.5244(4) 0.6412(6) 0.080(3) Uani 1 1 d . . .
C52 C 0.2746(8) 0.5297(4) 0.5940(7) 0.094(4) Uani 1 1 d . . .
H52 H 0.2206 0.5113 0.6029 0.113 Uiso 1 1 calc R . .
C53 C 0.2562(7) 0.5601(4) 0.5346(7) 0.097(4) Uani 1 1 d . . .
C54 C 0.3808(7) 0.4860(3) 0.7019(5) 0.082(3) Uani 1 1 d . . .
H54A H 0.3183 0.4836 0.7126 0.098 Uiso 1 1 calc R . .
H54B H 0.4318 0.5028 0.7412 0.098 Uiso 1 1 calc R . .
C55 C 0.4131(8) 0.4243(3) 0.6869(5) 0.081(3) Uani 1 1 d . . .
C56 C 0.5161(8) 0.4123(4) 0.7056(5) 0.087(3) Uani 1 1 d . . .
H56 H 0.5639 0.4402 0.7281 0.104 Uiso 1 1 calc R . .
C57 C 0.5436(7) 0.3572(3) 0.6890(5) 0.076(3) Uani 1 1 d . . .
C58 C 0.4730(7) 0.3151(3) 0.6582(5) 0.071(2) Uani 1 1 d . . .
C59 C 0.3740(7) 0.3274(4) 0.6394(5) 0.078(3) Uani 1 1 d . . .
H59 H 0.3263 0.3000 0.6152 0.094 Uiso 1 1 calc R . .
C60 C 0.3439(8) 0.3851(3) 0.6583(5) 0.075(3) Uani 1 1 d . . .
C61 C 0.5042(6) 0.2563(3) 0.6422(5) 0.073(2) Uani 1 1 d . . .
H61A H 0.4611 0.2267 0.6526 0.088 Uiso 1 1 calc R . .
H61B H 0.5727 0.2488 0.6711 0.088 Uiso 1 1 calc R . .
C62 C 0.4991(5) 0.2503(3) 0.5687(4) 0.0580(19) Uani 1 1 d . . .
C63 C 0.5740(5) 0.2740(3) 0.5456(5) 0.059(2) Uani 1 1 d . . .
C64 C 0.5616(6) 0.2711(3) 0.4781(5) 0.0618(18) Uani 1 1 d U . .
H64 H 0.6105 0.2888 0.4626 0.074 Uiso 1 1 calc R . .
C65 C 0.4846(6) 0.2449(3) 0.4317(5) 0.0617(18) Uani 1 1 d U . .
C66 C 0.4150(6) 0.2189(3) 0.4548(6) 0.073(2) Uani 1 1 d . . .
C67 C 0.4230(6) 0.2220(3) 0.5234(5) 0.065(2) Uani 1 1 d . . .
H67 H 0.3741 0.2040 0.5384 0.079 Uiso 1 1 calc R . .
C68 C 0.4773(6) 0.2455(3) 0.3587(5) 0.074(2) Uani 1 1 d U . .
H68A H 0.5410 0.2328 0.3541 0.089 Uiso 1 1 calc R . .
H68B H 0.4261 0.2175 0.3341 0.089 Uiso 1 1 calc R . .
C69 C 0.4525(7) 0.3032(3) 0.3277(5) 0.068(2) Uani 1 1 d . . .
C70 C 0.5251(7) 0.3437(4) 0.3251(5) 0.071(2) Uani 1 1 d . . .
C71 C 0.4985(7) 0.4000(3) 0.2966(5) 0.075(2) Uani 1 1 d . . .
H71 H 0.5481 0.4263 0.2938 0.090 Uiso 1 1 calc R . .
C72 C 0.4018(7) 0.4155(3) 0.2735(5) 0.073(2) Uani 1 1 d . . .
C73 C 0.3284(8) 0.3774(4) 0.2744(5) 0.081(3) Uani 1 1 d . . .
C74 C 0.3566(7) 0.3214(3) 0.3021(5) 0.071(2) Uani 1 1 d . . .
H74 H 0.3059 0.2951 0.3030 0.085 Uiso 1 1 calc R . .
C75 C 0.3758(8) 0.4778(4) 0.2453(5) 0.087(3) Uani 1 1 d . . .
H75A H 0.4302 0.4928 0.2302 0.105 Uiso 1 1 calc R . .
H75B H 0.3154 0.4765 0.2058 0.105 Uiso 1 1 calc R . .
C76 C 0.6091(7) 0.5767(5) 0.3663(7) 0.100(3) Uani 1 1 d . . .
H76A H 0.6188 0.5742 0.4146 0.120 Uiso 1 1 calc R . .
H76B H 0.5937 0.6167 0.3511 0.120 Uiso 1 1 calc R . .
H76C H 0.6694 0.5644 0.3575 0.120 Uiso 1 1 calc R . .
C77 C 0.6081(7) 0.5755(5) 0.6666(8) 0.123(5) Uani 1 1 d . . .
H77A H 0.6605 0.5799 0.7097 0.148 Uiso 1 1 calc R . .
H77B H 0.5841 0.6137 0.6486 0.148 Uiso 1 1 calc R . .
H77C H 0.6341 0.5550 0.6349 0.148 Uiso 1 1 calc R . .
C78 C 0.1717(7) 0.3565(4) 0.6169(7) 0.108(4) Uani 1 1 d . . .
H78A H 0.1737 0.3300 0.6538 0.129 Uiso 1 1 calc R . .
H78B H 0.1840 0.3348 0.5802 0.129 Uiso 1 1 calc R . .
H78C H 0.1066 0.3748 0.6006 0.129 Uiso 1 1 calc R . .
C79 C 0.2779(7) 0.1511(4) 0.4297(7) 0.107(4) Uani 1 1 d . . .
H79A H 0.2392 0.1717 0.4537 0.129 Uiso 1 1 calc R . .
H79B H 0.3218 0.1233 0.4600 0.129 Uiso 1 1 calc R . .
H79C H 0.2332 0.1305 0.3912 0.129 Uiso 1 1 calc R . .
C80 C 0.1540(9) 0.3637(6) 0.2704(10) 0.154(6) Uani 1 1 d . . .
H80A H 0.1738 0.3603 0.3194 0.185 Uiso 1 1 calc R . .
H80B H 0.1457 0.3250 0.2503 0.185 Uiso 1 1 calc R . .
H80C H 0.0915 0.3849 0.2542 0.185 Uiso 1 1 calc R . .
C81 C 0.4067(11) 0.7005(6) 1.1835(7) 0.117(4) Uani 1 1 d . . .
C82 C 0.3305(11) 0.7412(8) 1.1491(10) 0.157(3) Uani 1 1 d U . .
C83 C 0.3565(9) 0.7948(5) 1.1351(6) 0.107(4) Uani 1 1 d . . .
H83 H 0.3058 0.8209 1.1119 0.128 Uiso 1 1 calc R . .
C84 C 0.4548(9) 0.8138(5) 1.1533(6) 0.096(3) Uani 1 1 d . . .
C85 C 0.5246(11) 0.7744(6) 1.1860(6) 0.110(4) Uani 1 1 d . . .
C86 C 0.4999(10) 0.7214(6) 1.2033(6) 0.112(4) Uani 1 1 d . . .
H86 H 0.5509 0.6976 1.2308 0.134 Uiso 1 1 calc R . .
C87 C 0.4777(9) 0.8773(6) 1.1362(6) 0.111(3) Uani 1 1 d . . .
H87A H 0.5421 0.8899 1.1676 0.133 Uiso 1 1 calc R . .
H87B H 0.4262 0.9039 1.1415 0.133 Uiso 1 1 calc R . .
C88 C 0.4805(12) 0.8801(6) 1.0618(8) 0.1358(17) Uani 1 1 d U . .
C89 C 0.3948(12) 0.9073(6) 1.0177(8) 0.1361(17) Uani 1 1 d U . .
H89 H 0.3414 0.9222 1.0305 0.163 Uiso 1 1 calc R . .
C90 C 0.4020(12) 0.9088(6) 0.9505(9) 0.1366(17) Uani 1 1 d U . .
C91 C 0.4685(12) 0.8890(6) 0.9305(8) 0.1361(17) Uani 1 1 d U . .
C92 C 0.5509(12) 0.8626(6) 0.9791(8) 0.1361(17) Uani 1 1 d U . .
H92 H 0.6048 0.8486 0.9663 0.163 Uiso 1 1 calc R . .
C93 C 0.5518(13) 0.8577(6) 1.0436(9) 0.1359(17) Uani 1 1 d U . .
C94 C 0.4679(12) 0.8925(5) 0.8553(5) 0.142(6) Uani 1 1 d . . .
H94A H 0.4152 0.9188 0.8290 0.170 Uiso 1 1 calc R . .
H94B H 0.5321 0.9068 0.8531 0.170 Uiso 1 1 calc R . .
C95 C 0.4487(19) 0.8304(9) 0.8279(10) 0.183(2) Uani 1 1 d U . .
C96 C 0.3483(17) 0.8158(8) 0.7982(9) 0.183(2) Uani 1 1 d U . .
H96 H 0.2941 0.8407 0.7952 0.219 Uiso 1 1 calc R . .
C97 C 0.3407(19) 0.7586(9) 0.7736(10) 0.182(2) Uani 1 1 d U . .
C98 C 0.4197(18) 0.7151(9) 0.7744(10) 0.182(2) Uani 1 1 d U . .
C99 C 0.5216(15) 0.7334(8) 0.8042(7) 0.183(2) Uani 1 1 d DU . .
H99 H 0.5782 0.7097 0.8105 0.220 Uiso 1 1 calc R . .
C100 C 0.5220(14) 0.7947(9) 0.8228(7) 0.184(2) Uani 1 1 d DU . .
C101 C 0.4017(16) 0.6555(7) 0.7506(9) 0.173(4) Uani 1 1 d U . .
H10A H 0.4574 0.6424 0.7357 0.208 Uiso 1 1 calc R . .
H10B H 0.3412 0.6543 0.7112 0.208 Uiso 1 1 calc R . .
C102 C 0.3895(11) 0.6122(4) 0.8053(4) 0.154(4) Uani 1 1 d GU . .
C103 C 0.2975(9) 0.6070(4) 0.8142(5) 0.161(4) Uani 1 1 d GU . .
H103 H 0.2428 0.6279 0.7860 0.193 Uiso 1 1 calc R . .
C104 C 0.2855(9) 0.5712(5) 0.8643(6) 0.184(9) Uani 1 1 d G . .
C105 C 0.3656(11) 0.5406(3) 0.9055(5) 0.129(5) Uani 1 1 d G . .
C106 C 0.4576(10) 0.5458(4) 0.8966(5) 0.157(6) Uani 1 1 d G . .
H106 H 0.5123 0.5248 0.9248 0.188 Uiso 1 1 calc R . .
C107 C 0.4696(9) 0.5816(5) 0.8465(6) 0.167(5) Uani 1 1 d GU . .
C108 C 0.3495(15) 0.5012(6) 0.9601(9) 0.170(6) Uani 1 1 d . . .
H10C H 0.4016 0.4712 0.9716 0.204 Uiso 1 1 calc R . .
H10D H 0.2853 0.4813 0.9415 0.204 Uiso 1 1 calc R . .
C109 C 0.3506(11) 0.5333(4) 1.0262(5) 0.159(3) Uani 1 1 d GU . .
C110 C 0.2669(8) 0.5555(5) 1.0375(6) 0.163(3) Uani 1 1 d GU . .
C111 C 0.2759(9) 0.5894(4) 1.0939(7) 0.162(3) Uani 1 1 d GU . .
H111 H 0.2186 0.6046 1.1016 0.194 Uiso 1 1 calc R . .
C112 C 0.3686(11) 0.6011(4) 1.1390(5) 0.157(3) Uani 1 1 d GU . .
C113 C 0.4524(8) 0.5789(5) 1.1277(6) 0.155(3) Uani 1 1 d GU . .
C114 C 0.4434(9) 0.5450(4) 1.0713(7) 0.157(3) Uani 1 1 d GU . .
H114 H 0.5007 0.5298 1.0636 0.189 Uiso 1 1 calc R . .
C115 C 0.3875(12) 0.6434(7) 1.2033(9) 0.160(7) Uani 1 1 d . . .
H11D H 0.3287 0.6439 1.2186 0.192 Uiso 1 1 calc R . .
H11E H 0.4445 0.6295 1.2407 0.192 Uiso 1 1 calc R . .
C116 C 0.1684(15) 0.7448(15) 1.0676(11) 0.275(14) Uani 1 1 d DU . .
H11A H 0.1861 0.7848 1.0612 0.330 Uiso 1 1 calc R . .
H11B H 0.1004 0.7435 1.0689 0.330 Uiso 1 1 calc R . .
H11C H 0.1737 0.7208 1.0303 0.330 Uiso 1 1 calc R . .
C117 C 0.2385(16) 0.9644(14) 0.9292(12) 0.270(14) Uani 1 1 d DU . .
H11F H 0.1902 0.9839 0.8915 0.405 Uiso 1 1 calc R . .
H11G H 0.2672 0.9924 0.9651 0.405 Uiso 1 1 calc R . .
H11H H 0.2058 0.9335 0.9462 0.405 Uiso 1 1 calc R . .
C118 C 0.6434(13) 0.7906(7) 0.9215(5) 0.186(2) Uani 1 1 d DU . .
H11L H 0.7124 0.8026 0.9408 0.279 Uiso 1 1 calc R . .
H11M H 0.6389 0.7484 0.9246 0.279 Uiso 1 1 calc R . .
H11N H 0.6038 0.8089 0.9464 0.279 Uiso 1 1 calc R . .
C119 C 0.631(2) 0.5523(12) 0.8914(17) 0.290(14) Uani 1 1 d U . .
H11I H 0.5958 0.5210 0.9058 0.348 Uiso 1 1 calc R . .
H11J H 0.6665 0.5759 0.9304 0.348 Uiso 1 1 calc R . .
H11K H 0.6780 0.5357 0.8712 0.348 Uiso 1 1 calc R . .
C120 C 0.6316(14) 0.5700(10) 1.1709(15) 0.235(11) Uani 1 1 d U . .
H12A H 0.6176 0.5428 1.1333 0.282 Uiso 1 1 calc R . .
H12B H 0.6667 0.5499 1.2128 0.282 Uiso 1 1 calc R . .
H12C H 0.6725 0.6017 1.1635 0.282 Uiso 1 1 calc R . .
C126 C -0.0572(14) 0.4827(9) 0.2669(12) 0.222(10) Uani 1 1 d D . .
H12E H -0.0401 0.4681 0.3136 0.267 Uiso 1 1 calc R . .
H12F H -0.0714 0.4493 0.2358 0.267 Uiso 1 1 calc R . .
C125 C -0.1455(12) 0.5230(16) 0.2512(15) 0.43(4) Uani 1 1 d D . .
H12G H -0.2018 0.5023 0.2575 0.639 Uiso 1 1 calc R . .
H12H H -0.1624 0.5362 0.2045 0.639 Uiso 1 1 calc R . .
H12I H -0.1293 0.5565 0.2814 0.639 Uiso 1 1 calc R . .
C122 C -0.1159(8) 0.3355(6) 0.5674(7) 0.110(4) Uani 1 1 d . . .
H12J H -0.0984 0.2945 0.5636 0.132 Uiso 1 1 calc R . .
H12K H -0.0800 0.3592 0.5433 0.132 Uiso 1 1 calc R . .
C121 C -0.0842(11) 0.3512(6) 0.6351(8) 0.133(5) Uani 1 1 d . . .
H12L H -0.0127 0.3458 0.6537 0.200 Uiso 1 1 calc R . .
H12M H -0.1173 0.3270 0.6598 0.200 Uiso 1 1 calc R . .
H12N H -0.1004 0.3920 0.6394 0.200 Uiso 1 1 calc R . .
C123 C 0.4769(9) 0.4228(6) 0.4603(8) 0.123(4) Uani 1 1 d . . .
H12O H 0.4076 0.4121 0.4391 0.185 Uiso 1 1 calc R . .
H12P H 0.5192 0.3900 0.4578 0.185 Uiso 1 1 calc R . .
H12Q H 0.4929 0.4561 0.4367 0.185 Uiso 1 1 calc R . .
C124 C 0.4922(9) 0.4370(5) 0.5265(8) 0.101(3) Uani 1 1 d . . .
H12R H 0.4480 0.4697 0.5277 0.122 Uiso 1 1 calc R . .
H12S H 0.4716 0.4036 0.5485 0.122 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.412(12) . ?
O1 C36 1.419(11) . ?
O2 C5 1.374(12) . ?
O2 H2 0.8400 . ?
O3 C10 1.362(11) . ?
O3 C37 1.430(12) . ?
O4 C13 1.423(11) . ?
O4 H4 0.8400 . ?
O5 C17 1.463(13) . ?
O5 H5 0.8400 . ?
O6 C20 1.368(12) . ?
O6 C38 1.379(14) . ?
O7 C24 1.391(14) . ?
O7 H7 0.8400 . ?
O8 C27 1.377(17) . ?
O8 C39 1.430(15) . ?
O9 C30 1.345(11) . ?
O9 H9 0.8400 . ?
O10 C33 1.364(12) . ?
O10 C40 1.396(12) . ?
O11 C42 1.371(10) . ?
O11 C76 1.436(12) . ?
O12 C45 1.331(10) . ?
O12 H12 0.8400 . ?
O13 C77 1.377(10) . ?
O13 C50 1.376(13) . ?
O14 C53 1.425(13) . ?
O14 H14 0.8400 . ?
O15 C57 1.385(11) . ?
O15 H15 0.8400 . ?
O16 C60 1.367(11) . ?
O16 C78 1.449(11) . ?
O17 C63 1.365(10) . ?
O17 H17 0.8400 . ?
O18 C66 1.414(11) . ?
O18 C79 1.419(10) . ?
O19 C70 1.361(10) . ?
O19 H19 0.8400 . ?
O20 C73 1.364(11) . ?
O20 C80 1.522(14) . ?
O21 C82 1.371(18) . ?
O21 C116 1.444(10) . ?
O22 C85 1.374(15) . ?
O22 H22 0.8400 . ?
O23 C117 1.449(10) . ?
O23 C90 1.467(18) . ?
O24 C93 1.332(18) . ?
O24 H24 0.8400 . ?
O25 C97 1.25(2) . ?
O25 H25 0.8400 . ?
O26 C100 1.224(17) . ?
O26 C118 1.4203(11) . ?
O27 C104 1.398(17) . ?
O27 H27 0.8400 . ?
O28 C107 1.300(15) . ?
O28 C119 1.58(3) . ?
O29 C110 1.390(16) . ?
O29 H29 0.8400 . ?
O30 C120 1.387(19) . ?
O30 C113 1.404(14) . ?
O31 C122 1.459(12) . ?
O31 H31 0.8400 . ?
O32 C124 1.314(14) . ?
O32 H32 0.8400 . ?
C1 C6 1.352(13) . ?
C1 C2 1.456(13) . ?
C1 C35 1.460(16) . ?
C2 C3 1.355(14) . ?
C3 C4 1.335(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(11) . ?
C4 C7 1.529(14) . ?
C5 C6 1.399(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.511(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.330(14) . ?
C8 C9 1.385(12) . ?
C9 C10 1.384(14) . ?
C9 H9A 0.9500 . ?
C10 C11 1.410(14) . ?
C11 C12 1.358(13) . ?
C11 C14 1.547(16) . ?
C12 C13 1.416(16) . ?
C12 H12D 0.9500 . ?
C14 C15 1.431(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.362(14) . ?
C15 C20 1.450(13) . ?
C16 C17 1.292(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(14) . ?
C18 C19 1.444(15) . ?
C18 C21 1.541(17) . ?
C19 C20 1.314(15) . ?
C19 H19A 0.9500 . ?
C21 C22 1.397(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.391(16) . ?
C22 C27 1.523(17) . ?
C23 C24 1.409(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.409(15) . ?
C25 C26 1.312(16) . ?
C25 C28 1.486(16) . ?
C26 C27 1.375(18) . ?
C26 H26 0.9500 . ?
C28 C29 1.564(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.393(14) . ?
C29 C34 1.416(13) . ?
C30 C31 1.425(15) . ?
C31 C32 1.377(14) . ?
C31 H31A 0.9500 . ?
C32 C33 1.462(14) . ?
C32 C35 1.506(14) . ?
C33 C34 1.363(14) . ?
O33 C126 1.4203(11) . ?
O33 H33 0.8400 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.384(13) . ?
C41 C42 1.389(13) . ?
C41 C75 1.492(13) . ?
C42 C43 1.406(13) . ?
C43 C44 1.362(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.418(12) . ?
C44 C47 1.537(13) . ?
C45 C46 1.427(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.476(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.408(12) . ?
C48 C49 1.410(13) . ?
C49 C50 1.412(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.358(12) . ?
C51 C52 1.383(14) . ?
C51 C54 1.512(14) . ?
C52 C53 1.380(16) . ?
C52 H52 0.9500 . ?
C54 C55 1.562(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.335(13) . ?
C55 C56 1.424(13) . ?
C56 C57 1.409(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.402(12) . ?
C58 C59 1.373(12) . ?
C58 C61 1.501(11) . ?
C59 C60 1.492(11) . ?
C59 H59 0.9500 . ?
C61 C62 1.525(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.364(11) . ?
C62 C63 1.418(10) . ?
C63 C64 1.372(12) . ?
C64 C65 1.359(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.373(11) . ?
C65 C68 1.502(13) . ?
C66 C67 1.409(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.475(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C74 1.370(11) . ?
C69 C70 1.411(11) . ?
C70 C71 1.432(12) . ?
C71 C72 1.359(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.374(12) . ?
C72 C75 1.556(12) . ?
C73 C74 1.423(12) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C86 1.352(17) . ?
C81 C115 1.436(19) . ?
C81 C82 1.445(19) . ?
C82 C83 1.351(19) . ?
C83 C84 1.405(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.363(16) . ?
C84 C87 1.571(16) . ?
C85 C86 1.355(18) . ?
C86 H86 0.9500 . ?
C87 C88 1.575(19) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C93 1.303(19) . ?
C88 C89 1.427(19) . ?
C89 C90 1.45(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.240(18) . ?
C91 C92 1.428(19) . ?
C91 C94 1.578(19) . ?
C92 C93 1.35(2) . ?
C92 H92 0.9500 . ?
C94 C95 1.54(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C100 1.36(3) . ?
C95 C96 1.41(2) . ?
C96 C97 1.41(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.51(3) . ?
C98 C99 1.45(2) . ?
C98 C101 1.46(2) . ?
C99 C100 1.47(3) . ?
C99 H99 0.9500 . ?
C101 C102 1.572(19) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 C108 1.536(18) . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C108 C109 1.568(19) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 C113 1.3900 . ?
C112 C115 1.62(2) . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C118 H11L 0.9800 . ?
C118 H11M 0.9800 . ?
C118 H11N 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C126 C125 1.518(10) . ?
C126 H12E 0.9900 . ?
C126 H12F 0.9900 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C122 C121 1.397(18) . ?
C122 H12J 0.9900 . ?
C122 H12K 0.9900 . ?
C121 H12L 0.9800 . ?
C121 H12M 0.9800 . ?
C121 H12N 0.9800 . ?
C123 C124 1.375(17) . ?
C123 H12O 0.9800 . ?
C123 H12P 0.9800 . ?
C123 H12Q 0.9800 . ?
C124 H12R 0.9900 . ?
C124 H12S 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C36 117.7(8) . . ?
C5 O2 H2 109.5 . . ?
C10 O3 C37 116.3(8) . . ?
C13 O4 H4 109.5 . . ?
C17 O5 H5 109.5 . . ?
C20 O6 C38 114.7(9) . . ?
C24 O7 H7 109.5 . . ?
C27 O8 C39 111.7(11) . . ?
C30 O9 H9 109.5 . . ?
C33 O10 C40 117.7(8) . . ?
C42 O11 C76 118.4(7) . . ?
C45 O12 H12 109.5 . . ?
C77 O13 C50 114.6(9) . . ?
C53 O14 H14 109.5 . . ?
C57 O15 H15 109.5 . . ?
C60 O16 C78 119.0(6) . . ?
C63 O17 H17 109.5 . . ?
C66 O18 C79 118.4(9) . . ?
C70 O19 H19 109.5 . . ?
C73 O20 C80 118.9(8) . . ?
C82 O21 C116 117.6(14) . . ?
C85 O22 H22 109.5 . . ?
C117 O23 C90 124.2(14) . . ?
C93 O24 H24 109.5 . . ?
C97 O25 H25 109.5 . . ?
C100 O26 C118 115.9(11) . . ?
C104 O27 H27 109.5 . . ?
C107 O28 C119 105.8(15) . . ?
C110 O29 H29 109.5 . . ?
C120 O30 C113 121.9(14) . . ?
C122 O31 H31 109.5 . . ?
C124 O32 H32 109.5 . . ?
C6 C1 C2 116.4(10) . . ?
C6 C1 C35 122.5(8) . . ?
C2 C1 C35 121.1(10) . . ?
C3 C2 O1 125.7(8) . . ?
C3 C2 C1 122.5(9) . . ?
O1 C2 C1 111.8(9) . . ?
C4 C3 C2 118.9(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.7(10) . . ?
C3 C4 C7 118.2(7) . . ?
C5 C4 C7 119.8(10) . . ?
O2 C5 C6 118.2(7) . . ?
O2 C5 C4 122.7(10) . . ?
C6 C5 C4 119.0(10) . . ?
C1 C6 C5 121.1(9) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C4 115.1(7) . . ?
C8 C7 H7A 108.5 . . ?
C4 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C4 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C13 C8 C9 118.1(10) . . ?
C13 C8 C7 123.5(9) . . ?
C9 C8 C7 118.5(9) . . ?
C10 C9 C8 123.0(9) . . ?
C10 C9 H9A 118.5 . . ?
C8 C9 H9A 118.5 . . ?
O3 C10 C9 126.6(9) . . ?
O3 C10 C11 115.9(9) . . ?
C9 C10 C11 117.5(9) . . ?
C12 C11 C10 119.6(10) . . ?
C12 C11 C14 119.9(10) . . ?
C10 C11 C14 120.5(9) . . ?
C11 C12 C13 120.2(10) . . ?
C11 C12 H12D 119.9 . . ?
C13 C12 H12D 119.9 . . ?
C8 C13 C12 121.4(10) . . ?
C8 C13 O4 120.4(11) . . ?
C12 C13 O4 118.1(10) . . ?
C15 C14 C11 115.3(10) . . ?
C15 C14 H14A 108.5 . . ?
C11 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C11 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 124.6(9) . . ?
C16 C15 C20 115.4(10) . . ?
C14 C15 C20 120.0(10) . . ?
C17 C16 C15 125.0(10) . . ?
C17 C16 H16 117.5 . . ?
C15 C16 H16 117.5 . . ?
C16 C17 C18 122.7(11) . . ?
C16 C17 O5 123.4(10) . . ?
C18 C17 O5 114.0(11) . . ?
C17 C18 C19 114.1(11) . . ?
C17 C18 C21 127.3(11) . . ?
C19 C18 C21 118.4(9) . . ?
C20 C19 C18 123.1(10) . . ?
C20 C19 H19A 118.4 . . ?
C18 C19 H19A 118.4 . . ?
C19 C20 O6 125.4(9) . . ?
C19 C20 C15 119.6(10) . . ?
O6 C20 C15 114.8(10) . . ?
C22 C21 C18 111.2(9) . . ?
C22 C21 H21A 109.4 . . ?
C18 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C18 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 124.3(11) . . ?
C23 C22 C27 110.1(13) . . ?
C21 C22 C27 125.4(11) . . ?
C22 C23 C24 125.3(11) . . ?
C22 C23 H23 117.4 . . ?
C24 C23 H23 117.4 . . ?
O7 C24 C23 122.6(9) . . ?
O7 C24 C25 118.0(14) . . ?
C23 C24 C25 119.4(12) . . ?
C26 C25 C24 120.1(14) . . ?
C26 C25 C28 117.9(11) . . ?
C24 C25 C28 122.0(11) . . ?
C25 C26 C27 121.6(11) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 O8 128.0(10) . . ?
C26 C27 C22 123.4(11) . . ?
O8 C27 C22 108.6(14) . . ?
C25 C28 C29 115.5(9) . . ?
C25 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
C25 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C34 120.7(9) . . ?
C30 C29 C28 119.8(9) . . ?
C34 C29 C28 119.5(8) . . ?
O9 C30 C29 123.7(10) . . ?
O9 C30 C31 119.2(10) . . ?
C29 C30 C31 117.1(9) . . ?
C32 C31 C30 123.7(10) . . ?
C32 C31 H31A 118.1 . . ?
C30 C31 H31A 118.1 . . ?
C31 C32 C33 117.2(9) . . ?
C31 C32 C35 125.3(9) . . ?
C33 C32 C35 117.2(10) . . ?
C34 C33 O10 126.3(10) . . ?
C34 C33 C32 119.6(10) . . ?
O10 C33 C32 114.0(9) . . ?
C126 O33 H33 109.5 . . ?
C33 C34 C29 121.5(9) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C1 C35 C32 113.3(9) . . ?
C1 C35 H35A 108.9 . . ?
C32 C35 H35A 108.9 . . ?
C1 C35 H35B 108.9 . . ?
C32 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O8 C39 H39A 109.5 . . ?
O8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O10 C40 H40A 109.5 . . ?
O10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.4(9) . . ?
C46 C41 C75 121.8(10) . . ?
C42 C41 C75 119.8(10) . . ?
O11 C42 C41 116.7(9) . . ?
O11 C42 C43 124.5(8) . . ?
C41 C42 C43 118.8(9) . . ?
C44 C43 C42 123.5(9) . . ?
C44 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
C43 C44 C45 119.2(9) . . ?
C43 C44 C47 122.8(8) . . ?
C45 C44 C47 117.9(8) . . ?
O12 C45 C44 120.7(9) . . ?
O12 C45 C46 122.6(9) . . ?
C44 C45 C46 116.6(8) . . ?
C41 C46 C45 123.5(9) . . ?
C41 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
C48 C47 C44 112.4(7) . . ?
C48 C47 H47A 109.1 . . ?
C44 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C44 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C53 C48 C49 115.0(9) . . ?
C53 C48 C47 124.3(9) . . ?
C49 C48 C47 120.7(7) . . ?
C48 C49 C50 122.1(8) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C51 C50 O13 112.7(10) . . ?
C51 C50 C49 121.8(11) . . ?
O13 C50 C49 125.5(8) . . ?
C50 C51 C52 116.3(10) . . ?
C50 C51 C54 123.9(10) . . ?
C52 C51 C54 119.7(8) . . ?
C53 C52 C51 123.9(8) . . ?
C53 C52 H52 118.0 . . ?
C51 C52 H52 118.0 . . ?
C52 C53 C48 120.9(10) . . ?
C52 C53 O14 121.1(8) . . ?
C48 C53 O14 118.0(10) . . ?
C51 C54 C55 109.6(7) . . ?
C51 C54 H54A 109.8 . . ?
C55 C54 H54A 109.8 . . ?
C51 C54 H54B 109.8 . . ?
C55 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C60 C55 C56 123.1(8) . . ?
C60 C55 C54 119.1(9) . . ?
C56 C55 C54 117.9(8) . . ?
C57 C56 C55 116.9(9) . . ?
C57 C56 H56 121.5 . . ?
C55 C56 H56 121.5 . . ?
O15 C57 C58 122.4(7) . . ?
O15 C57 C56 116.1(8) . . ?
C58 C57 C56 121.5(9) . . ?
C59 C58 C57 121.1(8) . . ?
C59 C58 C61 118.3(8) . . ?
C57 C58 C61 120.6(8) . . ?
C58 C59 C60 117.7(9) . . ?
C58 C59 H59 121.1 . . ?
C60 C59 H59 121.1 . . ?
C55 C60 O16 119.2(7) . . ?
C55 C60 C59 119.4(9) . . ?
O16 C60 C59 121.1(8) . . ?
C58 C61 C62 112.7(7) . . ?
C58 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
C58 C61 H61B 109.1 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C67 C62 C63 117.9(8) . . ?
C67 C62 C61 121.4(7) . . ?
C63 C62 C61 120.7(7) . . ?
O17 C63 C64 124.4(7) . . ?
O17 C63 C62 117.6(8) . . ?
C64 C63 C62 118.0(7) . . ?
C65 C64 C63 124.9(7) . . ?
C65 C64 H64 117.6 . . ?
C63 C64 H64 117.6 . . ?
C64 C65 C66 117.1(9) . . ?
C64 C65 C68 120.4(7) . . ?
C66 C65 C68 122.6(8) . . ?
C65 C66 C67 120.2(8) . . ?
C65 C66 O18 117.3(9) . . ?
C67 C66 O18 122.4(7) . . ?
C62 C67 C66 121.8(8) . . ?
C62 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
C69 C68 C65 112.8(7) . . ?
C69 C68 H68A 109.0 . . ?
C65 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C65 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C74 C69 C70 116.0(7) . . ?
C74 C69 C68 121.4(7) . . ?
C70 C69 C68 122.6(8) . . ?
O19 C70 C69 117.8(7) . . ?
O19 C70 C71 121.1(7) . . ?
C69 C70 C71 121.1(8) . . ?
C72 C71 C70 119.7(7) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 121.3(7) . . ?
C71 C72 C75 118.2(8) . . ?
C73 C72 C75 120.4(9) . . ?
O20 C73 C72 117.8(7) . . ?
O20 C73 C74 124.1(8) . . ?
C72 C73 C74 118.0(8) . . ?
C69 C74 C73 123.9(7) . . ?
C69 C74 H74 118.0 . . ?
C73 C74 H74 118.0 . . ?
C41 C75 C72 112.1(8) . . ?
C41 C75 H75A 109.2 . . ?
C72 C75 H75A 109.2 . . ?
C41 C75 H75B 109.2 . . ?
C72 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
O11 C76 H76A 109.5 . . ?
O11 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O11 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O13 C77 H77A 109.5 . . ?
O13 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O13 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O16 C78 H78A 109.5 . . ?
O16 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O16 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O18 C79 H79A 109.5 . . ?
O18 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O18 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O20 C80 H80A 109.5 . . ?
O20 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O20 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C81 C115 119.9(13) . . ?
C86 C81 C82 115.8(12) . . ?
C115 C81 C82 123.9(14) . . ?
C83 C82 O21 122.6(15) . . ?
C83 C82 C81 119.2(13) . . ?
O21 C82 C81 118.1(14) . . ?
C82 C83 C84 123.1(12) . . ?
C82 C83 H83 118.4 . . ?
C84 C83 H83 118.4 . . ?
C85 C84 C83 116.0(12) . . ?
C85 C84 C87 124.5(12) . . ?
C83 C84 C87 119.5(10) . . ?
C86 C85 C84 121.7(13) . . ?
C86 C85 O22 118.2(12) . . ?
C84 C85 O22 120.1(13) . . ?
C81 C86 C85 123.7(12) . . ?
C81 C86 H86 118.1 . . ?
C85 C86 H86 118.1 . . ?
C84 C87 C88 109.6(10) . . ?
C84 C87 H87A 109.7 . . ?
C88 C87 H87A 109.7 . . ?
C84 C87 H87B 109.7 . . ?
C88 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
C93 C88 C89 125.1(17) . . ?
C93 C88 C87 122.8(15) . . ?
C89 C88 C87 112.0(13) . . ?
C88 C89 C90 109.4(14) . . ?
C88 C89 H89 125.3 . . ?
C90 C89 H89 125.3 . . ?
C91 C90 C89 128.2(17) . . ?
C91 C90 O23 123.2(16) . . ?
C89 C90 O23 108.5(13) . . ?
C90 C91 C92 117.6(17) . . ?
C90 C91 C94 123.8(17) . . ?
C92 C91 C94 118.5(15) . . ?
C93 C92 C91 119.6(16) . . ?
C93 C92 H92 120.2 . . ?
C91 C92 H92 120.2 . . ?
C88 C93 O24 122.1(17) . . ?
C88 C93 C92 119.9(17) . . ?
O24 C93 C92 117.9(16) . . ?
C95 C94 C91 105.7(11) . . ?
C95 C94 H94A 110.6 . . ?
C91 C94 H94A 110.6 . . ?
C95 C94 H94B 110.6 . . ?
C91 C94 H94B 110.6 . . ?
H94A C94 H94B 108.7 . . ?
C100 C95 C96 121.2(18) . . ?
C100 C95 C94 123(2) . . ?
C96 C95 C94 115(2) . . ?
C97 C96 C95 110(2) . . ?
C97 C96 H96 125.2 . . ?
C95 C96 H96 125.2 . . ?
O25 C97 C96 114(2) . . ?
O25 C97 C98 114.9(18) . . ?
C96 C97 C98 131(2) . . ?
C99 C98 C101 118(2) . . ?
C99 C98 C97 117.2(18) . . ?
C101 C98 C97 125(2) . . ?
C98 C99 C100 108.2(18) . . ?
C98 C99 H99 125.9 . . ?
C100 C99 H99 125.9 . . ?
O26 C100 C95 118(2) . . ?
O26 C100 C99 107.1(17) . . ?
C95 C100 C99 131.8(19) . . ?
C98 C101 C102 113.5(14) . . ?
C98 C101 H10A 108.9 . . ?
C102 C101 H10A 108.9 . . ?
C98 C101 H10B 108.9 . . ?
C102 C101 H10B 108.9 . . ?
H10A C101 H10B 107.7 . . ?
C103 C102 C107 120.0 . . ?
C103 C102 C101 118.7(12) . . ?
C107 C102 C101 121.2(12) . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 O27 121.7(11) . . ?
C105 C104 O27 118.3(11) . . ?
C106 C105 C104 120.0 . . ?
C106 C105 C108 121.4(12) . . ?
C104 C105 C108 118.6(12) . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
O28 C107 C106 123.3(11) . . ?
O28 C107 C102 116.6(11) . . ?
C106 C107 C102 120.0 . . ?
C105 C108 C109 114.7(10) . . ?
C105 C108 H10C 108.6 . . ?
C109 C108 H10C 108.6 . . ?
C105 C108 H10D 108.6 . . ?
C109 C108 H10D 108.6 . . ?
H10C C108 H10D 107.6 . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C108 123.8(12) . . ?
C114 C109 C108 115.7(12) . . ?
O29 C110 C109 117.5(13) . . ?
O29 C110 C111 122.4(13) . . ?
C109 C110 C111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 C115 123.8(11) . . ?
C113 C112 C115 116.1(11) . . ?
C114 C113 C112 120.0 . . ?
C114 C113 O30 123.0(11) . . ?
C112 C113 O30 117.0(11) . . ?
C113 C114 C109 120.0 . . ?
C113 C114 H114 120.0 . . ?
C109 C114 H114 120.0 . . ?
C81 C115 C112 108.1(12) . . ?
C81 C115 H11D 110.1 . . ?
C112 C115 H11D 110.1 . . ?
C81 C115 H11E 110.1 . . ?
C112 C115 H11E 110.1 . . ?
H11D C115 H11E 108.4 . . ?
O21 C116 H11A 109.5 . . ?
O21 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
O21 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
O23 C117 H11F 109.5 . . ?
O23 C117 H11G 109.5 . . ?
H11F C117 H11G 109.5 . . ?
O23 C117 H11H 109.5 . . ?
H11F C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
O26 C118 H11L 109.5 . . ?
O26 C118 H11M 109.5 . . ?
H11L C118 H11M 109.5 . . ?
O26 C118 H11N 109.5 . . ?
H11L C118 H11N 109.5 . . ?
H11M C118 H11N 109.5 . . ?
O28 C119 H11I 109.5 . . ?
O28 C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
O28 C119 H11K 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
O30 C120 H12A 109.5 . . ?
O30 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
O30 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O33 C126 C125 105.5(13) . . ?
O33 C126 H12E 110.6 . . ?
C125 C126 H12E 110.6 . . ?
O33 C126 H12F 110.6 . . ?
C125 C126 H12F 110.6 . . ?
H12E C126 H12F 108.8 . . ?
C126 C125 H12G 109.5 . . ?
C126 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C126 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C121 C122 O31 114.0(10) . . ?
C121 C122 H12J 108.8 . . ?
O31 C122 H12J 108.8 . . ?
C121 C122 H12K 108.8 . . ?
O31 C122 H12K 108.8 . . ?
H12J C122 H12K 107.7 . . ?
C122 C121 H12L 109.5 . . ?
C122 C121 H12M 109.5 . . ?
H12L C121 H12M 109.5 . . ?
C122 C121 H12N 109.5 . . ?
H12L C121 H12N 109.5 . . ?
H12M C121 H12N 109.5 . . ?
C124 C123 H12O 109.5 . . ?
C124 C123 H12P 109.5 . . ?
H12O C123 H12P 109.5 . . ?
C124 C123 H12Q 109.5 . . ?
H12O C123 H12Q 109.5 . . ?
H12P C123 H12Q 109.5 . . ?
O32 C124 C123 117.3(11) . . ?
O32 C124 H12R 108.0 . . ?
C123 C124 H12R 108.0 . . ?
O32 C124 H12S 108.0 . . ?
C123 C124 H12S 108.0 . . ?
H12R C124 H12S 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 O1 C2 C3 0.4(12) . . . . ?
C36 O1 C2 C1 -178.2(7) . . . . ?
C6 C1 C2 C3 4.8(13) . . . . ?
C35 C1 C2 C3 -175.8(9) . . . . ?
C6 C1 C2 O1 -176.6(7) . . . . ?
C35 C1 C2 O1 2.9(12) . . . . ?
O1 C2 C3 C4 178.6(8) . . . . ?
C1 C2 C3 C4 -2.9(13) . . . . ?
C2 C3 C4 C5 3.1(13) . . . . ?
C2 C3 C4 C7 176.3(8) . . . . ?
C3 C4 C5 O2 178.2(8) . . . . ?
C7 C4 C5 O2 5.2(11) . . . . ?
C3 C4 C5 C6 -5.1(12) . . . . ?
C7 C4 C5 C6 -178.2(7) . . . . ?
C2 C1 C6 C5 -6.8(12) . . . . ?
C35 C1 C6 C5 173.8(8) . . . . ?
O2 C5 C6 C1 -176.1(7) . . . . ?
C4 C5 C6 C1 7.1(13) . . . . ?
C3 C4 C7 C8 -85.3(10) . . . . ?
C5 C4 C7 C8 88.0(9) . . . . ?
C4 C7 C8 C13 -86.6(12) . . . . ?
C4 C7 C8 C9 91.6(10) . . . . ?
C13 C8 C9 C10 5.1(14) . . . . ?
C7 C8 C9 C10 -173.2(9) . . . . ?
C37 O3 C10 C9 -0.3(13) . . . . ?
C37 O3 C10 C11 -179.4(8) . . . . ?
C8 C9 C10 O3 177.1(9) . . . . ?
C8 C9 C10 C11 -3.8(14) . . . . ?
O3 C10 C11 C12 179.3(9) . . . . ?
C9 C10 C11 C12 0.1(13) . . . . ?
O3 C10 C11 C14 -0.9(13) . . . . ?
C9 C10 C11 C14 179.9(9) . . . . ?
C10 C11 C12 C13 2.1(15) . . . . ?
C14 C11 C12 C13 -177.6(10) . . . . ?
C9 C8 C13 C12 -2.7(14) . . . . ?
C7 C8 C13 C12 175.5(9) . . . . ?
C9 C8 C13 O4 176.8(8) . . . . ?
C7 C8 C13 O4 -5.0(14) . . . . ?
C11 C12 C13 C8 -0.8(16) . . . . ?
C11 C12 C13 O4 179.7(9) . . . . ?
C12 C11 C14 C15 97.8(13) . . . . ?
C10 C11 C14 C15 -82.0(12) . . . . ?
C11 C14 C15 C16 96.1(14) . . . . ?
C11 C14 C15 C20 -80.5(14) . . . . ?
C14 C15 C16 C17 -178.2(13) . . . . ?
C20 C15 C16 C17 -1.4(18) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C15 C16 C17 O5 179.8(11) . . . . ?
C16 C17 C18 C19 -0.9(18) . . . . ?
O5 C17 C18 C19 179.5(10) . . . . ?
C16 C17 C18 C21 174.8(13) . . . . ?
O5 C17 C18 C21 -4.9(18) . . . . ?
C17 C18 C19 C20 3.4(19) . . . . ?
C21 C18 C19 C20 -172.7(12) . . . . ?
C18 C19 C20 O6 -179.7(11) . . . . ?
C18 C19 C20 C15 -4.8(19) . . . . ?
C38 O6 C20 C19 -25.9(16) . . . . ?
C38 O6 C20 C15 159.1(10) . . . . ?
C16 C15 C20 C19 3.7(16) . . . . ?
C14 C15 C20 C19 -179.4(12) . . . . ?
C16 C15 C20 O6 179.1(9) . . . . ?
C14 C15 C20 O6 -4.0(15) . . . . ?
C17 C18 C21 C22 -96.7(14) . . . . ?
C19 C18 C21 C22 78.8(14) . . . . ?
C18 C21 C22 C23 71.3(13) . . . . ?
C18 C21 C22 C27 -102.1(11) . . . . ?
C21 C22 C23 C24 -177.1(9) . . . . ?
C27 C22 C23 C24 -2.9(13) . . . . ?
C22 C23 C24 O7 -178.3(8) . . . . ?
C22 C23 C24 C25 3.5(15) . . . . ?
O7 C24 C25 C26 178.9(8) . . . . ?
C23 C24 C25 C26 -2.8(13) . . . . ?
O7 C24 C25 C28 -1.7(12) . . . . ?
C23 C24 C25 C28 176.6(9) . . . . ?
C24 C25 C26 C27 1.9(14) . . . . ?
C28 C25 C26 C27 -177.4(9) . . . . ?
C25 C26 C27 O8 -177.9(8) . . . . ?
C25 C26 C27 C22 -1.6(15) . . . . ?
C39 O8 C27 C26 15.2(15) . . . . ?
C39 O8 C27 C22 -161.5(9) . . . . ?
C23 C22 C27 C26 1.9(12) . . . . ?
C21 C22 C27 C26 176.1(10) . . . . ?
C23 C22 C27 O8 178.8(8) . . . . ?
C21 C22 C27 O8 -7.0(12) . . . . ?
C26 C25 C28 C29 103.2(9) . . . . ?
C24 C25 C28 C29 -76.1(11) . . . . ?
C25 C28 C29 C30 97.0(12) . . . . ?
C25 C28 C29 C34 -82.7(12) . . . . ?
C34 C29 C30 O9 -179.3(10) . . . . ?
C28 C29 C30 O9 0.9(17) . . . . ?
C34 C29 C30 C31 0.4(16) . . . . ?
C28 C29 C30 C31 -179.4(11) . . . . ?
O9 C30 C31 C32 -179.7(10) . . . . ?
C29 C30 C31 C32 0.6(17) . . . . ?
C30 C31 C32 C33 -1.1(16) . . . . ?
C30 C31 C32 C35 173.0(11) . . . . ?
C40 O10 C33 C34 -8.7(17) . . . . ?
C40 O10 C33 C32 170.4(10) . . . . ?
C31 C32 C33 C34 0.6(16) . . . . ?
C35 C32 C33 C34 -174.0(10) . . . . ?
C31 C32 C33 O10 -178.6(9) . . . . ?
C35 C32 C33 O10 6.9(14) . . . . ?
O10 C33 C34 C29 179.4(10) . . . . ?
C32 C33 C34 C29 0.4(17) . . . . ?
C30 C29 C34 C33 -0.9(17) . . . . ?
C28 C29 C34 C33 178.9(12) . . . . ?
C6 C1 C35 C32 -103.9(10) . . . . ?
C2 C1 C35 C32 76.7(12) . . . . ?
C31 C32 C35 C1 -91.7(14) . . . . ?
C33 C32 C35 C1 82.4(11) . . . . ?
C76 O11 C42 C41 169.2(9) . . . . ?
C76 O11 C42 C43 -13.0(12) . . . . ?
C46 C41 C42 O11 179.6(8) . . . . ?
C75 C41 C42 O11 3.3(12) . . . . ?
C46 C41 C42 C43 1.6(12) . . . . ?
C75 C41 C42 C43 -174.7(8) . . . . ?
O11 C42 C43 C44 -179.4(8) . . . . ?
C41 C42 C43 C44 -1.6(12) . . . . ?
C42 C43 C44 C45 1.5(13) . . . . ?
C42 C43 C44 C47 178.7(8) . . . . ?
C43 C44 C45 O12 -177.1(9) . . . . ?
C47 C44 C45 O12 5.6(13) . . . . ?
C43 C44 C45 C46 -1.5(12) . . . . ?
C47 C44 C45 C46 -178.8(8) . . . . ?
C42 C41 C46 C45 -1.8(14) . . . . ?
C75 C41 C46 C45 174.4(9) . . . . ?
O12 C45 C46 C41 177.2(9) . . . . ?
C44 C45 C46 C41 1.7(13) . . . . ?
C43 C44 C47 C48 -88.4(9) . . . . ?
C45 C44 C47 C48 88.8(9) . . . . ?
C44 C47 C48 C53 -90.8(9) . . . . ?
C44 C47 C48 C49 88.9(9) . . . . ?
C53 C48 C49 C50 -0.5(11) . . . . ?
C47 C48 C49 C50 179.7(7) . . . . ?
C77 O13 C50 C51 -175.1(9) . . . . ?
C77 O13 C50 C49 6.5(13) . . . . ?
C48 C49 C50 C51 0.1(12) . . . . ?
C48 C49 C50 O13 178.3(8) . . . . ?
O13 C50 C51 C52 -178.9(8) . . . . ?
C49 C50 C51 C52 -0.5(12) . . . . ?
O13 C50 C51 C54 -2.7(12) . . . . ?
C49 C50 C51 C54 175.7(8) . . . . ?
C50 C51 C52 C53 1.5(13) . . . . ?
C54 C51 C52 C53 -174.9(8) . . . . ?
C51 C52 C53 C48 -2.0(14) . . . . ?
C51 C52 C53 O14 179.9(8) . . . . ?
C49 C48 C53 C52 1.4(12) . . . . ?
C47 C48 C53 C52 -178.8(8) . . . . ?
C49 C48 C53 O14 179.6(7) . . . . ?
C47 C48 C53 O14 -0.7(12) . . . . ?
C50 C51 C54 C55 -82.8(11) . . . . ?
C52 C51 C54 C55 93.3(10) . . . . ?
C51 C54 C55 C60 -88.2(9) . . . . ?
C51 C54 C55 C56 92.5(11) . . . . ?
C60 C55 C56 C57 3.5(13) . . . . ?
C54 C55 C56 C57 -177.3(8) . . . . ?
C55 C56 C57 O15 179.7(8) . . . . ?
C55 C56 C57 C58 -2.7(13) . . . . ?
O15 C57 C58 C59 -178.5(8) . . . . ?
C56 C57 C58 C59 4.0(14) . . . . ?
O15 C57 C58 C61 -1.4(13) . . . . ?
C56 C57 C58 C61 -178.9(8) . . . . ?
C57 C58 C59 C60 -5.4(12) . . . . ?
C61 C58 C59 C60 177.5(8) . . . . ?
C56 C55 C60 O16 -178.6(8) . . . . ?
C54 C55 C60 O16 2.1(12) . . . . ?
C56 C55 C60 C59 -5.1(13) . . . . ?
C54 C55 C60 C59 175.7(8) . . . . ?
C78 O16 C60 C55 -172.9(9) . . . . ?
C78 O16 C60 C59 13.7(12) . . . . ?
C58 C59 C60 C55 5.9(12) . . . . ?
C58 C59 C60 O16 179.4(8) . . . . ?
C59 C58 C61 C62 77.9(9) . . . . ?
C57 C58 C61 C62 -99.3(10) . . . . ?
C58 C61 C62 C67 -101.8(8) . . . . ?
C58 C61 C62 C63 78.4(9) . . . . ?
C67 C62 C63 O17 -178.3(6) . . . . ?
C61 C62 C63 O17 1.5(9) . . . . ?
C67 C62 C63 C64 5.1(9) . . . . ?
C61 C62 C63 C64 -175.1(6) . . . . ?
O17 C63 C64 C65 -179.4(6) . . . . ?
C62 C63 C64 C65 -3.1(10) . . . . ?
C63 C64 C65 C66 -0.7(10) . . . . ?
C63 C64 C65 C68 178.6(7) . . . . ?
C64 C65 C66 C67 2.4(10) . . . . ?
C68 C65 C66 C67 -176.9(7) . . . . ?
C64 C65 C66 O18 -179.9(6) . . . . ?
C68 C65 C66 O18 0.9(10) . . . . ?
C79 O18 C66 C65 162.5(7) . . . . ?
C79 O18 C66 C67 -19.8(11) . . . . ?
C63 C62 C67 C66 -3.6(10) . . . . ?
C61 C62 C67 C66 176.6(7) . . . . ?
C65 C66 C67 C62 -0.2(11) . . . . ?
O18 C66 C67 C62 -177.8(7) . . . . ?
C64 C65 C68 C69 -71.2(9) . . . . ?
C66 C65 C68 C69 108.0(8) . . . . ?
C65 C68 C69 C74 -85.6(10) . . . . ?
C65 C68 C69 C70 91.6(9) . . . . ?
C74 C69 C70 O19 179.4(8) . . . . ?
C68 C69 C70 O19 2.1(13) . . . . ?
C74 C69 C70 C71 -0.6(12) . . . . ?
C68 C69 C70 C71 -178.0(9) . . . . ?
O19 C70 C71 C72 -178.0(8) . . . . ?
C69 C70 C71 C72 2.1(13) . . . . ?
C70 C71 C72 C73 -2.6(13) . . . . ?
C70 C71 C72 C75 177.7(8) . . . . ?
C80 O20 C73 C72 -160.9(11) . . . . ?
C80 O20 C73 C74 16.9(16) . . . . ?
C71 C72 C73 O20 179.7(9) . . . . ?
C75 C72 C73 O20 -0.6(13) . . . . ?
C71 C72 C73 C74 1.7(14) . . . . ?
C75 C72 C73 C74 -178.6(8) . . . . ?
C70 C69 C74 C73 -0.3(13) . . . . ?
C68 C69 C74 C73 177.1(9) . . . . ?
O20 C73 C74 C69 -178.1(9) . . . . ?
C72 C73 C74 C69 -0.2(14) . . . . ?
C46 C41 C75 C72 -88.4(12) . . . . ?
C42 C41 C75 C72 87.8(11) . . . . ?
C71 C72 C75 C41 -97.1(11) . . . . ?
C73 C72 C75 C41 83.2(11) . . . . ?
C116 O21 C82 C83 34(3) . . . . ?
C116 O21 C82 C81 -144(2) . . . . ?
C86 C81 C82 C83 4(2) . . . . ?
C115 C81 C82 C83 177.3(16) . . . . ?
C86 C81 C82 O21 -177.7(13) . . . . ?
C115 C81 C82 O21 -5(2) . . . . ?
O21 C82 C83 C84 -178.9(13) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C82 C83 C84 C85 0.6(19) . . . . ?
C82 C83 C84 C87 -178.8(13) . . . . ?
C83 C84 C85 C86 -3.8(16) . . . . ?
C87 C84 C85 C86 175.5(11) . . . . ?
C83 C84 C85 O22 176.5(10) . . . . ?
C87 C84 C85 O22 -4.1(16) . . . . ?
C115 C81 C86 C85 179.0(14) . . . . ?
C82 C81 C86 C85 -8(2) . . . . ?
C84 C85 C86 C81 7.8(19) . . . . ?
O22 C85 C86 C81 -172.5(11) . . . . ?
C85 C84 C87 C88 96.7(14) . . . . ?
C83 C84 C87 C88 -84.0(13) . . . . ?
C84 C87 C88 C93 -71.8(17) . . . . ?
C84 C87 C88 C89 105.7(12) . . . . ?
C93 C88 C89 C90 -2.8(19) . . . . ?
C87 C88 C89 C90 179.7(11) . . . . ?
C88 C89 C90 C91 2(2) . . . . ?
C88 C89 C90 O23 -176.9(10) . . . . ?
C117 O23 C90 C91 -179(2) . . . . ?
C117 O23 C90 C89 0(2) . . . . ?
C89 C90 C91 C92 -2(2) . . . . ?
O23 C90 C91 C92 176.5(11) . . . . ?
C89 C90 C91 C94 179.3(12) . . . . ?
O23 C90 C91 C94 -2(2) . . . . ?
C90 C91 C92 C93 3(2) . . . . ?
C94 C91 C92 C93 -178.2(12) . . . . ?
C89 C88 C93 O24 -177.4(15) . . . . ?
C87 C88 C93 O24 0(2) . . . . ?
C89 C88 C93 C92 4(2) . . . . ?
C87 C88 C93 C92 -178.6(13) . . . . ?
C91 C92 C93 C88 -4(2) . . . . ?
C91 C92 C93 O24 177.5(14) . . . . ?
C90 C91 C94 C95 -108.5(18) . . . . ?
C92 C91 C94 C95 72.7(18) . . . . ?
C91 C94 C95 C100 -99.8(19) . . . . ?
C91 C94 C95 C96 89.9(18) . . . . ?
C100 C95 C96 C97 8(3) . . . . ?
C94 C95 C96 C97 178.5(15) . . . . ?
C95 C96 C97 O25 -177.6(17) . . . . ?
C95 C96 C97 C98 -1(3) . . . . ?
O25 C97 C98 C99 176.1(16) . . . . ?
C96 C97 C98 C99 -1(3) . . . . ?
O25 C97 C98 C101 -7(3) . . . . ?
C96 C97 C98 C101 176.0(19) . . . . ?
C101 C98 C99 C100 178.7(16) . . . . ?
C97 C98 C99 C100 -4(2) . . . . ?
C118 O26 C100 C95 84(2) . . . . ?
C118 O26 C100 C99 -79.4(19) . . . . ?
C96 C95 C100 O26 -175.5(16) . . . . ?
C94 C95 C100 O26 15(3) . . . . ?
C96 C95 C100 C99 -16(3) . . . . ?
C94 C95 C100 C99 173.8(14) . . . . ?
C98 C99 C100 O26 174.2(15) . . . . ?
C98 C99 C100 C95 13(2) . . . . ?
C99 C98 C101 C102 91(2) . . . . ?
C97 C98 C101 C102 -86(2) . . . . ?
C98 C101 C102 C103 84(2) . . . . ?
C98 C101 C102 C107 -92.9(19) . . . . ?
C107 C102 C103 C104 0.0 . . . . ?
C101 C102 C103 C104 -176.9(9) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 O27 179.0(11) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
O27 C104 C105 C106 -179.0(11) . . . . ?
C103 C104 C105 C108 -179.7(9) . . . . ?
O27 C104 C105 C108 1.3(12) . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C108 C105 C106 C107 179.7(10) . . . . ?
C119 O28 C107 C106 3.4(18) . . . . ?
C119 O28 C107 C102 179.1(14) . . . . ?
C105 C106 C107 O28 175.5(11) . . . . ?
C105 C106 C107 C102 0.0 . . . . ?
C103 C102 C107 O28 -175.8(11) . . . . ?
C101 C102 C107 O28 1.1(12) . . . . ?
C103 C102 C107 C106 0.0 . . . . ?
C101 C102 C107 C106 176.9(10) . . . . ?
C106 C105 C108 C109 98.5(14) . . . . ?
C104 C105 C108 C109 -81.8(15) . . . . ?
C105 C108 C109 C110 91.2(15) . . . . ?
C105 C108 C109 C114 -81.3(15) . . . . ?
C114 C109 C110 O29 177.0(11) . . . . ?
C108 C109 C110 O29 4.8(12) . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
C108 C109 C110 C111 -172.2(9) . . . . ?
O29 C110 C111 C112 -176.9(11) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C110 C111 C112 C115 175.8(9) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C115 C112 C113 C114 -176.1(9) . . . . ?
C111 C112 C113 O30 -179.8(9) . . . . ?
C115 C112 C113 O30 4.1(9) . . . . ?
C120 O30 C113 C114 -3.1(19) . . . . ?
C120 O30 C113 C112 176.7(15) . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
O30 C113 C114 C109 179.8(9) . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C108 C109 C114 C113 172.8(9) . . . . ?
C86 C81 C115 C112 -104.4(16) . . . . ?
C82 C81 C115 C112 82.9(18) . . . . ?
C111 C112 C115 C81 -92.7(12) . . . . ?
C113 C112 C115 C81 83.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.058
# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.011 0.076 0.000 1437 326 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1556929'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            OctoxyBenzoxyPillerene_3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C119 H158 Cl9 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         2067.50

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.890(8)
_cell_length_b                   18.123(8)
_cell_length_c                   21.671(10)
_cell_angle_alpha                81.371(6)
_cell_angle_beta                 82.134(9)
_cell_angle_gamma                87.707(13)
_cell_volume                     5726.(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3684
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.2
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2210

_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean 10.000

_diffrn_reflns_number            43892
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             19858
_reflns_number_gt                9653
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1110
_refine_ls_wR_factor_gt          0.3038
_refine_ls_wR_factor_ref         0.3479
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.052
_refine_ls_number_reflns         19858
_refine_ls_number_parameters     1242
_refine_ls_number_restraints     47
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.741
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl7 0.05031(18) 1.08427(13) 0.23910(13) 0.1314(8) Uani d D 1 . .
Cl Cl2 -0.1417(2) 1.26476(14) 0.24635(13) 0.1447(10) Uani d D 1 . .
C C112 -0.0386(8) 1.2093(7) 0.2418(8) 0.265(6) Uani d DU 1 . .
H H11X 0.0021 1.2285 0.2032 0.318 Uiso calc R 1 . .
H H11Y -0.0071 1.213 0.2786 0.318 Uiso calc R 1 . .
C C117 -0.0591(7) 1.1317(8) 0.2408(8) 0.265(6) Uani d DU 1 . .
H H11C -0.0874 1.1264 0.203 0.318 Uiso calc R 1 . .
H H11D -0.1005 1.1116 0.2788 0.318 Uiso calc R 1 . .
Cl Cl1 0.91895(15) 0.58458(12) 0.54154(11) 0.1171(7) Uani d . 1 . .
Cl Cl3 0.73211(16) 0.42277(11) 0.23740(11) 0.1135(7) Uani d . 1 . .
Cl Cl4 0.54832(14) 0.61018(10) 0.23206(10) 0.1019(6) Uani d . 1 . .
Cl Cl5 0.40561(15) 0.75848(11) 0.23319(12) 0.1147(7) Uani d D 1 . .
Cl Cl6 0.2123(2) 0.93836(14) 0.22585(18) 0.1649(12) Uani d D 1 . .
O O1 0.3345(2) 0.48268(17) 0.19827(14) 0.0527(8) Uani d . 1 . .
O O2 0.5262(2) 0.26871(17) 0.34172(15) 0.0565(9) Uani d . 1 . .
O O3 0.5429(2) 0.62865(15) 0.03209(14) 0.0463(7) Uani d . 1 . .
O O4 0.6112(2) 0.32768(16) 0.10472(15) 0.0485(8) Uani d . 1 . .
O O5 0.7425(2) 0.76543(16) 0.13919(15) 0.0494(8) Uani d . 1 . .
O O6 0.8741(2) 0.50559(16) 0.05021(14) 0.0474(8) Uani d . 1 . .
O O7 0.6596(2) 0.71140(18) 0.37478(15) 0.0596(9) Uani d . 1 . .
O O8 0.9462(2) 0.55717(17) 0.25804(15) 0.0527(8) Uani d . 1 . .
O O9 0.3963(2) 0.53319(18) 0.40698(16) 0.0564(8) Uani d . 1 . .
O O10 0.7413(2) 0.42065(18) 0.43781(16) 0.0580(9) Uani d . 1 . .
C C1 0.4277(3) 0.3748(2) 0.3351(2) 0.0481(11) Uani d . 1 . .
C C2 0.3799(3) 0.4285(3) 0.2998(2) 0.0493(11) Uani d . 1 . .
H H2 0.3457 0.4658 0.3198 0.059 Uiso calc R 1 . .
C C3 0.3808(3) 0.4292(2) 0.2358(2) 0.0449(10) Uani d . 1 . .
C C4 0.4298(3) 0.3767(2) 0.2052(2) 0.0437(10) Uani d . 1 . .
C C5 0.4783(3) 0.3213(2) 0.2406(2) 0.0477(11) Uani d . 1 . .
H H5 0.5118 0.2839 0.2204 0.057 Uiso calc R 1 . .
C C6 0.4777(3) 0.3206(2) 0.3047(2) 0.0481(11) Uani d . 1 . .
C C7 0.4346(3) 0.3789(3) 0.1342(2) 0.0458(10) Uani d . 1 . .
H H7A 0.4465 0.3279 0.1235 0.055 Uiso calc R 1 . .
H H7B 0.3756 0.3968 0.1208 0.055 Uiso calc R 1 . .
C C8 0.5084(3) 0.4297(2) 0.09940(19) 0.0408(10) Uani d . 1 . .
C C9 0.4909(3) 0.5042(2) 0.0819(2) 0.0434(10) Uani d . 1 . .
H H9 0.4312 0.5234 0.0917 0.052 Uiso calc R 1 . .
C C10 0.5582(3) 0.5527(2) 0.0501(2) 0.0426(10) Uani d . 1 . .
C C11 0.6457(3) 0.5256(2) 0.0350(2) 0.0415(10) Uani d . 1 . .
C C12 0.6625(3) 0.4494(2) 0.0539(2) 0.0441(10) Uani d . 1 . .
H H12 0.7221 0.4299 0.0443 0.053 Uiso calc R 1 . .
C C13 0.5968(3) 0.4019(2) 0.0855(2) 0.0425(10) Uani d . 1 . .
C C14 0.7205(3) 0.5751(2) 0.0025(2) 0.0446(10) Uani d . 1 . .
H H14A 0.6955 0.6166 -0.0257 0.054 Uiso calc R 1 . .
H H14B 0.7644 0.5463 -0.0236 0.054 Uiso calc R 1 . .
C C15 0.7687(3) 0.6065(2) 0.0493(2) 0.0438(10) Uani d . 1 . .
C C16 0.7358(3) 0.6715(2) 0.0710(2) 0.0426(10) Uani d . 1 . .
H H16 0.6851 0.6966 0.0546 0.051 Uiso calc R 1 . .
C C17 0.7746(3) 0.7010(2) 0.1160(2) 0.0458(11) Uani d . 1 . .
C C18 0.8497(3) 0.6647(2) 0.1405(2) 0.0438(10) Uani d . 1 . .
C C19 0.8835(3) 0.6000(2) 0.1188(2) 0.0442(10) Uani d . 1 . .
H H19 0.9346 0.5754 0.135 0.053 Uiso calc R 1 . .
C C20 0.8440(3) 0.5699(2) 0.0734(2) 0.0432(10) Uani d . 1 . .
C C21 0.8924(3) 0.6941(2) 0.1918(2) 0.0486(11) Uani d . 1 . .
H H21A 0.9577 0.6802 0.1879 0.058 Uiso calc R 1 . .
H H21B 0.8872 0.7492 0.1857 0.058 Uiso calc R 1 . .
C C22 0.8482(3) 0.6639(3) 0.2569(2) 0.0466(11) Uani d . 1 . .
C C23 0.7762(3) 0.7024(3) 0.2861(2) 0.0496(11) Uani d . 1 . .
H H23 0.7566 0.7489 0.2651 0.059 Uiso calc R 1 . .
C C24 0.7323(3) 0.6749(3) 0.3450(2) 0.0493(11) Uani d . 1 . .
C C25 0.7605(3) 0.6069(3) 0.3780(2) 0.0513(12) Uani d . 1 . .
C C26 0.8326(3) 0.5682(2) 0.3482(2) 0.0488(11) Uani d . 1 . .
H H26 0.8527 0.5219 0.3691 0.059 Uiso calc R 1 . .
C C27 0.8750(3) 0.5951(3) 0.2894(2) 0.0465(11) Uani d . 1 . .
C C28 0.7108(3) 0.5739(3) 0.4401(2) 0.0513(11) Uani d . 1 . .
H H28A 0.6834 0.6146 0.4627 0.062 Uiso calc R 1 . .
H H28B 0.7543 0.5458 0.4659 0.062 Uiso calc R 1 . .
C C29 0.6379(3) 0.5227(3) 0.4325(2) 0.0510(12) Uani d . 1 . .
C C30 0.5508(3) 0.5508(3) 0.4248(2) 0.0497(11) Uani d . 1 . .
H H30 0.538 0.6023 0.4263 0.06 Uiso calc R 1 . .
C C31 0.4831(3) 0.5060(3) 0.4151(2) 0.0500(11) Uani d . 1 . .
C C32 0.4991(3) 0.4299(3) 0.4147(2) 0.0517(12) Uani d . 1 . .
C C33 0.5858(3) 0.4018(3) 0.4216(2) 0.0518(12) Uani d . 1 . .
H H33 0.5984 0.3502 0.4202 0.062 Uiso calc R 1 . .
C C34 0.6544(3) 0.4472(3) 0.4303(2) 0.0524(12) Uani d . 1 . .
C C35 0.4276(3) 0.3792(3) 0.4043(2) 0.0515(12) Uani d . 1 . .
H H35A 0.3674 0.3976 0.422 0.062 Uiso calc R 1 . .
H H35B 0.438 0.3286 0.4269 0.062 Uiso calc R 1 . .
C C36 0.2896(3) 0.5412(3) 0.2271(2) 0.0521(12) Uani d . 1 . .
H H36A 0.3344 0.5713 0.2417 0.063 Uiso calc R 1 . .
H H36B 0.2469 0.5204 0.2642 0.063 Uiso calc R 1 . .
C C37 0.2384(3) 0.5902(3) 0.1801(2) 0.0488(11) Uani d . 1 . .
C C38 0.1984(3) 0.6558(3) 0.1965(2) 0.0577(13) Uani d . 1 . .
H H38 0.2069 0.6708 0.2355 0.069 Uiso calc R 1 . .
C C39 0.1462(3) 0.7000(3) 0.1566(3) 0.0629(14) Uani d . 1 . .
H H39 0.1199 0.7456 0.1679 0.075 Uiso calc R 1 . .
C C40 0.1325(3) 0.6781(3) 0.1009(3) 0.0667(15) Uani d . 1 . .
H H40 0.0956 0.7079 0.074 0.08 Uiso calc R 1 . .
C C41 0.1721(3) 0.6132(3) 0.0839(2) 0.0636(14) Uani d . 1 . .
H H41 0.1637 0.5985 0.0448 0.076 Uiso calc R 1 . .
C C42 0.2250(3) 0.5683(3) 0.1244(2) 0.0569(12) Uani d . 1 . .
H H42 0.2515 0.5228 0.1131 0.068 Uiso calc R 1 . .
C C43 0.5780(4) 0.2137(3) 0.3108(2) 0.0602(13) Uani d . 1 . .
H H43A 0.6203 0.2383 0.2751 0.072 Uiso calc R 1 . .
H H43B 0.5371 0.1821 0.2941 0.072 Uiso calc R 1 . .
C C44 0.6309(4) 0.1658(3) 0.3578(3) 0.0667(15) Uani d . 1 . .
H H44A 0.6772 0.1965 0.3699 0.08 Uiso calc R 1 . .
H H44B 0.5891 0.1477 0.3962 0.08 Uiso calc R 1 . .
C C45 0.6769(4) 0.0996(3) 0.3303(3) 0.0741(17) Uani d . 1 . .
H H45A 0.7105 0.1176 0.2884 0.089 Uiso calc R 1 . .
H H45B 0.6297 0.0654 0.3241 0.089 Uiso calc R 1 . .
C C46 0.7423(5) 0.0560(3) 0.3711(3) 0.0803(18) Uani d . 1 . .
H H46A 0.7917 0.0893 0.3751 0.096 Uiso calc R 1 . .
H H46B 0.7097 0.0408 0.4138 0.096 Uiso calc R 1 . .
C C47 0.7837(5) -0.0128(4) 0.3456(4) 0.098(2) Uani d U 1 . .
H H47A 0.7355 -0.05 0.3492 0.117 Uiso calc R 1 . .
H H47B 0.8055 0.0011 0.3002 0.117 Uiso calc R 1 . .
C C48 0.8608(6) -0.0492(4) 0.3776(5) 0.117(2) Uani d U 1 . .
H H48A 0.8435 -0.0522 0.4237 0.14 Uiso calc R 1 . .
H H48B 0.9139 -0.0164 0.3657 0.14 Uiso calc R 1 . .
C C49 0.8907(7) -0.1285(5) 0.3630(5) 0.148(3) Uani d DU 1 . .
H H49A 0.9298 -0.1513 0.3945 0.177 Uiso calc R 1 . .
H H49B 0.836 -0.1593 0.3683 0.177 Uiso calc R 1 . .
C C50 0.9396(11) -0.1312(7) 0.3002(7) 0.233(7) Uani d DU 1 . .
H H50A 0.9257 -0.0858 0.2721 0.35 Uiso calc R 1 . .
H H50B 0.9208 -0.175 0.2838 0.35 Uiso calc R 1 . .
H H50C 1.0049 -0.1347 0.3024 0.35 Uiso calc R 1 . .
C C51 0.4558(3) 0.6576(2) 0.0531(2) 0.0468(11) Uani d . 1 . .
H H51A 0.4448 0.6491 0.0997 0.056 Uiso calc R 1 . .
H H51B 0.4086 0.6314 0.0372 0.056 Uiso calc R 1 . .
C C52 0.4500(3) 0.7390(2) 0.0299(2) 0.0467(11) Uani d . 1 . .
C C53 0.3709(3) 0.7776(3) 0.0511(2) 0.0533(12) Uani d . 1 . .
H H53 0.3246 0.7517 0.0798 0.064 Uiso calc R 1 . .
C C54 0.3595(4) 0.8540(3) 0.0301(3) 0.0609(13) Uani d . 1 . .
H H54 0.3056 0.8796 0.0445 0.073 Uiso calc R 1 . .
C C55 0.4260(4) 0.8916(3) -0.0111(3) 0.0590(13) Uani d . 1 . .
H H55 0.4184 0.9435 -0.0251 0.071 Uiso calc R 1 . .
C C56 0.5039(3) 0.8546(3) -0.0324(2) 0.0584(13) Uani d . 1 . .
H H56 0.5497 0.8809 -0.0612 0.07 Uiso calc R 1 . .
C C57 0.5160(3) 0.7781(3) -0.0118(2) 0.0499(11) Uani d . 1 . .
H H57 0.5701 0.753 -0.0267 0.06 Uiso calc R 1 . .
C C58 0.7006(3) 0.2985(2) 0.0893(2) 0.0518(12) Uani d . 1 . .
H H58A 0.7442 0.3237 0.1095 0.062 Uiso calc R 1 . .
H H58B 0.7186 0.3079 0.0431 0.062 Uiso calc R 1 . .
C C59 0.7025(3) 0.2152(2) 0.1123(2) 0.0524(12) Uani d . 1 . .
H H59A 0.6549 0.1908 0.0954 0.063 Uiso calc R 1 . .
H H59B 0.6903 0.2061 0.1589 0.063 Uiso calc R 1 . .
C C60 0.7955(4) 0.1825(3) 0.0905(3) 0.0616(13) Uani d . 1 . .
H H60A 0.8065 0.192 0.0439 0.074 Uiso calc R 1 . .
H H60B 0.8424 0.2089 0.1064 0.074 Uiso calc R 1 . .
C C61 0.8060(4) 0.0997(3) 0.1117(3) 0.0623(14) Uani d . 1 . .
H H61A 0.7611 0.0728 0.0942 0.075 Uiso calc R 1 . .
H H61B 0.7931 0.0896 0.1582 0.075 Uiso calc R 1 . .
C C62 0.9007(4) 0.0703(3) 0.0910(3) 0.0745(16) Uani d . 1 . .
H H62A 0.9134 0.0816 0.0446 0.089 Uiso calc R 1 . .
H H62B 0.945 0.0977 0.1087 0.089 Uiso calc R 1 . .
C C63 0.9162(4) -0.0129(3) 0.1104(3) 0.0758(16) Uani d . 1 . .
H H63A 0.8992 -0.0252 0.1565 0.091 Uiso calc R 1 . .
H H63B 0.8758 -0.0407 0.0898 0.091 Uiso calc R 1 . .
C C64 1.0125(4) -0.0389(3) 0.0936(4) 0.0857(19) Uani d . 1 . .
H H64A 1.0524 -0.0134 0.1164 0.103 Uiso calc R 1 . .
H H64B 1.0307 -0.0236 0.0479 0.103 Uiso calc R 1 . .
C C65 1.0275(5) -0.1228(4) 0.1090(4) 0.111(3) Uani d . 1 . .
H H65A 1.0236 -0.1369 0.1547 0.166 Uiso calc R 1 . .
H H65B 1.0876 -0.1368 0.0891 0.166 Uiso calc R 1 . .
H H65C 0.981 -0.1488 0.0931 0.166 Uiso calc R 1 . .
C C66 0.6592(3) 0.7958(3) 0.1199(2) 0.0520(12) Uani d . 1 . .
H H66A 0.6108 0.7588 0.134 0.062 Uiso calc R 1 . .
H H66B 0.6657 0.8067 0.0734 0.062 Uiso calc R 1 . .
C C67 0.6332(3) 0.8662(2) 0.1474(2) 0.0504(11) Uani d . 1 . .
C C68 0.5532(4) 0.9027(3) 0.1331(2) 0.0607(13) Uani d . 1 . .
H H68 0.5167 0.8823 0.1074 0.073 Uiso calc R 1 . .
C C69 0.5264(4) 0.9684(3) 0.1560(3) 0.0667(15) Uani d . 1 . .
H H69 0.4714 0.9931 0.1463 0.08 Uiso calc R 1 . .
C C70 0.5794(4) 0.9979(3) 0.1926(3) 0.0686(15) Uani d . 1 . .
H H70 0.561 1.0432 0.2082 0.082 Uiso calc R 1 . .
C C71 0.6581(4) 0.9631(3) 0.2070(3) 0.0664(14) Uani d . 1 . .
H H71 0.694 0.9841 0.2326 0.08 Uiso calc R 1 . .
C C72 0.6866(4) 0.8959(3) 0.1841(2) 0.0590(13) Uani d . 1 . .
H H72 0.7418 0.8717 0.1938 0.071 Uiso calc R 1 . .
C C73 0.9394(3) 0.4596(2) 0.0821(2) 0.0487(11) Uani d . 1 . .
H H73A 0.9158 0.446 0.1272 0.058 Uiso calc R 1 . .
H H73B 0.9965 0.4869 0.079 0.058 Uiso calc R 1 . .
C C74 0.9565(3) 0.3906(2) 0.0511(2) 0.0460(11) Uani d . 1 . .
H H74A 0.9723 0.4054 0.0051 0.055 Uiso calc R 1 . .
H H74B 0.9002 0.3614 0.0582 0.055 Uiso calc R 1 . .
C C75 1.0329(3) 0.3416(3) 0.0765(2) 0.0522(12) Uani d . 1 . .
H H75A 1.0157 0.3254 0.1222 0.063 Uiso calc R 1 . .
H H75B 1.0882 0.3716 0.0712 0.063 Uiso calc R 1 . .
C C76 1.0546(3) 0.2726(2) 0.0440(2) 0.0514(11) Uani d . 1 . .
H H76A 0.9997 0.2419 0.05 0.062 Uiso calc R 1 . .
H H76B 1.0708 0.2886 -0.0017 0.062 Uiso calc R 1 . .
C C77 1.1315(3) 0.2251(3) 0.0688(2) 0.0555(12) Uani d . 1 . .
H H77A 1.1854 0.2566 0.0644 0.067 Uiso calc R 1 . .
H H77B 1.1141 0.2079 0.1143 0.067 Uiso calc R 1 . .
C C78 1.1576(3) 0.1576(3) 0.0363(3) 0.0618(13) Uani d . 1 . .
H H78A 1.176 0.1745 -0.0091 0.074 Uiso calc R 1 . .
H H78B 1.1038 0.1259 0.0405 0.074 Uiso calc R 1 . .
C C79 1.2345(4) 0.1110(3) 0.0630(3) 0.0730(16) Uani d . 1 . .
H H79A 1.2873 0.1436 0.0599 0.088 Uiso calc R 1 . .
H H79B 1.2152 0.0939 0.1083 0.088 Uiso calc R 1 . .
C C80 1.2648(4) 0.0439(3) 0.0317(4) 0.091(2) Uani d . 1 . .
H H80A 1.2131 0.0114 0.0337 0.137 Uiso calc R 1 . .
H H80B 1.3122 0.0163 0.0534 0.137 Uiso calc R 1 . .
H H80C 1.2889 0.0602 -0.0125 0.137 Uiso calc R 1 . .
C C81 0.6205(4) 0.7726(3) 0.3395(2) 0.0597(13) Uani d . 1 . .
H H81A 0.6006 0.7568 0.3018 0.072 Uiso calc R 1 . .
H H81B 0.6662 0.8119 0.3252 0.072 Uiso calc R 1 . .
C C82 0.5401(4) 0.8037(3) 0.3788(3) 0.0601(13) Uani d . 1 . .
C C83 0.4973(4) 0.8675(3) 0.3537(3) 0.0804(18) Uani d . 1 . .
H H83 0.5184 0.8914 0.3124 0.097 Uiso calc R 1 . .
C C84 0.4230(5) 0.8972(4) 0.3890(3) 0.097(2) Uani d . 1 . .
H H84 0.392 0.9403 0.3712 0.116 Uiso calc R 1 . .
C C85 0.3944(4) 0.8646(4) 0.4491(3) 0.0796(17) Uani d . 1 . .
H H85 0.346 0.8868 0.4737 0.095 Uiso calc R 1 . .
C C86 0.4354(4) 0.7997(3) 0.4740(3) 0.0678(15) Uani d . 1 . .
H H86 0.413 0.7757 0.515 0.081 Uiso calc R 1 . .
C C87 0.5095(4) 0.7691(3) 0.4396(2) 0.0576(13) Uani d . 1 . .
H H87 0.539 0.7251 0.4573 0.069 Uiso calc R 1 . .
C C88 0.9715(3) 0.4863(2) 0.2879(2) 0.0512(11) Uani d . 1 . .
H H88A 0.9187 0.453 0.2964 0.061 Uiso calc R 1 . .
H H88B 0.9925 0.4909 0.3285 0.061 Uiso calc R 1 . .
C C89 1.0468(3) 0.4537(3) 0.2452(2) 0.0549(12) Uani d . 1 . .
H H89A 1.0221 0.4413 0.208 0.066 Uiso calc R 1 . .
H H89B 1.0939 0.4916 0.2302 0.066 Uiso calc R 1 . .
C C90 1.0895(4) 0.3845(3) 0.2780(2) 0.0610(13) Uani d . 1 . .
H H90A 1.1202 0.3988 0.312 0.073 Uiso calc R 1 . .
H H90B 1.0405 0.3499 0.298 0.073 Uiso calc R 1 . .
C C91 1.1570(3) 0.3430(3) 0.2367(2) 0.0583(13) Uani d . 1 . .
H H91A 1.2038 0.3783 0.2144 0.07 Uiso calc R 1 . .
H H91B 1.1254 0.3254 0.2045 0.07 Uiso calc R 1 . .
C C92 1.2036(4) 0.2769(3) 0.2712(3) 0.0647(14) Uani d . 1 . .
H H92A 1.1567 0.2456 0.2987 0.078 Uiso calc R 1 . .
H H92B 1.2427 0.2955 0.2987 0.078 Uiso calc R 1 . .
C C93 1.2609(4) 0.2283(3) 0.2295(3) 0.0633(14) Uani d . 1 . .
H H93A 1.3068 0.2596 0.201 0.076 Uiso calc R 1 . .
H H93B 1.2216 0.2079 0.203 0.076 Uiso calc R 1 . .
C C94 1.3090(4) 0.1640(3) 0.2656(3) 0.0774(17) Uani d . 1 . .
H H94A 1.2631 0.1321 0.2934 0.093 Uiso calc R 1 . .
H H94B 1.3475 0.1843 0.2927 0.093 Uiso calc R 1 . .
C C95 1.3685(5) 0.1157(4) 0.2231(4) 0.100(2) Uani d . 1 . .
H H95A 1.3311 0.0953 0.1961 0.15 Uiso calc R 1 . .
H H95B 1.3964 0.0746 0.2493 0.15 Uiso calc R 1 . .
H H95C 1.4161 0.1463 0.1968 0.15 Uiso calc R 1 . .
C C96 0.3806(3) 0.6108(3) 0.4046(2) 0.0553(12) Uani d . 1 . .
H H96A 0.4235 0.6376 0.3703 0.066 Uiso calc R 1 . .
H H96B 0.3921 0.626 0.4448 0.066 Uiso calc R 1 . .
C C97 0.2845(4) 0.6327(3) 0.3934(2) 0.0606(13) Uani d . 1 . .
C C98 0.2576(4) 0.7072(3) 0.3890(3) 0.0674(14) Uani d . 1 . .
H H98 0.2996 0.7434 0.3938 0.081 Uiso calc R 1 . .
C C99 0.1723(5) 0.7296(4) 0.3779(3) 0.0898(19) Uani d . 1 . .
H H99 0.155 0.7808 0.3752 0.108 Uiso calc R 1 . .
C C100 0.1117(5) 0.6782(5) 0.3706(3) 0.093(2) Uani d . 1 . .
H H100 0.0519 0.6938 0.3632 0.112 Uiso calc R 1 . .
C C101 0.1358(5) 0.6057(5) 0.3737(3) 0.090(2) Uani d . 1 . .
H H101 0.0936 0.5709 0.3666 0.108 Uiso calc R 1 . .
C C102 0.2230(4) 0.5802(4) 0.3873(3) 0.0746(16) Uani d . 1 . .
H H102 0.2387 0.5285 0.3921 0.09 Uiso calc R 1 . .
C C103 0.7599(4) 0.3436(3) 0.4330(2) 0.0578(13) Uani d . 1 . .
H H10A 0.7465 0.333 0.3918 0.069 Uiso calc R 1 . .
H H10B 0.7203 0.3123 0.4664 0.069 Uiso calc R 1 . .
C C104 0.8571(4) 0.3245(3) 0.4396(3) 0.0605(13) Uani d . 1 . .
H H10C 0.871 0.3366 0.4803 0.073 Uiso calc R 1 . .
H H10D 0.8967 0.3547 0.4054 0.073 Uiso calc R 1 . .
C C105 0.8764(4) 0.2412(3) 0.4365(3) 0.0747(16) Uani d . 1 . .
H H10E 0.8387 0.2121 0.4724 0.09 Uiso calc R 1 . .
H H10F 0.8565 0.2293 0.3974 0.09 Uiso calc R 1 . .
C C106 0.9730(4) 0.2157(3) 0.4378(3) 0.0703(15) Uani d . 1 . .
H H10G 0.9922 0.225 0.4779 0.084 Uiso calc R 1 . .
H H10H 1.0114 0.246 0.403 0.084 Uiso calc R 1 . .
C C107 0.9891(5) 0.1349(3) 0.4318(4) 0.094(2) Uani d . 1 . .
H H10I 0.9512 0.1054 0.4674 0.113 Uiso calc R 1 . .
H H10J 0.9665 0.126 0.3927 0.113 Uiso calc R 1 . .
C C108 1.0834(4) 0.1039(3) 0.4304(3) 0.0765(17) Uani d . 1 . .
H H10K 1.105 0.1089 0.4707 0.092 Uiso calc R 1 . .
H H10L 1.1227 0.1348 0.3965 0.092 Uiso calc R 1 . .
C C109 1.0959(5) 0.0238(4) 0.4201(4) 0.099(2) Uani d . 1 . .
H H10M 1.0528 -0.0064 0.4519 0.119 Uiso calc R 1 . .
H H10N 1.0788 0.0197 0.3782 0.119 Uiso calc R 1 . .
C C110 1.1881(5) -0.0101(4) 0.4234(4) 0.108(2) Uani d . 1 . .
H H11S 1.2322 0.0198 0.3931 0.162 Uiso calc R 1 . .
H H11T 1.1888 -0.061 0.4131 0.162 Uiso calc R 1 . .
H H11U 1.2038 -0.0116 0.466 0.162 Uiso calc R 1 . .
C C111 0.9547(5) 0.5172(5) 0.4915(4) 0.107(2) Uani d . 1 . .
H H11A 0.9088 0.4779 0.4969 0.129 Uiso calc R 1 . .
H H11B 0.962 0.5411 0.4469 0.129 Uiso calc R 1 . .
C C113 0.6497(14) 0.4719(10) 0.2289(11) 0.315(10) Uani d D 1 . .
H H11E 0.6366 0.4682 0.1859 0.378 Uiso calc R 1 . .
H H11F 0.5998 0.4461 0.258 0.378 Uiso calc R 1 . .
C C114 0.6360(14) 0.5509(10) 0.2354(11) 0.315(10) Uani d D 1 . .
H H11G 0.6839 0.5759 0.2039 0.378 Uiso calc R 1 . .
H H11H 0.6553 0.5541 0.2768 0.378 Uiso calc R 1 . .
C C115 0.3388(9) 0.8433(6) 0.2422(7) 0.274(11) Uani d D 1 . .
H H11I 0.316 0.843 0.2874 0.329 Uiso calc R 1 . .
H H11J 0.3785 0.8868 0.2285 0.329 Uiso calc R 1 . .
C C116 0.2684(12) 0.8513(7) 0.2094(8) 0.308(13) Uani d D 1 . .
H H11K 0.2266 0.809 0.223 0.369 Uiso calc R 1 . .
H H11L 0.2894 0.8535 0.1638 0.369 Uiso calc R 1 . .
Cl Cl8 0.4132(3) 1.0718(2) 0.4618(3) 0.270(3) Uani d D 1 . .
Cl Cl9 0.2326(3) 1.2575(2) 0.4749(2) 0.2115(18) Uani d . 1 . .
C C118 0.3530(8) 1.1606(6) 0.4405(7) 0.242(6) Uani d DU 1 . .
H H11M 0.396 1.2021 0.4274 0.291 Uiso calc R 1 . .
H H11N 0.317 1.1575 0.4058 0.291 Uiso calc R 1 . .
C C119 0.2934(11) 1.1713(10) 0.4989(7) 0.243(6) Uani d DU 1 . .
H H11O 0.3291 1.1765 0.5332 0.291 Uiso calc R 1 . .
H H11P 0.2513 1.1293 0.5128 0.291 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl7 C117 . 1.809(9) ?
Cl2 C112 . 1.800(9) ?
C112 C117 . 1.456(9) ?
C112 H11X . 0.99 ?
C112 H11Y . 0.99 ?
C117 H11C . 0.99 ?
C117 H11D . 0.99 ?
Cl1 C111 . 1.771(8) ?
Cl3 C113 . 1.50(2) ?
Cl4 C114 . 1.66(2) ?
Cl5 C115 . 1.818(9) ?
Cl6 C116 . 1.816(10) ?
O1 C3 . 1.393(5) ?
O1 C36 . 1.411(5) ?
O2 C6 . 1.389(5) ?
O2 C43 . 1.426(6) ?
O3 C10 . 1.391(5) ?
O3 C51 . 1.421(5) ?
O4 C13 . 1.364(5) ?
O4 C58 . 1.427(5) ?
O5 C17 . 1.383(5) ?
O5 C66 . 1.426(5) ?
O6 C20 . 1.373(5) ?
O6 C73 . 1.437(5) ?
O7 C24 . 1.381(6) ?
O7 C81 . 1.403(6) ?
O8 C27 . 1.394(5) ?
O8 C88 . 1.410(5) ?
O9 C31 . 1.389(6) ?
O9 C96 . 1.412(5) ?
O10 C34 . 1.384(6) ?
O10 C103 . 1.429(5) ?
C1 C2 . 1.382(6) ?
C1 C6 . 1.399(6) ?
C1 C35 . 1.514(6) ?
C2 C3 . 1.382(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.371(6) ?
C4 C5 . 1.408(6) ?
C4 C7 . 1.525(6) ?
C5 C6 . 1.385(6) ?
C5 H5 . 0.95 ?
C7 C8 . 1.507(6) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.370(6) ?
C8 C13 . 1.400(6) ?
C9 C10 . 1.397(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.388(6) ?
C11 C12 . 1.404(6) ?
C11 C14 . 1.488(6) ?
C12 C13 . 1.370(6) ?
C12 H12 . 0.95 ?
C14 C15 . 1.507(6) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.380(6) ?
C15 C20 . 1.404(6) ?
C16 C17 . 1.380(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.401(6) ?
C18 C19 . 1.378(6) ?
C18 C21 . 1.525(6) ?
C19 C20 . 1.397(6) ?
C19 H19 . 0.95 ?
C21 C22 . 1.505(7) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.387(6) ?
C22 C27 . 1.407(6) ?
C23 C24 . 1.382(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.408(6) ?
C25 C26 . 1.396(7) ?
C25 C28 . 1.496(7) ?
C26 C27 . 1.370(7) ?
C26 H26 . 0.95 ?
C28 C29 . 1.498(7) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C34 . 1.386(7) ?
C29 C30 . 1.396(7) ?
C30 C31 . 1.376(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.392(6) ?
C32 C33 . 1.387(7) ?
C32 C35 . 1.494(7) ?
C33 C34 . 1.388(7) ?
C33 H33 . 0.95 ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 C37 . 1.515(6) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 C42 . 1.367(7) ?
C37 C38 . 1.381(6) ?
C38 C39 . 1.386(7) ?
C38 H38 . 0.95 ?
C39 C40 . 1.368(8) ?
C39 H39 . 0.95 ?
C40 C41 . 1.373(7) ?
C40 H40 . 0.95 ?
C41 C42 . 1.406(7) ?
C41 H41 . 0.95 ?
C42 H42 . 0.95 ?
C43 C44 . 1.519(7) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C45 . 1.517(7) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 C46 . 1.523(7) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 C47 . 1.516(8) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.502(9) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.552(10) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.461(9) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.489(6) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C57 . 1.380(7) ?
C52 C53 . 1.403(6) ?
C53 C54 . 1.402(7) ?
C53 H53 . 0.95 ?
C54 C55 . 1.368(7) ?
C54 H54 . 0.95 ?
C55 C56 . 1.376(7) ?
C55 H55 . 0.95 ?
C56 C57 . 1.403(6) ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C58 C59 . 1.518(6) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C59 C60 . 1.527(7) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 C61 . 1.510(6) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 C62 . 1.521(7) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 C63 . 1.520(7) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 C64 . 1.504(8) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 C65 . 1.522(8) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 C67 . 1.503(6) ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
C67 C72 . 1.374(7) ?
C67 C68 . 1.389(7) ?
C68 C69 . 1.383(7) ?
C68 H68 . 0.95 ?
C69 C70 . 1.367(8) ?
C69 H69 . 0.95 ?
C70 C71 . 1.360(8) ?
C70 H70 . 0.95 ?
C71 C72 . 1.411(7) ?
C71 H71 . 0.95 ?
C72 H72 . 0.95 ?
C73 C74 . 1.504(6) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 C75 . 1.527(6) ?
C74 H74A . 0.99 ?
C74 H74B . 0.99 ?
C75 C76 . 1.528(6) ?
C75 H75A . 0.99 ?
C75 H75B . 0.99 ?
C76 C77 . 1.513(6) ?
C76 H76A . 0.99 ?
C76 H76B . 0.99 ?
C77 C78 . 1.512(7) ?
C77 H77A . 0.99 ?
C77 H77B . 0.99 ?
C78 C79 . 1.522(7) ?
C78 H78A . 0.99 ?
C78 H78B . 0.99 ?
C79 C80 . 1.505(8) ?
C79 H79A . 0.99 ?
C79 H79B . 0.99 ?
C80 H80A . 0.98 ?
C80 H80B . 0.98 ?
C80 H80C . 0.98 ?
C81 C82 . 1.512(7) ?
C81 H81A . 0.99 ?
C81 H81B . 0.99 ?
C82 C83 . 1.373(7) ?
C82 C87 . 1.396(7) ?
C83 C84 . 1.395(8) ?
C83 H83 . 0.95 ?
C84 C85 . 1.364(9) ?
C84 H84 . 0.95 ?
C85 C86 . 1.374(8) ?
C85 H85 . 0.95 ?
C86 C87 . 1.389(7) ?
C86 H86 . 0.95 ?
C87 H87 . 0.95 ?
C88 C89 . 1.512(7) ?
C88 H88A . 0.99 ?
C88 H88B . 0.99 ?
