# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1_2D4
_database_code_depnum_ccdc_archive 'CCDC 1424086'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C160 H112 O34'
_chemical_formula_moiety         '2(C60 H36 O12), 5(C8 H8 O2)'
_chemical_formula_weight         2578.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.8218(9)
_cell_length_b                   15.8756(11)
_cell_length_c                   38.6736(18)
_cell_angle_alpha                93.295(3)
_cell_angle_beta                 93.991(3)
_cell_angle_gamma                102.380(3)
_cell_volume                     7649.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      213
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_reflns_number            42603
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_theta_max         28.067
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_full        28.067
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.862
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.862
_reflns_number_total             22464
_reflns_number_gt                13044
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.1075
_refine_ls_wR_factor_ref         0.3604
_refine_ls_wR_factor_gt          0.3173
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22464
_refine_ls_number_parameters     1752
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] 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_diff_density_max         1.08
_refine_diff_density_min         -0.57
_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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6699(8) 0.7656(6) 0.2189(2) 0.197(5) Uani 1 1 d . . . . .
H1O H 0.6246 0.7863 0.2084 0.237 Uiso 1 1 calc R U . . .
O2 O 0.5420(8) 0.6826(6) 0.2177(2) 0.167(3) Uani 1 1 d . . . . .
O3 O 0.8119(4) 0.5853(3) 0.41514(10) 0.0899(15) Uani 1 1 d . . . . .
H3O H 0.7942 0.5956 0.4346 0.108 Uiso 1 1 calc R U . . .
O4 O 0.7636(4) 0.4496(3) 0.42921(9) 0.0746(13) Uani 1 1 d . . . . .
O5 O 1.2897(4) 0.0600(3) 0.42337(9) 0.0831(14) Uani 1 1 d . . . . .
O6 O 1.2046(5) -0.0695(3) 0.40003(10) 0.0954(16) Uani 1 1 d . . . . .
H6O H 1.2171 -0.0830 0.4198 0.114 Uiso 1 1 calc R U . . .
O7 O 1.5261(7) -0.1315(5) 0.2430(2) 0.203(5) Uani 1 1 d . . . . .
O8 O 1.4209(6) -0.2001(5) 0.20360(15) 0.144(3) Uani 1 1 d . . . . .
H8O H 1.4651 -0.2304 0.2048 0.173 Uiso 1 1 calc R U . . .
O9 O 1.1714(5) 0.0111(3) -0.01727(10) 0.0911(16) Uani 1 1 d . . . . .
O10 O 1.2188(4) 0.1420(3) -0.03545(10) 0.0861(15) Uani 1 1 d . . . . .
H10O H 1.2422 0.1148 -0.0506 0.103 Uiso 1 1 calc R U . . .
O11 O 0.6952(4) 0.3945(3) -0.02309(10) 0.0887(15) Uani 1 1 d . . . . .
H11O H 0.6768 0.4196 -0.0396 0.106 Uiso 1 1 calc R U . . .
O12 O 0.8321(4) 0.5074(3) -0.01797(10) 0.0868(14) Uani 1 1 d . . . . .
O13 O 0.9252(4) -0.2178(3) 0.28811(12) 0.0895(16) Uani 1 1 d . . . . .
H13O H 0.9629 -0.2532 0.2861 0.107 Uiso 1 1 calc R U . . .
O14 O 1.0219(4) -0.1569(3) 0.24718(12) 0.0792(14) Uani 1 1 d . . . . .
O15 O 0.7823(4) 0.0539(3) 0.07655(10) 0.0833(14) Uani 1 1 d . . . . .
H15O H 0.7986 0.0264 0.0600 0.100 Uiso 1 1 calc R U . . .
O16 O 0.7208(4) -0.0796(3) 0.09267(10) 0.0860(14) Uani 1 1 d . . . . .
O17 O 0.3764(4) 0.5336(3) 0.07872(10) 0.0829(14) Uani 1 1 d . . . . .
O18 O 0.2131(4) 0.4540(3) 0.08117(9) 0.0806(13) Uani 1 1 d . . . . .
H18O H 0.2040 0.4721 0.0620 0.097 Uiso 1 1 calc R U . . .
O19 O 0.1549(4) 0.7387(3) 0.24649(12) 0.0961(17) Uani 1 1 d . . . . .
H19O H 0.1128 0.7710 0.2471 0.115 Uiso 1 1 calc R U . . .
O20 O 0.0477(4) 0.6689(3) 0.28359(14) 0.0861(15) Uani 1 1 d . . . . .
O21 O 0.3106(4) 0.5068(3) 0.51061(9) 0.0791(13) Uani 1 1 d . . . . .
H21O H 0.2802 0.5177 0.5277 0.095 Uiso 1 1 calc R U . . .
O22 O 0.2612(4) 0.3724(3) 0.52699(10) 0.0844(14) Uani 1 1 d . . . . .
O23 O 0.7537(4) 0.1291(3) 0.54002(10) 0.0872(15) Uani 1 1 d . . . . .
O24 O 0.6601(4) 0.0007(3) 0.51726(10) 0.0914(15) Uani 1 1 d . . . . .
H24O H 0.6838 -0.0150 0.5354 0.110 Uiso 1 1 calc R U . . .
O25 O 0.7764(5) 0.4756(4) 0.13855(13) 0.1087(18) Uani 1 1 d . . . . .
O26 O 0.6431(5) 0.3853(4) 0.10681(15) 0.1018(17) Uani 1 1 d . . . . .
O27 O 0.3854(8) 0.7538(6) 0.0917(2) 0.169(3) Uani 1 1 d . . . . .
O28 O 0.4421(6) 0.6925(4) 0.13782(17) 0.122(2) Uani 1 1 d . . . . .
O29 O 0.0993(5) 0.3151(4) 0.34503(11) 0.0986(17) Uani 1 1 d . . . . .
O30 O 0.0973(7) 0.3661(5) 0.39885