C89 C90 . 1.507(7) ?
C89 H89A . 0.99 ?
C89 H89B . 0.99 ?
C90 C91 . 1.506(7) ?
C90 H90A . 0.99 ?
C90 H90B . 0.99 ?
C91 C92 . 1.510(7) ?
C91 H91A . 0.99 ?
C91 H91B . 0.99 ?
C92 C93 . 1.514(7) ?
C92 H92A . 0.99 ?
C92 H92B . 0.99 ?
C93 C94 . 1.514(7) ?
C93 H93A . 0.99 ?
C93 H93B . 0.99 ?
C94 C95 . 1.535(8) ?
C94 H94A . 0.99 ?
C94 H94B . 0.99 ?
C95 H95A . 0.98 ?
C95 H95B . 0.98 ?
C95 H95C . 0.98 ?
C96 C97 . 1.513(7) ?
C96 H96A . 0.99 ?
C96 H96B . 0.99 ?
C97 C102 . 1.379(8) ?
C97 C98 . 1.386(7) ?
C98 C99 . 1.359(8) ?
C98 H98 . 0.95 ?
C99 C100 . 1.363(10) ?
C99 H99 . 0.95 ?
C100 C101 . 1.342(9) ?
C100 H100 . 0.95 ?
C101 C102 . 1.415(9) ?
C101 H101 . 0.95 ?
C102 H102 . 0.95 ?
C103 C104 . 1.496(7) ?
C103 H10A . 0.99 ?
C103 H10B . 0.99 ?
C104 C105 . 1.534(7) ?
C104 H10C . 0.99 ?
C104 H10D . 0.99 ?
C105 C106 . 1.496(8) ?
C105 H10E . 0.99 ?
C105 H10F . 0.99 ?
C106 C107 . 1.497(8) ?
C106 H10G . 0.99 ?
C106 H10H . 0.99 ?
C107 C108 . 1.490(8) ?
C107 H10I . 0.99 ?
C107 H10J . 0.99 ?
C108 C109 . 1.501(8) ?
C108 H10K . 0.99 ?
C108 H10L . 0.99 ?
C109 C110 . 1.487(9) ?
C109 H10M . 0.99 ?
C109 H10N . 0.99 ?
C110 H11S . 0.98 ?
C110 H11T . 0.98 ?
C110 H11U . 0.98 ?
C111 C111 2_766 1.531(14) ?
C111 H11A . 0.99 ?
C111 H11B . 0.99 ?
C113 C114 . 1.463(10) ?
C113 H11E . 0.99 ?
C113 H11F . 0.99 ?
C114 H11G . 0.99 ?
C114 H11H . 0.99 ?
C115 C116 . 1.337(13) ?
C115 H11I . 0.99 ?
C115 H11J . 0.99 ?
C116 H11K . 0.99 ?
C116 H11L . 0.99 ?
Cl8 C118 . 1.840(9) ?
Cl9 C119 . 1.817(19) ?
C118 C119 . 1.476(9) ?
C118 H11M . 0.99 ?
C118 H11N . 0.99 ?
C119 H11O . 0.99 ?
C119 H11P . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C117 C112 Cl2 . . 110.0(8) ?
C117 C112 H11X . . 109.7 ?
Cl2 C112 H11X . . 109.7 ?
C117 C112 H11Y . . 109.7 ?
Cl2 C112 H11Y . . 109.7 ?
H11X C112 H11Y . . 108.2 ?
C112 C117 Cl7 . . 104.0(8) ?
C112 C117 H11C . . 111.0 ?
Cl7 C117 H11C . . 111.0 ?
C112 C117 H11D . . 111.0 ?
Cl7 C117 H11D . . 111.0 ?
H11C C117 H11D . . 109.0 ?
C3 O1 C36 . . 117.3(3) ?
C6 O2 C43 . . 116.8(3) ?
C10 O3 C51 . . 116.5(3) ?
C13 O4 C58 . . 116.9(3) ?
C17 O5 C66 . . 116.1(3) ?
C20 O6 C73 . . 117.6(3) ?
C24 O7 C81 . . 117.7(4) ?
C27 O8 C88 . . 117.3(4) ?
C31 O9 C96 . . 117.3(4) ?
C34 O10 C103 . . 117.0(4) ?
C2 C1 C6 . . 118.5(4) ?
C2 C1 C35 . . 118.8(4) ?
C6 C1 C35 . . 122.6(4) ?
C1 C2 C3 . . 121.3(4) ?
C1 C2 H2 . . 119.3 ?
C3 C2 H2 . . 119.3 ?
C4 C3 C2 . . 121.0(4) ?
C4 C3 O1 . . 115.7(4) ?
C2 C3 O1 . . 123.3(4) ?
C3 C4 C5 . . 118.3(4) ?
C3 C4 C7 . . 121.4(4) ?
C5 C4 C7 . . 120.2(4) ?
C6 C5 C4 . . 120.8(4) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C5 C6 O2 . . 123.4(4) ?
C5 C6 C1 . . 120.1(4) ?
O2 C6 C1 . . 116.5(4) ?
C8 C7 C4 . . 111.0(3) ?
C8 C7 H7A . . 109.4 ?
C4 C7 H7A . . 109.4 ?
C8 C7 H7B . . 109.4 ?
C4 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
C9 C8 C13 . . 118.8(4) ?
C9 C8 C7 . . 120.8(4) ?
C13 C8 C7 . . 120.4(4) ?
C8 C9 C10 . . 122.0(4) ?
C8 C9 H9 . . 119.0 ?
C10 C9 H9 . . 119.0 ?
C11 C10 O3 . . 116.7(4) ?
C11 C10 C9 . . 119.9(4) ?
O3 C10 C9 . . 123.5(4) ?
C10 C11 C12 . . 117.3(4) ?
C10 C11 C14 . . 122.2(4) ?
C12 C11 C14 . . 120.5(4) ?
C13 C12 C11 . . 122.9(4) ?
C13 C12 H12 . . 118.5 ?
C11 C12 H12 . . 118.5 ?
O4 C13 C12 . . 124.2(4) ?
O4 C13 C8 . . 116.6(4) ?
C12 C13 C8 . . 119.1(4) ?
C11 C14 C15 . . 111.2(4) ?
C11 C14 H14A . . 109.4 ?
C15 C14 H14A . . 109.4 ?
C11 C14 H14B . . 109.4 ?
C15 C14 H14B . . 109.4 ?
H14A C14 H14B . . 108.0 ?
C16 C15 C20 . . 118.9(4) ?
C16 C15 C14 . . 119.3(4) ?
C20 C15 C14 . . 121.7(4) ?
C15 C16 C17 . . 121.8(4) ?
C15 C16 H16 . . 119.1 ?
C17 C16 H16 . . 119.1 ?
C16 C17 O5 . . 123.1(4) ?
C16 C17 C18 . . 119.7(4) ?
O5 C17 C18 . . 117.2(4) ?
C19 C18 C17 . . 119.0(4) ?
C19 C18 C21 . . 119.8(4) ?
C17 C18 C21 . . 121.2(4) ?
C18 C19 C20 . . 121.4(4) ?
C18 C19 H19 . . 119.3 ?
C20 C19 H19 . . 119.3 ?
O6 C20 C19 . . 124.2(4) ?
O6 C20 C15 . . 116.6(4) ?
C19 C20 C15 . . 119.2(4) ?
C22 C21 C18 . . 112.4(4) ?
C22 C21 H21A . . 109.1 ?
C18 C21 H21A . . 109.1 ?
C22 C21 H21B . . 109.1 ?
C18 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.9 ?
C23 C22 C27 . . 117.5(4) ?
C23 C22 C21 . . 120.2(4) ?
C27 C22 C21 . . 122.2(4) ?
C24 C23 C22 . . 121.6(4) ?
C24 C23 H23 . . 119.2 ?
C22 C23 H23 . . 119.2 ?
O7 C24 C23 . . 122.9(4) ?
O7 C24 C25 . . 116.2(4) ?
C23 C24 C25 . . 120.8(4) ?
C26 C25 C24 . . 117.3(5) ?
C26 C25 C28 . . 120.8(4) ?
C24 C25 C28 . . 121.8(4) ?
C27 C26 C25 . . 121.7(4) ?
C27 C26 H26 . . 119.1 ?
C25 C26 H26 . . 119.1 ?
C26 C27 O8 . . 123.0(4) ?
C26 C27 C22 . . 121.1(4) ?
O8 C27 C22 . . 115.9(4) ?
C25 C28 C29 . . 111.8(4) ?
C25 C28 H28A . . 109.3 ?
C29 C28 H28A . . 109.3 ?
C25 C28 H28B . . 109.3 ?
C29 C28 H28B . . 109.3 ?
H28A C28 H28B . . 107.9 ?
C34 C29 C30 . . 117.7(4) ?
C34 C29 C28 . . 122.0(4) ?
C30 C29 C28 . . 120.2(4) ?
C31 C30 C29 . . 121.8(4) ?
C31 C30 H30 . . 119.1 ?
C29 C30 H30 . . 119.1 ?
C30 C31 O9 . . 122.6(4) ?
C30 C31 C32 . . 120.4(4) ?
O9 C31 C32 . . 116.9(4) ?
C33 C32 C31 . . 117.9(5) ?
C33 C32 C35 . . 119.8(4) ?
C31 C32 C35 . . 122.2(4) ?
C32 C33 C34 . . 121.6(4) ?
C32 C33 H33 . . 119.2 ?
C34 C33 H33 . . 119.2 ?
O10 C34 C29 . . 116.7(4) ?
O10 C34 C33 . . 122.9(4) ?
C29 C34 C33 . . 120.5(4) ?
C32 C35 C1 . . 111.8(4) ?
C32 C35 H35A . . 109.3 ?
C1 C35 H35A . . 109.3 ?
C32 C35 H35B . . 109.3 ?
C1 C35 H35B . . 109.3 ?
H35A C35 H35B . . 107.9 ?
O1 C36 C37 . . 109.3(4) ?
O1 C36 H36A . . 109.8 ?
C37 C36 H36A . . 109.8 ?
O1 C36 H36B . . 109.8 ?
C37 C36 H36B . . 109.8 ?
H36A C36 H36B . . 108.3 ?
C42 C37 C38 . . 119.5(5) ?
C42 C37 C36 . . 121.7(4) ?
C38 C37 C36 . . 118.6(4) ?
C37 C38 C39 . . 120.6(5) ?
C37 C38 H38 . . 119.7 ?
C39 C38 H38 . . 119.7 ?
C40 C39 C38 . . 120.0(5) ?
C40 C39 H39 . . 120.0 ?
C38 C39 H39 . . 120.0 ?
C39 C40 C41 . . 120.0(5) ?
C39 C40 H40 . . 120.0 ?
C41 C40 H40 . . 120.0 ?
C40 C41 C42 . . 120.0(5) ?
C40 C41 H41 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C37 C42 C41 . . 119.9(5) ?
C37 C42 H42 . . 120.1 ?
C41 C42 H42 . . 120.1 ?
O2 C43 C44 . . 108.9(4) ?
O2 C43 H43A . . 109.9 ?
C44 C43 H43A . . 109.9 ?
O2 C43 H43B . . 109.9 ?
C44 C43 H43B . . 109.9 ?
H43A C43 H43B . . 108.3 ?
C45 C44 C43 . . 111.4(4) ?
C45 C44 H44A . . 109.4 ?
C43 C44 H44A . . 109.4 ?
C45 C44 H44B . . 109.4 ?
C43 C44 H44B . . 109.4 ?
H44A C44 H44B . . 108.0 ?
C44 C45 C46 . . 113.9(4) ?
C44 C45 H45A . . 108.8 ?
C46 C45 H45A . . 108.8 ?
C44 C45 H45B . . 108.8 ?
C46 C45 H45B . . 108.8 ?
H45A C45 H45B . . 107.7 ?
C47 C46 C45 . . 113.7(5) ?
C47 C46 H46A . . 108.8 ?
C45 C46 H46A . . 108.8 ?
C47 C46 H46B . . 108.8 ?
C45 C46 H46B . . 108.8 ?
H46A C46 H46B . . 107.7 ?
C48 C47 C46 . . 115.2(6) ?
C48 C47 H47A . . 108.5 ?
C46 C47 H47A . . 108.5 ?
C48 C47 H47B . . 108.5 ?
C46 C47 H47B . . 108.5 ?
H47A C47 H47B . . 107.5 ?
C47 C48 C49 . . 116.3(7) ?
C47 C48 H48A . . 108.2 ?
C49 C48 H48A . . 108.2 ?
C47 C48 H48B . . 108.2 ?
C49 C48 H48B . . 108.2 ?
H48A C48 H48B . . 107.4 ?
C50 C49 C48 . . 115.2(10) ?
C50 C49 H49A . . 108.5 ?
C48 C49 H49A . . 108.5 ?
C50 C49 H49B . . 108.5 ?
C48 C49 H49B . . 108.5 ?
H49A C49 H49B . . 107.5 ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
O3 C51 C52 . . 110.0(4) ?
O3 C51 H51A . . 109.7 ?
C52 C51 H51A . . 109.7 ?
O3 C51 H51B . . 109.7 ?
C52 C51 H51B . . 109.7 ?
H51A C51 H51B . . 108.2 ?
C57 C52 C53 . . 118.5(4) ?
C57 C52 C51 . . 124.3(4) ?
C53 C52 C51 . . 117.1(4) ?
C54 C53 C52 . . 120.5(5) ?
C54 C53 H53 . . 119.8 ?
C52 C53 H53 . . 119.8 ?
C55 C54 C53 . . 120.1(5) ?
C55 C54 H54 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C54 C55 C56 . . 120.1(5) ?
C54 C55 H55 . . 119.9 ?
C56 C55 H55 . . 119.9 ?
C55 C56 C57 . . 120.4(5) ?
C55 C56 H56 . . 119.8 ?
C57 C56 H56 . . 119.8 ?
C52 C57 C56 . . 120.5(4) ?
C52 C57 H57 . . 119.8 ?
C56 C57 H57 . . 119.8 ?
O4 C58 C59 . . 109.2(4) ?
O4 C58 H58A . . 109.8 ?
C59 C58 H58A . . 109.8 ?
O4 C58 H58B . . 109.8 ?
C59 C58 H58B . . 109.8 ?
H58A C58 H58B . . 108.3 ?
C58 C59 C60 . . 109.4(4) ?
C58 C59 H59A . . 109.8 ?
C60 C59 H59A . . 109.8 ?
C58 C59 H59B . . 109.8 ?
C60 C59 H59B . . 109.8 ?
H59A C59 H59B . . 108.2 ?
C61 C60 C59 . . 114.2(4) ?
C61 C60 H60A . . 108.7 ?
C59 C60 H60A . . 108.7 ?
C61 C60 H60B . . 108.7 ?
C59 C60 H60B . . 108.7 ?
H60A C60 H60B . . 107.6 ?
C60 C61 C62 . . 112.3(5) ?
C60 C61 H61A . . 109.1 ?
C62 C61 H61A . . 109.1 ?
C60 C61 H61B . . 109.1 ?
C62 C61 H61B . . 109.1 ?
H61A C61 H61B . . 107.9 ?
C63 C62 C61 . . 115.3(5) ?
C63 C62 H62A . . 108.5 ?
C61 C62 H62A . . 108.5 ?
C63 C62 H62B . . 108.5 ?
C61 C62 H62B . . 108.5 ?
H62A C62 H62B . . 107.5 ?
C64 C63 C62 . . 113.7(5) ?
C64 C63 H63A . . 108.8 ?
C62 C63 H63A . . 108.8 ?
C64 C63 H63B . . 108.8 ?
C62 C63 H63B . . 108.8 ?
H63A C63 H63B . . 107.7 ?
C63 C64 C65 . . 114.2(6) ?
C63 C64 H64A . . 108.7 ?
C65 C64 H64A . . 108.7 ?
C63 C64 H64B . . 108.7 ?
C65 C64 H64B . . 108.7 ?
H64A C64 H64B . . 107.6 ?
C64 C65 H65A . . 109.5 ?
C64 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C64 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
O5 C66 C67 . . 110.5(4) ?
O5 C66 H66A . . 109.5 ?
C67 C66 H66A . . 109.5 ?
O5 C66 H66B . . 109.5 ?
C67 C66 H66B . . 109.5 ?
H66A C66 H66B . . 108.1 ?
C72 C67 C68 . . 120.0(4) ?
C72 C67 C66 . . 122.4(4) ?
C68 C67 C66 . . 117.6(4) ?
C69 C68 C67 . . 120.4(5) ?
C69 C68 H68 . . 119.8 ?
C67 C68 H68 . . 119.8 ?
C70 C69 C68 . . 119.6(5) ?
C70 C69 H69 . . 120.2 ?
C68 C69 H69 . . 120.2 ?
C71 C70 C69 . . 120.8(5) ?
C71 C70 H70 . . 119.6 ?
C69 C70 H70 . . 119.6 ?
C70 C71 C72 . . 120.4(5) ?
C70 C71 H71 . . 119.8 ?
C72 C71 H71 . . 119.8 ?
C67 C72 C71 . . 118.8(5) ?
C67 C72 H72 . . 120.6 ?
C71 C72 H72 . . 120.6 ?
O6 C73 C74 . . 107.7(3) ?
O6 C73 H73A . . 110.2 ?
C74 C73 H73A . . 110.2 ?
O6 C73 H73B . . 110.2 ?
C74 C73 H73B . . 110.2 ?
H73A C73 H73B . . 108.5 ?
C73 C74 C75 . . 112.1(4) ?
C73 C74 H74A . . 109.2 ?
C75 C74 H74A . . 109.2 ?
C73 C74 H74B . . 109.2 ?
C75 C74 H74B . . 109.2 ?
H74A C74 H74B . . 107.9 ?
C74 C75 C76 . . 113.4(4) ?
C74 C75 H75A . . 108.9 ?
C76 C75 H75A . . 108.9 ?
C74 C75 H75B . . 108.9 ?
C76 C75 H75B . . 108.9 ?
H75A C75 H75B . . 107.7 ?
C77 C76 C75 . . 113.0(4) ?
C77 C76 H76A . . 109.0 ?
C75 C76 H76A . . 109.0 ?
C77 C76 H76B . . 109.0 ?
C75 C76 H76B . . 109.0 ?
H76A C76 H76B . . 107.8 ?
C78 C77 C76 . . 114.8(4) ?
C78 C77 H77A . . 108.6 ?
C76 C77 H77A . . 108.6 ?
C78 C77 H77B . . 108.6 ?
C76 C77 H77B . . 108.6 ?
H77A C77 H77B . . 107.5 ?
C77 C78 C79 . . 113.1(5) ?
C77 C78 H78A . . 109.0 ?
C79 C78 H78A . . 109.0 ?
C77 C78 H78B . . 109.0 ?
C79 C78 H78B . . 109.0 ?
H78A C78 H78B . . 107.8 ?
C80 C79 C78 . . 115.6(5) ?
C80 C79 H79A . . 108.4 ?
C78 C79 H79A . . 108.4 ?
C80 C79 H79B . . 108.4 ?
C78 C79 H79B . . 108.4 ?
H79A C79 H79B . . 107.4 ?
C79 C80 H80A . . 109.5 ?
C79 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
C79 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
O7 C81 C82 . . 110.4(4) ?
O7 C81 H81A . . 109.6 ?
C82 C81 H81A . . 109.6 ?
O7 C81 H81B . . 109.6 ?
C82 C81 H81B . . 109.6 ?
H81A C81 H81B . . 108.1 ?
C83 C82 C87 . . 120.0(5) ?
C83 C82 C81 . . 118.7(5) ?
C87 C82 C81 . . 121.3(5) ?
C82 C83 C84 . . 119.7(6) ?
C82 C83 H83 . . 120.1 ?
C84 C83 H83 . . 120.1 ?
C85 C84 C83 . . 120.3(6) ?
C85 C84 H84 . . 119.8 ?
C83 C84 H84 . . 119.8 ?
C84 C85 C86 . . 120.3(6) ?
C84 C85 H85 . . 119.9 ?
C86 C85 H85 . . 119.9 ?
C85 C86 C87 . . 120.2(6) ?
C85 C86 H86 . . 119.9 ?
C87 C86 H86 . . 119.9 ?
C86 C87 C82 . . 119.3(5) ?
C86 C87 H87 . . 120.3 ?
C82 C87 H87 . . 120.3 ?
O8 C88 C89 . . 108.9(4) ?
O8 C88 H88A . . 109.9 ?
C89 C88 H88A . . 109.9 ?
O8 C88 H88B . . 109.9 ?
C89 C88 H88B . . 109.9 ?
H88A C88 H88B . . 108.3 ?
C90 C89 C88 . . 112.3(4) ?
C90 C89 H89A . . 109.1 ?
C88 C89 H89A . . 109.1 ?
C90 C89 H89B . . 109.1 ?
C88 C89 H89B . . 109.1 ?
H89A C89 H89B . . 107.9 ?
C91 C90 C89 . . 115.7(4) ?
C91 C90 H90A . . 108.3 ?
C89 C90 H90A . . 108.3 ?
C91 C90 H90B . . 108.3 ?
C89 C90 H90B . . 108.3 ?
H90A C90 H90B . . 107.4 ?
C90 C91 C92 . . 114.9(5) ?
C90 C91 H91A . . 108.6 ?
C92 C91 H91A . . 108.6 ?
C90 C91 H91B . . 108.6 ?
C92 C91 H91B . . 108.6 ?
H91A C91 H91B . . 107.5 ?
C91 C92 C93 . . 115.3(5) ?
C91 C92 H92A . . 108.5 ?
C93 C92 H92A . . 108.5 ?
C91 C92 H92B . . 108.5 ?
C93 C92 H92B . . 108.5 ?
H92A C92 H92B . . 107.5 ?
C92 C93 C94 . . 113.8(5) ?
C92 C93 H93A . . 108.8 ?
C94 C93 H93A . . 108.8 ?
C92 C93 H93B . . 108.8 ?
C94 C93 H93B . . 108.8 ?
H93A C93 H93B . . 107.7 ?
C93 C94 C95 . . 113.6(5) ?
C93 C94 H94A . . 108.8 ?
C95 C94 H94A . . 108.8 ?
C93 C94 H94B . . 108.8 ?
C95 C94 H94B . . 108.8 ?
H94A C94 H94B . . 107.7 ?
C94 C95 H95A . . 109.5 ?
C94 C95 H95B . . 109.5 ?
H95A C95 H95B . . 109.5 ?
C94 C95 H95C . . 109.5 ?
H95A C95 H95C . . 109.5 ?
H95B C95 H95C . . 109.5 ?
O9 C96 C97 . . 111.5(4) ?
O9 C96 H96A . . 109.3 ?
C97 C96 H96A . . 109.3 ?
O9 C96 H96B . . 109.3 ?
C97 C96 H96B . . 109.3 ?
H96A C96 H96B . . 108.0 ?
C102 C97 C98 . . 119.3(5) ?
C102 C97 C96 . . 121.4(5) ?
C98 C97 C96 . . 119.2(5) ?
C99 C98 C97 . . 121.2(6) ?
C99 C98 H98 . . 119.4 ?
C97 C98 H98 . . 119.4 ?
C98 C99 C100 . . 119.9(6) ?
C98 C99 H99 . . 120.1 ?
C100 C99 H99 . . 120.1 ?
C101 C100 C99 . . 120.5(7) ?
C101 C100 H100 . . 119.8 ?
C99 C100 H100 . . 119.8 ?
C100 C101 C102 . . 121.2(7) ?
C100 C101 H101 . . 119.4 ?
C102 C101 H101 . . 119.4 ?
C97 C102 C101 . . 117.8(6) ?
C97 C102 H102 . . 121.1 ?
C101 C102 H102 . . 121.1 ?
O10 C103 C104 . . 110.4(4) ?
O10 C103 H10A . . 109.6 ?
C104 C103 H10A . . 109.6 ?
O10 C103 H10B . . 109.6 ?
C104 C103 H10B . . 109.6 ?
H10A C103 H10B . . 108.1 ?
C103 C104 C105 . . 110.4(4) ?
C103 C104 H10C . . 109.6 ?
C105 C104 H10C . . 109.6 ?
C103 C104 H10D . . 109.6 ?
C105 C104 H10D . . 109.6 ?
H10C C104 H10D . . 108.1 ?
C106 C105 C104 . . 115.9(5) ?
C106 C105 H10E . . 108.3 ?
C104 C105 H10E . . 108.3 ?
C106 C105 H10F . . 108.3 ?
C104 C105 H10F . . 108.3 ?
H10E C105 H10F . . 107.4 ?
C105 C106 C107 . . 114.0(5) ?
C105 C106 H10G . . 108.8 ?
C107 C106 H10G . . 108.8 ?
C105 C106 H10H . . 108.8 ?
C107 C106 H10H . . 108.8 ?
H10G C106 H10H . . 107.7 ?
C108 C107 C106 . . 118.6(6) ?
C108 C107 H10I . . 107.7 ?
C106 C107 H10I . . 107.7 ?
C108 C107 H10J . . 107.7 ?
C106 C107 H10J . . 107.7 ?
H10I C107 H10J . . 107.1 ?
C107 C108 C109 . . 116.0(6) ?
C107 C108 H10K . . 108.3 ?
C109 C108 H10K . . 108.3 ?
C107 C108 H10L . . 108.3 ?
C109 C108 H10L . . 108.3 ?
H10K C108 H10L . . 107.4 ?
C110 C109 C108 . . 117.0(6) ?
C110 C109 H10M . . 108.0 ?
C108 C109 H10M . . 108.0 ?
C110 C109 H10N . . 108.0 ?
C108 C109 H10N . . 108.0 ?
H10M C109 H10N . . 107.3 ?
C109 C110 H11S . . 109.5 ?
C109 C110 H11T . . 109.5 ?
H11S C110 H11T . . 109.5 ?
C109 C110 H11U . . 109.5 ?
H11S C110 H11U . . 109.5 ?
H11T C110 H11U . . 109.5 ?
C111 C111 Cl1 2_766 . 108.5(6) ?
C111 C111 H11A 2_766 . 110.0 ?
Cl1 C111 H11A . . 110.0 ?
C111 C111 H11B 2_766 . 110.0 ?
Cl1 C111 H11B . . 110.0 ?
H11A C111 H11B . . 108.4 ?
C114 C113 Cl3 . . 129.0(17) ?
C114 C113 H11E . . 105.0 ?
Cl3 C113 H11E . . 105.0 ?
C114 C113 H11F . . 105.0 ?
Cl3 C113 H11F . . 105.0 ?
H11E C113 H11F . . 105.9 ?
C113 C114 Cl4 . . 134.3(17) ?
C113 C114 H11G . . 103.6 ?
Cl4 C114 H11G . . 103.6 ?
C113 C114 H11H . . 103.6 ?
Cl4 C114 H11H . . 103.6 ?
H11G C114 H11H . . 105.3 ?
C116 C115 Cl5 . . 113.4(10) ?
C116 C115 H11I . . 108.9 ?
Cl5 C115 H11I . . 108.9 ?
C116 C115 H11J . . 108.9 ?
Cl5 C115 H11J . . 108.9 ?
H11I C115 H11J . . 107.7 ?
C115 C116 Cl6 . . 105.5(8) ?
C115 C116 H11K . . 110.6 ?
Cl6 C116 H11K . . 110.6 ?
C115 C116 H11L . . 110.6 ?
Cl6 C116 H11L . . 110.6 ?
H11K C116 H11L . . 108.8 ?
C119 C118 Cl8 . . 103.9(11) ?
C119 C118 H11M . . 111.0 ?
Cl8 C118 H11M . . 111.0 ?
C119 C118 H11N . . 111.0 ?
Cl8 C118 H11N . . 111.0 ?
H11M C118 H11N . . 109.0 ?
C118 C119 Cl9 . . 102.4(11) ?
C118 C119 H11O . . 111.3 ?
Cl9 C119 H11O . . 111.3 ?
C118 C119 H11P . . 111.3 ?
Cl9 C119 H11P . . 111.3 ?
H11O C119 H11P . . 109.2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl2 C112 C117 Cl7 . . . . -178.0(8) ?
C6 C1 C2 C3 . . . . 0.2(7) ?
C35 C1 C2 C3 . . . . 177.1(4) ?
C1 C2 C3 C4 . . . . -0.4(7) ?
C1 C2 C3 O1 . . . . -179.3(4) ?
C36 O1 C3 C4 . . . . -174.8(4) ?
C36 O1 C3 C2 . . . . 4.2(6) ?
C2 C3 C4 C5 . . . . 0.9(7) ?
O1 C3 C4 C5 . . . . 179.8(4) ?
C2 C3 C4 C7 . . . . -177.3(4) ?
O1 C3 C4 C7 . . . . 1.6(6) ?
C3 C4 C5 C6 . . . . -1.1(7) ?
C7 C4 C5 C6 . . . . 177.2(4) ?
C4 C5 C6 O2 . . . . -178.2(4) ?
C4 C5 C6 C1 . . . . 0.9(7) ?
C43 O2 C6 C5 . . . . -0.4(7) ?
C43 O2 C6 C1 . . . . -179.5(4) ?
C2 C1 C6 C5 . . . . -0.4(7) ?
C35 C1 C6 C5 . . . . -177.2(4) ?
C2 C1 C6 O2 . . . . 178.7(4) ?
C35 C1 C6 O2 . . . . 1.9(7) ?
C3 C4 C7 C8 . . . . 85.3(5) ?
C5 C4 C7 C8 . . . . -92.9(5) ?
C4 C7 C8 C9 . . . . -89.2(5) ?
C4 C7 C8 C13 . . . . 89.6(5) ?
C13 C8 C9 C10 . . . . 0.7(6) ?
C7 C8 C9 C10 . . . . 179.4(4) ?
C51 O3 C10 C11 . . . . -174.0(4) ?
C51 O3 C10 C9 . . . . 6.1(6) ?
C8 C9 C10 C11 . . . . 0.5(6) ?
C8 C9 C10 O3 . . . . -179.6(4) ?
O3 C10 C11 C12 . . . . 178.9(3) ?
C9 C10 C11 C12 . . . . -1.2(6) ?
O3 C10 C11 C14 . . . . 1.6(6) ?
C9 C10 C11 C14 . . . . -178.5(4) ?
C10 C11 C12 C13 . . . . 0.7(6) ?
C14 C11 C12 C13 . . . . 178.1(4) ?
C58 O4 C13 C12 . . . . -1.4(6) ?
C58 O4 C13 C8 . . . . 178.5(4) ?
C11 C12 C13 O4 . . . . -179.6(4) ?
C11 C12 C13 C8 . . . . 0.5(6) ?
C9 C8 C13 O4 . . . . 178.9(3) ?
C7 C8 C13 O4 . . . . 0.2(6) ?
C9 C8 C13 C12 . . . . -1.2(6) ?
C7 C8 C13 C12 . . . . -179.9(4) ?
C10 C11 C14 C15 . . . . 89.3(5) ?
C12 C11 C14 C15 . . . . -88.0(5) ?
C11 C14 C15 C16 . . . . -86.9(5) ?
C11 C14 C15 C20 . . . . 90.4(5) ?
C20 C15 C16 C17 . . . . -0.4(7) ?
C14 C15 C16 C17 . . . . 177.0(4) ?
C15 C16 C17 O5 . . . . -179.2(4) ?
C15 C16 C17 C18 . . . . 0.2(7) ?
C66 O5 C17 C16 . . . . 7.5(6) ?
C66 O5 C17 C18 . . . . -171.9(4) ?
C16 C17 C18 C19 . . . . 0.2(7) ?
O5 C17 C18 C19 . . . . 179.7(4) ?
C16 C17 C18 C21 . . . . -177.9(4) ?
O5 C17 C18 C21 . . . . 1.6(6) ?
C17 C18 C19 C20 . . . . -0.5(7) ?
C21 C18 C19 C20 . . . . 177.6(4) ?
C73 O6 C20 C19 . . . . 11.4(6) ?
C73 O6 C20 C15 . . . . -168.5(4) ?
C18 C19 C20 O6 . . . . -179.6(4) ?
C18 C19 C20 C15 . . . . 0.3(7) ?
C16 C15 C20 O6 . . . . -179.9(4) ?
C14 C15 C20 O6 . . . . 2.8(6) ?
C16 C15 C20 C19 . . . . 0.1(7) ?
C14 C15 C20 C19 . . . . -177.2(4) ?
C19 C18 C21 C22 . . . . -90.3(5) ?
C17 C18 C21 C22 . . . . 87.8(5) ?
C18 C21 C22 C23 . . . . -91.5(5) ?
C18 C21 C22 C27 . . . . 86.1(5) ?
C27 C22 C23 C24 . . . . 0.2(7) ?
C21 C22 C23 C24 . . . . 177.9(4) ?
C81 O7 C24 C23 . . . . 10.1(7) ?
C81 O7 C24 C25 . . . . -169.9(4) ?
C22 C23 C24 O7 . . . . -178.9(4) ?
C22 C23 C24 C25 . . . . 1.1(7) ?
O7 C24 C25 C26 . . . . 178.5(4) ?
C23 C24 C25 C26 . . . . -1.4(7) ?
O7 C24 C25 C28 . . . . 3.5(7) ?
C23 C24 C25 C28 . . . . -176.5(4) ?
C24 C25 C26 C27 . . . . 0.5(7) ?
C28 C25 C26 C27 . . . . 175.6(4) ?
C25 C26 C27 O8 . . . . -178.9(4) ?
C25 C26 C27 C22 . . . . 0.8(7) ?
C88 O8 C27 C26 . . . . 3.1(6) ?
C88 O8 C27 C22 . . . . -176.6(4) ?
C23 C22 C27 C26 . . . . -1.1(6) ?
C21 C22 C27 C26 . . . . -178.7(4) ?
C23 C22 C27 O8 . . . . 178.6(4) ?
C21 C22 C27 O8 . . . . 1.0(6) ?
C26 C25 C28 C29 . . . . -84.5(5) ?
C24 C25 C28 C29 . . . . 90.4(5) ?
C25 C28 C29 C34 . . . . 89.2(5) ?
C25 C28 C29 C30 . . . . -88.3(5) ?
C34 C29 C30 C31 . . . . -0.3(7) ?
C28 C29 C30 C31 . . . . 177.3(4) ?
C29 C30 C31 O9 . . . . -179.6(4) ?
C29 C30 C31 C32 . . . . 2.1(7) ?
C96 O9 C31 C30 . . . . 4.3(6) ?
C96 O9 C31 C32 . . . . -177.3(4) ?
C30 C31 C32 C33 . . . . -2.7(7) ?
O9 C31 C32 C33 . . . . 178.8(4) ?
C30 C31 C32 C35 . . . . -180.0(4) ?
O9 C31 C32 C35 . . . . 1.6(6) ?
C31 C32 C33 C34 . . . . 1.7(7) ?
C35 C32 C33 C34 . . . . 179.0(4) ?
C103 O10 C34 C29 . . . . -177.5(4) ?
C103 O10 C34 C33 . . . . 3.1(7) ?
C30 C29 C34 O10 . . . . 179.8(4) ?
C28 C29 C34 O10 . . . . 2.2(7) ?
C30 C29 C34 C33 . . . . -0.7(7) ?
C28 C29 C34 C33 . . . . -178.3(4) ?
C32 C33 C34 O10 . . . . 179.5(4) ?
C32 C33 C34 C29 . . . . 0.0(7) ?
C33 C32 C35 C1 . . . . -88.3(5) ?
C31 C32 C35 C1 . . . . 88.9(5) ?
C2 C1 C35 C32 . . . . -85.1(5) ?
C6 C1 C35 C32 . . . . 91.7(5) ?
C3 O1 C36 C37 . . . . -176.2(4) ?
O1 C36 C37 C42 . . . . 12.6(7) ?
O1 C36 C37 C38 . . . . -172.4(4) ?
C42 C37 C38 C39 . . . . -0.9(8) ?
C36 C37 C38 C39 . . . . -176.0(5) ?
C37 C38 C39 C40 . . . . 1.1(8) ?
C38 C39 C40 C41 . . . . -1.4(8) ?
C39 C40 C41 C42 . . . . 1.4(8) ?
C38 C37 C42 C41 . . . . 0.9(8) ?
C36 C37 C42 C41 . . . . 175.9(5) ?
C40 C41 C42 C37 . . . . -1.2(8) ?
C6 O2 C43 C44 . . . . 176.1(4) ?
O2 C43 C44 C45 . . . . 172.0(5) ?
C43 C44 C45 C46 . . . . 171.3(5) ?
C44 C45 C46 C47 . . . . 176.4(6) ?
C45 C46 C47 C48 . . . . 169.2(7) ?
C46 C47 C48 C49 . . . . 167.0(8) ?
C47 C48 C49 C50 . . . . 72.7(14) ?
C10 O3 C51 C52 . . . . -179.9(3) ?
O3 C51 C52 C57 . . . . 7.0(6) ?
O3 C51 C52 C53 . . . . -174.7(4) ?
C57 C52 C53 C54 . . . . 0.0(7) ?
C51 C52 C53 C54 . . . . -178.4(4) ?
C52 C53 C54 C55 . . . . -0.2(8) ?
C53 C54 C55 C56 . . . . 0.4(8) ?
C54 C55 C56 C57 . . . . -0.4(8) ?
C53 C52 C57 C56 . . . . 0.1(7) ?
C51 C52 C57 C56 . . . . 178.4(4) ?
C55 C56 C57 C52 . . . . 0.1(7) ?
C13 O4 C58 C59 . . . . -177.9(4) ?
O4 C58 C59 C60 . . . . 174.6(4) ?
C58 C59 C60 C61 . . . . 178.9(4) ?
C59 C60 C61 C62 . . . . -177.8(5) ?
C60 C61 C62 C63 . . . . -179.6(5) ?
C61 C62 C63 C64 . . . . -175.4(5) ?
C62 C63 C64 C65 . . . . -176.3(6) ?
C17 O5 C66 C67 . . . . -178.9(4) ?
O5 C66 C67 C72 . . . . 2.0(7) ?
O5 C66 C67 C68 . . . . -179.9(4) ?
C72 C67 C68 C69 . . . . -0.7(8) ?
C66 C67 C68 C69 . . . . -178.8(5) ?
C67 C68 C69 C70 . . . . 0.4(9) ?
C68 C69 C70 C71 . . . . -0.2(9) ?
C69 C70 C71 C72 . . . . 0.3(9) ?
C68 C67 C72 C71 . . . . 0.7(8) ?
C66 C67 C72 C71 . . . . 178.7(5) ?
C70 C71 C72 C67 . . . . -0.5(8) ?
C20 O6 C73 C74 . . . . 176.0(4) ?
O6 C73 C74 C75 . . . . 173.6(4) ?
C73 C74 C75 C76 . . . . -177.6(4) ?
C74 C75 C76 C77 . . . . 179.0(4) ?
C75 C76 C77 C78 . . . . -177.9(4) ?
C76 C77 C78 C79 . . . . -179.5(5) ?
C77 C78 C79 C80 . . . . -178.8(5) ?
C24 O7 C81 C82 . . . . 178.0(4) ?
O7 C81 C82 C83 . . . . 175.1(5) ?
O7 C81 C82 C87 . . . . -4.6(7) ?
C87 C82 C83 C84 . . . . -0.4(10) ?
C81 C82 C83 C84 . . . . 179.9(6) ?
C82 C83 C84 C85 . . . . 2.2(12) ?
C83 C84 C85 C86 . . . . -3.8(11) ?
C84 C85 C86 C87 . . . . 3.6(10) ?
C85 C86 C87 C82 . . . . -1.8(9) ?
C83 C82 C87 C86 . . . . 0.3(8) ?
C81 C82 C87 C86 . . . . 179.9(5) ?
C27 O8 C88 C89 . . . . 177.9(4) ?
O8 C88 C89 C90 . . . . 169.6(4) ?
C88 C89 C90 C91 . . . . 172.7(4) ?
C89 C90 C91 C92 . . . . 176.1(4) ?
C90 C91 C92 C93 . . . . 171.4(4) ?
C91 C92 C93 C94 . . . . 178.1(5) ?
C92 C93 C94 C95 . . . . -178.9(5) ?
C31 O9 C96 C97 . . . . 178.0(4) ?
O9 C96 C97 C102 . . . . 0.6(7) ?
O9 C96 C97 C98 . . . . -179.3(4) ?
C102 C97 C98 C99 . . . . -1.0(9) ?
C96 C97 C98 C99 . . . . 178.9(5) ?
C97 C98 C99 C100 . . . . -0.3(10) ?
C98 C99 C100 C101 . . . . -0.6(11) ?
C99 C100 C101 C102 . . . . 2.8(11) ?
C98 C97 C102 C101 . . . . 3.0(8) ?
C96 C97 C102 C101 . . . . -176.9(5) ?
C100 C101 C102 C97 . . . . -4.0(10) ?
C34 O10 C103 C104 . . . . 177.7(4) ?
O10 C103 C104 C105 . . . . 178.2(4) ?
C103 C104 C105 C106 . . . . 175.8(5) ?
C104 C105 C106 C107 . . . . -177.4(5) ?
C105 C106 C107 C108 . . . . 178.0(6) ?
C106 C107 C108 C109 . . . . -176.2(6) ?
C107 C108 C109 C110 . . . . -175.5(7) ?
Cl3 C113 C114 Cl4 . . . . -175.4(15) ?
Cl5 C115 C116 Cl6 . . . . 179.7(7) ?
Cl8 C118 C119 Cl9 . . . . -178.1(5) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl-sr
_database_code_depnum_ccdc_archive 'CCDC 1556928'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H140 O10'
_chemical_formula_weight         1622.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.045(10)
_cell_length_b                   21.347(5)
_cell_length_c                   23.043(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.773(7)
_cell_angle_gamma                90.00
_cell_volume                     20474(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3102
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      24.93

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7040
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9857
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            71278
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.03
_reflns_number_total             17960
_reflns_number_gt                5695
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00052(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17960
_refine_ls_number_parameters     1070
_refine_ls_number_restraints     435
_refine_ls_R_factor_all          0.2489
_refine_ls_R_factor_gt           0.1480
_refine_ls_wR_factor_ref         0.4289
_refine_ls_wR_factor_gt          0.3802
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
O1 O 0.25127(11) 0.30381(17) 0.17311(16) 0.0914(11) Uani 1 1 d . . .
O2 O 0.35264(12) 0.2398(2) 0.36555(18) 0.1071(13) Uani 1 1 d . . .
O3 O 0.24507(12) 0.53182(17) 0.16519(15) 0.0945(12) Uani 1 1 d . . .
O4 O 0.36445(13) 0.4196(2) 0.22149(19) 0.1145(14) Uani 1 1 d . . .
O5 O 0.22031(12) 0.62824(19) 0.35279(17) 0.1034(13) Uani 1 1 d . . .
O6 O 0.34557(12) 0.6233(2) 0.32898(17) 0.1061(13) Uani 1 1 d . . .
O7 O 0.21484(14) 0.4465(2) 0.4905(2) 0.1117(14) Uani 1 1 d . . .
O8 O 0.32582(11) 0.58822(18) 0.53105(15) 0.0901(11) Uani 1 1 d . . .
O9 O 0.22965(13) 0.25536(18) 0.37296(17) 0.1049(13) Uani 1 1 d . . .
O10 O 0.33221(13) 0.3413(2) 0.55581(18) 0.1129(14) Uani 1 1 d . . .
C1 C 0.29648(18) 0.2415(3) 0.3198(2) 0.0869(17) Uani 1 1 d . . .
C2 C 0.27138(15) 0.2577(2) 0.2733(2) 0.0845(16) Uani 1 1 d . . .
H2 H 0.2501 0.2483 0.2753 0.101 Uiso 1 1 calc R . .
C3 C 0.27627(17) 0.2882(2) 0.2221(2) 0.0879(17) Uani 1 1 d . . .
C4 C 0.30707(16) 0.3054(3) 0.2185(2) 0.0826(15) Uani 1 1 d . . .
C5 C 0.33208(16) 0.2885(3) 0.2664(3) 0.0973(18) Uani 1 1 d . . .
H5 H 0.3534 0.2989 0.2652 0.117 Uiso 1 1 calc R . .
C6 C 0.32753(19) 0.2566(3) 0.3170(2) 0.0937(18) Uani 1 1 d . . .
C7 C 0.31261(15) 0.3439(3) 0.1671(2) 0.0918(17) Uani 1 1 d . . .
H7A H 0.3347 0.3371 0.1631 0.110 Uiso 1 1 calc R . .
H7B H 0.2974 0.3310 0.1291 0.110 Uiso 1 1 calc R . .
C8 C 0.30779(18) 0.4117(3) 0.1790(2) 0.0900(17) Uani 1 1 d . . .
C9 C 0.27823(17) 0.4413(3) 0.1635(2) 0.0876(17) Uani 1 1 d . . .
H9 H 0.2600 0.4184 0.1417 0.105 Uiso 1 1 calc R . .
C10 C 0.27423(18) 0.5030(3) 0.1787(2) 0.0863(17) Uani 1 1 d . . .
C11 C 0.30032(19) 0.5403(3) 0.2074(2) 0.0871(16) Uani 1 1 d . . .
C12 C 0.32977(19) 0.5135(3) 0.2216(2) 0.0968(18) Uani 1 1 d . . .
H12 H 0.3479 0.5380 0.2410 0.116 Uiso 1 1 calc R . .
C13 C 0.3343(2) 0.4489(4) 0.2078(3) 0.107(2) Uani 1 1 d . . .
C14 C 0.29665(16) 0.6074(3) 0.2237(2) 0.1008(19) Uani 1 1 d . . .
H14A H 0.2793 0.6265 0.1920 0.121 Uiso 1 1 calc R . .
H14B H 0.3168 0.6299 0.2240 0.121 Uiso 1 1 calc R . .
C15 C 0.28894(18) 0.6177(2) 0.2846(2) 0.0890(17) Uani 1 1 d . . .
C16 C 0.25813(17) 0.6185(2) 0.2903(2) 0.0881(17) Uani 1 1 d . . .
H16 H 0.2409 0.6128 0.2555 0.106 Uiso 1 1 calc R . .
C17 C 0.25135(16) 0.6272(2) 0.3444(3) 0.0850(16) Uani 1 1 d . . .
C18 C 0.27592(16) 0.6367(2) 0.3974(2) 0.0859(16) Uani 1 1 d . . .
C19 C 0.30714(16) 0.6355(2) 0.3910(2) 0.0849(16) Uani 1 1 d . . .
H19 H 0.3243 0.6420 0.4256 0.102 Uiso 1 1 calc R . .
C20 C 0.31427(18) 0.6254(2) 0.3375(2) 0.0897(17) Uani 1 1 d . . .
C21 C 0.27022(15) 0.6426(3) 0.4591(2) 0.0890(16) Uani 1 1 d . . .
H21A H 0.2875 0.6684 0.4848 0.107 Uiso 1 1 calc R . .
H21B H 0.2495 0.6640 0.4561 0.107 Uiso 1 1 calc R . .
C22 C 0.26967(16) 0.5794(3) 0.4873(2) 0.0803(15) Uani 1 1 d . . .
C23 C 0.24212(16) 0.5438(3) 0.4782(2) 0.0894(16) Uani 1 1 d . . .
H23 H 0.2226 0.5620 0.4558 0.107 Uiso 1 1 calc R . .
C24 C 0.24095(18) 0.4835(3) 0.4992(3) 0.0907(17) Uani 1 1 d . . .
C25 C 0.26933(18) 0.4555(3) 0.5312(2) 0.0848(16) Uani 1 1 d . . .
C26 C 0.29799(17) 0.4902(3) 0.5423(2) 0.0902(18) Uani 1 1 d . . .
H26 H 0.3175 0.4719 0.5646 0.108 Uiso 1 1 calc R . .
C27 C 0.29795(17) 0.5522(3) 0.5203(2) 0.0812(15) Uani 1 1 d . . .
C28 C 0.27084(17) 0.3890(3) 0.5546(2) 0.105(2) Uani 1 1 d . . .
H28A H 0.2503 0.3787 0.5641 0.126 Uiso 1 1 calc R . .
H28B H 0.2881 0.3859 0.5922 0.126 Uiso 1 1 calc R . .
C29 C 0.2773(2) 0.3402(3) 0.5082(2) 0.0938(19) Uani 1 1 d . . .
C30 C 0.25059(16) 0.3211(2) 0.4627(2) 0.0880(16) Uani 1 1 d . . .
H30 H 0.2298 0.3371 0.4612 0.106 Uiso 1 1 calc R . .
C31 C 0.25498(17) 0.2781(3) 0.4194(2) 0.0863(16) Uani 1 1 d . . .
C32 C 0.28517(18) 0.2545(3) 0.4223(2) 0.0882(17) Uani 1 1 d . . .
C33 C 0.31137(15) 0.2751(3) 0.4674(2) 0.0901(16) Uani 1 1 d . . .
H33 H 0.3323 0.2597 0.4689 0.108 Uiso 1 1 calc R . .
C34 C 0.30729(17) 0.3177(3) 0.5100(2) 0.0875(16) Uani 1 1 d . . .
C35 C 0.29099(16) 0.2080(3) 0.3752(2) 0.0964(18) Uani 1 1 d . . .
H35A H 0.3100 0.1819 0.3935 0.116 Uiso 1 1 calc R . .
H35B H 0.2722 0.1798 0.3628 0.116 Uiso 1 1 calc R . .
C36 C 0.22016(16) 0.2907(3) 0.1759(2) 0.0917(17) Uani 1 1 d . . .
H36A H 0.2153 0.3141 0.2096 0.110 Uiso 1 1 calc R . .
H36B H 0.2182 0.2454 0.1833 0.110 Uiso 1 1 calc R . .
C37 C 0.19622(18) 0.3088(3) 0.1178(3) 0.0917(17) Uani 1 1 d . . .
C38 C 0.1651(2) 0.3146(4) 0.1160(3) 0.129(2) Uani 1 1 d . . .
H38 H 0.1580 0.3076 0.1513 0.155 Uiso 1 1 calc R . .
C39 C 0.1424(2) 0.3312(4) 0.0612(4) 0.148(3) Uani 1 1 d . . .
H39 H 0.1203 0.3362 0.0605 0.178 Uiso 1 1 calc R . .
C40 C 0.1519(3) 0.3398(3) 0.0114(4) 0.133(3) Uani 1 1 d . . .
H40 H 0.1367 0.3512 -0.0247 0.159 Uiso 1 1 calc R . .
C41 C 0.1835(2) 0.3323(3) 0.0117(3) 0.120(2) Uani 1 1 d . . .
H41 H 0.1902 0.3380 -0.0241 0.144 Uiso 1 1 calc R . .
C42 C 0.20523(17) 0.3165(3) 0.0641(3) 0.108(2) Uani 1 1 d . . .
H42 H 0.2271 0.3106 0.0640 0.129 Uiso 1 1 calc R . .
C43 C 0.3835(2) 0.2475(5) 0.3610(4) 0.155(3) Uani 1 1 d U . .
H43A H 0.3882 0.2924 0.3565 0.186 Uiso 1 1 calc R . .
H43B H 0.3869 0.2244 0.3258 0.186 Uiso 1 1 calc R . .
C44 C 0.40581(19) 0.2206(5) 0.4204(4) 0.190(3) Uani 1 1 d DU . .
H44A H 0.4021 0.2448 0.4547 0.228 Uiso 1 1 calc R . .
H44B H 0.3996 0.1767 0.4251 0.228 Uiso 1 1 calc R . .
C45 C 0.4413(2) 0.2224(6) 0.4231(5) 0.233(4) Uani 1 1 d DU . .
H45A H 0.4479 0.2646 0.4128 0.280 Uiso 1 1 calc R . .
H45B H 0.4468 0.1913 0.3954 0.280 Uiso 1 1 calc R . .
C46 C 0.4578(2) 0.2056(8) 0.4903(5) 0.279(5) Uani 1 1 d DU . .
H46A H 0.4523 0.2365 0.5182 0.335 Uiso 1 1 calc R . .
H46B H 0.4517 0.1631 0.5006 0.335 Uiso 1 1 calc R . .
C47 C 0.4941(2) 0.2090(9) 0.4908(6) 0.318(6) Uani 1 1 d DU . .
H47A H 0.5002 0.1733 0.4687 0.382 Uiso 1 1 calc R . .
H47B H 0.4990 0.2486 0.4725 0.382 Uiso 1 1 calc R . .
C48 C 0.5116(3) 0.2062(9) 0.5578(6) 0.360(6) Uani 1 1 d DU . .
H48A H 0.5031 0.1721 0.5784 0.432 Uiso 1 1 calc R . .
H48B H 0.5100 0.2464 0.5781 0.432 Uiso 1 1 calc R . .
C49 C 0.5467(3) 0.1927(9) 0.5555(8) 0.383(7) Uani 1 1 d DU . .
H49A H 0.5484 0.1877 0.5136 0.460 Uiso 1 1 calc R . .
H49B H 0.5615 0.2265 0.5751 0.460 Uiso 1 1 calc R . .
C50 C 0.5539(4) 0.1310(9) 0.5906(13) 0.436(10) Uani 1 1 d DU . .
H50A H 0.5760 0.1178 0.5926 0.654 Uiso 1 1 calc R . .
H50B H 0.5389 0.0987 0.5703 0.654 Uiso 1 1 calc R . .
H50C H 0.5515 0.1372 0.6314 0.654 Uiso 1 1 calc R . .
C51 C 0.21670(15) 0.4956(3) 0.1383(3) 0.0954(17) Uani 1 1 d U . .
H51A H 0.2154 0.4589 0.1638 0.115 Uiso 1 1 calc R . .
H51B H 0.2179 0.4803 0.0983 0.115 Uiso 1 1 calc R . .
C52 C 0.18772(16) 0.5354(3) 0.1319(3) 0.1109(19) Uani 1 1 d U . .
H52A H 0.1878 0.5690 0.1023 0.133 Uiso 1 1 calc R . .
H52B H 0.1883 0.5555 0.1709 0.133 Uiso 1 1 calc R . .
C53 C 0.1574(2) 0.4973(4) 0.1118(5) 0.162(3) Uani 1 1 d U . .
H53A H 0.1585 0.4610 0.1390 0.194 Uiso 1 1 calc R . .
H53B H 0.1557 0.4809 0.0709 0.194 Uiso 1 1 calc R . .
C54 C 0.1266(2) 0.5375(6) 0.1116(6) 0.240(4) Uani 1 1 d DU . .
H54A H 0.1308 0.5630 0.1487 0.289 Uiso 1 1 calc R . .
H54B H 0.1223 0.5666 0.0770 0.289 Uiso 1 1 calc R . .
C55 C 0.0965(3) 0.4967(8) 0.1077(7) 0.316(5) Uani 1 1 d DU . .
H55A H 0.0979 0.4623 0.0798 0.379 Uiso 1 1 calc R . .
H55B H 0.0780 0.5229 0.0867 0.379 Uiso 1 1 calc R . .
C56 C 0.0857(3) 0.4648(8) 0.1612(8) 0.368(6) Uani 1 1 d DU . .
H56A H 0.0850 0.4186 0.1569 0.442 Uiso 1 1 calc R . .
H56B H 0.1005 0.4758 0.2003 0.442 Uiso 1 1 calc R . .
C57 C 0.0516(4) 0.4920(9) 0.1560(9) 0.388(7) Uani 1 1 d DU . .
H57A H 0.0532 0.5358 0.1705 0.466 Uiso 1 1 calc R . .
H57B H 0.0390 0.4915 0.1136 0.466 Uiso 1 1 calc R . .
C58 C 0.0353(4) 0.4515(11) 0.1940(11) 0.417(9) Uani 1 1 d DU . .
H58A H 0.0130 0.4653 0.1885 0.626 Uiso 1 1 calc R . .
H58B H 0.0468 0.4555 0.2364 0.626 Uiso 1 1 calc R . .
H58C H 0.0356 0.4076 0.1817 0.626 Uiso 1 1 calc R . .
C59 C 0.3871(2) 0.4347(4) 0.2729(4) 0.144(3) Uani 1 1 d . . .
H59A H 0.3776 0.4304 0.3075 0.173 Uiso 1 1 calc R . .
H59B H 0.3934 0.4791 0.2706 0.173 Uiso 1 1 calc R . .
C60 C 0.4151(2) 0.3969(5) 0.2829(4) 0.137(3) Uani 1 1 d U . .
C61 C 0.4402(2) 0.4032(5) 0.3351(4) 0.152(3) Uani 1 1 d U . .
H61 H 0.4388 0.4354 0.3628 0.182 Uiso 1 1 calc R . .
C62 C 0.4669(2) 0.3647(6) 0.3483(5) 0.173(4) Uani 1 1 d U . .
H62 H 0.4827 0.3690 0.3853 0.207 Uiso 1 1 calc R . .
C63 C 0.4703(2) 0.3218(7) 0.3089(6) 0.201(5) Uani 1 1 d U . .
H63 H 0.4893 0.2973 0.3175 0.241 Uiso 1 1 calc R . .
C64 C 0.4477(2) 0.3112(6) 0.2564(5) 0.198(4) Uani 1 1 d U . .
H64 H 0.4503 0.2792 0.2293 0.237 Uiso 1 1 calc R . .
C65 C 0.4199(2) 0.3508(5) 0.2440(4) 0.145(3) Uani 1 1 d U . .
H65 H 0.4041 0.3450 0.2074 0.174 Uiso 1 1 calc R . .
C66 C 0.19413(18) 0.6213(3) 0.2992(3) 0.109(2) Uani 1 1 d . . .
H66A H 0.1947 0.5789 0.2820 0.131 Uiso 1 1 calc R . .
H66B H 0.1962 0.6526 0.2687 0.131 Uiso 1 1 calc R . .
C67 C 0.1636(2) 0.6307(4) 0.3160(3) 0.116(2) Uani 1 1 d U . .
C68 C 0.1373(3) 0.5858(6) 0.2968(6) 0.220(5) Uani 1 1 d U . .
H68 H 0.1403 0.5474 0.2781 0.264 Uiso 1 1 calc R . .
C69 C 0.1083(3) 0.6010(8) 0.3067(7) 0.243(6) Uani 1 1 d U . .
H69 H 0.0908 0.5730 0.2930 0.291 Uiso 1 1 calc R . .
C70 C 0.1034(3) 0.6532(9) 0.3347(5) 0.207(5) Uani 1 1 d U . .
H70 H 0.0829 0.6609 0.3417 0.248 Uiso 1 1 calc R . .
C71 C 0.1267(3) 0.6945(5) 0.3529(4) 0.166(4) Uani 1 1 d U . .
H71 H 0.1234 0.7316 0.3733 0.200 Uiso 1 1 calc R . .
C72 C 0.1553(2) 0.6820(4) 0.3416(3) 0.140(3) Uani 1 1 d U . .
H72 H 0.1714 0.7133 0.3532 0.168 Uiso 1 1 calc R . .
C73 C 0.37094(17) 0.6258(4) 0.3822(3) 0.121(2) Uani 1 1 d U . .
H73A H 0.3674 0.5946 0.4116 0.145 Uiso 1 1 calc R . .
H73B H 0.3720 0.6680 0.4005 0.145 Uiso 1 1 calc R . .
C74 C 0.40216(18) 0.6115(4) 0.3647(3) 0.140(2) Uani 1 1 d U . .
H74A H 0.4052 0.6424 0.3345 0.168 Uiso 1 1 calc R . .
H74B H 0.4008 0.5693 0.3464 0.168 Uiso 1 1 calc R . .
C75 C 0.43090(19) 0.6142(5) 0.4198(4) 0.154(3) Uani 1 1 d U . .
H75A H 0.4329 0.6571 0.4367 0.185 Uiso 1 1 calc R . .
H75B H 0.4272 0.5852 0.4509 0.185 Uiso 1 1 calc R . .
C76 C 0.4620(2) 0.5963(5) 0.4039(4) 0.168(3) Uani 1 1 d U . .
H76A H 0.4665 0.6273 0.3751 0.201 Uiso 1 1 calc R . .
H76B H 0.4593 0.5548 0.3841 0.201 Uiso 1 1 calc R . .
C77 C 0.4913(2) 0.5939(6) 0.4605(5) 0.193(3) Uani 1 1 d U . .
H77A H 0.4943 0.6356 0.4800 0.232 Uiso 1 1 calc R . .
H77B H 0.4868 0.5634 0.4897 0.232 Uiso 1 1 calc R . .
C78 C 0.5211(3) 0.5754(6) 0.4442(6) 0.221(4) Uani 1 1 d U . .
H78A H 0.5182 0.5324 0.4275 0.265 Uiso 1 1 calc R . .
H78B H 0.5240 0.6036 0.4119 0.265 Uiso 1 1 calc R . .
C79 C 0.5498(3) 0.5767(7) 0.4921(7) 0.253(5) Uani 1 1 d U . .
H79A H 0.5672 0.5522 0.4818 0.304 Uiso 1 1 calc R . .
H79B H 0.5460 0.5602 0.5298 0.304 Uiso 1 1 calc R . .
C80 C 0.5577(4) 0.6446(9) 0.4971(8) 0.327(8) Uani 1 1 d U . .
H80A H 0.5768 0.6513 0.5302 0.491 Uiso 1 1 calc R . .
H80B H 0.5395 0.6678 0.5049 0.491 Uiso 1 1 calc R . .
H80C H 0.5618 0.6593 0.4596 0.491 Uiso 1 1 calc R . .
C81 C 0.18470(19) 0.4726(4) 0.4562(4) 0.127(2) Uani 1 1 d . . .
H81A H 0.1862 0.4843 0.4154 0.152 Uiso 1 1 calc R . .
H81B H 0.1791 0.5104 0.4762 0.152 Uiso 1 1 calc R . .
C82 C 0.15932(19) 0.4210(4) 0.4530(4) 0.153(3) Uani 1 1 d . . .
H82A H 0.1576 0.4109 0.4940 0.183 Uiso 1 1 calc R . .
H82B H 0.1660 0.3826 0.4354 0.183 Uiso 1 1 calc R . .
C83 C 0.1234(2) 0.4449(7) 0.4108(8) 0.281(6) Uani 1 1 d DU . .
H83A H 0.1166 0.4843 0.4266 0.337 Uiso 1 1 calc R . .
H83B H 0.1241 0.4515 0.3686 0.337 Uiso 1 1 calc R . .
C84 C 0.1000(2) 0.3892(7) 0.4160(7) 0.299(6) Uani 1 1 d DU . .
H84A H 0.1064 0.3493 0.4004 0.358 Uiso 1 1 calc R . .
H84B H 0.0981 0.3833 0.4575 0.358 Uiso 1 1 calc R . .
C85 C 0.0702(2) 0.4166(6) 0.3754(9) 0.352(6) Uani 1 1 d DU . .
H85A H 0.0730 0.4253 0.3349 0.423 Uiso 1 1 calc R . .
H85B H 0.0636 0.4555 0.3923 0.423 Uiso 1 1 calc R . .
C86 C 0.0469(3) 0.3642(7) 0.3746(11) 0.402(7) Uani 1 1 d DU . .
H86A H 0.0530 0.3261 0.3557 0.482 Uiso 1 1 calc R . .
H86B H 0.0452 0.3540 0.4156 0.482 Uiso 1 1 calc R . .
C87 C 0.0163(3) 0.3920(9) 0.3373(13) 0.430(8) Uani 1 1 d DU . .
H87A H -0.0010 0.3900 0.3585 0.516 Uiso 1 1 calc R . .
H87B H 0.0091 0.3702 0.2982 0.516 Uiso 1 1 calc R . .
C88 C 0.0255(4) 0.4586(9) 0.3289(14) 0.485(11) Uani 1 1 d DU . .
H88A H 0.0160 0.4715 0.2874 0.727 Uiso 1 1 calc R . .
H88B H 0.0490 0.4619 0.3377 0.727 Uiso 1 1 calc R . .
H88C H 0.0176 0.4858 0.3563 0.727 Uiso 1 1 calc R . .
C89 C 0.35565(16) 0.5610(3) 0.5610(2) 0.0880(16) Uani 1 1 d . . .
H89A H 0.3593 0.5230 0.5390 0.106 Uiso 1 1 calc R . .
H89B H 0.3548 0.5481 0.6019 0.106 Uiso 1 1 calc R . .
C90 C 0.38219(18) 0.6042(4) 0.5653(3) 0.0934(18) Uani 1 1 d . . .
C91 C 0.4119(3) 0.5823(4) 0.5907(4) 0.139(3) Uani 1 1 d . . .
H91 H 0.4145 0.5402 0.6044 0.167 Uiso 1 1 calc R . .
C92 C 0.4396(2) 0.6215(6) 0.5974(4) 0.165(4) Uani 1 1 d . . .
H92 H 0.4606 0.6067 0.6166 0.198 Uiso 1 1 calc R . .
C93 C 0.4346(2) 0.6826(5) 0.5745(4) 0.139(3) Uani 1 1 d . . .
H93 H 0.4526 0.7092 0.5772 0.167 Uiso 1 1 calc R . .
C94 C 0.4057(2) 0.7039(4) 0.5497(3) 0.119(2) Uani 1 1 d . . .
H94 H 0.4030 0.7456 0.5348 0.143 Uiso 1 1 calc R . .
C95 C 0.37866(18) 0.6646(4) 0.5452(3) 0.108(2) Uani 1 1 d . . .
H95 H 0.3577 0.6805 0.5278 0.130 Uiso 1 1 calc R . .
C96 C 0.1979(2) 0.2804(5) 0.3675(4) 0.144(3) Uani 1 1 d U . .
H96A H 0.1899 0.2666 0.4020 0.173 Uiso 1 1 calc R . .
H96B H 0.1989 0.3267 0.3679 0.173 Uiso 1 1 calc R . .
C97 C 0.1777(3) 0.2607(5) 0.3160(5) 0.186(3) Uani 1 1 d U . .
H97A H 0.1710 0.2171 0.3210 0.224 Uiso 1 1 calc R . .
H97B H 0.1889 0.2613 0.2834 0.224 Uiso 1 1 calc R . .
C98 C 0.1472(3) 0.3036(5) 0.2982(5) 0.209(4) Uani 1 1 d U . .
H98A H 0.1382 0.3105 0.3332 0.250 Uiso 1 1 calc R . .
H98B H 0.1528 0.3448 0.2837 0.250 Uiso 1 1 calc R . .
C99 C 0.1223(3) 0.2679(6) 0.2467(6) 0.265(4) Uani 1 1 d DU . .
H99A H 0.1340 0.2483 0.2196 0.318 Uiso 1 1 calc R . .
H99B H 0.1123 0.2339 0.2649 0.318 Uiso 1 1 calc R . .
C100 C 0.0955(3) 0.3096(7) 0.2093(7) 0.315(5) Uani 1 1 d DU . .
H10P H 0.1057 0.3478 0.1983 0.377 Uiso 1 1 calc R . .
H10Q H 0.0818 0.3229 0.2356 0.377 Uiso 1 1 calc R . .
C101 C 0.0735(4) 0.2822(8) 0.1514(7) 0.344(6) Uani 1 1 d DU . .
H10G H 0.0789 0.2981 0.1148 0.413 Uiso 1 1 calc R . .
H10H H 0.0734 0.2358 0.1513 0.413 Uiso 1 1 calc R . .
C102 C 0.0418(3) 0.3097(8) 0.1595(10) 0.375(7) Uani 1 1 d DU . .
H10E H 0.0272 0.3231 0.1210 0.450 Uiso 1 1 calc R . .
H10F H 0.0454 0.3448 0.1885 0.450 Uiso 1 1 calc R . .
C103 C 0.0299(5) 0.2501(12) 0.1847(11) 0.459(10) Uani 1 1 d DU . .
H10A H 0.0097 0.2590 0.1951 0.688 Uiso 1 1 calc R . .
H10B H 0.0460 0.2364 0.2207 0.688 Uiso 1 1 calc R . .
H10C H 0.0265 0.2168 0.1544 0.688 Uiso 1 1 calc R . .
C104 C 0.3630(2) 0.3149(4) 0.5603(3) 0.139(3) Uani 1 1 d . . .
H10D H 0.3709 0.3284 0.5254 0.167 Uiso 1 1 calc R . .
H10I H 0.3613 0.2687 0.5593 0.167 Uiso 1 1 calc R . .
C105 C 0.38660(18) 0.3348(4) 0.6171(3) 0.184(4) Uani 1 1 d GU . .
C106 C 0.4154(2) 0.3023(4) 0.6363(5) 0.269(7) Uani 1 1 d GU . .
H106 H 0.4186 0.2645 0.6169 0.323 Uiso 1 1 calc R . .
C107 C 0.43945(19) 0.3252(5) 0.6838(5) 0.306(8) Uani 1 1 d GU . .
H107 H 0.4591 0.3030 0.6969 0.367 Uiso 1 1 calc R . .
C108 C 0.4347(2) 0.3805(6) 0.7122(4) 0.334(9) Uani 1 1 d GU . .
H108 H 0.4512 0.3961 0.7447 0.401 Uiso 1 1 calc R . .
C109 C 0.4059(2) 0.4130(5) 0.6931(4) 0.283(7) Uani 1 1 d GU . .
H109 H 0.4027 0.4508 0.7125 0.340 Uiso 1 1 calc R . .
C110 C 0.38186(17) 0.3901(5) 0.6455(4) 0.241(6) Uani 1 1 d GU . .
H110 H 0.3622 0.4123 0.6325 0.289 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C36 1.386(6) . ?
O1 C3 1.388(6) . ?
O2 C43 1.369(8) . ?
O2 C6 1.389(7) . ?
O3 C10 1.360(6) . ?
O3 C51 1.444(6) . ?
O4 C59 1.368(8) . ?
O4 C13 1.401(8) . ?
O5 C17 1.398(7) . ?
O5 C66 1.451(7) . ?
O6 C20 1.411(7) . ?
O6 C73 1.420(7) . ?
O7 C24 1.346(7) . ?
O7 C81 1.448(8) . ?
O8 C27 1.393(6) . ?
O8 C89 1.418(6) . ?
O9 C31 1.405(7) . ?
O9 C96 1.441(8) . ?
O10 C34 1.394(7) . ?
O10 C104 1.420(8) . ?
C1 C2 1.358(7) . ?
C1 C6 1.392(8) . ?
C1 C35 1.535(7) . ?
C2 C3 1.408(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(8) . ?
C4 C5 1.379(8) . ?
C4 C7 1.511(7) . ?
C5 C6 1.406(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.498(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.383(8) . ?
C8 C13 1.409(9) . ?
C9 C10 1.386(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(8) . ?
C11 C12 1.352(8) . ?
C11 C14 1.499(8) . ?
C12 C13 1.441(9) . ?
C12 H12 0.9500 . ?
C14 C15 1.538(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.366(8) . ?
C15 C20 1.422(8) . ?
C16 C17 1.364(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(7) . ?
C18 C19 1.390(7) . ?
C18 C21 1.508(7) . ?
C19 C20 1.362(8) . ?
C19 H19 0.9500 . ?
C21 C22 1.499(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.379(7) . ?
C22 C27 1.388(7) . ?
C23 C24 1.382(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(8) . ?
C25 C26 1.405(8) . ?
C25 C28 1.515(8) . ?
C26 C27 1.417(8) . ?
C26 H26 0.9500 . ?
C28 C29 1.569(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.367(8) . ?
C29 C30 1.406(8) . ?
C30 C31 1.403(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(8) . ?
C32 C33 1.396(7) . ?
C32 C35 1.538(7) . ?
C33 C34 1.380(8) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.516(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.338(9) . ?
C37 C42 1.396(8) . ?
C38 C39 1.430(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.326(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.565(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.514(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.571(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.562(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.537(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.553(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.536(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.485(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.507(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.581(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.546(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.579(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.553(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.524(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.419(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.383(11) . ?
C60 C61 1.403(10) . ?
C61 C62 1.381(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.323(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.363(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.431(11) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.475(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.335(10) . ?
C67 C68 1.464(12) . ?
C68 C69 1.362(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.332(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.319(14) . ?
C70 H70 0.9500 . ?
C71 C72 1.349(11) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.530(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.532(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.525(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.566(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.479(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.434(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.485(18) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.541(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.682(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.581(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.5001(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.5003(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.5000(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.5002(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.452(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.347(9) . ?
C90 C95 1.365(9) . ?
C91 C92 1.434(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.403(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.310(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.419(9) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.348(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.565(12) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.580(14) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.533(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.543(5) . ?
C100 H10P 0.9900 . ?
C100 H10Q 0.9900 . ?
C101 C102 1.539(5) . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C102 C103 1.540(5) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 C105 1.499(8) . ?
C104 H10D 0.9900 . ?
C104 H10I 0.9900 . ?
C105 C106 1.3900 . ?
C105 C110 1.3900 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O1 C3 118.2(5) . . ?
C43 O2 C6 118.6(6) . . ?
C10 O3 C51 119.1(5) . . ?
C59 O4 C13 120.4(6) . . ?
C17 O5 C66 116.3(5) . . ?
C20 O6 C73 115.5(5) . . ?
C24 O7 C81 117.0(6) . . ?
C27 O8 C89 119.5(5) . . ?
C31 O9 C96 118.2(5) . . ?
C34 O10 C104 115.8(5) . . ?
C2 C1 C6 119.1(5) . . ?
C2 C1 C35 121.0(6) . . ?
C6 C1 C35 119.9(6) . . ?
C1 C2 C3 121.3(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
O1 C3 C4 116.0(5) . . ?
O1 C3 C2 122.8(6) . . ?
C4 C3 C2 121.2(5) . . ?
C5 C4 C3 116.3(5) . . ?
C5 C4 C7 121.6(6) . . ?
C3 C4 C7 122.1(5) . . ?
C4 C5 C6 123.0(6) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
O2 C6 C1 117.6(5) . . ?
O2 C6 C5 123.2(7) . . ?
C1 C6 C5 119.2(6) . . ?
C8 C7 C4 109.0(4) . . ?
C8 C7 H7A 109.9 . . ?
C4 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C4 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C13 116.6(6) . . ?
C9 C8 C7 123.7(6) . . ?
C13 C8 C7 119.8(7) . . ?
C8 C9 C10 122.3(6) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
O3 C10 C9 122.6(7) . . ?
O3 C10 C11 115.8(6) . . ?
C9 C10 C11 121.6(6) . . ?
C12 C11 C10 117.7(6) . . ?
C12 C11 C14 119.7(6) . . ?
C10 C11 C14 122.6(6) . . ?
C11 C12 C13 121.5(7) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
O4 C13 C8 116.6(7) . . ?
O4 C13 C12 123.2(7) . . ?
C8 C13 C12 120.2(7) . . ?
C11 C14 C15 115.2(4) . . ?
C11 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C11 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 117.9(6) . . ?
C16 C15 C14 122.0(6) . . ?
C20 C15 C14 120.1(6) . . ?
C15 C16 C17 121.9(6) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 O5 124.3(6) . . ?
C16 C17 C18 121.6(6) . . ?
O5 C17 C18 114.2(5) . . ?
C19 C18 C17 115.9(5) . . ?
C19 C18 C21 119.8(5) . . ?
C17 C18 C21 124.2(6) . . ?
C20 C19 C18 123.2(6) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C19 C20 O6 125.1(6) . . ?
C19 C20 C15 119.6(7) . . ?
O6 C20 C15 115.4(5) . . ?
C22 C21 C18 111.0(4) . . ?
C22 C21 H21A 109.4 . . ?
C18 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C18 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C27 117.0(6) . . ?
C23 C22 C21 122.5(6) . . ?
C27 C22 C21 120.3(6) . . ?
C22 C23 C24 124.5(6) . . ?
C22 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
O7 C24 C23 126.7(7) . . ?
O7 C24 C25 114.5(6) . . ?
C23 C24 C25 118.7(6) . . ?
C24 C25 C26 118.9(6) . . ?
C24 C25 C28 122.9(6) . . ?
C26 C25 C28 118.2(6) . . ?
C25 C26 C27 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 O8 117.5(5) . . ?
C22 C27 C26 120.5(6) . . ?
O8 C27 C26 122.0(6) . . ?
C25 C28 C29 112.3(4) . . ?
C25 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C25 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C34 C29 C30 120.5(5) . . ?
C34 C29 C28 122.9(6) . . ?
C30 C29 C28 116.5(7) . . ?
C31 C30 C29 119.1(6) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 O9 116.7(5) . . ?
C30 C31 O9 123.3(6) . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 C35 121.5(5) . . ?
C33 C32 C35 118.9(6) . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C29 C34 C33 120.0(6) . . ?
C29 C34 O10 115.7(6) . . ?
C33 C34 O10 124.3(6) . . ?
C1 C35 C32 112.0(4) . . ?
C1 C35 H35A 109.2 . . ?
C32 C35 H35A 109.2 . . ?
C1 C35 H35B 109.2 . . ?
C32 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O1 C36 C37 110.8(5) . . ?
O1 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C42 117.7(6) . . ?
C38 C37 C36 120.1(6) . . ?
C42 C37 C36 122.1(7) . . ?
C37 C38 C39 120.2(7) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.5(8) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 119.2(8) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C37 121.9(7) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
O2 C43 C44 106.3(7) . . ?
O2 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
O2 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C45 C44 C43 114.5(8) . . ?
C45 C44 H44A 108.6 . . ?
C43 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 103.4(7) . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
C46 C45 H45B 111.1 . . ?
H45A C45 H45B 109.0 . . ?
C47 C46 C45 101.3(7) . . ?
C47 C46 H46A 111.5 . . ?
C45 C46 H46A 111.5 . . ?
C47 C46 H46B 111.5 . . ?
C45 C46 H46B 111.5 . . ?
H46A C46 H46B 109.3 . . ?
C48 C47 C46 103.9(8) . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C47 C48 C49 101.9(8) . . ?
C47 C48 H48A 111.4 . . ?
C49 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
C49 C48 H48B 111.4 . . ?
H48A C48 H48B 109.3 . . ?
C50 C49 C48 101.9(9) . . ?
C50 C49 H49A 111.4 . . ?
C48 C49 H49A 111.4 . . ?
C50 C49 H49B 111.4 . . ?
C48 C49 H49B 111.4 . . ?
H49A C49 H49B 109.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C51 C52 109.5(5) . . ?
O3 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
O3 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 111.1(6) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 111.5(8) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C55 C54 C53 112.6(10) . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 C56 127.4(11) . . ?
C54 C55 H55A 105.5 . . ?
C56 C55 H55A 105.5 . . ?
C54 C55 H55B 105.5 . . ?
C56 C55 H55B 105.5 . . ?
H55A C55 H55B 106.0 . . ?
C57 C56 C55 103.7(8) . . ?
C57 C56 H56A 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C57 C56 H56B 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C58 C57 C56 107.9(9) . . ?
C58 C57 H57A 110.1 . . ?
C56 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
C56 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O4 C59 C60 113.4(7) . . ?
O4 C59 H59A 108.9 . . ?
C60 C59 H59A 108.9 . . ?
O4 C59 H59B 108.9 . . ?
C60 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C65 C60 C61 114.4(9) . . ?
C65 C60 C59 124.1(8) . . ?
C61 C60 C59 121.5(9) . . ?
C62 C61 C60 123.2(10) . . ?
C62 C61 H61 118.4 . . ?
C60 C61 H61 118.4 . . ?
C63 C62 C61 119.4(11) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C64 123.1(12) . . ?
C62 C63 H63 118.4 . . ?
C64 C63 H63 118.4 . . ?
C63 C64 C65 116.7(10) . . ?
C63 C64 H64 121.7 . . ?
C65 C64 H64 121.7 . . ?
C60 C65 C64 123.2(9) . . ?
C60 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
O5 C66 C67 108.2(6) . . ?
O5 C66 H66A 110.1 . . ?
C67 C66 H66A 110.1 . . ?
O5 C66 H66B 110.1 . . ?
C67 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
C72 C67 C68 113.3(9) . . ?
C72 C67 C66 125.8(8) . . ?
C68 C67 C66 120.3(8) . . ?
C69 C68 C67 117.7(12) . . ?
C69 C68 H68 121.1 . . ?
C67 C68 H68 121.1 . . ?
C70 C69 C68 123.0(14) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C71 C70 C69 120.8(14) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 117.6(13) . . ?
C70 C71 H71 121.2 . . ?
C72 C71 H71 121.2 . . ?
C67 C72 C71 127.5(10) . . ?
C67 C72 H72 116.3 . . ?
C71 C72 H72 116.3 . . ?
O6 C73 C74 107.4(6) . . ?
O6 C73 H73A 110.2 . . ?
C74 C73 H73A 110.2 . . ?
O6 C73 H73B 110.2 . . ?
C74 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
C73 C74 C75 110.6(6) . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C76 C75 C74 111.4(7) . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 C77 112.2(8) . . ?
C75 C76 H76A 109.2 . . ?
C77 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
C77 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C78 C77 C76 111.2(10) . . ?
C78 C77 H77A 109.4 . . ?
C76 C77 H77A 109.4 . . ?
C78 C77 H77B 109.4 . . ?
C76 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C79 C78 C77 115.7(12) . . ?
C79 C78 H78A 108.4 . . ?
C77 C78 H78A 108.4 . . ?
C79 C78 H78B 108.4 . . ?
C77 C78 H78B 108.4 . . ?
H78A C78 H78B 107.4 . . ?
C78 C79 C80 102.3(14) . . ?
C78 C79 H79A 111.3 . . ?
C80 C79 H79A 111.3 . . ?
C78 C79 H79B 111.3 . . ?
C80 C79 H79B 111.3 . . ?
H79A C79 H79B 109.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O7 C81 C82 106.0(7) . . ?
O7 C81 H81A 110.5 . . ?
C82 C81 H81A 110.5 . . ?
O7 C81 H81B 110.5 . . ?
C82 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
C81 C82 C83 110.3(8) . . ?
C81 C82 H82A 109.6 . . ?
C83 C82 H82A 109.6 . . ?
C81 C82 H82B 109.6 . . ?
C83 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
C84 C83 C82 103.7(10) . . ?
C84 C83 H83A 111.0 . . ?
C82 C83 H83A 111.0 . . ?
C84 C83 H83B 111.0 . . ?
C82 C83 H83B 111.0 . . ?
H83A C83 H83B 109.0 . . ?
C85 C84 C83 96.8(7) . . ?
C85 C84 H84A 112.4 . . ?
C83 C84 H84A 112.4 . . ?
C85 C84 H84B 112.4 . . ?
C83 C84 H84B 112.4 . . ?
H84A C84 H84B 109.9 . . ?
C84 C85 C86 100.36(10) . . ?
C84 C85 H85A 111.7 . . ?
C86 C85 H85A 111.7 . . ?
C84 C85 H85B 111.7 . . ?
C86 C85 H85B 111.7 . . ?
H85A C85 H85B 109.5 . . ?
C87 C86 C85 101.46(10) . . ?
C87 C86 H86A 111.5 . . ?
C85 C86 H86A 111.5 . . ?
C87 C86 H86B 111.5 . . ?
C85 C86 H86B 111.5 . . ?
H86A C86 H86B 109.3 . . ?
C86 C87 C88 103.10(10) . . ?
C86 C87 H87A 111.1 . . ?
C88 C87 H87A 111.1 . . ?
C86 C87 H87B 111.1 . . ?
C88 C87 H87B 111.1 . . ?
H87A C87 H87B 109.1 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O8 C89 C90 111.8(5) . . ?
O8 C89 H89A 109.3 . . ?
C90 C89 H89A 109.3 . . ?
O8 C89 H89B 109.3 . . ?
C90 C89 H89B 109.3 . . ?
H89A C89 H89B 107.9 . . ?
C91 C90 C95 119.1(7) . . ?
C91 C90 C89 116.8(7) . . ?
C95 C90 C89 124.0(7) . . ?
C90 C91 C92 121.1(8) . . ?
C90 C91 H91 119.5 . . ?
C92 C91 H91 119.5 . . ?
C93 C92 C91 117.2(8) . . ?
C93 C92 H92 121.4 . . ?
C91 C92 H92 121.4 . . ?
C94 C93 C92 121.8(8) . . ?
C94 C93 H93 119.1 . . ?
C92 C93 H93 119.1 . . ?
C93 C94 C95 119.7(8) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C90 C95 C94 121.0(7) . . ?
C90 C95 H95 119.5 . . ?
C94 C95 H95 119.5 . . ?
C97 C96 O9 110.3(7) . . ?
C97 C96 H96A 109.6 . . ?
O9 C96 H96A 109.6 . . ?
C97 C96 H96B 109.6 . . ?
O9 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
C96 C97 C98 111.0(9) . . ?
C96 C97 H97A 109.4 . . ?
C98 C97 H97A 109.4 . . ?
C96 C97 H97B 109.4 . . ?
C98 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
C99 C98 C97 106.1(9) . . ?
C99 C98 H98A 110.5 . . ?
C97 C98 H98A 110.5 . . ?
C99 C98 H98B 110.5 . . ?
C97 C98 H98B 110.5 . . ?
H98A C98 H98B 108.7 . . ?
C100 C99 C98 114.3(10) . . ?
C100 C99 H99A 108.7 . . ?
C98 C99 H99A 108.7 . . ?
C100 C99 H99B 108.7 . . ?
C98 C99 H99B 108.7 . . ?
H99A C99 H99B 107.6 . . ?
C99 C100 C101 118.3(13) . . ?
C99 C100 H10P 107.7 . . ?
C101 C100 H10P 107.7 . . ?
C99 C100 H10Q 107.7 . . ?
C101 C100 H10Q 107.7 . . ?
H10P C100 H10Q 107.1 . . ?
C102 C101 C100 96.9(4) . . ?
C102 C101 H10G 112.4 . . ?
C100 C101 H10G 112.4 . . ?
C102 C101 H10H 112.4 . . ?
C100 C101 H10H 112.4 . . ?
H10G C101 H10H 109.9 . . ?
C101 C102 C103 96.9(4) . . ?
C101 C102 H10E 112.4 . . ?
C103 C102 H10E 112.4 . . ?
C101 C102 H10F 112.4 . . ?
C103 C102 H10F 112.4 . . ?
H10E C102 H10F 109.9 . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
O10 C104 C105 111.3(7) . . ?
O10 C104 H10D 109.4 . . ?
C105 C104 H10D 109.4 . . ?
O10 C104 H10I 109.4 . . ?
C105 C104 H10I 109.4 . . ?
H10D C104 H10I 108.0 . . ?
C106 C105 C110 120.0 . . ?
C106 C105 C104 119.1(7) . . ?
C110 C105 C104 120.2(7) . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 C110 C105 120.0 . . ?
C109 C110 H110 120.0 . . ?
C105 C110 H110 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.4(8) . . . . ?
C35 C1 C2 C3 -179.7(5) . . . . ?
C36 O1 C3 C4 -176.7(5) . . . . ?
C36 O1 C3 C2 2.4(7) . . . . ?
C1 C2 C3 O1 178.1(5) . . . . ?
C1 C2 C3 C4 -2.9(8) . . . . ?
O1 C3 C4 C5 -178.3(4) . . . . ?
C2 C3 C4 C5 2.6(8) . . . . ?
O1 C3 C4 C7 5.5(8) . . . . ?
C2 C3 C4 C7 -173.6(5) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C7 C4 C5 C6 175.3(5) . . . . ?
C43 O2 C6 C1 172.4(6) . . . . ?
C43 O2 C6 C5 -8.4(9) . . . . ?
C2 C1 C6 O2 179.5(4) . . . . ?
C35 C1 C6 O2 0.6(8) . . . . ?
C2 C1 C6 C5 0.3(8) . . . . ?
C35 C1 C6 C5 -178.6(5) . . . . ?
C4 C5 C6 O2 -179.7(5) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
C5 C4 C7 C8 -93.7(7) . . . . ?
C3 C4 C7 C8 82.3(7) . . . . ?
C4 C7 C8 C9 -86.4(6) . . . . ?
C4 C7 C8 C13 93.2(6) . . . . ?
C13 C8 C9 C10 -4.0(7) . . . . ?
C7 C8 C9 C10 175.6(5) . . . . ?
C51 O3 C10 C9 5.0(7) . . . . ?
C51 O3 C10 C11 -176.8(4) . . . . ?
C8 C9 C10 O3 -178.0(4) . . . . ?
C8 C9 C10 C11 4.0(8) . . . . ?
O3 C10 C11 C12 -179.9(4) . . . . ?
C9 C10 C11 C12 -1.7(8) . . . . ?
O3 C10 C11 C14 1.1(7) . . . . ?
C9 C10 C11 C14 179.3(5) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C14 C11 C12 C13 178.8(5) . . . . ?
C59 O4 C13 C8 -144.5(6) . . . . ?
C59 O4 C13 C12 35.7(9) . . . . ?
C9 C8 C13 O4 -177.7(4) . . . . ?
C7 C8 C13 O4 2.7(7) . . . . ?
C9 C8 C13 C12 2.0(8) . . . . ?
C7 C8 C13 C12 -177.6(5) . . . . ?
C11 C12 C13 O4 179.7(5) . . . . ?
C11 C12 C13 C8 0.0(8) . . . . ?
C12 C11 C14 C15 -92.7(7) . . . . ?
C10 C11 C14 C15 86.3(7) . . . . ?
C11 C14 C15 C16 -88.3(7) . . . . ?
C11 C14 C15 C20 90.3(7) . . . . ?
C20 C15 C16 C17 0.9(8) . . . . ?
C14 C15 C16 C17 179.6(5) . . . . ?
C15 C16 C17 O5 -179.8(5) . . . . ?
C15 C16 C17 C18 0.8(9) . . . . ?
C66 O5 C17 C16 -1.8(8) . . . . ?
C66 O5 C17 C18 177.5(4) . . . . ?
C16 C17 C18 C19 -1.1(8) . . . . ?
O5 C17 C18 C19 179.5(4) . . . . ?
C16 C17 C18 C21 -176.0(5) . . . . ?
O5 C17 C18 C21 4.6(8) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C21 C18 C19 C20 174.7(5) . . . . ?
C18 C19 C20 O6 -179.5(5) . . . . ?
C18 C19 C20 C15 2.2(8) . . . . ?
C73 O6 C20 C19 6.5(8) . . . . ?
C73 O6 C20 C15 -175.1(5) . . . . ?
C16 C15 C20 C19 -2.4(8) . . . . ?
C14 C15 C20 C19 178.9(5) . . . . ?
C16 C15 C20 O6 179.2(5) . . . . ?
C14 C15 C20 O6 0.5(7) . . . . ?
C19 C18 C21 C22 -88.2(7) . . . . ?
C17 C18 C21 C22 86.6(7) . . . . ?
C18 C21 C22 C23 -86.9(7) . . . . ?
C18 C21 C22 C27 87.8(6) . . . . ?
C27 C22 C23 C24 -0.3(8) . . . . ?
C21 C22 C23 C24 174.6(5) . . . . ?
C81 O7 C24 C23 -0.9(8) . . . . ?
C81 O7 C24 C25 -178.5(5) . . . . ?
C22 C23 C24 O7 -178.6(5) . . . . ?
C22 C23 C24 C25 -1.1(8) . . . . ?
O7 C24 C25 C26 179.5(4) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
O7 C24 C25 C28 -0.3(7) . . . . ?
C23 C24 C25 C28 -178.1(5) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C28 C25 C26 C27 178.8(4) . . . . ?
C23 C22 C27 O8 -178.6(4) . . . . ?
C21 C22 C27 O8 6.4(7) . . . . ?
C23 C22 C27 C26 1.0(7) . . . . ?
C21 C22 C27 C26 -174.1(4) . . . . ?
C89 O8 C27 C22 -175.7(4) . . . . ?
C89 O8 C27 C26 4.7(6) . . . . ?
C25 C26 C27 C22 -0.3(7) . . . . ?
C25 C26 C27 O8 179.2(4) . . . . ?
C24 C25 C28 C29 90.3(7) . . . . ?
C26 C25 C28 C29 -89.6(6) . . . . ?
C25 C28 C29 C34 96.5(7) . . . . ?
C25 C28 C29 C30 -81.9(7) . . . . ?
C34 C29 C30 C31 0.6(8) . . . . ?
C28 C29 C30 C31 179.2(5) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C29 C30 C31 O9 178.7(5) . . . . ?
C96 O9 C31 C32 -178.2(5) . . . . ?
C96 O9 C31 C30 4.0(8) . . . . ?
C30 C31 C32 C33 -2.0(8) . . . . ?
O9 C31 C32 C33 -179.9(4) . . . . ?
C30 C31 C32 C35 -179.2(5) . . . . ?
O9 C31 C32 C35 2.9(7) . . . . ?
C31 C32 C33 C34 1.6(8) . . . . ?
C35 C32 C33 C34 178.9(5) . . . . ?
C30 C29 C34 C33 -1.1(9) . . . . ?
C28 C29 C34 C33 -179.5(5) . . . . ?
C30 C29 C34 O10 177.9(4) . . . . ?
C28 C29 C34 O10 -0.5(8) . . . . ?
C32 C33 C34 C29 -0.1(8) . . . . ?
C32 C33 C34 O10 -179.0(5) . . . . ?
C104 O10 C34 C29 175.9(6) . . . . ?
C104 O10 C34 C33 -5.1(9) . . . . ?
C2 C1 C35 C32 -87.0(7) . . . . ?
C6 C1 C35 C32 91.9(7) . . . . ?
C31 C32 C35 C1 85.4(7) . . . . ?
C33 C32 C35 C1 -91.8(6) . . . . ?
C3 O1 C36 C37 -178.1(4) . . . . ?
O1 C36 C37 C38 -163.6(6) . . . . ?
O1 C36 C37 C42 20.2(8) . . . . ?
C42 C37 C38 C39 -3.1(11) . . . . ?
C36 C37 C38 C39 -179.5(6) . . . . ?
C37 C38 C39 C40 1.4(13) . . . . ?
C38 C39 C40 C41 0.6(14) . . . . ?
C39 C40 C41 C42 -0.7(12) . . . . ?
C40 C41 C42 C37 -1.1(11) . . . . ?
C38 C37 C42 C41 3.0(10) . . . . ?
C36 C37 C42 C41 179.3(6) . . . . ?
C6 O2 C43 C44 -176.5(6) . . . . ?
O2 C43 C44 C45 177.7(9) . . . . ?
C43 C44 C45 C46 169.5(10) . . . . ?
C44 C45 C46 C47 -179.2(11) . . . . ?
C45 C46 C47 C48 169.0(12) . . . . ?
C46 C47 C48 C49 166.3(12) . . . . ?
C47 C48 C49 C50 -121.6(17) . . . . ?
C10 O3 C51 C52 175.7(4) . . . . ?
O3 C51 C52 C53 -172.4(6) . . . . ?
C51 C52 C53 C54 173.9(7) . . . . ?
C52 C53 C54 C55 -164.8(9) . . . . ?
C53 C54 C55 C56 85.5(16) . . . . ?
C54 C55 C56 C57 122.2(16) . . . . ?
C55 C56 C57 C58 164.7(17) . . . . ?
C13 O4 C59 C60 174.4(7) . . . . ?
O4 C59 C60 C65 2.4(13) . . . . ?
O4 C59 C60 C61 -176.3(8) . . . . ?
C65 C60 C61 C62 -2.9(13) . . . . ?
C59 C60 C61 C62 175.9(9) . . . . ?
C60 C61 C62 C63 3.7(17) . . . . ?
C61 C62 C63 C64 -3(2) . . . . ?
C62 C63 C64 C65 2(2) . . . . ?
C61 C60 C65 C64 1.7(14) . . . . ?
C59 C60 C65 C64 -177.0(10) . . . . ?
C63 C64 C65 C60 -1.4(17) . . . . ?
C17 O5 C66 C67 -173.7(5) . . . . ?
O5 C66 C67 C72 58.3(9) . . . . ?
O5 C66 C67 C68 -131.2(8) . . . . ?
C72 C67 C68 C69 0.1(16) . . . . ?
C66 C67 C68 C69 -171.5(12) . . . . ?
C67 C68 C69 C70 -2(2) . . . . ?
C68 C69 C70 C71 2(3) . . . . ?
C69 C70 C71 C72 1(2) . . . . ?
C68 C67 C72 C71 2.7(13) . . . . ?
C66 C67 C72 C71 173.8(8) . . . . ?
C70 C71 C72 C67 -3.2(15) . . . . ?
C20 O6 C73 C74 170.3(5) . . . . ?
O6 C73 C74 C75 179.3(6) . . . . ?
C73 C74 C75 C76 176.7(7) . . . . ?
C74 C75 C76 C77 -175.7(8) . . . . ?
C75 C76 C77 C78 179.0(9) . . . . ?
C76 C77 C78 C79 175.1(11) . . . . ?
C77 C78 C79 C80 -78.3(18) . . . . ?
C24 O7 C81 C82 179.8(5) . . . . ?
O7 C81 C82 C83 -177.0(7) . . . . ?
C81 C82 C83 C84 -176.2(9) . . . . ?
C82 C83 C84 C85 -178.4(12) . . . . ?
C83 C84 C85 C86 176.6(15) . . . . ?
C84 C85 C86 C87 176.7(18) . . . . ?
C85 C86 C87 C88 -7(3) . . . . ?
C27 O8 C89 C90 176.8(4) . . . . ?
O8 C89 C90 C91 -177.3(5) . . . . ?
O8 C89 C90 C95 2.6(8) . . . . ?
C95 C90 C91 C92 0.7(11) . . . . ?
C89 C90 C91 C92 -179.5(7) . . . . ?
C90 C91 C92 C93 -2.2(14) . . . . ?
C91 C92 C93 C94 2.1(14) . . . . ?
C92 C93 C94 C95 -0.4(13) . . . . ?
C91 C90 C95 C94 1.1(10) . . . . ?
C89 C90 C95 C94 -178.7(6) . . . . ?
C93 C94 C95 C90 -1.3(11) . . . . ?
C31 O9 C96 C97 170.8(7) . . . . ?
O9 C96 C97 C98 -160.8(8) . . . . ?
C96 C97 C98 C99 -167.6(10) . . . . ?
C97 C98 C99 C100 -161.5(13) . . . . ?
C98 C99 C100 C101 169.5(14) . . . . ?
C99 C100 C101 C102 138.8(16) . . . . ?
C100 C101 C102 C103 -99.5(18) . . . . ?
C34 O10 C104 C105 -169.6(6) . . . . ?
O10 C104 C105 C106 164.5(6) . . . . ?
O10 C104 C105 C110 -24.7(10) . . . . ?
C110 C105 C106 C107 0.0 . . . . ?
C104 C105 C106 C107 170.8(8) . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C105 0.0 . . . . ?
C106 C105 C110 C109 0.0 . . . . ?
C104 C105 C110 C109 -170.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.097
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.005 0.250 101 12 ' '
2 0.000 0.004 0.750 101 13 ' '
3 0.215 -0.060 0.144 188 29 ' '
4 0.215 0.060 0.644 188 30 ' '
5 0.500 0.000 0.038 617 64 ' '
6 0.785 -0.060 0.356 188 29 ' '
7 0.785 0.060 0.856 188 29 ' '
8 0.000 0.500 0.745 617 64 ' '
9 0.285 0.440 0.356 188 29 ' '
10 0.715 0.440 0.144 188 29 ' '
11 0.500 0.496 0.250 101 12 ' '
12 0.500 0.504 0.750 101 13 ' '
13 0.285 0.560 0.856 188 29 ' '
14 0.715 0.560 0.644 188 30 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_User-defined_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1556923'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C164 H170 O24'
_chemical_formula_moiety         'C164 H170 O24'
_chemical_formula_weight         2525.13
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.77(4)
_cell_length_b                   21.69(5)
_cell_length_c                   18.89(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.48(4)
_cell_angle_gamma                90.0000
_cell_volume                     6858(25)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    237
_cell_measurement_theta_min      12.92
_cell_measurement_theta_max      25.09
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2692.00
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_T_max  0.998

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            38236
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12338
_reflns_number_gt                7627
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2118
_refine_ls_number_restraints     203
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12338
_refine_ls_number_parameters     1699
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1266P)²+0.7043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.009
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.4970(3) 0.6977(3) 0.7306(3) 0.0560(13) Uani 1.0 2 d . . .
O2 O 0.4229(3) 0.8579(3) 0.9422(3) 0.0547(13) Uani 1.0 2 d . . .
O3 O 0.6614(3) 0.8992(3) 0.7750(3) 0.0574(14) Uani 1.0 2 d . . .
O4 O 0.6800(3) 0.9342(3) 1.0634(3) 0.0650(15) Uani 1.0 2 d . . .
O5 O 0.9106(3) 0.8393(3) 0.9211(3) 0.0568(14) Uani 1.0 2 d . . .
O6 O 0.8076(4) 0.7512(3) 1.1738(3) 0.0685(16) Uani 1.0 2 d . . .
O7 O 0.8883(3) 0.6121(3) 0.9648(3) 0.0605(14) Uani 1.0 2 d . . .
O8 O 0.6313(3) 0.5658(3) 1.1267(3) 0.0444(12) Uani 1.0 2 d . . .
O9 O 0.6325(3) 0.5192(3) 0.8466(3) 0.0629(15) Uani 1.0 2 d . . .
O10 O 0.3822(3) 0.6316(3) 0.9730(3) 0.0508(13) Uani 1.0 2 d . . .
O11 O 0.0055(3) 0.8018(2) 0.2498(3) 0.0446(12) Uani 1.0 2 d . . .
O12 O -0.1088(3) 0.6716(3) 0.4717(3) 0.0468(12) Uani 1.0 2 d . . .
O13 O 0.1515(3) 0.9868(3) 0.3296(3) 0.0502(13) Uani 1.0 2 d . . .
O14 O -0.1048(3) 0.9051(3) 0.4731(3) 0.0552(13) Uani 1.0 2 d . . .
O15 O 0.3917(4) 0.8923(3) 0.4546(3) 0.0688(16) Uani 1.0 2 d . . .
O16 O 0.1563(3) 0.9858(3) 0.6155(2) 0.0430(11) Uani 1.0 2 d . . .
O17 O 0.3878(3) 0.6599(3) 0.4715(3) 0.0508(12) Uani 1.0 2 d . . .
O18 O 0.3021(3) 0.8059(2) 0.6932(3) 0.0470(12) Uani 1.0 2 d . . .
O19 O 0.1430(3) 0.6103(3) 0.3306(3) 0.0536(13) Uani 1.0 2 d . . .
O20 O 0.1388(3) 0.6039(3) 0.6219(3) 0.0489(12) Uani 1.0 2 d . . .
O21 O 0.7799(11) 0.7428(9) 0.7054(7) 0.261(9) Uani 1.0 2 d . . .
O22 O 0.7725(7) 0.6956(5) 0.8023(5) 0.145(3) Uani 1.0 2 d . . .
O23 O 0.4394(19) 0.8122(11) 1.2053(18) 0.402(14) Uani 1.0 2 d . . .
O24 O 0.4666(10) 0.7300(7) 1.1331(10) 0.218(5) Uani 1.0 2 d . . .
C1 C 0.4783(4) 0.7403(4) 0.7804(4) 0.0419(17) Uani 1.0 2 d . . .
C2 C 0.5066(4) 0.8007(4) 0.7823(4) 0.0419(16) Uani 1.0 2 d . . .
C3 C 0.4877(4) 0.8396(4) 0.8371(4) 0.0432(17) Uani 1.0 2 d . . .
C4 C 0.4400(4) 0.8172(4) 0.8884(4) 0.0439(17) Uani 1.0 2 d . . .
C5 C 0.4089(4) 0.7588(4) 0.8838(4) 0.0423(17) Uani 1.0 2 d . . .
C6 C 0.4276(4) 0.7198(4) 0.8301(4) 0.0405(16) Uani 1.0 2 d . . .
C7 C 0.5482(5) 0.7151(4) 0.6759(4) 0.054(2) Uani 1.0 2 d . . .
C8 C 0.5578(5) 0.6597(4) 0.6306(4) 0.054(2) Uani 1.0 2 d . . .
C9 C 0.5010(5) 0.6136(5) 0.6230(4) 0.058(2) Uani 1.0 2 d . . .
C10 C 0.5101(5) 0.5646(5) 0.5788(5) 0.071(3) Uani 1.0 2 d . . .
C11 C 0.5785(6) 0.5610(5) 0.5401(5) 0.077(3) Uani 1.0 2 d . . .
C12 C 0.6365(6) 0.6056(5) 0.5491(5) 0.075(3) Uani 1.0 2 d . . .
C13 C 0.6266(5) 0.6541(5) 0.5926(4) 0.066(3) Uani 1.0 2 d . . .
C14 C 0.3646(6) 0.8400(4) 0.9894(5) 0.074(3) Uani 1.0 2 d . . .
C15 C 0.5174(4) 0.9061(4) 0.8395(4) 0.0486(18) Uani 1.0 2 d . . .
C16 C 0.5967(4) 0.9124(3) 0.8806(4) 0.0438(17) Uani 1.0 2 d . . .
C17 C 0.6681(4) 0.9080(3) 0.8463(4) 0.0440(17) Uani 1.0 2 d . . .
C18 C 0.7401(4) 0.9123(4) 0.8861(4) 0.0486(18) Uani 1.0 2 d . . .
C19 C 0.7440(4) 0.9204(3) 0.9577(4) 0.0443(17) Uani 1.0 2 d . . .
C20 C 0.6723(4) 0.9255(4) 0.9922(4) 0.0477(18) Uani 1.0 2 d . . .
C21 C 0.6002(4) 0.9212(3) 0.9532(4) 0.0444(17) Uani 1.0 2 d . . .
C22 C 0.7323(5) 0.9089(6) 0.7374(4) 0.078(3) Uani 1.0 2 d . . .
C23 C 0.6087(5) 0.9396(4) 1.1006(4) 0.056(2) Uani 1.0 2 d . . .
C24 C 0.6331(5) 0.9478(4) 1.1782(4) 0.056(2) Uani 1.0 2 d . . .
C25 C 0.6955(6) 0.9835(6) 1.2003(5) 0.087(3) Uani 1.0 2 d . . .
C26 C 0.7161(7) 0.9921(7) 1.2716(6) 0.113(5) Uani 1.0 2 d . . .
C27 C 0.6746(7) 0.9640(7) 1.3211(6) 0.105(4) Uani 1.0 2 d . . .
C28 C 0.6089(9) 0.9309(7) 1.2998(6) 0.130(6) Uani 1.0 2 d . . .
C29 C 0.5902(7) 0.9220(5) 1.2285(6) 0.099(4) Uani 1.0 2 d . . .
C30 C 0.8238(5) 0.9209(4) 0.9997(4) 0.0533(19) Uani 1.0 2 d . . .
C31 C 0.8454(4) 0.8565(4) 1.0258(4) 0.0485(19) Uani 1.0 2 d . . .
C32 C 0.8869(4) 0.8158(4) 0.9847(4) 0.0452(17) Uani 1.0 2 d . . .
C33 C 0.9031(4) 0.7557(4) 1.0079(4) 0.0442(18) Uani 1.0 2 d . . .
C34 C 0.8772(4) 0.7352(4) 1.0711(4) 0.0473(18) Uani 1.0 2 d . . .
C35 C 0.8340(4) 0.7751(4) 1.1119(4) 0.056(2) Uani 1.0 2 d . . .
C36 C 0.8193(5) 0.8348(4) 1.0904(4) 0.053(2) Uani 1.0 2 d . . .
C37 C 0.9508(6) 0.7985(4) 0.8775(5) 0.070(3) Uani 1.0 2 d . . .
C38 C 0.7560(5) 0.7865(5) 1.2131(4) 0.068(3) Uani 1.0 2 d . . .
C39 C 0.7229(6) 0.7450(7) 1.2684(5) 0.095(2) Uani 1.0 2 d . . .
C40 C 0.7630(6) 0.6964(6) 1.2950(5) 0.092(2) Uani 1.0 2 d . . .
C41 C 0.7308(6) 0.6595(7) 1.3473(5) 0.099(2) Uani 1.0 2 d . . .
C42 C 0.6591(7) 0.6706(7) 1.3684(6) 0.111(3) Uani 1.0 2 d . . .
C43 C 0.6121(7) 0.7147(7) 1.3381(6) 0.116(3) Uani 1.0 2 d . . .
C44 C 0.6475(7) 0.7576(7) 1.2900(6) 0.110(2) Uani 1.0 2 d . . .
C45 C 0.8907(4) 0.6696(4) 1.0952(4) 0.055(2) Uani 1.0 2 d . . .
C46 C 0.8233(4) 0.6280(4) 1.0688(4) 0.0463(18) Uani 1.0 2 d . . .
C47 C 0.8237(4) 0.6001(4) 1.0038(5) 0.0499(19) Uani 1.0 2 d . . .
C48 C 0.7608(4) 0.5626(4) 0.9798(4) 0.0455(17) Uani 1.0 2 d . . .
C49 C 0.6969(4) 0.5510(3) 1.0205(4) 0.0405(16) Uani 1.0 2 d . . .
C50 C 0.6969(4) 0.5789(3) 1.0875(4) 0.0412(16) Uani 1.0 2 d . . .
C51 C 0.7588(4) 0.6165(4) 1.1110(4) 0.0509(19) Uani 1.0 2 d . . .
C52 C 0.8908(5) 0.5837(5) 0.8973(5) 0.075(3) Uani 1.0 2 d . . .
C53 C 0.6364(4) 0.5848(4) 1.1996(4) 0.0504(18) Uani 1.0 2 d . . .
C54 C 0.5663(4) 0.5609(4) 1.2347(4) 0.0428(16) Uani 1.0 2 d . . .
C55 C 0.4896(4) 0.5718(4) 1.2065(4) 0.055(2) Uani 1.0 2 d . . .
C56 C 0.4241(5) 0.5509(4) 1.2413(5) 0.059(2) Uani 1.0 2 d . . .
C57 C 0.4347(5) 0.5213(4) 1.3047(5) 0.059(2) Uani 1.0 2 d . . .
C58 C 0.5094(5) 0.5097(4) 1.3321(4) 0.0544(19) Uani 1.0 2 d . . .
C59 C 0.5743(5) 0.5283(4) 1.2980(4) 0.0537(19) Uani 1.0 2 d . . .
C60 C 0.6308(4) 0.5085(3) 0.9935(4) 0.0446(17) Uani 1.0 2 d . . .
C61 C 0.5668(4) 0.5429(3) 0.9507(4) 0.0375(15) Uani 1.0 2 d . . .
C62 C 0.5703(4) 0.5493(4) 0.8780(4) 0.0448(17) Uani 1.0 2 d . . .
C63 C 0.5148(4) 0.5834(4) 0.8385(4) 0.0453(17) Uani 1.0 2 d . . .
C64 C 0.4521(4) 0.6124(3) 0.8702(4) 0.0397(15) Uani 1.0 2 d . . .
C65 C 0.4470(4) 0.6036(3) 0.9430(4) 0.0363(15) Uani 1.0 2 d . . .
C66 C 0.5038(4) 0.5702(3) 0.9820(4) 0.0393(16) Uani 1.0 2 d . . .
C67 C 0.6284(7) 0.5150(7) 0.7731(5) 0.115(5) Uani 1.0 2 d . . .
C68 C 0.3517(5) 0.6051(5) 1.0306(5) 0.082(3) Uani 1.0 2 d . . .
C69 C 0.2704(4) 0.6289(4) 1.0410(4) 0.0517(19) Uani 1.0 2 d . . .
C70 C 0.2478(5) 0.6880(4) 1.0179(6) 0.078(3) Uani 1.0 2 d . . .
C71 C 0.1746(5) 0.7118(5) 1.0292(5) 0.070(3) Uani 1.0 2 d . . .
C72 C 0.1207(5) 0.6782(5) 1.0611(5) 0.070(3) Uani 1.0 2 d . . .
C73 C 0.1401(5) 0.6209(6) 1.0840(5) 0.085(3) Uani 1.0 2 d . . .
C74 C 0.2155(5) 0.5957(5) 1.0723(4) 0.065(3) Uani 1.0 2 d . . .
C75 C 0.3958(4) 0.6542(3) 0.8279(4) 0.0420(16) Uani 1.0 2 d . . .
C76 C -0.0231(4) 0.7679(3) 0.3033(4) 0.0384(16) Uani 1.0 2 d . . .
C77 C -0.0740(4) 0.7983(3) 0.3473(4) 0.0378(15) Uani 1.0 2 d . . .
C78 C -0.1026(4) 0.7660(3) 0.4040(4) 0.0372(15) Uani 1.0 2 d . . .
C79 C -0.0814(4) 0.7054(4) 0.4168(4) 0.0381(15) Uani 1.0 2 d . . .
C80 C -0.0318(4) 0.6750(3) 0.3723(4) 0.0362(15) Uani 1.0 2 d . . .
C81 C -0.0042(4) 0.7064(4) 0.3149(3) 0.0380(15) Uani 1.0 2 d . . .
C82 C 0.0606(5) 0.7731(4) 0.2073(4) 0.055(2) Uani 1.0 2 d . . .
C83 C 0.0966(5) 0.8198(4) 0.1604(4) 0.055(2) Uani 1.0 2 d . . .
C84 C 0.1782(6) 0.8288(5) 0.1641(5) 0.076(3) Uani 1.0 2 d . . .
C85 C 0.2112(7) 0.8718(5) 0.1210(5) 0.083(3) Uani 1.0 2 d . . .
C86 C 0.1675(7) 0.9017(5) 0.0747(5) 0.082(3) Uani 1.0 2 d . . .
C87 C 0.0860(7) 0.8954(5) 0.0688(5) 0.085(3) Uani 1.0 2 d . . .
C88 C 0.0489(6) 0.8527(5) 0.1135(5) 0.071(3) Uani 1.0 2 d . . .
C89 C -0.1645(5) 0.6998(4) 0.5151(4) 0.059(2) Uani 1.0 2 d . . .
C90 C -0.0956(4) 0.8647(3) 0.3341(4) 0.0417(16) Uani 1.0 2 d . . .
C91 C -0.0347(4) 0.9076(3) 0.3697(4) 0.0386(15) Uani 1.0 2 d . . .
C92 C 0.0302(4) 0.9275(3) 0.3337(4) 0.0380(15) Uani 1.0 2 d . . .
C93 C 0.0875(4) 0.9641(3) 0.3645(4) 0.0372(15) Uani 1.0 2 d . . .
C94 C 0.0834(4) 0.9821(3) 0.4350(4) 0.0373(15) Uani 1.0 2 d . . .
C95 C 0.0189(4) 0.9630(3) 0.4713(4) 0.0385(16) Uani 1.0 2 d . . .
C96 C -0.0392(4) 0.9270(3) 0.4393(4) 0.0401(16) Uani 1.0 2 d . . .
C97 C 0.1480(6) 0.9775(6) 0.2558(5) 0.099(4) Uani 1.0 2 d . . .
C98 C -0.1383(5) 0.9397(5) 0.5240(5) 0.081(3) Uani 1.0 2 d . . .
C99 C -0.2191(5) 0.9142(4) 0.5347(5) 0.065(3) Uani 1.0 2 d . . .
C100 C -0.2878(6) 0.9462(5) 0.5242(5) 0.069(3) Uani 1.0 2 d . . .
C101 C -0.3602(6) 0.9213(6) 0.5331(5) 0.084(3) Uani 1.0 2 d . . .
C102 C -0.3641(6) 0.8609(6) 0.5556(7) 0.102(4) Uani 1.0 2 d . . .
C103 C -0.2946(7) 0.8298(5) 0.5748(7) 0.106(4) Uani 1.0 2 d . . .
C104 C -0.2231(6) 0.8552(5) 0.5636(8) 0.110(5) Uani 1.0 2 d . . .
C105 C 0.1498(4) 1.0202(3) 0.4724(4) 0.0396(16) Uani 1.0 2 d . . .
C106 C 0.2157(4) 0.9800(3) 0.5058(4) 0.0401(16) Uani 1.0 2 d . . .
C107 C 0.2742(4) 0.9553(4) 0.4643(4) 0.0451(17) Uani 1.0 2 d . . .
C108 C 0.3327(4) 0.9170(3) 0.4934(4) 0.0478(18) Uani 1.0 2 d . . .
C109 C 0.3355(4) 0.9032(3) 0.5649(4) 0.0397(16) Uani 1.0 2 d . . .
C110 C 0.2780(4) 0.9269(3) 0.6055(4) 0.0415(16) Uani 1.0 2 d . . .
C111 C 0.2168(4) 0.9643(3) 0.5762(4) 0.0392(16) Uani 1.0 2 d . . .
C112 C 0.3888(6) 0.9028(5) 0.3807(5) 0.082(3) Uani 1.0 2 d . . .
C113 C 0.1600(5) 0.9720(5) 0.6878(4) 0.071(3) Uani 1.0 2 d . . .
C114 C 0.0828(5) 0.9855(4) 0.7196(4) 0.054(2) Uani 1.0 2 d . . .
C115 C 0.0805(5) 1.0231(5) 0.7791(5) 0.068(3) Uani 1.0 2 d . . .
C116 C 0.0106(5) 1.0311(5) 0.8119(5) 0.080(3) Uani 1.0 2 d . . .
C117 C -0.0583(6) 1.0016(5) 0.7855(5) 0.079(3) Uani 1.0 2 d . . .
C118 C -0.0563(6) 0.9662(5) 0.7252(5) 0.082(3) Uani 1.0 2 d . . .
C119 C 0.0147(5) 0.9574(4) 0.6942(4) 0.060(2) Uani 1.0 2 d . . .
C120 C 0.3986(4) 0.8596(4) 0.5982(4) 0.0489(18) Uani 1.0 2 d . . .
C121 C 0.3718(4) 0.7937(3) 0.5898(4) 0.0411(16) Uani 1.0 2 d . . .
C122 C 0.3942(4) 0.7575(4) 0.5340(4) 0.0453(17) Uani 1.0 2 d . . .
C123 C 0.3681(4) 0.6977(4) 0.5263(4) 0.0424(17) Uani 1.0 2 d . . .
C124 C 0.3188(4) 0.6721(4) 0.5749(4) 0.0429(17) Uani 1.0 2 d . . .
C125 C 0.2965(4) 0.7072(4) 0.6317(4) 0.0412(16) Uani 1.0 2 d . . .
C126 C 0.3226(4) 0.7683(3) 0.6383(4) 0.0406(16) Uani 1.0 2 d . . .
C127 C 0.4503(5) 0.6797(4) 0.4291(5) 0.066(3) Uani 1.0 2 d . . .
C128 C 0.2487(4) 0.7828(4) 0.7416(4) 0.0447(17) Uani 1.0 2 d . . .
C129 C 0.2315(4) 0.8337(4) 0.7914(4) 0.0448(17) Uani 1.0 2 d . . .
C130 C 0.1606(5) 0.8337(4) 0.8257(4) 0.061(3) Uani 1.0 2 d . . .
C131 C 0.1440(6) 0.8811(4) 0.8714(5) 0.068(3) Uani 1.0 2 d . . .
C132 C 0.1970(6) 0.9278(4) 0.8843(4) 0.066(3) Uani 1.0 2 d . . .
C133 C 0.2670(5) 0.9273(4) 0.8514(4) 0.059(2) Uani 1.0 2 d . . .
C134 C 0.2854(5) 0.8811(4) 0.8055(4) 0.0494(18) Uani 1.0 2 d . . .
C135 C 0.2889(4) 0.6072(3) 0.5653(4) 0.0429(16) Uani 1.0 2 d . . .
C136 C 0.2115(4) 0.6048(3) 0.5193(4) 0.0382(15) Uani 1.0 2 d . . .
C137 C 0.2137(4) 0.6060(3) 0.4461(4) 0.0399(15) Uani 1.0 2 d . . .
C138 C 0.1444(4) 0.6073(4) 0.4040(3) 0.0439(16) Uani 1.0 2 d . . .
C139 C 0.0698(4) 0.6070(3) 0.4322(4) 0.0353(14) Uani 1.0 2 d . . .
C140 C 0.0678(4) 0.6052(3) 0.5065(4) 0.0386(15) Uani 1.0 2 d . . .
C141 C 0.1378(4) 0.6042(3) 0.5488(3) 0.0399(16) Uani 1.0 2 d . . .
C142 C 0.2190(5) 0.6069(6) 0.2986(4) 0.083(3) Uani 1.0 2 d . . .
C143 C 0.0662(4) 0.5964(4) 0.6550(4) 0.0477(18) Uani 1.0 2 d . . .
C144 C 0.0844(4) 0.5944(4) 0.7336(4) 0.0499(18) Uani 1.0 2 d . . .
C145 C 0.0813(5) 0.5406(4) 0.7708(4) 0.060(2) Uani 1.0 2 d . . .
C146 C 0.0990(6) 0.5395(5) 0.8423(5) 0.074(3) Uani 1.0 2 d . . .
C147 C 0.1223(6) 0.5916(6) 0.8777(5) 0.078(3) Uani 1.0 2 d . . .
C148 C 0.1251(7) 0.6451(6) 0.8421(5) 0.097(4) Uani 1.0 2 d . . .
C149 C 0.1066(7) 0.6468(5) 0.7694(5) 0.087(3) Uani 1.0 2 d . . .
C150 C -0.0056(4) 0.6098(3) 0.3865(4) 0.0392(15) Uani 1.0 2 d . . .
C151 C 0.8536(13) 0.6518(9) 0.7168(8) 0.195(9) Uani 1.0 2 d . . .
C152 C 0.7991(11) 0.6997(9) 0.7407(8) 0.143(3) Uani 1.0 2 d . . .
C153 C 0.7239(11) 0.7431(9) 0.8319(7) 0.147(3) Uani 1.0 2 d . . .
C154 C 0.6869(9) 0.7243(8) 0.8928(8) 0.146(6) Uani 1.0 2 d . . .
C155 C 0.3637(11) 0.7252(11) 1.2104(14) 0.243(10) Uani 1.0 2 d . . .
C156 C 0.4320(15) 0.7636(13) 1.1849(17) 0.219(5) Uani 1.0 2 d . . .
C157 C 0.5303(15) 0.7695(11) 1.1150(14) 0.218(5) Uani 1.0 2 d . . .
C158 C 0.5726(13) 0.7317(9) 1.0573(10) 0.192(6) Uani 1.0 2 d . . .
C159 C 0.2034(9) 0.7839(7) 0.3832(7) 0.153(6) Uani 1.0 2 d . . .
C160 C 0.1886(11) 0.7900(10) 0.4563(10) 0.193(5) Uani 1.0 2 d . . .
C161 C 0.1095(11) 0.7853(10) 0.4868(8) 0.189(5) Uani 1.0 2 d . . .
C162 C 0.0968(11) 0.8026(10) 0.5616(8) 0.190(5) Uani 1.0 2 d . . .
C163 C 0.0302(12) 0.7709(10) 0.5933(10) 0.191(5) Uani 1.0 2 d . . .
C164 C 0.0066(9) 0.7888(7) 0.6583(8) 0.140(5) Uani 1.0 2 d . . .
H2 H 0.5388 0.8152 0.7461 0.0503 Uiso 1.0 2 calc R . .
H5 H 0.3740 0.7450 0.9183 0.0508 Uiso 1.0 2 calc R . .
H7A H 0.6008 0.7288 0.6970 0.0654 Uiso 1.0 2 calc R . .
H7B H 0.5241 0.7494 0.6474 0.0654 Uiso 1.0 2 calc R . .
H9 H 0.4545 0.6161 0.6492 0.0699 Uiso 1.0 2 calc R . .
H10 H 0.4704 0.5333 0.5743 0.0852 Uiso 1.0 2 calc R . .
H10A H 0.1727 1.0483 0.4377 0.0475 Uiso 1.0 2 calc R . .
H10B H 0.1270 1.0457 0.5097 0.0475 Uiso 1.0 2 calc R . .
H11 H 0.5849 0.5280 0.5079 0.0921 Uiso 1.0 2 calc R . .
H11A H 0.3885 0.9473 0.3715 0.0989 Uiso 1.0 2 calc R . .
H11B H 0.3401 0.8843 0.3586 0.0989 Uiso 1.0 2 calc R . .
H11C H 0.4357 0.8842 0.3608 0.0989 Uiso 1.0 2 calc R . .
H11D H 0.2029 0.9967 0.7124 0.0855 Uiso 1.0 2 calc R . .
H11E H 0.1733 0.9279 0.6947 0.0855 Uiso 1.0 2 calc R . .
H12 H 0.6841 0.6022 0.5245 0.0904 Uiso 1.0 2 calc R . .
H12A H 0.4495 0.8654 0.5751 0.0587 Uiso 1.0 2 calc R . .
H12B H 0.4081 0.8693 0.6492 0.0587 Uiso 1.0 2 calc R . .
H12C H 0.4994 0.6855 0.4593 0.0796 Uiso 1.0 2 calc R . .
H12D H 0.4353 0.7187 0.4058 0.0796 Uiso 1.0 2 calc R . .
H12E H 0.4594 0.6483 0.3931 0.0796 Uiso 1.0 2 calc R . .
H12F H 0.2730 0.7474 0.7681 0.0536 Uiso 1.0 2 calc R . .
H12G H 0.1987 0.7688 0.7161 0.0536 Uiso 1.0 2 calc R . .
H13 H 0.6668 0.6849 0.5975 0.0786 Uiso 1.0 2 calc R . .
H13A H 0.2800 0.5891 0.6123 0.0515 Uiso 1.0 2 calc R . .
H13B H 0.3299 0.5821 0.5432 0.0515 Uiso 1.0 2 calc R . .
H14A H 0.3822 0.8023 1.0144 0.0891 Uiso 1.0 2 calc R . .
H14B H 0.3137 0.8322 0.9626 0.0891 Uiso 1.0 2 calc R . .
H14C H 0.3576 0.8730 1.0239 0.0891 Uiso 1.0 2 calc R . .
H14D H 0.2112 0.6149 0.2476 0.1001 Uiso 1.0 2 calc R . .
H14E H 0.2420 0.5656 0.3062 0.1001 Uiso 1.0 2 calc R . .
H14F H 0.2555 0.6378 0.3203 0.1001 Uiso 1.0 2 calc R . .
H14G H 0.0397 0.5576 0.6388 0.0572 Uiso 1.0 2 calc R . .
H14H H 0.0297 0.6312 0.6425 0.0572 Uiso 1.0 2 calc R . .
H15A H 0.5226 0.9210 0.7905 0.0584 Uiso 1.0 2 calc R . .
H15B H 0.4776 0.9324 0.8616 0.0584 Uiso 1.0 2 calc R . .
H15C H -0.0482 0.5875 0.4101 0.0470 Uiso 1.0 2 calc R . .
H15D H 0.0024 0.5888 0.3409 0.0470 Uiso 1.0 2 calc R . .
H15E H 0.3283 0.7515 1.2368 0.2917 Uiso 1.0 2 calc R . .
H15F H 0.3852 0.6922 1.2414 0.2917 Uiso 1.0 2 calc R . .
H15G H 0.3334 0.7071 1.1695 0.2917 Uiso 1.0 2 calc R . .
H15H H 0.5674 0.7778 1.1567 0.2610 Uiso 1.0 2 calc R . .
H15I H 0.5097 0.8092 1.0956 0.2610 Uiso 1.0 2 calc R . .
H15J H 0.5328 0.7076 1.0291 0.2300 Uiso 1.0 2 calc R . .
H15K H 0.6121 0.7038 1.0805 0.2300 Uiso 1.0 2 calc R . .
H15L H 0.5996 0.7601 1.0262 0.2300 Uiso 1.0 2 calc R . .
H15M H 0.8819 0.6673 0.6766 0.2337 Uiso 1.0 2 calc R . .
H15N H 0.8229 0.6150 0.7023 0.2337 Uiso 1.0 2 calc R . .
H15O H 0.8925 0.6411 0.7558 0.2337 Uiso 1.0 2 calc R . .
H15P H 0.7579 0.7794 0.8437 0.1761 Uiso 1.0 2 calc R . .
H15Q H 0.6822 0.7560 0.7955 0.1761 Uiso 1.0 2 calc R . .
H15R H 0.6710 0.7607 0.9193 0.1754 Uiso 1.0 2 calc R . .
H15S H 0.7244 0.6995 0.9227 0.1754 Uiso 1.0 2 calc R . .
H15T H 0.6396 0.6996 0.8791 0.1754 Uiso 1.0 2 calc R . .
H15U H 0.1772 0.7465 0.3641 0.1838 Uiso 1.0 2 calc R . .
H15V H 0.2611 0.7809 0.3781 0.1838 Uiso 1.0 2 calc R . .
H15W H 0.1822 0.8200 0.3571 0.1838 Uiso 1.0 2 calc R . .
H16A H 0.2102 0.8308 0.4711 0.2318 Uiso 1.0 2 calc R . .
H16B H 0.2229 0.7589 0.4816 0.2318 Uiso 1.0 2 calc R . .
H16C H -0.0169 0.7742 0.5593 0.2288 Uiso 1.0 2 calc R . .
H16D H 0.0443 0.7266 0.5968 0.2288 Uiso 1.0 2 calc R . .
H16E H -0.0463 0.8082 0.6526 0.1678 Uiso 1.0 2 calc R . .
H16F H 0.0451 0.8184 0.6795 0.1678 Uiso 1.0 2 calc R . .
H16G H 0.0039 0.7527 0.6892 0.1678 Uiso 1.0 2 calc R . .
H16H H 0.0919 0.7420 0.4809 0.2273 Uiso 1.0 2 calc R . .
H16I H 0.0720 0.8106 0.4564 0.2273 Uiso 1.0 2 calc R . .
H16J H 0.1465 0.7938 0.5909 0.2281 Uiso 1.0 2 calc R . .
H16K H 0.0873 0.8476 0.5637 0.2281 Uiso 1.0 2 calc R . .
H18 H 0.7884 0.9096 0.8626 0.0584 Uiso 1.0 2 calc R . .
H21 H 0.5519 0.9245 0.9767 0.0533 Uiso 1.0 2 calc R . .
H22A H 0.7743 0.8807 0.7556 0.0935 Uiso 1.0 2 calc R . .
H22B H 0.7504 0.9516 0.7442 0.0935 Uiso 1.0 2 calc R . .
H22C H 0.7205 0.9012 0.6867 0.0935 Uiso 1.0 2 calc R . .
H23A H 0.5756 0.9021 1.0935 0.0669 Uiso 1.0 2 calc R . .
H23B H 0.5771 0.9756 1.0828 0.0669 Uiso 1.0 2 calc R . .
H25 H 0.7260 1.0031 1.1661 0.1044 Uiso 1.0 2 calc R . .
H26 H 0.7599 1.0181 1.2857 0.1362 Uiso 1.0 2 calc R . .
H27 H 0.6909 0.9672 1.3700 0.1256 Uiso 1.0 2 calc R . .
H28 H 0.5758 0.9139 1.3339 0.1555 Uiso 1.0 2 calc R . .
H29 H 0.5456 0.8968 1.2144 0.1188 Uiso 1.0 2 calc R . .
H30A H 0.8212 0.9491 1.0407 0.0639 Uiso 1.0 2 calc R . .
H30B H 0.8657 0.9363 0.9694 0.0639 Uiso 1.0 2 calc R . .
H33 H 0.9325 0.7288 0.9796 0.0531 Uiso 1.0 2 calc R . .
H36 H 0.7912 0.8618 1.1197 0.0640 Uiso 1.0 2 calc R . .
H37A H 1.0084 0.8002 0.8901 0.0840 Uiso 1.0 2 calc R . .
H37B H 0.9407 0.8105 0.8277 0.0840 Uiso 1.0 2 calc R . .
H37C H 0.9314 0.7564 0.8843 0.0840 Uiso 1.0 2 calc R . .
H38A H 0.7120 0.8034 1.1816 0.0810 Uiso 1.0 2 calc R . .
H38B H 0.7854 0.8214 1.2363 0.0810 Uiso 1.0 2 calc R . .
H40 H 0.8138 0.6865 1.2784 0.1110 Uiso 1.0 2 calc R . .
H41 H 0.7611 0.6262 1.3676 0.1188 Uiso 1.0 2 calc R . .
H42 H 0.6399 0.6470 1.4061 0.1329 Uiso 1.0 2 calc R . .
H43 H 0.5574 0.7176 1.3478 0.1393 Uiso 1.0 2 calc R . .
H44 H 0.6194 0.7935 1.2738 0.1320 Uiso 1.0 2 calc R . .
H45A H 0.9414 0.6543 1.0775 0.0658 Uiso 1.0 2 calc R . .
H45B H 0.8956 0.6683 1.1477 0.0658 Uiso 1.0 2 calc R . .
H48 H 0.7616 0.5445 0.9341 0.0546 Uiso 1.0 2 calc R . .
H51 H 0.7581 0.6351 1.1565 0.0610 Uiso 1.0 2 calc R . .
H52A H 0.9366 0.5996 0.8731 0.0905 Uiso 1.0 2 calc R . .
H52B H 0.8414 0.5929 0.8689 0.0905 Uiso 1.0 2 calc R . .
H52C H 0.8961 0.5390 0.9033 0.0905 Uiso 1.0 2 calc R . .
H53A H 0.6377 0.6304 1.2025 0.0605 Uiso 1.0 2 calc R . .
H53B H 0.6861 0.5686 1.2237 0.0605 Uiso 1.0 2 calc R . .
H55 H 0.4816 0.5937 1.1631 0.0657 Uiso 1.0 2 calc R . .
H56 H 0.3716 0.5573 1.2208 0.0704 Uiso 1.0 2 calc R . .
H57 H 0.3898 0.5089 1.3295 0.0704 Uiso 1.0 2 calc R . .
H58 H 0.5168 0.4883 1.3758 0.0653 Uiso 1.0 2 calc R . .
H59 H 0.6262 0.5188 1.3179 0.0644 Uiso 1.0 2 calc R . .
H60A H 0.6532 0.4760 0.9638 0.0535 Uiso 1.0 2 calc R . .
H60B H 0.6070 0.4883 1.0342 0.0535 Uiso 1.0 2 calc R . .
H63 H 0.5193 0.5873 0.7888 0.0544 Uiso 1.0 2 calc R . .
H66 H 0.4995 0.5659 1.0317 0.0472 Uiso 1.0 2 calc R . .
H67A H 0.6277 0.5565 0.7526 0.1375 Uiso 1.0 2 calc R . .
H67B H 0.5796 0.4930 0.7569 0.1375 Uiso 1.0 2 calc R . .
H67C H 0.6751 0.4924 0.7579 0.1375 Uiso 1.0 2 calc R . .
H68A H 0.3870 0.6140 1.0732 0.0986 Uiso 1.0 2 calc R . .
H68B H 0.3494 0.5598 1.0240 0.0986 Uiso 1.0 2 calc R . .
H70 H 0.2847 0.7123 0.9937 0.0940 Uiso 1.0 2 calc R . .
H71 H 0.1618 0.7526 1.0142 0.0841 Uiso 1.0 2 calc R . .
H72 H 0.0690 0.6944 1.0676 0.0846 Uiso 1.0 2 calc R . .
H73 H 0.1026 0.5973 1.1083 0.1026 Uiso 1.0 2 calc R . .
H74 H 0.2275 0.5546 1.0869 0.0783 Uiso 1.0 2 calc R . .
H75A H 0.3425 0.6531 0.8478 0.0504 Uiso 1.0 2 calc R . .
H75B H 0.3899 0.6397 0.7782 0.0504 Uiso 1.0 2 calc R . .
H78 H -0.1375 0.7860 0.4345 0.0446 Uiso 1.0 2 calc R . .
H81 H 0.0282 0.6854 0.2830 0.0456 Uiso 1.0 2 calc R . .
H82A H 0.0333 0.7407 0.1778 0.0663 Uiso 1.0 2 calc R . .
H82B H 0.1033 0.7532 0.2378 0.0663 Uiso 1.0 2 calc R . .
H84 H 0.2115 0.8053 0.1963 0.0917 Uiso 1.0 2 calc R . .
H85 H 0.2671 0.8793 0.1256 0.0997 Uiso 1.0 2 calc R . .
H86 H 0.1923 0.9291 0.0436 0.0980 Uiso 1.0 2 calc R . .
H87 H 0.0547 0.9193 0.0354 0.1023 Uiso 1.0 2 calc R . .
H88 H -0.0074 0.8472 0.1106 0.0854 Uiso 1.0 2 calc R . .
H89A H -0.2127 0.7110 0.4861 0.0711 Uiso 1.0 2 calc R . .
H89B H -0.1407 0.7369 0.5371 0.0711 Uiso 1.0 2 calc R . .
H89C H -0.1786 0.6708 0.5522 0.0711 Uiso 1.0 2 calc R . .
H90A H -0.1487 0.8731 0.3523 0.0501 Uiso 1.0 2 calc R . .
H90B H -0.0992 0.8727 0.2824 0.0501 Uiso 1.0 2 calc R . .
H92 H 0.0346 0.9150 0.2859 0.0456 Uiso 1.0 2 calc R . .
H95 H 0.0149 0.9751 0.5193 0.0462 Uiso 1.0 2 calc R . .
H97A H 0.0969 0.9929 0.2349 0.1191 Uiso 1.0 2 calc R . .
H97B H 0.1526 0.9333 0.2458 0.1191 Uiso 1.0 2 calc R . .
H97C H 0.1919 0.9997 0.2353 0.1191 Uiso 1.0 2 calc R . .
H98A H -0.1426 0.9833 0.5087 0.0968 Uiso 1.0 2 calc R . .
H98B H -0.1047 0.9379 0.5689 0.0968 Uiso 1.0 2 calc R . .
H100 H -0.2850 0.9881 0.5099 0.0825 Uiso 1.0 2 calc R . .
H101 H -0.4075 0.9448 0.5242 0.1010 Uiso 1.0 2 calc R . .
H102 H -0.4143 0.8409 0.5578 0.1219 Uiso 1.0 2 calc R . .
H103 H -0.2970 0.7902 0.5960 0.1273 Uiso 1.0 2 calc R . .
H104 H -0.1753 0.8329 0.5755 0.1317 Uiso 1.0 2 calc R . .
H107 H 0.2735 0.9652 0.4152 0.0541 Uiso 1.0 2 calc R . .
H110 H 0.2798 0.9177 0.6547 0.0498 Uiso 1.0 2 calc R . .
H115 H 0.1277 1.0433 0.7972 0.0817 Uiso 1.0 2 calc R . .
H116 H 0.0093 1.0568 0.8526 0.0965 Uiso 1.0 2 calc R . .
H117 H -0.1066 1.0058 0.8090 0.0948 Uiso 1.0 2 calc R . .
H118 H -0.1040 0.9478 0.7052 0.0988 Uiso 1.0 2 calc R . .
H119 H 0.0162 0.9311 0.6540 0.0717 Uiso 1.0 2 calc R . .
H122 H 0.4283 0.7743 0.5005 0.0543 Uiso 1.0 2 calc R . .
H125 H 0.2637 0.6899 0.6658 0.0495 Uiso 1.0 2 calc R . .
H130 H 0.1235 0.8010 0.8177 0.0731 Uiso 1.0 2 calc R . .
H131 H 0.0950 0.8811 0.8942 0.0818 Uiso 1.0 2 calc R . .
H132 H 0.1853 0.9604 0.9157 0.0791 Uiso 1.0 2 calc R . .
H133 H 0.3042 0.9599 0.8604 0.0706 Uiso 1.0 2 calc R . .
H134 H 0.3349 0.8817 0.7835 0.0593 Uiso 1.0 2 calc R . .
H137 H 0.2636 0.6059 0.4249 0.0478 Uiso 1.0 2 calc R . .
H140 H 0.0179 0.6047 0.5277 0.0464 Uiso 1.0 2 calc R . .
H145 H 0.0667 0.5035 0.7466 0.0721 Uiso 1.0 2 calc R . .
H146 H 0.0948 0.5019 0.8676 0.0888 Uiso 1.0 2 calc R . .
H147 H 0.1366 0.5902 0.9271 0.0938 Uiso 1.0 2 calc R . .
H148 H 0.1398 0.6819 0.8668 0.1161 Uiso 1.0 2 calc R . .
H149 H 0.1094 0.6848 0.7446 0.1048 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXD (Schneider, et al., 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.369(9) yes . .
O1 C7 1.432(9) yes . .
O2 C4 1.390(9) yes . .
O2 C14 1.417(11) yes . .
O3 C17 1.358(9) yes . .
O3 C22 1.437(10) yes . .
O4 C20 1.356(9) yes . .
O4 C23 1.427(10) yes . .
O5 C32 1.386(9) yes . .
O5 C37 1.408(11) yes . .
O6 C35 1.376(10) yes . .
O6 C38 1.402(11) yes . .
O7 C47 1.372(9) yes . .
O7 C52 1.420(11) yes . .
O8 C50 1.392(8) yes . .
O8 C53 1.434(9) yes . .
O9 C62 1.393(9) yes . .
O9 C67 1.389(11) yes . .
O10 C65 1.395(8) yes . .
O10 C68 1.356(11) yes . .
O11 C76 1.359(8) yes . .
O11 C82 1.406(9) yes . .
O12 C79 1.371(8) yes . .
O12 C89 1.419(10) yes . .
O13 C93 1.384(8) yes . .
O13 C97 1.407(10) yes . .
O14 C96 1.388(9) yes . .
O14 C98 1.367(11) yes . .
O15 C108 1.374(10) yes . .
O15 C112 1.412(11) yes . .
O16 C111 1.374(8) yes . .
O16 C113 1.395(9) yes . .
O17 C123 1.377(9) yes . .
O17 C127 1.424(10) yes . .
O18 C126 1.379(9) yes . .
O18 C128 1.410(9) yes . .
O19 C138 1.387(8) yes . .
O19 C142 1.446(10) yes . .
O20 C141 1.379(8) yes . .
O20 C143 1.412(9) yes . .
O21 C152 1.18(3) yes . .
O22 C152 1.275(18) yes . .
O22 C153 1.45(2) yes . .
O23 C156 1.13(4) yes . .
O24 C156 1.38(4) yes . .
O24 C157 1.43(3) yes . .
C1 C2 1.393(11) yes . .
C1 C6 1.377(10) yes . .
C2 C3 1.389(10) yes . .
C3 C4 1.381(10) yes . .
C3 C15 1.526(11) yes . .
C4 C5 1.371(10) yes . .
C5 C6 1.372(10) yes . .
C6 C75 1.520(10) yes . .
C7 C8 1.491(12) yes . .
C8 C9 1.381(12) yes . .
C8 C13 1.399(12) yes . .
C9 C10 1.367(13) yes . .
C10 C11 1.399(13) yes . .
C11 C12 1.374(15) yes . .
C12 C13 1.352(14) yes . .
C15 C16 1.504(10) yes . .
C16 C17 1.399(10) yes . .
C16 C21 1.382(11) yes . .
C17 C18 1.387(10) yes . .
C18 C19 1.360(11) yes . .
C19 C20 1.406(11) yes . .
C19 C30 1.514(10) yes . .
C20 C21 1.382(10) yes . .
C23 C24 1.509(11) yes . .
C24 C25 1.346(13) yes . .
C24 C29 1.348(14) yes . .
C25 C26 1.384(15) yes . .
C26 C27 1.346(17) yes . .
C27 C28 1.355(19) yes . .
C28 C29 1.377(15) yes . .
C30 C31 1.519(11) yes . .
C31 C32 1.389(11) yes . .
C31 C36 1.401(11) yes . .
C32 C33 1.398(11) yes . .
C33 C34 1.369(10) yes . .
C34 C35 1.391(11) yes . .
C34 C45 1.507(12) yes . .
C35 C36 1.375(13) yes . .
C38 C39 1.508(15) yes . .
C39 C40 1.334(18) yes . .
C39 C44 1.379(16) yes . .
C40 C41 1.406(16) yes . .
C41 C42 1.311(16) yes . .
C42 C43 1.344(19) yes . .
C43 C44 1.453(19) yes . .
C45 C46 1.507(10) yes . .
C46 C47 1.369(11) yes . .
C46 C51 1.404(10) yes . .
C47 C48 1.386(10) yes . .
C48 C49 1.380(10) yes . .
C49 C50 1.404(10) yes . .
C49 C60 1.506(10) yes . .
C50 C51 1.373(10) yes . .
C53 C54 1.478(10) yes . .
C54 C55 1.383(10) yes . .
C54 C59 1.389(11) yes . .
C55 C56 1.390(11) yes . .
C56 C57 1.360(12) yes . .
C57 C58 1.350(12) yes . .
C58 C59 1.357(12) yes . .
C60 C61 1.501(9) yes . .
C61 C62 1.385(10) yes . .
C61 C66 1.377(10) yes . .
C62 C63 1.373(10) yes . .
C63 C64 1.391(10) yes . .
C64 C65 1.395(10) yes . .
C64 C75 1.504(9) yes . .
C65 C66 1.375(9) yes . .
C68 C69 1.481(12) yes . .
C69 C70 1.399(12) yes . .
C69 C74 1.335(12) yes . .
C70 C71 1.361(12) yes . .
C71 C72 1.333(13) yes . .
C72 C73 1.349(16) yes . .
C73 C74 1.407(13) yes . .
C76 C77 1.394(10) yes . .
C76 C81 1.387(10) yes . .
C77 C78 1.389(10) yes . .
C77 C90 1.502(10) yes . .
C78 C79 1.378(10) yes . .
C79 C80 1.385(10) yes . .
C80 C81 1.384(9) yes . .
C80 C150 1.501(10) yes . .
C82 C83 1.497(11) yes . .
C83 C84 1.380(13) yes . .
C83 C88 1.359(12) yes . .
C84 C85 1.375(15) yes . .
C85 C86 1.284(14) yes . .
C86 C87 1.371(16) yes . .
C87 C88 1.422(14) yes . .
C90 C91 1.509(10) yes . .
C91 C92 1.388(10) yes . .
C91 C96 1.386(10) yes . .
C92 C93 1.350(9) yes . .
C93 C94 1.393(10) yes . .
C94 C95 1.379(10) yes . .
C94 C105 1.525(9) yes . .
C95 C96 1.361(9) yes . .
C98 C99 1.490(13) yes . .
C99 C100 1.349(13) yes . .
C99 C104 1.393(14) yes . .
C100 C101 1.349(14) yes . .
C101 C102 1.379(18) yes . .
C102 C103 1.376(16) yes . .
C103 C104 1.348(16) yes . .
C105 C106 1.514(9) yes . .
C106 C107 1.399(10) yes . .
C106 C111 1.372(10) yes . .
C107 C108 1.376(10) yes . .
C108 C109 1.381(11) yes . .
C109 C110 1.367(10) yes . .
C109 C120 1.526(10) yes . .
C110 C111 1.395(9) yes . .
C113 C114 1.487(11) yes . .
C114 C115 1.392(12) yes . .
C114 C119 1.357(12) yes . .
C115 C116 1.370(13) yes . .
C116 C117 1.387(14) yes . .
C117 C118 1.376(14) yes . .
C118 C119 1.373(13) yes . .
C120 C121 1.503(10) yes . .
C121 C122 1.385(10) yes . .
C121 C126 1.383(10) yes . .
C122 C123 1.373(11) yes . .
C123 C124 1.387(10) yes . .
C124 C125 1.385(10) yes . .
C124 C135 1.502(10) yes . .
C125 C126 1.399(10) yes . .
C128 C129 1.489(10) yes . .
C129 C130 1.388(11) yes . .
C129 C134 1.385(11) yes . .
C130 C131 1.383(12) yes . .
C131 C132 1.359(13) yes . .
C132 C133 1.362(13) yes . .
C133 C134 1.372(11) yes . .
C135 C136 1.519(9) yes . .
C136 C137 1.386(10) yes . .
C136 C141 1.387(10) yes . .
C137 C138 1.367(9) yes . .
C138 C139 1.388(10) yes . .
C139 C140 1.407(9) yes . .
C139 C150 1.488(9) yes . .
C140 C141 1.381(9) yes . .
C143 C144 1.498(10) yes . .
C144 C145 1.364(12) yes . .
C144 C149 1.363(13) yes . .
C145 C146 1.366(12) yes . .
C146 C147 1.358(16) yes . .
C147 C148 1.341(17) yes . .
C148 C149 1.391(13) yes . .
C151 C152 1.47(3) yes . .
C153 C154 1.40(3) yes . .
C155 C156 1.52(4) yes . .
C157 C158 1.57(4) yes . .
C159 C160 1.42(3) yes . .
C160 C161 1.48(3) yes . .
C161 C162 1.49(3) yes . .
C162 C163 1.47(3) yes . .
C163 C164 1.37(3) yes . .
C2 H2 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C18 H18 0.950 no . .
C21 H21 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C33 H33 0.950 no . .
C36 H36 0.950 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C48 H48 0.950 no . .
C51 H51 0.950 no . .
C52 H52A 0.980 no . .
C52 H52B 0.980 no . .
C52 H52C 0.980 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C60 H60A 0.990 no . .
C60 H60B 0.990 no . .
C63 H63 0.950 no . .
C66 H66 0.950 no . .
C67 H67A 0.980 no . .
C67 H67B 0.980 no . .
C67 H67C 0.980 no . .
C68 H68A 0.990 no . .
C68 H68B 0.990 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C75 H75A 0.990 no . .
C75 H75B 0.990 no . .
C78 H78 0.950 no . .
C81 H81 0.950 no . .
C82 H82A 0.990 no . .
C82 H82B 0.990 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .
C86 H86 0.950 no . .
C87 H87 0.950 no . .
C88 H88 0.950 no . .
C89 H89A 0.980 no . .
C89 H89B 0.980 no . .
C89 H89C 0.980 no . .
C90 H90A 0.990 no . .
C90 H90B 0.990 no . .
C92 H92 0.950 no . .
C95 H95 0.950 no . .
C97 H97A 0.980 no . .
C97 H97B 0.980 no . .
C97 H97C 0.980 no . .
C98 H98A 0.990 no . .
C98 H98B 0.990 no . .
C100 H100 0.950 no . .
C101 H101 0.950 no . .
C102 H102 0.950 no . .
C103 H103 0.950 no . .
C104 H104 0.950 no . .
C105 H10A 0.990 no . .
C105 H10B 0.990 no . .
C107 H107 0.950 no . .
C110 H110 0.950 no . .
C112 H11A 0.980 no . .
C112 H11B 0.980 no . .
C112 H11C 0.980 no . .
C113 H11D 0.990 no . .
C113 H11E 0.990 no . .
C115 H115 0.950 no . .
C116 H116 0.950 no . .
C117 H117 0.950 no . .
C118 H118 0.950 no . .
C119 H119 0.950 no . .
C120 H12A 0.990 no . .
C120 H12B 0.990 no . .
C122 H122 0.950 no . .
C125 H125 0.950 no . .
C127 H12C 0.980 no . .
C127 H12D 0.980 no . .
C127 H12E 0.980 no . .
C128 H12F 0.990 no . .
C128 H12G 0.990 no . .
C130 H130 0.950 no . .
C131 H131 0.950 no . .
C132 H132 0.950 no . .
C133 H133 0.950 no . .
C134 H134 0.950 no . .
C135 H13A 0.990 no . .
C135 H13B 0.990 no . .
C137 H137 0.950 no . .
C140 H140 0.950 no . .
C142 H14D 0.980 no . .
C142 H14E 0.980 no . .
C142 H14F 0.980 no . .
C143 H14G 0.990 no . .
C143 H14H 0.990 no . .
C145 H145 0.950 no . .
C146 H146 0.950 no . .
C147 H147 0.950 no . .
C148 H148 0.950 no . .
C149 H149 0.950 no . .
C150 H15C 0.990 no . .
C150 H15D 0.990 no . .
C151 H15M 0.980 no . .
C151 H15N 0.980 no . .
C151 H15O 0.980 no . .
C153 H15P 0.990 no . .
C153 H15Q 0.990 no . .
C154 H15R 0.980 no . .
C154 H15S 0.980 no . .
C154 H15T 0.980 no . .
C155 H15E 0.980 no . .
C155 H15F 0.980 no . .
C155 H15G 0.980 no . .
C157 H15H 0.990 no . .
C157 H15I 0.990 no . .
C158 H15J 0.980 no . .
C158 H15K 0.980 no . .
C158 H15L 0.980 no . .
C159 H15U 0.980 no . .
C159 H15V 0.980 no . .
C159 H15W 0.980 no . .
C160 H16A 0.990 no . .
C160 H16B 0.990 no . .
C161 H16H 0.990 no . .
C161 H16I 0.990 no . .
C162 H16J 0.990 no . .
C162 H16K 0.990 no . .
C163 H16C 0.990 no . .
C163 H16D 0.990 no . .
C164 H16E 0.980 no . .
C164 H16F 0.980 no . .
C164 H16G 0.980 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 O1 C7 119.4(6) yes . . .
C4 O2 C14 117.8(6) yes . . .
C17 O3 C22 116.6(6) yes . . .
C20 O4 C23 117.9(6) yes . . .
C32 O5 C37 116.7(6) yes . . .
C35 O6 C38 119.0(7) yes . . .
C47 O7 C52 117.8(6) yes . . .
C50 O8 C53 116.7(5) yes . . .
C62 O9 C67 117.6(7) yes . . .
C65 O10 C68 118.9(6) yes . . .
C76 O11 C82 117.4(6) yes . . .
C79 O12 C89 118.0(6) yes . . .
C93 O13 C97 115.7(6) yes . . .
C96 O14 C98 120.4(6) yes . . .
C108 O15 C112 118.8(7) yes . . .
C111 O16 C113 117.8(6) yes . . .
C123 O17 C127 117.6(6) yes . . .
C126 O18 C128 118.3(6) yes . . .
C138 O19 C142 117.0(6) yes . . .
C141 O20 C143 119.0(5) yes . . .
C152 O22 C153 122.6(13) yes . . .
C156 O24 C157 102.0(18) yes . . .
O1 C1 C2 124.0(6) yes . . .
O1 C1 C6 115.3(7) yes . . .
C2 C1 C6 120.6(7) yes . . .
C1 C2 C3 119.9(7) yes . . .
C2 C3 C4 118.5(7) yes . . .
C2 C3 C15 120.5(7) yes . . .
C4 C3 C15 121.0(7) yes . . .
O2 C4 C3 116.3(7) yes . . .
O2 C4 C5 122.6(7) yes . . .
C3 C4 C5 121.0(7) yes . . .
C4 C5 C6 120.9(7) yes . . .
C1 C6 C5 118.9(7) yes . . .
C1 C6 C75 121.0(6) yes . . .
C5 C6 C75 120.1(6) yes . . .
O1 C7 C8 106.9(7) yes . . .
C7 C8 C9 123.0(7) yes . . .
C7 C8 C13 119.0(8) yes . . .
C9 C8 C13 118.0(8) yes . . .
C8 C9 C10 121.6(8) yes . . .
C9 C10 C11 119.2(9) yes . . .
C10 C11 C12 119.5(10) yes . . .
C11 C12 C13 120.7(9) yes . . .
C8 C13 C12 121.0(9) yes . . .
C3 C15 C16 112.2(6) yes . . .
C15 C16 C17 120.6(7) yes . . .
C15 C16 C21 120.5(7) yes . . .
C17 C16 C21 118.9(6) yes . . .
O3 C17 C16 116.6(6) yes . . .
O3 C17 C18 124.4(7) yes . . .
C16 C17 C18 119.0(7) yes . . .
C17 C18 C19 122.4(7) yes . . .
C18 C19 C20 118.7(7) yes . . .
C18 C19 C30 120.6(7) yes . . .
C20 C19 C30 120.6(7) yes . . .
O4 C20 C19 116.1(6) yes . . .
O4 C20 C21 124.4(7) yes . . .
C19 C20 C21 119.5(7) yes . . .
C16 C21 C20 121.5(7) yes . . .
O4 C23 C24 107.7(6) yes . . .
C23 C24 C25 121.9(8) yes . . .
C23 C24 C29 120.8(8) yes . . .
C25 C24 C29 117.3(9) yes . . .
C24 C25 C26 121.6(10) yes . . .
C25 C26 C27 120.3(11) yes . . .
C26 C27 C28 118.7(10) yes . . .
C27 C28 C29 119.8(12) yes . . .
C24 C29 C28 122.1(11) yes . . .
C19 C30 C31 110.4(6) yes . . .
C30 C31 C32 121.3(7) yes . . .
C30 C31 C36 120.7(7) yes . . .
C32 C31 C36 117.9(8) yes . . .
O5 C32 C31 115.6(7) yes . . .
O5 C32 C33 123.7(7) yes . . .
C31 C32 C33 120.7(7) yes . . .
C32 C33 C34 120.7(7) yes . . .
C33 C34 C35 119.0(8) yes . . .
C33 C34 C45 121.4(7) yes . . .
C35 C34 C45 119.6(7) yes . . .
O6 C35 C34 116.2(8) yes . . .
O6 C35 C36 123.0(7) yes . . .
C34 C35 C36 120.8(7) yes . . .
C31 C36 C35 120.8(8) yes . . .
O6 C38 C39 107.8(9) yes . . .
C38 C39 C40 122.3(10) yes . . .
C38 C39 C44 118.0(11) yes . . .
C40 C39 C44 119.7(11) yes . . .
C39 C40 C41 120.6(10) yes . . .
C40 C41 C42 120.5(12) yes . . .
C41 C42 C43 121.8(12) yes . . .
C42 C43 C44 118.1(11) yes . . .
C39 C44 C43 118.4(12) yes . . .
C34 C45 C46 111.7(6) yes . . .
C45 C46 C47 121.1(7) yes . . .
C45 C46 C51 120.4(7) yes . . .
C47 C46 C51 118.5(7) yes . . .
O7 C47 C46 116.3(6) yes . . .
O7 C47 C48 123.2(7) yes . . .
C46 C47 C48 120.5(7) yes . . .
C47 C48 C49 121.8(7) yes . . .
C48 C49 C50 117.8(6) yes . . .
C48 C49 C60 120.2(7) yes . . .
C50 C49 C60 122.0(6) yes . . .
O8 C50 C49 115.8(6) yes . . .
O8 C50 C51 123.8(6) yes . . .
C49 C50 C51 120.4(6) yes . . .
C46 C51 C50 121.0(7) yes . . .
O8 C53 C54 109.2(6) yes . . .
C53 C54 C55 121.0(7) yes . . .
C53 C54 C59 121.9(6) yes . . .
C55 C54 C59 117.2(7) yes . . .
C54 C55 C56 120.4(7) yes . . .
C55 C56 C57 120.3(7) yes . . .
C56 C57 C58 119.6(8) yes . . .
C57 C58 C59 121.0(8) yes . . .
C54 C59 C58 121.4(7) yes . . .
C49 C60 C61 111.5(6) yes . . .
C60 C61 C62 120.9(6) yes . . .
C60 C61 C66 121.5(6) yes . . .
C62 C61 C66 117.6(6) yes . . .
O9 C62 C61 116.9(6) yes . . .
O9 C62 C63 121.5(7) yes . . .
C61 C62 C63 121.6(7) yes . . .
C62 C63 C64 121.0(7) yes . . .
C63 C64 C65 117.1(6) yes . . .
C63 C64 C75 120.7(6) yes . . .
C65 C64 C75 122.1(6) yes . . .
O10 C65 C64 115.9(6) yes . . .
O10 C65 C66 122.9(6) yes . . .
C64 C65 C66 121.2(6) yes . . .
C61 C66 C65 121.5(6) yes . . .
O10 C68 C69 110.7(8) yes . . .
C68 C69 C70 120.7(8) yes . . .
C68 C69 C74 122.4(8) yes . . .
C70 C69 C74 116.8(8) yes . . .
C69 C70 C71 121.9(9) yes . . .
C70 C71 C72 120.5(9) yes . . .
C71 C72 C73 119.4(9) yes . . .
C72 C73 C74 120.6(9) yes . . .
C69 C74 C73 120.7(9) yes . . .
C6 C75 C64 110.0(6) yes . . .
O11 C76 C77 116.4(6) yes . . .
O11 C76 C81 123.4(6) yes . . .
C77 C76 C81 120.2(6) yes . . .
C76 C77 C78 118.3(6) yes . . .
C76 C77 C90 120.3(6) yes . . .
C78 C77 C90 121.4(6) yes . . .
C77 C78 C79 121.2(6) yes . . .
O12 C79 C78 123.2(6) yes . . .
O12 C79 C80 116.4(6) yes . . .
C78 C79 C80 120.4(6) yes . . .
C79 C80 C81 118.9(6) yes . . .
C79 C80 C150 121.4(6) yes . . .
C81 C80 C150 119.7(6) yes . . .
C76 C81 C80 120.9(6) yes . . .
O11 C82 C83 109.9(7) yes . . .
C82 C83 C84 120.0(8) yes . . .
C82 C83 C88 119.9(8) yes . . .
C84 C83 C88 120.1(8) yes . . .
C83 C84 C85 120.0(9) yes . . .
C84 C85 C86 120.8(11) yes . . .
C85 C86 C87 122.1(10) yes . . .
C86 C87 C88 119.1(9) yes . . .
C83 C88 C87 117.9(9) yes . . .
C77 C90 C91 111.5(6) yes . . .
C90 C91 C92 120.2(6) yes . . .
C90 C91 C96 122.3(6) yes . . .
C92 C91 C96 117.4(6) yes . . .
C91 C92 C93 122.0(6) yes . . .
O13 C93 C92 123.7(6) yes . . .
O13 C93 C94 116.1(6) yes . . .
C92 C93 C94 120.2(6) yes . . .
C93 C94 C95 118.4(6) yes . . .
C93 C94 C105 121.2(6) yes . . .
C95 C94 C105 120.4(6) yes . . .
C94 C95 C96 120.9(6) yes . . .
O14 C96 C91 115.0(6) yes . . .
O14 C96 C95 123.9(6) yes . . .
C91 C96 C95 121.0(6) yes . . .
O14 C98 C99 107.9(8) yes . . .
C98 C99 C100 124.3(8) yes . . .
C98 C99 C104 117.4(8) yes . . .
C100 C99 C104 118.0(9) yes . . .
C99 C100 C101 122.8(10) yes . . .
C100 C101 C102 118.6(10) yes . . .
C101 C102 C103 119.4(10) yes . . .
C102 C103 C104 120.4(11) yes . . .
C99 C104 C103 120.0(10) yes . . .
C94 C105 C106 112.0(6) yes . . .
C105 C106 C107 120.3(6) yes . . .
C105 C106 C111 120.9(6) yes . . .
C107 C106 C111 118.7(6) yes . . .
C106 C107 C108 120.9(7) yes . . .
O15 C108 C107 122.7(7) yes . . .
O15 C108 C109 117.0(6) yes . . .
C107 C108 C109 120.2(7) yes . . .
C108 C109 C110 118.9(6) yes . . .
C108 C109 C120 121.3(6) yes . . .
C110 C109 C120 119.8(7) yes . . .
C109 C110 C111 121.5(7) yes . . .
O16 C111 C106 118.1(6) yes . . .
O16 C111 C110 122.2(6) yes . . .
C106 C111 C110 119.7(6) yes . . .
O16 C113 C114 111.5(6) yes . . .
C113 C114 C115 120.6(7) yes . . .
C113 C114 C119 120.2(8) yes . . .
C115 C114 C119 119.0(8) yes . . .
C114 C115 C116 120.5(8) yes . . .
C115 C116 C117 119.7(9) yes . . .
C116 C117 C118 119.6(9) yes . . .
C117 C118 C119 119.8(9) yes . . .
C114 C119 C118 121.4(8) yes . . .
C109 C120 C121 110.4(6) yes . . .
C120 C121 C122 121.7(7) yes . . .
C120 C121 C126 119.7(6) yes . . .
C122 C121 C126 118.6(7) yes . . .
C121 C122 C123 121.1(7) yes . . .
O17 C123 C122 123.5(7) yes . . .
O17 C123 C124 116.0(6) yes . . .
C122 C123 C124 120.5(7) yes . . .
C123 C124 C125 119.4(7) yes . . .
C123 C124 C135 120.3(7) yes . . .
C125 C124 C135 120.3(6) yes . . .
C124 C125 C126 119.5(7) yes . . .
O18 C126 C121 116.6(6) yes . . .
O18 C126 C125 122.5(6) yes . . .
C121 C126 C125 120.9(7) yes . . .
O18 C128 C129 107.5(6) yes . . .
C128 C129 C130 119.9(7) yes . . .
C128 C129 C134 121.5(7) yes . . .
C130 C129 C134 118.6(7) yes . . .
C129 C130 C131 120.1(8) yes . . .
C130 C131 C132 120.8(9) yes . . .
C131 C132 C133 119.0(8) yes . . .
C132 C133 C134 121.9(8) yes . . .
C129 C134 C133 119.6(7) yes . . .
C124 C135 C136 111.6(6) yes . . .
C135 C136 C137 119.9(6) yes . . .
C135 C136 C141 121.4(6) yes . . .
C137 C136 C141 118.7(6) yes . . .
C136 C137 C138 120.5(6) yes . . .
O19 C138 C137 123.0(6) yes . . .
O19 C138 C139 115.0(6) yes . . .
C137 C138 C139 122.1(6) yes . . .
C138 C139 C140 117.3(6) yes . . .
C138 C139 C150 122.1(6) yes . . .
C140 C139 C150 120.6(6) yes . . .
C139 C140 C141 120.5(6) yes . . .
O20 C141 C136 116.5(6) yes . . .
O20 C141 C140 122.5(6) yes . . .
C136 C141 C140 120.9(6) yes . . .
O20 C143 C144 108.2(6) yes . . .
C143 C144 C145 121.6(7) yes . . .
C143 C144 C149 120.1(8) yes . . .
C145 C144 C149 118.3(8) yes . . .
C144 C145 C146 120.8(9) yes . . .
C145 C146 C147 120.7(10) yes . . .
C146 C147 C148 119.4(9) yes . . .
C147 C148 C149 120.4(11) yes . . .
C144 C149 C148 120.4(10) yes . . .
C80 C150 C139 111.8(6) yes . . .
O21 C152 O22 118.2(17) yes . . .
O21 C152 C151 122.5(16) yes . . .
O22 C152 C151 119.2(15) yes . . .
O22 C153 C154 113.4(15) yes . . .
O23 C156 O24 134(3) yes . . .
O23 C156 C155 118(3) yes . . .
O24 C156 C155 107(2) yes . . .
O24 C157 C158 103.3(17) yes . . .
C159 C160 C161 125.7(15) yes . . .
C160 C161 C162 122.3(16) yes . . .
C161 C162 C163 115.0(16) yes . . .
C162 C163 C164 120.1(17) yes . . .
C1 C2 H2 120.053 no . . .
C3 C2 H2 120.060 no . . .
C4 C5 H5 119.559 no . . .
C6 C5 H5 119.556 no . . .
O1 C7 H7A 110.324 no . . .
O1 C7 H7B 110.330 no . . .
C8 C7 H7A 110.337 no . . .
C8 C7 H7B 110.346 no . . .
H7A C7 H7B 108.573 no . . .
C8 C9 H9 119.216 no . . .
C10 C9 H9 119.193 no . . .
C9 C10 H10 120.386 no . . .
C11 C10 H10 120.396 no . . .
C10 C11 H11 120.260 no . . .
C12 C11 H11 120.252 no . . .
C11 C12 H12 119.653 no . . .
C13 C12 H12 119.632 no . . .
C8 C13 H13 119.522 no . . .
C12 C13 H13 119.515 no . . .
O2 C14 H14A 109.478 no . . .
O2 C14 H14B 109.482 no . . .
O2 C14 H14C 109.469 no . . .
H14A C14 H14B 109.470 no . . .
H14A C14 H14C 109.457 no . . .
H14B C14 H14C 109.471 no . . .
C3 C15 H15A 109.166 no . . .
C3 C15 H15B 109.170 no . . .
C16 C15 H15A 109.179 no . . .
C16 C15 H15B 109.171 no . . .
H15A C15 H15B 107.890 no . . .
C17 C18 H18 118.802 no . . .
C19 C18 H18 118.792 no . . .
C16 C21 H21 119.271 no . . .
C20 C21 H21 119.275 no . . .
O3 C22 H22A 109.469 no . . .
O3 C22 H22B 109.481 no . . .
O3 C22 H22C 109.469 no . . .
H22A C22 H22B 109.470 no . . .
H22A C22 H22C 109.482 no . . .
H22B C22 H22C 109.457 no . . .
O4 C23 H23A 110.183 no . . .
O4 C23 H23B 110.177 no . . .
C24 C23 H23A 110.181 no . . .
C24 C23 H23B 110.168 no . . .
H23A C23 H23B 108.478 no . . .
C24 C25 H25 119.199 no . . .
C26 C25 H25 119.214 no . . .
C25 C26 H26 119.852 no . . .
C27 C26 H26 119.849 no . . .
C26 C27 H27 120.662 no . . .
C28 C27 H27 120.654 no . . .
C27 C28 H28 120.080 no . . .
C29 C28 H28 120.076 no . . .
C24 C29 H29 118.967 no . . .
C28 C29 H29 118.980 no . . .
C19 C30 H30A 109.566 no . . .
C19 C30 H30B 109.560 no . . .
C31 C30 H30A 109.566 no . . .
C31 C30 H30B 109.569 no . . .
H30A C30 H30B 108.101 no . . .
C32 C33 H33 119.626 no . . .
C34 C33 H33 119.638 no . . .
C31 C36 H36 119.591 no . . .
C35 C36 H36 119.581 no . . .
O5 C37 H37A 109.477 no . . .
O5 C37 H37B 109.464 no . . .
O5 C37 H37C 109.476 no . . .
H37A C37 H37B 109.463 no . . .
H37A C37 H37C 109.474 no . . .
H37B C37 H37C 109.475 no . . .
O6 C38 H38A 110.143 no . . .
O6 C38 H38B 110.145 no . . .
C39 C38 H38A 110.159 no . . .
C39 C38 H38B 110.152 no . . .
H38A C38 H38B 108.458 no . . .
C39 C40 H40 119.695 no . . .
C41 C40 H40 119.674 no . . .
C40 C41 H41 119.770 no . . .
C42 C41 H41 119.763 no . . .
C41 C42 H42 119.115 no . . .
C43 C42 H42 119.129 no . . .
C42 C43 H43 120.959 no . . .
C44 C43 H43 120.939 no . . .
C39 C44 H44 120.819 no . . .
C43 C44 H44 120.820 no . . .
C34 C45 H45A 109.282 no . . .
C34 C45 H45B 109.278 no . . .
C46 C45 H45A 109.279 no . . .
C46 C45 H45B 109.279 no . . .
H45A C45 H45B 107.942 no . . .
C47 C48 H48 119.121 no . . .
C49 C48 H48 119.115 no . . .
C46 C51 H51 119.500 no . . .
C50 C51 H51 119.489 no . . .
O7 C52 H52A 109.470 no . . .
O7 C52 H52B 109.469 no . . .
O7 C52 H52C 109.479 no . . .
H52A C52 H52B 109.458 no . . .
H52A C52 H52C 109.475 no . . .
H52B C52 H52C 109.477 no . . .
O8 C53 H53A 109.850 no . . .
O8 C53 H53B 109.852 no . . .
C54 C53 H53A 109.844 no . . .
C54 C53 H53B 109.858 no . . .
H53A C53 H53B 108.271 no . . .
C54 C55 H55 119.809 no . . .
C56 C55 H55 119.794 no . . .
C55 C56 H56 119.855 no . . .
C57 C56 H56 119.839 no . . .
C56 C57 H57 120.179 no . . .
C58 C57 H57 120.185 no . . .
C57 C58 H58 119.517 no . . .
C59 C58 H58 119.513 no . . .
C54 C59 H59 119.286 no . . .
C58 C59 H59 119.266 no . . .
C49 C60 H60A 109.317 no . . .
C49 C60 H60B 109.324 no . . .
C61 C60 H60A 109.326 no . . .
C61 C60 H60B 109.332 no . . .
H60A C60 H60B 107.958 no . . .
C62 C63 H63 119.499 no . . .
C64 C63 H63 119.502 no . . .
C61 C66 H66 119.274 no . . .
C65 C66 H66 119.267 no . . .
O9 C67 H67A 109.464 no . . .
O9 C67 H67B 109.469 no . . .
O9 C67 H67C 109.486 no . . .
H67A C67 H67B 109.470 no . . .
H67A C67 H67C 109.465 no . . .
H67B C67 H67C 109.473 no . . .
O10 C68 H68A 109.492 no . . .
O10 C68 H68B 109.489 no . . .
C69 C68 H68A 109.497 no . . .
C69 C68 H68B 109.495 no . . .
H68A C68 H68B 108.075 no . . .
C69 C70 H70 119.058 no . . .
C71 C70 H70 119.057 no . . .
C70 C71 H71 119.763 no . . .
C72 C71 H71 119.762 no . . .
C71 C72 H72 120.294 no . . .
C73 C72 H72 120.291 no . . .
C72 C73 H73 119.715 no . . .
C74 C73 H73 119.727 no . . .
C69 C74 H74 119.632 no . . .
C73 C74 H74 119.623 no . . .
C6 C75 H75A 109.663 no . . .
C6 C75 H75B 109.660 no . . .
C64 C75 H75A 109.666 no . . .
C64 C75 H75B 109.670 no . . .
H75A C75 H75B 108.176 no . . .
C77 C78 H78 119.395 no . . .
C79 C78 H78 119.395 no . . .
C76 C81 H81 119.560 no . . .
C80 C81 H81 119.548 no . . .
O11 C82 H82A 109.667 no . . .
O11 C82 H82B 109.675 no . . .
C83 C82 H82A 109.678 no . . .
C83 C82 H82B 109.681 no . . .
H82A C82 H82B 108.184 no . . .
C83 C84 H84 120.010 no . . .
C85 C84 H84 120.009 no . . .
C84 C85 H85 119.618 no . . .
C86 C85 H85 119.611 no . . .
C85 C86 H86 118.971 no . . .
C87 C86 H86 118.974 no . . .
C86 C87 H87 120.440 no . . .
C88 C87 H87 120.461 no . . .
C83 C88 H88 121.058 no . . .
C87 C88 H88 121.065 no . . .
O12 C89 H89A 109.467 no . . .
O12 C89 H89B 109.472 no . . .
O12 C89 H89C 109.467 no . . .
H89A C89 H89B 109.470 no . . .
H89A C89 H89C 109.472 no . . .
H89B C89 H89C 109.480 no . . .
C77 C90 H90A 109.324 no . . .
C77 C90 H90B 109.323 no . . .
C91 C90 H90A 109.312 no . . .
C91 C90 H90B 109.305 no . . .
H90A C90 H90B 107.959 no . . .
C91 C92 H92 118.996 no . . .
C93 C92 H92 118.997 no . . .
C94 C95 H95 119.537 no . . .
C96 C95 H95 119.526 no . . .
O13 C97 H97A 109.466 no . . .
O13 C97 H97B 109.466 no . . .
O13 C97 H97C 109.469 no . . .
H97A C97 H97B 109.471 no . . .
H97A C97 H97C 109.471 no . . .
H97B C97 H97C 109.484 no . . .
O14 C98 H98A 110.123 no . . .
O14 C98 H98B 110.128 no . . .
C99 C98 H98A 110.128 no . . .
C99 C98 H98B 110.124 no . . .
H98A C98 H98B 108.466 no . . .
C99 C100 H100 118.578 no . . .
C101 C100 H100 118.582 no . . .
C100 C101 H101 120.721 no . . .
C102 C101 H101 120.720 no . . .
C101 C102 H102 120.284 no . . .
C103 C102 H102 120.269 no . . .
C102 C103 H103 119.812 no . . .
C104 C103 H103 119.820 no . . .
C99 C104 H104 119.988 no . . .
C103 C104 H104 119.984 no . . .
C94 C105 H10A 109.201 no . . .
C94 C105 H10B 109.216 no . . .
C106 C105 H10A 109.206 no . . .
C106 C105 H10B 109.207 no . . .
H10A C105 H10B 107.909 no . . .
C106 C107 H107 119.556 no . . .
C108 C107 H107 119.555 no . . .
C109 C110 H110 119.238 no . . .
C111 C110 H110 119.226 no . . .
O15 C112 H11A 109.471 no . . .
O15 C112 H11B 109.466 no . . .
O15 C112 H11C 109.477 no . . .
H11A C112 H11B 109.472 no . . .
H11A C112 H11C 109.465 no . . .
H11B C112 H11C 109.476 no . . .
O16 C113 H11D 109.332 no . . .
O16 C113 H11E 109.314 no . . .
C114 C113 H11D 109.339 no . . .
C114 C113 H11E 109.336 no . . .
H11D C113 H11E 107.971 no . . .
C114 C115 H115 119.762 no . . .
C116 C115 H115 119.746 no . . .
C115 C116 H116 120.152 no . . .
C117 C116 H116 120.146 no . . .
C116 C117 H117 120.190 no . . .
C118 C117 H117 120.210 no . . .
C117 C118 H118 120.127 no . . .
C119 C118 H118 120.116 no . . .
C114 C119 H119 119.312 no . . .
C118 C119 H119 119.308 no . . .
C109 C120 H12A 109.565 no . . .
C109 C120 H12B 109.556 no . . .
C121 C120 H12A 109.569 no . . .
C121 C120 H12B 109.573 no . . .
H12A C120 H12B 108.109 no . . .
C121 C122 H122 119.460 no . . .
C123 C122 H122 119.468 no . . .
C124 C125 H125 120.262 no . . .
C126 C125 H125 120.232 no . . .
O17 C127 H12C 109.480 no . . .
O17 C127 H12D 109.478 no . . .
O17 C127 H12E 109.471 no . . .
H12C C127 H12D 109.473 no . . .
H12C C127 H12E 109.461 no . . .
H12D C127 H12E 109.465 no . . .
O18 C128 H12F 110.218 no . . .
O18 C128 H12G 110.199 no . . .
C129 C128 H12F 110.209 no . . .
C129 C128 H12G 110.198 no . . .
H12F C128 H12G 108.490 no . . .
C129 C130 H130 119.934 no . . .
C131 C130 H130 119.944 no . . .
C130 C131 H131 119.588 no . . .
C132 C131 H131 119.594 no . . .
C131 C132 H132 120.509 no . . .
C133 C132 H132 120.531 no . . .
C132 C133 H133 119.076 no . . .
C134 C133 H133 119.063 no . . .
C129 C134 H134 120.186 no . . .
C133 C134 H134 120.176 no . . .
C124 C135 H13A 109.293 no . . .
C124 C135 H13B 109.306 no . . .
C136 C135 H13A 109.306 no . . .
C136 C135 H13B 109.312 no . . .
H13A C135 H13B 107.954 no . . .
C136 C137 H137 119.743 no . . .
C138 C137 H137 119.740 no . . .
C139 C140 H140 119.744 no . . .
C141 C140 H140 119.738 no . . .
O19 C142 H14D 109.477 no . . .
O19 C142 H14E 109.471 no . . .
O19 C142 H14F 109.477 no . . .
H14D C142 H14E 109.465 no . . .
H14D C142 H14F 109.466 no . . .
H14E C142 H14F 109.470 no . . .
O20 C143 H14G 110.070 no . . .
O20 C143 H14H 110.067 no . . .
C144 C143 H14G 110.061 no . . .
C144 C143 H14H 110.069 no . . .
H14G C143 H14H 108.407 no . . .
C144 C145 H145 119.591 no . . .
C146 C145 H145 119.581 no . . .
C145 C146 H146 119.662 no . . .
C147 C146 H146 119.670 no . . .
C146 C147 H147 120.303 no . . .
C148 C147 H147 120.316 no . . .
C147 C148 H148 119.812 no . . .
C149 C148 H148 119.822 no . . .
C144 C149 H149 119.801 no . . .
C148 C149 H149 119.802 no . . .
C80 C150 H15C 109.264 no . . .
C80 C150 H15D 109.267 no . . .
C139 C150 H15C 109.259 no . . .
C139 C150 H15D 109.248 no . . .
H15C C150 H15D 107.922 no . . .
C152 C151 H15M 109.460 no . . .
C152 C151 H15N 109.476 no . . .
C152 C151 H15O 109.470 no . . .
H15M C151 H15N 109.474 no . . .
H15M C151 H15O 109.474 no . . .
H15N C151 H15O 109.474 no . . .
O22 C153 H15P 108.896 no . . .
O22 C153 H15Q 108.880 no . . .
C154 C153 H15P 108.892 no . . .
C154 C153 H15Q 108.882 no . . .
H15P C153 H15Q 107.726 no . . .
C153 C154 H15R 109.470 no . . .
C153 C154 H15S 109.477 no . . .
C153 C154 H15T 109.482 no . . .
H15R C154 H15S 109.460 no . . .
H15R C154 H15T 109.474 no . . .
H15S C154 H15T 109.464 no . . .
C156 C155 H15E 109.465 no . . .
C156 C155 H15F 109.459 no . . .
C156 C155 H15G 109.479 no . . .
H15E C155 H15F 109.474 no . . .
H15E C155 H15G 109.478 no . . .
H15F C155 H15G 109.473 no . . .
O24 C157 H15H 111.106 no . . .
O24 C157 H15I 111.106 no . . .
C158 C157 H15H 111.095 no . . .
C158 C157 H15I 111.092 no . . .
H15H C157 H15I 109.060 no . . .
C157 C158 H15J 109.479 no . . .
C157 C158 H15K 109.478 no . . .
C157 C158 H15L 109.472 no . . .
H15J C158 H15K 109.469 no . . .
H15J C158 H15L 109.467 no . . .
H15K C158 H15L 109.463 no . . .
C160 C159 H15U 109.456 no . . .
C160 C159 H15V 109.473 no . . .
C160 C159 H15W 109.470 no . . .
H15U C159 H15V 109.473 no . . .
H15U C159 H15W 109.481 no . . .
H15V C159 H15W 109.473 no . . .
C159 C160 H16A 105.877 no . . .
C159 C160 H16B 105.891 no . . .
C161 C160 H16A 105.893 no . . .
C161 C160 H16B 105.881 no . . .
H16A C160 H16B 106.222 no . . .
C160 C161 H16H 106.764 no . . .
C160 C161 H16I 106.758 no . . .
C162 C161 H16H 106.772 no . . .
C162 C161 H16I 106.753 no . . .
H16H C161 H16I 106.616 no . . .
C161 C162 H16J 108.500 no . . .
C161 C162 H16K 108.519 no . . .
C163 C162 H16J 108.502 no . . .
C163 C162 H16K 108.511 no . . .
H16J C162 H16K 107.515 no . . .
C162 C163 H16C 107.306 no . . .
C162 C163 H16D 107.316 no . . .
C164 C163 H16C 107.303 no . . .
C164 C163 H16D 107.313 no . . .
H16C C163 H16D 106.897 no . . .
C163 C164 H16E 109.466 no . . .
C163 C164 H16F 109.466 no . . .
C163 C164 H16G 109.466 no . . .
H16E C164 H16F 109.478 no . . .
H16E C164 H16G 109.474 no . . .
H16F C164 H16G 109.477 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 O1 C7 C8 179.7(5) no . . . .
C7 O1 C1 C2 -0.5(9) no . . . .
C7 O1 C1 C6 178.8(5) no . . . .
C14 O2 C4 C3 170.5(6) no . . . .
C14 O2 C4 C5 -6.7(9) no . . . .
C22 O3 C17 C16 165.9(7) no . . . .
C22 O3 C17 C18 -14.6(10) no . . . .
C20 O4 C23 C24 179.1(6) no . . . .
C23 O4 C20 C19 180.0(6) no . . . .
C23 O4 C20 C21 -0.3(10) no . . . .
C37 O5 C32 C31 -178.3(6) no . . . .
C37 O5 C32 C33 2.3(9) no . . . .
C35 O6 C38 C39 168.0(6) no . . . .
C38 O6 C35 C34 -172.7(6) no . . . .
C38 O6 C35 C36 7.4(10) no . . . .
C52 O7 C47 C46 179.7(6) no . . . .
C52 O7 C47 C48 -1.2(10) no . . . .
C50 O8 C53 C54 -173.5(5) no . . . .
C53 O8 C50 C49 169.4(5) no . . . .
C53 O8 C50 C51 -10.5(9) no . . . .
C67 O9 C62 C61 167.8(8) no . . . .
C67 O9 C62 C63 -11.9(11) no . . . .
C65 O10 C68 C69 -162.3(6) no . . . .
C68 O10 C65 C64 150.3(6) no . . . .
C68 O10 C65 C66 -30.8(9) no . . . .
C76 O11 C82 C83 -169.7(5) no . . . .
C82 O11 C76 C77 176.3(5) no . . . .
C82 O11 C76 C81 -3.9(8) no . . . .
C89 O12 C79 C78 2.9(8) no . . . .
C89 O12 C79 C80 -175.3(5) no . . . .
C97 O13 C93 C92 9.4(10) no . . . .
C97 O13 C93 C94 -169.4(7) no . . . .
C96 O14 C98 C99 163.6(5) no . . . .
C98 O14 C96 C91 -148.7(6) no . . . .
C98 O14 C96 C95 33.5(9) no . . . .
C112 O15 C108 C107 -5.1(10) no . . . .
C112 O15 C108 C109 176.9(7) no . . . .
C111 O16 C113 C114 -167.0(6) no . . . .
C113 O16 C111 C106 -177.0(6) no . . . .
C113 O16 C111 C110 3.7(9) no . . . .
C127 O17 C123 C122 12.7(9) no . . . .
C127 O17 C123 C124 -167.6(5) no . . . .
C126 O18 C128 C129 -175.5(5) no . . . .
C128 O18 C126 C121 176.7(5) no . . . .
C128 O18 C126 C125 -4.1(8) no . . . .
C142 O19 C138 C137 4.8(11) no . . . .
C142 O19 C138 C139 -176.3(7) no . . . .
C141 O20 C143 C144 177.0(5) no . . . .
C143 O20 C141 C136 -173.1(6) no . . . .
C143 O20 C141 C140 8.4(9) no . . . .
C152 O22 C153 C154 167.1(13) no . . . .
C153 O22 C152 O21 -4(3) no . . . .
C153 O22 C152 C151 175.0(12) no . . . .
C156 O24 C157 C158 178.6(17) no . . . .
C157 O24 C156 O23 10(4) no . . . .
C157 O24 C156 C155 -178.4(17) no . . . .
O1 C1 C2 C3 -176.7(5) no . . . .
O1 C1 C6 C5 177.0(5) no . . . .
O1 C1 C6 C75 -0.0(9) no . . . .
C2 C1 C6 C5 -3.7(9) no . . . .
C2 C1 C6 C75 179.3(5) no . . . .
C6 C1 C2 C3 4.0(9) no . . . .
C1 C2 C3 C4 -0.7(9) no . . . .
C1 C2 C3 C15 -179.3(5) no . . . .
C2 C3 C4 O2 179.9(6) no . . . .
C2 C3 C4 C5 -2.9(10) no . . . .
C2 C3 C15 C16 -91.0(8) no . . . .
C4 C3 C15 C16 90.5(8) no . . . .
C15 C3 C4 O2 -1.5(9) no . . . .
C15 C3 C4 C5 175.7(6) no . . . .
O2 C4 C5 C6 -179.7(6) no . . . .
C3 C4 C5 C6 3.3(10) no . . . .
C4 C5 C6 C1 0.1(9) no . . . .
C4 C5 C6 C75 177.1(6) no . . . .
C1 C6 C75 C64 89.0(7) no . . . .
C5 C6 C75 C64 -87.9(7) no . . . .
O1 C7 C8 C9 27.0(9) no . . . .
O1 C7 C8 C13 -154.2(6) no . . . .
C7 C8 C9 C10 177.3(6) no . . . .
C7 C8 C13 C12 -177.9(6) no . . . .
C9 C8 C13 C12 0.9(11) no . . . .
C13 C8 C9 C10 -1.4(11) no . . . .
C8 C9 C10 C11 -0.1(12) no . . . .
C9 C10 C11 C12 2.2(13) no . . . .
C10 C11 C12 C13 -2.8(14) no . . . .
C11 C12 C13 C8 1.2(13) no . . . .
C3 C15 C16 C17 91.3(7) no . . . .
C3 C15 C16 C21 -87.4(8) no . . . .
C15 C16 C17 O3 1.2(9) no . . . .
C15 C16 C17 C18 -178.3(6) no . . . .
C15 C16 C21 C20 178.3(6) no . . . .
C17 C16 C21 C20 -0.4(10) no . . . .
C21 C16 C17 O3 179.9(6) no . . . .
C21 C16 C17 C18 0.4(10) no . . . .
O3 C17 C18 C19 -179.1(6) no . . . .
C16 C17 C18 C19 0.3(10) no . . . .
C17 C18 C19 C20 -1.1(11) no . . . .
C17 C18 C19 C30 176.2(6) no . . . .
C18 C19 C20 O4 -179.2(6) no . . . .
C18 C19 C20 C21 1.1(10) no . . . .
C18 C19 C30 C31 -91.6(8) no . . . .
C20 C19 C30 C31 85.6(8) no . . . .
C30 C19 C20 O4 3.5(10) no . . . .
C30 C19 C20 C21 -176.2(6) no . . . .
O4 C20 C21 C16 180.0(6) no . . . .
C19 C20 C21 C16 -0.3(10) no . . . .
O4 C23 C24 C25 40.2(10) no . . . .
O4 C23 C24 C29 -143.2(7) no . . . .
C23 C24 C25 C26 178.2(8) no . . . .
C23 C24 C29 C28 -177.1(8) no . . . .
C25 C24 C29 C28 -0.3(15) no . . . .
C29 C24 C25 C26 1.5(15) no . . . .
C24 C25 C26 C27 1.1(18) no . . . .
C25 C26 C27 C28 -4.8(19) no . . . .
C26 C27 C28 C29 6(2) no . . . .
C27 C28 C29 C24 -3.5(19) no . . . .
C19 C30 C31 C32 88.3(8) no . . . .
C19 C30 C31 C36 -87.4(8) no . . . .
C30 C31 C32 O5 3.6(9) no . . . .
C30 C31 C32 C33 -177.0(6) no . . . .
C30 C31 C36 C35 175.4(6) no . . . .
C32 C31 C36 C35 -0.5(10) no . . . .
C36 C31 C32 O5 179.4(6) no . . . .
C36 C31 C32 C33 -1.2(10) no . . . .
O5 C32 C33 C34 -179.4(5) no . . . .
C31 C32 C33 C34 1.3(10) no . . . .
C32 C33 C34 C35 0.3(10) no . . . .
C32 C33 C34 C45 176.9(6) no . . . .
C33 C34 C35 O6 178.1(6) no . . . .
C33 C34 C35 C36 -2.0(10) no . . . .
C33 C34 C45 C46 -88.9(8) no . . . .
C35 C34 C45 C46 87.7(8) no . . . .
C45 C34 C35 O6 1.5(9) no . . . .
C45 C34 C35 C36 -178.6(6) no . . . .
O6 C35 C36 C31 -178.1(6) no . . . .
C34 C35 C36 C31 2.1(11) no . . . .
O6 C38 C39 C40 28.2(12) no . . . .
O6 C38 C39 C44 -149.9(8) no . . . .
C38 C39 C40 C41 178.8(8) no . . . .
C38 C39 C44 C43 174.3(8) no . . . .
C40 C39 C44 C43 -3.9(16) no . . . .
C44 C39 C40 C41 -3.1(16) no . . . .
C39 C40 C41 C42 3.2(16) no . . . .
C40 C41 C42 C43 4.3(18) no . . . .
C41 C42 C43 C44 -11.2(19) no . . . .
C42 C43 C44 C39 10.9(17) no . . . .
C34 C45 C46 C47 87.4(8) no . . . .
C34 C45 C46 C51 -93.2(8) no . . . .
C45 C46 C47 O7 0.1(10) no . . . .
C45 C46 C47 C48 -179.1(6) no . . . .
C45 C46 C51 C50 179.7(6) no . . . .
C47 C46 C51 C50 -0.9(11) no . . . .
C51 C46 C47 O7 -179.3(6) no . . . .
C51 C46 C47 C48 1.5(11) no . . . .
O7 C47 C48 C49 179.5(6) no . . . .
C46 C47 C48 C49 -1.4(11) no . . . .
C47 C48 C49 C50 0.6(10) no . . . .
C47 C48 C49 C60 -178.2(6) no . . . .
C48 C49 C50 O8 -179.9(6) no . . . .
C48 C49 C50 C51 0.0(9) no . . . .
C48 C49 C60 C61 -88.4(7) no . . . .
C50 C49 C60 C61 92.9(8) no . . . .
C60 C49 C50 O8 -1.2(9) no . . . .
C60 C49 C50 C51 178.8(6) no . . . .
O8 C50 C51 C46 -179.9(6) no . . . .
C49 C50 C51 C46 0.1(11) no . . . .
O8 C53 C54 C55 -52.9(9) no . . . .
O8 C53 C54 C59 128.9(6) no . . . .
C53 C54 C55 C56 -177.8(6) no . . . .
C53 C54 C59 C58 176.0(6) no . . . .
C55 C54 C59 C58 -2.3(11) no . . . .
C59 C54 C55 C56 0.5(11) no . . . .
C54 C55 C56 C57 2.2(12) no . . . .
C55 C56 C57 C58 -3.1(12) no . . . .
C56 C57 C58 C59 1.4(12) no . . . .
C57 C58 C59 C54 1.4(12) no . . . .
C49 C60 C61 C62 90.8(7) no . . . .
C49 C60 C61 C66 -87.7(7) no . . . .
C60 C61 C62 O9 4.0(9) no . . . .
C60 C61 C62 C63 -176.3(6) no . . . .
C60 C61 C66 C65 177.4(6) no . . . .
C62 C61 C66 C65 -1.1(9) no . . . .
C66 C61 C62 O9 -177.4(6) no . . . .
C66 C61 C62 C63 2.3(10) no . . . .
O9 C62 C63 C64 178.9(6) no . . . .
C61 C62 C63 C64 -0.8(11) no . . . .
C62 C63 C64 C65 -1.9(10) no . . . .
C62 C63 C64 C75 174.6(6) no . . . .
C63 C64 C65 O10 -178.0(6) no . . . .
C63 C64 C65 C66 3.0(9) no . . . .
C63 C64 C75 C6 -89.1(7) no . . . .
C65 C64 C75 C6 87.3(7) no . . . .
C75 C64 C65 O10 5.5(9) no . . . .
C75 C64 C65 C66 -173.4(5) no . . . .
O10 C65 C66 C61 179.6(5) no . . . .
C64 C65 C66 C61 -1.6(10) no . . . .
O10 C68 C69 C70 -27.8(10) no . . . .
O10 C68 C69 C74 152.1(7) no . . . .
C68 C69 C70 C71 -177.6(8) no . . . .
C68 C69 C74 C73 177.3(7) no . . . .
C70 C69 C74 C73 -2.8(11) no . . . .
C74 C69 C70 C71 2.5(13) no . . . .
C69 C70 C71 C72 -2.0(14) no . . . .
C70 C71 C72 C73 1.9(13) no . . . .
C71 C72 C73 C74 -2.2(14) no . . . .
C72 C73 C74 C69 2.8(13) no . . . .
O11 C76 C77 C78 -178.1(5) no . . . .
O11 C76 C77 C90 0.8(8) no . . . .
O11 C76 C81 C80 176.8(5) no . . . .
C77 C76 C81 C80 -3.4(9) no . . . .
C81 C76 C77 C78 2.1(9) no . . . .
C81 C76 C77 C90 -179.0(5) no . . . .
C76 C77 C78 C79 0.2(9) no . . . .
C76 C77 C90 C91 -86.4(7) no . . . .
C78 C77 C90 C91 92.4(7) no . . . .
C90 C77 C78 C79 -178.7(5) no . . . .
C77 C78 C79 O12 -179.4(5) no . . . .
C77 C78 C79 C80 -1.2(9) no . . . .
O12 C79 C80 C81 178.2(5) no . . . .
O12 C79 C80 C150 -3.8(8) no . . . .
C78 C79 C80 C81 -0.1(9) no . . . .
C78 C79 C80 C150 177.9(5) no . . . .
C79 C80 C81 C76 2.4(9) no . . . .
C79 C80 C150 C139 -89.6(7) no . . . .
C81 C80 C150 C139 88.3(7) no . . . .
C150 C80 C81 C76 -175.6(5) no . . . .
O11 C82 C83 C84 121.3(7) no . . . .
O11 C82 C83 C88 -59.7(8) no . . . .
C82 C83 C84 C85 -180.0(7) no . . . .
C82 C83 C88 C87 -178.5(7) no . . . .
C84 C83 C88 C87 0.5(12) no . . . .
C88 C83 C84 C85 1.1(13) no . . . .
C83 C84 C85 C86 -3.4(15) no . . . .
C84 C85 C86 C87 4.1(16) no . . . .
C85 C86 C87 C88 -2.5(15) no . . . .
C86 C87 C88 C83 0.1(13) no . . . .
C77 C90 C91 C92 90.5(7) no . . . .
C77 C90 C91 C96 -87.3(7) no . . . .
C90 C91 C92 C93 -177.6(6) no . . . .
C90 C91 C96 O14 -1.5(9) no . . . .
C90 C91 C96 C95 176.4(6) no . . . .
C92 C91 C96 O14 -179.3(5) no . . . .
C92 C91 C96 C95 -1.4(9) no . . . .
C96 C91 C92 C93 0.3(9) no . . . .
C91 C92 C93 O13 -177.5(6) no . . . .
C91 C92 C93 C94 1.3(10) no . . . .
O13 C93 C94 C95 177.2(5) no . . . .
O13 C93 C94 C105 -4.8(9) no . . . .
C92 C93 C94 C95 -1.7(9) no . . . .
C92 C93 C94 C105 176.3(6) no . . . .
C93 C94 C95 C96 0.6(9) no . . . .
C93 C94 C105 C106 -87.6(7) no . . . .
C95 C94 C105 C106 90.4(7) no . . . .
C105 C94 C95 C96 -177.4(5) no . . . .
C94 C95 C96 O14 178.7(6) no . . . .
C94 C95 C96 C91 1.0(10) no . . . .
O14 C98 C99 C100 -119.6(8) no . . . .
O14 C98 C99 C104 66.4(10) no . . . .
C98 C99 C100 C101 178.7(8) no . . . .
C98 C99 C104 C103 179.8(9) no . . . .
C100 C99 C104 C103 5.5(16) no . . . .
C104 C99 C100 C101 -7.4(14) no . . . .
C99 C100 C101 C102 1.6(14) no . . . .
C100 C101 C102 C103 6.3(16) no . . . .
C101 C102 C103 C104 -8.1(18) no . . . .
C102 C103 C104 C99 2.2(19) no . . . .
C94 C105 C106 C107 80.0(7) no . . . .
C94 C105 C106 C111 -96.4(7) no . . . .
C105 C106 C107 C108 -177.7(6) no . . . .
C105 C106 C111 O16 0.3(9) no . . . .
C105 C106 C111 C110 179.7(5) no . . . .
C107 C106 C111 O16 -176.2(6) no . . . .
C107 C106 C111 C110 3.2(9) no . . . .
C111 C106 C107 C108 -1.2(10) no . . . .
C106 C107 C108 O15 -179.3(6) no . . . .
C106 C107 C108 C109 -1.3(10) no . . . .
O15 C108 C109 C110 179.8(5) no . . . .
O15 C108 C109 C120 -3.3(9) no . . . .
C107 C108 C109 C110 1.7(10) no . . . .
C107 C108 C109 C120 178.6(6) no . . . .
C108 C109 C110 C111 0.3(10) no . . . .
C108 C109 C120 C121 -85.0(8) no . . . .
C110 C109 C120 C121 91.9(7) no . . . .
C120 C109 C110 C111 -176.6(5) no . . . .
C109 C110 C111 O16 176.5(6) no . . . .
C109 C110 C111 C106 -2.8(10) no . . . .
O16 C113 C114 C115 -126.7(7) no . . . .
O16 C113 C114 C119 58.5(11) no . . . .
C113 C114 C115 C116 -174.4(8) no . . . .
C113 C114 C119 C118 176.1(7) no . . . .
C115 C114 C119 C118 1.1(12) no . . . .
C119 C114 C115 C116 0.5(12) no . . . .
C114 C115 C116 C117 0.0(14) no . . . .
C115 C116 C117 C118 -2.2(14) no . . . .
C116 C117 C118 C119 3.8(15) no . . . .
C117 C118 C119 C114 -3.3(14) no . . . .
C109 C120 C121 C122 94.9(7) no . . . .
C109 C120 C121 C126 -84.4(8) no . . . .
C120 C121 C122 C123 -178.8(6) no . . . .
C120 C121 C126 O18 -1.1(9) no . . . .
C120 C121 C126 C125 179.8(5) no . . . .
C122 C121 C126 O18 179.7(5) no . . . .
C122 C121 C126 C125 0.5(9) no . . . .
C126 C121 C122 C123 0.4(9) no . . . .
C121 C122 C123 O17 179.2(6) no . . . .
C121 C122 C123 C124 -0.5(10) no . . . .
O17 C123 C124 C125 179.9(5) no . . . .
O17 C123 C124 C135 -1.1(9) no . . . .
C122 C123 C124 C125 -0.4(9) no . . . .
C122 C123 C124 C135 178.6(6) no . . . .
C123 C124 C125 C126 1.3(9) no . . . .
C123 C124 C135 C136 -88.0(7) no . . . .
C125 C124 C135 C136 91.1(7) no . . . .
C135 C124 C125 C126 -177.7(5) no . . . .
C124 C125 C126 O18 179.5(6) no . . . .
C124 C125 C126 C121 -1.4(9) no . . . .
O18 C128 C129 C130 154.9(5) no . . . .
O18 C128 C129 C134 -26.2(8) no . . . .
C128 C129 C130 C131 -179.4(6) no . . . .
C128 C129 C134 C133 179.6(6) no . . . .
C130 C129 C134 C133 -1.5(10) no . . . .
C134 C129 C130 C131 1.7(10) no . . . .
C129 C130 C131 C132 -0.9(12) no . . . .
C130 C131 C132 C133 -0.0(12) no . . . .
C131 C132 C133 C134 0.2(12) no . . . .
C132 C133 C134 C129 0.6(11) no . . . .
C124 C135 C136 C137 82.2(7) no . . . .
C124 C135 C136 C141 -95.0(7) no . . . .
C135 C136 C137 C138 -176.4(6) no . . . .
C135 C136 C141 O20 -1.8(9) no . . . .
C135 C136 C141 C140 176.7(6) no . . . .
C137 C136 C141 O20 -179.1(6) no . . . .
C137 C136 C141 C140 -0.6(10) no . . . .
C141 C136 C137 C138 0.9(10) no . . . .
C136 C137 C138 O19 178.2(6) no . . . .
C136 C137 C138 C139 -0.7(11) no . . . .
O19 C138 C139 C140 -178.9(5) no . . . .
O19 C138 C139 C150 -0.2(9) no . . . .
C137 C138 C139 C140 0.0(10) no . . . .
C137 C138 C139 C150 178.7(6) no . . . .
C138 C139 C140 C141 0.3(9) no . . . .
C138 C139 C150 C80 -89.3(7) no . . . .
C140 C139 C150 C80 89.4(7) no . . . .
C150 C139 C140 C141 -178.4(6) no . . . .
C139 C140 C141 O20 178.4(6) no . . . .
C139 C140 C141 C136 -0.0(10) no . . . .
O20 C143 C144 C145 -106.1(7) no . . . .
O20 C143 C144 C149 72.3(8) no . . . .
C143 C144 C145 C146 179.3(6) no . . . .
C143 C144 C149 C148 -178.8(7) no . . . .
C145 C144 C149 C148 -0.3(13) no . . . .
C149 C144 C145 C146 0.9(12) no . . . .
C144 C145 C146 C147 -2.0(13) no . . . .
C145 C146 C147 C148 2.5(14) no . . . .
C146 C147 C148 C149 -1.9(15) no . . . .
C147 C148 C149 C144 0.8(16) no . . . .
C159 C160 C161 C162 -169.5(17) no . . . .
C160 C161 C162 C163 -153.4(17) no . . . .
C161 C162 C163 C164 -171.5(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C5 3.583(10) no . .
O1 C9 2.734(11) no . .
O1 C63 3.212(10) no . .
O1 C64 3.346(10) no . .
O1 C75 2.746(9) no . .
O2 C15 2.783(10) no . .
O2 C16 3.414(10) no . .
O2 C21 3.270(10) no . .
O3 C2 3.371(10) no . .
O3 C3 3.456(10) no . .
O3 C15 2.773(10) no . .
O4 C18 3.587(12) no . .
O4 C25 2.796(13) no . .
O4 C29 3.555(14) no . .
O4 C30 2.776(10) no . .
O4 C31 3.359(10) no . .
O4 C36 3.197(11) no . .
O5 C18 3.301(10) no . .
O5 C19 3.408(10) no . .
O5 C30 2.779(10) no . .
O6 C40 2.724(12) no . .
O6 C44 3.572(14) no . .
O6 C45 2.744(11) no . .
O6 C46 3.348(11) no . .
O6 C51 3.238(12) no . .
O7 C33 3.224(12) no . .
O7 C34 3.352(11) no . .
O7 C45 2.758(11) no . .
O8 C55 2.894(10) no . .
O8 C59 3.525(11) no . .
O8 C60 2.806(10) no . .
O8 C61 3.471(10) no . .
O8 C66 3.369(9) no . .
O9 C48 3.344(10) no . .
O9 C49 3.464(11) no . .
O9 C60 2.787(11) no . .
O10 C5 3.277(10) no . .
O10 C6 3.433(10) no . .
O10 C70 2.743(11) no . .
O10 C74 3.546(11) no . .
O10 C75 2.807(10) no . .
O11 C84 3.453(12) no . .
O11 C88 2.934(11) no . .
O11 C90 2.757(9) no . .
O11 C91 3.323(10) no . .
O11 C92 3.169(10) no . .
O12 C139 3.430(10) no . .
O12 C140 3.324(10) no . .
O12 C150 2.778(9) no . .
O13 C105 2.795(10) no . .
O13 C106 3.439(10) no . .
O13 C107 3.246(10) no . .
O14 C77 3.379(10) no . .
O14 C78 3.288(11) no . .
O14 C90 2.780(10) no . .
O14 C100 3.391(12) no . .
O14 C104 2.906(14) no . .
O15 C120 2.800(11) no . .
O15 C121 3.364(11) no . .
O15 C122 3.286(11) no . .
O16 C94 3.552(10) no . .
O16 C95 3.496(9) no . .
O16 C105 2.799(10) no . .
O16 C115 3.508(11) no . .
O16 C119 2.942(11) no . .
O17 C135 2.748(9) no . .
O17 C136 3.361(10) no . .
O17 C137 3.155(10) no . .
O18 C109 3.286(10) no . .
O18 C110 3.116(10) no . .
O18 C120 2.747(10) no . .
O18 C134 2.704(10) no . .
O19 C80 3.386(10) no . .
O19 C81 3.231(10) no . .
O19 C150 2.765(9) no . .
O20 C124 3.523(10) no . .
O20 C125 3.462(10) no . .
O20 C135 2.795(9) no . .
O20 C145 3.324(11) no . .
O20 C149 3.017(12) no . .
O21 C153 2.62(2) no . .
O23 C157 2.53(4) no . .
C1 C4 2.741(11) no . .
C1 C64 3.294(11) no . .
C2 C5 2.751(10) no . .
C2 C7 2.852(11) no . .
C2 C16 3.355(11) no . .
C3 C6 2.788(11) no . .
C3 C17 3.364(11) no . .
C3 C21 3.315(11) no . .
C4 C16 3.351(11) no . .
C5 C14 2.795(12) no . .
C5 C64 3.269(12) no . .
C5 C65 3.590(12) no . .
C6 C63 3.299(12) no . .
C6 C65 3.304(11) no . .
C8 C11 2.774(14) no . .
C9 C12 2.743(13) no . .
C10 C13 2.754(14) no . .
C16 C19 2.795(11) no . .
C17 C20 2.780(12) no . .
C18 C21 2.740(11) no . .
C18 C22 2.806(12) no . .
C18 C31 3.315(11) no . .
C19 C32 3.315(11) no . .
C19 C36 3.308(11) no . .
C20 C31 3.293(11) no . .
C20 C36 3.581(11) no . .
C21 C23 2.809(12) no . .
C24 C27 2.768(14) no . .
C25 C28 2.696(17) no . .
C26 C29 2.689(17) no . .
C31 C34 2.806(13) no . .
C32 C35 2.757(12) no . .
C33 C36 2.759(11) no . .
C33 C37 2.796(12) no . .
C33 C46 3.313(12) no . .
C34 C47 3.297(13) no . .
C34 C51 3.364(12) no . .
C35 C46 3.295(14) no . .
C36 C38 2.811(12) no . .
C39 C42 2.751(18) no . .
C40 C43 2.733(17) no . .
C41 C44 2.733(19) no . .
C41 C53 3.518(13) no . .
C46 C49 2.807(10) no . .
C47 C50 2.765(11) no . .
C48 C51 2.743(11) no . .
C48 C52 2.794(12) no . .
C48 C61 3.293(11) no . .
C49 C62 3.326(11) no . .
C49 C66 3.301(11) no . .
C50 C61 3.372(10) no . .
C51 C53 2.812(11) no . .
C54 C57 2.777(12) no . .
C55 C58 2.730(12) no . .
C56 C59 2.721(11) no . .
C61 C64 2.816(10) no . .
C62 C65 2.736(10) no . .
C63 C66 2.743(11) no . .
C63 C67 2.765(15) no . .
C64 C68 3.557(13) no . .
C66 C68 2.865(12) no . .
C69 C72 2.776(13) no . .
C70 C73 2.686(14) no . .
C71 C74 2.720(14) no . .
C76 C79 2.765(10) no . .
C76 C91 3.289(11) no . .
C77 C80 2.799(11) no . .
C77 C92 3.321(11) no . .
C77 C96 3.319(11) no . .
C78 C81 2.751(10) no . .
C78 C89 2.795(11) no . .
C78 C91 3.353(12) no . .
C79 C139 3.314(10) no . .
C80 C138 3.321(11) no . .
C80 C140 3.316(10) no . .
C81 C82 2.771(11) no . .
C81 C139 3.280(10) no . .
C83 C86 2.724(14) no . .
C84 C87 2.717(14) no . .
C85 C88 2.749(16) no . .
C91 C94 2.785(10) no . .
C91 C98 3.551(13) no . .
C92 C95 2.728(11) no . .
C92 C97 2.754(13) no . .
C93 C96 2.742(10) no . .
C93 C106 3.342(10) no . .
C93 C107 3.560(11) no . .
C94 C107 3.265(11) no . .
C94 C111 3.398(10) no . .
C95 C98 2.917(12) no . .
C95 C106 3.346(11) no . .
C99 C102 2.741(15) no . .
C100 C103 2.704(16) no . .
C101 C104 2.741(15) no . .
C106 C109 2.790(10) no . .
C107 C110 2.735(11) no . .
C107 C112 2.801(13) no . .
C108 C111 2.764(11) no . .
C108 C121 3.278(11) no . .
C109 C122 3.370(12) no . .
C109 C126 3.249(11) no . .
C110 C113 2.770(11) no . .
C110 C121 3.310(11) no . .
C110 C126 3.566(12) no . .
C113 C134 3.563(12) no . .
C114 C117 2.763(13) no . .
C115 C118 2.746(13) no . .
C115 C132 3.399(13) no . .
C116 C119 2.744(14) no . .
C121 C124 2.792(11) no . .
C122 C125 2.765(11) no . .
C122 C127 2.808(12) no . .
C123 C126 2.756(11) no . .
C123 C136 3.306(11) no . .
C123 C137 3.534(10) no . .
C124 C137 3.251(10) no . .
C124 C141 3.383(11) no . .
C125 C128 2.802(11) no . .
C125 C136 3.331(10) no . .
C129 C132 2.776(12) no . .
C130 C133 2.727(13) no . .
C131 C134 2.745(13) no . .
C136 C139 2.808(10) no . .
C137 C140 2.761(11) no . .
C137 C142 2.793(12) no . .
C138 C141 2.745(10) no . .
C140 C143 2.813(11) no . .
C144 C147 2.758(12) no . .
C145 C148 2.714(15) no . .
C146 C149 2.711(15) no . .
C152 C154 3.57(3) no . .
C155 C157 3.55(4) no . .
C156 C158 3.54(4) no . .
O2 C133 3.391(11) no . .
O2 C134 3.393(10) no . .
O3 C56 3.595(12) no . 2_657
O3 C57 3.404(11) no . 2_657
O8 C133 3.466(12) no . 2_647
O12 C41 3.472(12) no . 1_454
O12 C105 3.530(11) no . 2_546
O17 C9 3.485(10) no . .
O17 C10 3.477(11) no . .
O18 C1 3.590(10) no . .
O19 C117 3.465(12) no . 2_546
O19 C118 3.578(13) no . 2_546
O21 C103 3.29(2) no . 1_655
O22 C52 3.551(15) no . .
O23 C29 3.48(3) no . .
C1 O18 3.590(10) no . .
C3 C134 3.525(12) no . .
C4 C134 3.256(11) no . .
C9 O17 3.485(10) no . .
C9 C123 3.337(11) no . .
C9 C124 3.381(12) no . .
C10 O17 3.477(11) no . .
C11 C107 3.373(14) no . 2_646
C11 C108 3.533(15) no . 2_646
C14 C133 3.543(13) no . .
C22 C103 3.523(16) no . 1_655
C29 O23 3.48(3) no . .
C40 C78 3.322(13) no . 1_656
C40 C79 3.379(12) no . 1_656
C41 O12 3.472(12) no . 1_656
C41 C79 3.484(13) no . 1_656
C43 C127 3.386(16) no . 1_556
C50 C133 3.525(13) no . 2_647
C52 O22 3.551(15) no . .
C56 O3 3.595(12) no . 2_647
C57 O3 3.404(11) no . 2_647
C71 C84 3.595(15) no . 1_556
C78 C40 3.322(13) no . 1_454
C79 C40 3.379(12) no . 1_454
C79 C41 3.484(13) no . 1_454
C84 C71 3.595(15) no . 1_554
C95 C140 3.446(11) no . 2_556
C103 O21 3.29(2) no . 1_455
C103 C22 3.523(16) no . 1_455
C105 O12 3.530(11) no . 2_556
C107 C11 3.373(14) no . 2_656
C108 C11 3.533(15) no . 2_656
C114 C150 3.556(12) no . 2_556
C117 O19 3.465(12) no . 2_556
C118 O19 3.578(13) no . 2_556
C123 C9 3.337(11) no . .
C124 C9 3.381(12) no . .
C127 C43 3.386(16) no . 1_554
C133 O2 3.391(11) no . .
C133 O8 3.466(12) no . 2_657
C133 C14 3.543(13) no . .
C133 C50 3.525(13) no . 2_657
C134 O2 3.393(10) no . .
C134 C3 3.525(12) no . .
C134 C4 3.256(11) no . .
C140 C95 3.446(11) no . 2_546
C150 C114 3.556(12) no . 2_546
O1 H2 2.6537 no . .
O1 H9 2.4230 no . .
O1 H63 2.6523 no . .
O1 H75B 2.4116 no . .
O2 H5 2.6119 no . .
O2 H15B 2.4369 no . .
O2 H21 2.6488 no . .
O3 H2 2.7757 no . .
O3 H15A 2.4093 no . .
O3 H18 2.6276 no . .
O4 H21 2.6293 no . .
O4 H25 2.5317 no . .
O4 H30A 2.4535 no . .
O4 H36 2.6146 no . .
O5 H18 2.7329 no . .
O5 H30B 2.4317 no . .
O5 H33 2.6556 no . .
O6 H36 2.6151 no . .
O6 H40 2.4200 no . .
O6 H45B 2.3954 no . .
O6 H51 2.6656 no . .
O7 H33 2.6454 no . .
O7 H37C 3.5727 no . .
O7 H45A 2.4351 no . .
O7 H48 2.6184 no . .
O8 H51 2.6350 no . .
O8 H55 2.7121 no . .
O8 H60B 2.4414 no . .
O8 H66 2.7626 no . .
O9 H48 2.6989 no . .
O9 H60A 2.4103 no . .
O9 H63 2.5939 no . .
O10 H5 2.6686 no . .
O10 H66 2.6194 no . .
O10 H70 2.4415 no . .
O10 H75A 2.4633 no . .
O11 H81 2.6219 no . .
O11 H88 2.8048 no . .
O11 H90B 2.4404 no . .
O11 H92 2.5879 no . .
O12 H15C 2.4209 no . .
O12 H78 2.6144 no . .
O12 H140 2.7332 no . .
O13 H10A 2.4478 no . .
O13 H92 2.5983 no . .
O13 H107 2.5729 no . .
O14 H78 2.7304 no . .
O14 H90A 2.4540 no . .
O14 H95 2.6240 no . .
O14 H104 2.8057 no . .
O15 H12A 2.4894 no . .
O15 H107 2.6082 no . .
O15 H122 2.7604 no . .
O16 H10B 2.4097 no . .
O16 H95 2.9091 no . .
O16 H110 2.6130 no . .
O16 H119 2.7693 no . .
O17 H13B 2.4040 no . .
O17 H14F 3.5417 no . .
O17 H122 2.6201 no . .
O17 H137 2.5023 no . .
O18 H11E 3.4159 no . .
O18 H12B 2.4324 no . .
O18 H110 2.5517 no . .
O18 H125 2.6405 no . .
O18 H134 2.4082 no . .
O19 H15D 2.4222 no . .
O19 H81 2.6389 no . .
O19 H137 2.6148 no . .
O20 H13A 2.4081 no . .
O20 H125 2.8884 no . .
O20 H140 2.6156 no . .
O20 H145 3.4779 no . .
O20 H149 2.9703 no . .
O21 H15M 2.4514 no . .
O21 H15N 2.8645 no . .
O21 H15O 3.0185 no . .
O21 H15P 2.7774 no . .
O21 H15Q 2.4509 no . .
O22 H15M 3.1482 no . .
O22 H15N 2.7434 no . .
O22 H15O 2.5356 no . .
O22 H15R 3.1988 no . .
O22 H15S 2.4603 no . .
O22 H15T 2.7332 no . .
O23 H15E 2.3854 no . .
O23 H15F 2.8540 no . .
O23 H15G 2.9437 no . .
O23 H15H 2.4987 no . .
O23 H15I 2.4459 no . .
O24 H15E 3.1593 no . .
O24 H15F 2.6587 no . .
O24 H15G 2.4289 no . .
O24 H15J 2.3643 no . .
O24 H15K 2.7487 no . .
O24 H15L 3.1658 no . .
C1 H5 3.2259 no . .
C1 H7A 2.6755 no . .
C1 H7B 2.6794 no . .
C1 H63 3.3896 no . .
C1 H75A 3.2765 no . .
C1 H75B 2.6361 no . .
C2 H7A 2.7985 no . .
C2 H7B 2.8116 no . .
C2 H15A 2.6273 no . .
C2 H15B 3.2761 no . .
C3 H5 3.2473 no . .
C3 H21 3.3391 no . .
C4 H2 3.2418 no . .
C4 H14A 2.6439 no . .
C4 H14B 2.6296 no . .
C4 H14C 3.2184 no . .
C4 H15A 3.2744 no . .
C4 H15B 2.6331 no . .
C4 H21 3.3666 no . .
C5 H14A 2.7039 no . .
C5 H14B 2.7552 no . .
C5 H70 3.1926 no . .
C5 H75A 2.6204 no . .
C5 H75B 3.2668 no . .
C6 H2 3.2602 no . .
C6 H63 3.3720 no . .
C7 H2 2.5524 no . .
C7 H9 2.6912 no . .
C7 H13 2.6345 no . .
C7 H63 3.5493 no . .
C8 H10 3.2548 no . .
C8 H12 3.2494 no . .
C8 H63 3.4723 no . .
C8 H67A 3.3715 no . .
C9 H7A 3.2720 no . .
C9 H7B 3.0024 no . .
C9 H11 3.2446 no . .
C9 H13 3.2423 no . .
C9 H63 3.1812 no . .
C9 H67A 3.3783 no . .
C10 H12 3.2538 no . .
C11 H9 3.2432 no . .
C11 H13 3.2234 no . .
C12 H10 3.2549 no . .
C13 H7A 2.6080 no . .
C13 H7B 2.9176 no . .
C13 H9 3.2432 no . .
C13 H11 3.2244 no . .
C14 H5 2.4678 no . .
C14 H70 3.0798 no . .
C15 H2 2.6845 no . .
C15 H21 2.6508 no . .
C16 H2 3.3970 no . .
C16 H18 3.2544 no . .
C17 H2 3.4404 no . .
C17 H15A 2.6130 no . .
C17 H15B 3.2683 no . .
C17 H21 3.2527 no . .
C17 H22A 2.6127 no . .
C17 H22B 2.6152 no . .
C17 H22C 3.1935 no . .
C18 H22A 2.6552 no . .
C18 H22B 2.8284 no . .
C18 H30A 3.2453 no . .
C18 H30B 2.6041 no . .
C19 H21 3.2649 no . .
C19 H36 3.3641 no . .
C20 H18 3.2381 no . .
C20 H23A 2.6321 no . .
C20 H23B 2.6440 no . .
C20 H30A 2.6558 no . .
C20 H30B 3.3049 no . .
C20 H36 3.3313 no . .
C21 H15A 3.2636 no . .
C21 H15B 2.6158 no . .
C21 H23A 2.7394 no . .
C21 H23B 2.7665 no . .
C22 H18 2.4925 no . .
C23 H21 2.4949 no . .
C23 H25 2.6453 no . .
C23 H29 2.6223 no . .
C23 H36 3.4946 no . .
C24 H26 3.2322 no . .
C24 H28 3.2335 no . .
C24 H36 3.4777 no . .
C24 H38A 3.4001 no . .
C25 H23A 3.2757 no . .
C25 H23B 2.8912 no . .
C25 H27 3.2299 no . .
C25 H29 3.1615 no . .
C25 H36 3.4862 no . .
C26 H28 3.1843 no . .
C27 H25 3.2166 no . .
C27 H29 3.2143 no . .
C28 H26 3.1849 no . .
C28 H44 3.0277 no . .
C29 H23A 2.5837 no . .
C29 H23B 2.9842 no . .
C29 H25 3.1630 no . .
C29 H27 3.2264 no . .
C29 H38A 3.4343 no . .
C29 H44 2.9478 no . .
C30 H18 2.6332 no . .
C30 H36 2.6893 no . .
C31 H18 3.3754 no . .
C31 H33 3.2734 no . .
C32 H18 3.4229 no . .
C32 H30A 3.2903 no . .
C32 H30B 2.6502 no . .
C32 H36 3.2507 no . .
C32 H37A 2.8111 no . .
C32 H37B 3.1540 no . .
C32 H37C 2.4468 no . .
C33 H37A 3.0793 no . .
C33 H37C 2.4119 no . .
C33 H45A 2.6218 no . .
C33 H45B 3.2583 no . .
C34 H36 3.2587 no . .
C34 H51 3.4207 no . .
C35 H33 3.2380 no . .
C35 H38A 2.5731 no . .
C35 H38B 2.7247 no . .
C35 H45A 3.2669 no . .
C35 H45B 2.6080 no . .
C35 H51 3.4180 no . .
C36 H30A 2.6505 no . .
C36 H30B 3.2992 no . .
C36 H38A 2.6550 no . .
C36 H38B 2.8622 no . .
C37 H33 2.4851 no . .
C38 H36 2.5010 no . .
C38 H40 2.6491 no . .
C38 H44 2.6271 no . .
C38 H51 3.4550 no . .
C39 H41 3.2284 no . .
C39 H43 3.2896 no . .
C39 H51 3.2635 no . .
C39 H53A 3.0916 no . .
C40 H38A 3.2378 no . .
C40 H38B 2.9619 no . .
C40 H42 3.2160 no . .
C40 H44 3.2055 no . .
C40 H51 2.9303 no . .
C40 H53A 3.0113 no . .
C40 H53B 3.3073 no . .
C41 H43 3.1703 no . .
C41 H53A 3.1303 no . .
C41 H53B 3.1117 no . .
C41 H59 3.5467 no . .
C42 H40 3.2057 no . .
C42 H44 3.2538 no . .
C42 H53A 3.2518 no . .
C42 H53B 3.5668 no . .
C42 H59 3.4641 no . .
C43 H41 3.1722 no . .
C43 H53A 3.1958 no . .
C44 H38A 2.5720 no . .
C44 H38B 2.9282 no . .
C44 H40 3.2058 no . .
C44 H42 3.2589 no . .
C44 H53A 3.2150 no . .
C45 H33 2.6638 no . .
C45 H51 2.6756 no . .
C46 H33 3.3681 no . .
C46 H48 3.2413 no . .
C47 H33 3.3802 no . .
C47 H45A 2.6243 no . .
C47 H45B 3.2613 no . .
C47 H51 3.2401 no . .
C47 H52A 3.2011 no . .
C47 H52B 2.5874 no . .
C47 H52C 2.6669 no . .
C48 H52B 2.6440 no . .
C48 H52C 2.8108 no . .
C48 H60A 2.6098 no . .
C48 H60B 3.2600 no . .
C49 H51 3.2650 no . .
C49 H66 3.3451 no . .
C50 H48 3.2441 no . .
C50 H53A 2.6851 no . .
C50 H53B 2.5995 no . .
C50 H60A 3.2827 no . .
C50 H60B 2.6394 no . .
C50 H66 3.4249 no . .
C51 H40 3.5771 no . .
C51 H45A 3.2683 no . .
C51 H45B 2.6092 no . .
C51 H53A 2.7627 no . .
C51 H53B 2.7228 no . .
C52 H33 3.5596 no . .
C52 H48 2.4660 no . .
C53 H51 2.4928 no . .
C53 H55 2.6530 no . .
C53 H59 2.6694 no . .
C54 H56 3.2614 no . .
C54 H58 3.2479 no . .
C55 H53A 2.7948 no . .
C55 H53B 3.2933 no . .
C55 H57 3.2451 no . .
C55 H59 3.2274 no . .
C55 H66 3.3202 no . .
C55 H68A 3.1000 no . .
C56 H58 3.1994 no . .
C56 H68A 3.4788 no . .
C57 H55 3.2386 no . .
C57 H59 3.2055 no . .
C58 H56 3.1997 no . .
C59 H42 3.4257 no . .
C59 H53A 3.0855 no . .
C59 H53B 2.5642 no . .
C59 H55 3.2316 no . .
C59 H57 3.2124 no . .
C60 H48 2.6430 no . .
C60 H66 2.6654 no . .
C61 H48 3.3007 no . .
C61 H63 3.2578 no . .
C62 H48 3.3191 no . .
C62 H60A 2.6102 no . .
C62 H60B 3.2587 no . .
C62 H66 3.2232 no . .
C62 H67A 2.6152 no . .
C62 H67B 2.6042 no . .
C62 H67C 3.1988 no . .
C63 H67A 2.6338 no . .
C63 H67B 2.7568 no . .
C63 H75A 3.2746 no . .
C63 H75B 2.6242 no . .
C64 H5 3.3106 no . .
C64 H66 3.2636 no . .
C65 H5 3.3241 no . .
C65 H63 3.2411 no . .
C65 H68A 2.7232 no . .
C65 H68B 2.4953 no . .
C65 H75A 2.6599 no . .
C65 H75B 3.2959 no . .
C66 H55 3.5018 no . .
C66 H60A 3.2666 no . .
C66 H60B 2.6296 no . .
C66 H68A 2.8496 no . .
C66 H68B 2.7630 no . .
C67 H63 2.4424 no . .
C68 H55 3.2275 no . .
C68 H66 2.6197 no . .
C68 H70 2.6548 no . .
C68 H74 2.6335 no . .
C69 H71 3.2645 no . .
C69 H73 3.2314 no . .
C70 H5 3.1676 no . .
C70 H14A 3.3528 no . .
C70 H14B 3.4980 no . .
C70 H68A 2.9695 no . .
C70 H68B 3.2582 no . .
C70 H72 3.1988 no . .
C70 H74 3.1984 no . .
C71 H73 3.1733 no . .
C72 H70 3.1870 no . .
C72 H74 3.2429 no . .
C73 H71 3.1761 no . .
C74 H68A 2.9019 no . .
C74 H68B 2.5941 no . .
C74 H70 3.1855 no . .
C74 H72 3.2556 no . .
C75 H5 2.6474 no . .
C75 H63 2.6690 no . .
C76 H78 3.2493 no . .
C76 H82A 2.6700 no . .
C76 H82B 2.5376 no . .
C76 H90A 3.2754 no . .
C76 H90B 2.6231 no . .
C76 H92 3.3555 no . .
C77 H81 3.2647 no . .
C77 H92 3.3655 no . .
C78 H89A 2.7534 no . .
C78 H89B 2.7065 no . .
C78 H90A 2.6173 no . .
C78 H90B 3.2627 no . .
C79 H15C 2.6230 no . .
C79 H15D 3.2660 no . .
C79 H81 3.2424 no . .
C79 H89A 2.6326 no . .
C79 H89B 2.6263 no . .
C79 H89C 3.2045 no . .
C79 H140 3.3928 no . .
C80 H78 3.2509 no . .
C80 H140 3.3675 no . .
C81 H15C 3.2539 no . .
C81 H15D 2.5964 no . .
C81 H82A 2.8024 no . .
C81 H82B 2.5920 no . .
C82 H81 2.4598 no . .
C82 H84 2.6459 no . .
C82 H88 2.6406 no . .
C82 H92 3.4575 no . .
C83 H85 3.2409 no . .
C83 H87 3.2445 no . .
C83 H92 3.3564 no . .
C83 H97B 3.0592 no . .
C84 H82A 3.1137 no . .
C84 H82B 2.5336 no . .
C84 H86 3.1681 no . .
C84 H88 3.2387 no . .
C84 H97B 2.7905 no . .
C85 H87 3.1715 no . .
C85 H97B 2.9303 no . .
C85 H97C 3.5423 no . .
C86 H84 3.1611 no . .
C86 H88 3.2706 no . .
C86 H97B 3.3276 no . .
C87 H85 3.1790 no . .
C87 H97B 3.5560 no . .
C88 H82A 2.7349 no . .
C88 H82B 3.2778 no . .
C88 H84 3.2295 no . .
C88 H86 3.2651 no . .
C88 H92 3.5485 no . .
C88 H97B 3.4357 no . .
C89 H78 2.4710 no . .
C89 H103 3.3949 no . .
C89 H104 3.1144 no . .
C90 H78 2.6764 no . .
C90 H92 2.6512 no . .
C91 H78 3.4177 no . .
C91 H95 3.2450 no . .
C92 H90A 3.2632 no . .
C92 H90B 2.6094 no . .
C92 H97A 2.6446 no . .
C92 H97B 2.7196 no . .
C93 H10A 2.6556 no . .
C93 H10B 3.2963 no . .
C93 H95 3.2422 no . .
C93 H97A 2.5413 no . .
C93 H97B 2.6399 no . .
C93 H97C 3.1847 no . .
C93 H107 3.2073 no . .
C94 H92 3.2318 no . .
C94 H107 3.2521 no . .
C95 H10A 3.2684 no . .
C95 H10B 2.6218 no . .
C95 H98A 2.8737 no . .
C95 H98B 2.9069 no . .
C95 H119 3.5236 no . .
C96 H78 3.4713 no . .
C96 H90A 2.6585 no . .
C96 H90B 3.2886 no . .
C96 H92 3.2298 no . .
C96 H98A 2.5479 no . .
C96 H98B 2.7530 no . .
C97 H92 2.4293 no . .
C97 H107 3.5780 no . .
C98 H90A 3.5455 no . .
C98 H95 2.6876 no . .
C98 H100 2.6735 no . .
C98 H104 2.6021 no . .
C98 H118 3.4407 no . .
C98 H119 3.4652 no . .
C99 H101 3.2228 no . .
C99 H103 3.2343 no . .
C100 H98A 2.5980 no . .
C100 H98B 3.1402 no . .
C100 H102 3.2056 no . .
C100 H104 3.2103 no . .
C101 H103 3.2352 no . .
C102 H100 3.2016 no . .
C102 H104 3.2221 no . .
C103 H89A 3.4059 no . .
C103 H89B 3.3827 no . .
C103 H101 3.2413 no . .
C104 H78 3.2695 no . .
C104 H89A 3.4615 no . .
C104 H89B 2.9708 no . .
C104 H98A 3.2844 no . .
C104 H98B 2.6727 no . .
C104 H100 3.2072 no . .
C104 H102 3.2169 no . .
C105 H95 2.6648 no . .
C105 H107 2.6755 no . .
C106 H95 3.3938 no . .
C106 H110 3.2441 no . .
C107 H10A 2.6667 no . .
C107 H10B 3.3047 no . .
C107 H11A 2.6796 no . .
C107 H11B 2.8016 no . .
C108 H11A 2.6216 no . .
C108 H11B 2.6538 no . .
C108 H11C 3.2083 no . .
C108 H12A 2.6656 no . .
C108 H12B 3.2980 no . .
C108 H110 3.2246 no . .
C108 H122 3.4836 no . .
C109 H107 3.2453 no . .
C109 H122 3.4555 no . .
C110 H11D 2.8742 no . .
C110 H11E 2.5069 no . .
C110 H12A 3.2525 no . .
C110 H12B 2.6031 no . .
C110 H134 3.5773 no . .
C111 H10A 3.2375 no . .
C111 H10B 2.5955 no . .
C111 H11D 2.6898 no . .
C111 H11E 2.5220 no . .
C111 H95 3.4987 no . .
C111 H107 3.2407 no . .
C112 H107 2.4793 no . .
C113 H110 2.4435 no . .
C113 H115 2.6615 no . .
C113 H119 2.6120 no . .
C114 H116 3.2561 no . .
C114 H118 3.2326 no . .
C115 H11D 2.5394 no . .
C115 H11E 3.0866 no . .
C115 H117 3.2424 no . .
C115 H119 3.2273 no . .
C115 H132 3.3236 no . .
C116 H118 3.2481 no . .
C117 H115 3.2424 no . .
C117 H119 3.2319 no . .
C118 H98B 3.0769 no . .
C118 H116 3.2471 no . .
C119 H11D 3.2677 no . .
C119 H11E 2.7345 no . .
C119 H95 3.3265 no . .
C119 H98B 3.0354 no . .
C119 H115 3.2248 no . .
C119 H117 3.2367 no . .
C120 H110 2.6373 no . .
C120 H122 2.6807 no . .
C121 H110 3.3676 no . .
C121 H125 3.2753 no . .
C122 H12A 2.6169 no . .
C122 H12B 3.2577 no . .
C122 H12C 2.8000 no . .
C122 H12D 2.6928 no . .
C123 H12C 2.6192 no . .
C123 H12D 2.6401 no . .
C123 H12E 3.2087 no . .
C123 H13A 3.2646 no . .
C123 H13B 2.6120 no . .
C123 H125 3.2548 no . .
C123 H137 3.2099 no . .
C124 H122 3.2503 no . .
C124 H137 3.2603 no . .
C125 H12F 2.7717 no . .
C125 H12G 2.7080 no . .
C125 H13A 2.5987 no . .
C125 H13B 3.2530 no . .
C126 H12A 3.2701 no . .
C126 H12B 2.6192 no . .
C126 H12F 2.6749 no . .
C126 H12G 2.6165 no . .
C126 H110 3.3371 no . .
C126 H122 3.2387 no . .
C127 H122 2.4954 no . .
C127 H137 3.5128 no . .
C128 H11E 3.4852 no . .
C128 H110 3.4101 no . .
C128 H125 2.4936 no . .
C128 H130 2.6457 no . .
C128 H134 2.6783 no . .
C128 H149 3.1619 no . .
C129 H11E 2.8720 no . .
C129 H110 3.3009 no . .
C129 H131 3.2559 no . .
C129 H133 3.2372 no . .
C130 H11E 3.2265 no . .
C130 H12F 2.9118 no . .
C130 H12G 2.6146 no . .
C130 H132 3.2449 no . .
C130 H134 3.2470 no . .
C130 H148 3.4043 no . .
C131 H11E 3.5524 no . .
C131 H133 3.2000 no . .
C132 H11D 3.5812 no . .
C132 H11E 3.5803 no . .
C132 H115 3.1760 no . .
C132 H130 3.2379 no . .
C132 H134 3.2419 no . .
C133 H11D 3.1571 no . .
C133 H11E 3.2666 no . .
C133 H115 3.5402 no . .
C133 H131 3.2034 no . .
C134 H11D 3.3154 no . .
C134 H11E 2.9109 no . .
C134 H12F 2.9889 no . .
C134 H12G 3.2572 no . .
C134 H110 2.9528 no . .
C134 H130 3.2450 no . .
C134 H132 3.2457 no . .
C135 H125 2.6640 no . .
C135 H137 2.6606 no . .
C136 H125 3.3968 no . .
C136 H140 3.2610 no . .
C137 H13A 3.2884 no . .
C137 H13B 2.6459 no . .
C137 H14E 2.8505 no . .
C137 H14F 2.6099 no . .
C138 H14D 3.2275 no . .
C138 H14E 2.6977 no . .
C138 H14F 2.6005 no . .
C138 H15C 3.2668 no . .
C138 H15D 2.6280 no . .
C138 H81 3.3690 no . .
C138 H140 3.2500 no . .
C139 H81 3.3286 no . .
C139 H137 3.2615 no . .
C140 H14G 2.7698 no . .
C140 H14H 2.7442 no . .
C140 H15C 2.6106 no . .
C140 H15D 3.2701 no . .
C141 H13A 2.6237 no . .
C141 H13B 3.2651 no . .
C141 H14G 2.6360 no . .
C141 H14H 2.6743 no . .
C141 H125 3.4970 no . .
C141 H137 3.2451 no . .
C142 H137 2.4573 no . .
C143 H140 2.4968 no . .
C143 H145 2.6553 no . .
C143 H149 2.6294 no . .
C144 H146 3.2271 no . .
C144 H148 3.2429 no . .
C145 H14G 2.5745 no . .
C145 H14H 3.1961 no . .
C145 H147 3.2255 no . .
C145 H149 3.2034 no . .
C146 H148 3.1907 no . .
C147 H145 3.2199 no . .
C147 H149 3.2221 no . .
C148 H130 3.4125 no . .
C148 H146 3.1870 no . .
C149 H12F 3.5429 no . .
C149 H12G 3.2533 no . .
C149 H14G 3.2791 no . .
C149 H14H 2.6729 no . .
C149 H125 3.5028 no . .
C149 H130 3.4725 no . .
C149 H145 3.2020 no . .
C149 H147 3.2323 no . .
C150 H81 2.6401 no . .
C150 H140 2.6741 no . .
C152 H15P 2.7233 no . .
C152 H15Q 2.5791 no . .
C156 H15H 2.3825 no . .
C156 H15I 2.4054 no . .
C159 H16H 2.8536 no . .
C159 H16I 2.7336 no . .
C160 H16J 2.6806 no . .
C160 H16K 2.9963 no . .
C161 H15U 2.7725 no . .
C161 H15V 3.3649 no . .
C161 H15W 2.9002 no . .
C161 H16C 2.6029 no . .
C161 H16D 2.7215 no . .
C162 H16A 2.7042 no . .
C162 H16B 2.8357 no . .
C162 H16E 3.0378 no . .
C162 H16F 2.4628 no . .
C162 H16G 3.1412 no . .
C163 H16H 2.4987 no . .
C163 H16I 2.8528 no . .
C164 H16J 2.7400 no . .
C164 H16K 2.6362 no . .
H2 H7A 2.3601 no . .
H2 H7B 2.3483 no . .
H2 H15A 2.4638 no . .
H2 H15B 3.5425 no . .
H5 H14A 2.1957 no . .
H5 H14B 2.3234 no . .
H5 H14C 3.4375 no . .
H5 H70 2.2444 no . .
H5 H75A 2.4393 no . .
H5 H75B 3.5193 no . .
H7A H9 3.5407 no . .
H7A H13 2.4332 no . .
H7B H9 3.1189 no . .
H7B H13 2.9749 no . .
H9 H10 2.3106 no . .
H9 H63 2.8611 no . .
H9 H75B 2.7745 no . .
H10 H11 2.3584 no . .
H10A H95 3.5202 no . .
H10A H107 2.5245 no . .
H10B H95 2.4398 no . .
H10B H107 3.5764 no . .
H11 H12 2.3232 no . .
H11A H107 2.1783 no . .
H11B H107 2.3708 no . .
H11C H107 3.4476 no . .
H11C H122 3.5648 no . .
H11D H110 2.4392 no . .
H11D H115 2.3290 no . .
H11D H119 3.5536 no . .
H11D H133 3.2806 no . .
H11D H134 3.5444 no . .
H11E H12G 3.4972 no . .
H11E H110 1.9937 no . .
H11E H115 3.2823 no . .
H11E H119 2.6997 no . .
H11E H134 3.2589 no . .
H12 H13 2.2893 no . .
H12A H110 3.4881 no . .
H12A H122 2.4402 no . .
H12B H110 2.4005 no . .
H12B H122 3.5175 no . .
H12B H134 2.8963 no . .
H12C H122 2.4177 no . .
H12D H122 2.1667 no . .
H12E H122 3.4612 no . .
H12E H137 3.4971 no . .
H12F H125 2.2968 no . .
H12F H130 2.9663 no . .
H12F H134 3.0992 no . .
H12F H148 3.3147 no . .
H12F H149 3.0687 no . .
H12G H125 2.2670 no . .
H12G H130 2.4621 no . .
H12G H134 3.5335 no . .
H12G H149 2.4388 no . .
H13A H125 2.4304 no . .
H13A H137 3.5527 no . .
H13B H125 3.5187 no . .
H13B H137 2.4876 no . .
H14A H70 2.5612 no . .
H14B H70 2.7177 no . .
H14B H71 3.2756 no . .
H14D H81 3.5295 no . .
H14D H82B 3.5022 no . .
H14D H137 3.4171 no . .
H14E H137 2.4135 no . .
H14F H137 2.0906 no . .
H14G H140 2.3418 no . .
H14G H145 2.3708 no . .
H14G H149 3.5605 no . .
H14H H140 2.2419 no . .
H14H H145 3.4302 no . .
H14H H149 2.5567 no . .
H15A H21 3.5233 no . .
H15B H21 2.4450 no . .
H15C H81 3.5055 no . .
H15C H140 2.4496 no . .
H15D H81 2.4138 no . .
H15D H140 3.5386 no . .
H15H H15J 2.8797 no . .
H15H H15K 2.3111 no . .
H15H H15L 2.5855 no . .
H15I H15J 2.5765 no . .
H15I H15K 2.8836 no . .
H15I H15L 2.3167 no . .
H15P H15R 2.1401 no . .
H15P H15S 2.3768 no . .
H15P H15T 2.7459 no . .
H15Q H15R 2.3593 no . .
H15Q H15S 2.7512 no . .
H15Q H15T 2.1530 no . .
H15U H16A 2.7555 no . .
H15U H16B 2.3193 no . .
H15U H16H 2.7019 no . .
H15U H16I 2.9076 no . .
H15V H16A 2.2721 no . .
H15V H16B 2.1477 no . .
H15W H16A 2.1875 no . .
H15W H16B 2.7478 no . .
H15W H16H 3.3231 no . .
H15W H16I 2.7187 no . .
H16A H16H 2.7800 no . .
H16A H16I 2.3585 no . .
H16A H16J 2.6834 no . .
H16A H16K 2.8077 no . .
H16B H16H 2.2262 no . .
H16B H16I 2.7811 no . .
H16B H16J 2.6070 no . .
H16B H16K 3.4209 no . .
H16C H16E 1.9997 no . .
H16C H16F 2.6215 no . .
H16C H16G 2.5013 no . .
H16C H16H 2.5182 no . .
H16C H16I 2.6404 no . .
H16C H16J 2.8012 no . .
H16C H16K 2.3609 no . .
H16D H16E 2.5967 no . .
H16D H16F 2.5320 no . .
H16D H16G 1.9933 no . .
H16D H16H 2.3988 no . .
H16D H16I 3.2725 no . .
H16D H16J 2.2589 no . .
H16D H16K 2.8025 no . .
H16E H16J 3.5169 no . .
H16E H16K 3.0051 no . .
H16F H16J 2.5158 no . .
H16F H16K 2.4251 no . .
H16G H16J 3.2420 no . .
H16G H16K 3.4963 no . .
H16H H16J 2.4892 no . .
H16H H16K 2.7786 no . .
H16I H16J 2.7855 no . .
H16I H16K 2.1797 no . .
H18 H22A 2.1157 no . .
H18 H22B 2.4635 no . .
H18 H22C 3.4514 no . .
H18 H30A 3.4833 no . .
H18 H30B 2.4019 no . .
H18 H37B 3.4318 no . .
H21 H23A 2.2707 no . .
H21 H23B 2.3072 no . .
H22A H37B 3.3918 no . .
H23A H25 3.5523 no . .
H23A H29 2.3700 no . .
H23A H38A 3.4824 no . .
H23B H25 2.9308 no . .
H23B H29 3.0879 no . .
H25 H26 2.3203 no . .
H25 H30A 3.1591 no . .
H25 H36 3.3860 no . .
H26 H27 2.3043 no . .
H27 H28 2.3174 no . .
H28 H29 2.3139 no . .
H28 H44 2.9577 no . .
H29 H38A 3.5325 no . .
H29 H44 2.7649 no . .
H30A H36 2.4809 no . .
H30B H36 3.5583 no . .
H33 H37A 2.6724 no . .
H33 H37B 3.3824 no . .
H33 H37C 1.8967 no . .
H33 H45A 2.4535 no . .
H33 H45B 3.5247 no . .
H33 H52A 3.4526 no . .
H36 H38A 2.2189 no . .
H36 H38B 2.3774 no . .
H37C H52A 3.4103 no . .
H38A H40 3.5077 no . .
H38A H44 2.4124 no . .
H38B H40 3.0610 no . .
H38B H44 2.9764 no . .
H40 H41 2.3480 no . .
H40 H45B 2.9224 no . .
H40 H51 2.6750 no . .
H40 H53A 3.4272 no . .
H40 H53B 3.4526 no . .
H41 H42 2.2458 no . .
H41 H53B 3.1800 no . .
H41 H59 3.3425 no . .
H42 H43 2.3004 no . .
H42 H59 3.2430 no . .
H43 H44 2.4330 no . .
H45A H51 3.5230 no . .
H45B H51 2.4314 no . .
H48 H52A 3.4314 no . .
H48 H52B 2.1466 no . .
H48 H52C 2.3659 no . .
H48 H60A 2.4405 no . .
H48 H60B 3.5194 no . .
H51 H53A 2.2481 no . .
H51 H53B 2.3084 no . .
H53A H55 2.7937 no . .
H53A H59 3.2714 no . .
H53B H55 3.5916 no . .
H53B H59 2.3592 no . .
H55 H56 2.3354 no . .
H55 H66 2.5910 no . .
H55 H68A 2.2946 no . .
H55 H68B 3.4128 no . .
H56 H57 2.3109 no . .
H56 H68A 3.0713 no . .
H56 H74 3.3914 no . .
H57 H58 2.2954 no . .
H58 H59 2.2896 no . .
H60A H66 3.5336 no . .
H60B H66 2.4643 no . .
H63 H67A 2.0917 no . .
H63 H67B 2.3746 no . .
H63 H67C 3.4037 no . .
H63 H75A 3.5303 no . .
H63 H75B 2.4464 no . .
H66 H68A 2.3330 no . .
H66 H68B 2.5151 no . .
H68A H70 3.0705 no . .
H68A H74 2.9936 no . .
H68B H70 3.5148 no . .
H68B H74 2.4288 no . .
H70 H71 2.2937 no . .
H70 H75A 3.2418 no . .
H71 H72 2.2840 no . .
H72 H73 2.2997 no . .
H73 H74 2.3480 no . .
H78 H89A 2.3095 no . .
H78 H89B 2.2153 no . .
H78 H89C 3.4415 no . .
H78 H90A 2.4446 no . .
H78 H90B 3.5244 no . .
H78 H104 2.9564 no . .
H81 H82A 2.3272 no . .
H81 H82B 2.1461 no . .
H82A H84 3.2999 no . .
H82A H88 2.7039 no . .
H82B H84 2.3152 no . .
H82B H88 3.5833 no . .
H84 H85 2.3203 no . .
H84 H97B 3.1102 no . .
H85 H86 2.2146 no . .
H85 H97B 3.2775 no . .
H86 H87 2.3131 no . .
H87 H88 2.3933 no . .
H89A H103 3.0998 no . .
H89A H104 3.1789 no . .
H89B H103 3.1295 no . .
H89B H104 2.2916 no . .
H89C H103 3.3953 no . .
H89C H104 3.5437 no . .
H90A H92 3.5090 no . .
H90B H92 2.4210 no . .
H92 H97A 2.2343 no . .
H92 H97B 2.1974 no . .
H92 H97C 3.3986 no . .
H95 H98A 2.6427 no . .
H95 H98B 2.4038 no . .
H95 H119 2.7178 no . .
H98A H100 2.3923 no . .
H98A H104 3.5519 no . .
H98B H100 3.3415 no . .
H98B H104 2.5729 no . .
H98B H118 2.5831 no . .
H98B H119 2.5143 no . .
H100 H101 2.2889 no . .
H101 H102 2.3455 no . .
H102 H103 2.3302 no . .
H103 H104 2.2954 no . .
H110 H134 2.6672 no . .
H115 H116 2.3185 no . .
H115 H132 2.9862 no . .
H116 H117 2.3421 no . .
H117 H118 2.3319 no . .
H118 H119 2.3150 no . .
H125 H149 3.0637 no . .
H130 H131 2.3263 no . .
H130 H148 2.7517 no . .
H130 H149 2.8770 no . .
H131 H132 2.3108 no . .
H132 H133 2.3065 no . .
H133 H134 2.3110 no . .
H145 H146 2.3056 no . .
H146 H147 2.3081 no . .
H147 H148 2.2932 no . .
H148 H149 2.3353 no . .
O1 H15Q 3.5046 no . .
O1 H15T 3.5746 no . .
O2 H15I 3.3347 no . .
O2 H60A 3.4063 no . 2_657
O2 H60B 2.9101 no . 2_657
O2 H133 3.2962 no . .
O2 H134 3.2998 no . .
O3 H15P 3.2848 no . .
O3 H15Q 3.1462 no . .
O3 H56 3.4756 no . 2_657
O3 H57 3.1772 no . 2_657
O4 H68B 3.2089 no . 2_657
O5 H15P 3.1517 no . .
O5 H87 3.5888 no . 1_656
O5 H131 3.2912 no . 1_655
O7 H15S 3.3934 no . .
O8 H15B 3.4360 no . 2_647
O8 H15K 3.1279 no . .
O8 H133 2.5453 no . 2_647
O9 H85 3.4926 no . 2_646
O9 H97C 3.4342 no . 2_646
O10 H15J 3.1450 no . .
O11 H15W 3.5096 no . .
O12 H10A 3.3831 no . 2_546
O12 H10B 2.7728 no . 2_546
O12 H16C 3.1245 no . .
O12 H16D 3.5867 no . .
O12 H41 3.0121 no . 1_454
O13 H15N 2.8823 no . 2_656
O13 H67C 3.4345 no . 2_656
O14 H16C 3.5495 no . .
O15 H11 3.0445 no . 2_656
O15 H15V 3.5131 no . .
O15 H16A 3.3543 no . .
O16 H15C 2.8780 no . 2_556
O16 H16K 3.3372 no . .
O16 H41 3.3522 no . 2_657
O17 H10 3.5924 no . .
O17 H16B 3.5148 no . .
O18 H16J 3.1619 no . .
O19 H15U 3.0687 no . .
O19 H117 3.5017 no . 2_546
O20 H16D 3.1181 no . .
O20 H26 3.0059 no . 2_647
O20 H98A 3.5984 no . 2_546
O21 H7A 3.0141 no . .
O21 H13 2.9768 no . .
O21 H16E 3.4423 no . 1_655
O21 H22A 3.1414 no . .
O21 H22C 3.5878 no . .
O21 H89B 3.5213 no . 1_655
O21 H89C 3.3967 no . 1_655
O21 H103 2.5813 no . 1_655
O21 H104 3.2596 no . 1_655
O22 H7A 3.4749 no . .
O22 H37C 3.2777 no . .
O22 H52B 2.7743 no . .
O23 H11C 3.3304 no . 1_556
O23 H29 2.5557 no . .
O23 H44 3.2373 no . .
O23 H85 3.4934 no . 1_556
O24 H14A 3.0171 no . .
O24 H55 3.0177 no . .
O24 H68A 3.0355 no . .
C1 H12F 3.4411 no . .
C1 H15Q 3.4306 no . .
C1 H15T 3.3098 no . .
C2 H12B 3.2809 no . .
C2 H15Q 3.0959 no . .
C2 H15T 3.5537 no . .
C2 H134 3.3740 no . .
C3 H134 2.8468 no . .
C4 H134 2.9256 no . .
C5 H12F 3.0720 no . .
C5 H15J 3.5186 no . .
C5 H134 3.4571 no . .
C6 H12F 2.8440 no . .
C7 H15Q 3.2122 no . .
C7 H103 3.4840 no . 1_655
C8 H12C 3.3703 no . .
C9 H12C 3.4620 no . .
C9 H13B 3.2324 no . .
C10 H11A 3.1701 no . 2_646
C10 H12C 3.4578 no . .
C10 H13B 3.0790 no . .
C11 H11A 3.0092 no . 2_646
C11 H12C 3.3387 no . .
C11 H42 3.3561 no . 1_554
C11 H58 3.5782 no . 1_554
C11 H107 3.3056 no . 2_646
C12 H10A 3.4268 no . 2_646
C12 H12C 3.2717 no . .
C12 H42 2.8510 no . 1_554
C12 H89C 3.4053 no . 1_655
C12 H107 3.4453 no . 2_646
C13 H12C 3.2719 no . .
C13 H42 3.5468 no . 1_554
C13 H89C 3.4194 no . 1_655
C13 H103 3.2164 no . 1_655
C14 H15I 3.1297 no . .
C14 H60A 3.0986 no . 2_657
C14 H60B 3.2867 no . 2_657
C14 H85 3.2454 no . 1_556
C15 H134 3.2212 no . .
C16 H15R 3.5767 no . .
C17 H15P 3.1706 no . .
C17 H15Q 3.4458 no . .
C17 H15R 3.4790 no . .
C17 H56 3.5253 no . 2_657
C18 H15P 3.0113 no . .
C18 H15R 3.5552 no . .
C18 H74 3.1697 no . 2_657
C19 H68B 3.4334 no . 2_657
C19 H74 3.0763 no . 2_657
C20 H68B 2.9500 no . 2_657
C21 H66 3.5742 no . 2_657
C21 H68B 3.1450 no . 2_657
C22 H14E 3.5294 no . 2_656
C22 H15P 3.4641 no . .
C22 H57 3.1900 no . 2_657
C22 H118 2.9714 no . 1_655
C23 H15I 3.2787 no . .
C26 H13A 3.0361 no . 2_657
C27 H10 3.5586 no . 2_657
C27 H13A 3.0678 no . 2_657
C27 H90A 3.5795 no . 1_656
C28 H10 3.5701 no . 2_657
C28 H11C 3.3461 no . 1_556
C28 H67B 3.5407 no . 2_657
C29 H15H 3.4212 no . .
C29 H67B 3.2629 no . 2_657
C30 H74 3.4140 no . 2_657
C30 H146 3.2888 no . 2_657
C31 H88 2.8662 no . 1_656
C32 H15P 3.4206 no . .
C32 H88 2.9586 no . 1_656
C33 H15S 3.5316 no . .
C33 H72 3.2243 no . 1_655
C33 H88 3.0982 no . 1_656
C34 H72 3.3405 no . 1_655
C34 H82A 3.2077 no . 1_656
C34 H88 3.1667 no . 1_656
C35 H82A 3.5748 no . 1_656
C35 H88 3.0876 no . 1_656
C36 H88 2.9198 no . 1_656
C37 H15P 3.2866 no . .
C37 H130 3.1707 no . 1_655
C37 H131 3.0098 no . 1_655
C38 H15H 3.2816 no . .
C38 H90A 3.5332 no . 1_656
C38 H90B 3.2740 no . 1_656
C39 H15H 3.3295 no . .
C41 H89A 2.9531 no . 1_656
C42 H12 3.3056 no . 1_556
C42 H12C 3.2844 no . 1_556
C42 H12E 3.4435 no . 1_556
C42 H89A 3.1224 no . 1_656
C43 H12C 3.1216 no . 1_556
C43 H12D 3.3024 no . 1_556
C43 H12E 3.1674 no . 1_556
C44 H15H 2.8145 no . .
C45 H72 3.1141 no . 1_655
C45 H82A 3.1757 no . 1_656
C45 H115 3.4362 no . 2_647
C45 H116 3.0922 no . 2_647
C46 H15S 3.4951 no . .
C46 H115 3.1949 no . 2_647
C46 H116 3.4580 no . 2_647
C47 H15S 3.0751 no . .
C47 H132 3.3974 no . 2_647
C48 H15S 3.2041 no . .
C48 H86 3.0394 no . 2_646
C48 H132 3.0683 no . 2_647
C49 H86 3.4897 no . 2_646
C49 H132 2.9882 no . 2_647
C49 H133 2.9950 no . 2_647
C50 H15K 3.0576 no . .
C50 H132 3.2459 no . 2_647
C50 H133 2.7636 no . 2_647
C51 H15K 3.1307 no . .
C51 H115 2.9581 no . 2_647
C51 H132 3.5579 no . 2_647
C52 H15O 2.9517 no . .
C52 H97A 3.1972 no . 2_646
C52 H97C 3.3321 no . 2_646
C53 H15K 3.4321 no . .
C53 H133 3.1230 no . 2_647
C54 H15A 3.4023 no . 2_647
C54 H15B 3.3855 no . 2_647
C55 H15A 3.2776 no . 2_647
C55 H15B 3.3446 no . 2_647
C55 H15F 3.2328 no . .
C56 H12E 3.5818 no . 1_556
C56 H14E 3.3739 no . 1_556
C56 H15A 3.0266 no . 2_647
C56 H15F 3.1320 no . .
C57 H12E 3.2345 no . 1_556
C57 H14E 3.3743 no . 1_556
C57 H15A 2.9380 no . 2_647
C57 H22B 3.5248 no . 2_647
C58 H11 3.5044 no . 1_556
C58 H12B 3.3540 no . 2_647
C58 H12E 3.3441 no . 1_556
C58 H15A 3.0330 no . 2_647
C58 H101 3.5835 no . 2_547
C59 H12B 3.5953 no . 2_647
C59 H15A 3.2432 no . 2_647
C59 H110 3.5031 no . 2_647
C60 H14C 2.9669 no . 2_647
C60 H86 3.5377 no . 2_646
C60 H132 3.5922 no . 2_647
C60 H133 3.0910 no . 2_647
C61 H21 3.5732 no . 2_647
C61 H23B 2.8581 no . 2_647
C62 H15T 3.4606 no . .
C62 H23B 3.0714 no . 2_647
C63 H15T 3.3349 no . .
C63 H23B 3.2134 no . 2_647
C64 H23B 3.1429 no . 2_647
C65 H15J 3.0846 no . .
C65 H23B 2.8437 no . 2_647
C66 H15J 3.1394 no . .
C66 H21 3.3996 no . 2_647
C66 H23B 2.7108 no . 2_647
C67 H11A 3.0987 no . 2_646
C67 H97C 3.0447 no . 2_646
C68 H15G 3.4605 no . .
C69 H15G 3.0946 no . .
C69 H147 3.1286 no . .
C70 H15G 3.1519 no . .
C70 H147 3.2458 no . .
C70 H148 3.2895 no . .
C71 H147 3.3050 no . .
C71 H148 3.1543 no . .
C72 H33 3.5979 no . 1_455
C72 H45A 3.0845 no . 1_455
C72 H82A 3.0403 no . 1_556
C72 H147 3.1935 no . .
C73 H14D 3.2465 no . 1_556
C73 H45A 3.4047 no . 1_455
C73 H116 3.1635 no . 2_547
C73 H117 3.2810 no . 2_547
C73 H147 3.0356 no . .
C74 H14D 3.3421 no . 1_556
C74 H15G 3.5603 no . .
C74 H117 3.5586 no . 2_547
C74 H147 2.9759 no . .
C75 H12F 3.0541 no . .
C76 H15U 3.5138 no . .
C76 H16I 3.3486 no . .
C76 H38B 3.5731 no . 1_454
C76 H40 3.2654 no . 1_454
C77 H16I 3.1149 no . .
C77 H38B 3.1005 no . 1_454
C77 H40 3.2892 no . 1_454
C78 H16C 3.1932 no . .
C78 H16H 3.5283 no . .
C78 H16I 3.1851 no . .
C78 H40 3.1880 no . 1_454
C79 H16C 3.2080 no . .
C79 H16H 3.1799 no . .
C79 H16I 3.4854 no . .
C79 H40 3.0882 no . 1_454
C79 H41 3.2396 no . 1_454
C80 H16H 3.1787 no . .
C80 H40 3.0583 no . 1_454
C81 H15U 3.2450 no . .
C81 H16H 3.5223 no . .
C81 H40 3.1178 no . 1_454
C81 H45B 3.5834 no . 1_454
C82 H15U 3.4966 no . .
C82 H15W 3.5360 no . .
C82 H72 3.1520 no . 1_554
C83 H71 3.3643 no . 1_554
C83 H72 3.2529 no . 1_554
C84 H15E 3.2581 no . 1_554
C84 H71 3.2762 no . 1_554
C85 H14C 3.1517 no . 1_554
C85 H71 3.3528 no . 1_554
C86 H14C 3.4418 no . 1_554
C86 H48 3.3237 no . 2_656
C86 H52C 3.1967 no . 2_656
C86 H60A 3.5269 no . 2_656
C86 H71 3.4304 no . 1_554
C86 H131 3.5790 no . 1_554
C86 H132 3.2916 no . 1_554
C87 H52C 3.1677 no . 2_656
C87 H71 3.5272 no . 1_554
C87 H131 3.3272 no . 1_554
C88 H71 3.4994 no . 1_554
C88 H72 3.5604 no . 1_554
C89 H10A 3.4071 no . 2_546
C89 H10B 3.4375 no . 2_546
C89 H12 3.3174 no . 1_455
C89 H13 3.3250 no . 1_455
C89 H15M 3.1801 no . 1_455
C89 H16C 3.0310 no . .
C89 H41 3.3836 no . 1_454
C90 H38B 2.7993 no . 1_454
C90 H145 3.4227 no . 2_556
C91 H14G 3.2583 no . 2_556
C91 H16I 3.1555 no . .
C91 H145 3.0500 no . 2_556
C92 H14G 3.1116 no . 2_556
C92 H15W 3.4629 no . .
C92 H16I 3.4786 no . .
C92 H145 2.7136 no . 2_556
C93 H14G 2.9410 no . 2_556
C93 H15W 3.5134 no . .
C93 H145 3.3415 no . 2_556
C94 H14G 2.9231 no . 2_556
C94 H140 3.2547 no . 2_556
C95 H14G 3.0422 no . 2_556
C95 H15C 3.5232 no . 2_556
C95 H16I 3.4388 no . .
C95 H16K 3.2212 no . .
C95 H140 3.1344 no . 2_556
C96 H14G 3.1944 no . 2_556
C96 H16I 3.1435 no . .
C96 H16K 3.5181 no . .
C97 H15N 3.1165 no . 2_656
C97 H52B 3.4500 no . 2_656
C97 H52C 3.3310 no . 2_656
C97 H67C 3.0127 no . 2_656
C99 H22C 3.1149 no . 1_455
C99 H27 3.5665 no . 1_454
C100 H13B 3.2707 no . 2_556
C100 H22C 3.2165 no . 1_455
C100 H27 2.9499 no . 1_454
C101 H12A 3.5478 no . 1_455
C101 H22C 3.1563 no . 1_455
C101 H27 3.3990 no . 1_454
C101 H57 3.2778 no . 2_557
C101 H58 3.5367 no . 2_557
C102 H7B 3.5723 no . 1_455
C102 H12A 3.1714 no . 1_455
C102 H22C 2.9124 no . 1_455
C103 H13 3.2422 no . 1_455
C103 H22C 2.6200 no . 1_455
C104 H16E 3.4721 no . .
C104 H22C 2.7498 no . 1_455
C105 H12 3.3030 no . 2_656
C105 H15C 3.2275 no . 2_556
C105 H89C 3.3385 no . 2_556
C105 H140 3.3567 no . 2_556
C106 H11 3.5271 no . 2_656
C106 H12 3.2097 no . 2_656
C106 H16A 3.3015 no . .
C107 H11 2.8621 no . 2_656
C107 H12 3.2658 no . 2_656
C107 H16A 2.9117 no . .
C108 H11 2.7763 no . 2_656
C108 H16A 2.7898 no . .
C109 H11 3.3503 no . 2_656
C109 H16A 3.0927 no . .
C109 H58 3.2352 no . 2_657
C109 H59 3.3799 no . 2_657
C110 H16A 3.4254 no . .
C110 H59 2.8916 no . 2_657
C111 H16A 3.5088 no . .
C111 H16K 3.3335 no . .
C111 H59 3.4186 no . 2_657
C112 H11 3.4453 no . 2_656
C112 H15V 3.4004 no . .
C112 H28 3.3188 no . 1_554
C112 H67B 3.3224 no . 2_656
C112 H67C 3.3821 no . 2_656
C113 H15C 3.5750 no . 2_556
C114 H15C 3.3256 no . 2_556
C114 H15D 2.8599 no . 2_556
C115 H15D 2.9552 no . 2_556
C115 H45B 3.4538 no . 2_657
C116 H15D 3.1429 no . 2_556
C116 H45A 3.4552 no . 2_657
C116 H45B 3.4296 no . 2_657
C116 H73 2.8775 no . 2_557
C117 H14D 3.5784 no . 2_556
C117 H15D 3.2307 no . 2_556
C117 H22B 3.4319 no . 1_455
C117 H73 3.0103 no . 2_557
C118 H15D 3.0975 no . 2_556
C118 H22A 3.4682 no . 1_455
C118 H22B 3.2981 no . 1_455
C119 H15C 3.5051 no . 2_556
C119 H15D 2.9369 no . 2_556
C119 H16E 3.4697 no . .
C119 H16F 3.0715 no . .
C120 H7B 3.2805 no . .
C120 H58 3.1559 no . 2_657
C120 H102 3.2987 no . 1_655
C121 H7B 2.8800 no . .
C121 H16A 3.5049 no . .
C121 H16B 3.2200 no . .
C122 H7B 2.9660 no . .
C122 H16B 2.9824 no . .
C123 H7B 3.5508 no . .
C123 H9 3.1949 no . .
C123 H16B 2.8559 no . .
C124 H9 2.8693 no . .
C124 H16B 2.9826 no . .
C125 H9 3.3054 no . .
C125 H16B 3.2240 no . .
C125 H16J 3.1958 no . .
C125 H75B 3.4255 no . .
C126 H7B 3.3979 no . .
C126 H16B 3.3173 no . .
C126 H16J 3.0835 no . .
C127 H42 3.3118 no . 1_554
C127 H43 2.5680 no . 1_554
C128 H16J 3.2419 no . .
C129 H14B 3.4382 no . .
C130 H14B 3.5320 no . .
C130 H16F 3.2918 no . .
C130 H37A 2.9839 no . 1_455
C131 H14B 3.4049 no . .
C131 H37A 2.9114 no . 1_455
C131 H86 3.4633 no . 1_556
C132 H14B 3.1577 no . .
C132 H86 3.0150 no . 1_556
C133 H14B 3.0139 no . .
C133 H15B 3.5267 no . .
C133 H53B 3.4857 no . 2_657
C133 H60B 3.2141 no . 2_657
C134 H14B 3.1600 no . .
C134 H15B 3.5116 no . .
C135 H9 3.1181 no . .
C135 H10 3.4352 no . .
C135 H26 3.5494 no . 2_647
C135 H27 3.2820 no . 2_647
C135 H100 2.9469 no . 2_546
C136 H16B 3.4243 no . .
C136 H98A 2.9129 no . 2_546
C136 H100 2.8837 no . 2_546
C137 H15U 3.4562 no . .
C137 H16B 3.3855 no . .
C137 H98A 3.0579 no . 2_546
C137 H100 2.9226 no . 2_546
C138 H15U 3.1672 no . .
C138 H16H 3.3993 no . .
C138 H98A 3.1561 no . 2_546
C139 H16H 3.0831 no . .
C139 H95 3.3461 no . 2_546
C139 H98A 3.1253 no . 2_546
C140 H10B 3.5091 no . 2_546
C140 H16D 3.1742 no . .
C140 H16H 3.0358 no . .
C140 H95 3.1680 no . 2_546
C140 H98A 2.9470 no . 2_546
C141 H16D 3.2406 no . .
C141 H16H 3.3243 no . .
C141 H98A 2.8400 no . 2_546
C142 H15F 3.5663 no . 1_554
C142 H15U 3.3618 no . .
C142 H22B 3.5075 no . 2_646
C142 H56 3.2125 no . 1_554
C142 H57 3.5856 no . 1_554
C142 H117 3.4675 no . 2_546
C143 H15M 3.4980 no . 1_455
C143 H16D 3.0443 no . .
C143 H26 3.5000 no . 2_647
C144 H15O 3.4246 no . 1_455
C144 H26 3.1306 no . 2_647
C145 H25 3.4725 no . 2_647
C145 H26 2.9686 no . 2_647
C145 H52A 3.4391 no . 1_455
C145 H92 3.4772 no . 2_546
C145 H97A 3.1584 no . 2_546
C146 H25 3.0525 no . 2_647
C146 H26 3.5160 no . 2_647
C146 H30A 3.1879 no . 2_647
C146 H52A 3.1043 no . 1_455
C147 H25 3.3302 no . 2_647
C147 H30A 3.5568 no . 2_647
C147 H52A 3.1147 no . 1_455
C148 H52A 3.3959 no . 1_455
C149 H15O 3.5865 no . 1_455
C149 H16G 3.1966 no . .
C150 H10B 3.2256 no . 2_546
C150 H95 3.4280 no . 2_546
C151 H14H 3.3755 no . 1_655
C151 H16G 3.4010 no . 1_655
C151 H52A 3.3815 no . .
C151 H52B 3.1616 no . .
C151 H89C 3.1521 no . 1_655
C151 H97C 3.5160 no . 2_646
C152 H7A 3.4363 no . .
C152 H13 3.4089 no . .
C152 H52B 3.3945 no . .
C153 H7A 3.1956 no . .
C153 H22A 3.4418 no . .
C153 H37C 3.5720 no . .
C154 H15L 3.0891 no . .
C155 H14F 3.4140 no . 1_556
C155 H68A 3.5785 no . .
C155 H84 3.0843 no . 1_556
C156 H14A 3.3831 no . .
C156 H29 3.4872 no . .
C156 H44 3.5328 no . .
C157 H14A 3.1172 no . .
C157 H23A 3.0082 no . .
C157 H29 3.3392 no . .
C157 H38A 3.3073 no . .
C157 H44 3.3101 no . .
C158 H14A 3.5896 no . .
C158 H15R 3.2296 no . .
C158 H38A 3.5674 no . .
C159 H11B 3.2158 no . .
C159 H14F 3.5127 no . .
C159 H82B 3.2012 no . .
C159 H84 3.5715 no . .
C162 H12G 3.3709 no . .
C162 H119 3.5951 no . .
C163 H12G 3.5447 no . .
C163 H14H 3.1688 no . .
C163 H89B 3.0858 no . .
C163 H149 3.5993 no . .
C164 H12G 3.3670 no . .
C164 H14H 3.4549 no . .
C164 H15M 3.3943 no . 1_455
C164 H37B 3.4802 no . 1_455
C164 H89B 3.4527 no . .
C164 H104 3.4766 no . .
C164 H119 3.0914 no . .
C164 H130 3.5026 no . .
C164 H149 3.2223 no . .
H2 H12B 3.0081 no . .
H2 H15Q 2.8340 no . .
H5 H12F 3.2172 no . .
H5 H15J 3.3830 no . .
H7A O21 3.0141 no . .
H7A O22 3.4749 no . .
H7A C152 3.4363 no . .
H7A C153 3.1956 no . .
H7A H15Q 2.3166 no . .
H7A H15T 3.5193 no . .
H7A H102 3.5796 no . 1_655
H7A H103 2.9572 no . 1_655
H7B C102 3.5723 no . 1_655
H7B C120 3.2805 no . .
H7B C121 2.8800 no . .
H7B C122 2.9660 no . .
H7B C123 3.5508 no . .
H7B C126 3.3979 no . .
H7B H12A 3.0896 no . .
H7B H12B 3.2498 no . .
H7B H102 2.8430 no . 1_655
H7B H103 3.3279 no . 1_655
H7B H122 3.1674 no . .
H9 C123 3.1949 no . .
H9 C124 2.8693 no . .
H9 C125 3.3054 no . .
H9 C135 3.1181 no . .
H9 H13A 3.0232 no . .
H9 H13B 2.8999 no . .
H10 O17 3.5924 no . .
H10 C27 3.5586 no . 2_647
H10 C28 3.5701 no . 2_647
H10 C135 3.4352 no . .
H10 H11A 3.1355 no . 2_646
H10 H13A 3.5293 no . .
H10 H13B 2.6172 no . .
H10 H27 3.2913 no . 2_647
H10 H28 3.2370 no . 2_647
H10 H100 3.5441 no . 2_546
H10 H101 2.8320 no . 2_546
H10A O12 3.3831 no . 2_556
H10A C12 3.4268 no . 2_656
H10A C89 3.4071 no . 2_556
H10A H12 2.7267 no . 2_656
H10A H15M 3.4519 no . 2_656
H10A H15N 3.0201 no . 2_656
H10A H89C 2.6637 no . 2_556
H10A H140 3.5194 no . 2_556
H10B O12 2.7728 no . 2_556
H10B C89 3.4375 no . 2_556
H10B C140 3.5091 no . 2_556
H10B C150 3.2256 no . 2_556
H10B H12 3.4937 no . 2_656
H10B H15C 2.2600 no . 2_556
H10B H41 3.3785 no . 2_657
H10B H89C 3.0981 no . 2_556
H10B H140 2.7987 no . 2_556
H11 O15 3.0445 no . 2_646
H11 C58 3.5044 no . 1_554
H11 C106 3.5271 no . 2_646
H11 C107 2.8621 no . 2_646
H11 C108 2.7763 no . 2_646
H11 C109 3.3503 no . 2_646
H11 C112 3.4453 no . 2_646
H11 H11A 2.8848 no . 2_646
H11 H42 3.3805 no . 1_554
H11 H58 2.8154 no . 1_554
H11 H101 3.4994 no . 2_546
H11 H107 3.0301 no . 2_646
H11A C10 3.1701 no . 2_656
H11A C11 3.0092 no . 2_656
H11A C67 3.0987 no . 2_656
H11A H10 3.1355 no . 2_656
H11A H11 2.8848 no . 2_656
H11A H28 3.3421 no . 1_554
H11A H67A 3.3314 no . 2_656
H11A H67B 2.7049 no . 2_656
H11A H67C 2.7844 no . 2_656
H11B C159 3.2158 no . .
H11B H15V 2.6408 no . .
H11B H15W 2.9923 no . .
H11B H16A 3.3410 no . .
H11B H67B 3.5353 no . 2_656
H11B H67C 3.2160 no . 2_656
H11C O23 3.3304 no . 1_554
H11C C28 3.3461 no . 1_554
H11C H28 2.5178 no . 1_554
H11C H29 3.4271 no . 1_554
H11C H67B 3.2421 no . 2_656
H11D H41 3.2625 no . 2_657
H11D H53B 2.6608 no . 2_657
H11D H59 2.9948 no . 2_657
H11E H16F 3.2030 no . .
H11E H16J 3.5193 no . .
H11E H16K 3.2860 no . .
H12 C42 3.3056 no . 1_554
H12 C89 3.3174 no . 1_655
H12 C105 3.3030 no . 2_646
H12 C106 3.2097 no . 2_646
H12 C107 3.2658 no . 2_646
H12 H10A 2.7267 no . 2_646
H12 H10B 3.4937 no . 2_646
H12 H41 3.3462 no . 1_554
H12 H42 2.5087 no . 1_554
H12 H89A 3.0401 no . 1_655
H12 H89C 2.7640 no . 1_655
H12 H107 3.2451 no . 2_646
H12A C101 3.5478 no . 1_655
H12A C102 3.1714 no . 1_655
H12A H7B 3.0896 no . .
H12A H58 2.8668 no . 2_657
H12A H101 3.1500 no . 1_655
H12A H102 2.3865 no . 1_655
H12B C2 3.2809 no . .
H12B C58 3.3540 no . 2_657
H12B C59 3.5953 no . 2_657
H12B H2 3.0081 no . .
H12B H7B 3.2498 no . .
H12B H15A 3.3828 no . .
H12B H58 2.9221 no . 2_657
H12B H59 3.3546 no . 2_657
H12B H102 3.5868 no . 1_655
H12C C8 3.3703 no . .
H12C C9 3.4620 no . .
H12C C10 3.4578 no . .
H12C C11 3.3387 no . .
H12C C12 3.2717 no . .
H12C C13 3.2719 no . .
H12C C42 3.2844 no . 1_554
H12C C43 3.1216 no . 1_554
H12C H42 2.7477 no . 1_554
H12C H43 2.4726 no . 1_554
H12D C43 3.3024 no . 1_554
H12D H15F 3.2190 no . 1_554
H12D H15V 3.2315 no . .
H12D H43 2.3806 no . 1_554
H12E C42 3.4435 no . 1_554
H12E C43 3.1674 no . 1_554
H12E C56 3.5818 no . 1_554
H12E C57 3.2345 no . 1_554
H12E C58 3.3441 no . 1_554
H12E H15F 3.1988 no . 1_554
H12E H42 3.0222 no . 1_554
H12E H43 2.4202 no . 1_554
H12E H57 3.4316 no . 1_554
H12F C1 3.4411 no . .
H12F C5 3.0720 no . .
H12F C6 2.8440 no . .
H12F C75 3.0541 no . .
H12F H5 3.2172 no . .
H12F H75A 2.7571 no . .
H12F H75B 3.0487 no . .
H12G C162 3.3709 no . .
H12G C163 3.5447 no . .
H12G C164 3.3670 no . .
H12G H16D 3.4517 no . .
H12G H16F 2.8383 no . .
H12G H16G 3.2947 no . .
H12G H16J 2.5303 no . .
H13 O21 2.9768 no . .
H13 C89 3.3250 no . 1_655
H13 C103 3.2422 no . 1_655
H13 C152 3.4089 no . .
H13 H15N 3.5272 no . .
H13 H89A 3.0566 no . 1_655
H13 H89C 2.7952 no . 1_655
H13 H103 2.3632 no . 1_655
H13A C26 3.0361 no . 2_647
H13A C27 3.0678 no . 2_647
H13A H9 3.0232 no . .
H13A H10 3.5293 no . .
H13A H26 2.5856 no . 2_647
H13A H27 2.7049 no . 2_647
H13A H100 3.1879 no . 2_546
H13B C9 3.2324 no . .
H13B C10 3.0790 no . .
H13B C100 3.2707 no . 2_546
H13B H9 2.8999 no . .
H13B H10 2.6172 no . .
H13B H27 3.0154 no . 2_647
H13B H100 2.3742 no . 2_546
H13B H101 3.5177 no . 2_546
H14A O24 3.0171 no . .
H14A C156 3.3831 no . .
H14A C157 3.1172 no . .
H14A C158 3.5896 no . .
H14A H15I 2.5591 no . .
H14A H15J 3.2527 no . .
H14A H85 3.3801 no . 1_556
H14B C129 3.4382 no . .
H14B C130 3.5320 no . .
H14B C131 3.4049 no . .
H14B C132 3.1577 no . .
H14B C133 3.0139 no . .
H14B C134 3.1600 no . .
H14B H60A 3.4446 no . 2_657
H14B H85 3.3813 no . 1_556
H14B H86 3.3587 no . 1_556
H14B H132 3.5934 no . .
H14B H133 3.3733 no . .
H14B H134 3.5866 no . .
H14C C60 2.9669 no . 2_657
H14C C85 3.1517 no . 1_556
H14C C86 3.4418 no . 1_556
H14C H15I 3.1352 no . .
H14C H60A 2.2545 no . 2_657
H14C H60B 2.8106 no . 2_657
H14C H85 2.5226 no . 1_556
H14C H86 3.0704 no . 1_556
H14D C73 3.2465 no . 1_554
H14D C74 3.3421 no . 1_554
H14D C117 3.5784 no . 2_546
H14D H15E 3.5679 no . 1_554
H14D H15F 3.3732 no . 1_554
H14D H15G 3.2777 no . 1_554
H14D H56 3.0360 no . 1_554
H14D H73 3.1317 no . 1_554
H14D H74 3.3316 no . 1_554
H14D H117 3.0961 no . 2_546
H14E C22 3.5294 no . 2_646
H14E C56 3.3739 no . 1_554
H14E C57 3.3743 no . 1_554
H14E H22B 2.6556 no . 2_646
H14E H56 2.7908 no . 1_554
H14E H57 2.7796 no . 1_554
H14E H117 3.3123 no . 2_546
H14E H118 3.4449 no . 2_546
H14F C155 3.4140 no . 1_554
H14F C159 3.5127 no . .
H14F H15E 3.2099 no . 1_554
H14F H15F 2.9561 no . 1_554
H14F H15G 3.5406 no . 1_554
H14F H15U 2.8465 no . .
H14F H15V 3.2903 no . .
H14F H56 3.2891 no . 1_554
H14F H57 3.5874 no . 1_554
H14G C91 3.2583 no . 2_546
H14G C92 3.1116 no . 2_546
H14G C93 2.9410 no . 2_546
H14G C94 2.9231 no . 2_546
H14G C95 3.0422 no . 2_546
H14G C96 3.1944 no . 2_546
H14G H95 3.5528 no . 2_546
H14H C151 3.3755 no . 1_455
H14H C163 3.1688 no . .
H14H C164 3.4549 no . .
H14H H15M 2.7148 no . 1_455
H14H H15O 3.2431 no . 1_455
H14H H16C 3.5431 no . .
H14H H16D 2.2614 no . .
H14H H16G 2.8197 no . .
H15A C54 3.4023 no . 2_657
H15A C55 3.2776 no . 2_657
H15A C56 3.0266 no . 2_657
H15A C57 2.9380 no . 2_657
H15A C58 3.0330 no . 2_657
H15A C59 3.2432 no . 2_657
H15A H12B 3.3828 no . .
H15A H56 3.4600 no . 2_657
H15A H57 3.3659 no . 2_657
H15A H58 3.4899 no . 2_657
H15A H134 3.2567 no . .
H15B O8 3.4360 no . 2_657
H15B C54 3.3855 no . 2_657
H15B C55 3.3446 no . 2_657
H15B C133 3.5267 no . .
H15B C134 3.5116 no . .
H15B H60B 2.7730 no . 2_657
H15B H66 3.5351 no . 2_657
H15B H133 2.9675 no . .
H15B H134 2.9468 no . .
H15C O16 2.8780 no . 2_546
H15C C95 3.5232 no . 2_546
H15C C105 3.2275 no . 2_546
H15C C113 3.5750 no . 2_546
H15C C114 3.3256 no . 2_546
H15C C119 3.5051 no . 2_546
H15C H10B 2.2600 no . 2_546
H15C H41 3.3571 no . 1_454
H15C H95 2.8170 no . 2_546
H15D C114 2.8599 no . 2_546
H15D C115 2.9552 no . 2_546
H15D C116 3.1429 no . 2_546
H15D C117 3.2307 no . 2_546
H15D C118 3.0975 no . 2_546
H15D C119 2.9369 no . 2_546
H15D H115 3.4438 no . 2_546
H15D H119 3.4368 no . 2_546
H15E C84 3.2581 no . 1_556
H15E H14D 3.5679 no . 1_556
H15E H14F 3.2099 no . 1_556
H15E H15V 3.0286 no . 1_556
H15E H84 2.3661 no . 1_556
H15E H85 3.5900 no . 1_556
H15F C55 3.2328 no . .
H15F C56 3.1320 no . .
H15F C142 3.5663 no . 1_556
H15F H12D 3.2190 no . 1_556
H15F H12E 3.1988 no . 1_556
H15F H14D 3.3732 no . 1_556
H15F H14F 2.9561 no . 1_556
H15F H43 3.4602 no . .
H15F H55 3.1063 no . .
H15F H56 2.9577 no . .
H15G C68 3.4605 no . .
H15G C69 3.0946 no . .
H15G C70 3.1519 no . .
H15G C74 3.5603 no . .
H15G H14D 3.2777 no . 1_556
H15G H14F 3.5406 no . 1_556
H15G H55 3.5027 no . .
H15G H56 3.4388 no . .
H15G H68A 2.8970 no . .
H15G H70 3.3738 no . .
H15G H84 3.0150 no . 1_556
H15H C29 3.4212 no . .
H15H C38 3.2816 no . .
H15H C39 3.3295 no . .
H15H C44 2.8145 no . .
H15H H23A 2.9566 no . .
H15H H29 2.8339 no . .
H15H H38A 2.5048 no . .
H15H H44 2.3524 no . .
H15H H53A 3.4969 no . .
H15I O2 3.3347 no . .
H15I C14 3.1297 no . .
H15I C23 3.2787 no . .
H15I H14A 2.5591 no . .
H15I H14C 3.1352 no . .
H15I H21 3.4624 no . .
H15I H23A 2.2996 no . .
H15I H29 2.9735 no . .
H15J O10 3.1450 no . .
H15J C5 3.5186 no . .
H15J C65 3.0846 no . .
H15J C66 3.1394 no . .
H15J H5 3.3830 no . .
H15J H14A 3.2527 no . .
H15J H15R 3.4035 no . .
H15J H15T 3.4478 no . .
H15J H66 3.1249 no . .
H15J H68A 3.3231 no . .
H15K O8 3.1279 no . .
H15K C50 3.0576 no . .
H15K C51 3.1307 no . .
H15K C53 3.4321 no . .
H15K H15R 3.4834 no . .
H15K H38A 3.2763 no . .
H15K H51 3.1394 no . .
H15K H53A 2.8136 no . .
H15L C154 3.0891 no . .
H15L H15R 2.4091 no . .
H15L H15S 3.2288 no . .
H15L H15T 3.1809 no . .
H15L H23A 3.3659 no . .
H15L H38A 3.5193 no . .
H15M C89 3.1801 no . 1_655
H15M C143 3.4980 no . 1_655
H15M C164 3.3943 no . 1_655
H15M H10A 3.4519 no . 2_646
H15M H14H 2.7148 no . 1_655
H15M H16D 3.4416 no . 1_655
H15M H16E 3.3244 no . 1_655
H15M H16G 2.7587 no . 1_655
H15M H89B 3.0394 no . 1_655
H15M H89C 2.5033 no . 1_655
H15N O13 2.8823 no . 2_646
H15N C97 3.1165 no . 2_646
H15N H10A 3.0201 no . 2_646
H15N H13 3.5272 no . .
H15N H52B 3.1799 no . .
H15N H89C 3.0825 no . 1_655
H15N H97A 3.1677 no . 2_646
H15N H97C 2.7817 no . 2_646
H15O C52 2.9517 no . .
H15O C144 3.4246 no . 1_655
H15O C149 3.5865 no . 1_655
H15O H14H 3.2431 no . 1_655
H15O H16G 3.3475 no . 1_655
H15O H37C 3.5186 no . .
H15O H52A 2.4647 no . .
H15O H52B 2.5724 no . .
H15O H52C 3.5585 no . .
H15O H97A 3.2237 no . 2_646
H15O H97C 3.3869 no . 2_646
H15P O3 3.2848 no . .
H15P O5 3.1517 no . .
H15P C17 3.1706 no . .
H15P C18 3.0113 no . .
H15P C22 3.4641 no . .
H15P C32 3.4206 no . .
H15P C37 3.2866 no . .
H15P H18 2.8874 no . .
H15P H22A 2.7795 no . .
H15P H37B 3.1721 no . .
H15P H37C 3.0063 no . .
H15Q O1 3.5046 no . .
H15Q O3 3.1462 no . .
H15Q C1 3.4306 no . .
H15Q C2 3.0959 no . .
H15Q C7 3.2122 no . .
H15Q C17 3.4458 no . .
H15Q H2 2.8340 no . .
H15Q H7A 2.3166 no . .
H15Q H22A 3.2270 no . .
H15R C16 3.5767 no . .
H15R C17 3.4790 no . .
H15R C18 3.5552 no . .
H15R C158 3.2296 no . .
H15R H15J 3.4035 no . .
H15R H15K 3.4834 no . .
H15R H15L 2.4091 no . .
H15S O7 3.3934 no . .
H15S C33 3.5316 no . .
H15S C46 3.4951 no . .
H15S C47 3.0751 no . .
H15S C48 3.2041 no . .
H15S H15L 3.2288 no . .
H15S H48 3.4240 no . .
H15S H52B 3.2354 no . .
H15T O1 3.5746 no . .
H15T C1 3.3098 no . .
H15T C2 3.5537 no . .
H15T C62 3.4606 no . .
H15T C63 3.3349 no . .
H15T H7A 3.5193 no . .
H15T H15J 3.4478 no . .
H15T H15L 3.1809 no . .
H15T H63 3.5344 no . .
H15U O19 3.0687 no . .
H15U C76 3.5138 no . .
H15U C81 3.2450 no . .
H15U C82 3.4966 no . .
H15U C137 3.4562 no . .
H15U C138 3.1672 no . .
H15U C142 3.3618 no . .
H15U H14F 2.8465 no . .
H15U H81 3.1432 no . .
H15U H82B 2.6250 no . .
H15U H84 3.4962 no . .
H15U H137 3.5394 no . .
H15V O15 3.5131 no . .
H15V C112 3.4004 no . .
H15V H11B 2.6408 no . .
H15V H12D 3.2315 no . .
H15V H14F 3.2903 no . .
H15V H15E 3.0286 no . 1_554
H15V H84 3.5232 no . .
H15V H122 3.5278 no . .
H15W O11 3.5096 no . .
H15W C82 3.5360 no . .
H15W C92 3.4629 no . .
H15W C93 3.5134 no . .
H15W H11B 2.9923 no . .
H15W H82B 2.9269 no . .
H15W H84 3.1232 no . .
H15W H92 3.4328 no . .
H15W H97B 3.2537 no . .
H16A O15 3.3543 no . .
H16A C106 3.3015 no . .
H16A C107 2.9117 no . .
H16A C108 2.7898 no . .
H16A C109 3.0927 no . .
H16A C110 3.4254 no . .
H16A C111 3.5088 no . .
H16A C121 3.5049 no . .
H16A H11B 3.3410 no . .
H16A H107 3.2973 no . .
H16B O17 3.5148 no . .
H16B C121 3.2200 no . .
H16B C122 2.9824 no . .
H16B C123 2.8559 no . .
H16B C124 2.9826 no . .
H16B C125 3.2240 no . .
H16B C126 3.3173 no . .
H16B C136 3.4243 no . .
H16B C137 3.3855 no . .
H16B H122 3.4572 no . .
H16B H137 3.5668 no . .
H16C O12 3.1245 no . .
H16C O14 3.5495 no . .
H16C C78 3.1932 no . .
H16C C79 3.2080 no . .
H16C C89 3.0310 no . .
H16C H14H 3.5431 no . .
H16C H78 3.0229 no . .
H16C H89B 2.2452 no . .
H16C H89C 3.5162 no . .
H16C H104 2.9797 no . .
H16D O12 3.5867 no . .
H16D O20 3.1181 no . .
H16D C140 3.1742 no . .
H16D C141 3.2406 no . .
H16D C143 3.0443 no . .
H16D H12G 3.4517 no . .
H16D H14H 2.2614 no . .
H16D H15M 3.4416 no . 1_455
H16D H89B 3.2437 no . .
H16D H140 2.9696 no . .
H16D H149 3.0732 no . .
H16E O21 3.4423 no . 1_455
H16E C104 3.4721 no . .
H16E C119 3.4697 no . .
H16E H15M 3.3244 no . 1_455
H16E H37B 3.3282 no . 1_455
H16E H89B 3.0397 no . .
H16E H98B 3.3457 no . .
H16E H104 2.5913 no . .
H16E H118 3.3490 no . .
H16E H119 2.8642 no . .
H16F C119 3.0715 no . .
H16F C130 3.2918 no . .
H16F H11E 3.2030 no . .
H16F H12G 2.8383 no . .
H16F H37B 3.3944 no . 1_455
H16F H119 2.5317 no . .
H16F H130 2.8755 no . .
H16F H149 3.3039 no . .
H16G C149 3.1966 no . .
H16G C151 3.4010 no . 1_455
H16G H12G 3.2947 no . .
H16G H14H 2.8197 no . .
H16G H15M 2.7587 no . 1_455
H16G H15O 3.3475 no . 1_455
H16G H37B 3.1429 no . 1_455
H16G H130 3.2287 no . .
H16G H149 2.4845 no . .
H16H C78 3.5283 no . .
H16H C79 3.1799 no . .
H16H C80 3.1787 no . .
H16H C81 3.5223 no . .
H16H C138 3.3993 no . .
H16H C139 3.0831 no . .
H16H C140 3.0358 no . .
H16H C141 3.3243 no . .
H16H H140 3.3644 no . .
H16I C76 3.3486 no . .
H16I C77 3.1149 no . .
H16I C78 3.1851 no . .
H16I C79 3.4854 no . .
H16I C91 3.1555 no . .
H16I C92 3.4786 no . .
H16I C95 3.4388 no . .
H16I C96 3.1435 no . .
H16I H78 3.5532 no . .
H16J O18 3.1619 no . .
H16J C125 3.1958 no . .
H16J C126 3.0835 no . .
H16J C128 3.2419 no . .
H16J H11E 3.5193 no . .
H16J H12G 2.5303 no . .
H16J H125 3.2567 no . .
H16K O16 3.3372 no . .
H16K C95 3.2212 no . .
H16K C96 3.5181 no . .
H16K C111 3.3335 no . .
H16K H11E 3.2860 no . .
H16K H95 3.1142 no . .
H16K H119 2.8038 no . .
H18 H15P 2.8874 no . .
H18 H74 3.3027 no . 2_657
H18 H117 2.9491 no . 1_655
H21 C61 3.5732 no . 2_657
H21 C66 3.3996 no . 2_657
H21 H15I 3.4624 no . .
H21 H60B 2.9980 no . 2_657
H21 H66 3.1866 no . 2_657
H21 H68B 3.3704 no . 2_657
H22A O21 3.1414 no . .
H22A C118 3.4682 no . 1_655
H22A C153 3.4418 no . .
H22A H15P 2.7795 no . .
H22A H15Q 3.2270 no . .
H22A H117 3.4823 no . 1_655
H22A H118 2.7261 no . 1_655
H22B C57 3.5248 no . 2_657
H22B C117 3.4319 no . 1_655
H22B C118 3.2981 no . 1_655
H22B C142 3.5075 no . 2_656
H22B H14E 2.6556 no . 2_656
H22B H56 3.1684 no . 2_657
H22B H57 2.9348 no . 2_657
H22B H117 2.8777 no . 1_655
H22B H118 2.5956 no . 1_655
H22C O21 3.5878 no . .
H22C C99 3.1149 no . 1_655
H22C C100 3.2165 no . 1_655
H22C C101 3.1563 no . 1_655
H22C C102 2.9124 no . 1_655
H22C C103 2.6200 no . 1_655
H22C C104 2.7498 no . 1_655
H22C H57 2.9845 no . 2_657
H22C H102 3.4752 no . 1_655
H22C H103 2.9586 no . 1_655
H22C H104 3.1780 no . 1_655
H22C H118 3.1132 no . 1_655
H23A C157 3.0082 no . .
H23A H15H 2.9566 no . .
H23A H15I 2.2996 no . .
H23A H15L 3.3659 no . .
H23B C61 2.8581 no . 2_657
H23B C62 3.0714 no . 2_657
H23B C63 3.2134 no . 2_657
H23B C64 3.1429 no . 2_657
H23B C65 2.8437 no . 2_657
H23B C66 2.7108 no . 2_657
H23B H66 3.1340 no . 2_657
H23B H68B 3.0381 no . 2_657
H25 C145 3.4725 no . 2_657
H25 C146 3.0525 no . 2_657
H25 C147 3.3302 no . 2_657
H25 H75A 3.4542 no . 2_657
H25 H146 3.1081 no . 2_657
H25 H147 3.5311 no . 2_657
H26 O20 3.0059 no . 2_657
H26 C135 3.5494 no . 2_657
H26 C143 3.5000 no . 2_657
H26 C144 3.1306 no . 2_657
H26 C145 2.9686 no . 2_657
H26 C146 3.5160 no . 2_657
H26 H13A 2.5856 no . 2_657
H26 H145 3.0238 no . 2_657
H27 C99 3.5665 no . 1_656
H27 C100 2.9499 no . 1_656
H27 C101 3.3990 no . 1_656
H27 C135 3.2820 no . 2_657
H27 H10 3.2913 no . 2_657
H27 H13A 2.7049 no . 2_657
H27 H13B 3.0154 no . 2_657
H27 H90A 3.4098 no . 1_656
H27 H100 2.6882 no . 1_656
H27 H101 3.4688 no . 1_656
H28 C112 3.3188 no . 1_556
H28 H10 3.2370 no . 2_657
H28 H11A 3.3421 no . 1_556
H28 H11C 2.5178 no . 1_556
H28 H67B 3.4834 no . 2_657
H29 O23 2.5557 no . .
H29 C156 3.4872 no . .
H29 C157 3.3392 no . .
H29 H11C 3.4271 no . 1_556
H29 H15H 2.8339 no . .
H29 H15I 2.9735 no . .
H29 H67B 3.0326 no . 2_657
H30A C146 3.1879 no . 2_657
H30A C147 3.5568 no . 2_657
H30A H74 3.3876 no . 2_657
H30A H146 2.4495 no . 2_657
H30A H147 3.1918 no . 2_657
H30B H74 3.1552 no . 2_657
H30B H87 3.3554 no . 1_656
H30B H117 3.4420 no . 1_655
H30B H146 3.4196 no . 2_657
H33 C72 3.5979 no . 1_655
H33 H72 2.8463 no . 1_655
H36 H88 3.4067 no . 1_656
H36 H90B 3.4936 no . 1_656
H36 H146 3.5898 no . 2_657
H37A C130 2.9839 no . 1_655
H37A C131 2.9114 no . 1_655
H37A H71 3.5287 no . 1_655
H37A H130 2.4319 no . 1_655
H37A H131 2.2756 no . 1_655
H37A H148 3.4289 no . 1_655
H37B C164 3.4802 no . 1_655
H37B H15P 3.1721 no . .
H37B H16E 3.3282 no . 1_655
H37B H16F 3.3944 no . 1_655
H37B H16G 3.1429 no . 1_655
H37B H130 3.0885 no . 1_655
H37B H131 3.1967 no . 1_655
H37C O22 3.2777 no . .
H37C C153 3.5720 no . .
H37C H15O 3.5186 no . .
H37C H15P 3.0063 no . .
H38A C157 3.3073 no . .
H38A C158 3.5674 no . .
H38A H15H 2.5048 no . .
H38A H15K 3.2763 no . .
H38A H15L 3.5193 no . .
H38B C76 3.5731 no . 1_656
H38B C77 3.1005 no . 1_656
H38B C90 2.7993 no . 1_656
H38B H90A 2.6441 no . 1_656
H38B H90B 2.3538 no . 1_656
H40 C76 3.2654 no . 1_656
H40 C77 3.2892 no . 1_656
H40 C78 3.1880 no . 1_656
H40 C79 3.0882 no . 1_656
H40 C80 3.0583 no . 1_656
H40 C81 3.1178 no . 1_656
H40 H81 3.5906 no . 1_656
H40 H115 3.5805 no . 2_647
H41 O12 3.0121 no . 1_656
H41 O16 3.3522 no . 2_647
H41 C79 3.2396 no . 1_656
H41 C89 3.3836 no . 1_656
H41 H10B 3.3785 no . 2_647
H41 H11D 3.2625 no . 2_647
H41 H12 3.3462 no . 1_556
H41 H15C 3.3571 no . 1_656
H41 H89A 2.9108 no . 1_656
H42 C11 3.3561 no . 1_556
H42 C12 2.8510 no . 1_556
H42 C13 3.5468 no . 1_556
H42 C127 3.3118 no . 1_556
H42 H11 3.3805 no . 1_556
H42 H12 2.5087 no . 1_556
H42 H12C 2.7477 no . 1_556
H42 H12E 3.0222 no . 1_556
H42 H89A 3.1407 no . 1_656
H43 C127 2.5680 no . 1_556
H43 H12C 2.4726 no . 1_556
H43 H12D 2.3806 no . 1_556
H43 H12E 2.4202 no . 1_556
H43 H15F 3.4602 no . .
H44 O23 3.2373 no . .
H44 C156 3.5328 no . .
H44 C157 3.3101 no . .
H44 H15H 2.3524 no . .
H45A C72 3.0845 no . 1_655
H45A C73 3.4047 no . 1_655
H45A C116 3.4552 no . 2_647
H45A H72 2.3283 no . 1_655
H45A H73 2.9958 no . 1_655
H45A H82A 3.0208 no . 1_656
H45A H116 2.6002 no . 2_647
H45B C81 3.5834 no . 1_656
H45B C115 3.4538 no . 2_647
H45B C116 3.4296 no . 2_647
H45B H72 3.4066 no . 1_655
H45B H81 3.3061 no . 1_656
H45B H82A 2.8223 no . 1_656
H45B H115 2.9399 no . 2_647
H45B H116 2.8964 no . 2_647
H48 C86 3.3237 no . 2_646
H48 H15S 3.4240 no . .
H48 H86 2.6443 no . 2_646
H48 H97C 3.4775 no . 2_646
H48 H132 3.4440 no . 2_647
H51 H15K 3.1394 no . .
H51 H115 2.8622 no . 2_647
H52A C145 3.4391 no . 1_655
H52A C146 3.1043 no . 1_655
H52A C147 3.1147 no . 1_655
H52A C148 3.3959 no . 1_655
H52A C151 3.3815 no . .
H52A H15O 2.4647 no . .
H52A H97A 3.1130 no . 2_646
H52A H146 3.4012 no . 1_655
H52A H147 3.4505 no . 1_655
H52B O22 2.7743 no . .
H52B C97 3.4500 no . 2_646
H52B C151 3.1616 no . .
H52B C152 3.3945 no . .
H52B H15N 3.1799 no . .
H52B H15O 2.5724 no . .
H52B H15S 3.2354 no . .
H52B H97A 3.1414 no . 2_646
H52B H97C 2.8540 no . 2_646
H52C C86 3.1967 no . 2_646
H52C C87 3.1677 no . 2_646
H52C C97 3.3310 no . 2_646
H52C H15O 3.5585 no . .
H52C H86 3.0100 no . 2_646
H52C H87 2.9384 no . 2_646
H52C H97A 2.8054 no . 2_646
H52C H97C 3.0496 no . 2_646
H52C H146 3.5324 no . 1_655
H53A H15H 3.4969 no . .
H53A H15K 2.8136 no . .
H53B C133 3.4857 no . 2_647
H53B H11D 2.6608 no . 2_647
H53B H115 3.2175 no . 2_647
H53B H133 2.8535 no . 2_647
H55 O24 3.0177 no . .
H55 H15F 3.1063 no . .
H55 H15G 3.5027 no . .
H56 O3 3.4756 no . 2_647
H56 C17 3.5253 no . 2_647
H56 C142 3.2125 no . 1_556
H56 H14D 3.0360 no . 1_556
H56 H14E 2.7908 no . 1_556
H56 H14F 3.2891 no . 1_556
H56 H15A 3.4600 no . 2_647
H56 H15F 2.9577 no . .
H56 H15G 3.4388 no . .
H56 H22B 3.1684 no . 2_647
H57 O3 3.1772 no . 2_647
H57 C22 3.1900 no . 2_647
H57 C101 3.2778 no . 2_547
H57 C142 3.5856 no . 1_556
H57 H12E 3.4316 no . 1_556
H57 H14E 2.7796 no . 1_556
H57 H14F 3.5874 no . 1_556
H57 H15A 3.3659 no . 2_647
H57 H22B 2.9348 no . 2_647
H57 H22C 2.9845 no . 2_647
H57 H101 3.0917 no . 2_547
H57 H137 3.5508 no . 1_556
H58 C11 3.5782 no . 1_556
H58 C101 3.5367 no . 2_547
H58 C109 3.2352 no . 2_647
H58 C120 3.1559 no . 2_647
H58 H11 2.8154 no . 1_556
H58 H12A 2.8668 no . 2_647
H58 H12B 2.9221 no . 2_647
H58 H15A 3.4899 no . 2_647
H58 H101 2.8694 no . 2_547
H59 C109 3.3799 no . 2_647
H59 C110 2.8916 no . 2_647
H59 C111 3.4186 no . 2_647
H59 H11D 2.9948 no . 2_647
H59 H12B 3.3546 no . 2_647
H59 H110 2.7303 no . 2_647
H60A O2 3.4063 no . 2_647
H60A C14 3.0986 no . 2_647
H60A C86 3.5269 no . 2_646
H60A H14B 3.4446 no . 2_647
H60A H14C 2.2545 no . 2_647
H60A H85 3.0511 no . 2_646
H60A H86 2.7950 no . 2_646
H60A H132 3.4468 no . 2_647
H60A H133 3.3719 no . 2_647
H60B O2 2.9101 no . 2_647
H60B C14 3.2867 no . 2_647
H60B C133 3.2141 no . 2_647
H60B H14C 2.8106 no . 2_647
H60B H15B 2.7730 no . 2_647
H60B H21 2.9980 no . 2_647
H60B H133 2.4904 no . 2_647
H63 H15T 3.5344 no . .
H66 C21 3.5742 no . 2_647
H66 H15B 3.5351 no . 2_647
H66 H15J 3.1249 no . .
H66 H21 3.1866 no . 2_647
H66 H23B 3.1340 no . 2_647
H67A H11A 3.3314 no . 2_646
H67A H97C 3.2608 no . 2_646
H67B C28 3.5407 no . 2_647
H67B C29 3.2629 no . 2_647
H67B C112 3.3224 no . 2_646
H67B H11A 2.7049 no . 2_646
H67B H11B 3.5353 no . 2_646
H67B H11C 3.2421 no . 2_646
H67B H28 3.4834 no . 2_647
H67B H29 3.0326 no . 2_647
H67C O13 3.4345 no . 2_646
H67C C97 3.0127 no . 2_646
H67C C112 3.3821 no . 2_646
H67C H11A 2.7844 no . 2_646
H67C H11B 3.2160 no . 2_646
H67C H85 3.3965 no . 2_646
H67C H97B 3.1667 no . 2_646
H67C H97C 2.2322 no . 2_646
H67C H107 3.4833 no . 2_646
H68A O24 3.0355 no . .
H68A C155 3.5785 no . .
H68A H15G 2.8970 no . .
H68A H15J 3.3231 no . .
H68B O4 3.2089 no . 2_647
H68B C19 3.4334 no . 2_647
H68B C20 2.9500 no . 2_647
H68B C21 3.1450 no . 2_647
H68B H21 3.3704 no . 2_647
H68B H23B 3.0381 no . 2_647
H70 H15G 3.3738 no . .
H70 H148 3.3728 no . .
H71 C83 3.3643 no . 1_556
H71 C84 3.2762 no . 1_556
H71 C85 3.3528 no . 1_556
H71 C86 3.4304 no . 1_556
H71 C87 3.5272 no . 1_556
H71 C88 3.4994 no . 1_556
H71 H37A 3.5287 no . 1_455
H71 H148 3.1795 no . .
H72 C33 3.2243 no . 1_455
H72 C34 3.3405 no . 1_455
H72 C45 3.1141 no . 1_455
H72 C82 3.1520 no . 1_556
H72 C83 3.2529 no . 1_556
H72 C88 3.5604 no . 1_556
H72 H33 2.8463 no . 1_455
H72 H45A 2.3283 no . 1_455
H72 H45B 3.4066 no . 1_455
H72 H82A 2.4197 no . 1_556
H72 H82B 3.4739 no . 1_556
H73 C116 2.8775 no . 2_547
H73 C117 3.0103 no . 2_547
H73 H14D 3.1317 no . 1_556
H73 H45A 2.9958 no . 1_455
H73 H82A 3.5956 no . 1_556
H73 H116 2.2376 no . 2_547
H73 H117 2.5244 no . 2_547
H73 H147 3.5079 no . .
H74 C18 3.1697 no . 2_647
H74 C19 3.0763 no . 2_647
H74 C30 3.4140 no . 2_647
H74 H14D 3.3316 no . 1_556
H74 H18 3.3027 no . 2_647
H74 H30A 3.3876 no . 2_647
H74 H30B 3.1552 no . 2_647
H74 H117 3.0964 no . 2_547
H74 H147 3.3875 no . .
H75A H12F 2.7571 no . .
H75A H25 3.4542 no . 2_647
H75A H148 3.4956 no . .
H75B C125 3.4255 no . .
H75B H12F 3.0487 no . .
H75B H125 3.1029 no . .
H78 H16C 3.0229 no . .
H78 H16I 3.5532 no . .
H81 H15U 3.1432 no . .
H81 H40 3.5906 no . 1_454
H81 H45B 3.3061 no . 1_454
H82A C34 3.2077 no . 1_454
H82A C35 3.5748 no . 1_454
H82A C45 3.1757 no . 1_454
H82A C72 3.0403 no . 1_554
H82A H45A 3.0208 no . 1_454
H82A H45B 2.8223 no . 1_454
H82A H72 2.4197 no . 1_554
H82A H73 3.5956 no . 1_554
H82B C159 3.2012 no . .
H82B H15U 2.6250 no . .
H82B H15W 2.9269 no . .
H82B H72 3.4739 no . 1_554
H84 C155 3.0843 no . 1_554
H84 C159 3.5715 no . .
H84 H15E 2.3661 no . 1_554
H84 H15G 3.0150 no . 1_554
H84 H15U 3.4962 no . .
H84 H15V 3.5232 no . .
H84 H15W 3.1232 no . .
H85 O9 3.4926 no . 2_656
H85 O23 3.4934 no . 1_554
H85 C14 3.2454 no . 1_554
H85 H14A 3.3801 no . 1_554
H85 H14B 3.3813 no . 1_554
H85 H14C 2.5226 no . 1_554
H85 H15E 3.5900 no . 1_554
H85 H60A 3.0511 no . 2_656
H85 H67C 3.3965 no . 2_656
H86 C48 3.0394 no . 2_656
H86 C49 3.4897 no . 2_656
H86 C60 3.5377 no . 2_656
H86 C131 3.4633 no . 1_554
H86 C132 3.0150 no . 1_554
H86 H14B 3.3587 no . 1_554
H86 H14C 3.0704 no . 1_554
H86 H48 2.6443 no . 2_656
H86 H52C 3.0100 no . 2_656
H86 H60A 2.7950 no . 2_656
H86 H131 3.3401 no . 1_554
H86 H132 2.5040 no . 1_554
H87 O5 3.5888 no . 1_454
H87 H30B 3.3554 no . 1_454
H87 H52C 2.9384 no . 2_656
H87 H131 2.9124 no . 1_554
H87 H132 3.3609 no . 1_554
H88 C31 2.8662 no . 1_454
H88 C32 2.9586 no . 1_454
H88 C33 3.0982 no . 1_454
H88 C34 3.1667 no . 1_454
H88 C35 3.0876 no . 1_454
H88 C36 2.9198 no . 1_454
H88 H36 3.4067 no . 1_454
H89A C41 2.9531 no . 1_454
H89A C42 3.1224 no . 1_454
H89A H12 3.0401 no . 1_455
H89A H13 3.0566 no . 1_455
H89A H41 2.9108 no . 1_454
H89A H42 3.1407 no . 1_454
H89B O21 3.5213 no . 1_455
H89B C163 3.0858 no . .
H89B C164 3.4527 no . .
H89B H15M 3.0394 no . 1_455
H89B H16C 2.2452 no . .
H89B H16D 3.2437 no . .
H89B H16E 3.0397 no . .
H89C O21 3.3967 no . 1_455
H89C C12 3.4053 no . 1_455
H89C C13 3.4194 no . 1_455
H89C C105 3.3385 no . 2_546
H89C C151 3.1521 no . 1_455
H89C H10A 2.6637 no . 2_546
H89C H10B 3.0981 no . 2_546
H89C H12 2.7640 no . 1_455
H89C H13 2.7952 no . 1_455
H89C H15M 2.5033 no . 1_455
H89C H15N 3.0825 no . 1_455
H89C H16C 3.5162 no . .
H90A C27 3.5795 no . 1_454
H90A C38 3.5332 no . 1_454
H90A H27 3.4098 no . 1_454
H90A H38B 2.6441 no . 1_454
H90B C38 3.2740 no . 1_454
H90B H36 3.4936 no . 1_454
H90B H38B 2.3538 no . 1_454
H90B H145 2.9473 no . 2_556
H92 C145 3.4772 no . 2_556
H92 H15W 3.4328 no . .
H92 H145 2.6113 no . 2_556
H95 C139 3.3461 no . 2_556
H95 C140 3.1680 no . 2_556
H95 C150 3.4280 no . 2_556
H95 H14G 3.5528 no . 2_556
H95 H15C 2.8170 no . 2_556
H95 H16K 3.1142 no . .
H95 H140 2.9873 no . 2_556
H97A C52 3.1972 no . 2_656
H97A C145 3.1584 no . 2_556
H97A H15N 3.1677 no . 2_656
H97A H15O 3.2237 no . 2_656
H97A H52A 3.1130 no . 2_656
H97A H52B 3.1414 no . 2_656
H97A H52C 2.8054 no . 2_656
H97A H145 2.7961 no . 2_556
H97B H15W 3.2537 no . .
H97B H67C 3.1667 no . 2_656
H97C O9 3.4342 no . 2_656
H97C C52 3.3321 no . 2_656
H97C C67 3.0447 no . 2_656
H97C C151 3.5160 no . 2_656
H97C H15N 2.7817 no . 2_656
H97C H15O 3.3869 no . 2_656
H97C H48 3.4775 no . 2_656
H97C H52B 2.8540 no . 2_656
H97C H52C 3.0496 no . 2_656
H97C H67A 3.2608 no . 2_656
H97C H67C 2.2322 no . 2_656
H98A O20 3.5984 no . 2_556
H98A C136 2.9129 no . 2_556
H98A C137 3.0579 no . 2_556
H98A C138 3.1561 no . 2_556
H98A C139 3.1253 no . 2_556
H98A C140 2.9470 no . 2_556
H98A C141 2.8400 no . 2_556
H98A H140 3.4565 no . 2_556
H98B H16E 3.3457 no . .
H100 C135 2.9469 no . 2_556
H100 C136 2.8837 no . 2_556
H100 C137 2.9226 no . 2_556
H100 H10 3.5441 no . 2_556
H100 H13A 3.1879 no . 2_556
H100 H13B 2.3742 no . 2_556
H100 H27 2.6882 no . 1_454
H100 H137 2.8483 no . 2_556
H101 C58 3.5835 no . 2_557
H101 H10 2.8320 no . 2_556
H101 H11 3.4994 no . 2_556
H101 H12A 3.1500 no . 1_455
H101 H13B 3.5177 no . 2_556
H101 H27 3.4688 no . 1_454
H101 H57 3.0917 no . 2_557
H101 H58 2.8694 no . 2_557
H102 C120 3.2987 no . 1_455
H102 H7A 3.5796 no . 1_455
H102 H7B 2.8430 no . 1_455
H102 H12A 2.3865 no . 1_455
H102 H12B 3.5868 no . 1_455
H102 H22C 3.4752 no . 1_455
H102 H122 3.1440 no . 1_455
H103 O21 2.5813 no . 1_455
H103 C7 3.4840 no . 1_455
H103 C13 3.2164 no . 1_455
H103 H7A 2.9572 no . 1_455
H103 H7B 3.3279 no . 1_455
H103 H13 2.3632 no . 1_455
H103 H22C 2.9586 no . 1_455
H104 O21 3.2596 no . 1_455
H104 C164 3.4766 no . .
H104 H16C 2.9797 no . .
H104 H16E 2.5913 no . .
H104 H22C 3.1780 no . 1_455
H107 C11 3.3056 no . 2_656
H107 C12 3.4453 no . 2_656
H107 H11 3.0301 no . 2_656
H107 H12 3.2451 no . 2_656
H107 H16A 3.2973 no . .
H107 H67C 3.4833 no . 2_656
H110 C59 3.5031 no . 2_657
H110 H59 2.7303 no . 2_657
H115 C45 3.4362 no . 2_657
H115 C46 3.1949 no . 2_657
H115 C51 2.9581 no . 2_657
H115 H15D 3.4438 no . 2_556
H115 H40 3.5805 no . 2_657
H115 H45B 2.9399 no . 2_657
H115 H51 2.8622 no . 2_657
H115 H53B 3.2175 no . 2_657
H116 C45 3.0922 no . 2_657
H116 C46 3.4580 no . 2_657
H116 C73 3.1635 no . 2_557
H116 H45A 2.6002 no . 2_657
H116 H45B 2.8964 no . 2_657
H116 H73 2.2376 no . 2_557
H117 O19 3.5017 no . 2_556
H117 C73 3.2810 no . 2_557
H117 C74 3.5586 no . 2_557
H117 C142 3.4675 no . 2_556
H117 H14D 3.0961 no . 2_556
H117 H14E 3.3123 no . 2_556
H117 H18 2.9491 no . 1_455
H117 H22A 3.4823 no . 1_455
H117 H22B 2.8777 no . 1_455
H117 H30B 3.4420 no . 1_455
H117 H73 2.5244 no . 2_557
H117 H74 3.0964 no . 2_557
H118 C22 2.9714 no . 1_455
H118 H14E 3.4450 no . 2_556
H118 H16E 3.3490 no . .
H118 H22A 2.7261 no . 1_455
H118 H22B 2.5956 no . 1_455
H118 H22C 3.1132 no . 1_455
H119 C162 3.5951 no . .
H119 C164 3.0914 no . .
H119 H15D 3.4368 no . 2_556
H119 H16E 2.8642 no . .
H119 H16F 2.5317 no . .
H119 H16K 2.8038 no . .
H122 H7B 3.1674 no . .
H122 H15V 3.5278 no . .
H122 H16B 3.4572 no . .
H122 H102 3.1440 no . 1_655
H125 H16J 3.2567 no . .
H125 H75B 3.1029 no . .
H130 C37 3.1707 no . 1_455
H130 C164 3.5026 no . .
H130 H16F 2.8755 no . .
H130 H16G 3.2287 no . .
H130 H37A 2.4319 no . 1_455
H130 H37B 3.0885 no . 1_455
H131 O5 3.2912 no . 1_455
H131 C37 3.0098 no . 1_455
H131 C86 3.5790 no . 1_556
H131 C87 3.3272 no . 1_556
H131 H37A 2.2756 no . 1_455
H131 H37B 3.1967 no . 1_455
H131 H86 3.3401 no . 1_556
H131 H87 2.9124 no . 1_556
H132 C47 3.3974 no . 2_657
H132 C48 3.0683 no . 2_657
H132 C49 2.9882 no . 2_657
H132 C50 3.2459 no . 2_657
H132 C51 3.5579 no . 2_657
H132 C60 3.5922 no . 2_657
H132 C86 3.2916 no . 1_556
H132 H14B 3.5934 no . .
H132 H48 3.4440 no . 2_657
H132 H60A 3.4468 no . 2_657
H132 H86 2.5040 no . 1_556
H132 H87 3.3609 no . 1_556
H133 O2 3.2962 no . .
H133 O8 2.5453 no . 2_657
H133 C49 2.9950 no . 2_657
H133 C50 2.7636 no . 2_657
H133 C53 3.1230 no . 2_657
H133 C60 3.0910 no . 2_657
H133 H14B 3.3733 no . .
H133 H15B 2.9675 no . .
H133 H53B 2.8535 no . 2_657
H133 H60A 3.3719 no . 2_657
H133 H60B 2.4904 no . 2_657
H134 O2 3.2998 no . .
H134 C2 3.3740 no . .
H134 C3 2.8468 no . .
H134 C4 2.9256 no . .
H134 C5 3.4571 no . .
H134 C15 3.2212 no . .
H134 H14B 3.5866 no . .
H134 H15A 3.2567 no . .
H134 H15B 2.9468 no . .
H137 H15U 3.5394 no . .
H137 H16B 3.5668 no . .
H137 H57 3.5508 no . 1_554
H137 H100 2.8483 no . 2_546
H140 C94 3.2547 no . 2_546
H140 C95 3.1344 no . 2_546
H140 C105 3.3567 no . 2_546
H140 H10A 3.5194 no . 2_546
H140 H10B 2.7987 no . 2_546
H140 H16D 2.9696 no . .
H140 H16H 3.3644 no . .
H140 H95 2.9873 no . 2_546
H140 H98A 3.4565 no . 2_546
H145 C90 3.4227 no . 2_546
H145 C91 3.0500 no . 2_546
H145 C92 2.7136 no . 2_546
H145 C93 3.3415 no . 2_546
H145 H26 3.0238 no . 2_647
H145 H90B 2.9473 no . 2_546
H145 H92 2.6113 no . 2_546
H145 H97A 2.7961 no . 2_546
H146 C30 3.2888 no . 2_647
H146 H25 3.1081 no . 2_647
H146 H30A 2.4495 no . 2_647
H146 H30B 3.4196 no . 2_647
H146 H36 3.5898 no . 2_647
H146 H52A 3.4012 no . 1_455
H146 H52C 3.5324 no . 1_455
H147 C69 3.1286 no . .
H147 C70 3.2458 no . .
H147 C71 3.3050 no . .
H147 C72 3.1935 no . .
H147 C73 3.0356 no . .
H147 C74 2.9759 no . .
H147 H25 3.5311 no . 2_647
H147 H30A 3.1918 no . 2_647
H147 H52A 3.4505 no . 1_455
H147 H73 3.5079 no . .
H147 H74 3.3875 no . .
H148 C70 3.2895 no . .
H148 C71 3.1543 no . .
H148 H37A 3.4289 no . 1_455
H148 H70 3.3728 no . .
H148 H71 3.1795 no . .
H148 H75A 3.4956 no . .
H149 C163 3.5993 no . .
H149 C164 3.2223 no . .
H149 H16D 3.0732 no . .
H149 H16F 3.3039 no . .
H149 H16G 2.4845 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_User-defined_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1556930'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C75 H110 O10'
_chemical_formula_moiety         'C75 H110 O10'
_chemical_formula_weight         1171.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.619(3)
_cell_length_b                   16.686(3)
_cell_length_c                   16.858(3)
_cell_angle_alpha                95.191(7)
_cell_angle_beta                 117.822(9)
_cell_angle_gamma                114.325(8)
_cell_volume                     3528.0(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5039
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      25.05
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280.00
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  0.999

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            27258
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12259
_reflns_number_gt                2051
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1159
_refine_ls_wR_factor_ref         0.3888
_refine_ls_number_restraints     225
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12259
_refine_ls_number_parameters     776
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1575P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.6507(5) 0.7471(6) 0.5828(5) 0.115(3) Uani 1.0 2 d . . .
O2 O 0.6522(5) 0.4253(5) 0.4875(6) 0.102(3) Uani 1.0 2 d . . .
O3 O 1.1625(5) 0.8362(5) 0.7684(5) 0.096(2) Uani 1.0 2 d . . .
O4 O 0.8552(5) 0.4670(5) 0.5427(6) 0.110(3) Uani 1.0 2 d . . .
O5 O 1.2316(5) 0.9343(5) 0.6685(4) 0.097(3) Uani 1.0 2 d . . .
O6 O 1.0240(5) 0.6936(5) 0.3021(5) 0.099(3) Uani 1.0 2 d . . .
O7 O 1.0253(5) 1.0052(5) 0.3921(5) 0.084(2) Uani 1.0 2 d . . .
O8 O 0.6772(5) 0.6731(5) 0.1043(5) 0.111(3) Uani 1.0 2 d . . .
O9 O 0.5742(5) 0.8038(5) 0.4369(5) 0.091(2) Uani 1.0 2 d . . .
O10 O 0.5102(6) 0.6008(5) 0.1175(5) 0.112(3) Uani 1.0 2 d . . .
C1 C 0.6476(9) 0.6633(8) 0.5543(9) 0.096(3) Uani 1.0 2 d . . .
C2 C 0.7312(8) 0.6543(8) 0.6224(8) 0.100(3) Uani 1.0 2 d . . .
C3 C 0.7289(8) 0.5739(7) 0.5948(8) 0.088(3) Uani 1.0 2 d . . .
C4 C 0.6453(8) 0.5047(8) 0.5014(8) 0.085(3) Uani 1.0 2 d . . .
C5 C 0.5666(8) 0.5159(7) 0.4403(8) 0.087(3) Uani 1.0 2 d . . .
C6 C 0.5698(9) 0.5979(8) 0.4641(9) 0.089(3) Uani 1.0 2 d . . .
C7 C 0.8220(8) 0.5631(7) 0.6697(7) 0.100(4) Uani 1.0 2 d . . .
C8 C 0.9144(8) 0.6085(8) 0.6594(8) 0.081(3) Uani 1.0 2 d . . .
C9 C 0.9947(9) 0.7014(8) 0.7179(7) 0.094(4) Uani 1.0 2 d . . .
C10 C 1.0823(8) 0.7432(8) 0.7143(7) 0.090(4) Uani 1.0 2 d . . .
C11 C 1.0957(8) 0.6929(9) 0.6559(8) 0.098(4) Uani 1.0 2 d . . .
C12 C 1.0152(9) 0.6008(8) 0.5984(7) 0.088(3) Uani 1.0 2 d . . .
C13 C 0.9243(9) 0.5598(8) 0.6003(9) 0.103(4) Uani 1.0 2 d . . .
C14 C 1.1895(7) 0.7414(7) 0.6455(7) 0.094(3) Uani 1.0 2 d . . .
C15 C 1.1611(7) 0.7785(8) 0.5628(8) 0.0901(19) Uani 1.0 2 d . . .
C16 C 1.1804(7) 0.8670(8) 0.5784(8) 0.087(2) Uani 1.0 2 d . . .
C17 C 1.1491(7) 0.8984(7) 0.5015(8) 0.086(2) Uani 1.0 2 d . . .
C18 C 1.0979(7) 0.8406(8) 0.4104(8) 0.0831(19) Uani 1.0 2 d . . .
C19 C 1.0770(7) 0.7487(8) 0.3934(9) 0.085(2) Uani 1.0 2 d . . .
C20 C 1.1108(7) 0.7235(7) 0.4710(8) 0.089(2) Uani 1.0 2 d . . .
C21 C 1.0590(8) 0.8719(8) 0.3245(8) 0.101(4) Uani 1.0 2 d . . .
C22 C 0.9557(8) 0.8590(7) 0.2887(7) 0.083(4) Uani 1.0 2 d . . .
C23 C 0.9315(10) 0.9205(8) 0.3204(7) 0.078(3) Uani 1.0 2 d . . .
C24 C 0.8305(9) 0.9052(8) 0.2837(8) 0.083(3) Uani 1.0 2 d . . .
C25 C 0.7486(8) 0.8217(9) 0.2163(8) 0.090(4) Uani 1.0 2 d . . .
C26 C 0.7639(10) 0.7564(8) 0.1785(8) 0.092(4) Uani 1.0 2 d . . .
C27 C 0.8672(9) 0.7779(7) 0.2169(8) 0.087(4) Uani 1.0 2 d . . .
C28 C 0.6384(7) 0.8049(7) 0.1806(6) 0.085(3) Uani 1.0 2 d . . .
C29 C 0.5902(6) 0.7581(8) 0.2337(7) 0.073(3) Uani 1.0 2 d . . .
C30 C 0.6017(7) 0.8061(7) 0.3120(7) 0.088(4) Uani 1.0 2 d . . .
C31 C 0.5642(8) 0.7584(10) 0.3595(7) 0.085(4) Uani 1.0 2 d . . .
C32 C 0.5154(8) 0.6629(9) 0.3368(8) 0.083(4) Uani 1.0 2 d . . .
C33 C 0.4985(6) 0.6148(7) 0.2521(9) 0.106(4) Uani 1.0 2 d . . .
C34 C 0.5351(8) 0.6554(9) 0.1988(10) 0.098(4) Uani 1.0 2 d . . .
C35 C 0.4834(8) 0.6128(8) 0.3962(8) 0.102(4) Uani 1.0 2 d . . .
C36 C 0.5679(10) 0.3523(9) 0.3974(9) 0.123(5) Uani 1.0 2 d . . .
C37 C 0.5886(8) 0.2712(9) 0.3977(8) 0.117(4) Uani 1.0 2 d . . .
C38 C 0.5068(9) 0.1880(8) 0.3020(8) 0.117(4) Uani 1.0 2 d . . .
C39 C 0.5280(7) 0.1105(8) 0.3005(8) 0.113(4) Uani 1.0 2 d . . .
C40 C 0.4561(10) 0.0348(9) 0.2054(10) 0.151(4) Uani 1.0 2 d . . .
C41 C 0.4720(10) -0.0433(9) 0.1861(10) 0.154(4) Uani 1.0 2 d . . .
C42 C 0.3949(10) -0.1227(10) 0.0915(10) 0.172(4) Uani 1.0 2 d . . .
C43 C 0.4455(15) -0.107(2) 0.0420(13) 0.368(16) Uani 1.0 2 d . . .
C44 C 1.1469(8) 0.8867(8) 0.8300(7) 0.104(4) Uani 1.0 2 d . . .
C45 C 1.2425(9) 0.9798(8) 0.8842(8) 0.107(4) Uani 1.0 2 d . . .
C46 C 1.2335(10) 1.0530(10) 0.9383(9) 0.141(5) Uani 1.0 2 d . . .
C47 C 1.1929(10) 1.0188(10) 0.9955(10) 0.153(5) Uani 1.0 2 d . . .
C48 C 1.1923(11) 1.0925(10) 1.0595(9) 0.148(5) Uani 1.0 2 d . . .
C49 C 1.1464(10) 1.0540(9) 1.1186(10) 0.143(5) Uani 1.0 2 d . . .
C50 C 1.1439(13) 1.1203(11) 1.1749(11) 0.183(7) Uani 1.0 2 d . . .
C51 C 1.1022(10) 1.0785(9) 1.2309(9) 0.147(5) Uani 1.0 2 d . . .
C52 C 0.9986(9) 0.6032(8) 0.2821(8) 0.118(3) Uani 1.0 2 d . . .
C53 C 0.9135(9) 0.5528(8) 0.1737(8) 0.128(3) Uani 1.0 2 d . . .
C54 C 0.8760(9) 0.4468(8) 0.1324(9) 0.132(3) Uani 1.0 2 d . . .
C55 C 0.9442(9) 0.4363(8) 0.1068(9) 0.132(3) Uani 1.0 2 d . . .
C56 C 0.9050(9) 0.3367(8) 0.0564(9) 0.128(3) Uani 1.0 2 d . . .
C57 C 0.9691(9) 0.3246(8) 0.0194(8) 0.129(3) Uani 1.0 2 d . . .
C58 C 0.9280(9) 0.2237(8) -0.0303(9) 0.133(3) Uani 1.0 2 d . . .
C59 C 0.9734(10) 0.2132(10) -0.0832(10) 0.184(7) Uani 1.0 2 d . . .
C60 C 1.0164(7) 1.0783(7) 0.4251(7) 0.081(3) Uani 1.0 2 d . . .
C61 C 1.1211(7) 1.1613(7) 0.4908(7) 0.078(3) Uani 1.0 2 d . . .
C62 C 1.1201(7) 1.2461(7) 0.5310(7) 0.085(3) Uani 1.0 2 d . . .
C63 C 1.2221(7) 1.3303(7) 0.6108(7) 0.093(4) Uani 1.0 2 d . . .
C64 C 1.2097(8) 1.4069(7) 0.6432(8) 0.111(4) Uani 1.0 2 d . . .
C65 C 1.3120(8) 1.4892(7) 0.7299(8) 0.120(4) Uani 1.0 2 d . . .
C66 C 1.3062(8) 1.5718(8) 0.7645(8) 0.123(4) Uani 1.0 2 d . . .
C67 C 1.3991(11) 1.6485(9) 0.8528(10) 0.217(8) Uani 1.0 2 d . . .
C68 C 0.6145(7) 0.9041(8) 0.4604(8) 0.097(4) Uani 1.0 2 d . . .
C69 C 0.6238(8) 0.9456(7) 0.5501(8) 0.107(4) Uani 1.0 2 d . . .
C70 C 0.6493(7) 1.0460(8) 0.5626(7) 0.089(3) Uani 1.0 2 d . . .
C71 C 0.6681(8) 1.0958(8) 0.6523(8) 0.119(4) Uani 1.0 2 d . . .
C72 C 0.7000(8) 1.1961(8) 0.6642(8) 0.120(4) Uani 1.0 2 d . . .
C73 C 0.7211(8) 1.2571(8) 0.7502(8) 0.120(4) Uani 1.0 2 d . . .
C74 C 0.7495(9) 1.3538(8) 0.7551(9) 0.119(4) Uani 1.0 2 d . . .
C75 C 0.7681(9) 1.4136(10) 0.8405(9) 0.153(5) Uani 1.0 2 d . . .
H1 H 0.7082 0.7838 0.6356 0.1385 Uiso 1.0 2 calc R . .
H2 H 0.7857 0.7015 0.6838 0.1198 Uiso 1.0 2 calc R . .
H4 H 0.7928 0.4536 0.5220 0.1319 Uiso 1.0 2 calc R . .
H5A H 0.5089 0.4670 0.3807 0.1048 Uiso 1.0 2 calc R . .
H5 H 1.2234 0.9068 0.7058 0.1166 Uiso 1.0 2 calc R . .
H7A H 0.8442 0.5935 0.7353 0.1200 Uiso 1.0 2 calc R . .
H7B H 0.7977 0.4957 0.6587 0.1200 Uiso 1.0 2 calc R . .
H8 H 0.6265 0.6815 0.0725 0.1326 Uiso 1.0 2 calc R . .
H9 H 0.9883 0.7358 0.7605 0.1124 Uiso 1.0 2 calc R . .
H10 H 0.5383 0.6348 0.0934 0.1345 Uiso 1.0 2 calc R . .
H12 H 1.0219 0.5651 0.5571 0.1052 Uiso 1.0 2 calc R . .
H14A H 1.2509 0.7942 0.7058 0.1128 Uiso 1.0 2 calc R . .
H14B H 1.2104 0.6962 0.6341 0.1128 Uiso 1.0 2 calc R . .
H17 H 1.1639 0.9612 0.5129 0.1029 Uiso 1.0 2 calc R . .
H20 H 1.0983 0.6614 0.4606 0.1069 Uiso 1.0 2 calc R . .
H21A H 1.1103 0.9391 0.3433 0.1216 Uiso 1.0 2 calc R . .
H21B H 1.0565 0.8356 0.2727 0.1216 Uiso 1.0 2 calc R . .
H24 H 0.8198 0.9520 0.3055 0.1001 Uiso 1.0 2 calc R . .
H27 H 0.8775 0.7326 0.1914 0.1042 Uiso 1.0 2 calc R . .
H28A H 0.5903 0.7652 0.1119 0.1022 Uiso 1.0 2 calc R . .
H28B H 0.6420 0.8660 0.1857 0.1022 Uiso 1.0 2 calc R . .
H30 H 0.6358 0.8727 0.3330 0.1054 Uiso 1.0 2 calc R . .
H33 H 0.4581 0.5481 0.2296 0.1270 Uiso 1.0 2 calc R . .
H35A H 0.4708 0.6506 0.4327 0.1219 Uiso 1.0 2 calc R . .
H35B H 0.4168 0.5514 0.3539 0.1219 Uiso 1.0 2 calc R . .
H36A H 0.5671 0.3742 0.3445 0.1477 Uiso 1.0 2 calc R . .
H36B H 0.4987 0.3323 0.3891 0.1477 Uiso 1.0 2 calc R . .
H37A H 0.5867 0.2493 0.4498 0.1406 Uiso 1.0 2 calc R . .
H37B H 0.6605 0.2942 0.4113 0.1406 Uiso 1.0 2 calc R . .
H38A H 0.4352 0.1638 0.2895 0.1408 Uiso 1.0 2 calc R . .
H38B H 0.5070 0.2105 0.2497 0.1408 Uiso 1.0 2 calc R . .
H39A H 0.5202 0.0834 0.3482 0.1359 Uiso 1.0 2 calc R . .
H39B H 0.6023 0.1359 0.3198 0.1359 Uiso 1.0 2 calc R . .
H40A H 0.3833 0.0067 0.1911 0.1813 Uiso 1.0 2 calc R . .
H40B H 0.4571 0.0654 0.1579 0.1813 Uiso 1.0 2 calc R . .
H41A H 0.4759 -0.0713 0.2362 0.1845 Uiso 1.0 2 calc R . .
H41B H 0.5427 -0.0157 0.1959 0.1845 Uiso 1.0 2 calc R . .
H42A H 0.3787 -0.1838 0.1009 0.2059 Uiso 1.0 2 calc R . .
H42B H 0.3278 -0.1227 0.0554 0.2059 Uiso 1.0 2 calc R . .
H43A H 0.5148 -0.1013 0.0815 0.4420 Uiso 1.0 2 calc R . .
H43B H 0.4553 -0.0491 0.0284 0.4420 Uiso 1.0 2 calc R . .
H43C H 0.4015 -0.1600 -0.0184 0.4420 Uiso 1.0 2 calc R . .
H44A H 1.1373 0.8539 0.8738 0.1246 Uiso 1.0 2 calc R . .
H44B H 1.0835 0.8913 0.7911 0.1246 Uiso 1.0 2 calc R . .
H45A H 1.2604 1.0040 0.8397 0.1280 Uiso 1.0 2 calc R . .
H45B H 1.3019 0.9739 0.9315 0.1280 Uiso 1.0 2 calc R . .
H46A H 1.3045 1.1106 0.9806 0.1690 Uiso 1.0 2 calc R . .
H46B H 1.1860 1.0702 0.8910 0.1690 Uiso 1.0 2 calc R . .
H47A H 1.2361 0.9953 1.0375 0.1831 Uiso 1.0 2 calc R . .
H47B H 1.1193 0.9648 0.9520 0.1831 Uiso 1.0 2 calc R . .
H48A H 1.2660 1.1459 1.1042 0.1779 Uiso 1.0 2 calc R . .
H48B H 1.1502 1.1170 1.0178 0.1779 Uiso 1.0 2 calc R . .
H49A H 1.0733 0.9997 1.0741 0.1716 Uiso 1.0 2 calc R . .
H49B H 1.1896 1.0308 1.1615 0.1716 Uiso 1.0 2 calc R . .
H50A H 1.0983 1.1419 1.1325 0.2200 Uiso 1.0 2 calc R . .
H50B H 1.2165 1.1755 1.2190 0.2200 Uiso 1.0 2 calc R . .
H51A H 1.1347 1.0424 1.2595 0.1765 Uiso 1.0 2 calc R . .
H51B H 1.0250 1.0367 1.1887 0.1765 Uiso 1.0 2 calc R . .
H51C H 1.1195 1.1285 1.2818 0.1765 Uiso 1.0 2 calc R . .
H52A H 0.9705 0.5740 0.3189 0.1422 Uiso 1.0 2 calc R . .
H52B H 1.0621 0.5991 0.2989 0.1422 Uiso 1.0 2 calc R . .
H53A H 0.9418 0.5873 0.1393 0.1534 Uiso 1.0 2 calc R . .
H53B H 0.8507 0.5569 0.1596 0.1534 Uiso 1.0 2 calc R . .
H54A H 0.8761 0.4173 0.1809 0.1579 Uiso 1.0 2 calc R . .
H54B H 0.8024 0.4136 0.0750 0.1579 Uiso 1.0 2 calc R . .
H55A H 1.0157 0.4634 0.1658 0.1581 Uiso 1.0 2 calc R . .
H55B H 0.9512 0.4730 0.0650 0.1581 Uiso 1.0 2 calc R . .
H56A H 0.8305 0.3076 0.0015 0.1541 Uiso 1.0 2 calc R . .
H56B H 0.9054 0.3019 0.1010 0.1541 Uiso 1.0 2 calc R . .
H57A H 0.9683 0.3587 -0.0257 0.1547 Uiso 1.0 2 calc R . .
H57B H 1.0437 0.3535 0.0741 0.1547 Uiso 1.0 2 calc R . .
H58A H 0.9439 0.1932 0.0181 0.1597 Uiso 1.0 2 calc R . .
H58B H 0.8498 0.1908 -0.0750 0.1597 Uiso 1.0 2 calc R . .
H59A H 1.0509 0.2466 -0.0397 0.2207 Uiso 1.0 2 calc R . .
H59B H 0.9538 0.2393 -0.1342 0.2207 Uiso 1.0 2 calc R . .
H59C H 0.9461 0.1464 -0.1114 0.2207 Uiso 1.0 2 calc R . .
H60A H 0.9796 1.0595 0.4583 0.0971 Uiso 1.0 2 calc R . .
H60B H 0.9738 1.0925 0.3704 0.0971 Uiso 1.0 2 calc R . .
H61A H 1.1575 1.1785 0.4570 0.0939 Uiso 1.0 2 calc R . .
H61B H 1.1631 1.1458 0.5448 0.0939 Uiso 1.0 2 calc R . .
H62A H 1.0881 1.2668 0.4774 0.1023 Uiso 1.0 2 calc R . .
H62B H 1.0718 1.2245 0.5531 0.1023 Uiso 1.0 2 calc R . .
H63A H 1.2550 1.3113 0.6657 0.1117 Uiso 1.0 2 calc R . .
H63B H 1.2711 1.3541 0.5896 0.1117 Uiso 1.0 2 calc R . .
H64A H 1.3370 1.4659 0.7833 0.1442 Uiso 1.0 2 calc R . .
H64B H 1.3663 1.5116 0.7146 0.1442 Uiso 1.0 2 calc R . .
H65A H 1.1559 1.3818 0.6590 0.1330 Uiso 1.0 2 calc R . .
H65B H 1.1828 1.4298 0.5899 0.1330 Uiso 1.0 2 calc R . .
H66A H 1.2881 1.5984 0.7129 0.1480 Uiso 1.0 2 calc R . .
H66B H 1.2462 1.5477 0.7726 0.1480 Uiso 1.0 2 calc R . .
H67A H 1.4597 1.6743 0.8466 0.2605 Uiso 1.0 2 calc R . .
H67B H 1.4157 1.6249 0.9062 0.2605 Uiso 1.0 2 calc R . .
H67C H 1.3845 1.6978 0.8651 0.2605 Uiso 1.0 2 calc R . .
H68A H 0.5662 0.9151 0.4062 0.1170 Uiso 1.0 2 calc R . .
H68B H 0.6852 0.9360 0.4700 0.1170 Uiso 1.0 2 calc R . .
H69A H 0.6807 0.9443 0.6065 0.1289 Uiso 1.0 2 calc R . .
H69B H 0.5562 0.9079 0.5448 0.1289 Uiso 1.0 2 calc R . .
H70A H 0.7134 1.0811 0.5617 0.1073 Uiso 1.0 2 calc R . .
H70B H 0.5897 1.0457 0.5075 0.1073 Uiso 1.0 2 calc R . .
H71A H 0.7247 1.0931 0.7076 0.1424 Uiso 1.0 2 calc R . .
H71B H 0.6025 1.0638 0.6516 0.1424 Uiso 1.0 2 calc R . .
H72A H 0.7649 1.2260 0.6637 0.1435 Uiso 1.0 2 calc R . .
H72B H 0.6434 1.1968 0.6069 0.1435 Uiso 1.0 2 calc R . .
H73A H 0.6570 1.2276 0.7521 0.1436 Uiso 1.0 2 calc R . .
H73B H 0.7795 1.2589 0.8081 0.1436 Uiso 1.0 2 calc R . .
H74A H 0.6919 1.3521 0.6966 0.1433 Uiso 1.0 2 calc R . .
H74B H 0.8147 1.3840 0.7549 0.1433 Uiso 1.0 2 calc R . .
H75A H 0.8291 1.4206 0.8989 0.1837 Uiso 1.0 2 calc R . .
H75B H 0.7049 1.3837 0.8427 0.1837 Uiso 1.0 2 calc R . .
H75C H 0.7825 1.4755 0.8360 0.1837 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.409(18) yes . .
O2 C4 1.384(18) yes . .
O2 C36 1.424(12) yes . .
O3 C10 1.387(11) yes . .
O3 C44 1.458(18) yes . .
O4 C13 1.371(12) yes . .
O5 C16 1.410(13) yes . .
O6 C19 1.343(14) yes . .
O6 C52 1.348(15) yes . .
O7 C23 1.416(9) yes . .
O7 C60 1.385(16) yes . .
O8 C26 1.387(10) yes . .
O9 C31 1.349(17) yes . .
O9 C68 1.454(14) yes . .
O10 C34 1.346(18) yes . .
C1 C2 1.408(18) yes . .
C1 C6 1.370(14) yes . .
C2 C3 1.36(2) yes . .
C3 C4 1.431(12) yes . .
C3 C7 1.570(17) yes . .
C4 C5 1.336(17) yes . .
C5 C6 1.36(2) yes . .
C6 C35 1.497(18) yes . .
C7 C8 1.509(19) yes . .
C8 C9 1.395(13) yes . .
C8 C13 1.34(3) yes . .
C9 C10 1.37(2) yes . .
C10 C11 1.39(3) yes . .
C11 C12 1.385(13) yes . .
C11 C14 1.536(19) yes . .
C12 C13 1.39(2) yes . .
C14 C15 1.528(18) yes . .
C15 C16 1.346(18) yes . .
C15 C20 1.356(16) yes . .
C16 C17 1.395(18) yes . .
C17 C18 1.359(16) yes . .
C18 C19 1.393(18) yes . .
C18 C21 1.527(18) yes . .
C19 C20 1.347(19) yes . .
C21 C22 1.437(18) yes . .
C22 C23 1.39(3) yes . .
C22 C27 1.364(11) yes . .
C23 C24 1.38(2) yes . .
C24 C25 1.339(13) yes . .
C25 C26 1.38(3) yes . .
C25 C28 1.519(18) yes . .
C26 C27 1.38(2) yes . .
C28 C29 1.529(18) yes . .
C29 C30 1.368(18) yes . .
C29 C34 1.464(17) yes . .
C30 C31 1.354(19) yes . .
C31 C32 1.370(19) yes . .
C32 C33 1.41(2) yes . .
C32 C35 1.51(2) yes . .
C33 C34 1.39(3) yes . .
C36 C37 1.53(3) yes . .
C37 C38 1.540(14) yes . .
C38 C39 1.47(2) yes . .
C39 C40 1.482(15) yes . .
C40 C41 1.47(3) yes . .
C41 C42 1.501(17) yes . .
C42 C43 1.41(4) yes . .
C44 C45 1.459(12) yes . .
C45 C46 1.56(3) yes . .
C46 C47 1.45(3) yes . .
C47 C48 1.57(3) yes . .
C48 C49 1.55(3) yes . .
C49 C50 1.42(3) yes . .
C50 C51 1.48(3) yes . .
C52 C53 1.541(14) yes . .
C53 C54 1.571(18) yes . .
C54 C55 1.45(3) yes . .
C55 C56 1.499(18) yes . .
C56 C57 1.53(3) yes . .
C57 C58 1.505(18) yes . .
C58 C59 1.45(3) yes . .
C60 C61 1.453(10) yes . .
C61 C62 1.522(18) yes . .
C62 C63 1.491(10) yes . .
C63 C64 1.472(19) yes . .
C64 C65 1.518(11) yes . .
C65 C66 1.51(2) yes . .
C66 C67 1.456(13) yes . .
C68 C69 1.51(2) yes . .
C69 C70 1.516(17) yes . .
C70 C71 1.481(19) yes . .
C71 C72 1.493(18) yes . .
C72 C73 1.49(2) yes . .
C73 C74 1.466(19) yes . .
C74 C75 1.49(3) yes . .
O1 H1 0.840 no . .
O4 H4 0.840 no . .
O5 H5 0.840 no . .
O8 H8 0.840 no . .
O10 H10 0.840 no . .
C2 H2 0.950 no . .
C5 H5A 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C17 H17 0.950 no . .
C20 H20 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C24 H24 0.950 no . .
C27 H27 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C30 H30 0.950 no . .
C33 H33 0.950 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.990 no . .
C48 H48B 0.990 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C50 H50A 0.990 no . .
C50 H50B 0.990 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C54 H54A 0.990 no . .
C54 H54B 0.990 no . .
C55 H55A 0.990 no . .
C55 H55B 0.990 no . .
C56 H56A 0.990 no . .
C56 H56B 0.990 no . .
C57 H57A 0.990 no . .
C57 H57B 0.990 no . .
C58 H58A 0.990 no . .
C58 H58B 0.990 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .
C60 H60A 0.990 no . .
C60 H60B 0.990 no . .
C61 H61A 0.990 no . .
C61 H61B 0.990 no . .
C62 H62A 0.990 no . .
C62 H62B 0.990 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .
C64 H65A 0.990 no . .
C64 H65B 0.990 no . .
C65 H64A 0.990 no . .
C65 H64B 0.990 no . .
C66 H66A 0.990 no . .
C66 H66B 0.990 no . .
C67 H67A 0.980 no . .
C67 H67B 0.980 no . .
C67 H67C 0.980 no . .
C68 H68A 0.990 no . .
C68 H68B 0.990 no . .
C69 H69A 0.990 no . .
C69 H69B 0.990 no . .
C70 H70A 0.990 no . .
C70 H70B 0.990 no . .
C71 H71A 0.990 no . .
C71 H71B 0.990 no . .
C72 H72A 0.990 no . .
C72 H72B 0.990 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74A 0.990 no . .
C74 H74B 0.990 no . .
C75 H75A 0.980 no . .
C75 H75B 0.980 no . .
C75 H75C 0.980 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C4 O2 C36 114.6(10) yes . . .
C10 O3 C44 115.2(10) yes . . .
C19 O6 C52 119.5(10) yes . . .
C23 O7 C60 118.7(10) yes . . .
C31 O9 C68 117.6(10) yes . . .
O1 C1 C2 115.7(9) yes . . .
O1 C1 C6 120.8(12) yes . . .
C2 C1 C6 123.4(14) yes . . .
C1 C2 C3 115.9(9) yes . . .
C2 C3 C4 120.2(12) yes . . .
C2 C3 C7 116.5(8) yes . . .
C4 C3 C7 123.3(12) yes . . .
O2 C4 C3 112.4(11) yes . . .
O2 C4 C5 126.0(8) yes . . .
C3 C4 C5 121.5(13) yes . . .
C4 C5 C6 119.6(9) yes . . .
C1 C6 C5 119.2(12) yes . . .
C1 C6 C35 119.9(13) yes . . .
C5 C6 C35 120.6(9) yes . . .
C3 C7 C8 109.3(10) yes . . .
C7 C8 C9 118.7(13) yes . . .
C7 C8 C13 121.5(9) yes . . .
C9 C8 C13 119.6(13) yes . . .
C8 C9 C10 120.3(14) yes . . .
O3 C10 C9 122.6(13) yes . . .
O3 C10 C11 116.6(12) yes . . .
C9 C10 C11 120.8(10) yes . . .
C10 C11 C12 117.9(13) yes . . .
C10 C11 C14 120.9(10) yes . . .
C12 C11 C14 120.7(14) yes . . .
C11 C12 C13 120.8(14) yes . . .
O4 C13 C8 126.2(13) yes . . .
O4 C13 C12 113.2(14) yes . . .
C8 C13 C12 120.4(10) yes . . .
C11 C14 C15 111.4(10) yes . . .
C14 C15 C16 120.4(11) yes . . .
C14 C15 C20 122.2(11) yes . . .
C16 C15 C20 117.4(12) yes . . .
O5 C16 C15 125.5(12) yes . . .
O5 C16 C17 114.8(11) yes . . .
C15 C16 C17 119.7(11) yes . . .
C16 C17 C18 121.1(12) yes . . .
C17 C18 C19 119.7(12) yes . . .
C17 C18 C21 122.1(12) yes . . .
C19 C18 C21 118.1(11) yes . . .
O6 C19 C18 117.5(12) yes . . .
O6 C19 C20 126.3(12) yes . . .
C18 C19 C20 116.2(11) yes . . .
C15 C20 C19 126.0(12) yes . . .
C18 C21 C22 112.6(12) yes . . .
C21 C22 C23 127.5(8) yes . . .
C21 C22 C27 119.9(13) yes . . .
C23 C22 C27 112.6(12) yes . . .
O7 C23 C22 110.9(12) yes . . .
O7 C23 C24 123.5(13) yes . . .
C22 C23 C24 125.5(9) yes . . .
C23 C24 C25 117.4(15) yes . . .
C24 C25 C26 121.5(13) yes . . .
C24 C25 C28 116.4(14) yes . . .
C26 C25 C28 122.1(9) yes . . .
O8 C26 C25 119.9(12) yes . . .
O8 C26 C27 122.5(14) yes . . .
C25 C26 C27 117.5(9) yes . . .
C22 C27 C26 125.2(14) yes . . .
C25 C28 C29 115.1(10) yes . . .
C28 C29 C30 124.1(10) yes . . .
C28 C29 C34 115.0(12) yes . . .
C30 C29 C34 120.8(12) yes . . .
C29 C30 C31 119.7(11) yes . . .
O9 C31 C30 121.1(12) yes . . .
O9 C31 C32 113.6(12) yes . . .
C30 C31 C32 125.3(13) yes . . .
C31 C32 C33 113.7(12) yes . . .
C31 C32 C35 124.0(12) yes . . .
C33 C32 C35 122.4(11) yes . . .
C32 C33 C34 126.3(11) yes . . .
O10 C34 C29 125.7(14) yes . . .
O10 C34 C33 120.0(11) yes . . .
C29 C34 C33 114.0(13) yes . . .
C6 C35 C32 109.5(12) yes . . .
O2 C36 C37 106.3(10) yes . . .
C36 C37 C38 112.8(10) yes . . .
C37 C38 C39 113.2(10) yes . . .
C38 C39 C40 113.1(11) yes . . .
C39 C40 C41 121.4(12) yes . . .
C40 C41 C42 121.0(13) yes . . .
C41 C42 C43 105.6(13) yes . . .
O3 C44 C45 106.0(12) yes . . .
C44 C45 C46 114.8(13) yes . . .
C45 C46 C47 113.0(13) yes . . .
C46 C47 C48 115.5(13) yes . . .
C47 C48 C49 114.7(13) yes . . .
C48 C49 C50 114.5(14) yes . . .
C49 C50 C51 110.8(15) yes . . .
O6 C52 C53 106.7(11) yes . . .
C52 C53 C54 115.9(11) yes . . .
C53 C54 C55 111.8(11) yes . . .
C54 C55 C56 114.1(11) yes . . .
C55 C56 C57 115.1(11) yes . . .
C56 C57 C58 113.7(11) yes . . .
C57 C58 C59 113.3(12) yes . . .
O7 C60 C61 110.1(10) yes . . .
C60 C61 C62 114.2(10) yes . . .
C61 C62 C63 119.3(10) yes . . .
C62 C63 C64 113.7(10) yes . . .
C63 C64 C65 113.6(11) yes . . .
C64 C65 C66 116.4(11) yes . . .
C65 C66 C67 118.6(13) yes . . .
O9 C68 C69 111.5(11) yes . . .
C68 C69 C70 109.4(11) yes . . .
C69 C70 C71 113.9(11) yes . . .
C70 C71 C72 111.7(12) yes . . .
C71 C72 C73 119.2(12) yes . . .
C72 C73 C74 115.6(13) yes . . .
C73 C74 C75 115.0(13) yes . . .
C1 O1 H1 109.479 no . . .
C13 O4 H4 109.472 no . . .
C16 O5 H5 109.471 no . . .
C26 O8 H8 109.472 no . . .
C34 O10 H10 109.471 no . . .
C1 C2 H2 122.079 no . . .
C3 C2 H2 122.052 no . . .
C4 C5 H5A 120.212 no . . .
C6 C5 H5A 120.235 no . . .
C3 C7 H7A 109.825 no . . .
C3 C7 H7B 109.823 no . . .
C8 C7 H7A 109.815 no . . .
C8 C7 H7B 109.809 no . . .
H7A C7 H7B 108.263 no . . .
C8 C9 H9 119.833 no . . .
C10 C9 H9 119.819 no . . .
C11 C12 H12 119.613 no . . .
C13 C12 H12 119.622 no . . .
C11 C14 H14A 109.342 no . . .
C11 C14 H14B 109.341 no . . .
C15 C14 H14A 109.351 no . . .
C15 C14 H14B 109.341 no . . .
H14A C14 H14B 107.983 no . . .
C16 C17 H17 119.466 no . . .
C18 C17 H17 119.476 no . . .
C15 C20 H20 117.004 no . . .
C19 C20 H20 117.010 no . . .
C18 C21 H21A 109.090 no . . .
C18 C21 H21B 109.089 no . . .
C22 C21 H21A 109.084 no . . .
C22 C21 H21B 109.081 no . . .
H21A C21 H21B 107.823 no . . .
C23 C24 H24 121.289 no . . .
C25 C24 H24 121.302 no . . .
C22 C27 H27 117.383 no . . .
C26 C27 H27 117.376 no . . .
C25 C28 H28A 108.500 no . . .
C25 C28 H28B 108.498 no . . .
C29 C28 H28A 108.510 no . . .
C29 C28 H28B 108.506 no . . .
H28A C28 H28B 107.511 no . . .
C29 C30 H30 120.174 no . . .
C31 C30 H30 120.160 no . . .
C32 C33 H33 116.843 no . . .
C34 C33 H33 116.847 no . . .
C6 C35 H35A 109.777 no . . .
C6 C35 H35B 109.762 no . . .
C32 C35 H35A 109.777 no . . .
C32 C35 H35B 109.770 no . . .
H35A C35 H35B 108.240 no . . .
O2 C36 H36A 110.458 no . . .
O2 C36 H36B 110.465 no . . .
C37 C36 H36A 110.455 no . . .
C37 C36 H36B 110.467 no . . .
H36A C36 H36B 108.643 no . . .
C36 C37 H37A 109.038 no . . .
C36 C37 H37B 109.039 no . . .
C38 C37 H37A 109.034 no . . .
C38 C37 H37B 109.024 no . . .
H37A C37 H37B 107.806 no . . .
C37 C38 H38A 108.934 no . . .
C37 C38 H38B 108.941 no . . .
C39 C38 H38A 108.927 no . . .
C39 C38 H38B 108.926 no . . .
H38A C38 H38B 107.758 no . . .
C38 C39 H39A 108.952 no . . .
C38 C39 H39B 108.956 no . . .
C40 C39 H39A 108.966 no . . .
C40 C39 H39B 108.968 no . . .
H39A C39 H39B 107.766 no . . .
C39 C40 H40A 106.965 no . . .
C39 C40 H40B 106.963 no . . .
C41 C40 H40A 106.972 no . . .
C41 C40 H40B 106.980 no . . .
H40A C40 H40B 106.732 no . . .
C40 C41 H41A 107.080 no . . .
C40 C41 H41B 107.066 no . . .
C42 C41 H41A 107.077 no . . .
C42 C41 H41B 107.068 no . . .
H41A C41 H41B 106.779 no . . .
C41 C42 H42A 110.617 no . . .
C41 C42 H42B 110.627 no . . .
C43 C42 H42A 110.618 no . . .
C43 C42 H42B 110.627 no . . .
H42A C42 H42B 108.746 no . . .
C42 C43 H43A 109.474 no . . .
C42 C43 H43B 109.473 no . . .
C42 C43 H43C 109.480 no . . .
H43A C43 H43B 109.471 no . . .
H43A C43 H43C 109.456 no . . .
H43B C43 H43C 109.473 no . . .
O3 C44 H44A 110.526 no . . .
O3 C44 H44B 110.532 no . . .
C45 C44 H44A 110.530 no . . .
C45 C44 H44B 110.538 no . . .
H44A C44 H44B 108.686 no . . .
C44 C45 H45A 108.572 no . . .
C44 C45 H45B 108.581 no . . .
C46 C45 H45A 108.559 no . . .
C46 C45 H45B 108.569 no . . .
H45A C45 H45B 107.556 no . . .
C45 C46 H46A 108.982 no . . .
C45 C46 H46B 108.988 no . . .
C47 C46 H46A 108.981 no . . .
C47 C46 H46B 108.995 no . . .
H46A C46 H46B 107.788 no . . .
C46 C47 H47A 108.402 no . . .
C46 C47 H47B 108.396 no . . .
C48 C47 H47A 108.414 no . . .
C48 C47 H47B 108.412 no . . .
H47A C47 H47B 107.460 no . . .
C47 C48 H48A 108.584 no . . .
C47 C48 H48B 108.597 no . . .
C49 C48 H48A 108.592 no . . .
C49 C48 H48B 108.591 no . . .
H48A C48 H48B 107.565 no . . .
C48 C49 H49A 108.634 no . . .
C48 C49 H49B 108.639 no . . .
C50 C49 H49A 108.632 no . . .
C50 C49 H49B 108.625 no . . .
H49A C49 H49B 107.577 no . . .
C49 C50 H50A 109.465 no . . .
C49 C50 H50B 109.472 no . . .
C51 C50 H50A 109.493 no . . .
C51 C50 H50B 109.481 no . . .
H50A C50 H50B 108.060 no . . .
C50 C51 H51A 109.480 no . . .
C50 C51 H51B 109.473 no . . .
C50 C51 H51C 109.474 no . . .
H51A C51 H51B 109.474 no . . .
H51A C51 H51C 109.467 no . . .
H51B C51 H51C 109.459 no . . .
O6 C52 H52A 110.385 no . . .
O6 C52 H52B 110.369 no . . .
C53 C52 H52A 110.382 no . . .
C53 C52 H52B 110.379 no . . .
H52A C52 H52B 108.599 no . . .
C52 C53 H53A 108.316 no . . .
C52 C53 H53B 108.318 no . . .
C54 C53 H53A 108.307 no . . .
C54 C53 H53B 108.308 no . . .
H53A C53 H53B 107.417 no . . .
C53 C54 H54A 109.260 no . . .
C53 C54 H54B 109.268 no . . .
C55 C54 H54A 109.258 no . . .
C55 C54 H54B 109.257 no . . .
H54A C54 H54B 107.938 no . . .
C54 C55 H55A 108.722 no . . .
C54 C55 H55B 108.712 no . . .
C56 C55 H55A 108.727 no . . .
C56 C55 H55B 108.733 no . . .
H55A C55 H55B 107.632 no . . .
C55 C56 H56A 108.494 no . . .
C55 C56 H56B 108.497 no . . .
C57 C56 H56A 108.490 no . . .
C57 C56 H56B 108.493 no . . .
H56A C56 H56B 107.511 no . . .
C56 C57 H57A 108.834 no . . .
C56 C57 H57B 108.828 no . . .
C58 C57 H57A 108.816 no . . .
C58 C57 H57B 108.821 no . . .
H57A C57 H57B 107.685 no . . .
C57 C58 H58A 108.908 no . . .
C57 C58 H58B 108.921 no . . .
C59 C58 H58A 108.914 no . . .
C59 C58 H58B 108.918 no . . .
H58A C58 H58B 107.735 no . . .
C58 C59 H59A 109.476 no . . .
C58 C59 H59B 109.472 no . . .
C58 C59 H59C 109.475 no . . .
H59A C59 H59B 109.480 no . . .
H59A C59 H59C 109.459 no . . .
H59B C59 H59C 109.466 no . . .
O7 C60 H60A 109.628 no . . .
O7 C60 H60B 109.644 no . . .
C61 C60 H60A 109.639 no . . .
C61 C60 H60B 109.644 no . . .
H60A C60 H60B 108.153 no . . .
C60 C61 H61A 108.692 no . . .
C60 C61 H61B 108.697 no . . .
C62 C61 H61A 108.696 no . . .
C62 C61 H61B 108.702 no . . .
H61A C61 H61B 107.609 no . . .
C61 C62 H62A 107.491 no . . .
C61 C62 H62B 107.489 no . . .
C63 C62 H62A 107.495 no . . .
C63 C62 H62B 107.496 no . . .
H62A C62 H62B 107.001 no . . .
C62 C63 H63A 108.821 no . . .
C62 C63 H63B 108.820 no . . .
C64 C63 H63A 108.823 no . . .
C64 C63 H63B 108.824 no . . .
H63A C63 H63B 107.691 no . . .
C63 C64 H65A 108.863 no . . .
C63 C64 H65B 108.860 no . . .
C65 C64 H65A 108.855 no . . .
C65 C64 H65B 108.850 no . . .
H65A C64 H65B 107.698 no . . .
C64 C65 H64A 108.184 no . . .
C64 C65 H64B 108.186 no . . .
C66 C65 H64A 108.185 no . . .
C66 C65 H64B 108.185 no . . .
H64A C65 H64B 107.340 no . . .
C65 C66 H66A 107.657 no . . .
C65 C66 H66B 107.655 no . . .
C67 C66 H66A 107.658 no . . .
C67 C66 H66B 107.659 no . . .
H66A C66 H66B 107.066 no . . .
C66 C67 H67A 109.477 no . . .
C66 C67 H67B 109.469 no . . .
C66 C67 H67C 109.472 no . . .
H67A C67 H67B 109.471 no . . .
H67A C67 H67C 109.468 no . . .
H67B C67 H67C 109.470 no . . .
O9 C68 H68A 109.318 no . . .
O9 C68 H68B 109.316 no . . .
C69 C68 H68A 109.333 no . . .
C69 C68 H68B 109.320 no . . .
H68A C68 H68B 107.960 no . . .
C68 C69 H69A 109.818 no . . .
C68 C69 H69B 109.810 no . . .
C70 C69 H69A 109.800 no . . .
C70 C69 H69B 109.797 no . . .
H69A C69 H69B 108.247 no . . .
C69 C70 H70A 108.769 no . . .
C69 C70 H70B 108.775 no . . .
C71 C70 H70A 108.781 no . . .
C71 C70 H70B 108.781 no . . .
H70A C70 H70B 107.669 no . . .
C70 C71 H71A 109.284 no . . .
C70 C71 H71B 109.286 no . . .
C72 C71 H71A 109.285 no . . .
C72 C71 H71B 109.279 no . . .
H71A C71 H71B 107.945 no . . .
C71 C72 H72A 107.522 no . . .
C71 C72 H72B 107.522 no . . .
C73 C72 H72A 107.518 no . . .
C73 C72 H72B 107.507 no . . .
H72A C72 H72B 106.995 no . . .
C72 C73 H73A 108.388 no . . .
C72 C73 H73B 108.376 no . . .
C74 C73 H73A 108.391 no . . .
C74 C73 H73B 108.386 no . . .
H73A C73 H73B 107.446 no . . .
C73 C74 H74A 108.510 no . . .
C73 C74 H74B 108.512 no . . .
C75 C74 H74A 108.519 no . . .
C75 C74 H74B 108.518 no . . .
H74A C74 H74B 107.529 no . . .
C74 C75 H75A 109.472 no . . .
C74 C75 H75B 109.476 no . . .
C74 C75 H75C 109.475 no . . .
H75A C75 H75B 109.467 no . . .
H75A C75 H75C 109.468 no . . .
H75B C75 H75C 109.470 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C4 O2 C36 C37 -178.4(10) no . . . .
C36 O2 C4 C3 177.2(11) no . . . .
C36 O2 C4 C5 2.4(19) no . . . .
C10 O3 C44 C45 176.4(8) no . . . .
C44 O3 C10 C9 0.1(15) no . . . .
C44 O3 C10 C11 -179.1(9) no . . . .
C19 O6 C52 C53 164.3(10) no . . . .
C52 O6 C19 C18 -177.6(11) no . . . .
C52 O6 C19 C20 1.2(19) no . . . .
C23 O7 C60 C61 -174.3(9) no . . . .
C60 O7 C23 C22 173.6(9) no . . . .
C60 O7 C23 C24 -2.4(16) no . . . .
C31 O9 C68 C69 -178.6(8) no . . . .
C68 O9 C31 C30 7.4(15) no . . . .
C68 O9 C31 C32 -173.5(8) no . . . .
O1 C1 C2 C3 -179.4(11) no . . . .
O1 C1 C6 C5 -177.2(12) no . . . .
O1 C1 C6 C35 -3(3) no . . . .
C2 C1 C6 C5 6(3) no . . . .
C2 C1 C6 C35 179.7(13) no . . . .
C6 C1 C2 C3 -2(3) no . . . .
C1 C2 C3 C4 0(2) no . . . .
C1 C2 C3 C7 179.6(12) no . . . .
C2 C3 C4 O2 -176.6(12) no . . . .
C2 C3 C4 C5 -2(2) no . . . .
C2 C3 C7 C8 -87.0(15) no . . . .
C4 C3 C7 C8 92.6(13) no . . . .
C7 C3 C4 O2 3.9(19) no . . . .
C7 C3 C4 C5 178.9(12) no . . . .
O2 C4 C5 C6 179.3(12) no . . . .
C3 C4 C5 C6 5(2) no . . . .
C4 C5 C6 C1 -7(3) no . . . .
C4 C5 C6 C35 179.1(13) no . . . .
C1 C6 C35 C32 91.8(16) no . . . .
C5 C6 C35 C32 -94.3(14) no . . . .
C3 C7 C8 C9 94.2(11) no . . . .
C3 C7 C8 C13 -90.2(13) no . . . .
C7 C8 C9 C10 176.5(10) no . . . .
C7 C8 C13 O4 1(2) no . . . .
C7 C8 C13 C12 -174.2(10) no . . . .
C9 C8 C13 O4 176.2(11) no . . . .
C9 C8 C13 C12 1.4(19) no . . . .
C13 C8 C9 C10 0.8(19) no . . . .
C8 C9 C10 O3 177.7(11) no . . . .
C8 C9 C10 C11 -3.0(18) no . . . .
O3 C10 C11 C12 -177.7(10) no . . . .
O3 C10 C11 C14 -5.6(17) no . . . .
C9 C10 C11 C12 3.0(18) no . . . .
C9 C10 C11 C14 175.1(10) no . . . .
C10 C11 C12 C13 -0.8(18) no . . . .
C10 C11 C14 C15 -90.2(12) no . . . .
C12 C11 C14 C15 81.7(15) no . . . .
C14 C11 C12 C13 -173.0(10) no . . . .
C11 C12 C13 O4 -176.8(11) no . . . .
C11 C12 C13 C8 -1.3(19) no . . . .
C11 C14 C15 C16 91.8(11) no . . . .
C11 C14 C15 C20 -84.6(15) no . . . .
C14 C15 C16 O5 3.5(19) no . . . .
C14 C15 C16 C17 -176.8(10) no . . . .
C14 C15 C20 C19 175.5(10) no . . . .
C16 C15 C20 C19 -0.9(19) no . . . .
C20 C15 C16 O5 -180.0(11) no . . . .
C20 C15 C16 C17 -0.2(18) no . . . .
O5 C16 C17 C18 -179.3(9) no . . . .
C15 C16 C17 C18 1.0(18) no . . . .
C16 C17 C18 C19 -0.7(18) no . . . .
C16 C17 C18 C21 177.6(10) no . . . .
C17 C18 C19 O6 178.5(11) no . . . .
C17 C18 C19 C20 -0.4(18) no . . . .
C17 C18 C21 C22 -85.8(12) no . . . .
C19 C18 C21 C22 92.5(14) no . . . .
C21 C18 C19 O6 0.2(18) no . . . .
C21 C18 C19 C20 -178.7(11) no . . . .
O6 C19 C20 C15 -177.6(11) no . . . .
C18 C19 C20 C15 1.2(19) no . . . .
C18 C21 C22 C23 85.6(14) no . . . .
C18 C21 C22 C27 -92.5(13) no . . . .
C21 C22 C23 O7 4.1(18) no . . . .
C21 C22 C23 C24 -180.0(11) no . . . .
C21 C22 C27 C26 178.1(11) no . . . .
C23 C22 C27 C26 -0.3(18) no . . . .
C27 C22 C23 O7 -177.7(10) no . . . .
C27 C22 C23 C24 -1.7(18) no . . . .
O7 C23 C24 C25 -179.8(10) no . . . .
C22 C23 C24 C25 5(2) no . . . .
C23 C24 C25 C26 -6(2) no . . . .
C23 C24 C25 C28 177.2(11) no . . . .
C24 C25 C26 O8 -175.8(12) no . . . .
C24 C25 C26 C27 4(2) no . . . .
C24 C25 C28 C29 -91.9(14) no . . . .
C26 C25 C28 C29 91.0(14) no . . . .
C28 C25 C26 O8 1.1(19) no . . . .
C28 C25 C26 C27 -179.1(11) no . . . .
O8 C26 C27 C22 178.9(11) no . . . .
C25 C26 C27 C22 -1(2) no . . . .
C25 C28 C29 C30 90.8(14) no . . . .
C25 C28 C29 C34 -85.2(9) no . . . .
C28 C29 C30 C31 -174.0(9) no . . . .
C28 C29 C34 O10 -10.8(16) no . . . .
C28 C29 C34 C33 175.7(8) no . . . .
C30 C29 C34 O10 173.1(10) no . . . .
C30 C29 C34 C33 -0.4(15) no . . . .
C34 C29 C30 C31 1.8(16) no . . . .
C29 C30 C31 O9 -179.9(10) no . . . .
C29 C30 C31 C32 1.1(18) no . . . .
O9 C31 C32 C33 176.0(9) no . . . .
O9 C31 C32 C35 -4.8(17) no . . . .
C30 C31 C32 C33 -4.9(18) no . . . .
C30 C31 C32 C35 174.2(11) no . . . .
C31 C32 C33 C34 6.6(17) no . . . .
C31 C32 C35 C6 -94.1(15) no . . . .
C33 C32 C35 C6 85.0(11) no . . . .
C35 C32 C33 C34 -172.6(10) no . . . .
C32 C33 C34 O10 -177.9(11) no . . . .
C32 C33 C34 C29 -4.0(17) no . . . .
O2 C36 C37 C38 -176.8(11) no . . . .
C36 C37 C38 C39 178.2(12) no . . . .
C37 C38 C39 C40 -174.0(11) no . . . .
C38 C39 C40 C41 172.9(12) no . . . .
C39 C40 C41 C42 176.1(13) no . . . .
C40 C41 C42 C43 104.6(17) no . . . .
O3 C44 C45 C46 167.3(8) no . . . .
C44 C45 C46 C47 50.1(13) no . . . .
C45 C46 C47 C48 174.3(8) no . . . .
C46 C47 C48 C49 178.8(10) no . . . .
C47 C48 C49 C50 -178.7(9) no . . . .
C48 C49 C50 C51 -178.2(10) no . . . .
O6 C52 C53 C54 176.7(11) no . . . .
C52 C53 C54 C55 -86.3(15) no . . . .
C53 C54 C55 C56 -173.2(9) no . . . .
C54 C55 C56 C57 173.9(10) no . . . .
C55 C56 C57 C58 179.7(9) no . . . .
C56 C57 C58 C59 167.2(9) no . . . .
O7 C60 C61 C62 179.7(8) no . . . .
C60 C61 C62 C63 170.1(9) no . . . .
C61 C62 C63 C64 -179.7(9) no . . . .
C62 C63 C64 C65 175.0(9) no . . . .
C63 C64 C65 C66 177.6(10) no . . . .
C64 C65 C66 C67 174.1(11) no . . . .
O9 C68 C69 C70 -171.2(7) no . . . .
C68 C69 C70 C71 -175.7(8) no . . . .
C69 C70 C71 C72 176.2(8) no . . . .
C70 C71 C72 C73 179.4(9) no . . . .
C71 C72 C73 C74 -178.6(9) no . . . .
C72 C73 C74 C75 178.7(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O9 2.655(12) no . .
O1 C31 3.402(15) no . .
O1 C32 3.445(13) no . .
O1 C35 2.841(10) no . .
O1 C68 3.548(16) no . .
O1 C69 3.576(17) no . .
O2 O4 2.784(13) no . .
O2 C7 2.822(10) no . .
O2 C8 3.517(9) no . .
O2 C13 3.456(14) no . .
O3 O5 2.755(12) no . .
O3 C14 2.803(17) no . .
O3 C15 3.499(17) no . .
O3 C16 3.417(17) no . .
O4 C3 3.588(19) no . .
O4 C4 3.560(18) no . .
O4 C7 2.945(18) no . .
O4 C37 3.578(11) no . .
O5 C10 3.554(14) no . .
O5 C14 2.943(14) no . .
O5 C45 3.552(17) no . .
O6 C17 3.584(13) no . .
O6 C21 2.739(15) no . .
O6 C22 3.379(16) no . .
O6 C27 3.275(17) no . .
O7 C17 3.300(15) no . .
O7 C18 3.411(17) no . .
O7 C21 2.780(18) no . .
O7 C27 3.540(12) no . .
O8 O10 2.659(14) no . .
O8 C28 2.886(17) no . .
O8 C29 3.595(18) no . .
O8 C34 3.35(2) no . .
O9 C1 3.441(17) no . .
O9 C6 3.482(16) no . .
O9 C29 3.597(16) no . .
O9 C33 3.539(15) no . .
O9 C35 2.753(14) no . .
O10 C25 3.571(12) no . .
O10 C26 3.469(15) no . .
O10 C28 2.919(12) no . .
C1 C4 2.69(2) no . .
C1 C32 3.277(18) no . .
C2 C5 2.813(12) no . .
C2 C8 3.24(3) no . .
C2 C9 3.570(19) no . .
C3 C6 2.757(18) no . .
C3 C9 3.353(15) no . .
C3 C13 3.31(3) no . .
C4 C8 3.430(14) no . .
C5 C32 3.30(2) no . .
C5 C36 2.77(2) no . .
C6 C31 3.35(2) no . .
C6 C33 3.28(2) no . .
C8 C11 2.783(19) no . .
C9 C12 2.74(3) no . .
C9 C44 2.750(13) no . .
C10 C13 2.749(13) no . .
C10 C15 3.37(2) no . .
C11 C16 3.34(2) no . .
C11 C20 3.31(2) no . .
C12 C15 3.285(18) no . .
C12 C20 3.553(19) no . .
C15 C18 2.763(19) no . .
C16 C19 2.768(17) no . .
C17 C20 2.661(17) no . .
C17 C22 3.272(13) no . .
C18 C23 3.35(2) no . .
C18 C27 3.292(14) no . .
C18 C52 3.582(17) no . .
C19 C22 3.301(19) no . .
C19 C53 3.589(15) no . .
C20 C52 2.806(16) no . .
C22 C25 2.811(18) no . .
C23 C26 2.701(11) no . .
C24 C27 2.72(3) no . .
C24 C29 3.331(16) no . .
C24 C60 2.846(11) no . .
C25 C30 3.44(3) no . .
C25 C34 3.337(18) no . .
C26 C29 3.43(3) no . .
C29 C32 2.824(19) no . .
C30 C33 2.728(15) no . .
C30 C68 2.729(19) no . .
C31 C34 2.79(3) no . .
C40 C43 3.35(4) no . .
C44 C47 2.96(3) no . .
C52 C55 3.35(2) no . .
O1 C36 3.512(19) no . 2_666
O1 C50 3.516(14) no . 2_777
O1 C51 3.414(11) no . 2_777
O2 C35 3.534(19) no . 2_666
O4 C20 3.456(17) no . 2_766
O4 C52 3.502(16) no . 2_766
O5 C24 3.400(18) no . 2_776
O5 C60 3.562(14) no . 2_776
C4 C35 3.46(2) no . 2_666
C5 C5 3.55(3) no . 2_666
C5 C6 3.43(2) no . 2_666
C6 C5 3.43(2) no . 2_666
C18 C70 3.599(17) no . 2_776
C20 O4 3.456(17) no . 2_766
C24 O5 3.400(18) no . 2_776
C24 C45 3.587(19) no . 2_776
C25 C46 3.53(3) no . 2_776
C35 O2 3.534(19) no . 2_666
C35 C4 3.46(2) no . 2_666
C36 O1 3.512(19) no . 2_666
C45 C24 3.587(19) no . 2_776
C46 C25 3.53(3) no . 2_776
C50 O1 3.516(14) no . 2_777
C51 O1 3.414(11) no . 2_777
C52 O4 3.502(16) no . 2_766
C60 O5 3.562(14) no . 2_776
C70 C18 3.599(17) no . 2_776
O1 H2 2.5672 no . .
O1 H35A 2.4841 no . .
O1 H69A 3.0746 no . .
O1 H69B 3.5939 no . .
O2 H4 1.9475 no . .
O2 H5A 2.6439 no . .
O2 H7B 2.4666 no . .
O2 H37A 2.5691 no . .
O2 H37B 2.5221 no . .
O3 H5 1.9403 no . .
O3 H9 2.6095 no . .
O3 H14A 2.4342 no . .
O3 H45A 2.3962 no . .
O3 H45B 2.5942 no . .
O4 H7B 2.6299 no . .
O4 H12 2.4445 no . .
O4 H37B 2.8561 no . .
O5 H14A 2.5801 no . .
O5 H17 2.4948 no . .
O5 H45A 2.7491 no . .
O6 H20 2.5838 no . .
O6 H21B 2.3592 no . .
O6 H27 2.6684 no . .
O6 H53A 2.4839 no . .
O6 H53B 2.5309 no . .
O7 H17 2.6986 no . .
O7 H21A 2.4685 no . .
O7 H24 2.6830 no . .
O7 H61A 2.5163 no . .
O7 H61B 2.5201 no . .
O8 H10 2.0337 no . .
O8 H27 2.5842 no . .
O8 H28A 2.5348 no . .
O9 H1 3.1842 no . .
O9 H30 2.5499 no . .
O9 H35A 2.3928 no . .
O9 H69A 2.7293 no . .
O9 H69B 2.6042 no . .
O10 H8 2.3520 no . .
O10 H28A 2.5416 no . .
O10 H33 2.5088 no . .
C1 H5A 3.2174 no . .
C1 H35A 2.5822 no . .
C1 H35B 3.2364 no . .
C2 H1 2.3532 no . .
C2 H7A 2.6017 no . .
C2 H7B 3.2666 no . .
C2 H9 3.2995 no . .
C3 H4 3.0301 no . .
C3 H5A 3.2742 no . .
C3 H9 3.3893 no . .
C4 H2 3.2935 no . .
C4 H4 2.7992 no . .
C4 H7A 3.3780 no . .
C4 H7B 2.7529 no . .
C4 H36A 2.6166 no . .
C4 H36B 2.5943 no . .
C5 H33 3.3653 no . .
C5 H35A 3.2274 no . .
C5 H35B 2.5808 no . .
C5 H36A 2.7455 no . .
C5 H36B 2.6774 no . .
C6 H1 3.0924 no . .
C6 H2 3.3029 no . .
C6 H33 3.3235 no . .
C7 H2 2.6331 no . .
C7 H4 2.6630 no . .
C7 H9 2.6421 no . .
C8 H2 3.2549 no . .
C8 H4 2.5251 no . .
C8 H12 3.2250 no . .
C9 H2 3.2449 no . .
C9 H7A 2.5791 no . .
C9 H7B 3.2508 no . .
C9 H44A 2.6465 no . .
C9 H44B 2.7354 no . .
C10 H5 2.8423 no . .
C10 H12 3.2387 no . .
C10 H14A 2.6506 no . .
C10 H14B 3.2927 no . .
C10 H44A 2.6261 no . .
C10 H44B 2.6737 no . .
C11 H5 3.0824 no . .
C11 H9 3.2507 no . .
C11 H20 3.3112 no . .
C12 H4 2.9763 no . .
C12 H14A 3.3092 no . .
C12 H14B 2.6785 no . .
C12 H20 3.2560 no . .
C13 H7A 3.2381 no . .
C13 H7B 2.6104 no . .
C13 H9 3.2197 no . .
C14 H5 2.5774 no . .
C14 H12 2.6867 no . .
C14 H20 2.6400 no . .
C15 H5 2.5250 no . .
C15 H12 3.3152 no . .
C15 H17 3.2217 no . .
C16 H14A 2.5997 no . .
C16 H14B 3.2367 no . .
C16 H20 3.1558 no . .
C17 H5 3.0352 no . .
C17 H21A 2.6587 no . .
C17 H21B 3.2772 no . .
C18 H20 3.1813 no . .
C18 H27 3.3212 no . .
C19 H17 3.2378 no . .
C19 H21A 3.2534 no . .
C19 H21B 2.5802 no . .
C19 H27 3.3505 no . .
C19 H52A 2.4944 no . .
C19 H52B 2.6898 no . .
C20 H12 3.2792 no . .
C20 H14A 3.2816 no . .
C20 H14B 2.6660 no . .
C20 H52A 2.5898 no . .
C20 H52B 2.9523 no . .
C21 H17 2.6799 no . .
C21 H27 2.5489 no . .
C22 H17 3.3067 no . .
C22 H24 3.3156 no . .
C23 H17 3.4133 no . .
C23 H21A 2.6877 no . .
C23 H21B 3.2786 no . .
C23 H27 3.1614 no . .
C23 H60A 2.6806 no . .
C23 H60B 2.6061 no . .
C24 H28A 3.1761 no . .
C24 H28B 2.5018 no . .
C24 H30 3.5512 no . .
C24 H60A 2.8284 no . .
C24 H60B 2.7153 no . .
C25 H8 2.4375 no . .
C25 H10 3.0544 no . .
C25 H27 3.2146 no . .
C25 H30 3.5442 no . .
C26 H10 2.9023 no . .
C26 H24 3.2386 no . .
C26 H28A 2.6395 no . .
C26 H28B 3.2730 no . .
C27 H8 3.0693 no . .
C27 H21A 3.1731 no . .
C27 H21B 2.5074 no . .
C27 H53B 3.5898 no . .
C28 H8 2.4992 no . .
C28 H10 2.4616 no . .
C28 H24 2.5667 no . .
C28 H30 2.7404 no . .
C29 H8 3.3038 no . .
C29 H10 2.5147 no . .
C29 H24 3.3619 no . .
C29 H33 3.2517 no . .
C30 H24 3.4967 no . .
C30 H28A 3.2812 no . .
C30 H28B 2.6737 no . .
C30 H68A 2.7216 no . .
C30 H68B 2.5969 no . .
C31 H33 3.1811 no . .
C31 H35A 2.6571 no . .
C31 H35B 3.2703 no . .
C31 H68A 2.6436 no . .
C31 H68B 2.6258 no . .
C32 H5A 3.3862 no . .
C32 H30 3.2622 no . .
C33 H5A 3.4313 no . .
C33 H10 3.0570 no . .
C33 H35A 3.3225 no . .
C33 H35B 2.6883 no . .
C34 H8 3.1095 no . .
C34 H28A 2.5884 no . .
C34 H28B 3.3048 no . .
C34 H30 3.3242 no . .
C35 H5A 2.6449 no . .
C35 H33 2.6845 no . .
C36 H4 2.8390 no . .
C36 H5A 2.4681 no . .
C36 H38A 2.7520 no . .
C36 H38B 2.7261 no . .
C37 H4 2.9777 no . .
C37 H39A 2.7419 no . .
C37 H39B 2.6549 no . .
C38 H36A 2.7453 no . .
C38 H36B 2.7907 no . .
C38 H40A 2.6711 no . .
C38 H40B 2.5695 no . .
C39 H37A 2.7274 no . .
C39 H37B 2.7021 no . .
C39 H41A 2.7363 no . .
C39 H41B 2.7854 no . .
C40 H38A 2.6999 no . .
C40 H38B 2.6147 no . .
C40 H42A 3.3045 no . .
C40 H42B 2.6443 no . .
C40 H43B 3.1711 no . .
C41 H39A 2.8457 no . .
C41 H39B 2.7572 no . .
C41 H43A 2.4458 no . .
C41 H43B 2.5292 no . .
C41 H43C 3.1907 no . .
C42 H40A 2.7403 no . .
C42 H40B 2.7902 no . .
C43 H40B 3.2113 no . .
C43 H41A 3.0305 no . .
C43 H41B 2.2380 no . .
C44 H5 2.8933 no . .
C44 H9 2.4028 no . .
C44 H46A 3.3581 no . .
C44 H46B 2.8328 no . .
C44 H47A 3.0852 no . .
C44 H47B 2.6503 no . .
C45 H5 2.9600 no . .
C45 H47A 2.6289 no . .
C45 H47B 2.7135 no . .
C46 H44A 2.8507 no . .
C46 H44B 2.6690 no . .
C46 H48A 2.7630 no . .
C46 H48B 2.7474 no . .
C47 H44A 2.7838 no . .
C47 H44B 3.0565 no . .
C47 H45A 3.3287 no . .
C47 H45B 2.7943 no . .
C47 H49A 2.7965 no . .
C47 H49B 2.8149 no . .
C48 H46A 2.6966 no . .
C48 H46B 2.7784 no . .
C48 H50A 2.7024 no . .
C48 H50B 2.6769 no . .
C49 H47A 2.8130 no . .
C49 H47B 2.7965 no . .
C49 H51A 2.4894 no . .
C49 H51B 2.7123 no . .
C49 H51C 3.2111 no . .
C50 H48A 2.7114 no . .
C50 H48B 2.6941 no . .
C51 H49A 2.5717 no . .
C51 H49B 2.5452 no . .
C52 H20 2.4972 no . .
C52 H27 3.5160 no . .
C52 H54A 2.6963 no . .
C52 H54B 3.4206 no . .
C52 H55A 3.0980 no . .
C53 H27 3.3062 no . .
C53 H55A 2.7189 no . .
C53 H55B 2.6150 no . .
C54 H52A 2.8793 no . .
C54 H52B 2.8340 no . .
C54 H56A 2.6266 no . .
C54 H56B 2.7108 no . .
C55 H52B 3.1309 no . .
C55 H53A 2.5487 no . .
C55 H53B 3.2844 no . .
C55 H57A 2.7522 no . .
C55 H57B 2.7478 no . .
C56 H54A 2.7219 no . .
C56 H54B 2.6245 no . .
C56 H58A 2.8201 no . .
C56 H58B 2.6381 no . .
C57 H55A 2.7851 no . .
C57 H55B 2.6995 no . .
C57 H59A 2.6498 no . .
C57 H59B 2.6868 no . .
C57 H59C 3.3086 no . .
C58 H56A 2.7235 no . .
C58 H56B 2.7190 no . .
C59 H57A 2.5809 no . .
C59 H57B 2.7582 no . .
C60 H24 2.5680 no . .
C60 H62A 2.7428 no . .
C60 H62B 2.6073 no . .
C61 H63A 2.8042 no . .
C61 H63B 2.8077 no . .
C62 H60A 2.7016 no . .
C62 H60B 2.6976 no . .
C62 H65A 2.6352 no . .
C62 H65B 2.7062 no . .
C63 H61A 2.8761 no . .
C63 H61B 2.7491 no . .
C63 H64A 2.6994 no . .
C63 H64B 2.6660 no . .
C64 H62A 2.6490 no . .
C64 H62B 2.6451 no . .
C64 H66A 2.7841 no . .
C64 H66B 2.7025 no . .
C65 H63A 2.6493 no . .
C65 H63B 2.7213 no . .
C65 H67A 2.7538 no . .
C65 H67B 2.7777 no . .
C65 H67C 3.3630 no . .
C66 H65A 2.7857 no . .
C66 H65B 2.7532 no . .
C67 H64A 2.7111 no . .
C67 H64B 2.7877 no . .
C68 H30 2.3798 no . .
C68 H70A 2.6104 no . .
C68 H70B 2.6749 no . .
C69 H71A 2.6793 no . .
C69 H71B 2.7343 no . .
C70 H68A 2.5894 no . .
C70 H68B 2.7219 no . .
C70 H72A 2.6232 no . .
C70 H72B 2.6140 no . .
C71 H69A 2.6959 no . .
C71 H69B 2.7555 no . .
C71 H73A 2.7665 no . .
C71 H73B 2.7842 no . .
C72 H70A 2.6135 no . .
C72 H70B 2.6696 no . .
C72 H74A 2.6815 no . .
C72 H74B 2.6995 no . .
C73 H71A 2.7982 no . .
C73 H71B 2.7897 no . .
C73 H75A 2.7337 no . .
C73 H75B 2.6888 no . .
C73 H75C 3.3207 no . .
C74 H72A 2.6858 no . .
C74 H72B 2.6671 no . .
C75 H73A 2.6710 no . .
C75 H73B 2.6892 no . .
H1 H2 2.2114 no . .
H1 H35A 3.3181 no . .
H1 H69A 2.9414 no . .
H2 H7A 2.4267 no . .
H2 H7B 3.5196 no . .
H2 H9 2.7478 no . .
H4 H7B 2.3006 no . .
H4 H12 3.1891 no . .
H4 H36A 3.0800 no . .
H4 H37A 3.2511 no . .
H4 H37B 2.4171 no . .
H5A H33 2.9307 no . .
H5A H35A 3.4899 no . .
H5A H35B 2.4029 no . .
H5A H36A 2.3078 no . .
H5A H36B 2.2069 no . .
H5 H14A 2.1089 no . .
H5 H14B 3.4962 no . .
H5 H17 3.2638 no . .
H5 H44B 3.1992 no . .
H5 H45A 2.3069 no . .
H5 H45B 3.2892 no . .
H7A H9 2.3958 no . .
H7B H9 3.5013 no . .
H8 H10 1.5716 no . .
H8 H27 3.3323 no . .
H8 H28A 1.9107 no . .
H8 H28B 3.3185 no . .
H9 H44A 2.1321 no . .
H9 H44B 2.2618 no . .
H10 H28A 1.9119 no . .
H10 H28B 3.3485 no . .
H10 H33 3.3181 no . .
H12 H14A 3.5722 no . .
H12 H14B 2.5165 no . .
H12 H20 2.7512 no . .
H14A H20 3.5160 no . .
H14B H20 2.4666 no . .
H17 H21A 2.5023 no . .
H17 H21B 3.5507 no . .
H17 H61B 3.0859 no . .
H20 H52A 2.1039 no . .
H20 H52B 2.5119 no . .
H21A H27 3.4013 no . .
H21B H27 2.2885 no . .
H24 H28A 3.4152 no . .
H24 H28B 2.2976 no . .
H24 H30 3.0695 no . .
H24 H60A 2.4002 no . .
H24 H60B 2.2857 no . .
H27 H53A 3.2281 no . .
H27 H53B 2.7389 no . .
H28A H30 3.5680 no . .
H28B H30 2.5284 no . .
H30 H68A 2.2812 no . .
H30 H68B 2.0483 no . .
H33 H35A 3.5582 no . .
H33 H35B 2.4944 no . .
H36A H37A 2.8795 no . .
H36A H37B 2.4090 no . .
H36A H38A 3.0273 no . .
H36A H38B 2.5465 no . .
H36B H37A 2.3743 no . .
H36B H37B 2.8789 no . .
H36B H38A 2.6236 no . .
H36B H38B 3.0563 no . .
H37A H38A 2.3812 no . .
H37A H38B 2.8769 no . .
H37A H39A 2.5822 no . .
H37A H39B 2.9381 no . .
H37B H38A 2.8769 no . .
H37B H38B 2.4017 no . .
H37B H39A 3.0317 no . .
H37B H39B 2.4618 no . .
H38A H39A 2.2962 no . .
H38A H39B 2.8247 no . .
H38A H40A 2.5265 no . .
H38A H40B 2.8880 no . .
H38B H39A 2.8246 no . .
H38B H39B 2.3656 no . .
H38B H40A 2.9152 no . .
H38B H40B 2.3269 no . .
H39A H40A 2.2788 no . .
H39A H40B 2.8118 no . .
H39A H41A 2.6504 no . .
H39A H41B 3.1790 no . .
H39B H40A 2.8140 no . .
H39B H40B 2.3639 no . .
H39B H41A 2.9530 no . .
H39B H41B 2.6057 no . .
H40A H41A 2.3188 no . .
H40A H41B 2.7903 no . .
H40A H42A 3.3524 no . .
H40A H42B 2.4982 no . .
H40B H41A 2.7904 no . .
H40B H41B 2.2706 no . .
H40B H42B 2.7292 no . .
H40B H43B 2.7488 no . .
H41A H42A 2.1504 no . .
H41A H42B 2.6207 no . .
H41A H43A 3.0127 no . .
H41A H43B 3.4271 no . .
H41B H42A 2.5847 no . .
H41B H42B 2.7638 no . .
H41B H43A 2.0241 no . .
H41B H43B 2.3687 no . .
H41B H43C 3.1953 no . .
H42A H43A 2.3086 no . .
H42A H43B 2.7861 no . .
H42A H43C 2.2535 no . .
H42B H43A 2.7860 no . .
H42B H43B 2.2503 no . .
H42B H43C 2.3120 no . .
H44A H45A 2.8150 no . .
H44A H45B 2.2567 no . .
H44A H46B 3.3089 no . .
H44A H47A 2.6981 no . .
H44A H47B 2.3733 no . .
H44B H45A 2.4015 no . .
H44B H45B 2.8194 no . .
H44B H46A 3.5972 no . .
H44B H46B 2.6207 no . .
H44B H47A 3.4549 no . .
H44B H47B 2.5493 no . .
H45A H46A 2.4240 no . .
H45A H46B 2.3338 no . .
H45A H47A 3.5500 no . .
H45A H47B 3.5505 no . .
H45B H46A 2.3302 no . .
H45B H46B 2.8771 no . .
H45B H47A 2.5595 no . .
H45B H47B 3.1559 no . .
H46A H47A 2.3384 no . .
H46A H47B 2.8029 no . .
H46A H48A 2.5374 no . .
H46A H48B 2.9507 no . .
H46B H47A 2.8022 no . .
H46B H47B 2.2712 no . .
H46B H48A 3.1009 no . .
H46B H48B 2.6085 no . .
H47A H48A 2.4012 no . .
H47A H48B 2.8893 no . .
H47A H49A 3.0698 no . .
H47A H49B 2.6419 no . .
H47B H48A 2.8892 no . .
H47B H48B 2.4148 no . .
H47B H49A 2.6047 no . .
H47B H49B 3.0724 no . .
H48A H49A 2.8789 no . .
H48A H49B 2.3878 no . .
H48A H50A 3.0154 no . .
H48A H50B 2.5128 no . .
H48B H49A 2.4024 no . .
H48B H49B 2.8789 no . .
H48B H50A 2.5218 no . .
H48B H50B 2.9488 no . .
H49A H50A 2.2709 no . .
H49A H50B 2.7865 no . .
H49A H51A 2.7086 no . .
H49A H51B 2.5288 no . .
H49A H51C 3.4996 no . .
H49B H50A 2.7862 no . .
H49B H50B 2.2918 no . .
H49B H51A 2.2567 no . .
H49B H51B 3.0138 no . .
H49B H51C 3.3625 no . .
H50A H51A 2.8214 no . .
H50A H51B 2.2529 no . .
H50A H51C 2.4184 no . .
H50B H51A 2.4286 no . .
H50B H51B 2.8190 no . .
H50B H51C 2.2449 no . .
H52A H53A 2.8822 no . .
H52A H53B 2.3792 no . .
H52A H54A 2.6116 no . .
H52A H55A 3.5667 no . .
H52B H53A 2.4158 no . .
H52B H53B 2.8834 no . .
H52B H54A 2.8559 no . .
H52B H55A 2.6045 no . .
H52B H55B 3.4485 no . .
H53A H54A 2.8717 no . .
H53A H54B 2.5486 no . .
H53A H55A 2.7801 no . .
H53A H55B 2.2852 no . .
H53B H54A 2.5587 no . .
H53B H54B 2.2635 no . .
H53B H55B 3.3603 no . .
H54A H55A 2.2711 no . .
H54A H55B 2.8074 no . .
H54A H56A 2.9633 no . .
H54A H56B 2.5843 no . .
H54B H55A 2.8080 no . .
H54B H55B 2.3509 no . .
H54B H56A 2.3883 no . .
H54B H56B 2.9456 no . .
H55A H56A 2.8375 no . .
H55A H56B 2.3123 no . .
H55A H57A 3.0938 no . .
H55A H57B 2.6139 no . .
H55B H56A 2.3836 no . .
H55B H56B 2.8377 no . .
H55B H57A 2.5268 no . .
H55B H57B 2.9539 no . .
H56A H57A 2.3730 no . .
H56A H57B 2.8622 no . .
H56A H58A 3.1386 no . .
H56A H58B 2.4526 no . .
H56B H57A 2.8622 no . .
H56B H57B 2.3765 no . .
H56B H58A 2.6426 no . .
H56B H58B 2.8504 no . .
H57A H58A 2.8402 no . .
H57A H58B 2.4334 no . .
H57A H59A 2.7876 no . .
H57A H59B 2.4293 no . .
H57A H59C 3.5036 no . .
H57B H58A 2.2863 no . .
H57B H58B 2.8404 no . .
H57B H59A 2.5771 no . .
H57B H59B 3.1205 no . .
H58A H59A 2.3186 no . .
H58A H59B 2.8042 no . .
H58A H59C 2.2740 no . .
H58B H59A 2.8048 no . .
H58B H59B 2.2892 no . .
H58B H59C 2.3027 no . .
H60A H61A 2.8144 no . .
H60A H61B 2.3134 no . .
H60A H62A 3.0725 no . .
H60A H62B 2.4333 no . .
H60B H61A 2.3164 no . .
H60B H61B 2.8144 no . .
H60B H62A 2.5726 no . .
H60B H62B 2.8505 no . .
H61A H62A 2.3029 no . .
H61A H62B 2.8420 no . .
H61A H63A 3.1981 no . .
H61A H63B 2.7328 no . .
H61B H62A 2.8440 no . .
H61B H62B 2.4190 no . .
H61B H63A 2.5920 no . .
H61B H63B 2.9989 no . .
H62A H63A 2.8257 no . .
H62A H63B 2.3306 no . .
H62A H65A 2.8740 no . .
H62A H65B 2.4958 no . .
H62B H63A 2.3340 no . .
H62B H63B 2.8255 no . .
H62B H65A 2.4150 no . .
H62B H65B 2.9786 no . .
H63A H64A 2.4694 no . .
H63A H64B 2.8727 no . .
H63A H65A 2.3567 no . .
H63A H65B 2.8222 no . .
H63B H64A 3.0363 no . .
H63B H64B 2.5109 no . .
H63B H65A 2.8220 no . .
H63B H65B 2.2983 no . .
H64A H65A 2.3494 no . .
H64A H65B 2.8520 no . .
H64A H66A 2.8306 no . .
H64A H66B 2.3771 no . .
H64A H67A 2.9736 no . .
H64A H67B 2.5802 no . .
H64B H65A 2.8518 no . .
H64B H65B 2.3773 no . .
H64B H66A 2.3064 no . .
H64B H66B 2.8302 no . .
H64B H67A 2.6351 no . .
H64B H67B 3.1347 no . .
H65A H66A 3.1172 no . .
H65A H66B 2.5523 no . .
H65B H66A 2.6037 no . .
H65B H66B 2.9371 no . .
H66A H67A 2.3076 no . .
H66A H67B 2.7965 no . .
H66A H67C 2.2586 no . .
H66B H67A 2.7975 no . .
H66B H67B 2.2864 no . .
H66B H67C 2.2790 no . .
H68A H69A 2.8640 no . .
H68A H69B 2.4291 no . .
H68A H70A 2.7655 no . .
H68A H70B 2.4133 no . .
H68B H69A 2.3302 no . .
H68B H69B 2.8646 no . .
H68B H70A 2.4864 no . .
H68B H70B 3.0633 no . .
H69A H70A 2.3986 no . .
H69A H70B 2.8632 no . .
H69A H71A 2.4854 no . .
H69A H71B 3.0050 no . .
H69B H70A 2.8624 no . .
H69B H70B 2.3501 no . .
H69B H71A 3.0130 no . .
H69B H71B 2.6092 no . .
H70A H71A 2.3606 no . .
H70A H71B 2.8324 no . .
H70A H72A 2.3879 no . .
H70A H72B 2.8408 no . .
H70B H71A 2.8325 no . .
H70B H71B 2.3162 no . .
H70B H72A 2.9417 no . .
H70B H72B 2.4385 no . .
H71A H72A 2.3345 no . .
H71A H72B 2.8313 no . .
H71A H73A 3.0713 no . .
H71A H73B 2.6454 no . .
H71B H72A 2.8314 no . .
H71B H72B 2.3421 no . .
H71B H73A 2.6172 no . .
H71B H73B 3.0865 no . .
H72A H73A 2.8222 no . .
H72A H73B 2.3208 no . .
H72A H74A 2.9542 no . .
H72A H74B 2.5060 no . .
H72B H73A 2.3372 no . .
H72B H73B 2.8220 no . .
H72B H74A 2.4666 no . .
H72B H74B 2.9528 no . .
H73A H74A 2.3223 no . .
H73A H74B 2.8117 no . .
H73A H75A 3.0063 no . .
H73A H75B 2.4877 no . .
H73A H75C 3.5424 no . .
H73B H74A 2.8117 no . .
H73B H74B 2.3068 no . .
H73B H75A 2.5564 no . .
H73B H75B 2.9646 no . .
H73B H75C 3.5789 no . .
H74A H75A 2.8327 no . .
H74A H75B 2.3585 no . .
H74A H75C 2.3023 no . .
H74B H75A 2.3211 no . .
H74B H75B 2.8337 no . .
H74B H75C 2.3387 no . .
O1 H36B 2.5779 no . 2_666
O1 H38A 3.5938 no . 2_666
O1 H50B 2.7734 no . 2_777
O1 H51A 3.3560 no . 2_777
O1 H51C 2.9292 no . 2_777
O1 H61A 3.3222 no . 2_776
O2 H35A 2.8863 no . 2_666
O2 H35B 3.4127 no . 2_666
O2 H64B 3.5703 no . 2_776
O3 H56B 3.5387 no . 2_766
O3 H60B 3.1296 no . 2_776
O4 H12 3.3531 no . 2_766
O4 H14B 3.2468 no . 2_766
O4 H20 2.5634 no . 2_766
O4 H52A 3.1485 no . 2_766
O4 H52B 2.9303 no . 2_766
O4 H65B 2.9391 no . 2_776
O4 H66A 3.5873 no . 2_776
O5 H24 2.4610 no . 2_776
O5 H28B 3.0807 no . 2_776
O5 H30 3.0751 no . 2_776
O5 H39B 3.3499 no . 2_766
O5 H41B 2.8939 no . 2_766
O5 H60A 3.1996 no . 2_776
O5 H60B 2.9803 no . 2_776
O6 H59B 3.2571 no . 2_765
O6 H65A 3.1357 no . 2_776
O6 H72A 2.9216 no . 2_776
O7 H51A 3.4357 no . 1_554
O7 H51B 3.5142 no . 1_554
O7 H51C 3.3002 no . 1_554
O7 H60A 2.8537 no . 2_776
O8 H63A 3.4440 no . 2_776
O8 H64A 3.1282 no . 2_776
O9 H72B 3.3310 no . 2_676
O9 H73A 3.4350 no . 2_676
O9 H74A 3.4000 no . 2_676
O10 H63A 3.4261 no . 2_776
O10 H64A 3.0316 no . 2_776
O10 H67B 3.2986 no . 1_444
C1 H5A 3.3356 no . 2_666
C1 H36B 3.0209 no . 2_666
C1 H50B 3.4667 no . 2_777
C1 H51C 3.4474 no . 2_777
C1 H61A 3.3346 no . 2_776
C1 H63B 3.3249 no . 2_776
C2 H35B 3.4929 no . 2_666
C2 H50B 3.2230 no . 2_777
C2 H51C 3.1123 no . 2_777
C2 H61A 3.4255 no . 2_776
C2 H63B 3.5461 no . 2_776
C3 H35B 3.0159 no . 2_666
C3 H63B 3.4322 no . 2_776
C4 H35A 3.1728 no . 2_666
C4 H35B 3.1382 no . 2_666
C4 H63B 3.1290 no . 2_776
C4 H64B 3.5346 no . 2_776
C5 H63B 2.9808 no . 2_776
C5 H64B 3.3451 no . 2_776
C6 H5A 3.5033 no . 2_666
C6 H36B 3.4610 no . 2_666
C6 H63B 3.0125 no . 2_776
C7 H35B 3.4198 no . 2_666
C7 H55A 3.0632 no . 2_766
C7 H57B 3.5962 no . 2_766
C7 H74A 3.4943 no . 1_545
C7 H74B 3.4141 no . 1_545
C7 H75C 3.4784 no . 1_545
C8 H54A 3.5002 no . 2_766
C8 H55A 3.1713 no . 2_766
C8 H56B 3.3827 no . 2_766
C8 H62A 3.2405 no . 2_776
C9 H54A 3.4857 no . 2_766
C9 H55A 3.5119 no . 2_766
C9 H56B 2.7300 no . 2_766
C9 H62A 3.1148 no . 2_776
C10 H54A 3.4667 no . 2_766
C10 H56B 3.2033 no . 2_766
C10 H60B 3.4627 no . 2_776
C10 H62A 3.0756 no . 2_776
C11 H54A 3.4057 no . 2_766
C11 H62A 3.2222 no . 2_776
C12 H12 3.2695 no . 2_766
C12 H52A 3.3920 no . 2_766
C12 H54A 3.4038 no . 2_766
C12 H62A 3.3229 no . 2_776
C12 H65B 3.1196 no . 2_776
C13 H20 3.5534 no . 2_766
C13 H52A 3.3820 no . 2_766
C13 H52B 3.3043 no . 2_766
C13 H54A 3.4700 no . 2_766
C13 H62A 3.3244 no . 2_776
C13 H65B 2.9164 no . 2_776
C14 H37B 3.2910 no . 2_766
C14 H39B 2.9260 no . 2_766
C14 H66A 3.4117 no . 1_545
C15 H37B 3.5086 no . 2_766
C15 H39B 3.0028 no . 2_766
C15 H62A 3.5895 no . 2_776
C15 H62B 3.4003 no . 2_776
C16 H24 3.4485 no . 2_776
C16 H39B 3.2189 no . 2_766
C16 H60A 3.2004 no . 2_776
C16 H60B 3.3393 no . 2_776
C16 H62B 3.2024 no . 2_776
C16 H68B 3.5490 no . 2_776
C16 H70A 3.5277 no . 2_776
C17 H30 3.5595 no . 2_776
C17 H60A 2.8345 no . 2_776
C17 H62B 2.9719 no . 2_776
C17 H68B 2.7755 no . 2_776
C17 H70A 2.8571 no . 2_776
C18 H62B 2.9530 no . 2_776
C18 H68B 3.4271 no . 2_776
C18 H70A 2.6277 no . 2_776
C18 H72A 3.5342 no . 2_776
C19 H62B 3.1689 no . 2_776
C19 H65A 3.1653 no . 2_776
C19 H70A 3.1264 no . 2_776
C19 H72A 3.0874 no . 2_776
C20 H37B 3.5299 no . 2_766
C20 H62B 3.3481 no . 2_776
C20 H65A 3.3699 no . 2_776
C21 H51A 3.1278 no . 1_554
C21 H59B 3.4263 no . 2_765
C21 H59C 3.5350 no . 2_765
C21 H70A 3.0195 no . 2_776
C22 H46B 3.5205 no . 2_776
C22 H51A 3.5491 no . 1_554
C22 H51B 3.5865 no . 1_554
C22 H62B 3.2475 no . 2_776
C23 H46B 3.2245 no . 2_776
C23 H51B 3.5539 no . 1_554
C23 H60A 3.2293 no . 2_776
C23 H61B 3.3489 no . 2_776
C23 H62B 3.3659 no . 2_776
C24 H45A 2.9036 no . 2_776
C24 H46B 2.9120 no . 2_776
C24 H61B 3.0541 no . 2_776
C25 H45A 3.1769 no . 2_776
C25 H46A 3.4403 no . 2_776
C25 H46B 2.9193 no . 2_776
C25 H61B 3.4787 no . 2_776
C25 H63A 3.1124 no . 2_776
C26 H46B 3.1589 no . 2_776
C26 H63A 3.0482 no . 2_776
C27 H46B 3.4199 no . 2_776
C27 H62B 3.5282 no . 2_776
C27 H63A 3.4714 no . 2_776
C27 H65A 3.5421 no . 2_776
C28 H43A 3.0626 no . 1_565
C28 H45A 3.0705 no . 2_776
C28 H46A 3.5014 no . 2_776
C29 H61B 3.5407 no . 2_776
C29 H63A 3.0935 no . 2_776
C30 H41A 3.4192 no . 1_565
C30 H61B 3.1643 no . 2_776
C30 H63A 3.5776 no . 2_776
C31 H61B 3.5269 no . 2_776
C31 H73A 3.3824 no . 2_676
C31 H74A 3.4460 no . 2_676
C31 H75B 3.5794 no . 2_676
C32 H63B 3.3173 no . 2_776
C32 H74A 3.1146 no . 2_676
C32 H75B 3.1701 no . 2_676
C33 H63A 3.2338 no . 2_776
C33 H63B 3.2605 no . 2_776
C33 H64B 3.5707 no . 2_776
C33 H75B 3.0026 no . 2_676
C34 H63A 2.9039 no . 2_776
C34 H63B 3.5953 no . 2_776
C34 H64A 3.4301 no . 2_776
C34 H75B 3.4635 no . 2_676
C35 H36B 3.4921 no . 2_666
C35 H74A 2.9330 no . 2_676
C36 H35A 3.2155 no . 2_666
C36 H64B 3.2509 no . 2_776
C36 H66A 3.5603 no . 2_776
C37 H14B 3.4606 no . 2_766
C37 H69B 3.5271 no . 2_666
C38 H48A 3.5264 no . 1_444
C38 H69B 3.4951 no . 2_666
C39 H14A 3.4096 no . 2_766
C39 H69B 3.4708 no . 2_666
C39 H70B 3.5569 no . 1_545
C39 H71B 3.2674 no . 2_666
C40 H47A 3.1340 no . 1_444
C40 H71B 3.3262 no . 2_666
C41 H68A 3.5550 no . 1_545
C41 H71B 3.4820 no . 2_666
C41 H73A 3.5169 no . 2_666
C42 H45B 3.3487 no . 1_444
C42 H56A 3.1825 no . 2_655
C42 H73A 3.5319 no . 2_666
C43 H28B 3.2798 no . 1_545
C43 H43B 3.1248 no . 2_655
C43 H45B 3.1552 no . 1_444
C44 H51B 3.4844 no . 2_777
C44 H56B 3.3701 no . 2_766
C44 H60B 3.1649 no . 2_776
C45 H24 3.3369 no . 2_776
C45 H28B 3.2073 no . 2_776
C45 H42B 3.5121 no . 1_666
C45 H43A 3.4047 no . 2_766
C45 H43B 3.4998 no . 1_666
C46 H28B 3.5663 no . 2_776
C46 H51B 3.2889 no . 2_777
C47 H40A 3.4399 no . 1_666
C47 H51B 3.1355 no . 2_777
C47 H58A 3.2358 no . 2_766
C48 H49A 3.3790 no . 2_777
C49 H49A 3.2242 no . 2_777
C49 H59C 3.0119 no . 2_766
C50 H1 2.7049 no . 2_777
C50 H2 3.0226 no . 2_777
C50 H47B 3.3658 no . 2_777
C51 H1 2.5985 no . 2_777
C51 H2 3.1506 no . 2_777
C51 H21A 3.1355 no . 1_556
C51 H44B 3.1879 no . 2_777
C51 H47B 3.2244 no . 2_777
C51 H61A 3.5317 no . 1_556
C51 H69A 3.5711 no . 2_777
C52 H65A 3.2426 no . 2_776
C52 H66B 3.3743 no . 2_776
C52 H72A 3.3691 no . 2_776
C52 H74B 3.3680 no . 2_776
C53 H59B 3.5806 no . 2_765
C53 H66B 3.0872 no . 2_776
C54 H66B 3.1405 no . 2_776
C54 H75A 3.5838 no . 1_544
C55 H7A 3.5553 no . 2_766
C55 H74B 3.2562 no . 2_776
C55 H75A 3.0291 no . 1_544
C55 H75A 3.5882 no . 2_776
C56 H7A 3.5569 no . 2_766
C56 H9 3.3863 no . 2_766
C56 H42B 3.4451 no . 2_655
C56 H44A 3.4056 no . 2_766
C56 H73B 3.4920 no . 1_544
C56 H75A 3.0986 no . 1_544
C57 H7A 3.4780 no . 2_766
C57 H73B 3.1295 no . 1_544
C57 H75A 3.3689 no . 1_544
C57 H75C 3.4501 no . 2_776
C58 H44A 3.4558 no . 2_766
C58 H47A 3.4932 no . 2_766
C58 H47B 3.4554 no . 2_766
C58 H73B 3.0113 no . 1_544
C59 H21B 2.9715 no . 2_765
C59 H27 3.5993 no . 2_765
C59 H49A 3.3435 no . 2_766
C59 H49B 3.5011 no . 2_766
C59 H53A 3.4522 no . 2_765
C59 H71A 3.4393 no . 1_544
C59 H73B 3.3309 no . 1_544
C60 H17 3.4542 no . 2_776
C60 H44B 3.4179 no . 2_776
C60 H51C 3.5380 no . 1_554
C60 H60A 3.1573 no . 2_776
C61 H51C 3.5010 no . 1_554
C64 H52A 3.4659 no . 2_776
C65 H36A 3.1473 no . 2_776
C66 H14B 3.4572 no . 1_565
C66 H36A 3.3121 no . 2_776
C66 H53B 3.4714 no . 2_776
C67 H38B 3.3451 no . 2_776
C68 H17 3.2039 no . 2_776
C68 H41A 3.5629 no . 1_565
C68 H71B 3.5041 no . 2_676
C68 H72B 3.4149 no . 2_676
C69 H21A 3.3786 no . 2_776
C69 H39A 3.4547 no . 2_666
C69 H70B 3.2858 no . 2_676
C69 H72B 3.4014 no . 2_676
C70 H21A 3.4252 no . 2_776
C70 H39A 3.5118 no . 1_565
C70 H69B 3.4907 no . 2_676
C70 H70B 3.1312 no . 2_676
C70 H71B 3.5057 no . 2_676
C71 H39A 3.3167 no . 2_666
C71 H40A 3.5139 no . 2_666
C71 H68A 3.4599 no . 2_676
C71 H70B 3.3066 no . 2_676
C72 H68A 3.5156 no . 2_676
C72 H69B 3.5158 no . 2_676
C73 H41A 3.5846 no . 2_666
C73 H56A 3.5869 no . 1_566
C73 H57A 3.5550 no . 1_566
C73 H58B 3.3368 no . 1_566
C73 H59B 3.5848 no . 1_566
C74 H7B 3.0393 no . 1_565
C74 H35A 3.5137 no . 2_676
C74 H35B 3.5915 no . 2_676
C74 H52B 3.4662 no . 2_776
C74 H55A 3.3023 no . 2_776
C75 H35B 3.5992 no . 2_676
C75 H55A 3.3843 no . 2_776
C75 H55B 3.2633 no . 1_566
C75 H56A 3.3639 no . 1_566
C75 H57A 3.5878 no . 1_566
C75 H57B 3.4249 no . 2_776
H1 C50 2.7049 no . 2_777
H1 C51 2.5985 no . 2_777
H1 H36B 2.9626 no . 2_666
H1 H38A 3.5154 no . 2_666
H1 H49B 3.5336 no . 2_777
H1 H50A 3.3562 no . 2_777
H1 H50B 2.0426 no . 2_777
H1 H51A 2.6224 no . 2_777
H1 H51B 3.5496 no . 2_777
H1 H51C 2.1770 no . 2_777
H1 H61A 3.1760 no . 2_776
H2 C50 3.0226 no . 2_777
H2 C51 3.1506 no . 2_777
H2 H50A 2.9906 no . 2_777
H2 H50B 2.5307 no . 2_777
H2 H51C 2.4553 no . 2_777
H2 H61A 3.4541 no . 2_776
H4 H14B 3.4273 no . 2_766
H4 H20 3.0841 no . 2_766
H4 H52B 3.3369 no . 2_766
H4 H65B 2.8703 no . 2_776
H4 H66A 3.4202 no . 2_776
H5A C1 3.3356 no . 2_666
H5A C6 3.5033 no . 2_666
H5A H63B 3.4004 no . 2_776
H5A H64B 3.1002 no . 2_776
H5 H24 2.7289 no . 2_776
H5 H28B 3.2648 no . 2_776
H5 H39B 3.4492 no . 2_766
H5 H41B 2.9631 no . 2_766
H5 H60A 3.5332 no . 2_776
H5 H60B 2.9137 no . 2_776
H7A C55 3.5553 no . 2_766
H7A C56 3.5569 no . 2_766
H7A C57 3.4780 no . 2_766
H7A H35B 3.3964 no . 2_666
H7A H55A 2.7529 no . 2_766
H7A H56B 3.2254 no . 2_766
H7A H57B 2.6681 no . 2_766
H7A H74A 3.5550 no . 1_545
H7A H74B 3.3936 no . 1_545
H7A H75C 2.8940 no . 1_545
H7B C74 3.0393 no . 1_545
H7B H35A 3.4884 no . 2_666
H7B H35B 3.2125 no . 2_666
H7B H52B 3.1833 no . 2_766
H7B H55A 2.8570 no . 2_766
H7B H74A 2.6642 no . 1_545
H7B H74B 2.5968 no . 1_545
H7B H75C 3.1519 no . 1_545
H8 H46A 3.5207 no . 2_776
H8 H67A 3.4630 no . 1_444
H8 H67B 2.9418 no . 1_444
H9 C56 3.3863 no . 2_766
H9 H51C 3.3582 no . 2_777
H9 H56B 2.5098 no . 2_766
H9 H57B 3.4304 no . 2_766
H9 H58A 3.2825 no . 2_766
H9 H62A 3.5868 no . 2_776
H10 H63A 3.5883 no . 2_776
H10 H64A 3.3049 no . 2_776
H10 H67B 2.7870 no . 1_444
H12 O4 3.3531 no . 2_766
H12 C12 3.2695 no . 2_766
H12 H12 2.3649 no . 2_766
H12 H20 3.3741 no . 2_766
H12 H52A 3.2626 no . 2_766
H12 H65B 3.1816 no . 2_776
H14A C39 3.4096 no . 2_766
H14A H37B 3.4954 no . 2_766
H14A H39B 2.4952 no . 2_766
H14A H41B 3.3627 no . 2_766
H14A H66A 3.5676 no . 1_545
H14A H67C 3.5898 no . 1_545
H14B O4 3.2468 no . 2_766
H14B C37 3.4606 no . 2_766
H14B C66 3.4572 no . 1_545
H14B H4 3.4273 no . 2_766
H14B H37B 2.5468 no . 2_766
H14B H39B 2.8819 no . 2_766
H14B H66A 2.5719 no . 1_545
H14B H66B 3.5931 no . 1_545
H14B H67C 3.5964 no . 1_545
H17 C60 3.4542 no . 2_776
H17 C68 3.2039 no . 2_776
H17 H24 3.1058 no . 2_776
H17 H30 2.9222 no . 2_776
H17 H60A 2.5444 no . 2_776
H17 H60B 3.5704 no . 2_776
H17 H62B 3.3892 no . 2_776
H17 H68A 3.5200 no . 2_776
H17 H68B 2.2376 no . 2_776
H17 H70A 3.1072 no . 2_776
H20 O4 2.5634 no . 2_766
H20 C13 3.5534 no . 2_766
H20 H4 3.0841 no . 2_766
H20 H12 3.3741 no . 2_766
H20 H37B 3.2348 no . 2_766
H20 H65A 3.4219 no . 2_776
H21A C51 3.1355 no . 1_554
H21A C69 3.3786 no . 2_776
H21A C70 3.4252 no . 2_776
H21A H51A 2.3529 no . 1_554
H21A H51B 3.2683 no . 1_554
H21A H51C 3.3814 no . 1_554
H21A H59C 3.5587 no . 2_765
H21A H68B 2.9658 no . 2_776
H21A H69A 2.8207 no . 2_776
H21A H70A 2.7928 no . 2_776
H21A H71A 3.4451 no . 2_776
H21B C59 2.9715 no . 2_765
H21B H51A 3.2187 no . 1_554
H21B H59A 3.3105 no . 2_765
H21B H59B 2.4426 no . 2_765
H21B H59C 2.7442 no . 2_765
H21B H70A 3.0509 no . 2_776
H21B H71A 3.1594 no . 2_776
H21B H72A 3.2801 no . 2_776
H24 O5 2.4610 no . 2_776
H24 C16 3.4485 no . 2_776
H24 C45 3.3369 no . 2_776
H24 H5 2.7289 no . 2_776
H24 H17 3.1058 no . 2_776
H24 H44B 3.4383 no . 2_776
H24 H45A 2.5279 no . 2_776
H24 H46B 3.2519 no . 2_776
H24 H61B 3.0942 no . 2_776
H27 C59 3.5993 no . 2_765
H27 H59A 3.2763 no . 2_765
H27 H59B 3.2452 no . 2_765
H27 H65A 3.4100 no . 2_776
H28A H43A 2.9507 no . 1_565
H28A H45A 3.3657 no . 2_776
H28A H46A 3.1503 no . 2_776
H28A H67B 3.0767 no . 1_444
H28B O5 3.0807 no . 2_776
H28B C43 3.2798 no . 1_565
H28B C45 3.2073 no . 2_776
H28B C46 3.5663 no . 2_776
H28B H5 3.2648 no . 2_776
H28B H41B 3.0881 no . 1_565
H28B H42A 3.5830 no . 1_565
H28B H43A 2.3473 no . 1_565
H28B H45A 2.3318 no . 2_776
H28B H45B 3.5389 no . 2_776
H28B H46A 3.3218 no . 2_776
H28B H46B 3.4885 no . 2_776
H30 O5 3.0751 no . 2_776
H30 C17 3.5595 no . 2_776
H30 H17 2.9222 no . 2_776
H30 H41A 2.9789 no . 1_565
H30 H41B 3.3207 no . 1_565
H30 H61B 3.1702 no . 2_776
H33 H63B 3.5293 no . 2_776
H33 H64B 3.2238 no . 2_776
H33 H75B 3.1348 no . 2_676
H33 H75C 3.4438 no . 2_676
H35A O2 2.8863 no . 2_666
H35A C4 3.1728 no . 2_666
H35A C36 3.2155 no . 2_666
H35A C74 3.5137 no . 2_676
H35A H7B 3.4884 no . 2_666
H35A H36B 2.7689 no . 2_666
H35A H37A 3.1803 no . 2_666
H35A H74A 2.5387 no . 2_676
H35B O2 3.4127 no . 2_666
H35B C2 3.4929 no . 2_666
H35B C3 3.0159 no . 2_666
H35B C4 3.1382 no . 2_666
H35B C7 3.4198 no . 2_666
H35B C74 3.5915 no . 2_676
H35B C75 3.5992 no . 2_676
H35B H7A 3.3964 no . 2_666
H35B H7B 3.2125 no . 2_666
H35B H74A 2.7909 no . 2_676
H35B H75B 3.5275 no . 2_676
H35B H75C 3.1683 no . 2_676
H36A C65 3.1473 no . 2_776
H36A C66 3.3121 no . 2_776
H36A H64B 2.3412 no . 2_776
H36A H66A 2.8788 no . 2_776
H36A H67A 3.0198 no . 2_776
H36B O1 2.5779 no . 2_666
H36B C1 3.0209 no . 2_666
H36B C6 3.4610 no . 2_666
H36B C35 3.4921 no . 2_666
H36B H1 2.9626 no . 2_666
H36B H35A 2.7689 no . 2_666
H37A H35A 3.1803 no . 2_666
H37A H69B 2.7649 no . 2_666
H37A H72B 2.7282 no . 1_545
H37A H74A 3.5721 no . 1_545
H37B C14 3.2910 no . 2_766
H37B C15 3.5086 no . 2_766
H37B C20 3.5299 no . 2_766
H37B H14A 3.4954 no . 2_766
H37B H14B 2.5468 no . 2_766
H37B H20 3.2348 no . 2_766
H37B H66A 3.0682 no . 2_776
H38A O1 3.5938 no . 2_666
H38A H1 3.5154 no . 2_666
H38A H48A 2.9482 no . 1_444
H38A H49B 3.1131 no . 1_444
H38A H50B 3.3550 no . 1_444
H38A H69A 3.3013 no . 2_666
H38A H69B 3.1025 no . 2_666
H38B C67 3.3451 no . 2_776
H38B H48A 3.1648 no . 1_444
H38B H66A 3.2940 no . 2_776
H38B H67A 2.6769 no . 2_776
H38B H67C 3.2962 no . 2_776
H39A C69 3.4547 no . 2_666
H39A C70 3.5118 no . 1_545
H39A C71 3.3167 no . 2_666
H39A H68A 3.3164 no . 1_545
H39A H69B 2.6704 no . 2_666
H39A H70A 3.5493 no . 1_545
H39A H70B 2.6371 no . 1_545
H39A H71A 3.4897 no . 2_666
H39A H71B 2.4654 no . 2_666
H39B O5 3.3499 no . 2_766
H39B C14 2.9260 no . 2_766
H39B C15 3.0028 no . 2_766
H39B C16 3.2189 no . 2_766
H39B H5 3.4492 no . 2_766
H39B H14A 2.4952 no . 2_766
H39B H14B 2.8819 no . 2_766
H40A C47 3.4399 no . 1_444
H40A C71 3.5139 no . 2_666
H40A H47A 2.5171 no . 1_444
H40A H49B 3.2222 no . 1_444
H40A H58B 3.3080 no . 2_655
H40A H71A 3.1354 no . 2_666
H40A H71B 2.9475 no . 2_666
H40B H45B 3.1727 no . 1_444
H40B H46A 3.2931 no . 1_444
H40B H47A 2.8367 no . 1_444
H41A C30 3.4192 no . 1_545
H41A C68 3.5629 no . 1_545
H41A C73 3.5846 no . 2_666
H41A H30 2.9789 no . 1_545
H41A H68A 2.6270 no . 1_545
H41A H71B 2.7726 no . 2_666
H41A H73A 2.7340 no . 2_666
H41B O5 2.8939 no . 2_766
H41B H5 2.9631 no . 2_766
H41B H14A 3.3627 no . 2_766
H41B H28B 3.0881 no . 1_545
H41B H30 3.3207 no . 1_545
H41B H45A 3.5261 no . 2_766
H42A H28B 3.5830 no . 1_545
H42A H54B 3.5581 no . 2_655
H42A H56A 2.6772 no . 2_655
H42A H58B 3.5637 no . 2_655
H42A H73A 2.8927 no . 2_666
H42A H73B 3.4967 no . 2_666
H42A H75B 3.4567 no . 2_666
H42B C45 3.5121 no . 1_444
H42B C56 3.4451 no . 2_655
H42B H44A 3.0439 no . 1_444
H42B H45B 2.7371 no . 1_444
H42B H47A 2.9045 no . 1_444
H42B H56A 2.7903 no . 2_655
H42B H56B 3.2250 no . 2_655
H42B H58B 2.8862 no . 2_655
H43A C28 3.0626 no . 1_545
H43A C45 3.4047 no . 2_766
H43A H28A 2.9507 no . 1_545
H43A H28B 2.3473 no . 1_545
H43A H43B 3.2635 no . 2_655
H43A H45A 2.8882 no . 2_766
H43A H45B 3.0352 no . 2_766
H43B C43 3.1248 no . 2_655
H43B C45 3.4998 no . 1_444
H43B H43A 3.2635 no . 2_655
H43B H43B 2.3267 no . 2_655
H43B H43C 3.3924 no . 2_655
H43B H45B 2.5199 no . 1_444
H43B H45B 3.3815 no . 2_766
H43C H43B 3.3924 no . 2_655
H43C H45B 3.2456 no . 1_444
H43C H67C 2.7664 no . 1_434
H44A C56 3.4056 no . 2_766
H44A C58 3.4558 no . 2_766
H44A H42B 3.0439 no . 1_666
H44A H56B 2.5301 no . 2_766
H44A H58A 2.7272 no . 2_766
H44A H58B 3.4667 no . 2_766
H44B C51 3.1879 no . 2_777
H44B C60 3.4179 no . 2_776
H44B H24 3.4383 no . 2_776
H44B H51B 2.6627 no . 2_777
H44B H51C 2.8514 no . 2_777
H44B H60B 2.5126 no . 2_776
H45A C24 2.9036 no . 2_776
H45A C25 3.1769 no . 2_776
H45A C28 3.0705 no . 2_776
H45A H24 2.5279 no . 2_776
H45A H28A 3.3657 no . 2_776
H45A H28B 2.3318 no . 2_776
H45A H41B 3.5261 no . 2_766
H45A H43A 2.8882 no . 2_766
H45A H60B 3.3491 no . 2_776
H45B C42 3.3487 no . 1_666
H45B C43 3.1552 no . 1_666
H45B H28B 3.5389 no . 2_776
H45B H40B 3.1727 no . 1_666
H45B H42B 2.7371 no . 1_666
H45B H43A 3.0352 no . 2_766
H45B H43B 2.5199 no . 1_666
H45B H43B 3.3815 no . 2_766
H45B H43C 3.2456 no . 1_666
H46A C25 3.4403 no . 2_776
H46A C28 3.5014 no . 2_776
H46A H8 3.5207 no . 2_776
H46A H28A 3.1503 no . 2_776
H46A H28B 3.3218 no . 2_776
H46A H40B 3.2931 no . 1_666
H46A H67A 3.5486 no . 2_887
H46B C22 3.5205 no . 2_776
H46B C23 3.2245 no . 2_776
H46B C24 2.9120 no . 2_776
H46B C25 2.9193 no . 2_776
H46B C26 3.1589 no . 2_776
H46B C27 3.4199 no . 2_776
H46B H24 3.2519 no . 2_776
H46B H28B 3.4885 no . 2_776
H46B H51B 2.7019 no . 2_777
H47A C40 3.1340 no . 1_666
H47A C58 3.4932 no . 2_766
H47A H40A 2.5171 no . 1_666
H47A H40B 2.8367 no . 1_666
H47A H42B 2.9045 no . 1_666
H47A H58A 2.9688 no . 2_766
H47A H58B 3.1025 no . 2_766
H47B C50 3.3658 no . 2_777
H47B C51 3.2244 no . 2_777
H47B C58 3.4554 no . 2_766
H47B H49A 3.3299 no . 2_777
H47B H50A 2.7768 no . 2_777
H47B H51B 2.4504 no . 2_777
H47B H51C 3.5926 no . 2_777
H47B H58A 2.6001 no . 2_766
H47B H58B 3.5198 no . 2_766
H48A C38 3.5264 no . 1_666
H48A H38A 2.9482 no . 1_666
H48A H38B 3.1648 no . 1_666
H48B H49A 2.8474 no . 2_777
H48B H51B 3.1534 no . 2_777
H48B H59A 3.1885 no . 1_566
H48B H59C 3.3392 no . 1_566
H49A C48 3.3790 no . 2_777
H49A C49 3.2242 no . 2_777
H49A C59 3.3435 no . 2_766
H49A H47B 3.3299 no . 2_777
H49A H48B 2.8474 no . 2_777
H49A H49A 2.5530 no . 2_777
H49A H50A 3.0880 no . 2_777
H49A H58A 3.2828 no . 2_766
H49A H59A 3.5987 no . 2_766
H49A H59C 2.5017 no . 2_766
H49B C59 3.5011 no . 2_766
H49B H1 3.5336 no . 2_777
H49B H38A 3.1131 no . 1_666
H49B H40A 3.2222 no . 1_666
H49B H58A 3.5929 no . 2_766
H49B H58B 3.5174 no . 2_766
H49B H59C 2.6112 no . 2_766
H49B H69A 3.3491 no . 2_777
H49B H71A 3.3901 no . 2_777
H50A H1 3.3562 no . 2_777
H50A H2 2.9906 no . 2_777
H50A H47B 2.7768 no . 2_777
H50A H49A 3.0880 no . 2_777
H50A H58A 2.9198 no . 1_566
H50A H59A 3.4671 no . 1_566
H50B O1 2.7734 no . 2_777
H50B C1 3.4667 no . 2_777
H50B C2 3.2230 no . 2_777
H50B H1 2.0426 no . 2_777
H50B H2 2.5307 no . 2_777
H50B H38A 3.3550 no . 1_666
H51A O1 3.3560 no . 2_777
H51A O7 3.4357 no . 1_556
H51A C21 3.1278 no . 1_556
H51A C22 3.5491 no . 1_556
H51A H1 2.6224 no . 2_777
H51A H21A 2.3529 no . 1_556
H51A H21B 3.2187 no . 1_556
H51A H59C 3.1497 no . 2_766
H51A H69A 2.7287 no . 2_777
H51B O7 3.5142 no . 1_556
H51B C22 3.5865 no . 1_556
H51B C23 3.5539 no . 1_556
H51B C44 3.4844 no . 2_777
H51B C46 3.2889 no . 2_777
H51B C47 3.1355 no . 2_777
H51B H1 3.5496 no . 2_777
H51B H21A 3.2683 no . 1_556
H51B H44B 2.6627 no . 2_777
H51B H46B 2.7019 no . 2_777
H51B H47B 2.4504 no . 2_777
H51B H48B 3.1534 no . 2_777
H51B H59C 3.5114 no . 2_766
H51C O1 2.9292 no . 2_777
H51C O7 3.3002 no . 1_556
H51C C1 3.4474 no . 2_777
H51C C2 3.1123 no . 2_777
H51C C60 3.5380 no . 1_556
H51C C61 3.5010 no . 1_556
H51C H1 2.1770 no . 2_777
H51C H2 2.4553 no . 2_777
H51C H9 3.3582 no . 2_777
H51C H21A 3.3814 no . 1_556
H51C H44B 2.8514 no . 2_777
H51C H47B 3.5926 no . 2_777
H51C H60B 3.2847 no . 1_556
H51C H61A 2.6821 no . 1_556
H52A O4 3.1485 no . 2_766
H52A C12 3.3920 no . 2_766
H52A C13 3.3820 no . 2_766
H52A C64 3.4659 no . 2_776
H52A H12 3.2626 no . 2_766
H52A H65A 2.6555 no . 2_776
H52A H65B 3.5204 no . 2_776
H52A H66B 2.7740 no . 2_776
H52B O4 2.9303 no . 2_766
H52B C13 3.3043 no . 2_766
H52B C74 3.4662 no . 2_776
H52B H4 3.3369 no . 2_766
H52B H7B 3.1833 no . 2_766
H52B H72A 2.8715 no . 2_776
H52B H74B 2.5306 no . 2_776
H53A C59 3.4522 no . 2_765
H53A H57A 2.9292 no . 2_765
H53A H59A 3.3570 no . 2_765
H53A H59B 2.7273 no . 2_765
H53A H74B 3.3618 no . 2_776
H53B C66 3.4714 no . 2_776
H53B H64A 3.5629 no . 2_776
H53B H65A 3.2028 no . 2_776
H53B H66B 2.5909 no . 2_776
H54A C8 3.5002 no . 2_766
H54A C9 3.4857 no . 2_766
H54A C10 3.4667 no . 2_766
H54A C11 3.4057 no . 2_766
H54A C12 3.4038 no . 2_766
H54A C13 3.4700 no . 2_766
H54A H66B 2.7334 no . 2_776
H54A H67C 3.5761 no . 2_776
H54B H42A 3.5581 no . 2_655
H54B H66B 3.1197 no . 2_776
H54B H67B 3.5830 no . 2_776
H54B H67C 3.5533 no . 2_776
H54B H75A 3.2067 no . 1_544
H54B H75B 3.3579 no . 1_544
H55A C7 3.0632 no . 2_766
H55A C8 3.1713 no . 2_766
H55A C9 3.5119 no . 2_766
H55A C74 3.3023 no . 2_776
H55A C75 3.3843 no . 2_776
H55A H7A 2.7529 no . 2_766
H55A H7B 2.8570 no . 2_766
H55A H74B 2.4841 no . 2_776
H55A H75A 3.2375 no . 2_776
H55A H75C 3.0941 no . 2_776
H55B C75 3.2633 no . 1_544
H55B H55B 3.2754 no . 2_765
H55B H57A 2.8611 no . 2_765
H55B H74B 3.1731 no . 2_776
H55B H75A 2.3483 no . 1_544
H55B H75A 3.0407 no . 2_776
H55B H75B 3.5588 no . 1_544
H55B H75C 3.5761 no . 1_544
H55B H75C 3.5822 no . 2_776
H56A C42 3.1825 no . 2_655
H56A C73 3.5869 no . 1_544
H56A C75 3.3639 no . 1_544
H56A H42A 2.6772 no . 2_655
H56A H42B 2.7903 no . 2_655
H56A H73A 3.5036 no . 1_544
H56A H73B 2.8957 no . 1_544
H56A H75A 2.6707 no . 1_544
H56A H75B 3.2739 no . 1_544
H56B O3 3.5387 no . 2_766
H56B C8 3.3827 no . 2_766
H56B C9 2.7300 no . 2_766
H56B C10 3.2033 no . 2_766
H56B C44 3.3701 no . 2_766
H56B H7A 3.2254 no . 2_766
H56B H9 2.5098 no . 2_766
H56B H42B 3.2250 no . 2_655
H56B H44A 2.5301 no . 2_766
H57A C73 3.5550 no . 1_544
H57A C75 3.5878 no . 1_544
H57A H53A 2.9292 no . 2_765
H57A H55B 2.8611 no . 2_765
H57A H73B 2.6672 no . 1_544
H57A H74B 3.5676 no . 1_544
H57A H75A 2.7369 no . 1_544
H57A H75A 3.3335 no . 2_776
H57A H75C 3.4100 no . 2_776
H57B C7 3.5962 no . 2_766
H57B C75 3.4249 no . 2_776
H57B H7A 2.6681 no . 2_766
H57B H9 3.4304 no . 2_766
H57B H75A 3.3334 no . 2_776
H57B H75C 2.6681 no . 2_776
H58A C47 3.2358 no . 2_766
H58A H9 3.2825 no . 2_766
H58A H44A 2.7272 no . 2_766
H58A H47A 2.9688 no . 2_766
H58A H47B 2.6001 no . 2_766
H58A H49A 3.2828 no . 2_766
H58A H49B 3.5929 no . 2_766
H58A H50A 2.9198 no . 1_544
H58B C73 3.3368 no . 1_544
H58B H40A 3.3080 no . 2_655
H58B H42A 3.5637 no . 2_655
H58B H42B 2.8862 no . 2_655
H58B H44A 3.4667 no . 2_766
H58B H47A 3.1025 no . 2_766
H58B H47B 3.5198 no . 2_766
H58B H49B 3.5174 no . 2_766
H58B H71A 3.0712 no . 1_544
H58B H73A 3.5168 no . 1_544
H58B H73B 2.4273 no . 1_544
H59A H21B 3.3105 no . 2_765
H59A H27 3.2763 no . 2_765
H59A H48B 3.1885 no . 1_544
H59A H49A 3.5987 no . 2_766
H59A H50A 3.4671 no . 1_544
H59A H53A 3.3570 no . 2_765
H59B O6 3.2571 no . 2_765
H59B C21 3.4263 no . 2_765
H59B C53 3.5806 no . 2_765
H59B C73 3.5848 no . 1_544
H59B H21B 2.4426 no . 2_765
H59B H27 3.2452 no . 2_765
H59B H53A 2.7273 no . 2_765
H59B H71A 3.0418 no . 1_544
H59B H72A 3.2882 no . 1_544
H59B H73B 2.7663 no . 1_544
H59C C21 3.5350 no . 2_765
H59C C49 3.0119 no . 2_766
H59C H21A 3.5587 no . 2_765
H59C H21B 2.7442 no . 2_765
H59C H48B 3.3392 no . 1_544
H59C H49A 2.5017 no . 2_766
H59C H49B 2.6112 no . 2_766
H59C H51A 3.1497 no . 2_766
H59C H51B 3.5114 no . 2_766
H59C H71A 3.1585 no . 1_544
H60A O5 3.1996 no . 2_776
H60A O7 2.8537 no . 2_776
H60A C16 3.2004 no . 2_776
H60A C17 2.8345 no . 2_776
H60A C23 3.2293 no . 2_776
H60A C60 3.1573 no . 2_776
H60A H5 3.5332 no . 2_776
H60A H17 2.5444 no . 2_776
H60A H60A 2.6649 no . 2_776
H60A H61B 3.2433 no . 2_776
H60B O3 3.1296 no . 2_776
H60B O5 2.9803 no . 2_776
H60B C10 3.4627 no . 2_776
H60B C16 3.3393 no . 2_776
H60B C44 3.1649 no . 2_776
H60B H5 2.9137 no . 2_776
H60B H17 3.5704 no . 2_776
H60B H44B 2.5126 no . 2_776
H60B H45A 3.3491 no . 2_776
H60B H51C 3.2847 no . 1_554
H61A O1 3.3222 no . 2_776
H61A C1 3.3346 no . 2_776
H61A C2 3.4255 no . 2_776
H61A C51 3.5317 no . 1_554
H61A H1 3.1760 no . 2_776
H61A H2 3.4541 no . 2_776
H61A H51C 2.6821 no . 1_554
H61B C23 3.3489 no . 2_776
H61B C24 3.0541 no . 2_776
H61B C25 3.4787 no . 2_776
H61B C29 3.5407 no . 2_776
H61B C30 3.1643 no . 2_776
H61B C31 3.5269 no . 2_776
H61B H24 3.0942 no . 2_776
H61B H30 3.1702 no . 2_776
H61B H60A 3.2433 no . 2_776
H61B H68B 3.4130 no . 2_776
H62A C8 3.2405 no . 2_776
H62A C9 3.1148 no . 2_776
H62A C10 3.0756 no . 2_776
H62A C11 3.2222 no . 2_776
H62A C12 3.3229 no . 2_776
H62A C13 3.3244 no . 2_776
H62A C15 3.5895 no . 2_776
H62A H9 3.5868 no . 2_776
H62B C15 3.4003 no . 2_776
H62B C16 3.2024 no . 2_776
H62B C17 2.9719 no . 2_776
H62B C18 2.9530 no . 2_776
H62B C19 3.1689 no . 2_776
H62B C20 3.3481 no . 2_776
H62B C22 3.2475 no . 2_776
H62B C23 3.3659 no . 2_776
H62B C27 3.5282 no . 2_776
H62B H17 3.3892 no . 2_776
H63A O8 3.4440 no . 2_776
H63A O10 3.4261 no . 2_776
H63A C25 3.1124 no . 2_776
H63A C26 3.0482 no . 2_776
H63A C27 3.4714 no . 2_776
H63A C29 3.0935 no . 2_776
H63A C30 3.5776 no . 2_776
H63A C33 3.2338 no . 2_776
H63A C34 2.9039 no . 2_776
H63A H10 3.5883 no . 2_776
H63B C1 3.3249 no . 2_776
H63B C2 3.5461 no . 2_776
H63B C3 3.4322 no . 2_776
H63B C4 3.1290 no . 2_776
H63B C5 2.9808 no . 2_776
H63B C6 3.0125 no . 2_776
H63B C32 3.3173 no . 2_776
H63B C33 3.2605 no . 2_776
H63B C34 3.5953 no . 2_776
H63B H5A 3.4004 no . 2_776
H63B H33 3.5293 no . 2_776
H64A O8 3.1282 no . 2_776
H64A O10 3.0316 no . 2_776
H64A C34 3.4301 no . 2_776
H64A H10 3.3049 no . 2_776
H64A H53B 3.5629 no . 2_776
H64B O2 3.5703 no . 2_776
H64B C4 3.5346 no . 2_776
H64B C5 3.3451 no . 2_776
H64B C33 3.5707 no . 2_776
H64B C36 3.2509 no . 2_776
H64B H5A 3.1002 no . 2_776
H64B H33 3.2238 no . 2_776
H64B H36A 2.3412 no . 2_776
H65A O6 3.1357 no . 2_776
H65A C19 3.1653 no . 2_776
H65A C20 3.3699 no . 2_776
H65A C27 3.5421 no . 2_776
H65A C52 3.2426 no . 2_776
H65A H20 3.4219 no . 2_776
H65A H27 3.4100 no . 2_776
H65A H52A 2.6555 no . 2_776
H65A H53B 3.2028 no . 2_776
H65B O4 2.9391 no . 2_776
H65B C12 3.1196 no . 2_776
H65B C13 2.9164 no . 2_776
H65B H4 2.8703 no . 2_776
H65B H12 3.1816 no . 2_776
H65B H52A 3.5204 no . 2_776
H66A O4 3.5873 no . 2_776
H66A C14 3.4117 no . 1_565
H66A C36 3.5603 no . 2_776
H66A H4 3.4202 no . 2_776
H66A H14A 3.5676 no . 1_565
H66A H14B 2.5719 no . 1_565
H66A H36A 2.8788 no . 2_776
H66A H37B 3.0682 no . 2_776
H66A H38B 3.2940 no . 2_776
H66B C52 3.3743 no . 2_776
H66B C53 3.0872 no . 2_776
H66B C54 3.1405 no . 2_776
H66B H14B 3.5931 no . 1_565
H66B H52A 2.7740 no . 2_776
H66B H53B 2.5909 no . 2_776
H66B H54A 2.7334 no . 2_776
H66B H54B 3.1197 no . 2_776
H67A H8 3.4630 no . 1_666
H67A H36A 3.0198 no . 2_776
H67A H38B 2.6769 no . 2_776
H67A H46A 3.5486 no . 2_887
H67B O10 3.2986 no . 1_666
H67B H8 2.9418 no . 1_666
H67B H10 2.7870 no . 1_666
H67B H28A 3.0767 no . 1_666
H67B H54B 3.5830 no . 2_776
H67C H14A 3.5898 no . 1_565
H67C H14B 3.5964 no . 1_565
H67C H38B 3.2962 no . 2_776
H67C H43C 2.7664 no . 1_676
H67C H54A 3.5761 no . 2_776
H67C H54B 3.5533 no . 2_776
H68A C41 3.5550 no . 1_565
H68A C71 3.4599 no . 2_676
H68A C72 3.5156 no . 2_676
H68A H17 3.5200 no . 2_776
H68A H39A 3.3164 no . 1_565
H68A H41A 2.6270 no . 1_565
H68A H71B 2.6947 no . 2_676
H68A H72B 3.0846 no . 2_676
H68A H73A 2.9803 no . 2_676
H68B C16 3.5490 no . 2_776
H68B C17 2.7755 no . 2_776
H68B C18 3.4271 no . 2_776
H68B H17 2.2376 no . 2_776
H68B H21A 2.9658 no . 2_776
H68B H61B 3.4130 no . 2_776
H69A C51 3.5711 no . 2_777
H69A H21A 2.8207 no . 2_776
H69A H38A 3.3013 no . 2_666
H69A H49B 3.3491 no . 2_777
H69A H51A 2.7287 no . 2_777
H69B C37 3.5271 no . 2_666
H69B C38 3.4951 no . 2_666
H69B C39 3.4708 no . 2_666
H69B C70 3.4907 no . 2_676
H69B C72 3.5158 no . 2_676
H69B H37A 2.7649 no . 2_666
H69B H38A 3.1025 no . 2_666
H69B H39A 2.6704 no . 2_666
H69B H70B 2.6333 no . 2_676
H69B H71B 3.3610 no . 2_676
H69B H72B 2.6641 no . 2_676
H70A C16 3.5277 no . 2_776
H70A C17 2.8571 no . 2_776
H70A C18 2.6277 no . 2_776
H70A C19 3.1264 no . 2_776
H70A C21 3.0195 no . 2_776
H70A H17 3.1072 no . 2_776
H70A H21A 2.7928 no . 2_776
H70A H21B 3.0509 no . 2_776
H70A H39A 3.5493 no . 1_565
H70B C39 3.5569 no . 1_565
H70B C69 3.2858 no . 2_676
H70B C70 3.1312 no . 2_676
H70B C71 3.3066 no . 2_676
H70B H39A 2.6371 no . 1_565
H70B H69B 2.6333 no . 2_676
H70B H70B 2.6004 no . 2_676
H70B H71B 2.6543 no . 2_676
H71A C59 3.4393 no . 1_566
H71A H21A 3.4451 no . 2_776
H71A H21B 3.1594 no . 2_776
H71A H39A 3.4897 no . 2_666
H71A H40A 3.1354 no . 2_666
H71A H49B 3.3901 no . 2_777
H71A H58B 3.0712 no . 1_566
H71A H59B 3.0418 no . 1_566
H71A H59C 3.1585 no . 1_566
H71B C39 3.2674 no . 2_666
H71B C40 3.3262 no . 2_666
H71B C41 3.4820 no . 2_666
H71B C68 3.5041 no . 2_676
H71B C70 3.5057 no . 2_676
H71B H39A 2.4654 no . 2_666
H71B H40A 2.9475 no . 2_666
H71B H41A 2.7726 no . 2_666
H71B H68A 2.6947 no . 2_676
H71B H69B 3.3610 no . 2_676
H71B H70B 2.6543 no . 2_676
H72A O6 2.9216 no . 2_776
H72A C18 3.5342 no . 2_776
H72A C19 3.0874 no . 2_776
H72A C52 3.3691 no . 2_776
H72A H21B 3.2801 no . 2_776
H72A H52B 2.8715 no . 2_776
H72A H59B 3.2882 no . 1_566
H72B O9 3.3310 no . 2_676
H72B C68 3.4149 no . 2_676
H72B C69 3.4014 no . 2_676
H72B H37A 2.7282 no . 1_565
H72B H68A 3.0846 no . 2_676
H72B H69B 2.6641 no . 2_676
H73A O9 3.4350 no . 2_676
H73A C31 3.3824 no . 2_676
H73A C41 3.5169 no . 2_666
H73A C42 3.5319 no . 2_666
H73A H41A 2.7340 no . 2_666
H73A H42A 2.8927 no . 2_666
H73A H56A 3.5036 no . 1_566
H73A H58B 3.5168 no . 1_566
H73A H68A 2.9803 no . 2_676
H73B C56 3.4920 no . 1_566
H73B C57 3.1295 no . 1_566
H73B C58 3.0113 no . 1_566
H73B C59 3.3309 no . 1_566
H73B H42A 3.4967 no . 2_666
H73B H56A 2.8957 no . 1_566
H73B H57A 2.6672 no . 1_566
H73B H58B 2.4273 no . 1_566
H73B H59B 2.7663 no . 1_566
H74A O9 3.4000 no . 2_676
H74A C7 3.4943 no . 1_565
H74A C31 3.4460 no . 2_676
H74A C32 3.1146 no . 2_676
H74A C35 2.9330 no . 2_676
H74A H7A 3.5550 no . 1_565
H74A H7B 2.6642 no . 1_565
H74A H35A 2.5387 no . 2_676
H74A H35B 2.7909 no . 2_676
H74A H37A 3.5721 no . 1_565
H74B C7 3.4141 no . 1_565
H74B C52 3.3680 no . 2_776
H74B C55 3.2562 no . 2_776
H74B H7A 3.3936 no . 1_565
H74B H7B 2.5968 no . 1_565
H74B H52B 2.5306 no . 2_776
H74B H53A 3.3618 no . 2_776
H74B H55A 2.4841 no . 2_776
H74B H55B 3.1731 no . 2_776
H74B H57A 3.5676 no . 1_566
H75A C54 3.5838 no . 1_566
H75A C55 3.0291 no . 1_566
H75A C55 3.5882 no . 2_776
H75A C56 3.0986 no . 1_566
H75A C57 3.3689 no . 1_566
H75A H54B 3.2067 no . 1_566
H75A H55A 3.2375 no . 2_776
H75A H55B 2.3483 no . 1_566
H75A H55B 3.0407 no . 2_776
H75A H56A 2.6707 no . 1_566
H75A H57A 2.7369 no . 1_566
H75A H57A 3.3335 no . 2_776
H75A H57B 3.3334 no . 2_776
H75B C31 3.5794 no . 2_676
H75B C32 3.1701 no . 2_676
H75B C33 3.0026 no . 2_676
H75B C34 3.4635 no . 2_676
H75B H33 3.1348 no . 2_676
H75B H35B 3.5275 no . 2_676
H75B H42A 3.4567 no . 2_666
H75B H54B 3.3579 no . 1_566
H75B H55B 3.5588 no . 1_566
H75B H56A 3.2739 no . 1_566
H75C C7 3.4784 no . 1_565
H75C C57 3.4501 no . 2_776
H75C H7A 2.8940 no . 1_565
H75C H7B 3.1519 no . 1_565
H75C H33 3.4438 no . 2_676
H75C H35B 3.1683 no . 2_676
H75C H55A 3.0941 no . 2_776
H75C H55B 3.5761 no . 1_566
H75C H55B 3.5822 no . 2_776
H75C H57A 3.4100 no . 2_776
H75C H57B 2.6681 no . 2_776

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4 O2 . . . 2.784(13) 0.840 1.948 174.1 no
O5 H5 O3 . . . 2.755(12) 0.840 1.940 163.2 no
O8 H8 O10 . . . 2.659(14) 0.840 2.352 102.2 no
O10 H10 O8 . . . 2.659(14) 0.840 2.034 130.7 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_User-defined_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1556927'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C81 H84 O10'
_chemical_formula_moiety         'C81 H84 O10'
_chemical_formula_weight         1217.55
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.31(3)
_cell_length_b                   16.48(4)
_cell_length_c                   18.98(4)
_cell_angle_alpha                83.427(16)
_cell_angle_beta                 80.887(14)
_cell_angle_gamma                69.254(17)
_cell_volume                     3548(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    395
_cell_measurement_theta_min      6.54
_cell_measurement_theta_max      23.42
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300.00
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            25371
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_full        24.80
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12047
_reflns_number_gt                5205
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.3047
_refine_ls_number_restraints     63
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12047
_refine_ls_number_parameters     827
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.006
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O -0.2445(3) 0.91382(18) 0.77063(19) 0.0894(11) Uani 1.0 2 d . . .
O2 O -0.0680(3) 0.61197(17) 0.94023(17) 0.0772(10) Uani 1.0 2 d . . .
O3 O -0.0608(3) 0.6079(2) 0.65499(18) 0.0755(9) Uani 1.0 2 d . . .
O4 O 0.3039(3) 0.4197(3) 0.8106(3) 0.0966(12) Uani 1.0 2 d . . .
O5 O 0.3443(3) 0.5746(2) 0.5584(2) 0.0854(10) Uani 1.0 2 d . . .
O6 O 0.6140(3) 0.5575(3) 0.7706(2) 0.0939(11) Uani 1.0 2 d . . .
O7 O 0.4340(4) 0.8435(3) 0.6014(2) 0.0965(11) Uani 1.0 2 d . . .
O8 O 0.4258(3) 0.8434(3) 0.89473(18) 0.0849(10) Uani 1.0 2 d . . .
O9 O 0.0884(3) 1.0520(3) 0.7415(2) 0.0952(11) Uani 1.0 2 d . . .
O10 O -0.0114(3) 0.87272(19) 0.99190(18) 0.0771(9) Uani 1.0 2 d . . .
C1 C -0.1751(4) 0.8448(3) 0.8785(3) 0.0590(11) Uani 1.0 2 d . . .
C2 C -0.2032(4) 0.8376(3) 0.8121(3) 0.0619(12) Uani 1.0 2 d . . .
C3 C -0.1872(4) 0.7554(3) 0.7898(3) 0.0615(12) Uani 1.0 2 d . . .
C4 C -0.1407(4) 0.6801(3) 0.8315(3) 0.0577(11) Uani 1.0 2 d . . .
C5 C -0.1135(4) 0.6883(3) 0.8985(3) 0.0603(11) Uani 1.0 2 d . . .
C6 C -0.1313(4) 0.7691(3) 0.9215(3) 0.0621(12) Uani 1.0 2 d . . .
C7 C -0.1188(4) 0.5911(3) 0.8043(3) 0.0623(12) Uani 1.0 2 d . . .
C8 C 0.0050(4) 0.5506(3) 0.7671(3) 0.0593(12) Uani 1.0 2 d . . .
C9 C 0.0303(4) 0.5595(3) 0.6935(3) 0.0619(12) Uani 1.0 2 d . . .
C10 C 0.1460(4) 0.5211(3) 0.6598(3) 0.0651(12) Uani 1.0 2 d . . .
C11 C 0.2369(4) 0.4750(3) 0.7002(3) 0.0635(12) Uani 1.0 2 d . . .
C12 C 0.2099(4) 0.4665(3) 0.7735(3) 0.0686(13) Uani 1.0 2 d . . .
C13 C 0.0964(4) 0.5028(3) 0.8061(3) 0.0652(12) Uani 1.0 2 d . . .
C14 C 0.3617(4) 0.4397(3) 0.6637(3) 0.0754(14) Uani 1.0 2 d . . .
C15 C 0.4250(4) 0.5050(3) 0.6622(3) 0.0685(13) Uani 1.0 2 d . . .
C16 C 0.4130(4) 0.5724(3) 0.6100(3) 0.0680(13) Uani 1.0 2 d . . .
C17 C 0.4686(4) 0.6331(3) 0.6108(3) 0.0684(13) Uani 1.0 2 d . . .
C18 C 0.5351(4) 0.6276(3) 0.6653(3) 0.0704(13) Uani 1.0 2 d . . .
C19 C 0.5459(4) 0.5600(3) 0.7181(3) 0.0707(13) Uani 1.0 2 d . . .
C20 C 0.4923(4) 0.4995(3) 0.7164(3) 0.0730(13) Uani 1.0 2 d . . .
C21 C 0.5906(4) 0.6967(3) 0.6664(3) 0.0742(14) Uani 1.0 2 d . . .
C22 C 0.5091(4) 0.7728(3) 0.7085(3) 0.0668(13) Uani 1.0 2 d . . .
C23 C 0.4322(4) 0.8445(4) 0.6746(3) 0.0719(13) Uani 1.0 2 d . . .
C24 C 0.3540(4) 0.9135(3) 0.7144(3) 0.0725(13) Uani 1.0 2 d . . .
C25 C 0.3531(4) 0.9126(3) 0.7875(3) 0.0661(12) Uani 1.0 2 d . . .
C26 C 0.4316(4) 0.8413(3) 0.8213(3) 0.0680(13) Uani 1.0 2 d . . .
C27 C 0.5080(4) 0.7731(3) 0.7815(3) 0.0699(13) Uani 1.0 2 d . . .
C28 C 0.2662(4) 0.9866(3) 0.8291(3) 0.0704(13) Uani 1.0 2 d . . .
C29 C 0.1469(4) 0.9759(3) 0.8497(3) 0.0649(12) Uani 1.0 2 d . . .
C30 C 0.0602(5) 1.0086(3) 0.8042(3) 0.0686(13) Uani 1.0 2 d . . .
C31 C -0.0459(4) 0.9960(3) 0.8226(3) 0.0677(13) Uani 1.0 2 d . . .
C32 C -0.0707(4) 0.9496(3) 0.8855(3) 0.0621(12) Uani 1.0 2 d . . .
C33 C 0.0166(4) 0.9179(3) 0.9307(3) 0.0623(12) Uani 1.0 2 d . . .
C34 C 0.1237(4) 0.9310(3) 0.9131(3) 0.0632(12) Uani 1.0 2 d . . .
C35 C -0.1850(4) 0.9326(3) 0.9028(3) 0.0682(13) Uani 1.0 2 d . . .
C36 C -0.3091(7) 0.9192(4) 0.7183(4) 0.127(3) Uani 1.0 2 d . . .
C37 C -0.3531(6) 1.0119(4) 0.6876(3) 0.0871(17) Uani 1.0 2 d . . .
C38 C -0.2801(6) 1.0517(5) 0.6549(5) 0.126(3) Uani 1.0 2 d . . .
C39 C -0.3177(8) 1.1369(5) 0.6278(5) 0.140(3) Uani 1.0 2 d . . .
C40 C -0.4349(9) 1.1818(5) 0.6360(4) 0.122(3) Uani 1.0 2 d . . .
C41 C -0.5106(7) 1.1453(5) 0.6686(4) 0.113(2) Uani 1.0 2 d . . .
C42 C -0.4718(6) 1.0594(4) 0.6955(3) 0.0998(18) Uani 1.0 2 d . . .
C43 C -0.0076(5) 0.6165(3) 0.9965(3) 0.0877(16) Uani 1.0 2 d . . .
C44 C -0.0325(5) 0.6166(4) 0.5794(4) 0.1026(19) Uani 1.0 2 d . . .
C45 C -0.1341(5) 0.6816(4) 0.5463(3) 0.0933(17) Uani 1.0 2 d . . .
C46 C -0.1675(5) 0.7676(5) 0.5610(4) 0.1037(19) Uani 1.0 2 d . . .
C47 C -0.2567(6) 0.8311(5) 0.5275(4) 0.117(2) Uani 1.0 2 d . . .
C48 C -0.3079(7) 0.8078(6) 0.4796(4) 0.130(3) Uani 1.0 2 d . . .
C49 C -0.2778(6) 0.7224(6) 0.4656(4) 0.130(3) Uani 1.0 2 d . . .
C50 C -0.1904(6) 0.6604(4) 0.4985(4) 0.110(2) Uani 1.0 2 d . . .
C51 C 0.2827(6) 0.4021(5) 0.8849(4) 0.129(3) Uani 1.0 2 d . . .
C52 C 0.3373(5) 0.6359(4) 0.4989(3) 0.0916(16) Uani 1.0 2 d . . .
C53 C 0.2499(5) 0.6274(4) 0.4561(3) 0.0840(15) Uani 1.0 2 d . . .
C54 C 0.1464(6) 0.6976(5) 0.4443(4) 0.124(3) Uani 1.0 2 d . . .
C55 C 0.0662(7) 0.6863(6) 0.4040(5) 0.134(3) Uani 1.0 2 d . . .
C56 C 0.0897(7) 0.6054(6) 0.3779(4) 0.132(3) Uani 1.0 2 d . . .
C57 C 0.1883(6) 0.5399(6) 0.3896(4) 0.124(3) Uani 1.0 2 d . . .
C58 C 0.2661(5) 0.5503(5) 0.4279(4) 0.108(2) Uani 1.0 2 d . . .
C59 C 0.6277(7) 0.4898(5) 0.8246(5) 0.146(3) Uani 1.0 2 d . . .
C60 C 0.3776(8) 0.9211(5) 0.5635(4) 0.153(4) Uani 1.0 2 d . . .
C61 C 0.5174(5) 0.7822(5) 0.9295(4) 0.113(2) Uani 1.0 2 d . . .
C62 C 0.4940(6) 0.8046(5) 1.0063(4) 0.105(2) Uani 1.0 2 d . . .
C63 C 0.5393(7) 0.8546(7) 1.0329(5) 0.160(4) Uani 1.0 2 d . . .
C64 C 0.5132(9) 0.8745(8) 1.1070(7) 0.177(5) Uani 1.0 2 d . . .
C65 C 0.4391(10) 0.8397(7) 1.1478(6) 0.159(4) Uani 1.0 2 d . . .
C66 C 0.3886(8) 0.7925(7) 1.1237(5) 0.163(4) Uani 1.0 2 d . . .
C67 C 0.4176(8) 0.7721(6) 1.0520(5) 0.144(3) Uani 1.0 2 d . . .
C68 C -0.0002(7) 1.1066(5) 0.7033(4) 0.152(3) Uani 1.0 2 d . . .
C69 C 0.0705(4) 0.8375(3) 1.0420(3) 0.0730(13) Uani 1.0 2 d . . .
C70 C 0.0198(5) 0.7862(3) 1.1009(3) 0.0724(13) Uani 1.0 2 d . . .
C71 C -0.0988(5) 0.8063(4) 1.1207(3) 0.0826(15) Uani 1.0 2 d . . .
C72 C -0.1407(6) 0.7594(4) 1.1766(4) 0.0943(16) Uani 1.0 2 d . . .
C73 C -0.0659(7) 0.6931(4) 1.2122(4) 0.1004(18) Uani 1.0 2 d . . .
C74 C 0.0506(8) 0.6702(5) 1.1929(4) 0.120(3) Uani 1.0 2 d . . .
C75 C 0.0952(6) 0.7168(4) 1.1370(4) 0.1001(18) Uani 1.0 2 d . . .
C76 C 0.0724(14) 0.8568(10) 0.6371(10) 0.444(9) Uani 1.0 2 d . . .
C77 C 0.1378(12) 0.7687(10) 0.6743(10) 0.420(6) Uani 1.0 2 d . . .
C78 C 0.1339(13) 0.7725(9) 0.7519(9) 0.420(6) Uani 1.0 2 d . . .
C79 C 0.2292(12) 0.6986(10) 0.7812(9) 0.420(6) Uani 1.0 2 d . . .
C80 C 0.2201(13) 0.6974(10) 0.8578(9) 0.420(6) Uani 1.0 2 d . . .
C81 C 0.3217(16) 0.6322(14) 0.8894(10) 0.496(11) Uani 1.0 2 d . . .
H3 H -0.2089 0.7513 0.7449 0.0738 Uiso 1.0 2 calc R . .
H6 H -0.1134 0.7732 0.9676 0.0745 Uiso 1.0 2 calc R . .
H7A H -0.1332 0.5515 0.8451 0.0748 Uiso 1.0 2 calc R . .
H7B H -0.1752 0.5974 0.7704 0.0748 Uiso 1.0 2 calc R . .
H10 H 0.1620 0.5267 0.6092 0.0782 Uiso 1.0 2 calc R . .
H13 H 0.0803 0.4949 0.8566 0.0782 Uiso 1.0 2 calc R . .
H14A H 0.3610 0.4267 0.6141 0.0904 Uiso 1.0 2 calc R . .
H14B H 0.4046 0.3847 0.6895 0.0904 Uiso 1.0 2 calc R . .
H17 H 0.4609 0.6783 0.5740 0.0820 Uiso 1.0 2 calc R . .
H20 H 0.5013 0.4536 0.7526 0.0877 Uiso 1.0 2 calc R . .
H21A H 0.6643 0.6705 0.6881 0.0890 Uiso 1.0 2 calc R . .
H21B H 0.6101 0.7178 0.6167 0.0890 Uiso 1.0 2 calc R . .
H24 H 0.3009 0.9616 0.6906 0.0870 Uiso 1.0 2 calc R . .
H27 H 0.5611 0.7250 0.8053 0.0839 Uiso 1.0 2 calc R . .
H28A H 0.2564 1.0419 0.7998 0.0845 Uiso 1.0 2 calc R . .
H28B H 0.2977 0.9902 0.8730 0.0845 Uiso 1.0 2 calc R . .
H31 H -0.1042 1.0199 0.7913 0.0812 Uiso 1.0 2 calc R . .
H34 H 0.1814 0.9088 0.9449 0.0759 Uiso 1.0 2 calc R . .
H35A H -0.2461 0.9793 0.8791 0.0818 Uiso 1.0 2 calc R . .
H35B H -0.2093 0.9340 0.9551 0.0818 Uiso 1.0 2 calc R . .
H36A H -0.3762 0.9001 0.7377 0.1524 Uiso 1.0 2 calc R . .
H36B H -0.2610 0.8806 0.6803 0.1524 Uiso 1.0 2 calc R . .
H38 H -0.1984 1.0199 0.6499 0.1517 Uiso 1.0 2 calc R . .
H39 H -0.2635 1.1634 0.6043 0.1676 Uiso 1.0 2 calc R . .
H40 H -0.4628 1.2407 0.6178 0.1464 Uiso 1.0 2 calc R . .
H41 H -0.5919 1.1780 0.6738 0.1355 Uiso 1.0 2 calc R . .
H42 H -0.5263 1.0332 0.7191 0.1198 Uiso 1.0 2 calc R . .
H43A H 0.0449 0.6494 0.9791 0.1052 Uiso 1.0 2 calc R . .
H43B H 0.0384 0.5575 1.0132 0.1052 Uiso 1.0 2 calc R . .
H43C H -0.0642 0.6456 1.0361 0.1052 Uiso 1.0 2 calc R . .
H44A H -0.0120 0.5595 0.5591 0.1232 Uiso 1.0 2 calc R . .
H44B H 0.0364 0.6357 0.5681 0.1232 Uiso 1.0 2 calc R . .
H46 H -0.1298 0.7839 0.5941 0.1245 Uiso 1.0 2 calc R . .
H47 H -0.2807 0.8902 0.5386 0.1409 Uiso 1.0 2 calc R . .
H48 H -0.3658 0.8512 0.4552 0.1565 Uiso 1.0 2 calc R . .
H49 H -0.3172 0.7063 0.4333 0.1565 Uiso 1.0 2 calc R . .
H50 H -0.1684 0.6013 0.4878 0.1321 Uiso 1.0 2 calc R . .
H51A H 0.3562 0.3659 0.9028 0.1551 Uiso 1.0 2 calc R . .
H51B H 0.2264 0.3713 0.8948 0.1551 Uiso 1.0 2 calc R . .
H51C H 0.2508 0.4569 0.9087 0.1551 Uiso 1.0 2 calc R . .
H52A H 0.4147 0.6237 0.4695 0.1099 Uiso 1.0 2 calc R . .
H52B H 0.3116 0.6956 0.5152 0.1099 Uiso 1.0 2 calc R . .
H54 H 0.1308 0.7520 0.4633 0.1489 Uiso 1.0 2 calc R . .
H55 H -0.0029 0.7333 0.3950 0.1605 Uiso 1.0 2 calc R . .
H56 H 0.0356 0.5967 0.3516 0.1579 Uiso 1.0 2 calc R . .
H57 H 0.2041 0.4853 0.3708 0.1490 Uiso 1.0 2 calc R . .
H58 H 0.3347 0.5021 0.4355 0.1297 Uiso 1.0 2 calc R . .
H59A H 0.6861 0.4903 0.8540 0.1747 Uiso 1.0 2 calc R . .
H59B H 0.6538 0.4339 0.8027 0.1747 Uiso 1.0 2 calc R . .
H59C H 0.5526 0.4980 0.8548 0.1747 Uiso 1.0 2 calc R . .
H60A H 0.4091 0.9657 0.5715 0.1836 Uiso 1.0 2 calc R . .
H60B H 0.2934 0.9405 0.5801 0.1836 Uiso 1.0 2 calc R . .
H60C H 0.3906 0.9116 0.5124 0.1836 Uiso 1.0 2 calc R . .
H61A H 0.5940 0.7859 0.9073 0.1353 Uiso 1.0 2 calc R . .
H61B H 0.5184 0.7225 0.9261 0.1353 Uiso 1.0 2 calc R . .
H63 H 0.5909 0.8782 1.0020 0.1920 Uiso 1.0 2 calc R . .
H64 H 0.5463 0.9101 1.1259 0.2126 Uiso 1.0 2 calc R . .
H65 H 0.4223 0.8500 1.1972 0.1912 Uiso 1.0 2 calc R . .
H66 H 0.3332 0.7725 1.1544 0.1954 Uiso 1.0 2 calc R . .
H67 H 0.3845 0.7355 1.0344 0.1726 Uiso 1.0 2 calc R . .
H68A H 0.0313 1.1430 0.6675 0.1819 Uiso 1.0 2 calc R . .
H68B H -0.0630 1.1438 0.7362 0.1819 Uiso 1.0 2 calc R . .
H68C H -0.0315 1.0716 0.6794 0.1819 Uiso 1.0 2 calc R . .
H69A H 0.0851 0.8849 1.0622 0.0876 Uiso 1.0 2 calc R . .
H69B H 0.1457 0.7991 1.0182 0.0876 Uiso 1.0 2 calc R . .
H71 H -0.1523 0.8528 1.0957 0.0991 Uiso 1.0 2 calc R . .
H72 H -0.2226 0.7740 1.1901 0.1132 Uiso 1.0 2 calc R . .
H73 H -0.0955 0.6622 1.2513 0.1204 Uiso 1.0 2 calc R . .
H74 H 0.1025 0.6222 1.2174 0.1445 Uiso 1.0 2 calc R . .
H75 H 0.1774 0.7009 1.1237 0.1201 Uiso 1.0 2 calc R . .
H76A H 0.0065 0.8901 0.6704 0.5323 Uiso 1.0 2 calc R . .
H76B H 0.0432 0.8470 0.5949 0.5323 Uiso 1.0 2 calc R . .
H76C H 0.1261 0.8894 0.6224 0.5323 Uiso 1.0 2 calc R . .
H77A H 0.1030 0.7255 0.6659 0.5036 Uiso 1.0 2 calc R . .
H77B H 0.2206 0.7485 0.6524 0.5036 Uiso 1.0 2 calc R . .
H78A H 0.0572 0.7711 0.7763 0.5039 Uiso 1.0 2 calc R . .
H78B H 0.1414 0.8279 0.7615 0.5039 Uiso 1.0 2 calc R . .
H79A H 0.2259 0.6433 0.7678 0.5040 Uiso 1.0 2 calc R . .
H79B H 0.3058 0.7030 0.7598 0.5040 Uiso 1.0 2 calc R . .
H80A H 0.1482 0.6853 0.8790 0.5042 Uiso 1.0 2 calc R . .
H80B H 0.2115 0.7559 0.8712 0.5042 Uiso 1.0 2 calc R . .
H81A H 0.3396 0.5757 0.8700 0.5949 Uiso 1.0 2 calc R . .
H81B H 0.3025 0.6271 0.9415 0.5949 Uiso 1.0 2 calc R . .
H81C H 0.3900 0.6510 0.8777 0.5949 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.380(6) yes . .
O1 C36 1.344(10) yes . .
O2 C5 1.391(5) yes . .
O2 C43 1.417(8) yes . .
O3 C9 1.386(6) yes . .
O3 C44 1.425(8) yes . .
O4 C12 1.389(7) yes . .
O4 C51 1.408(9) yes . .
O5 C16 1.381(7) yes . .
O5 C52 1.418(7) yes . .
O6 C19 1.388(8) yes . .
O6 C59 1.409(9) yes . .
O7 C23 1.387(8) yes . .
O7 C60 1.399(8) yes . .
O8 C26 1.387(7) yes . .
O8 C61 1.414(7) yes . .
O9 C30 1.378(7) yes . .
O9 C68 1.389(8) yes . .
O10 C33 1.371(6) yes . .
O10 C69 1.421(7) yes . .
C1 C2 1.387(8) yes . .
C1 C6 1.394(6) yes . .
C1 C35 1.527(7) yes . .
C2 C3 1.403(7) yes . .
C3 C4 1.380(6) yes . .
C4 C5 1.397(8) yes . .
C4 C7 1.530(7) yes . .
C5 C6 1.383(7) yes . .
C7 C8 1.521(6) yes . .
C8 C9 1.385(8) yes . .
C8 C13 1.392(7) yes . .
C9 C10 1.416(6) yes . .
C10 C11 1.398(7) yes . .
C11 C12 1.381(9) yes . .
C11 C14 1.517(7) yes . .
C12 C13 1.383(7) yes . .
C14 C15 1.532(8) yes . .
C15 C16 1.384(7) yes . .
C15 C20 1.397(8) yes . .
C16 C17 1.400(8) yes . .
C17 C18 1.394(8) yes . .
C18 C19 1.394(8) yes . .
C18 C21 1.525(9) yes . .
C19 C20 1.383(9) yes . .
C21 C22 1.517(7) yes . .
C22 C23 1.391(7) yes . .
C22 C27 1.384(8) yes . .
C23 C24 1.407(7) yes . .
C24 C25 1.384(8) yes . .
C25 C26 1.395(6) yes . .
C25 C28 1.511(7) yes . .
C26 C27 1.393(7) yes . .
C28 C29 1.526(8) yes . .
C29 C30 1.398(8) yes . .
C29 C34 1.383(7) yes . .
C30 C31 1.379(8) yes . .
C31 C32 1.395(7) yes . .
C32 C33 1.399(7) yes . .
C32 C35 1.508(8) yes . .
C33 C34 1.394(8) yes . .
C36 C37 1.509(8) yes . .
C37 C38 1.331(11) yes . .
C37 C42 1.384(9) yes . .
C38 C39 1.378(11) yes . .
C39 C40 1.361(13) yes . .
C40 C41 1.321(14) yes . .
C41 C42 1.387(10) yes . .
C44 C45 1.501(8) yes . .
C45 C46 1.377(11) yes . .
C45 C50 1.367(11) yes . .
C46 C47 1.399(9) yes . .
C47 C48 1.343(13) yes . .
C48 C49 1.369(13) yes . .
C49 C50 1.372(9) yes . .
C52 C53 1.499(10) yes . .
C53 C54 1.414(8) yes . .
C53 C58 1.373(10) yes . .
C54 C55 1.412(13) yes . .
C55 C56 1.393(14) yes . .
C56 C57 1.338(10) yes . .
C57 C58 1.356(11) yes . .
C61 C62 1.503(11) yes . .
C62 C63 1.325(15) yes . .
C62 C67 1.383(12) yes . .
C63 C64 1.441(17) yes . .
C64 C65 1.343(18) yes . .
C65 C66 1.310(19) yes . .
C66 C67 1.399(13) yes . .
C69 C70 1.513(8) yes . .
C70 C71 1.377(9) yes . .
C70 C75 1.382(8) yes . .
C71 C72 1.382(9) yes . .
C72 C73 1.346(9) yes . .
C73 C74 1.347(12) yes . .
C74 C75 1.395(11) yes . .
C76 C77 1.54(2) yes . .
C77 C78 1.47(3) yes . .
C78 C79 1.487(19) yes . .
C79 C80 1.44(3) yes . .
C80 C81 1.49(3) yes . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C10 H10 0.950 no . .
C13 H13 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C17 H17 0.950 no . .
C20 H20 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C24 H24 0.950 no . .
C27 H27 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C31 H31 0.950 no . .
C34 H34 0.950 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .
C60 H60A 0.980 no . .
C60 H60B 0.980 no . .
C60 H60C 0.980 no . .
C61 H61A 0.990 no . .
C61 H61B 0.990 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C68 H68A 0.980 no . .
C68 H68B 0.980 no . .
C68 H68C 0.980 no . .
C69 H69A 0.990 no . .
C69 H69B 0.990 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76A 0.980 no . .
C76 H76B 0.980 no . .
C76 H76C 0.980 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 no . .
C78 H78A 0.990 no . .
C78 H78B 0.990 no . .
C79 H79A 0.990 no . .
C79 H79B 0.990 no . .
C80 H80A 0.990 no . .
C80 H80B 0.990 no . .
C81 H81A 0.980 no . .
C81 H81B 0.980 no . .
C81 H81C 0.980 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 O1 C36 121.0(5) yes . . .
C5 O2 C43 117.0(4) yes . . .
C9 O3 C44 116.6(4) yes . . .
C12 O4 C51 118.9(4) yes . . .
C16 O5 C52 119.3(5) yes . . .
C19 O6 C59 117.6(6) yes . . .
C23 O7 C60 118.4(5) yes . . .
C26 O8 C61 118.2(4) yes . . .
C30 O9 C68 119.5(5) yes . . .
C33 O10 C69 119.9(4) yes . . .
C2 C1 C6 118.5(5) yes . . .
C2 C1 C35 121.3(4) yes . . .
C6 C1 C35 120.2(5) yes . . .
O1 C2 C1 116.7(4) yes . . .
O1 C2 C3 123.5(5) yes . . .
C1 C2 C3 119.8(4) yes . . .
C2 C3 C4 121.9(5) yes . . .
C3 C4 C5 117.8(5) yes . . .
C3 C4 C7 120.7(5) yes . . .
C5 C4 C7 121.6(4) yes . . .
O2 C5 C4 117.2(4) yes . . .
O2 C5 C6 122.0(5) yes . . .
C4 C5 C6 120.8(4) yes . . .
C1 C6 C5 121.3(5) yes . . .
C4 C7 C8 112.8(4) yes . . .
C7 C8 C9 121.2(4) yes . . .
C7 C8 C13 120.9(5) yes . . .
C9 C8 C13 117.9(4) yes . . .
O3 C9 C8 117.6(4) yes . . .
O3 C9 C10 122.0(5) yes . . .
C8 C9 C10 120.4(4) yes . . .
C9 C10 C11 120.7(5) yes . . .
C10 C11 C12 118.1(4) yes . . .
C10 C11 C14 120.0(5) yes . . .
C12 C11 C14 121.9(5) yes . . .
O4 C12 C11 115.3(4) yes . . .
O4 C12 C13 123.7(5) yes . . .
C11 C12 C13 121.0(5) yes . . .
C8 C13 C12 121.8(5) yes . . .
C11 C14 C15 111.2(4) yes . . .
C14 C15 C16 121.7(5) yes . . .
C14 C15 C20 119.7(5) yes . . .
C16 C15 C20 118.6(5) yes . . .
O5 C16 C15 115.6(5) yes . . .
O5 C16 C17 123.6(5) yes . . .
C15 C16 C17 120.8(5) yes . . .
C16 C17 C18 120.3(5) yes . . .
C17 C18 C19 118.6(6) yes . . .
C17 C18 C21 119.1(5) yes . . .
C19 C18 C21 122.2(5) yes . . .
O6 C19 C18 115.9(5) yes . . .
O6 C19 C20 123.3(5) yes . . .
C18 C19 C20 120.8(5) yes . . .
C15 C20 C19 120.8(5) yes . . .
C18 C21 C22 111.5(4) yes . . .
C21 C22 C23 120.7(5) yes . . .
C21 C22 C27 121.5(4) yes . . .
C23 C22 C27 117.9(4) yes . . .
O7 C23 C22 117.3(4) yes . . .
O7 C23 C24 122.3(4) yes . . .
C22 C23 C24 120.3(5) yes . . .
C23 C24 C25 121.2(4) yes . . .
C24 C25 C26 118.5(4) yes . . .
C24 C25 C28 120.0(4) yes . . .
C26 C25 C28 121.5(5) yes . . .
O8 C26 C25 116.0(4) yes . . .
O8 C26 C27 124.2(4) yes . . .
C25 C26 C27 119.9(5) yes . . .
C22 C27 C26 122.3(4) yes . . .
C25 C28 C29 112.6(5) yes . . .
C28 C29 C30 121.0(5) yes . . .
C28 C29 C34 120.4(5) yes . . .
C30 C29 C34 118.6(5) yes . . .
O9 C30 C29 116.1(5) yes . . .
O9 C30 C31 123.6(5) yes . . .
C29 C30 C31 120.3(5) yes . . .
C30 C31 C32 122.3(5) yes . . .
C31 C32 C33 116.7(5) yes . . .
C31 C32 C35 121.5(5) yes . . .
C33 C32 C35 121.8(5) yes . . .
O10 C33 C32 114.8(5) yes . . .
O10 C33 C34 123.6(5) yes . . .
C32 C33 C34 121.6(5) yes . . .
C29 C34 C33 120.6(5) yes . . .
C1 C35 C32 111.9(4) yes . . .
O1 C36 C37 109.5(6) yes . . .
C36 C37 C38 121.7(6) yes . . .
C36 C37 C42 120.3(6) yes . . .
C38 C37 C42 117.9(6) yes . . .
C37 C38 C39 123.0(7) yes . . .
C38 C39 C40 117.8(9) yes . . .
C39 C40 C41 121.4(7) yes . . .
C40 C41 C42 120.3(7) yes . . .
C37 C42 C41 119.6(7) yes . . .
O3 C44 C45 110.5(4) yes . . .
C44 C45 C46 118.7(7) yes . . .
C44 C45 C50 123.0(6) yes . . .
C46 C45 C50 118.2(6) yes . . .
C45 C46 C47 120.5(7) yes . . .
C46 C47 C48 119.5(7) yes . . .
C47 C48 C49 120.9(7) yes . . .
C48 C49 C50 119.4(8) yes . . .
C45 C50 C49 121.5(7) yes . . .
O5 C52 C53 106.8(6) yes . . .
C52 C53 C54 121.7(6) yes . . .
C52 C53 C58 121.2(5) yes . . .
C54 C53 C58 117.1(7) yes . . .
C53 C54 C55 119.7(7) yes . . .
C54 C55 C56 119.1(7) yes . . .
C55 C56 C57 120.2(9) yes . . .
C56 C57 C58 121.0(9) yes . . .
C53 C58 C57 122.9(6) yes . . .
O8 C61 C62 106.5(5) yes . . .
C61 C62 C63 124.6(7) yes . . .
C61 C62 C67 117.5(8) yes . . .
C63 C62 C67 117.9(8) yes . . .
C62 C63 C64 122.3(10) yes . . .
C63 C64 C65 115.9(13) yes . . .
C64 C65 C66 124.2(11) yes . . .
C65 C66 C67 118.8(10) yes . . .
C62 C67 C66 120.7(10) yes . . .
O10 C69 C70 108.1(5) yes . . .
C69 C70 C71 122.8(5) yes . . .
C69 C70 C75 118.9(6) yes . . .
C71 C70 C75 118.3(5) yes . . .
C70 C71 C72 120.5(5) yes . . .
C71 C72 C73 120.4(7) yes . . .
C72 C73 C74 120.7(7) yes . . .
C73 C74 C75 120.1(6) yes . . .
C70 C75 C74 120.0(6) yes . . .
C76 C77 C78 113.2(13) yes . . .
C77 C78 C79 111.5(12) yes . . .
C78 C79 C80 111.9(12) yes . . .
C79 C80 C81 114.4(13) yes . . .
C2 C3 H3 119.081 no . . .
C4 C3 H3 119.066 no . . .
C1 C6 H6 119.369 no . . .
C5 C6 H6 119.369 no . . .
C4 C7 H7A 109.034 no . . .
C4 C7 H7B 109.026 no . . .
C8 C7 H7A 109.038 no . . .
C8 C7 H7B 109.039 no . . .
H7A C7 H7B 107.807 no . . .
C9 C10 H10 119.657 no . . .
C11 C10 H10 119.650 no . . .
C8 C13 H13 119.079 no . . .
C12 C13 H13 119.077 no . . .
C11 C14 H14A 109.394 no . . .
C11 C14 H14B 109.400 no . . .
C15 C14 H14A 109.386 no . . .
C15 C14 H14B 109.402 no . . .
H14A C14 H14B 108.013 no . . .
C16 C17 H17 119.832 no . . .
C18 C17 H17 119.827 no . . .
C15 C20 H20 119.580 no . . .
C19 C20 H20 119.572 no . . .
C18 C21 H21A 109.319 no . . .
C18 C21 H21B 109.324 no . . .
C22 C21 H21A 109.305 no . . .
C22 C21 H21B 109.315 no . . .
H21A C21 H21B 107.971 no . . .
C23 C24 H24 119.417 no . . .
C25 C24 H24 119.414 no . . .
C22 C27 H27 118.866 no . . .
C26 C27 H27 118.852 no . . .
C25 C28 H28A 109.070 no . . .
C25 C28 H28B 109.062 no . . .
C29 C28 H28A 109.068 no . . .
C29 C28 H28B 109.065 no . . .
H28A C28 H28B 107.814 no . . .
C30 C31 H31 118.848 no . . .
C32 C31 H31 118.849 no . . .
C29 C34 H34 119.704 no . . .
C33 C34 H34 119.715 no . . .
C1 C35 H35A 109.229 no . . .
C1 C35 H35B 109.228 no . . .
C32 C35 H35A 109.233 no . . .
C32 C35 H35B 109.229 no . . .
H35A C35 H35B 107.919 no . . .
O1 C36 H36A 109.780 no . . .
O1 C36 H36B 109.780 no . . .
C37 C36 H36A 109.774 no . . .
C37 C36 H36B 109.780 no . . .
H36A C36 H36B 108.227 no . . .
C37 C38 H38 118.530 no . . .
C39 C38 H38 118.514 no . . .
C38 C39 H39 121.082 no . . .
C40 C39 H39 121.079 no . . .
C39 C40 H40 119.324 no . . .
C41 C40 H40 119.322 no . . .
C40 C41 H41 119.849 no . . .
C42 C41 H41 119.848 no . . .
C37 C42 H42 120.187 no . . .
C41 C42 H42 120.188 no . . .
O2 C43 H43A 109.468 no . . .
O2 C43 H43B 109.470 no . . .
O2 C43 H43C 109.464 no . . .
H43A C43 H43B 109.470 no . . .
H43A C43 H43C 109.476 no . . .
H43B C43 H43C 109.479 no . . .
O3 C44 H44A 109.544 no . . .
O3 C44 H44B 109.534 no . . .
C45 C44 H44A 109.543 no . . .
C45 C44 H44B 109.536 no . . .
H44A C44 H44B 108.102 no . . .
C45 C46 H46 119.753 no . . .
C47 C46 H46 119.758 no . . .
C46 C47 H47 120.259 no . . .
C48 C47 H47 120.275 no . . .
C47 C48 H48 119.553 no . . .
C49 C48 H48 119.557 no . . .
C48 C49 H49 120.313 no . . .
C50 C49 H49 120.301 no . . .
C45 C50 H50 119.249 no . . .
C49 C50 H50 119.240 no . . .
O4 C51 H51A 109.477 no . . .
O4 C51 H51B 109.465 no . . .
O4 C51 H51C 109.471 no . . .
H51A C51 H51B 109.470 no . . .
H51A C51 H51C 109.477 no . . .
H51B C51 H51C 109.467 no . . .
O5 C52 H52A 110.360 no . . .
O5 C52 H52B 110.360 no . . .
C53 C52 H52A 110.351 no . . .
C53 C52 H52B 110.356 no . . .
H52A C52 H52B 108.596 no . . .
C53 C54 H54 120.165 no . . .
C55 C54 H54 120.159 no . . .
C54 C55 H55 120.442 no . . .
C56 C55 H55 120.439 no . . .
C55 C56 H56 119.891 no . . .
C57 C56 H56 119.888 no . . .
C56 C57 H57 119.500 no . . .
C58 C57 H57 119.493 no . . .
C53 C58 H58 118.567 no . . .
C57 C58 H58 118.562 no . . .
O6 C59 H59A 109.473 no . . .
O6 C59 H59B 109.461 no . . .
O6 C59 H59C 109.468 no . . .
H59A C59 H59B 109.477 no . . .
H59A C59 H59C 109.477 no . . .
H59B C59 H59C 109.470 no . . .
O7 C60 H60A 109.482 no . . .
O7 C60 H60B 109.474 no . . .
O7 C60 H60C 109.470 no . . .
H60A C60 H60B 109.475 no . . .
H60A C60 H60C 109.469 no . . .
H60B C60 H60C 109.457 no . . .
O8 C61 H61A 110.413 no . . .
O8 C61 H61B 110.420 no . . .
C62 C61 H61A 110.410 no . . .
C62 C61 H61B 110.421 no . . .
H61A C61 H61B 108.628 no . . .
C62 C63 H63 118.837 no . . .
C64 C63 H63 118.852 no . . .
C63 C64 H64 122.042 no . . .
C65 C64 H64 122.045 no . . .
C64 C65 H65 117.896 no . . .
C66 C65 H65 117.897 no . . .
C65 C66 H66 120.586 no . . .
C67 C66 H66 120.565 no . . .
C62 C67 H67 119.648 no . . .
C66 C67 H67 119.661 no . . .
O9 C68 H68A 109.465 no . . .
O9 C68 H68B 109.476 no . . .
O9 C68 H68C 109.481 no . . .
H68A C68 H68B 109.463 no . . .
H68A C68 H68C 109.472 no . . .
H68B C68 H68C 109.470 no . . .
O10 C69 H69A 110.094 no . . .
O10 C69 H69B 110.079 no . . .
C70 C69 H69A 110.089 no . . .
C70 C69 H69B 110.092 no . . .
H69A C69 H69B 108.422 no . . .
C70 C71 H71 119.756 no . . .
C72 C71 H71 119.748 no . . .
C71 C72 H72 119.812 no . . .
C73 C72 H72 119.812 no . . .
C72 C73 H73 119.671 no . . .
C74 C73 H73 119.671 no . . .
C73 C74 H74 119.939 no . . .
C75 C74 H74 119.939 no . . .
C70 C75 H75 120.010 no . . .
C74 C75 H75 120.025 no . . .
C77 C76 H76A 109.474 no . . .
C77 C76 H76B 109.474 no . . .
C77 C76 H76C 109.473 no . . .
H76A C76 H76B 109.467 no . . .
H76A C76 H76C 109.478 no . . .
H76B C76 H76C 109.461 no . . .
C76 C77 H77A 108.932 no . . .
C76 C77 H77B 108.929 no . . .
C78 C77 H77A 108.945 no . . .
C78 C77 H77B 108.939 no . . .
H77A C77 H77B 107.743 no . . .
C77 C78 H78A 109.314 no . . .
C77 C78 H78B 109.324 no . . .
C79 C78 H78A 109.338 no . . .
C79 C78 H78B 109.331 no . . .
H78A C78 H78B 107.972 no . . .
C78 C79 H79A 109.235 no . . .
C78 C79 H79B 109.232 no . . .
C80 C79 H79A 109.221 no . . .
C80 C79 H79B 109.227 no . . .
H79A C79 H79B 107.915 no . . .
C79 C80 H80A 108.664 no . . .
C79 C80 H80B 108.667 no . . .
C81 C80 H80A 108.663 no . . .
C81 C80 H80B 108.662 no . . .
H80A C80 H80B 107.600 no . . .
C80 C81 H81A 109.465 no . . .
C80 C81 H81B 109.474 no . . .
C80 C81 H81C 109.472 no . . .
H81A C81 H81B 109.466 no . . .
H81A C81 H81C 109.478 no . . .
H81B C81 H81C 109.472 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 O1 C36 C37 173.7(4) no . . . .
C36 O1 C2 C1 -157.8(5) no . . . .
C36 O1 C2 C3 23.4(7) no . . . .
C43 O2 C5 C4 161.0(4) no . . . .
C43 O2 C5 C6 -18.8(6) no . . . .
C9 O3 C44 C45 -171.0(4) no . . . .
C44 O3 C9 C8 179.7(5) no . . . .
C44 O3 C9 C10 0.5(7) no . . . .
C51 O4 C12 C11 -175.1(5) no . . . .
C51 O4 C12 C13 4.8(8) no . . . .
C16 O5 C52 C53 -175.5(3) no . . . .
C52 O5 C16 C15 -173.5(4) no . . . .
C52 O5 C16 C17 6.3(6) no . . . .
C59 O6 C19 C18 -179.6(4) no . . . .
C59 O6 C19 C20 -0.4(6) no . . . .
C60 O7 C23 C22 -166.2(6) no . . . .
C60 O7 C23 C24 15.6(9) no . . . .
C26 O8 C61 C62 175.1(5) no . . . .
C61 O8 C26 C25 -167.8(5) no . . . .
C61 O8 C26 C27 13.4(8) no . . . .
C68 O9 C30 C29 -162.0(5) no . . . .
C68 O9 C30 C31 18.5(8) no . . . .
C33 O10 C69 C70 -176.0(3) no . . . .
C69 O10 C33 C32 -179.9(4) no . . . .
C69 O10 C33 C34 1.0(6) no . . . .
C2 C1 C6 C5 1.5(6) no . . . .
C6 C1 C2 O1 -179.0(4) no . . . .
C6 C1 C2 C3 -0.1(6) no . . . .
C2 C1 C35 C32 -93.2(5) no . . . .
C35 C1 C2 O1 -2.3(6) no . . . .
C35 C1 C2 C3 176.6(4) no . . . .
C6 C1 C35 C32 83.4(5) no . . . .
C35 C1 C6 C5 -175.2(4) no . . . .
O1 C2 C3 C4 177.0(4) no . . . .
C1 C2 C3 C4 -1.8(6) no . . . .
C2 C3 C4 C5 2.3(6) no . . . .
C2 C3 C4 C7 -177.1(4) no . . . .
C3 C4 C5 O2 179.3(4) no . . . .
C3 C4 C5 C6 -0.9(6) no . . . .
C3 C4 C7 C8 93.1(5) no . . . .
C5 C4 C7 C8 -86.3(5) no . . . .
C7 C4 C5 O2 -1.3(6) no . . . .
C7 C4 C5 C6 178.5(4) no . . . .
O2 C5 C6 C1 178.8(4) no . . . .
C4 C5 C6 C1 -1.0(6) no . . . .
C4 C7 C8 C9 -95.4(5) no . . . .
C4 C7 C8 C13 85.0(5) no . . . .
C7 C8 C9 O3 1.1(7) no . . . .
C7 C8 C9 C10 -179.7(4) no . . . .
C7 C8 C13 C12 -179.0(4) no . . . .
C9 C8 C13 C12 1.4(7) no . . . .
C13 C8 C9 O3 -179.4(4) no . . . .
C13 C8 C9 C10 -0.2(7) no . . . .
O3 C9 C10 C11 177.9(4) no . . . .
C8 C9 C10 C11 -1.2(7) no . . . .
C9 C10 C11 C12 1.4(7) no . . . .
C9 C10 C11 C14 -175.7(4) no . . . .
C10 C11 C12 O4 179.7(4) no . . . .
C10 C11 C12 C13 -0.2(7) no . . . .
C10 C11 C14 C15 91.6(6) no . . . .
C12 C11 C14 C15 -85.4(5) no . . . .
C14 C11 C12 O4 -3.3(7) no . . . .
C14 C11 C12 C13 176.8(4) no . . . .
O4 C12 C13 C8 178.9(4) no . . . .
C11 C12 C13 C8 -1.2(8) no . . . .
C11 C14 C15 C16 -83.2(6) no . . . .
C11 C14 C15 C20 93.8(5) no . . . .
C14 C15 C16 O5 -2.3(6) no . . . .
C14 C15 C16 C17 177.9(4) no . . . .
C14 C15 C20 C19 -177.0(3) no . . . .
C16 C15 C20 C19 0.0(6) no . . . .
C20 C15 C16 O5 -179.3(4) no . . . .
C20 C15 C16 C17 1.0(6) no . . . .
O5 C16 C17 C18 179.0(3) no . . . .
C15 C16 C17 C18 -1.3(6) no . . . .
C16 C17 C18 C19 0.7(6) no . . . .
C16 C17 C18 C21 -177.6(4) no . . . .
C17 C18 C19 O6 179.5(4) no . . . .
C17 C18 C19 C20 0.2(6) no . . . .
C17 C18 C21 C22 89.6(5) no . . . .
C19 C18 C21 C22 -88.7(5) no . . . .
C21 C18 C19 O6 -2.2(6) no . . . .
C21 C18 C19 C20 178.5(4) no . . . .
O6 C19 C20 C15 -179.8(4) no . . . .
C18 C19 C20 C15 -0.6(6) no . . . .
C18 C21 C22 C23 -91.3(6) no . . . .
C18 C21 C22 C27 88.1(6) no . . . .
C21 C22 C23 O7 -0.5(8) no . . . .
C21 C22 C23 C24 177.7(5) no . . . .
C21 C22 C27 C26 -178.2(5) no . . . .
C23 C22 C27 C26 1.2(8) no . . . .
C27 C22 C23 O7 -179.9(5) no . . . .
C27 C22 C23 C24 -1.7(8) no . . . .
O7 C23 C24 C25 179.3(5) no . . . .
C22 C23 C24 C25 1.2(9) no . . . .
C23 C24 C25 C26 -0.1(8) no . . . .
C23 C24 C25 C28 -178.6(5) no . . . .
C24 C25 C26 O8 -179.3(5) no . . . .
C24 C25 C26 C27 -0.4(8) no . . . .
C24 C25 C28 C29 83.7(6) no . . . .
C26 C25 C28 C29 -94.7(6) no . . . .
C28 C25 C26 O8 -0.8(8) no . . . .
C28 C25 C26 C27 178.0(5) no . . . .
O8 C26 C27 C22 178.6(5) no . . . .
C25 C26 C27 C22 -0.2(8) no . . . .
C25 C28 C29 C30 -89.1(5) no . . . .
C25 C28 C29 C34 88.7(6) no . . . .
C28 C29 C30 O9 -1.5(6) no . . . .
C28 C29 C30 C31 177.9(4) no . . . .
C28 C29 C34 C33 -177.2(4) no . . . .
C30 C29 C34 C33 0.6(7) no . . . .
C34 C29 C30 O9 -179.3(4) no . . . .
C34 C29 C30 C31 0.1(7) no . . . .
O9 C30 C31 C32 178.1(4) no . . . .
C29 C30 C31 C32 -1.3(7) no . . . .
C30 C31 C32 C33 1.7(7) no . . . .
C30 C31 C32 C35 -176.8(4) no . . . .
C31 C32 C33 O10 179.9(4) no . . . .
C31 C32 C33 C34 -1.0(6) no . . . .
C31 C32 C35 C1 93.9(5) no . . . .
C33 C32 C35 C1 -84.5(6) no . . . .
C35 C32 C33 O10 -1.6(6) no . . . .
C35 C32 C33 C34 177.5(4) no . . . .
O10 C33 C34 C29 178.9(4) no . . . .
C32 C33 C34 C29 -0.2(7) no . . . .
O1 C36 C37 C38 62.9(8) no . . . .
O1 C36 C37 C42 -114.5(7) no . . . .
C36 C37 C38 C39 -178.4(7) no . . . .
C36 C37 C42 C41 178.3(6) no . . . .
C38 C37 C42 C41 0.8(10) no . . . .
C42 C37 C38 C39 -1.0(11) no . . . .
C37 C38 C39 C40 0.6(13) no . . . .
C38 C39 C40 C41 -0.0(13) no . . . .
C39 C40 C41 C42 -0.1(13) no . . . .
C40 C41 C42 C37 -0.2(12) no . . . .
O3 C44 C45 C46 66.7(7) no . . . .
O3 C44 C45 C50 -117.6(6) no . . . .
C44 C45 C46 C47 175.7(5) no . . . .
C44 C45 C50 C49 -175.6(5) no . . . .
C46 C45 C50 C49 0.2(9) no . . . .
C50 C45 C46 C47 -0.2(9) no . . . .
C45 C46 C47 C48 -1.4(10) no . . . .
C46 C47 C48 C49 3.0(11) no . . . .
C47 C48 C49 C50 -3.0(11) no . . . .
C48 C49 C50 C45 1.4(10) no . . . .
O5 C52 C53 C54 118.9(5) no . . . .
O5 C52 C53 C58 -59.7(6) no . . . .
C52 C53 C54 C55 -179.6(5) no . . . .
C52 C53 C58 C57 179.2(5) no . . . .
C54 C53 C58 C57 0.5(9) no . . . .
C58 C53 C54 C55 -0.9(9) no . . . .
C53 C54 C55 C56 1.3(11) no . . . .
C54 C55 C56 C57 -1.3(11) no . . . .
C55 C56 C57 C58 1.0(11) no . . . .
C56 C57 C58 C53 -0.6(11) no . . . .
O8 C61 C62 C63 -94.3(7) no . . . .
O8 C61 C62 C67 84.2(7) no . . . .
C61 C62 C63 C64 179.5(6) no . . . .
C61 C62 C67 C66 -177.9(6) no . . . .
C63 C62 C67 C66 0.7(10) no . . . .
C67 C62 C63 C64 1.1(10) no . . . .
C62 C63 C64 C65 -0.4(13) no . . . .
C63 C64 C65 C66 -2.1(14) no . . . .
C64 C65 C66 C67 3.9(14) no . . . .
C65 C66 C67 C62 -3.1(12) no . . . .
O10 C69 C70 C71 -29.2(6) no . . . .
O10 C69 C70 C75 151.5(4) no . . . .
C69 C70 C71 C72 -177.5(5) no . . . .
C69 C70 C75 C74 178.0(5) no . . . .
C71 C70 C75 C74 -1.3(9) no . . . .
C75 C70 C71 C72 1.7(9) no . . . .
C70 C71 C72 C73 -0.4(10) no . . . .
C71 C72 C73 C74 -1.5(11) no . . . .
C72 C73 C74 C75 1.9(12) no . . . .
C73 C74 C75 C70 -0.5(12) no . . . .
C76 C77 C78 C79 -159.7(13) no . . . .
C77 C78 C79 C80 -175.0(13) no . . . .
C78 C79 C80 C81 -172.2(13) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C31 3.493(9) no . .
O1 C32 3.512(9) no . .
O1 C35 2.801(9) no . .
O1 C38 2.939(9) no . .
O1 C42 3.368(8) no . .
O2 C7 2.835(8) no . .
O2 C8 3.436(9) no . .
O2 C13 3.262(7) no . .
O3 C3 3.515(8) no . .
O3 C4 3.555(9) no . .
O3 C7 2.816(8) no . .
O3 C46 3.008(8) no . .
O3 C50 3.471(10) no . .
O4 C14 2.777(9) no . .
O4 C15 3.373(8) no . .
O4 C20 3.258(8) no . .
O5 C10 3.177(8) no . .
O5 C11 3.330(8) no . .
O5 C14 2.787(7) no . .
O5 C54 3.450(9) no . .
O5 C58 2.912(10) no . .
O6 C21 2.815(8) no . .
O6 C22 3.453(9) no . .
O6 C27 3.341(9) no . .
O7 C17 3.327(10) no . .
O7 C18 3.468(9) no . .
O7 C21 2.803(7) no . .
O8 C28 2.793(7) no . .
O8 C29 3.534(8) no . .
O8 C34 3.456(9) no . .
O8 C63 3.211(13) no . .
O8 C67 3.079(11) no . .
O9 C24 3.258(8) no . .
O9 C25 3.435(8) no . .
O9 C28 2.790(8) no . .
O10 C1 3.342(8) no . .
O10 C6 3.133(8) no . .
O10 C35 2.769(8) no . .
O10 C71 2.778(8) no . .
C1 C4 2.821(8) no . .
C1 C31 3.396(9) no . .
C1 C33 3.321(9) no . .
C1 C36 3.572(11) no . .
C2 C5 2.773(7) no . .
C2 C32 3.384(9) no . .
C3 C6 2.748(9) no . .
C3 C8 3.395(8) no . .
C3 C36 2.884(8) no . .
C4 C9 3.423(8) no . .
C4 C13 3.335(7) no . .
C5 C8 3.360(8) no . .
C6 C32 3.288(9) no . .
C6 C33 3.566(9) no . .
C6 C43 2.798(7) no . .
C8 C11 2.830(8) no . .
C9 C12 2.771(8) no . .
C10 C13 2.753(9) no . .
C10 C15 3.358(10) no . .
C10 C44 2.774(8) no . .
C11 C16 3.297(8) no . .
C11 C20 3.374(10) no . .
C12 C15 3.315(9) no . .
C13 C51 2.841(9) no . .
C15 C18 2.813(9) no . .
C16 C19 2.769(9) no . .
C17 C20 2.770(8) no . .
C17 C22 3.327(9) no . .
C17 C52 2.853(10) no . .
C18 C23 3.359(10) no . .
C18 C27 3.336(10) no . .
C19 C22 3.360(10) no . .
C20 C59 2.800(12) no . .
C22 C25 2.827(7) no . .
C23 C26 2.778(10) no . .
C24 C27 2.749(7) no . .
C24 C29 3.291(8) no . .
C24 C60 2.824(11) no . .
C25 C30 3.365(10) no . .
C25 C34 3.342(8) no . .
C26 C29 3.416(8) no . .
C27 C61 2.852(11) no . .
C29 C32 2.830(9) no . .
C30 C33 2.761(8) no . .
C31 C34 2.755(8) no . .
C31 C68 2.852(10) no . .
C34 C69 2.852(8) no . .
C37 C40 2.739(10) no . .
C38 C41 2.694(11) no . .
C39 C42 2.729(13) no . .
C44 C54 3.566(11) no . .
C44 C55 3.564(12) no . .
C45 C48 2.759(10) no . .
C45 C55 3.369(11) no . .
C46 C49 2.735(13) no . .
C47 C50 2.733(11) no . .
C50 C55 3.516(12) no . .
C53 C56 2.790(13) no . .
C54 C57 2.755(13) no . .
C55 C58 2.738(10) no . .
C62 C65 2.738(14) no . .
C63 C66 2.718(15) no . .
C64 C67 2.743(19) no . .
C70 C73 2.762(10) no . .
C71 C74 2.733(10) no . .
C72 C75 2.735(11) no . .
O3 C57 3.566(12) no . 2_566
O7 C48 3.528(10) no . 1_655
C13 C73 3.441(12) no . 2_567
C18 C58 3.527(9) no . 2_666
C19 C57 3.526(9) no . 2_666
C19 C58 3.532(9) no . 2_666
C28 C71 3.456(9) no . 2_577
C29 C71 3.521(10) no . 2_577
C48 O7 3.528(10) no . 1_455
C57 O3 3.566(12) no . 2_566
C57 C19 3.526(9) no . 2_666
C58 C18 3.527(9) no . 2_666
C58 C19 3.532(9) no . 2_666
C71 C28 3.456(9) no . 2_577
C71 C29 3.521(10) no . 2_577
C73 C13 3.441(12) no . 2_567
O1 H3 2.6461 no . .
O1 H31 2.9500 no . .
O1 H35A 2.4248 no . .
O1 H38 2.8285 no . .
O1 H42 3.5592 no . .
O2 H6 2.6099 no . .
O2 H7A 2.5159 no . .
O2 H13 2.6195 no . .
O3 H3 2.9498 no . .
O3 H7B 2.4327 no . .
O3 H10 2.6431 no . .
O3 H46 2.8744 no . .
O4 H13 2.6357 no . .
O4 H14B 2.4575 no . .
O4 H20 2.7209 no . .
O5 H10 2.6434 no . .
O5 H14A 2.4957 no . .
O5 H17 2.6566 no . .
O5 H44B 3.5410 no . .
O5 H58 2.7763 no . .
O6 H20 2.6344 no . .
O6 H21A 2.4784 no . .
O6 H27 2.7364 no . .
O7 H17 2.7237 no . .
O7 H21B 2.4399 no . .
O7 H24 2.6374 no . .
O8 H27 2.6490 no . .
O8 H28B 2.4049 no . .
O8 H34 2.8561 no . .
O8 H63 3.3167 no . .
O8 H67 3.0952 no . .
O9 H24 2.6012 no . .
O9 H28A 2.4432 no . .
O9 H31 2.6195 no . .
O10 H6 2.5099 no . .
O10 H34 2.6437 no . .
O10 H35B 2.4663 no . .
O10 H43A 3.5255 no . .
O10 H71 2.4854 no . .
C1 H3 3.2646 no . .
C1 H31 3.4722 no . .
C2 H6 3.2469 no . .
C2 H31 3.5833 no . .
C2 H35A 2.6350 no . .
C2 H35B 3.2759 no . .
C2 H36A 2.5792 no . .
C2 H36B 2.6585 no . .
C3 H7A 3.2643 no . .
C3 H7B 2.6195 no . .
C3 H36A 2.8875 no . .
C3 H36B 2.7745 no . .
C4 H6 3.2686 no . .
C4 H13 3.3378 no . .
C5 H3 3.2378 no . .
C5 H7A 2.6728 no . .
C5 H7B 3.3082 no . .
C5 H13 3.3273 no . .
C5 H43A 2.5293 no . .
C5 H43B 3.2000 no . .
C5 H43C 2.7321 no . .
C6 H35A 3.3015 no . .
C6 H35B 2.6582 no . .
C6 H43A 2.6502 no . .
C6 H43C 2.8142 no . .
C7 H3 2.6672 no . .
C7 H13 2.6773 no . .
C8 H3 3.4524 no . .
C8 H10 3.2818 no . .
C9 H3 3.5800 no . .
C9 H7A 3.2583 no . .
C9 H7B 2.6157 no . .
C9 H13 3.2372 no . .
C9 H44A 2.6814 no . .
C9 H44B 2.5632 no . .
C10 H14A 2.6156 no . .
C10 H14B 3.2739 no . .
C10 H44A 2.8033 no . .
C10 H44B 2.5693 no . .
C11 H13 3.2550 no . .
C11 H20 3.4422 no . .
C12 H10 3.2432 no . .
C12 H14A 3.2932 no . .
C12 H14B 2.6642 no . .
C12 H20 3.4788 no . .
C12 H51A 3.2201 no . .
C12 H51B 2.6252 no . .
C12 H51C 2.6678 no . .
C13 H7A 2.6546 no . .
C13 H7B 3.2944 no . .
C13 H51B 2.7652 no . .
C13 H51C 2.7915 no . .
C14 H10 2.6721 no . .
C14 H20 2.6726 no . .
C15 H10 3.4281 no . .
C15 H17 3.2733 no . .
C16 H10 3.4331 no . .
C16 H14A 2.6861 no . .
C16 H14B 3.3110 no . .
C16 H20 3.2493 no . .
C16 H52A 2.7006 no . .
C16 H52B 2.6442 no . .
C17 H21A 3.2742 no . .
C17 H21B 2.6117 no . .
C17 H52A 2.8950 no . .
C17 H52B 2.7130 no . .
C18 H20 3.2677 no . .
C18 H27 3.3688 no . .
C19 H17 3.2581 no . .
C19 H21A 2.6726 no . .
C19 H21B 3.3044 no . .
C19 H27 3.4137 no . .
C19 H59A 3.2046 no . .
C19 H59B 2.5721 no . .
C19 H59C 2.6781 no . .
C20 H14A 3.2745 no . .
C20 H14B 2.6158 no . .
C20 H59B 2.6281 no . .
C20 H59C 2.8344 no . .
C21 H17 2.6582 no . .
C21 H27 2.6747 no . .
C22 H17 3.3663 no . .
C22 H24 3.2787 no . .
C23 H17 3.4004 no . .
C23 H21A 3.2734 no . .
C23 H21B 2.6240 no . .
C23 H27 3.2345 no . .
C23 H60A 2.6029 no . .
C23 H60B 2.6536 no . .
C23 H60C 3.2061 no . .
C24 H28A 2.6294 no . .
C24 H28B 3.2754 no . .
C24 H60A 2.8013 no . .
C24 H60B 2.7120 no . .
C25 H27 3.2635 no . .
C25 H34 3.3823 no . .
C26 H24 3.2479 no . .
C26 H28A 3.2656 no . .
C26 H28B 2.6214 no . .
C26 H34 3.4796 no . .
C26 H61A 2.6250 no . .
C26 H61B 2.6883 no . .
C27 H21A 2.6459 no . .
C27 H21B 3.2833 no . .
C27 H61A 2.8173 no . .
C27 H61B 2.7842 no . .
C28 H24 2.6496 no . .
C28 H34 2.6717 no . .
C29 H24 3.2860 no . .
C29 H31 3.2594 no . .
C30 H24 3.2804 no . .
C30 H28A 2.6480 no . .
C30 H28B 3.2936 no . .
C30 H34 3.2525 no . .
C30 H68A 3.1903 no . .
C30 H68B 2.5483 no . .
C30 H68C 2.7224 no . .
C31 H35A 2.6227 no . .
C31 H35B 3.2679 no . .
C31 H68B 2.7369 no . .
C31 H68C 2.8624 no . .
C32 H6 3.3077 no . .
C32 H34 3.2887 no . .
C33 H6 3.2720 no . .
C33 H31 3.2389 no . .
C33 H35A 3.3025 no . .
C33 H35B 2.6679 no . .
C33 H69A 2.6966 no . .
C33 H69B 2.6462 no . .
C34 H28A 3.2756 no . .
C34 H28B 2.6295 no . .
C34 H69A 2.8552 no . .
C34 H69B 2.7448 no . .
C35 H6 2.6748 no . .
C35 H31 2.6804 no . .
C36 H3 2.6243 no . .
C36 H35A 3.5876 no . .
C36 H38 2.6165 no . .
C36 H42 2.6680 no . .
C36 H46 3.3863 no . .
C36 H47 3.4442 no . .
C37 H39 3.2320 no . .
C37 H41 3.2535 no . .
C37 H47 3.4717 no . .
C38 H31 3.5113 no . .
C38 H36A 3.2747 no . .
C38 H36B 2.7370 no . .
C38 H40 3.2078 no . .
C38 H42 3.1881 no . .
C38 H68C 3.3007 no . .
C39 H41 3.1947 no . .
C39 H68C 3.5633 no . .
C40 H38 3.2003 no . .
C40 H42 3.2026 no . .
C41 H39 3.1963 no . .
C42 H36A 2.5589 no . .
C42 H36B 3.1681 no . .
C42 H38 3.1863 no . .
C42 H40 3.2072 no . .
C43 H6 2.4877 no . .
C43 H13 3.3172 no . .
C44 H10 2.4438 no . .
C44 H46 2.6165 no . .
C44 H50 2.6842 no . .
C45 H47 3.2664 no . .
C45 H49 3.2442 no . .
C45 H55 3.2441 no . .
C46 H3 3.4385 no . .
C46 H36B 2.9219 no . .
C46 H44A 3.2831 no . .
C46 H44B 2.6873 no . .
C46 H48 3.2287 no . .
C46 H50 3.2141 no . .
C46 H55 3.4536 no . .
C47 H36B 3.0873 no . .
C47 H49 3.2137 no . .
C48 H46 3.2220 no . .
C48 H50 3.2215 no . .
C49 H47 3.2175 no . .
C49 H55 3.4959 no . .
C50 H44A 2.5859 no . .
C50 H44B 3.1533 no . .
C50 H46 3.2155 no . .
C50 H48 3.2235 no . .
C50 H55 3.2586 no . .
C50 H56 3.5721 no . .
C51 H13 2.5245 no . .
C52 H10 3.5692 no . .
C52 H17 2.5508 no . .
C52 H54 2.7166 no . .
C52 H58 2.6421 no . .
C53 H10 3.3968 no . .
C53 H44B 3.0803 no . .
C53 H55 3.3041 no . .
C53 H57 3.2430 no . .
C54 H44B 2.7950 no . .
C54 H52A 3.1856 no . .
C54 H52B 2.6002 no . .
C54 H56 3.2791 no . .
C54 H58 3.2385 no . .
C55 H44B 3.1269 no . .
C55 H57 3.2266 no . .
C56 H44A 3.5617 no . .
C56 H50 3.5330 no . .
C56 H54 3.2780 no . .
C56 H58 3.1893 no . .
C57 H55 3.2242 no . .
C58 H10 3.5043 no . .
C58 H44B 3.5648 no . .
C58 H52A 2.7722 no . .
C58 H52B 3.3084 no . .
C58 H54 3.2418 no . .
C58 H56 3.2003 no . .
C59 H20 2.4819 no . .
C60 H24 2.5210 no . .
C61 H27 2.5455 no . .
C61 H63 2.6673 no . .
C61 H67 2.5972 no . .
C62 H64 3.2786 no . .
C62 H66 3.2752 no . .
C63 H61A 2.6435 no . .
C63 H61B 3.2385 no . .
C63 H65 3.2259 no . .
C63 H67 3.1787 no . .
C64 H66 3.1952 no . .
C65 H63 3.2167 no . .
C65 H67 3.1850 no . .
C66 H64 3.2000 no . .
C66 H75 3.4388 no . .
C67 H61A 3.2604 no . .
C67 H61B 2.5892 no . .
C67 H63 3.1827 no . .
C67 H65 3.1877 no . .
C67 H69B 3.3722 no . .
C67 H75 3.5770 no . .
C68 H31 2.5576 no . .
C68 H38 3.5514 no . .
C69 H6 3.3622 no . .
C69 H34 2.5465 no . .
C69 H43A 3.5769 no . .
C69 H71 2.7048 no . .
C69 H75 2.6370 no . .
C70 H6 3.2890 no . .
C70 H43A 3.3146 no . .
C70 H43C 3.2715 no . .
C70 H72 3.2498 no . .
C70 H74 3.2611 no . .
C71 H6 3.0606 no . .
C71 H43C 3.1194 no . .
C71 H69A 2.9991 no . .
C71 H69B 3.2880 no . .
C71 H73 3.2249 no . .
C71 H75 3.2316 no . .
C72 H43C 3.2580 no . .
C72 H74 3.1961 no . .
C73 H43C 3.5136 no . .
C73 H71 3.2202 no . .
C73 H75 3.2307 no . .
C74 H72 3.1955 no . .
C75 H43A 3.5246 no . .
C75 H43C 3.4973 no . .
C75 H66 3.4377 no . .
C75 H69A 2.9351 no . .
C75 H69B 2.6002 no . .
C75 H71 3.2309 no . .
C75 H73 3.2354 no . .
C76 H78A 2.8597 no . .
C76 H78B 2.5701 no . .
C77 H79A 2.6032 no . .
C77 H79B 2.6756 no . .
C78 H76A 2.5567 no . .
C78 H76B 3.2966 no . .
C78 H76C 2.9347 no . .
C78 H80A 2.6598 no . .
C78 H80B 2.5443 no . .
C79 H77A 2.7864 no . .
C79 H77B 2.4956 no . .
C79 H81A 2.6036 no . .
C79 H81B 3.2788 no . .
C79 H81C 2.7574 no . .
C80 H78A 2.5916 no . .
C80 H78B 2.6623 no . .
C81 H79A 2.7152 no . .
C81 H79B 2.6039 no . .
H3 H7A 3.5048 no . .
H3 H7B 2.4242 no . .
H3 H36A 2.5890 no . .
H3 H36B 2.2661 no . .
H3 H46 2.9246 no . .
H6 H35A 3.5584 no . .
H6 H35B 2.4906 no . .
H6 H43A 2.2864 no . .
H6 H43B 3.4606 no . .
H6 H43C 2.2806 no . .
H6 H71 2.7887 no . .
H7A H13 2.4950 no . .
H7B H13 3.5577 no . .
H10 H14A 2.4295 no . .
H10 H14B 3.5207 no . .
H10 H44A 2.3430 no . .
H10 H44B 2.0784 no . .
H13 H43A 3.5108 no . .
H13 H43B 3.1623 no . .
H13 H51A 3.4975 no . .
H13 H51B 2.3207 no . .
H13 H51C 2.3156 no . .
H14A H20 3.5124 no . .
H14A H58 3.4991 no . .
H14B H20 2.4203 no . .
H17 H21A 3.5219 no . .
H17 H21B 2.4284 no . .
H17 H52A 2.4887 no . .
H17 H52B 2.2166 no . .
H20 H51A 3.5600 no . .
H20 H59A 3.4451 no . .
H20 H59B 2.1436 no . .
H20 H59C 2.3942 no . .
H21A H27 2.4736 no . .
H21B H27 3.5415 no . .
H24 H28A 2.4693 no . .
H24 H28B 3.5382 no . .
H24 H60A 2.4423 no . .
H24 H60B 2.1865 no . .
H24 H60C 3.4861 no . .
H27 H61A 2.4279 no . .
H27 H61B 2.2682 no . .
H28A H34 3.5334 no . .
H28B H34 2.4562 no . .
H31 H35A 2.4346 no . .
H31 H35B 3.5146 no . .
H31 H38 3.0871 no . .
H31 H68A 3.5332 no . .
H31 H68B 2.3657 no . .
H31 H68C 2.3583 no . .
H34 H67 3.5317 no . .
H34 H69A 2.4111 no . .
H34 H69B 2.2776 no . .
H35B H71 2.9190 no . .
H36A H38 3.5534 no . .
H36A H42 2.3481 no . .
H36B H38 2.6468 no . .
H36B H42 3.3737 no . .
H36B H46 2.3991 no . .
H36B H47 2.7190 no . .
H38 H39 2.3220 no . .
H38 H68C 2.6417 no . .
H39 H40 2.3170 no . .
H39 H68C 3.1963 no . .
H40 H41 2.2589 no . .
H41 H42 2.3379 no . .
H43A H51C 3.5321 no . .
H43A H69B 3.3258 no . .
H43B H51C 3.0923 no . .
H43C H71 3.4621 no . .
H44A H46 3.5602 no . .
H44A H50 2.3850 no . .
H44B H46 2.6106 no . .
H44B H50 3.3800 no . .
H44B H54 2.9913 no . .
H44B H55 3.5150 no . .
H46 H47 2.3497 no . .
H47 H48 2.2905 no . .
H48 H49 2.3176 no . .
H49 H50 2.3157 no . .
H50 H56 3.2949 no . .
H52A H54 3.3972 no . .
H52A H58 2.7018 no . .
H52B H54 2.4097 no . .
H52B H58 3.5858 no . .
H54 H55 2.3705 no . .
H55 H56 2.3481 no . .
H56 H57 2.2795 no . .
H57 H58 2.2775 no . .
H61A H63 2.4710 no . .
H61A H67 3.5010 no . .
H61B H63 3.5112 no . .
H61B H67 2.4017 no . .
H63 H64 2.4041 no . .
H64 H65 2.2923 no . .
H65 H66 2.2384 no . .
H66 H67 2.3529 no . .
H66 H69A 3.5722 no . .
H66 H75 2.7435 no . .
H67 H69B 2.8046 no . .
H67 H75 3.0230 no . .
H69A H71 3.1091 no . .
H69A H75 3.0033 no . .
H69B H71 3.5645 no . .
H69B H75 2.4166 no . .
H71 H72 2.3260 no . .
H72 H73 2.2890 no . .
H73 H74 2.2919 no . .
H74 H75 2.3446 no . .
H76A H77A 2.5526 no . .
H76A H77B 2.8379 no . .
H76A H78A 2.6272 no . .
H76A H78B 2.4689 no . .
H76B H77A 2.2400 no . .
H76B H77B 2.5364 no . .
H76B H78A 3.5334 no . .
H76B H78B 3.5021 no . .
H76C H77A 2.8310 no . .
H76C H77B 2.2494 no . .
H76C H78A 3.4819 no . .
H76C H78B 2.7264 no . .
H77A H78A 2.2252 no . .
H77A H78B 2.8100 no . .
H77A H79A 2.5951 no . .
H77A H79B 3.1859 no . .
H77B H78A 2.8085 no . .
H77B H78B 2.4551 no . .
H77B H79A 2.6275 no . .
H77B H79B 2.3647 no . .
H78A H79A 2.3767 no . .
H78A H79B 2.8406 no . .
H78A H80A 2.4473 no . .
H78A H80B 2.7494 no . .
H78B H79A 2.8404 no . .
H78B H79B 2.3194 no . .
H78B H80A 3.0367 no . .
H78B H80B 2.4007 no . .
H79A H80A 2.2522 no . .
H79A H80B 2.7959 no . .
H79A H81A 2.4947 no . .
H79A H81B 3.5266 no . .
H79A H81C 3.1664 no . .
H79B H80A 2.7967 no . .
H79B H80B 2.3448 no . .
H79B H81A 2.7554 no . .
H79B H81B 3.5292 no . .
H79B H81C 2.5444 no . .
H80A H81A 2.4033 no . .
H80A H81B 2.2592 no . .
H80A H81C 2.8238 no . .
H80B H81A 2.8272 no . .
H80B H81B 2.3843 no . .
H80B H81C 2.2752 no . .
O1 H76A 3.2820 no . .
O2 H43B 2.7442 no . 2_567
O2 H51B 3.4009 no . 2_567
O2 H80A 3.2970 no . .
O3 H21A 3.1491 no . 1_455
O3 H56 3.2901 no . 2_566
O3 H57 2.8416 no . 2_566
O3 H77A 3.2950 no . .
O4 H79A 3.4951 no . .
O4 H81A 3.1144 no . .
O5 H52A 3.5764 no . 2_666
O5 H77B 3.3062 no . .
O6 H7A 3.5844 no . 1_655
O6 H7B 2.8947 no . 1_655
O6 H57 3.1821 no . 2_666
O6 H81A 3.5286 no . .
O6 H81C 3.1693 no . .
O7 H48 3.4304 no . 1_655
O7 H76C 3.5592 no . .
O7 H77B 3.4710 no . .
O8 H80B 3.5294 no . .
O8 H81C 3.4084 no . .
O9 H76C 3.5605 no . .
O9 H78B 3.5015 no . .
O10 H80B 3.4294 no . .
C1 H61A 3.2661 no . 1_455
C1 H63 3.3368 no . 1_455
C1 H78A 3.1201 no . .
C2 H61A 3.1534 no . 1_455
C2 H78A 2.9895 no . .
C3 H21A 3.5458 no . 1_455
C3 H27 3.2743 no . 1_455
C3 H61A 3.1415 no . 1_455
C3 H78A 3.0790 no . .
C4 H27 3.5846 no . 1_455
C4 H61A 3.2905 no . 1_455
C4 H78A 3.2713 no . .
C5 H61A 3.3686 no . 1_455
C5 H78A 3.3801 no . .
C5 H80A 3.1681 no . .
C6 H61A 3.3459 no . 1_455
C6 H63 3.4464 no . 1_455
C6 H78A 3.3158 no . .
C6 H80A 3.2266 no . .
C7 H21A 3.5254 no . 1_455
C7 H59A 3.3423 no . 1_455
C7 H74 3.5165 no . 2_567
C8 H73 3.3232 no . 2_567
C8 H74 3.5072 no . 2_567
C8 H79A 3.5617 no . .
C9 H56 3.1970 no . 2_566
C9 H73 3.5217 no . 2_567
C9 H77A 3.1324 no . .
C10 H50 3.5557 no . 2_566
C10 H56 3.4836 no . 2_566
C10 H73 3.4907 no . 2_567
C10 H77A 3.2324 no . .
C10 H79A 3.4941 no . .
C11 H73 3.2847 no . 2_567
C11 H79A 3.1380 no . .
C12 H73 3.0427 no . 2_567
C12 H79A 2.9765 no . .
C12 H81A 3.5851 no . .
C13 H73 3.0463 no . 2_567
C13 H79A 3.2080 no . .
C14 H40 3.3498 no . 1_645
C14 H49 3.4263 no . 2_566
C14 H52A 3.3801 no . 2_666
C15 H52A 3.3652 no . 2_666
C15 H58 3.2049 no . 2_666
C15 H79A 3.2785 no . .
C16 H52A 3.5304 no . 2_666
C16 H58 2.9317 no . 2_666
C16 H77B 3.1209 no . .
C16 H79A 3.5140 no . .
C16 H79B 3.5581 no . .
C17 H58 2.7485 no . 2_666
C17 H77B 3.0043 no . .
C17 H79B 3.2644 no . .
C18 H57 3.0994 no . 2_666
C18 H58 2.8862 no . 2_666
C18 H79B 3.0255 no . .
C19 H57 3.1459 no . 2_666
C19 H58 3.1563 no . 2_666
C19 H79B 3.1099 no . .
C19 H81A 3.4938 no . .
C19 H81C 3.5016 no . .
C20 H58 3.2986 no . 2_666
C20 H79A 3.3663 no . .
C20 H79B 3.4313 no . .
C20 H81A 3.3209 no . .
C21 H3 3.4884 no . 1_655
C21 H7B 3.5510 no . 1_655
C21 H57 3.2294 no . 2_666
C22 H3 3.5336 no . 1_655
C22 H36A 3.0513 no . 1_655
C22 H79B 3.0911 no . .
C23 H36A 3.2432 no . 1_655
C23 H42 3.5375 no . 1_655
C23 H77B 3.5893 no . .
C23 H79B 3.3746 no . .
C24 H36A 3.3474 no . 1_655
C24 H42 2.8667 no . 1_655
C24 H78B 3.3505 no . .
C25 H36A 3.2569 no . 1_655
C25 H42 2.9561 no . 1_655
C25 H78B 3.4819 no . .
C26 H36A 3.0226 no . 1_655
C26 H79B 3.5551 no . .
C26 H80B 3.4353 no . .
C26 H81C 3.3811 no . .
C27 H3 3.3422 no . 1_655
C27 H36A 2.9059 no . 1_655
C27 H79B 3.1890 no . .
C27 H81C 3.1423 no . .
C28 H42 3.2881 no . 1_655
C28 H64 3.5639 no . 2_677
C28 H71 2.9348 no . 2_577
C29 H69A 3.3064 no . 2_577
C29 H71 3.1418 no . 2_577
C29 H78B 3.1378 no . .
C29 H80B 3.4154 no . .
C30 H69A 3.1721 no . 2_577
C30 H78B 2.9508 no . .
C31 H69A 2.9724 no . 2_577
C31 H76A 3.4009 no . .
C31 H78B 3.1146 no . .
C32 H69A 2.9451 no . 2_577
C32 H78A 3.5364 no . .
C32 H78B 3.4354 no . .
C33 H69A 3.0513 no . 2_577
C33 H78B 3.5749 no . .
C33 H80B 3.0744 no . .
C34 H69A 3.2332 no . 2_577
C34 H78B 3.4445 no . .
C34 H80B 2.8576 no . .
C35 H63 3.4188 no . 1_455
C37 H65 3.1389 no . 2_577
C38 H60C 3.5545 no . 2_576
C38 H65 3.3226 no . 2_577
C39 H54 3.5552 no . 2_576
C39 H60C 3.2057 no . 2_576
C39 H65 3.3673 no . 2_577
C40 H14B 3.4030 no . 1_465
C40 H48 3.4380 no . 2_476
C40 H49 3.3434 no . 2_476
C40 H60C 3.2405 no . 2_576
C40 H65 3.1685 no . 2_577
C41 H48 2.9801 no . 2_476
C41 H49 3.2812 no . 2_476
C41 H65 2.9415 no . 2_577
C42 H64 3.4151 no . 2_577
C42 H65 2.9125 no . 2_577
C43 H13 3.3382 no . 2_567
C43 H43B 3.0512 no . 2_567
C43 H51B 3.0831 no . 2_567
C43 H80A 3.0896 no . .
C44 H57 3.1128 no . 2_566
C44 H77A 3.5163 no . .
C45 H21A 3.3967 no . 1_455
C45 H21B 3.0958 no . 1_455
C45 H57 3.3219 no . 2_566
C46 H21A 3.5424 no . 1_455
C46 H21B 3.1242 no . 1_455
C46 H76B 3.4620 no . .
C47 H21B 3.0992 no . 1_455
C48 H21B 3.0549 no . 1_455
C48 H41 3.2902 no . 2_476
C48 H60A 3.5612 no . 2_576
C48 H60C 3.4792 no . 1_455
C49 H14A 3.5349 no . 2_566
C49 H21B 2.9848 no . 1_455
C49 H41 3.2774 no . 2_476
C50 H21B 3.0098 no . 1_455
C50 H57 3.2754 no . 2_566
C51 H43C 3.1713 no . 2_567
C51 H81A 3.1507 no . .
C52 H39 3.5418 no . 2_576
C52 H40 3.3962 no . 2_576
C52 H77B 3.4663 no . .
C53 H39 3.5588 no . 2_576
C54 H39 3.1009 no . 2_576
C54 H68A 3.5085 no . 2_576
C55 H68A 2.9058 no . 2_576
C56 H44A 3.2349 no . 2_566
C56 H73 3.3991 no . 1_554
C56 H74 3.0088 no . 1_554
C57 H44A 3.1348 no . 2_566
C57 H50 3.1411 no . 2_566
C57 H74 3.5624 no . 1_554
C58 H50 3.2934 no . 2_566
C59 H7A 3.5266 no . 1_655
C59 H7B 3.4557 no . 1_655
C59 H74 3.1989 no . 2_667
C59 H75 3.3602 no . 2_667
C59 H81A 3.3282 no . .
C59 H81C 3.2880 no . .
C60 H47 3.4021 no . 2_576
C60 H48 3.3828 no . 1_655
C60 H76C 3.3213 no . .
C61 H81C 3.3884 no . .
C62 H51A 3.2388 no . 2_667
C63 H51A 3.5375 no . 2_667
C64 H35A 3.3075 no . 2_577
C65 H35A 3.1323 no . 2_577
C65 H51A 3.5607 no . 2_667
C66 H35A 3.5395 no . 2_577
C66 H51A 3.3055 no . 2_667
C67 H51A 3.0797 no . 2_667
C68 H55 3.0597 no . 2_576
C69 H80B 3.5910 no . .
C70 H68B 3.5981 no . 2_577
C71 H28A 2.9661 no . 2_577
C71 H28B 3.3826 no . 2_577
C72 H28A 3.1281 no . 2_577
C72 H51B 3.2125 no . 2_567
C73 H13 3.5668 no . 2_567
C73 H51B 3.5216 no . 2_567
C73 H56 3.1238 no . 1_556
C74 H7A 3.5555 no . 2_567
C74 H56 3.1166 no . 1_556
C74 H59A 3.4414 no . 2_667
C74 H59B 3.4404 no . 2_667
C74 H68B 3.5457 no . 2_577
C75 H59A 3.5254 no . 2_667
C75 H59B 3.4730 no . 2_667
C75 H68B 3.3979 no . 2_577
C76 H38 3.4570 no . .
C76 H46 3.3621 no . .
C76 H60B 3.4433 no . .
C76 H68C 3.4536 no . .
C77 H52B 3.4797 no . .
C80 H43A 3.1307 no . .
C80 H69B 3.4799 no . .
C81 H43A 3.4909 no . .
C81 H51C 3.2693 no . .
C81 H59C 2.9482 no . .
C81 H61B 3.4462 no . .
H3 C21 3.4884 no . 1_455
H3 C22 3.5336 no . 1_455
H3 C27 3.3422 no . 1_455
H3 H21A 2.7758 no . 1_455
H3 H27 3.0418 no . 1_455
H3 H61A 3.5724 no . 1_455
H3 H78A 3.5520 no . .
H6 H63 3.4231 no . 1_455
H6 H80A 3.2921 no . .
H7A O6 3.5844 no . 1_455
H7A C59 3.5266 no . 1_455
H7A C74 3.5555 no . 2_567
H7A H43B 3.1974 no . 2_567
H7A H59A 2.7265 no . 1_455
H7A H74 3.1009 no . 2_567
H7B O6 2.8947 no . 1_455
H7B C21 3.5510 no . 1_455
H7B C59 3.4557 no . 1_455
H7B H21A 2.5797 no . 1_455
H7B H27 3.1950 no . 1_455
H7B H57 3.2628 no . 2_566
H7B H59A 3.0311 no . 1_455
H7B H74 3.3952 no . 2_567
H10 H50 2.9267 no . 2_566
H10 H77A 3.3613 no . .
H13 C43 3.3382 no . 2_567
H13 C73 3.5668 no . 2_567
H13 H43B 2.8723 no . 2_567
H13 H43C 2.9433 no . 2_567
H13 H73 3.4164 no . 2_567
H14A C49 3.5349 no . 2_566
H14A H40 3.0654 no . 1_645
H14A H49 2.7100 no . 2_566
H14A H50 3.4653 no . 2_566
H14A H52A 2.8510 no . 2_666
H14B C40 3.4030 no . 1_645
H14B H40 2.7289 no . 1_645
H14B H41 3.4394 no . 1_645
H14B H49 3.4031 no . 2_566
H14B H52A 3.4393 no . 2_666
H17 H58 3.1440 no . 2_666
H17 H77B 2.9791 no . .
H20 H81A 3.1229 no . .
H21A O3 3.1491 no . 1_655
H21A C3 3.5458 no . 1_655
H21A C7 3.5254 no . 1_655
H21A C45 3.3967 no . 1_655
H21A C46 3.5424 no . 1_655
H21A H3 2.7758 no . 1_655
H21A H7B 2.5797 no . 1_655
H21A H57 2.7572 no . 2_666
H21B C45 3.0958 no . 1_655
H21B C46 3.1242 no . 1_655
H21B C47 3.0992 no . 1_655
H21B C48 3.0549 no . 1_655
H21B C49 2.9848 no . 1_655
H21B C50 3.0098 no . 1_655
H21B H48 3.5986 no . 1_655
H21B H49 3.4637 no . 1_655
H21B H50 3.5154 no . 1_655
H21B H57 3.3250 no . 2_666
H24 H42 2.9162 no . 1_655
H24 H76C 3.2823 no . .
H24 H78B 3.4736 no . .
H27 C3 3.2743 no . 1_655
H27 C4 3.5846 no . 1_655
H27 H3 3.0418 no . 1_655
H27 H7B 3.1950 no . 1_655
H27 H36A 3.3129 no . 1_655
H27 H79B 3.5350 no . .
H27 H81C 2.8865 no . .
H28A C71 2.9661 no . 2_577
H28A C72 3.1281 no . 2_577
H28A H42 2.8299 no . 1_655
H28A H64 3.3491 no . 2_677
H28A H71 2.6444 no . 2_577
H28A H72 2.9380 no . 2_577
H28B C71 3.3826 no . 2_577
H28B H35B 3.4974 no . 2_577
H28B H42 3.5130 no . 1_655
H28B H64 2.9401 no . 2_677
H28B H71 2.6438 no . 2_577
H31 H69A 3.4214 no . 2_577
H31 H76A 3.1240 no . .
H31 H78B 3.5440 no . .
H34 H35B 3.5206 no . 2_577
H34 H80B 2.9020 no . .
H35A C64 3.3075 no . 2_577
H35A C65 3.1323 no . 2_577
H35A C66 3.5395 no . 2_577
H35A H63 3.4989 no . 1_455
H35A H64 3.5053 no . 2_577
H35A H65 3.2322 no . 2_577
H35B H28B 3.4974 no . 2_577
H35B H34 3.5206 no . 2_577
H35B H63 2.9012 no . 1_455
H36A C22 3.0513 no . 1_455
H36A C23 3.2432 no . 1_455
H36A C24 3.3474 no . 1_455
H36A C25 3.2569 no . 1_455
H36A C26 3.0226 no . 1_455
H36A C27 2.9059 no . 1_455
H36A H27 3.3129 no . 1_455
H36A H61A 3.5707 no . 1_455
H36B H76A 3.3271 no . .
H38 C76 3.4570 no . .
H38 H76A 2.7184 no . .
H38 H76B 3.4281 no . .
H39 C52 3.5418 no . 2_576
H39 C53 3.5588 no . 2_576
H39 C54 3.1009 no . 2_576
H39 H52A 3.5792 no . 2_576
H39 H52B 3.0224 no . 2_576
H39 H54 2.6079 no . 2_576
H39 H60C 3.4606 no . 2_576
H40 C14 3.3498 no . 1_465
H40 C52 3.3962 no . 2_576
H40 H14A 3.0654 no . 1_465
H40 H14B 2.7289 no . 1_465
H40 H48 3.5117 no . 2_476
H40 H49 2.8290 no . 2_476
H40 H52A 2.8057 no . 2_576
H40 H52B 3.1974 no . 2_576
H40 H60C 3.5107 no . 2_576
H41 C48 3.2902 no . 2_476
H41 C49 3.2774 no . 2_476
H41 H14B 3.4394 no . 1_465
H41 H48 2.7092 no . 2_476
H41 H49 2.7094 no . 2_476
H41 H65 3.3545 no . 2_577
H41 H72 3.1362 no . 2_477
H42 C23 3.5375 no . 1_455
H42 C24 2.8667 no . 1_455
H42 C25 2.9561 no . 1_455
H42 C28 3.2881 no . 1_455
H42 H24 2.9162 no . 1_455
H42 H28A 2.8299 no . 1_455
H42 H28B 3.5130 no . 1_455
H42 H60A 3.4290 no . 1_455
H42 H64 3.1337 no . 2_577
H42 H65 3.3096 no . 2_577
H43A C80 3.1307 no . .
H43A C81 3.4909 no . .
H43A H80A 2.2562 no . .
H43A H80B 3.4477 no . .
H43A H81B 3.0369 no . .
H43B O2 2.7442 no . 2_567
H43B C43 3.0512 no . 2_567
H43B H7A 3.1974 no . 2_567
H43B H13 2.8723 no . 2_567
H43B H43B 2.5246 no . 2_567
H43B H43C 3.4704 no . 2_567
H43B H51B 3.3179 no . 2_567
H43B H80A 3.5279 no . .
H43C C51 3.1713 no . 2_567
H43C H13 2.9433 no . 2_567
H43C H43B 3.4704 no . 2_567
H43C H51B 2.2949 no . 2_567
H43C H51C 3.2883 no . 2_567
H44A C56 3.2349 no . 2_566
H44A C57 3.1348 no . 2_566
H44A H44A 3.0591 no . 2_566
H44A H50 2.9146 no . 2_566
H44A H56 2.9926 no . 2_566
H44A H57 2.8142 no . 2_566
H44B H77A 2.8785 no . .
H46 C76 3.3621 no . .
H46 H76A 3.3779 no . .
H46 H76B 2.6836 no . .
H46 H77A 3.1598 no . .
H47 C60 3.4021 no . 2_576
H47 H60A 3.5465 no . 1_455
H47 H60A 3.1236 no . 2_576
H47 H60B 3.3545 no . 2_576
H47 H60C 3.1619 no . 2_576
H48 O7 3.4304 no . 1_455
H48 C40 3.4380 no . 2_476
H48 C41 2.9801 no . 2_476
H48 C60 3.3828 no . 1_455
H48 H21B 3.5986 no . 1_455
H48 H40 3.5117 no . 2_476
H48 H41 2.7092 no . 2_476
H48 H60A 3.3800 no . 1_455
H48 H60A 2.8702 no . 2_576
H48 H60C 2.8748 no . 1_455
H49 C14 3.4263 no . 2_566
H49 C40 3.3434 no . 2_476
H49 C41 3.2812 no . 2_476
H49 H14A 2.7100 no . 2_566
H49 H14B 3.4031 no . 2_566
H49 H21B 3.4637 no . 1_455
H49 H40 2.8290 no . 2_476
H49 H41 2.7094 no . 2_476
H50 C10 3.5557 no . 2_566
H50 C57 3.1411 no . 2_566
H50 C58 3.2934 no . 2_566
H50 H10 2.9267 no . 2_566
H50 H14A 3.4653 no . 2_566
H50 H21B 3.5154 no . 1_455
H50 H44A 2.9146 no . 2_566
H50 H57 2.9352 no . 2_566
H50 H58 3.1892 no . 2_566
H51A C62 3.2388 no . 2_667
H51A C63 3.5375 no . 2_667
H51A C65 3.5607 no . 2_667
H51A C66 3.3055 no . 2_667
H51A C67 3.0797 no . 2_667
H51A H67 3.3722 no . 2_667
H51A H81A 3.3816 no . .
H51B O2 3.4009 no . 2_567
H51B C43 3.0831 no . 2_567
H51B C72 3.2125 no . 2_567
H51B C73 3.5216 no . 2_567
H51B H43B 3.3179 no . 2_567
H51B H43C 2.2949 no . 2_567
H51B H72 3.0516 no . 2_567
H51C C81 3.2693 no . .
H51C H43C 3.2883 no . 2_567
H51C H80A 3.5284 no . .
H51C H81A 2.5496 no . .
H51C H81B 3.2321 no . .
H52A O5 3.5764 no . 2_666
H52A C14 3.3801 no . 2_666
H52A C15 3.3652 no . 2_666
H52A C16 3.5304 no . 2_666
H52A H14A 2.8510 no . 2_666
H52A H14B 3.4393 no . 2_666
H52A H39 3.5792 no . 2_576
H52A H40 2.8057 no . 2_576
H52B C77 3.4797 no . .
H52B H39 3.0224 no . 2_576
H52B H40 3.1974 no . 2_576
H52B H76B 3.5891 no . .
H52B H77A 3.4823 no . .
H52B H77B 2.7745 no . .
H54 C39 3.5552 no . 2_576
H54 H39 2.6079 no . 2_576
H54 H68A 3.3590 no . 2_576
H54 H76B 2.9488 no . .
H55 C68 3.0597 no . 2_576
H55 H68A 2.1805 no . 2_576
H55 H68B 3.2135 no . 2_576
H55 H68C 3.4989 no . 2_576
H55 H73 3.5733 no . 1_554
H56 O3 3.2901 no . 2_566
H56 C9 3.1970 no . 2_566
H56 C10 3.4836 no . 2_566
H56 C73 3.1238 no . 1_554
H56 C74 3.1166 no . 1_554
H56 H44A 2.9926 no . 2_566
H56 H73 2.5809 no . 1_554
H56 H74 2.5825 no . 1_554
H57 O3 2.8416 no . 2_566
H57 O6 3.1821 no . 2_666
H57 C18 3.0994 no . 2_666
H57 C19 3.1459 no . 2_666
H57 C21 3.2294 no . 2_666
H57 C44 3.1128 no . 2_566
H57 C45 3.3219 no . 2_566
H57 C50 3.2754 no . 2_566
H57 H7B 3.2628 no . 2_566
H57 H21A 2.7572 no . 2_666
H57 H21B 3.3250 no . 2_666
H57 H44A 2.8142 no . 2_566
H57 H50 2.9352 no . 2_566
H57 H74 3.5743 no . 1_554
H58 C15 3.2049 no . 2_666
H58 C16 2.9317 no . 2_666
H58 C17 2.7485 no . 2_666
H58 C18 2.8862 no . 2_666
H58 C19 3.1563 no . 2_666
H58 C20 3.2986 no . 2_666
H58 H17 3.1440 no . 2_666
H58 H50 3.1892 no . 2_566
H59A C7 3.3423 no . 1_655
H59A C74 3.4414 no . 2_667
H59A C75 3.5254 no . 2_667
H59A H7A 2.7265 no . 1_655
H59A H7B 3.0311 no . 1_655
H59A H74 2.8436 no . 2_667
H59A H75 3.0160 no . 2_667
H59B C74 3.4404 no . 2_667
H59B C75 3.4730 no . 2_667
H59B H66 3.3571 no . 2_667
H59B H74 2.7856 no . 2_667
H59B H75 2.8534 no . 2_667
H59C C81 2.9482 no . .
H59C H81A 2.4629 no . .
H59C H81B 3.3573 no . .
H59C H81C 2.6372 no . .
H60A C48 3.5612 no . 2_576
H60A H42 3.4290 no . 1_655
H60A H47 3.5465 no . 1_655
H60A H47 3.1236 no . 2_576
H60A H48 3.3800 no . 1_655
H60A H48 2.8702 no . 2_576
H60A H60A 3.5802 no . 2_676
H60B C76 3.4433 no . .
H60B H47 3.3545 no . 2_576
H60B H76C 2.4796 no . .
H60C C38 3.5545 no . 2_576
H60C C39 3.2057 no . 2_576
H60C C40 3.2405 no . 2_576
H60C C48 3.4792 no . 1_655
H60C H39 3.4606 no . 2_576
H60C H40 3.5107 no . 2_576
H60C H47 3.1619 no . 2_576
H60C H48 2.8748 no . 1_655
H61A C1 3.2661 no . 1_655
H61A C2 3.1534 no . 1_655
H61A C3 3.1415 no . 1_655
H61A C4 3.2905 no . 1_655
H61A C5 3.3686 no . 1_655
H61A C6 3.3459 no . 1_655
H61A H3 3.5724 no . 1_655
H61A H36A 3.5707 no . 1_655
H61B C81 3.4462 no . .
H61B H81B 3.4969 no . .
H61B H81C 2.5992 no . .
H63 C1 3.3368 no . 1_655
H63 C6 3.4464 no . 1_655
H63 C35 3.4188 no . 1_655
H63 H6 3.4231 no . 1_655
H63 H35A 3.4989 no . 1_655
H63 H35B 2.9012 no . 1_655
H64 C28 3.5639 no . 2_677
H64 C42 3.4151 no . 2_577
H64 H28A 3.3491 no . 2_677
H64 H28B 2.9401 no . 2_677
H64 H35A 3.5053 no . 2_577
H64 H42 3.1337 no . 2_577
H64 H71 3.4579 no . 1_655
H64 H72 3.2495 no . 1_655
H65 C37 3.1389 no . 2_577
H65 C38 3.3226 no . 2_577
H65 C39 3.3673 no . 2_577
H65 C40 3.1685 no . 2_577
H65 C41 2.9415 no . 2_577
H65 C42 2.9125 no . 2_577
H65 H35A 3.2322 no . 2_577
H65 H41 3.3545 no . 2_577
H65 H42 3.3096 no . 2_577
H66 H59B 3.3571 no . 2_667
H66 H68B 3.5361 no . 2_577
H67 H51A 3.3722 no . 2_667
H67 H81B 3.1442 no . .
H67 H81C 3.4076 no . .
H68A C54 3.5085 no . 2_576
H68A C55 2.9058 no . 2_576
H68A H54 3.3590 no . 2_576
H68A H55 2.1805 no . 2_576
H68B C70 3.5981 no . 2_577
H68B C74 3.5457 no . 2_577
H68B C75 3.3979 no . 2_577
H68B H55 3.2135 no . 2_576
H68B H66 3.5361 no . 2_577
H68C C76 3.4536 no . .
H68C H55 3.4989 no . 2_576
H68C H76A 2.8799 no . .
H68C H76C 3.1466 no . .
H69A C29 3.3064 no . 2_577
H69A C30 3.1721 no . 2_577
H69A C31 2.9724 no . 2_577
H69A C32 2.9451 no . 2_577
H69A C33 3.0513 no . 2_577
H69A C34 3.2332 no . 2_577
H69A H31 3.4214 no . 2_577
H69B C80 3.4799 no . .
H69B H80A 3.4017 no . .
H69B H80B 2.8772 no . .
H69B H81B 3.1718 no . .
H71 C28 2.9348 no . 2_577
H71 C29 3.1418 no . 2_577
H71 H28A 2.6444 no . 2_577
H71 H28B 2.6438 no . 2_577
H71 H64 3.4579 no . 1_455
H72 H28A 2.9380 no . 2_577
H72 H41 3.1362 no . 2_477
H72 H51B 3.0516 no . 2_567
H72 H64 3.2495 no . 1_455
H73 C8 3.3232 no . 2_567
H73 C9 3.5217 no . 2_567
H73 C10 3.4907 no . 2_567
H73 C11 3.2847 no . 2_567
H73 C12 3.0427 no . 2_567
H73 C13 3.0463 no . 2_567
H73 C56 3.3991 no . 1_556
H73 H13 3.4164 no . 2_567
H73 H55 3.5733 no . 1_556
H73 H56 2.5809 no . 1_556
H74 C7 3.5165 no . 2_567
H74 C8 3.5072 no . 2_567
H74 C56 3.0088 no . 1_556
H74 C57 3.5624 no . 1_556
H74 C59 3.1989 no . 2_667
H74 H7A 3.1009 no . 2_567
H74 H7B 3.3952 no . 2_567
H74 H56 2.5825 no . 1_556
H74 H57 3.5743 no . 1_556
H74 H59A 2.8436 no . 2_667
H74 H59B 2.7856 no . 2_667
H75 C59 3.3602 no . 2_667
H75 H59A 3.0160 no . 2_667
H75 H59B 2.8534 no . 2_667
H76A O1 3.2820 no . .
H76A C31 3.4009 no . .
H76A H31 3.1240 no . .
H76A H36B 3.3271 no . .
H76A H38 2.7184 no . .
H76A H46 3.3779 no . .
H76A H68C 2.8799 no . .
H76B C46 3.4620 no . .
H76B H38 3.4281 no . .
H76B H46 2.6836 no . .
H76B H52B 3.5891 no . .
H76B H54 2.9488 no . .
H76C O7 3.5592 no . .
H76C O9 3.5605 no . .
H76C C60 3.3213 no . .
H76C H24 3.2823 no . .
H76C H60B 2.4796 no . .
H76C H68C 3.1466 no . .
H77A O3 3.2950 no . .
H77A C9 3.1324 no . .
H77A C10 3.2324 no . .
H77A C44 3.5163 no . .
H77A H10 3.3613 no . .
H77A H44B 2.8785 no . .
H77A H46 3.1598 no . .
H77A H52B 3.4823 no . .
H77B O5 3.3062 no . .
H77B O7 3.4710 no . .
H77B C16 3.1209 no . .
H77B C17 3.0043 no . .
H77B C23 3.5893 no . .
H77B C52 3.4663 no . .
H77B H17 2.9791 no . .
H77B H52B 2.7745 no . .
H78A C1 3.1201 no . .
H78A C2 2.9895 no . .
H78A C3 3.0790 no . .
H78A C4 3.2713 no . .
H78A C5 3.3801 no . .
H78A C6 3.3158 no . .
H78A C32 3.5364 no . .
H78A H3 3.5520 no . .
H78B O9 3.5015 no . .
H78B C24 3.3505 no . .
H78B C25 3.4819 no . .
H78B C29 3.1378 no . .
H78B C30 2.9508 no . .
H78B C31 3.1146 no . .
H78B C32 3.4354 no . .
H78B C33 3.5749 no . .
H78B C34 3.4445 no . .
H78B H24 3.4736 no . .
H78B H31 3.5440 no . .
H79A O4 3.4951 no . .
H79A C8 3.5617 no . .
H79A C10 3.4941 no . .
H79A C11 3.1380 no . .
H79A C12 2.9765 no . .
H79A C13 3.2080 no . .
H79A C15 3.2785 no . .
H79A C16 3.5140 no . .
H79A C20 3.3663 no . .
H79B C16 3.5581 no . .
H79B C17 3.2644 no . .
H79B C18 3.0255 no . .
H79B C19 3.1099 no . .
H79B C20 3.4313 no . .
H79B C22 3.0911 no . .
H79B C23 3.3746 no . .
H79B C26 3.5551 no . .
H79B C27 3.1890 no . .
H79B H27 3.5350 no . .
H80A O2 3.2970 no . .
H80A C5 3.1681 no . .
H80A C6 3.2266 no . .
H80A C43 3.0896 no . .
H80A H6 3.2921 no . .
H80A H43A 2.2562 no . .
H80A H43B 3.5279 no . .
H80A H51C 3.5284 no . .
H80A H69B 3.4017 no . .
H80B O8 3.5294 no . .
H80B O10 3.4294 no . .
H80B C26 3.4353 no . .
H80B C29 3.4154 no . .
H80B C33 3.0744 no . .
H80B C34 2.8576 no . .
H80B C69 3.5910 no . .
H80B H34 2.9020 no . .
H80B H43A 3.4477 no . .
H80B H69B 2.8772 no . .
H81A O4 3.1144 no . .
H81A O6 3.5286 no . .
H81A C12 3.5851 no . .
H81A C19 3.4938 no . .
H81A C20 3.3209 no . .
H81A C51 3.1507 no . .
H81A C59 3.3282 no . .
H81A H20 3.1229 no . .
H81A H51A 3.3816 no . .
H81A H51C 2.5496 no . .
H81A H59C 2.4629 no . .
H81B H43A 3.0369 no . .
H81B H51C 3.2321 no . .
H81B H59C 3.3573 no . .
H81B H61B 3.4969 no . .
H81B H67 3.1442 no . .
H81B H69B 3.1718 no . .
H81C O6 3.1693 no . .
H81C O8 3.4084 no . .
H81C C19 3.5016 no . .
H81C C26 3.3811 no . .
H81C C27 3.1423 no . .
H81C C59 3.2880 no . .
H81C C61 3.3884 no . .
H81C H27 2.8865 no . .
H81C H59C 2.6372 no . .
H81C H61B 2.5992 no . .
H81C H67 3.4076 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_User-defined_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1556924'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C82 H86 Cl2 O10'
_chemical_formula_moiety         'C82 H86 Cl2 O10'
_chemical_formula_weight         1302.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.2178(10)
_cell_length_b                   15.0675(14)
_cell_length_c                   20.9593(17)
_cell_angle_alpha                78.186(6)
_cell_angle_beta                 85.869(6)
_cell_angle_gamma                67.284(5)
_cell_volume                     3483.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7791
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      24.98
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384.00
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            26781
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12202
_reflns_number_gt                8122
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1051
_refine_ls_wR_factor_ref         0.3493
_refine_ls_number_restraints     46
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12202
_refine_ls_number_parameters     854
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1 Cl 0.9872(5) 0.0040(4) 0.0888(3) 0.313(4) Uani 1.0 2 d . . .
Cl2 Cl 0.8282(4) -0.0877(3) 0.14185(14) 0.1978(14) Uani 1.0 2 d . . .
O1 O 1.0666(3) 0.02930(19) 0.40041(12) 0.0500(7) Uani 1.0 2 d . . .
O2 O 0.8062(3) 0.3196(2) 0.53851(13) 0.0611(8) Uani 1.0 2 d . . .
O3 O 0.6100(3) 0.1761(2) 0.38122(14) 0.0617(8) Uani 1.0 2 d . . .
O4 O 0.5151(3) 0.5712(2) 0.36385(13) 0.0554(7) Uani 1.0 2 d . . .
O5 O 0.5538(3) 0.4229(2) 0.15277(12) 0.0504(7) Uani 1.0 2 d . . .
O6 O 0.6929(3) 0.7214(3) 0.18298(15) 0.0663(9) Uani 1.0 2 d . . .
O7 O 0.9194(3) 0.4363(2) 0.04914(13) 0.0563(7) Uani 1.0 2 d . . .
O8 O 1.1507(3) 0.5284(2) 0.22837(12) 0.0530(7) Uani 1.0 2 d . . .
O9 O 1.2512(3) 0.1569(2) 0.21112(12) 0.0571(8) Uani 1.0 2 d . . .
O10 O 1.2219(3) 0.2973(3) 0.43929(12) 0.0572(8) Uani 1.0 2 d . . .
C1 C 1.0620(4) 0.1440(3) 0.46240(15) 0.0438(9) Uani 1.0 2 d . . .
C2 C 1.0004(3) 0.0985(3) 0.43579(16) 0.0432(8) Uani 1.0 2 d . . .
C3 C 0.8781(3) 0.1248(3) 0.44539(16) 0.0451(9) Uani 1.0 2 d . . .
C4 C 0.8141(4) 0.1983(3) 0.48000(16) 0.0446(9) Uani 1.0 2 d . . .
C5 C 0.8752(4) 0.2450(3) 0.50537(17) 0.0481(9) Uani 1.0 2 d . . .
C6 C 0.9969(4) 0.2173(3) 0.49743(16) 0.0471(9) Uani 1.0 2 d . . .
C7 C 0.6813(4) 0.2289(3) 0.48650(17) 0.0494(9) Uani 1.0 2 d . . .
C8 C 0.6169(3) 0.3038(3) 0.42736(17) 0.0464(9) Uani 1.0 2 d . . .
C9 C 0.5834(4) 0.2757(3) 0.37528(18) 0.0475(9) Uani 1.0 2 d . . .
C10 C 0.5287(3) 0.3458(3) 0.31961(18) 0.0479(9) Uani 1.0 2 d . . .
C11 C 0.5068(3) 0.4450(3) 0.31632(17) 0.0448(9) Uani 1.0 2 d . . .
C12 C 0.5401(3) 0.4722(3) 0.36921(18) 0.0470(9) Uani 1.0 2 d . . .
C13 C 0.5947(4) 0.4030(3) 0.42349(18) 0.0482(9) Uani 1.0 2 d . . .
C14 C 0.4486(3) 0.5210(3) 0.25654(16) 0.0460(9) Uani 1.0 2 d . . .
C15 C 0.5380(3) 0.5483(3) 0.20982(16) 0.0434(8) Uani 1.0 2 d . . .
C16 C 0.5875(4) 0.4980(3) 0.15881(17) 0.0450(9) Uani 1.0 2 d . . .
C17 C 0.6702(4) 0.5241(3) 0.11737(17) 0.0479(9) Uani 1.0 2 d . . .
C18 C 0.7054(3) 0.5982(3) 0.12578(17) 0.0464(9) Uani 1.0 2 d . . .
C19 C 0.6556(4) 0.6478(3) 0.17648(18) 0.0486(9) Uani 1.0 2 d . . .
C20 C 0.5713(4) 0.6234(3) 0.21672(18) 0.0477(9) Uani 1.0 2 d . . .
C21 C 0.8045(4) 0.6180(3) 0.08363(18) 0.0491(9) Uani 1.0 2 d . . .
C22 C 0.9252(4) 0.5484(3) 0.11076(17) 0.0464(9) Uani 1.0 2 d . . .
C23 C 0.9802(4) 0.4554(3) 0.09447(16) 0.0481(10) Uani 1.0 2 d . . .
C24 C 1.0891(4) 0.3901(3) 0.12183(16) 0.0458(9) Uani 1.0 2 d . . .
C25 C 1.1456(3) 0.4146(3) 0.16738(16) 0.0434(9) Uani 1.0 2 d . . .
C26 C 1.0910(4) 0.5064(3) 0.18377(16) 0.0467(9) Uani 1.0 2 d . . .
C27 C 0.9822(3) 0.5722(3) 0.15577(16) 0.0452(9) Uani 1.0 2 d . . .
C28 C 1.2639(4) 0.3413(3) 0.19804(17) 0.0464(9) Uani 1.0 2 d . . .
C29 C 1.2508(3) 0.2809(3) 0.26393(16) 0.0435(9) Uani 1.0 2 d . . .
C30 C 1.2426(4) 0.1908(3) 0.26849(17) 0.0476(9) Uani 1.0 2 d . . .
C31 C 1.2273(4) 0.1380(3) 0.32921(17) 0.0486(9) Uani 1.0 2 d . . .
C32 C 1.2182(3) 0.1744(3) 0.38609(17) 0.0463(9) Uani 1.0 2 d . . .
C33 C 1.2290(3) 0.2644(3) 0.38164(17) 0.0464(9) Uani 1.0 2 d . . .
C34 C 1.2432(3) 0.3174(3) 0.32114(17) 0.0453(9) Uani 1.0 2 d . . .
C35 C 1.1940(4) 0.1175(3) 0.45080(16) 0.0471(9) Uani 1.0 2 d . . .
C36 C 1.0056(4) -0.0146(3) 0.36894(19) 0.0512(9) Uani 1.0 2 d . . .
C37 C 1.0927(4) -0.0785(3) 0.32653(19) 0.0522(10) Uani 1.0 2 d . . .
C38 C 1.2113(4) -0.1297(4) 0.3450(2) 0.0619(11) Uani 1.0 2 d . . .
C39 C 1.2895(5) -0.1899(4) 0.3058(3) 0.0713(13) Uani 1.0 2 d . . .
C40 C 1.2513(5) -0.1992(4) 0.2490(3) 0.0717(13) Uani 1.0 2 d . . .
C41 C 1.1350(6) -0.1496(5) 0.2307(3) 0.0817(15) Uani 1.0 2 d . . .
C42 C 1.0552(5) -0.0890(4) 0.2698(3) 0.0658(12) Uani 1.0 2 d . . .
C43 C 0.8651(5) 0.3450(4) 0.5828(3) 0.0768(14) Uani 1.0 2 d . . .
C44 C 0.5631(5) 0.1429(4) 0.3350(3) 0.0652(12) Uani 1.0 2 d . . .
C45 C 0.6047(4) 0.0329(4) 0.3567(3) 0.0667(12) Uani 1.0 2 d . . .
C46 C 0.7114(5) -0.0284(4) 0.3346(3) 0.0762(14) Uani 1.0 2 d . . .
C47 C 0.7544(6) -0.1271(4) 0.3552(3) 0.0883(17) Uani 1.0 2 d . . .
C48 C 0.6875(6) -0.1699(5) 0.3975(3) 0.0859(17) Uani 1.0 2 d . . .
C49 C 0.5841(7) -0.1140(6) 0.4187(4) 0.099(2) Uani 1.0 2 d . . .
C50 C 0.5404(5) -0.0099(5) 0.4007(3) 0.0922(17) Uani 1.0 2 d . . .
C51 C 0.5629(4) 0.6002(4) 0.4117(2) 0.0606(11) Uani 1.0 2 d . . .
C52 C 0.5967(5) 0.3797(4) 0.0957(2) 0.0637(12) Uani 1.0 2 d . . .
C53 C 0.5495(4) 0.3019(4) 0.0955(2) 0.0602(11) Uani 1.0 2 d . . .
C54 C 0.5825(5) 0.2189(4) 0.1434(3) 0.0761(14) Uani 1.0 2 d . . .
C55 C 0.5437(6) 0.1439(5) 0.1429(3) 0.0846(16) Uani 1.0 2 d . . .
C56 C 0.4727(5) 0.1522(5) 0.0919(3) 0.0827(17) Uani 1.0 2 d . . .
C57 C 0.4396(5) 0.2347(5) 0.0434(3) 0.0824(16) Uani 1.0 2 d . . .
C58 C 0.4778(5) 0.3089(4) 0.0458(3) 0.0720(13) Uani 1.0 2 d . . .
C59 C 0.6673(5) 0.7581(4) 0.2420(3) 0.0736(13) Uani 1.0 2 d . . .
C60 C 0.9620(4) 0.3409(4) 0.03501(19) 0.0536(10) Uani 1.0 2 d . . .
C61 C 0.8720(4) 0.3330(4) -0.00659(19) 0.0543(10) Uani 1.0 2 d . . .
C62 C 0.7888(4) 0.4144(4) -0.04456(17) 0.0560(11) Uani 1.0 2 d . . .
C63 C 0.7074(4) 0.4040(4) -0.08151(18) 0.0608(11) Uani 1.0 2 d . . .
C64 C 0.7053(5) 0.3156(5) -0.0817(3) 0.0731(14) Uani 1.0 2 d . . .
C65 C 0.7872(6) 0.2321(5) -0.0458(4) 0.0955(19) Uani 1.0 2 d . . .
C66 C 0.8716(5) 0.2414(4) -0.0077(3) 0.0818(15) Uani 1.0 2 d . . .
C67 C 1.1082(4) 0.6270(4) 0.2364(3) 0.0641(12) Uani 1.0 2 d . . .
C68 C 1.2561(5) 0.0587(4) 0.2159(3) 0.0677(12) Uani 1.0 2 d . . .
C69 C 1.2833(4) 0.0326(4) 0.1495(2) 0.0611(11) Uani 1.0 2 d . . .
C70 C 1.2144(5) 0.0947(5) 0.0953(3) 0.0833(16) Uani 1.0 2 d . . .
C71 C 1.2408(6) 0.0714(5) 0.0341(3) 0.0974(19) Uani 1.0 2 d . . .
C72 C 1.3359(6) -0.0114(5) 0.0250(3) 0.0888(18) Uani 1.0 2 d . . .
C73 C 1.3993(6) -0.0746(5) 0.0781(3) 0.0862(16) Uani 1.0 2 d . . .
C74 C 1.3744(6) -0.0511(4) 0.1389(3) 0.0828(15) Uani 1.0 2 d . . .
C75 C 1.2514(5) 0.3792(4) 0.4373(3) 0.0687(13) Uani 1.0 2 d . . .
C76 C 0.9184(7) 0.4924(10) 0.3911(6) 0.212(5) Uani 1.0 2 d . . .
C77 C 0.8741(10) 0.4672(10) 0.3279(7) 0.211(4) Uani 1.0 2 d . . .
C78 C 0.9124(11) 0.3690(10) 0.3206(8) 0.213(4) Uani 1.0 2 d . . .
C79 C 0.8622(11) 0.3349(10) 0.2689(8) 0.216(4) Uani 1.0 2 d . . .
C80 C 0.9353(11) 0.2439(10) 0.2583(8) 0.214(4) Uani 1.0 2 d . . .
C81 C 0.8859(15) 0.2111(8) 0.2099(7) 0.241(7) Uani 1.0 2 d . . .
C82 C 0.8486(12) 0.0154(10) 0.1002(8) 0.204(6) Uani 1.0 2 d . . .
H3 H 0.8381 0.0919 0.4280 0.0542 Uiso 1.0 2 calc R . .
H6 H 1.0369 0.2488 0.5162 0.0566 Uiso 1.0 2 calc R . .
H7A H 0.6551 0.2574 0.5262 0.0593 Uiso 1.0 2 calc R . .
H7B H 0.6606 0.1705 0.4914 0.0593 Uiso 1.0 2 calc R . .
H10 H 0.5065 0.3257 0.2841 0.0574 Uiso 1.0 2 calc R . .
H13 H 0.6174 0.4232 0.4587 0.0578 Uiso 1.0 2 calc R . .
H14A H 0.3916 0.5809 0.2706 0.0552 Uiso 1.0 2 calc R . .
H14B H 0.4034 0.4954 0.2330 0.0552 Uiso 1.0 2 calc R . .
H17 H 0.7030 0.4901 0.0827 0.0574 Uiso 1.0 2 calc R . .
H20 H 0.5357 0.6597 0.2500 0.0572 Uiso 1.0 2 calc R . .
H21A H 0.7968 0.6104 0.0386 0.0590 Uiso 1.0 2 calc R . .
H21B H 0.7966 0.6864 0.0820 0.0590 Uiso 1.0 2 calc R . .
H24 H 1.1256 0.3280 0.1095 0.0550 Uiso 1.0 2 calc R . .
H27 H 0.9463 0.6346 0.1678 0.0543 Uiso 1.0 2 calc R . .
H28A H 1.3053 0.2963 0.1679 0.0557 Uiso 1.0 2 calc R . .
H28B H 1.3142 0.3774 0.2037 0.0557 Uiso 1.0 2 calc R . .
H31 H 1.2230 0.0758 0.3317 0.0584 Uiso 1.0 2 calc R . .
H34 H 1.2479 0.3796 0.3186 0.0543 Uiso 1.0 2 calc R . .
H35A H 1.2328 0.0464 0.4510 0.0565 Uiso 1.0 2 calc R . .
H35B H 1.2290 0.1318 0.4867 0.0565 Uiso 1.0 2 calc R . .
H36A H 0.9393 0.0370 0.3420 0.0615 Uiso 1.0 2 calc R . .
H36B H 0.9727 -0.0545 0.4020 0.0615 Uiso 1.0 2 calc R . .
H38 H 1.2388 -0.1236 0.3845 0.0743 Uiso 1.0 2 calc R . .
H39 H 1.3703 -0.2247 0.3187 0.0856 Uiso 1.0 2 calc R . .
H40 H 1.3052 -0.2401 0.2222 0.0861 Uiso 1.0 2 calc R . .
H41 H 1.1082 -0.1563 0.1912 0.0980 Uiso 1.0 2 calc R . .
H42 H 0.9744 -0.0549 0.2567 0.0790 Uiso 1.0 2 calc R . .
H43A H 0.9142 0.2856 0.6125 0.0921 Uiso 1.0 2 calc R . .
H43B H 0.8065 0.3896 0.6079 0.0921 Uiso 1.0 2 calc R . .
H43C H 0.9156 0.3774 0.5587 0.0921 Uiso 1.0 2 calc R . .
H44A H 0.5928 0.1598 0.2908 0.0782 Uiso 1.0 2 calc R . .
H44B H 0.4753 0.1734 0.3342 0.0782 Uiso 1.0 2 calc R . .
H46 H 0.7559 -0.0003 0.3040 0.0915 Uiso 1.0 2 calc R . .
H47 H 0.8297 -0.1668 0.3409 0.1060 Uiso 1.0 2 calc R . .
H48 H 0.7160 -0.2391 0.4111 0.1031 Uiso 1.0 2 calc R . .
H49 H 0.5380 -0.1440 0.4466 0.1189 Uiso 1.0 2 calc R . .
H50 H 0.4686 0.0296 0.4184 0.1106 Uiso 1.0 2 calc R . .
H51A H 0.5292 0.5842 0.4543 0.0728 Uiso 1.0 2 calc R . .
H51B H 0.5434 0.6711 0.4004 0.0728 Uiso 1.0 2 calc R . .
H51C H 0.6493 0.5656 0.4135 0.0728 Uiso 1.0 2 calc R . .
H52A H 0.6845 0.3510 0.0962 0.0765 Uiso 1.0 2 calc R . .
H52B H 0.5701 0.4308 0.0558 0.0765 Uiso 1.0 2 calc R . .
H54 H 0.6332 0.2127 0.1777 0.0914 Uiso 1.0 2 calc R . .
H55 H 0.5656 0.0878 0.1770 0.1016 Uiso 1.0 2 calc R . .
H56 H 0.4466 0.1010 0.0903 0.0993 Uiso 1.0 2 calc R . .
H57 H 0.3906 0.2405 0.0084 0.0989 Uiso 1.0 2 calc R . .
H58 H 0.4540 0.3659 0.0124 0.0864 Uiso 1.0 2 calc R . .
H59A H 0.7052 0.8049 0.2414 0.0883 Uiso 1.0 2 calc R . .
H59B H 0.6978 0.7037 0.2790 0.0883 Uiso 1.0 2 calc R . .
H59C H 0.5813 0.7911 0.2460 0.0883 Uiso 1.0 2 calc R . .
H60A H 0.9757 0.2918 0.0760 0.0643 Uiso 1.0 2 calc R . .
H60B H 1.0383 0.3278 0.0116 0.0643 Uiso 1.0 2 calc R . .
H62 H 0.7880 0.4778 -0.0451 0.0672 Uiso 1.0 2 calc R . .
H63 H 0.6515 0.4606 -0.1074 0.0730 Uiso 1.0 2 calc R . .
H64 H 0.6469 0.3107 -0.1068 0.0878 Uiso 1.0 2 calc R . .
H65 H 0.7868 0.1694 -0.0466 0.1146 Uiso 1.0 2 calc R . .
H66 H 0.9285 0.1844 0.0173 0.0982 Uiso 1.0 2 calc R . .
H67A H 1.0277 0.6454 0.2542 0.0769 Uiso 1.0 2 calc R . .
H67B H 1.1068 0.6698 0.1942 0.0769 Uiso 1.0 2 calc R . .
H67C H 1.1605 0.6343 0.2666 0.0769 Uiso 1.0 2 calc R . .
H68A H 1.1791 0.0550 0.2312 0.0812 Uiso 1.0 2 calc R . .
H68B H 1.3185 0.0121 0.2474 0.0812 Uiso 1.0 2 calc R . .
H70 H 1.1493 0.1529 0.1007 0.1000 Uiso 1.0 2 calc R . .
H71 H 1.1927 0.1132 -0.0022 0.1168 Uiso 1.0 2 calc R . .
H72 H 1.3572 -0.0245 -0.0176 0.1066 Uiso 1.0 2 calc R . .
H73 H 1.4607 -0.1350 0.0729 0.1034 Uiso 1.0 2 calc R . .
H74 H 1.4221 -0.0945 0.1748 0.0993 Uiso 1.0 2 calc R . .
H75A H 1.3285 0.3684 0.4162 0.0824 Uiso 1.0 2 calc R . .
H75B H 1.2556 0.3887 0.4817 0.0824 Uiso 1.0 2 calc R . .
H75C H 1.1906 0.4376 0.4124 0.0824 Uiso 1.0 2 calc R . .
H76A H 0.9049 0.5623 0.3830 0.2545 Uiso 1.0 2 calc R . .
H76B H 1.0033 0.4533 0.3986 0.2545 Uiso 1.0 2 calc R . .
H76C H 0.8738 0.4769 0.4295 0.2545 Uiso 1.0 2 calc R . .
H77A H 0.7863 0.4940 0.3282 0.2530 Uiso 1.0 2 calc R . .
H77B H 0.8984 0.5038 0.2885 0.2530 Uiso 1.0 2 calc R . .
H78A H 0.9010 0.3314 0.3634 0.2551 Uiso 1.0 2 calc R . .
H78B H 0.9991 0.3466 0.3136 0.2551 Uiso 1.0 2 calc R . .
H79A H 0.7838 0.3336 0.2833 0.2595 Uiso 1.0 2 calc R . .
H79B H 0.8504 0.3828 0.2274 0.2595 Uiso 1.0 2 calc R . .
H80A H 0.9482 0.1961 0.3000 0.2574 Uiso 1.0 2 calc R . .
H80B H 1.0133 0.2454 0.2431 0.2574 Uiso 1.0 2 calc R . .
H81A H 0.9487 0.1560 0.1946 0.2897 Uiso 1.0 2 calc R . .
H81B H 0.8536 0.2653 0.1728 0.2897 Uiso 1.0 2 calc R . .
H81C H 0.8226 0.1902 0.2298 0.2897 Uiso 1.0 2 calc R . .
H82A H 0.8092 0.0349 0.0570 0.2445 Uiso 1.0 2 calc R . .
H82B H 0.8085 0.0693 0.1243 0.2445 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C82 1.639(16) yes . .
Cl2 C82 1.718(16) yes . .
O1 C2 1.367(5) yes . .
O1 C36 1.434(7) yes . .
O2 C5 1.401(5) yes . .
O2 C43 1.407(8) yes . .
O3 C9 1.387(6) yes . .
O3 C44 1.420(7) yes . .
O4 C12 1.384(6) yes . .
O4 C51 1.414(7) yes . .
O5 C16 1.375(6) yes . .
O5 C52 1.447(6) yes . .
O6 C19 1.384(7) yes . .
O6 C59 1.422(7) yes . .
O7 C23 1.384(6) yes . .
O7 C60 1.414(6) yes . .
O8 C26 1.388(6) yes . .
O8 C67 1.415(6) yes . .
O9 C30 1.382(5) yes . .
O9 C68 1.442(7) yes . .
O10 C33 1.382(5) yes . .
O10 C75 1.405(8) yes . .
C1 C2 1.401(7) yes . .
C1 C6 1.400(6) yes . .
C1 C35 1.519(6) yes . .
C2 C3 1.401(6) yes . .
C3 C4 1.394(6) yes . .
C4 C5 1.397(7) yes . .
C4 C7 1.509(6) yes . .
C5 C6 1.388(6) yes . .
C7 C8 1.520(5) yes . .
C8 C9 1.387(7) yes . .
C8 C13 1.399(7) yes . .
C9 C10 1.410(5) yes . .
C10 C11 1.402(7) yes . .
C11 C12 1.393(7) yes . .
C11 C14 1.516(5) yes . .
C12 C13 1.383(5) yes . .
C14 C15 1.533(6) yes . .
C15 C16 1.403(6) yes . .
C15 C20 1.378(7) yes . .
C16 C17 1.405(6) yes . .
C17 C18 1.387(8) yes . .
C18 C19 1.392(6) yes . .
C18 C21 1.535(6) yes . .
C19 C20 1.396(6) yes . .
C21 C22 1.510(5) yes . .
C22 C23 1.402(6) yes . .
C22 C27 1.389(7) yes . .
C23 C24 1.390(5) yes . .
C24 C25 1.401(7) yes . .
C25 C26 1.388(6) yes . .
C25 C28 1.527(5) yes . .
C26 C27 1.396(5) yes . .
C28 C29 1.526(5) yes . .
C29 C30 1.383(7) yes . .
C29 C34 1.402(6) yes . .
C30 C31 1.398(5) yes . .
C31 C32 1.391(6) yes . .
C32 C33 1.397(7) yes . .
C32 C35 1.524(5) yes . .
C33 C34 1.392(5) yes . .
C36 C37 1.507(6) yes . .
C37 C38 1.393(6) yes . .
C37 C42 1.364(8) yes . .
C38 C39 1.390(7) yes . .
C39 C40 1.363(9) yes . .
C40 C41 1.365(8) yes . .
C41 C42 1.400(8) yes . .
C44 C45 1.512(7) yes . .
C45 C46 1.388(7) yes . .
C45 C50 1.387(9) yes . .
C46 C47 1.356(8) yes . .
C47 C48 1.391(10) yes . .
C48 C49 1.324(9) yes . .
C49 C50 1.424(10) yes . .
C52 C53 1.494(9) yes . .
C53 C54 1.374(7) yes . .
C53 C58 1.372(8) yes . .
C54 C55 1.386(11) yes . .
C55 C56 1.380(10) yes . .
C56 C57 1.377(9) yes . .
C57 C58 1.377(11) yes . .
C60 C61 1.505(7) yes . .
C61 C62 1.388(5) yes . .
C61 C66 1.387(9) yes . .
C62 C63 1.376(8) yes . .
C63 C64 1.342(10) yes . .
C64 C65 1.378(7) yes . .
C65 C66 1.413(11) yes . .
C68 C69 1.502(7) yes . .
C69 C70 1.403(7) yes . .
C69 C74 1.370(7) yes . .
C70 C71 1.381(9) yes . .
C71 C72 1.374(9) yes . .
C72 C73 1.365(8) yes . .
C73 C74 1.374(9) yes . .
C76 C77 1.63(3) yes . .
C77 C78 1.41(2) yes . .
C78 C79 1.54(3) yes . .
C79 C80 1.370(18) yes . .
C80 C81 1.47(3) yes . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C10 H10 0.950 no . .
C13 H13 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C17 H17 0.950 no . .
C20 H20 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C24 H24 0.950 no . .
C27 H27 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C31 H31 0.950 no . .
C34 H34 0.950 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .
C60 H60A 0.990 no . .
C60 H60B 0.990 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C67 H67A 0.980 no . .
C67 H67B 0.980 no . .
C67 H67C 0.980 no . .
C68 H68A 0.990 no . .
C68 H68B 0.990 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C75 H75A 0.980 no . .
C75 H75B 0.980 no . .
C75 H75C 0.980 no . .
C76 H76A 0.980 no . .
C76 H76B 0.980 no . .
C76 H76C 0.980 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 no . .
C78 H78A 0.990 no . .
C78 H78B 0.990 no . .
C79 H79A 0.990 no . .
C79 H79B 0.990 no . .
C80 H80A 0.990 no . .
C80 H80B 0.990 no . .
C81 H81A 0.980 no . .
C81 H81B 0.980 no . .
C81 H81C 0.980 no . .
C82 H82A 0.990 no . .
C82 H82B 0.990 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 O1 C36 117.7(3) yes . . .
C5 O2 C43 117.3(4) yes . . .
C9 O3 C44 119.5(3) yes . . .
C12 O4 C51 117.9(3) yes . . .
C16 O5 C52 115.9(4) yes . . .
C19 O6 C59 118.4(4) yes . . .
C23 O7 C60 118.7(3) yes . . .
C26 O8 C67 117.1(3) yes . . .
C30 O9 C68 117.5(3) yes . . .
C33 O10 C75 117.2(4) yes . . .
C2 C1 C6 117.8(4) yes . . .
C2 C1 C35 120.7(4) yes . . .
C6 C1 C35 121.4(5) yes . . .
O1 C2 C1 116.0(4) yes . . .
O1 C2 C3 123.5(4) yes . . .
C1 C2 C3 120.5(4) yes . . .
C2 C3 C4 121.1(5) yes . . .
C3 C4 C5 118.3(4) yes . . .
C3 C4 C7 120.0(4) yes . . .
C5 C4 C7 121.7(4) yes . . .
O2 C5 C4 115.8(4) yes . . .
O2 C5 C6 123.4(5) yes . . .
C4 C5 C6 120.8(4) yes . . .
C1 C6 C5 121.5(5) yes . . .
C4 C7 C8 111.3(3) yes . . .
C7 C8 C9 121.5(4) yes . . .
C7 C8 C13 119.9(4) yes . . .
C9 C8 C13 118.6(4) yes . . .
O3 C9 C8 116.1(3) yes . . .
O3 C9 C10 123.4(4) yes . . .
C8 C9 C10 120.6(4) yes . . .
C9 C10 C11 120.3(4) yes . . .
C10 C11 C12 118.4(3) yes . . .
C10 C11 C14 120.8(4) yes . . .
C12 C11 C14 120.8(4) yes . . .
O4 C12 C11 116.1(3) yes . . .
O4 C12 C13 122.9(4) yes . . .
C11 C12 C13 121.0(4) yes . . .
C8 C13 C12 121.1(5) yes . . .
C11 C14 C15 113.0(3) yes . . .
C14 C15 C16 121.0(4) yes . . .
C14 C15 C20 120.7(4) yes . . .
C16 C15 C20 118.3(4) yes . . .
O5 C16 C15 117.6(4) yes . . .
O5 C16 C17 122.9(4) yes . . .
C15 C16 C17 119.5(5) yes . . .
C16 C17 C18 121.7(4) yes . . .
C17 C18 C19 118.4(4) yes . . .
C17 C18 C21 120.1(4) yes . . .
C19 C18 C21 121.3(5) yes . . .
O6 C19 C18 116.5(4) yes . . .
O6 C19 C20 123.6(4) yes . . .
C18 C19 C20 119.9(5) yes . . .
C15 C20 C19 122.1(4) yes . . .
C18 C21 C22 111.0(3) yes . . .
C21 C22 C23 121.3(4) yes . . .
C21 C22 C27 120.9(4) yes . . .
C23 C22 C27 117.8(3) yes . . .
O7 C23 C22 115.0(3) yes . . .
O7 C23 C24 124.1(4) yes . . .
C22 C23 C24 120.9(5) yes . . .
C23 C24 C25 120.9(4) yes . . .
C24 C25 C26 118.2(3) yes . . .
C24 C25 C28 120.3(4) yes . . .
C26 C25 C28 121.5(4) yes . . .
O8 C26 C25 116.4(3) yes . . .
O8 C26 C27 122.9(4) yes . . .
C25 C26 C27 120.7(4) yes . . .
C22 C27 C26 121.5(4) yes . . .
C25 C28 C29 113.4(3) yes . . .
C28 C29 C30 121.1(4) yes . . .
C28 C29 C34 120.3(4) yes . . .
C30 C29 C34 118.6(4) yes . . .
O9 C30 C29 117.0(4) yes . . .
O9 C30 C31 122.9(5) yes . . .
C29 C30 C31 120.1(4) yes . . .
C30 C31 C32 121.6(5) yes . . .
C31 C32 C33 118.3(4) yes . . .
C31 C32 C35 120.0(4) yes . . .
C33 C32 C35 121.7(4) yes . . .
O10 C33 C32 116.6(4) yes . . .
O10 C33 C34 123.2(5) yes . . .
C32 C33 C34 120.1(4) yes . . .
C29 C34 C33 121.3(5) yes . . .
C1 C35 C32 111.7(3) yes . . .
O1 C36 C37 108.4(4) yes . . .
C36 C37 C38 121.1(4) yes . . .
C36 C37 C42 120.0(4) yes . . .
C38 C37 C42 118.8(4) yes . . .
C37 C38 C39 120.2(5) yes . . .
C38 C39 C40 120.5(5) yes . . .
C39 C40 C41 119.7(5) yes . . .
C40 C41 C42 120.4(6) yes . . .
C37 C42 C41 120.4(5) yes . . .
O3 C44 C45 106.1(4) yes . . .
C44 C45 C46 120.5(5) yes . . .
C44 C45 C50 121.6(5) yes . . .
C46 C45 C50 117.9(5) yes . . .
C45 C46 C47 122.2(6) yes . . .
C46 C47 C48 119.6(6) yes . . .
C47 C48 C49 120.0(6) yes . . .
C48 C49 C50 121.4(7) yes . . .
C45 C50 C49 118.8(6) yes . . .
O5 C52 C53 109.2(4) yes . . .
C52 C53 C54 120.7(5) yes . . .
C52 C53 C58 120.9(5) yes . . .
C54 C53 C58 118.4(6) yes . . .
C53 C54 C55 121.8(6) yes . . .
C54 C55 C56 118.7(6) yes . . .
C55 C56 C57 120.1(7) yes . . .
C56 C57 C58 119.9(6) yes . . .
C53 C58 C57 121.1(5) yes . . .
O7 C60 C61 109.2(3) yes . . .
C60 C61 C62 122.4(5) yes . . .
C60 C61 C66 119.5(4) yes . . .
C62 C61 C66 118.1(5) yes . . .
C61 C62 C63 120.5(5) yes . . .
C62 C63 C64 121.4(4) yes . . .
C63 C64 C65 120.5(6) yes . . .
C64 C65 C66 118.8(7) yes . . .
C61 C66 C65 120.6(5) yes . . .
O9 C68 C69 108.1(4) yes . . .
C68 C69 C70 120.4(4) yes . . .
C68 C69 C74 122.5(4) yes . . .
C70 C69 C74 117.2(5) yes . . .
C69 C70 C71 120.2(5) yes . . .
C70 C71 C72 120.9(6) yes . . .
C71 C72 C73 119.0(6) yes . . .
C72 C73 C74 120.1(6) yes . . .
C69 C74 C73 122.4(5) yes . . .
C76 C77 C78 119.4(11) yes . . .
C77 C78 C79 123.9(11) yes . . .
C78 C79 C80 112.6(12) yes . . .
C79 C80 C81 112.3(12) yes . . .
Cl1 C82 Cl2 115.4(7) yes . . .
C2 C3 H3 119.445 no . . .
C4 C3 H3 119.440 no . . .
C1 C6 H6 119.263 no . . .
C5 C6 H6 119.251 no . . .
C4 C7 H7A 109.375 no . . .
C4 C7 H7B 109.378 no . . .
C8 C7 H7A 109.363 no . . .
C8 C7 H7B 109.364 no . . .
H7A C7 H7B 108.006 no . . .
C9 C10 H10 119.841 no . . .
C11 C10 H10 119.831 no . . .
C8 C13 H13 119.455 no . . .
C12 C13 H13 119.461 no . . .
C11 C14 H14A 108.997 no . . .
C11 C14 H14B 108.985 no . . .
C15 C14 H14A 108.986 no . . .
C15 C14 H14B 108.984 no . . .
H14A C14 H14B 107.785 no . . .
C16 C17 H17 119.160 no . . .
C18 C17 H17 119.151 no . . .
C15 C20 H20 118.943 no . . .
C19 C20 H20 118.925 no . . .
C18 C21 H21A 109.441 no . . .
C18 C21 H21B 109.447 no . . .
C22 C21 H21A 109.438 no . . .
C22 C21 H21B 109.437 no . . .
H21A C21 H21B 108.041 no . . .
C23 C24 H24 119.543 no . . .
C25 C24 H24 119.519 no . . .
C22 C27 H27 119.258 no . . .
C26 C27 H27 119.249 no . . .
C25 C28 H28A 108.903 no . . .
C25 C28 H28B 108.901 no . . .
C29 C28 H28A 108.893 no . . .
C29 C28 H28B 108.882 no . . .
H28A C28 H28B 107.731 no . . .
C30 C31 H31 119.218 no . . .
C32 C31 H31 119.206 no . . .
C29 C34 H34 119.364 no . . .
C33 C34 H34 119.383 no . . .
C1 C35 H35A 109.278 no . . .
C1 C35 H35B 109.272 no . . .
C32 C35 H35A 109.271 no . . .
C32 C35 H35B 109.264 no . . .
H35A C35 H35B 107.932 no . . .
O1 C36 H36A 110.006 no . . .
O1 C36 H36B 110.008 no . . .
C37 C36 H36A 110.005 no . . .
C37 C36 H36B 110.010 no . . .
H36A C36 H36B 108.377 no . . .
C37 C38 H38 119.910 no . . .
C39 C38 H38 119.905 no . . .
C38 C39 H39 119.761 no . . .
C40 C39 H39 119.742 no . . .
C39 C40 H40 120.155 no . . .
C41 C40 H40 120.176 no . . .
C40 C41 H41 119.773 no . . .
C42 C41 H41 119.778 no . . .
C37 C42 H42 119.808 no . . .
C41 C42 H42 119.799 no . . .
O2 C43 H43A 109.465 no . . .
O2 C43 H43B 109.477 no . . .
O2 C43 H43C 109.482 no . . .
H43A C43 H43B 109.474 no . . .
H43A C43 H43C 109.471 no . . .
H43B C43 H43C 109.459 no . . .
O3 C44 H44A 110.514 no . . .
O3 C44 H44B 110.520 no . . .
C45 C44 H44A 110.513 no . . .
C45 C44 H44B 110.526 no . . .
H44A C44 H44B 108.687 no . . .
C45 C46 H46 118.896 no . . .
C47 C46 H46 118.887 no . . .
C46 C47 H47 120.203 no . . .
C48 C47 H47 120.199 no . . .
C47 C48 H48 120.022 no . . .
C49 C48 H48 120.013 no . . .
C48 C49 H49 119.315 no . . .
C50 C49 H49 119.305 no . . .
C45 C50 H50 120.613 no . . .
C49 C50 H50 120.609 no . . .
O4 C51 H51A 109.484 no . . .
O4 C51 H51B 109.463 no . . .
O4 C51 H51C 109.471 no . . .
H51A C51 H51B 109.472 no . . .
H51A C51 H51C 109.466 no . . .
H51B C51 H51C 109.472 no . . .
O5 C52 H52A 109.840 no . . .
O5 C52 H52B 109.849 no . . .
C53 C52 H52A 109.849 no . . .
C53 C52 H52B 109.859 no . . .
H52A C52 H52B 108.277 no . . .
C53 C54 H54 119.123 no . . .
C55 C54 H54 119.127 no . . .
C54 C55 H55 120.638 no . . .
C56 C55 H55 120.639 no . . .
C55 C56 H56 119.950 no . . .
C57 C56 H56 119.949 no . . .
C56 C57 H57 120.044 no . . .
C58 C57 H57 120.039 no . . .
C53 C58 H58 119.436 no . . .
C57 C58 H58 119.443 no . . .
O6 C59 H59A 109.473 no . . .
O6 C59 H59B 109.472 no . . .
O6 C59 H59C 109.463 no . . .
H59A C59 H59B 109.477 no . . .
H59A C59 H59C 109.475 no . . .
H59B C59 H59C 109.467 no . . .
O7 C60 H60A 109.858 no . . .
O7 C60 H60B 109.852 no . . .
C61 C60 H60A 109.847 no . . .
C61 C60 H60B 109.844 no . . .
H60A C60 H60B 108.273 no . . .
C61 C62 H62 119.718 no . . .
C63 C62 H62 119.734 no . . .
C62 C63 H63 119.282 no . . .
C64 C63 H63 119.275 no . . .
C63 C64 H64 119.745 no . . .
C65 C64 H64 119.743 no . . .
C64 C65 H65 120.594 no . . .
C66 C65 H65 120.613 no . . .
C61 C66 H66 119.732 no . . .
C65 C66 H66 119.709 no . . .
O8 C67 H67A 109.474 no . . .
O8 C67 H67B 109.476 no . . .
O8 C67 H67C 109.476 no . . .
H67A C67 H67B 109.476 no . . .
H67A C67 H67C 109.468 no . . .
H67B C67 H67C 109.459 no . . .
O9 C68 H68A 110.085 no . . .
O9 C68 H68B 110.078 no . . .
C69 C68 H68A 110.097 no . . .
C69 C68 H68B 110.086 no . . .
H68A C68 H68B 108.412 no . . .
C69 C70 H70 119.875 no . . .
C71 C70 H70 119.884 no . . .
C70 C71 H71 119.578 no . . .
C72 C71 H71 119.562 no . . .
C71 C72 H72 120.482 no . . .
C73 C72 H72 120.485 no . . .
C72 C73 H73 119.937 no . . .
C74 C73 H73 119.945 no . . .
C69 C74 H74 118.814 no . . .
C73 C74 H74 118.812 no . . .
O10 C75 H75A 109.472 no . . .
O10 C75 H75B 109.471 no . . .
O10 C75 H75C 109.472 no . . .
H75A C75 H75B 109.464 no . . .
H75A C75 H75C 109.484 no . . .
H75B C75 H75C 109.465 no . . .
C77 C76 H76A 109.478 no . . .
C77 C76 H76B 109.477 no . . .
C77 C76 H76C 109.464 no . . .
H76A C76 H76B 109.480 no . . .
H76A C76 H76C 109.467 no . . .
H76B C76 H76C 109.461 no . . .
C76 C77 H77A 107.464 no . . .
C76 C77 H77B 107.460 no . . .
C78 C77 H77A 107.464 no . . .
C78 C77 H77B 107.465 no . . .
H77A C77 H77B 106.980 no . . .
C77 C78 H78A 106.345 no . . .
C77 C78 H78B 106.340 no . . .
C79 C78 H78A 106.354 no . . .
C79 C78 H78B 106.361 no . . .
H78A C78 H78B 106.435 no . . .
C78 C79 H79A 109.070 no . . .
C78 C79 H79B 109.072 no . . .
C80 C79 H79A 109.078 no . . .
C80 C79 H79B 109.076 no . . .
H79A C79 H79B 107.830 no . . .
C79 C80 H80A 109.149 no . . .
C79 C80 H80B 109.151 no . . .
C81 C80 H80A 109.138 no . . .
C81 C80 H80B 109.142 no . . .
H80A C80 H80B 107.875 no . . .
C80 C81 H81A 109.474 no . . .
C80 C81 H81B 109.471 no . . .
C80 C81 H81C 109.470 no . . .
H81A C81 H81B 109.470 no . . .
H81A C81 H81C 109.468 no . . .
H81B C81 H81C 109.474 no . . .
Cl1 C82 H82A 108.438 no . . .
Cl1 C82 H82B 108.429 no . . .
Cl2 C82 H82A 108.439 no . . .
Cl2 C82 H82B 108.439 no . . .
H82A C82 H82B 107.481 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 O1 C36 C37 173.1(3) no . . . .
C36 O1 C2 C1 -176.2(3) no . . . .
C36 O1 C2 C3 3.3(5) no . . . .
C43 O2 C5 C4 158.8(4) no . . . .
C43 O2 C5 C6 -21.1(5) no . . . .
C9 O3 C44 C45 -178.0(3) no . . . .
C44 O3 C9 C8 170.4(4) no . . . .
C44 O3 C9 C10 -11.2(6) no . . . .
C51 O4 C12 C11 -170.7(3) no . . . .
C51 O4 C12 C13 9.5(5) no . . . .
C16 O5 C52 C53 -178.4(3) no . . . .
C52 O5 C16 C15 173.7(3) no . . . .
C52 O5 C16 C17 -7.8(5) no . . . .
C59 O6 C19 C18 -165.4(3) no . . . .
C59 O6 C19 C20 15.8(5) no . . . .
C23 O7 C60 C61 170.8(3) no . . . .
C60 O7 C23 C22 -173.5(3) no . . . .
C60 O7 C23 C24 7.9(6) no . . . .
C67 O8 C26 C25 168.5(4) no . . . .
C67 O8 C26 C27 -11.0(5) no . . . .
C30 O9 C68 C69 -171.7(3) no . . . .
C68 O9 C30 C29 173.3(4) no . . . .
C68 O9 C30 C31 -6.2(5) no . . . .
C75 O10 C33 C32 170.1(3) no . . . .
C75 O10 C33 C34 -11.5(5) no . . . .
C2 C1 C6 C5 -0.5(5) no . . . .
C6 C1 C2 O1 178.2(3) no . . . .
C6 C1 C2 C3 -1.2(5) no . . . .
C2 C1 C35 C32 84.0(5) no . . . .
C35 C1 C2 O1 0.9(5) no . . . .
C35 C1 C2 C3 -178.5(3) no . . . .
C6 C1 C35 C32 -93.2(4) no . . . .
C35 C1 C6 C5 176.8(3) no . . . .
O1 C2 C3 C4 -177.7(3) no . . . .
C1 C2 C3 C4 1.7(5) no . . . .
C2 C3 C4 C5 -0.4(5) no . . . .
C2 C3 C4 C7 176.7(3) no . . . .
C3 C4 C5 O2 178.7(3) no . . . .
C3 C4 C5 C6 -1.3(5) no . . . .
C3 C4 C7 C8 -83.9(4) no . . . .
C5 C4 C7 C8 93.1(4) no . . . .
C7 C4 C5 O2 1.7(5) no . . . .
C7 C4 C5 C6 -178.4(3) no . . . .
O2 C5 C6 C1 -178.3(3) no . . . .
C4 C5 C6 C1 1.8(5) no . . . .
C4 C7 C8 C9 94.2(5) no . . . .
C4 C7 C8 C13 -83.0(4) no . . . .
C7 C8 C9 O3 1.3(6) no . . . .
C7 C8 C9 C10 -177.0(3) no . . . .
C7 C8 C13 C12 177.6(3) no . . . .
C9 C8 C13 C12 0.3(6) no . . . .
C13 C8 C9 O3 178.6(3) no . . . .
C13 C8 C9 C10 0.3(6) no . . . .
O3 C9 C10 C11 -178.6(3) no . . . .
C8 C9 C10 C11 -0.3(6) no . . . .
C9 C10 C11 C12 -0.1(5) no . . . .
C9 C10 C11 C14 179.7(3) no . . . .
C10 C11 C12 O4 -179.2(3) no . . . .
C10 C11 C12 C13 0.7(6) no . . . .
C10 C11 C14 C15 -98.6(5) no . . . .
C12 C11 C14 C15 81.1(4) no . . . .
C14 C11 C12 O4 1.1(5) no . . . .
C14 C11 C12 C13 -179.1(3) no . . . .
O4 C12 C13 C8 179.1(3) no . . . .
C11 C12 C13 C8 -0.8(6) no . . . .
C11 C14 C15 C16 91.2(4) no . . . .
C11 C14 C15 C20 -89.3(4) no . . . .
C14 C15 C16 O5 -0.7(5) no . . . .
C14 C15 C16 C17 -179.3(3) no . . . .
C14 C15 C20 C19 177.7(3) no . . . .
C16 C15 C20 C19 -2.7(5) no . . . .
C20 C15 C16 O5 179.7(3) no . . . .
C20 C15 C16 C17 1.1(5) no . . . .
O5 C16 C17 C18 -178.0(3) no . . . .
C15 C16 C17 C18 0.5(5) no . . . .
C16 C17 C18 C19 -0.6(5) no . . . .
C16 C17 C18 C21 174.2(3) no . . . .
C17 C18 C19 O6 -179.8(3) no . . . .
C17 C18 C19 C20 -0.9(5) no . . . .
C17 C18 C21 C22 -82.3(4) no . . . .
C19 C18 C21 C22 92.3(4) no . . . .
C21 C18 C19 O6 5.5(5) no . . . .
C21 C18 C19 C20 -175.6(3) no . . . .
O6 C19 C20 C15 -178.6(3) no . . . .
C18 C19 C20 C15 2.6(5) no . . . .
C18 C21 C22 C23 86.0(5) no . . . .
C18 C21 C22 C27 -90.2(5) no . . . .
C21 C22 C23 O7 4.1(6) no . . . .
C21 C22 C23 C24 -177.2(3) no . . . .
C21 C22 C27 C26 176.7(3) no . . . .
C23 C22 C27 C26 0.4(6) no . . . .
C27 C22 C23 O7 -179.7(3) no . . . .
C27 C22 C23 C24 -1.0(6) no . . . .
O7 C23 C24 C25 179.8(3) no . . . .
C22 C23 C24 C25 1.3(6) no . . . .
C23 C24 C25 C26 -0.9(6) no . . . .
C23 C24 C25 C28 178.8(4) no . . . .
C24 C25 C26 O8 -179.1(3) no . . . .
C24 C25 C26 C27 0.4(6) no . . . .
C24 C25 C28 C29 -95.5(4) no . . . .
C26 C25 C28 C29 84.2(5) no . . . .
C28 C25 C26 O8 1.2(6) no . . . .
C28 C25 C26 C27 -179.3(3) no . . . .
O8 C26 C27 C22 179.3(3) no . . . .
C25 C26 C27 C22 -0.1(6) no . . . .
C25 C28 C29 C30 92.6(4) no . . . .
C25 C28 C29 C34 -85.6(5) no . . . .
C28 C29 C30 O9 2.2(5) no . . . .
C28 C29 C30 C31 -178.2(3) no . . . .
C28 C29 C34 C33 178.8(3) no . . . .
C30 C29 C34 C33 0.6(5) no . . . .
C34 C29 C30 O9 -179.6(3) no . . . .
C34 C29 C30 C31 -0.0(5) no . . . .
O9 C30 C31 C32 -179.6(3) no . . . .
C29 C30 C31 C32 0.9(6) no . . . .
C30 C31 C32 C33 -2.3(5) no . . . .
C30 C31 C32 C35 176.3(3) no . . . .
C31 C32 C33 O10 -178.7(3) no . . . .
C31 C32 C33 C34 2.8(5) no . . . .
C31 C32 C35 C1 -87.4(4) no . . . .
C33 C32 C35 C1 91.1(5) no . . . .
C35 C32 C33 O10 2.7(5) no . . . .
C35 C32 C33 C34 -175.7(3) no . . . .
O10 C33 C34 C29 179.6(3) no . . . .
C32 C33 C34 C29 -2.0(5) no . . . .
O1 C36 C37 C38 34.5(5) no . . . .
O1 C36 C37 C42 -147.3(4) no . . . .
C36 C37 C38 C39 178.6(4) no . . . .
C36 C37 C42 C41 -178.8(4) no . . . .
C38 C37 C42 C41 -0.6(8) no . . . .
C42 C37 C38 C39 0.4(7) no . . . .
C37 C38 C39 C40 0.1(8) no . . . .
C38 C39 C40 C41 -0.4(8) no . . . .
C39 C40 C41 C42 0.3(9) no . . . .
C40 C41 C42 C37 0.2(9) no . . . .
O3 C44 C45 C46 -89.9(5) no . . . .
O3 C44 C45 C50 87.8(6) no . . . .
C44 C45 C46 C47 176.9(5) no . . . .
C44 C45 C50 C49 179.5(5) no . . . .
C46 C45 C50 C49 -2.7(9) no . . . .
C50 C45 C46 C47 -0.9(9) no . . . .
C45 C46 C47 C48 3.2(10) no . . . .
C46 C47 C48 C49 -1.8(11) no . . . .
C47 C48 C49 C50 -1.8(12) no . . . .
C48 C49 C50 C45 4.1(11) no . . . .
O5 C52 C53 C54 -64.9(5) no . . . .
O5 C52 C53 C58 118.8(4) no . . . .
C52 C53 C54 C55 -177.4(4) no . . . .
C52 C53 C58 C57 176.2(4) no . . . .
C54 C53 C58 C57 -0.2(7) no . . . .
C58 C53 C54 C55 -1.0(7) no . . . .
C53 C54 C55 C56 1.7(8) no . . . .
C54 C55 C56 C57 -1.3(8) no . . . .
C55 C56 C57 C58 0.2(8) no . . . .
C56 C57 C58 C53 0.6(8) no . . . .
O7 C60 C61 C62 23.1(5) no . . . .
O7 C60 C61 C66 -157.2(3) no . . . .
C60 C61 C62 C63 -179.5(3) no . . . .
C60 C61 C66 C65 179.3(4) no . . . .
C62 C61 C66 C65 -1.0(7) no . . . .
C66 C61 C62 C63 0.8(6) no . . . .
C61 C62 C63 C64 0.4(6) no . . . .
C62 C63 C64 C65 -1.6(7) no . . . .
C63 C64 C65 C66 1.3(8) no . . . .
C64 C65 C66 C61 -0.0(9) no . . . .
O9 C68 C69 C70 -52.6(7) no . . . .
O9 C68 C69 C74 127.6(5) no . . . .
C68 C69 C70 C71 178.9(6) no . . . .
C68 C69 C74 C73 -179.8(6) no . . . .
C70 C69 C74 C73 0.4(10) no . . . .
C74 C69 C70 C71 -1.3(10) no . . . .
C69 C70 C71 C72 -1.3(12) no . . . .
C70 C71 C72 C73 4.7(13) no . . . .
C71 C72 C73 C74 -5.6(12) no . . . .
C72 C73 C74 C69 3.1(12) no . . . .
C76 C77 C78 C79 170.6(10) no . . . .
C77 C78 C79 C80 161.7(12) no . . . .
C78 C79 C80 C81 179.0(11) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C31 3.134(6) no . .
O1 C32 3.328(6) no . .
O1 C35 2.778(6) no . .
O1 C38 2.791(5) no . .
O1 C42 3.597(7) no . .
O2 C7 2.800(7) no . .
O2 C8 3.502(6) no . .
O2 C13 3.349(5) no . .
O3 C3 3.374(5) no . .
O3 C4 3.505(6) no . .
O3 C7 2.792(6) no . .
O3 C46 3.177(7) no . .
O3 C50 3.172(9) no . .
O4 C14 2.779(6) no . .
O4 C15 3.297(5) no . .
O4 C20 3.118(5) no . .
O5 C10 3.483(5) no . .
O5 C11 3.497(5) no . .
O5 C14 2.831(5) no . .
O5 C54 3.003(8) no . .
O5 C58 3.457(8) no . .
O6 C21 2.811(6) no . .
O6 C22 3.526(5) no . .
O6 C27 3.460(5) no . .
O7 C17 3.178(5) no . .
O7 C18 3.383(5) no . .
O7 C21 2.773(6) no . .
O7 C62 2.763(6) no . .
O8 C28 2.804(5) no . .
O8 C29 3.380(5) no . .
O8 C34 3.190(5) no . .
O9 C24 3.498(5) no . .
O9 C25 3.524(5) no . .
O9 C28 2.798(6) no . .
O9 C70 2.897(7) no . .
O9 C74 3.515(7) no . .
O10 C1 3.504(6) no . .
O10 C6 3.460(6) no . .
O10 C35 2.819(6) no . .
C1 C4 2.834(6) no . .
C1 C31 3.321(5) no . .
C1 C33 3.380(6) no . .
C2 C5 2.780(6) no . .
C2 C31 3.587(6) no . .
C2 C32 3.307(6) no . .
C3 C6 2.767(7) no . .
C3 C8 3.273(5) no . .
C3 C36 2.810(6) no . .
C4 C9 3.380(6) no . .
C4 C13 3.268(5) no . .
C5 C8 3.378(6) no . .
C6 C32 3.396(5) no . .
C6 C43 2.845(7) no . .
C8 C11 2.823(5) no . .
C9 C12 2.777(6) no . .
C10 C13 2.773(7) no . .
C10 C15 3.460(6) no . .
C10 C44 2.872(7) no . .
C11 C16 3.401(5) no . .
C11 C20 3.362(6) no . .
C12 C15 3.301(5) no . .
C13 C51 2.804(7) no . .
C15 C18 2.824(6) no . .
C16 C19 2.787(7) no . .
C17 C20 2.748(6) no . .
C17 C22 3.264(7) no . .
C17 C23 3.544(6) no . .
C17 C52 2.778(8) no . .
C18 C23 3.320(5) no . .
C18 C27 3.342(6) no . .
C19 C22 3.373(5) no . .
C20 C59 2.854(9) no . .
C22 C25 2.830(5) no . .
C23 C26 2.772(7) no . .
C24 C27 2.763(6) no . .
C24 C29 3.437(5) no . .
C24 C60 2.849(7) no . .
C25 C30 3.408(5) no . .
C25 C34 3.350(5) no . .
C26 C29 3.346(5) no . .
C27 C67 2.800(8) no . .
C29 C32 2.820(5) no . .
C30 C33 2.786(6) no . .
C31 C34 2.755(7) no . .
C31 C68 2.813(7) no . .
C34 C75 2.799(7) no . .
C37 C40 2.782(7) no . .
C38 C41 2.744(9) no . .
C39 C42 2.749(7) no . .
C40 C74 3.543(9) no . .
C45 C48 2.784(8) no . .
C46 C49 2.723(10) no . .
C47 C50 2.761(8) no . .
C53 C56 2.773(10) no . .
C54 C57 2.737(9) no . .
C55 C58 2.756(8) no . .
C61 C64 2.782(8) no . .
C62 C65 2.760(10) no . .
C63 C66 2.742(6) no . .
C69 C72 2.794(8) no . .
C70 C73 2.747(8) no . .
C71 C74 2.725(8) no . .
Cl1 C41 3.491(7) no . .
Cl1 C66 3.526(7) no . .
Cl1 C70 3.557(10) no . .
O1 C3 3.510(4) no . 2_756
O2 C38 3.425(6) no . 2_756
O5 C63 3.447(5) no . 2_665
O7 O7 3.539(5) no . 2_765
O7 C23 3.497(5) no . 2_765
O8 C63 3.582(5) no . 2_765
O9 C56 3.538(7) no . 1_655
O10 C48 3.582(7) no . 2_756
C2 C2 3.578(5) no . 2_756
C3 O1 3.510(4) no . 2_756
C5 C38 3.561(6) no . 2_756
C23 O7 3.497(5) no . 2_765
C25 C62 3.534(6) no . 2_765
C26 C62 3.377(6) no . 2_765
C27 C62 3.551(6) no . 2_765
C30 C80 3.537(14) no . .
C31 C80 3.589(14) no . .
C38 O2 3.425(6) no . 2_756
C38 C5 3.561(6) no . 2_756
C41 Cl1 3.491(7) no . .
C41 C67 3.483(10) no . 1_545
C48 O10 3.582(7) no . 2_756
C56 O9 3.538(7) no . 1_455
C56 C69 3.462(10) no . 1_455
C56 C70 3.574(10) no . 1_455
C62 C25 3.534(6) no . 2_765
C62 C26 3.377(6) no . 2_765
C62 C27 3.551(6) no . 2_765
C63 O5 3.447(5) no . 2_665
C63 O8 3.582(5) no . 2_765
C66 Cl1 3.526(7) no . .
C67 C41 3.483(10) no . 1_565
C69 C56 3.462(10) no . 1_655
C70 Cl1 3.557(10) no . .
C70 C56 3.574(10) no . 1_655
C80 C30 3.537(14) no . .
C80 C31 3.589(14) no . .
O1 H3 2.6415 no . .
O1 H31 2.5376 no . .
O1 H35A 2.4779 no . .
O1 H38 2.5128 no . .
O2 H6 2.6450 no . .
O2 H7A 2.4200 no . .
O2 H13 2.6937 no . .
O3 H3 2.7370 no . .
O3 H7B 2.4098 no . .
O3 H10 2.6662 no . .
O3 H46 3.2478 no . .
O3 H50 3.2426 no . .
O4 H13 2.6229 no . .
O4 H14A 2.5006 no . .
O4 H20 2.5324 no . .
O5 H10 2.9723 no . .
O5 H14B 2.4809 no . .
O5 H17 2.6339 no . .
O5 H54 2.8747 no . .
O6 H20 2.6408 no . .
O6 H21B 2.4323 no . .
O6 H27 2.8815 no . .
O7 H17 2.5402 no . .
O7 H21A 2.4389 no . .
O7 H24 2.6542 no . .
O7 H52A 3.5756 no . .
O7 H62 2.4580 no . .
O8 H27 2.6353 no . .
O8 H28B 2.5021 no . .
O8 H34 2.5582 no . .
O9 H24 2.9507 no . .
O9 H28A 2.4228 no . .
O9 H31 2.6336 no . .
O9 H70 2.7287 no . .
O10 H6 2.9166 no . .
O10 H34 2.6353 no . .
O10 H35B 2.4583 no . .
C1 H3 3.2855 no . .
C1 H31 3.3535 no . .
C2 H6 3.2592 no . .
C2 H31 3.3173 no . .
C2 H35A 2.6621 no . .
C2 H35B 3.3051 no . .
C2 H36A 2.6015 no . .
C2 H36B 2.6897 no . .
C3 H7A 3.2864 no . .
C3 H7B 2.6370 no . .
C3 H36A 2.6788 no . .
C3 H36B 2.8109 no . .
C4 H6 3.2714 no . .
C4 H13 3.2714 no . .
C5 H3 3.2553 no . .
C5 H7A 2.6333 no . .
C5 H7B 3.2769 no . .
C5 H13 3.3049 no . .
C5 H43A 2.5664 no . .
C5 H43B 3.2117 no . .
C5 H43C 2.6890 no . .
C6 H35A 3.2833 no . .
C6 H35B 2.6378 no . .
C6 H43A 2.7853 no . .
C6 H43C 2.7729 no . .
C7 H3 2.6598 no . .
C7 H13 2.6685 no . .
C8 H3 3.2890 no . .
C8 H10 3.2819 no . .
C9 H3 3.3401 no . .
C9 H7A 3.2710 no . .
C9 H7B 2.6304 no . .
C9 H13 3.2531 no . .
C9 H44A 2.6975 no . .
C9 H44B 2.6720 no . .
C10 H14A 3.2539 no . .
C10 H14B 2.6037 no . .
C10 H44A 2.7857 no . .
C10 H44B 2.8671 no . .
C11 H13 3.2681 no . .
C11 H20 3.3906 no . .
C12 H10 3.2618 no . .
C12 H14A 2.6657 no . .
C12 H14B 3.2999 no . .
C12 H20 3.3537 no . .
C12 H51A 2.6580 no . .
C12 H51B 3.2101 no . .
C12 H51C 2.6045 no . .
C13 H7A 2.6517 no . .
C13 H7B 3.2998 no . .
C13 H51A 2.7326 no . .
C13 H51C 2.7424 no . .
C14 H10 2.6935 no . .
C14 H20 2.6646 no . .
C15 H10 3.5490 no . .
C15 H17 3.2783 no . .
C16 H14A 3.2958 no . .
C16 H14B 2.6490 no . .
C16 H20 3.2455 no . .
C16 H52A 2.6399 no . .
C16 H52B 2.6184 no . .
C17 H21A 2.6669 no . .
C17 H21B 3.3051 no . .
C17 H52A 2.6725 no . .
C17 H52B 2.7266 no . .
C18 H20 3.2640 no . .
C18 H27 3.4003 no . .
C19 H17 3.2451 no . .
C19 H21A 3.2932 no . .
C19 H21B 2.6525 no . .
C19 H27 3.4735 no . .
C19 H59A 3.2204 no . .
C19 H59B 2.6130 no . .
C19 H59C 2.6823 no . .
C20 H14A 2.6345 no . .
C20 H14B 3.2761 no . .
C20 H59B 2.8173 no . .
C20 H59C 2.7680 no . .
C21 H17 2.6685 no . .
C21 H27 2.6697 no . .
C22 H17 3.2818 no . .
C22 H24 3.2816 no . .
C23 H17 3.2414 no . .
C23 H21A 2.6580 no . .
C23 H21B 3.3010 no . .
C23 H27 3.2506 no . .
C23 H60A 2.5942 no . .
C23 H60B 2.7112 no . .
C24 H28A 2.6138 no . .
C24 H28B 3.2679 no . .
C24 H60A 2.7190 no . .
C24 H60B 2.8537 no . .
C24 H70 3.4765 no . .
C25 H27 3.2699 no . .
C25 H34 3.3552 no . .
C26 H24 3.2523 no . .
C26 H28A 3.3013 no . .
C26 H28B 2.6700 no . .
C26 H34 3.3244 no . .
C26 H67A 2.6477 no . .
C26 H67B 2.5951 no . .
C26 H67C 3.2079 no . .
C27 H21A 3.2730 no . .
C27 H21B 2.6252 no . .
C27 H67A 2.7115 no . .
C27 H67B 2.7424 no . .
C28 H24 2.6854 no . .
C28 H34 2.6813 no . .
C29 H24 3.5014 no . .
C29 H31 3.2603 no . .
C30 H28A 2.6251 no . .
C30 H28B 3.2668 no . .
C30 H34 3.2506 no . .
C30 H68A 2.7147 no . .
C30 H68B 2.6081 no . .
C31 H35A 2.6339 no . .
C31 H35B 3.2850 no . .
C31 H68A 2.8150 no . .
C31 H68B 2.6833 no . .
C32 H6 3.4730 no . .
C32 H34 3.2700 no . .
C33 H6 3.5662 no . .
C33 H31 3.2517 no . .
C33 H35A 3.2938 no . .
C33 H35B 2.6539 no . .
C33 H75A 2.5528 no . .
C33 H75B 3.1926 no . .
C33 H75C 2.6730 no . .
C34 H28A 3.2982 no . .
C34 H28B 2.6489 no . .
C34 H75A 2.6808 no . .
C34 H75C 2.7738 no . .
C35 H6 2.6975 no . .
C35 H31 2.6638 no . .
C36 H3 2.4922 no . .
C36 H31 3.4018 no . .
C36 H38 2.6872 no . .
C36 H42 2.6352 no . .
C36 H46 3.3435 no . .
C37 H31 3.3062 no . .
C37 H39 3.2679 no . .
C37 H41 3.2514 no . .
C37 H68A 2.9732 no . .
C38 H31 3.1093 no . .
C38 H36A 3.2986 no . .
C38 H36B 2.9515 no . .
C38 H40 3.2491 no . .
C38 H42 3.2360 no . .
C38 H68A 3.1880 no . .
C38 H68B 3.2336 no . .
C39 H41 3.2160 no . .
C39 H68A 3.4608 no . .
C39 H68B 3.1834 no . .
C39 H74 3.4296 no . .
C40 H38 3.2437 no . .
C40 H42 3.2525 no . .
C40 H68A 3.5279 no . .
C40 H68B 3.5771 no . .
C40 H74 3.2138 no . .
C41 H39 3.2160 no . .
C41 H68A 3.3307 no . .
C42 H36A 2.5875 no . .
C42 H36B 2.9576 no . .
C42 H38 3.2324 no . .
C42 H40 3.2599 no . .
C42 H46 3.4512 no . .
C42 H47 3.5181 no . .
C42 H68A 3.0486 no . .
C43 H6 2.5511 no . .
C44 H10 2.5754 no . .
C44 H46 2.6563 no . .
C44 H50 2.7046 no . .
C44 H54 3.4026 no . .
C44 H55 3.5708 no . .
C45 H47 3.2562 no . .
C45 H49 3.2731 no . .
C46 H36A 3.3152 no . .
C46 H36B 3.4338 no . .
C46 H42 3.4162 no . .
C46 H44A 2.6335 no . .
C46 H44B 3.2839 no . .
C46 H48 3.2311 no . .
C46 H50 3.2448 no . .
C47 H36B 3.5131 no . .
C47 H49 3.2105 no . .
C48 H46 3.2290 no . .
C48 H50 3.2463 no . .
C49 H47 3.2060 no . .
C50 H44A 3.2993 no . .
C50 H44B 2.6619 no . .
C50 H46 3.2348 no . .
C50 H48 3.2576 no . .
C51 H13 2.4851 no . .
C51 H20 3.3305 no . .
C51 H59B 3.5253 no . .
C52 H17 2.4412 no . .
C52 H54 2.6382 no . .
C52 H58 2.6458 no . .
C53 H55 3.2664 no . .
C53 H57 3.2482 no . .
C54 H10 3.5421 no . .
C54 H44A 3.0333 no . .
C54 H52A 2.7249 no . .
C54 H52B 3.2955 no . .
C54 H56 3.2415 no . .
C54 H58 3.2184 no . .
C55 H44A 3.2730 no . .
C55 H57 3.2468 no . .
C56 H54 3.2359 no . .
C56 H58 3.2385 no . .
C57 H55 3.2498 no . .
C58 H52A 3.1295 no . .
C58 H52B 2.5462 no . .
C58 H54 3.2163 no . .
C58 H56 3.2415 no . .
C59 H20 2.5513 no . .
C60 H17 3.3224 no . .
C60 H24 2.5475 no . .
C60 H52A 3.4958 no . .
C60 H62 2.7021 no . .
C60 H66 2.6441 no . .
C60 H70 3.0014 no . .
C61 H17 3.2946 no . .
C61 H52A 3.0025 no . .
C61 H63 3.2525 no . .
C61 H65 3.2893 no . .
C62 H17 3.0716 no . .
C62 H52A 3.2385 no . .
C62 H52B 3.2430 no . .
C62 H60A 3.2677 no . .
C62 H60B 3.0332 no . .
C62 H64 3.2253 no . .
C62 H66 3.2420 no . .
C63 H52B 3.2429 no . .
C63 H65 3.2192 no . .
C64 H58 3.4396 no . .
C64 H62 3.2203 no . .
C64 H66 3.2593 no . .
C65 H63 3.2165 no . .
C66 H52A 3.2466 no . .
C66 H60A 2.6251 no . .
C66 H60B 2.8973 no . .
C66 H62 3.2420 no . .
C66 H64 3.2645 no . .
C67 H27 2.4824 no . .
C67 H34 3.5581 no . .
C68 H31 2.4812 no . .
C68 H70 2.6775 no . .
C68 H74 2.6698 no . .
C69 H71 3.2703 no . .
C69 H73 3.2532 no . .
C70 H24 3.3256 no . .
C70 H60A 3.2370 no . .
C70 H60B 3.4964 no . .
C70 H68A 2.8258 no . .
C70 H68B 3.3275 no . .
C70 H72 3.2542 no . .
C70 H74 3.2284 no . .
C71 H66 3.5375 no . .
C71 H73 3.2209 no . .
C72 H70 3.2506 no . .
C72 H74 3.2229 no . .
C73 H71 3.2178 no . .
C74 H40 3.3882 no . .
C74 H68A 3.1066 no . .
C74 H68B 2.5907 no . .
C74 H70 3.2296 no . .
C74 H72 3.2335 no . .
C75 H34 2.4900 no . .
C76 H78A 2.6949 no . .
C76 H78B 2.8280 no . .
C77 H79A 2.9636 no . .
C77 H79B 2.7593 no . .
C78 H76A 3.3956 no . .
C78 H76B 2.7775 no . .
C78 H76C 2.9739 no . .
C78 H80A 2.5933 no . .
C78 H80B 2.6086 no . .
C79 H77A 2.7376 no . .
C79 H77B 2.8569 no . .
C79 H81A 3.1751 no . .
C79 H81B 2.4787 no . .
C79 H81C 2.6949 no . .
C80 H78A 2.7196 no . .
C80 H78B 2.4778 no . .
C81 H79A 2.5373 no . .
C81 H79B 2.5522 no . .
H3 H7A 3.5469 no . .
H3 H7B 2.4727 no . .
H3 H36A 2.2275 no . .
H3 H36B 2.3304 no . .
H3 H46 3.5533 no . .
H6 H35A 3.5354 no . .
H6 H35B 2.4576 no . .
H6 H43A 2.4516 no . .
H6 H43B 3.5203 no . .
H6 H43C 2.2456 no . .
H7A H13 2.4916 no . .
H7B H13 3.5602 no . .
H10 H14A 3.5049 no . .
H10 H14B 2.4207 no . .
H10 H44A 2.2848 no . .
H10 H44B 2.4787 no . .
H10 H54 3.0470 no . .
H13 H51A 2.2262 no . .
H13 H51B 3.4557 no . .
H13 H51C 2.3258 no . .
H14A H20 2.4488 no . .
H14B H20 3.5229 no . .
H17 H21A 2.4927 no . .
H17 H21B 3.5563 no . .
H17 H52A 2.1544 no . .
H17 H52B 2.2827 no . .
H17 H60A 3.5307 no . .
H17 H62 2.8169 no . .
H20 H51B 3.2023 no . .
H20 H51C 3.5868 no . .
H20 H59A 3.5199 no . .
H20 H59B 2.4659 no . .
H20 H59C 2.2384 no . .
H21A H27 3.5268 no . .
H21A H62 2.9492 no . .
H21B H27 2.4454 no . .
H24 H28A 2.4257 no . .
H24 H28B 3.5130 no . .
H24 H60A 2.2923 no . .
H24 H60B 2.3790 no . .
H24 H70 2.5848 no . .
H27 H59A 3.5742 no . .
H27 H67A 2.1906 no . .
H27 H67B 2.3478 no . .
H27 H67C 3.4501 no . .
H28A H34 3.5590 no . .
H28B H34 2.4875 no . .
H31 H35A 2.4520 no . .
H31 H35B 3.5330 no . .
H31 H38 2.9163 no . .
H31 H68A 2.3203 no . .
H31 H68B 2.2212 no . .
H34 H67C 3.5137 no . .
H34 H75A 2.2817 no . .
H34 H75B 3.4606 no . .
H34 H75C 2.2711 no . .
H35A H38 3.1313 no . .
H36A H38 3.5765 no . .
H36A H42 2.3975 no . .
H36A H46 2.7172 no . .
H36B H38 3.0266 no . .
H36B H42 3.0451 no . .
H36B H46 3.2132 no . .
H36B H47 3.3240 no . .
H38 H39 2.3351 no . .
H38 H68B 3.4807 no . .
H39 H40 2.3114 no . .
H39 H68B 3.4030 no . .
H39 H74 3.4066 no . .
H40 H41 2.3142 no . .
H40 H74 3.0257 no . .
H41 H42 2.3442 no . .
H42 H46 2.6540 no . .
H42 H47 3.1172 no . .
H42 H68A 3.4536 no . .
H44A H46 2.4416 no . .
H44A H50 3.5875 no . .
H44A H54 2.4209 no . .
H44A H55 2.9035 no . .
H44B H46 3.5268 no . .
H44B H50 2.5236 no . .
H46 H47 2.2936 no . .
H46 H54 3.5966 no . .
H46 H55 3.3638 no . .
H47 H48 2.3447 no . .
H48 H49 2.2649 no . .
H49 H50 2.3736 no . .
H51B H59B 3.1283 no . .
H51B H59C 3.4622 no . .
H51C H59B 3.3076 no . .
H52A H54 2.6546 no . .
H52A H58 3.3366 no . .
H52A H60A 3.3342 no . .
H52B H54 3.5797 no . .
H52B H58 2.3280 no . .
H52B H62 3.4767 no . .
H52B H63 3.4810 no . .
H54 H55 2.3328 no . .
H55 H56 2.3386 no . .
H56 H57 2.3268 no . .
H57 H58 2.3196 no . .
H58 H64 3.3132 no . .
H60A H62 3.5383 no . .
H60A H66 2.4705 no . .
H60A H70 2.3311 no . .
H60A H71 3.5531 no . .
H60B H62 3.1561 no . .
H60B H66 2.9310 no . .
H60B H70 2.8033 no . .
H60B H71 3.1127 no . .
H62 H63 2.3122 no . .
H63 H64 2.2779 no . .
H64 H65 2.3334 no . .
H65 H66 2.3674 no . .
H66 H70 3.1477 no . .
H66 H71 3.0079 no . .
H68A H70 2.8053 no . .
H68A H74 3.2720 no . .
H68B H74 2.3775 no . .
H70 H71 2.3238 no . .
H71 H72 2.3261 no . .
H72 H73 2.3229 no . .
H73 H74 2.3067 no . .
H76A H77A 2.5198 no . .
H76A H77B 2.3456 no . .
H76A H78B 3.5796 no . .
H76B H77A 2.9185 no . .
H76B H77B 2.5501 no . .
H76B H78A 2.8178 no . .
H76B H78B 2.6485 no . .
H76C H77A 2.3684 no . .
H76C H77B 2.9107 no . .
H76C H78A 2.7297 no . .
H76C H78B 3.3471 no . .
H77A H78A 2.2958 no . .
H77A H78B 2.7380 no . .
H77A H79A 2.7798 no . .
H77A H79B 2.8444 no . .
H77B H78A 2.7365 no . .
H77B H78B 2.1758 no . .
H77B H79A 3.3850 no . .
H77B H79B 2.6824 no . .
H78A H79A 2.2717 no . .
H78A H79B 2.8453 no . .
H78A H80A 2.5197 no . .
H78A H80B 3.0633 no . .
H78B H79A 2.8378 no . .
H78B H79B 2.4835 no . .
H78B H80A 2.6438 no . .
H78B H80B 2.2835 no . .
H79A H80A 2.2450 no . .
H79A H80B 2.7519 no . .
H79A H81A 3.4641 no . .
H79A H81B 2.6756 no . .
H79A H81C 2.5045 no . .
H79B H80A 2.7521 no . .
H79B H80B 2.2329 no . .
H79B H81A 3.3556 no . .
H79B H81B 2.2829 no . .
H79B H81C 3.0396 no . .
H80A H81A 2.4040 no . .
H80A H81B 2.8111 no . .
H80A H81C 2.2390 no . .
H80B H81A 2.2281 no . .
H80B H81B 2.4181 no . .
H80B H81C 2.8076 no . .
Cl1 H41 2.8628 no . .
Cl1 H42 3.4553 no . .
Cl1 H65 3.2019 no . 2_755
Cl1 H66 2.6717 no . .
Cl1 H70 3.5706 no . .
Cl1 H81A 3.3894 no . .
Cl2 H41 3.3437 no . .
Cl2 H42 3.3192 no . .
Cl2 H55 3.4250 no . .
Cl2 H59A 3.0453 no . 1_545
Cl2 H71 3.0706 no . 2_755
Cl2 H72 3.2958 no . 2_755
O1 H80A 2.8814 no . .
O2 H38 3.2871 no . 2_756
O2 H76C 3.2466 no . .
O4 H39 2.8862 no . 1_465
O4 H77A 3.1487 no . .
O5 H28B 3.3140 no . 1_455
O5 H63 2.5567 no . 2_665
O5 H81B 3.5113 no . .
O6 H73 3.4939 no . 1_465
O6 H74 3.3862 no . 1_465
O7 H81B 3.5452 no . .
O8 H14A 3.5404 no . 1_655
O8 H14B 2.9374 no . 1_655
O8 H63 3.3989 no . 2_765
O8 H77B 3.3699 no . .
O9 H56 3.3576 no . 1_655
O9 H80B 2.7880 no . .
O10 H48 3.1427 no . 2_756
O10 H76B 2.8364 no . .
C1 H36B 2.9624 no . 2_756
C1 H78A 3.1692 no . .
C1 H80A 3.5891 no . .
C2 H36B 3.3433 no . 2_756
C2 H78A 3.2994 no . .
C2 H80A 2.9144 no . .
C3 H36B 3.5553 no . 2_756
C3 H78A 3.3372 no . .
C3 H80A 3.1891 no . .
C4 H36B 3.4603 no . 2_756
C4 H38 2.9560 no . 2_756
C4 H78A 3.2224 no . .
C5 H36B 3.0950 no . 2_756
C5 H38 3.2235 no . 2_756
C5 H76C 3.5243 no . .
C5 H78A 3.0399 no . .
C6 H36B 2.8094 no . 2_756
C6 H78A 3.0260 no . .
C7 H38 2.8648 no . 2_756
C7 H49 3.4868 no . 2_656
C7 H51A 3.3862 no . 2_666
C7 H51B 3.5717 no . 2_666
C8 H51A 3.3080 no . 2_666
C8 H75A 3.2850 no . 1_455
C8 H79A 3.5700 no . .
C9 H75A 3.0219 no . 1_455
C9 H79A 3.2792 no . .
C10 H28B 3.5333 no . 1_455
C10 H34 3.2687 no . 1_455
C10 H75A 3.0200 no . 1_455
C10 H79A 3.0986 no . .
C11 H75A 3.2795 no . 1_455
C11 H79A 3.2410 no . .
C12 H75A 3.4964 no . 1_455
C12 H77A 3.1889 no . .
C12 H79A 3.5264 no . .
C13 H51A 2.8828 no . 2_666
C13 H75A 3.5048 no . 1_455
C13 H77A 3.4692 no . .
C14 H28B 3.5503 no . 1_455
C14 H40 3.2852 no . 1_465
C14 H63 3.3577 no . 2_665
C14 H64 3.5526 no . 2_665
C14 H67C 3.2784 no . 1_455
C15 H40 3.3996 no . 1_465
C15 H63 3.3250 no . 2_665
C15 H64 3.0657 no . 2_665
C16 H63 2.9736 no . 2_665
C16 H64 3.2386 no . 2_665
C16 H79A 3.5159 no . .
C16 H79B 3.2766 no . .
C17 H58 3.0416 no . 2_665
C17 H79B 3.1297 no . .
C18 H57 3.2661 no . 2_665
C18 H58 3.4387 no . 2_665
C18 H79B 3.3880 no . .
C19 H73 3.5929 no . 1_465
C19 H77A 3.5902 no . .
C20 H39 3.5706 no . 1_465
C20 H40 3.1133 no . 1_465
C20 H64 3.3621 no . 2_665
C20 H77A 3.3502 no . .
C21 H57 3.0005 no . 2_665
C21 H60B 2.8858 no . 2_765
C22 H60B 2.9627 no . 2_765
C22 H62 3.5761 no . 2_765
C22 H79B 3.4601 no . .
C23 H60B 3.4922 no . 2_765
C23 H62 3.3846 no . 2_765
C23 H79B 3.3051 no . .
C24 H21A 3.5463 no . 2_765
C24 H62 3.0753 no . 2_765
C24 H79B 3.5526 no . .
C24 H80B 3.3202 no . .
C25 H62 2.9790 no . 2_765
C25 H80B 3.5762 no . .
C26 H62 3.1727 no . 2_765
C26 H63 3.5870 no . 2_765
C26 H77B 3.1057 no . .
C27 H60B 3.5092 no . 2_765
C27 H62 3.4613 no . 2_765
C27 H77B 3.0128 no . .
C28 H10 3.4865 no . 1_655
C28 H14B 3.5724 no . 1_655
C29 H10 3.5121 no . 1_655
C29 H44B 2.9149 no . 1_655
C29 H78B 3.0205 no . .
C29 H80B 3.2207 no . .
C30 H44B 3.1446 no . 1_655
C30 H78B 3.2189 no . .
C30 H80A 3.5836 no . .
C30 H80B 2.6587 no . .
C31 H44B 3.2855 no . 1_655
C31 H50 3.2684 no . 1_655
C31 H78B 3.2707 no . .
C31 H80A 3.2473 no . .
C31 H80B 2.9881 no . .
C32 H44B 3.2451 no . 1_655
C32 H50 3.0199 no . 1_655
C32 H78B 3.1322 no . .
C33 H44B 2.9776 no . 1_655
C33 H50 3.5909 no . 1_655
C33 H76B 3.1690 no . .
C33 H78B 2.9368 no . .
C34 H10 3.2977 no . 1_655
C34 H44B 2.8185 no . 1_655
C34 H76B 3.3855 no . .
C34 H78B 2.8531 no . .
C35 H50 3.1745 no . 1_655
C36 H80A 3.0335 no . .
C37 H43A 3.1520 no . 2_756
C38 H7A 3.1209 no . 2_756
C38 H43A 3.2232 no . 2_756
C39 H7A 3.4985 no . 2_756
C39 H14A 3.4078 no . 1_645
C39 H20 3.2969 no . 1_645
C39 H43A 3.5150 no . 2_756
C39 H51B 3.4788 no . 1_645
C40 H14A 3.0380 no . 1_645
C40 H20 3.2992 no . 1_645
C40 H67B 3.4986 no . 1_545
C40 H67C 3.0613 no . 1_545
C41 H67B 3.1186 no . 1_545
C41 H67C 3.0845 no . 1_545
C42 H43A 3.3597 no . 2_756
C42 H81A 3.4649 no . .
C43 H67C 3.2170 no . 2_766
C43 H75C 3.0996 no . 2_766
C43 H76C 3.4315 no . .
C46 H59A 3.5076 no . 1_545
C47 H6 3.5335 no . 2_756
C47 H35B 3.3178 no . 2_756
C47 H59A 2.9632 no . 1_545
C47 H59B 3.5665 no . 1_545
C48 H6 3.5956 no . 2_756
C48 H35B 2.9385 no . 2_756
C48 H51B 3.4696 no . 1_545
C48 H59A 3.3519 no . 1_545
C48 H59B 3.3945 no . 1_545
C48 H75B 3.5823 no . 2_756
C49 H35B 3.0291 no . 2_756
C49 H51B 3.5589 no . 1_545
C50 H35B 3.4735 no . 2_756
C51 H7A 3.1019 no . 2_666
C51 H13 3.4206 no . 2_666
C51 H39 3.1706 no . 1_465
C51 H48 3.5848 no . 1_565
C51 H75B 3.3297 no . 2_766
C51 H76C 3.5347 no . .
C51 H77A 3.1866 no . .
C52 H63 3.0893 no . 2_665
C52 H81B 3.2940 no . .
C53 H28A 3.2719 no . 1_455
C53 H28B 3.5054 no . 1_455
C53 H63 3.5202 no . 2_665
C54 H28A 3.1685 no . 1_455
C54 H28B 3.5547 no . 1_455
C54 H81C 3.3964 no . .
C54 H82B 2.8759 no . .
C55 H28A 3.0233 no . 1_455
C55 H72 3.3754 no . 2_755
C55 H82A 3.5652 no . .
C55 H82B 3.0124 no . .
C56 H28A 2.9910 no . 1_455
C56 H72 2.8496 no . 2_755
C56 H73 3.5311 no . 2_755
C57 H21A 3.2575 no . 2_665
C57 H28A 3.0910 no . 1_455
C57 H72 3.3053 no . 2_755
C57 H73 3.0582 no . 2_755
C58 H21A 3.5610 no . 2_665
C58 H28A 3.2192 no . 1_455
C58 H62 3.5776 no . 2_665
C59 H47 3.5781 no . 1_565
C59 H74 3.1742 no . 1_465
C60 H21A 3.4866 no . 2_765
C60 H81B 3.2652 no . .
C62 H67B 3.5873 no . 2_765
C63 H14B 3.3582 no . 2_665
C63 H52B 3.4278 no . 2_665
C63 H67B 3.2116 no . 2_765
C64 H40 3.3949 no . 2_755
C64 H67B 3.2044 no . 2_765
C65 H41 3.4583 no . 2_755
C65 H67B 3.5425 no . 2_765
C65 H82A 3.2237 no . .
C66 H82A 3.4727 no . .
C67 H14A 3.3587 no . 1_655
C67 H14B 3.3833 no . 1_655
C67 H41 3.2077 no . 1_565
C67 H43B 3.4278 no . 2_766
C68 H56 3.5118 no . 1_655
C68 H80B 3.3186 no . .
C68 H81A 3.4886 no . .
C69 H56 2.6998 no . 1_655
C70 H56 2.8687 no . 1_655
C71 H56 3.0676 no . 1_655
C71 H82A 2.9603 no . 2_755
C72 H56 3.0906 no . 1_655
C72 H56 3.5155 no . 2_755
C72 H65 3.2148 no . 2_755
C72 H82A 2.7195 no . 2_755
C73 H56 2.9800 no . 1_655
C73 H57 3.5147 no . 2_755
C73 H65 3.2785 no . 2_755
C74 H56 2.7467 no . 1_655
C74 H59C 3.3280 no . 1_645
C75 H43B 3.2202 no . 2_766
C75 H43C 3.4558 no . 2_766
C75 H48 3.3914 no . 2_756
C75 H76B 2.9088 no . .
C76 H43C 3.5905 no . .
C76 H51C 3.0728 no . .
C76 H75C 3.1435 no . .
C77 H51C 3.1931 no . .
C77 H59B 3.3587 no . .
C80 H36A 3.2322 no . .
C80 H68A 3.3413 no . .
C81 H36A 3.3081 no . .
C81 H52A 3.3093 no . .
C81 H54 3.1978 no . .
C81 H60A 3.1201 no . .
C81 H68A 3.4429 no . .
C81 H82B 3.4714 no . .
C82 H41 3.5921 no . .
C82 H42 3.5065 no . .
C82 H55 3.5703 no . .
C82 H65 3.3879 no . .
C82 H66 3.2123 no . .
C82 H71 3.2807 no . 2_755
C82 H72 3.0991 no . 2_755
H3 H35A 3.2300 no . 2_756
H3 H80A 3.2958 no . .
H6 C47 3.5335 no . 2_756
H6 C48 3.5956 no . 2_756
H6 H36B 3.1162 no . 2_756
H6 H47 3.2849 no . 2_756
H6 H48 3.4180 no . 2_756
H6 H76B 3.4340 no . .
H6 H76C 3.4280 no . .
H6 H78A 3.4777 no . .
H7A C38 3.1209 no . 2_756
H7A C39 3.4985 no . 2_756
H7A C51 3.1019 no . 2_666
H7A H38 2.4573 no . 2_756
H7A H39 3.1974 no . 2_756
H7A H49 3.3664 no . 2_656
H7A H51A 2.6553 no . 2_666
H7A H51B 2.7444 no . 2_666
H7B H35A 3.0260 no . 2_756
H7B H38 2.7950 no . 2_756
H7B H49 2.7965 no . 2_656
H10 C28 3.4865 no . 1_455
H10 C29 3.5121 no . 1_455
H10 C34 3.2977 no . 1_455
H10 H28B 2.7562 no . 1_455
H10 H34 3.0156 no . 1_455
H10 H75A 3.4038 no . 1_455
H10 H79A 3.4340 no . .
H13 C51 3.4206 no . 2_666
H13 H13 3.5184 no . 2_666
H13 H51A 2.4791 no . 2_666
H13 H76C 3.5101 no . .
H13 H77A 3.5454 no . .
H14A O8 3.5404 no . 1_455
H14A C39 3.4078 no . 1_465
H14A C40 3.0380 no . 1_465
H14A C67 3.3587 no . 1_455
H14A H39 3.2011 no . 1_465
H14A H40 2.5006 no . 1_465
H14A H43B 3.3598 no . 2_666
H14A H64 3.4663 no . 2_665
H14A H67B 3.5760 no . 1_455
H14A H67C 2.6227 no . 1_455
H14B O8 2.9374 no . 1_455
H14B C28 3.5724 no . 1_455
H14B C63 3.3582 no . 2_665
H14B C67 3.3833 no . 1_455
H14B H28B 2.6021 no . 1_455
H14B H34 3.2644 no . 1_455
H14B H63 2.6484 no . 2_665
H14B H64 3.4050 no . 2_665
H14B H67B 3.5903 no . 1_455
H14B H67C 3.0314 no . 1_455
H17 H58 2.8146 no . 2_665
H17 H79B 3.4033 no . .
H17 H81B 3.3907 no . .
H20 C39 3.2969 no . 1_465
H20 C40 3.2992 no . 1_465
H20 H39 2.6621 no . 1_465
H20 H40 2.6725 no . 1_465
H20 H74 3.4743 no . 1_465
H20 H77A 3.3820 no . .
H21A C24 3.5463 no . 2_765
H21A C57 3.2575 no . 2_665
H21A C58 3.5610 no . 2_665
H21A C60 3.4866 no . 2_765
H21A H24 3.2353 no . 2_765
H21A H57 2.5894 no . 2_665
H21A H58 3.1821 no . 2_665
H21A H60B 2.6035 no . 2_765
H21B H57 2.8044 no . 2_665
H21B H60B 2.6896 no . 2_765
H21B H71 3.1848 no . 2_765
H24 H21A 3.2353 no . 2_765
H24 H62 3.4734 no . 2_765
H24 H80B 3.2584 no . .
H27 H77B 3.0436 no . .
H28A C53 3.2719 no . 1_655
H28A C54 3.1685 no . 1_655
H28A C55 3.0233 no . 1_655
H28A C56 2.9910 no . 1_655
H28A C57 3.0910 no . 1_655
H28A C58 3.2192 no . 1_655
H28A H55 3.4854 no . 1_655
H28A H56 3.4521 no . 1_655
H28A H57 3.5961 no . 1_655
H28B O5 3.3140 no . 1_655
H28B C10 3.5333 no . 1_655
H28B C14 3.5503 no . 1_655
H28B C53 3.5054 no . 1_655
H28B C54 3.5547 no . 1_655
H28B H10 2.7562 no . 1_655
H28B H14B 2.6021 no . 1_655
H28B H62 3.5907 no . 2_765
H28B H63 2.9768 no . 2_765
H31 H50 3.3836 no . 1_655
H31 H80A 3.1823 no . .
H31 H80B 3.1985 no . .
H34 C10 3.2687 no . 1_655
H34 H10 3.0156 no . 1_655
H34 H14B 3.2644 no . 1_655
H34 H44B 3.2446 no . 1_655
H34 H76B 3.2340 no . .
H34 H78B 3.2758 no . .
H35A H3 3.2300 no . 2_756
H35A H7B 3.0260 no . 2_756
H35A H50 2.8377 no . 1_655
H35B C47 3.3178 no . 2_756
H35B C48 2.9385 no . 2_756
H35B C49 3.0291 no . 2_756
H35B C50 3.4735 no . 2_756
H35B H48 3.1794 no . 2_756
H35B H49 3.3425 no . 2_756
H35B H50 3.1317 no . 1_655
H36A C80 3.2322 no . .
H36A C81 3.3081 no . .
H36A H80A 2.4194 no . .
H36A H81A 3.2572 no . .
H36A H81C 2.9348 no . .
H36B C1 2.9624 no . 2_756
H36B C2 3.3433 no . 2_756
H36B C3 3.5553 no . 2_756
H36B C4 3.4603 no . 2_756
H36B C5 3.0950 no . 2_756
H36B C6 2.8094 no . 2_756
H36B H6 3.1162 no . 2_756
H36B H43A 3.2838 no . 2_756
H38 O2 3.2871 no . 2_756
H38 C4 2.9560 no . 2_756
H38 C5 3.2235 no . 2_756
H38 C7 2.8648 no . 2_756
H38 H7A 2.4573 no . 2_756
H38 H7B 2.7950 no . 2_756
H38 H43A 3.5925 no . 2_756
H39 O4 2.8862 no . 1_645
H39 C20 3.5706 no . 1_645
H39 C51 3.1706 no . 1_645
H39 H7A 3.1974 no . 2_756
H39 H14A 3.2011 no . 1_645
H39 H20 2.6621 no . 1_645
H39 H51B 2.5928 no . 1_645
H39 H59C 2.9636 no . 1_645
H40 C14 3.2852 no . 1_645
H40 C15 3.3996 no . 1_645
H40 C20 3.1133 no . 1_645
H40 C64 3.3949 no . 2_755
H40 H14A 2.5006 no . 1_645
H40 H20 2.6725 no . 1_645
H40 H64 2.7734 no . 2_755
H40 H67B 3.3378 no . 1_545
H40 H67C 3.0339 no . 1_545
H41 Cl1 2.8628 no . .
H41 Cl2 3.3437 no . .
H41 C65 3.4583 no . 2_755
H41 C67 3.2077 no . 1_545
H41 C82 3.5921 no . .
H41 H65 3.2177 no . 2_755
H41 H67A 3.4787 no . 1_545
H41 H67B 2.6150 no . 1_545
H41 H67C 3.0676 no . 1_545
H42 Cl1 3.4553 no . .
H42 Cl2 3.3192 no . .
H42 C82 3.5065 no . .
H42 H81A 3.0806 no . .
H42 H81C 3.3780 no . .
H42 H82B 3.3274 no . .
H43A C37 3.1520 no . 2_756
H43A C38 3.2232 no . 2_756
H43A C39 3.5150 no . 2_756
H43A C42 3.3597 no . 2_756
H43A H36B 3.2838 no . 2_756
H43A H38 3.5925 no . 2_756
H43A H47 3.0577 no . 2_756
H43A H67A 3.3819 no . 2_766
H43A H67C 2.9628 no . 2_766
H43B C67 3.4278 no . 2_766
H43B C75 3.2202 no . 2_766
H43B H14A 3.3598 no . 2_666
H43B H67A 3.4837 no . 2_766
H43B H67C 2.6205 no . 2_766
H43B H75A 3.3153 no . 2_766
H43B H75B 3.3065 no . 2_766
H43B H75C 2.5634 no . 2_766
H43C C75 3.4558 no . 2_766
H43C C76 3.5905 no . .
H43C H75B 3.2941 no . 2_766
H43C H75C 2.7573 no . 2_766
H43C H76A 3.0831 no . 2_766
H43C H76B 3.5464 no . .
H43C H76B 3.3618 no . 2_766
H43C H76C 2.7905 no . .
H44A H81C 3.1574 no . .
H44B C29 2.9149 no . 1_455
H44B C30 3.1446 no . 1_455
H44B C31 3.2855 no . 1_455
H44B C32 3.2451 no . 1_455
H44B C33 2.9776 no . 1_455
H44B C34 2.8185 no . 1_455
H44B H34 3.2446 no . 1_455
H44B H75A 3.5151 no . 1_455
H46 H81C 3.3348 no . .
H47 C59 3.5781 no . 1_545
H47 H6 3.2849 no . 2_756
H47 H43A 3.0577 no . 2_756
H47 H59A 2.8567 no . 1_545
H47 H59B 3.4431 no . 1_545
H48 O10 3.1427 no . 2_756
H48 C51 3.5848 no . 1_545
H48 C75 3.3914 no . 2_756
H48 H6 3.4180 no . 2_756
H48 H35B 3.1794 no . 2_756
H48 H51B 2.9555 no . 1_545
H48 H51C 3.3349 no . 1_545
H48 H59A 3.4846 no . 1_545
H48 H59B 3.1107 no . 1_545
H48 H75B 2.7718 no . 2_756
H48 H76A 3.1340 no . 1_545
H49 C7 3.4868 no . 2_656
H49 H7A 3.3664 no . 2_656
H49 H7B 2.7965 no . 2_656
H49 H35B 3.3425 no . 2_756
H49 H50 3.5834 no . 2_656
H49 H51B 3.1082 no . 1_545
H50 C31 3.2684 no . 1_455
H50 C32 3.0199 no . 1_455
H50 C33 3.5909 no . 1_455
H50 C35 3.1745 no . 1_455
H50 H31 3.3836 no . 1_455
H50 H35A 2.8377 no . 1_455
H50 H35B 3.1317 no . 1_455
H50 H49 3.5834 no . 2_656
H50 H50 3.4163 no . 2_656
H51A C7 3.3862 no . 2_666
H51A C8 3.3080 no . 2_666
H51A C13 2.8828 no . 2_666
H51A H7A 2.6553 no . 2_666
H51A H13 2.4791 no . 2_666
H51A H51A 3.1344 no . 2_666
H51A H75B 3.2315 no . 2_766
H51B C7 3.5717 no . 2_666
H51B C39 3.4788 no . 1_465
H51B C48 3.4696 no . 1_565
H51B C49 3.5589 no . 1_565
H51B H7A 2.7444 no . 2_666
H51B H39 2.5928 no . 1_465
H51B H48 2.9555 no . 1_565
H51B H49 3.1082 no . 1_565
H51B H75B 3.3470 no . 2_766
H51C C76 3.0728 no . .
H51C C77 3.1931 no . .
H51C H48 3.3349 no . 1_565
H51C H75B 2.8719 no . 2_766
H51C H76A 3.1257 no . .
H51C H76C 2.5578 no . .
H51C H77A 2.4748 no . .
H52A C81 3.3093 no . .
H52A H81B 2.4660 no . .
H52A H81C 3.3607 no . .
H52B C63 3.4278 no . 2_665
H52B H52B 2.9277 no . 2_665
H52B H58 3.0131 no . 2_665
H52B H63 2.8390 no . 2_665
H54 C81 3.1978 no . .
H54 H81B 3.0768 no . .
H54 H81C 2.5031 no . .
H54 H82B 2.7546 no . .
H55 Cl2 3.4250 no . .
H55 C82 3.5703 no . .
H55 H28A 3.4854 no . 1_455
H55 H82B 3.0211 no . .
H56 O9 3.3576 no . 1_455
H56 C68 3.5118 no . 1_455
H56 C69 2.6998 no . 1_455
H56 C70 2.8687 no . 1_455
H56 C71 3.0676 no . 1_455
H56 C72 3.0906 no . 1_455
H56 C72 3.5155 no . 2_755
H56 C73 2.9800 no . 1_455
H56 C74 2.7467 no . 1_455
H56 H28A 3.4521 no . 1_455
H56 H70 3.4076 no . 1_455
H56 H72 2.7298 no . 2_755
H56 H73 3.5843 no . 1_455
H56 H73 3.5242 no . 2_755
H56 H74 3.2213 no . 1_455
H57 C18 3.2661 no . 2_665
H57 C21 3.0005 no . 2_665
H57 C73 3.5147 no . 2_755
H57 H21A 2.5894 no . 2_665
H57 H21B 2.8044 no . 2_665
H57 H28A 3.5961 no . 1_455
H57 H72 3.4939 no . 2_755
H57 H73 2.6779 no . 2_755
H58 C17 3.0416 no . 2_665
H58 C18 3.4387 no . 2_665
H58 H17 2.8146 no . 2_665
H58 H21A 3.1821 no . 2_665
H58 H52B 3.0131 no . 2_665
H58 H62 3.1223 no . 2_665
H58 H63 3.4102 no . 2_665
H59A Cl2 3.0453 no . 1_565
H59A C46 3.5076 no . 1_565
H59A C47 2.9632 no . 1_565
H59A C48 3.3519 no . 1_565
H59A H47 2.8567 no . 1_565
H59A H48 3.4846 no . 1_565
H59A H74 3.4632 no . 1_465
H59B C47 3.5665 no . 1_565
H59B C48 3.3945 no . 1_565
H59B C77 3.3587 no . .
H59B H47 3.4431 no . 1_565
H59B H48 3.1107 no . 1_565
H59B H76A 3.2279 no . .
H59B H77A 2.8979 no . .
H59B H77B 3.0400 no . .
H59C C74 3.3280 no . 1_465
H59C H39 2.9636 no . 1_465
H59C H74 2.3991 no . 1_465
H60A C81 3.1201 no . .
H60A H80B 3.4562 no . .
H60A H81A 2.9652 no . .
H60A H81B 2.4880 no . .
H60B C21 2.8858 no . 2_765
H60B C22 2.9627 no . 2_765
H60B C23 3.4922 no . 2_765
H60B C27 3.5092 no . 2_765
H60B H21A 2.6035 no . 2_765
H60B H21B 2.6896 no . 2_765
H62 C22 3.5761 no . 2_765
H62 C23 3.3846 no . 2_765
H62 C24 3.0753 no . 2_765
H62 C25 2.9790 no . 2_765
H62 C26 3.1727 no . 2_765
H62 C27 3.4613 no . 2_765
H62 C58 3.5776 no . 2_665
H62 H24 3.4734 no . 2_765
H62 H28B 3.5907 no . 2_765
H62 H58 3.1223 no . 2_665
H63 O5 2.5567 no . 2_665
H63 O8 3.3989 no . 2_765
H63 C14 3.3577 no . 2_665
H63 C15 3.3250 no . 2_665
H63 C16 2.9736 no . 2_665
H63 C26 3.5870 no . 2_765
H63 C52 3.0893 no . 2_665
H63 C53 3.5202 no . 2_665
H63 H14B 2.6484 no . 2_665
H63 H28B 2.9768 no . 2_765
H63 H52B 2.8390 no . 2_665
H63 H58 3.4102 no . 2_665
H63 H67B 3.4770 no . 2_765
H64 C14 3.5526 no . 2_665
H64 C15 3.0657 no . 2_665
H64 C16 3.2386 no . 2_665
H64 C20 3.3621 no . 2_665
H64 H14A 3.4663 no . 2_665
H64 H14B 3.4050 no . 2_665
H64 H40 2.7734 no . 2_755
H64 H67B 3.4867 no . 2_765
H64 H73 3.3203 no . 2_755
H65 Cl1 3.2019 no . 2_755
H65 C72 3.2148 no . 2_755
H65 C73 3.2785 no . 2_755
H65 C82 3.3879 no . .
H65 H41 3.2177 no . 2_755
H65 H72 3.3315 no . 2_755
H65 H73 3.3590 no . 2_755
H65 H82A 2.5999 no . .
H65 H82B 3.5762 no . .
H66 Cl1 2.6717 no . .
H66 C82 3.2123 no . .
H66 H82A 3.0808 no . .
H66 H82B 3.1751 no . .
H67A H41 3.4787 no . 1_565
H67A H43A 3.3819 no . 2_766
H67A H43B 3.4837 no . 2_766
H67A H76A 3.2551 no . .
H67A H77B 3.0626 no . .
H67B C40 3.4986 no . 1_565
H67B C41 3.1186 no . 1_565
H67B C62 3.5873 no . 2_765
H67B C63 3.2116 no . 2_765
H67B C64 3.2044 no . 2_765
H67B C65 3.5425 no . 2_765
H67B H14A 3.5760 no . 1_655
H67B H14B 3.5903 no . 1_655
H67B H40 3.3378 no . 1_565
H67B H41 2.6150 no . 1_565
H67B H63 3.4770 no . 2_765
H67B H64 3.4867 no . 2_765
H67C C14 3.2784 no . 1_655
H67C C40 3.0613 no . 1_565
H67C C41 3.0845 no . 1_565
H67C C43 3.2170 no . 2_766
H67C H14A 2.6227 no . 1_655
H67C H14B 3.0314 no . 1_655
H67C H40 3.0339 no . 1_565
H67C H41 3.0676 no . 1_565
H67C H43A 2.9628 no . 2_766
H67C H43B 2.6205 no . 2_766
H68A C80 3.3413 no . .
H68A C81 3.4429 no . .
H68A H80A 3.2542 no . .
H68A H80B 2.8511 no . .
H68A H81A 2.7109 no . .
H70 Cl1 3.5706 no . .
H70 H56 3.4076 no . 1_655
H70 H80B 3.5813 no . .
H70 H81A 3.0237 no . .
H71 Cl2 3.0706 no . 2_755
H71 C82 3.2807 no . 2_755
H71 H21B 3.1848 no . 2_765
H71 H82A 2.7193 no . 2_755
H72 Cl2 3.2958 no . 2_755
H72 C55 3.3754 no . 2_755
H72 C56 2.8496 no . 2_755
H72 C57 3.3053 no . 2_755
H72 C82 3.0991 no . 2_755
H72 H56 2.7298 no . 2_755
H72 H57 3.4939 no . 2_755
H72 H65 3.3315 no . 2_755
H72 H82A 2.3202 no . 2_755
H72 H82B 3.4474 no . 2_755
H73 O6 3.4939 no . 1_645
H73 C19 3.5929 no . 1_645
H73 C56 3.5311 no . 2_755
H73 C57 3.0582 no . 2_755
H73 H56 3.5843 no . 1_655
H73 H56 3.5242 no . 2_755
H73 H57 2.6779 no . 2_755
H73 H64 3.3203 no . 2_755
H73 H65 3.3590 no . 2_755
H74 O6 3.3862 no . 1_645
H74 C59 3.1742 no . 1_645
H74 H20 3.4743 no . 1_645
H74 H56 3.2213 no . 1_655
H74 H59A 3.4632 no . 1_645
H74 H59C 2.3991 no . 1_645
H75A C8 3.2850 no . 1_655
H75A C9 3.0219 no . 1_655
H75A C10 3.0200 no . 1_655
H75A C11 3.2795 no . 1_655
H75A C12 3.4964 no . 1_655
H75A C13 3.5048 no . 1_655
H75A H10 3.4038 no . 1_655
H75A H43B 3.3153 no . 2_766
H75A H44B 3.5151 no . 1_655
H75B C48 3.5823 no . 2_756
H75B C51 3.3297 no . 2_766
H75B H43B 3.3065 no . 2_766
H75B H43C 3.2941 no . 2_766
H75B H48 2.7718 no . 2_756
H75B H51A 3.2315 no . 2_766
H75B H51B 3.3470 no . 2_766
H75B H51C 2.8719 no . 2_766
H75B H76A 3.3708 no . 2_766
H75B H76B 3.3541 no . .
H75B H76C 2.9500 no . 2_766
H75C C43 3.0996 no . 2_766
H75C C76 3.1435 no . .
H75C H43B 2.5634 no . 2_766
H75C H43C 2.7573 no . 2_766
H75C H76A 3.2967 no . .
H75C H76B 2.2424 no . .
H76A H43C 3.0831 no . 2_766
H76A H48 3.1340 no . 1_565
H76A H51C 3.1257 no . .
H76A H59B 3.2279 no . .
H76A H67A 3.2551 no . .
H76A H75B 3.3708 no . 2_766
H76A H75C 3.2967 no . .
H76B O10 2.8364 no . .
H76B C33 3.1690 no . .
H76B C34 3.3855 no . .
H76B C75 2.9088 no . .
H76B H6 3.4340 no . .
H76B H34 3.2340 no . .
H76B H43C 3.5464 no . .
H76B H43C 3.3618 no . 2_766
H76B H75B 3.3541 no . .
H76B H75C 2.2424 no . .
H76C O2 3.2466 no . .
H76C C5 3.5243 no . .
H76C C43 3.4315 no . .
H76C C51 3.5347 no . .
H76C H6 3.4280 no . .
H76C H13 3.5101 no . .
H76C H43C 2.7905 no . .
H76C H51C 2.5578 no . .
H76C H75B 2.9500 no . 2_766
H77A O4 3.1487 no . .
H77A C12 3.1889 no . .
H77A C13 3.4692 no . .
H77A C19 3.5902 no . .
H77A C20 3.3502 no . .
H77A C51 3.1866 no . .
H77A H13 3.5454 no . .
H77A H20 3.3820 no . .
H77A H51C 2.4748 no . .
H77A H59B 2.8979 no . .
H77B O8 3.3699 no . .
H77B C26 3.1057 no . .
H77B C27 3.0128 no . .
H77B H27 3.0436 no . .
H77B H59B 3.0400 no . .
H77B H67A 3.0626 no . .
H78A C1 3.1692 no . .
H78A C2 3.2994 no . .
H78A C3 3.3372 no . .
H78A C4 3.2224 no . .
H78A C5 3.0399 no . .
H78A C6 3.0260 no . .
H78A H6 3.4777 no . .
H78B C29 3.0205 no . .
H78B C30 3.2189 no . .
H78B C31 3.2707 no . .
H78B C32 3.1322 no . .
H78B C33 2.9368 no . .
H78B C34 2.8531 no . .
H78B H34 3.2758 no . .
H79A C8 3.5700 no . .
H79A C9 3.2792 no . .
H79A C10 3.0986 no . .
H79A C11 3.2410 no . .
H79A C12 3.5264 no . .
H79A C16 3.5159 no . .
H79A H10 3.4340 no . .
H79B C16 3.2766 no . .
H79B C17 3.1297 no . .
H79B C18 3.3880 no . .
H79B C22 3.4601 no . .
H79B C23 3.3051 no . .
H79B C24 3.5526 no . .
H79B H17 3.4033 no . .
H80A O1 2.8814 no . .
H80A C1 3.5891 no . .
H80A C2 2.9144 no . .
H80A C3 3.1891 no . .
H80A C30 3.5836 no . .
H80A C31 3.2473 no . .
H80A C36 3.0335 no . .
H80A H3 3.2958 no . .
H80A H31 3.1823 no . .
H80A H36A 2.4194 no . .
H80A H68A 3.2542 no . .
H80B O9 2.7880 no . .
H80B C24 3.3202 no . .
H80B C25 3.5762 no . .
H80B C29 3.2207 no . .
H80B C30 2.6587 no . .
H80B C31 2.9881 no . .
H80B C68 3.3186 no . .
H80B H24 3.2584 no . .
H80B H31 3.1985 no . .
H80B H60A 3.4562 no . .
H80B H68A 2.8511 no . .
H80B H70 3.5813 no . .
H81A Cl1 3.3894 no . .
H81A C42 3.4649 no . .
H81A C68 3.4886 no . .
H81A H36A 3.2572 no . .
H81A H42 3.0806 no . .
H81A H60A 2.9652 no . .
H81A H68A 2.7109 no . .
H81A H70 3.0237 no . .
H81A H82B 3.1140 no . .
H81B O5 3.5113 no . .
H81B O7 3.5452 no . .
H81B C52 3.2940 no . .
H81B C60 3.2652 no . .
H81B H17 3.3907 no . .
H81B H52A 2.4660 no . .
H81B H54 3.0768 no . .
H81B H60A 2.4880 no . .
H81B H82B 3.5531 no . .
H81C C54 3.3964 no . .
H81C H36A 2.9348 no . .
H81C H42 3.3780 no . .
H81C H44A 3.1574 no . .
H81C H46 3.3348 no . .
H81C H52A 3.3607 no . .
H81C H54 2.5031 no . .
H81C H82B 3.1911 no . .
H82A C55 3.5652 no . .
H82A C65 3.2237 no . .
H82A C66 3.4727 no . .
H82A C71 2.9603 no . 2_755
H82A C72 2.7195 no . 2_755
H82A H65 2.5999 no . .
H82A H66 3.0808 no . .
H82A H71 2.7193 no . 2_755
H82A H72 2.3202 no . 2_755
H82B C54 2.8759 no . .
H82B C55 3.0124 no . .
H82B C81 3.4714 no . .
H82B H42 3.3274 no . .
H82B H54 2.7546 no . .
H82B H55 3.0211 no . .
H82B H65 3.5762 no . .
H82B H66 3.1751 no . .
H82B H72 3.4474 no . 2_755
H82B H81A 3.1140 no . .
H82B H81B 3.5531 no . .
H82B H81C 3.1911 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
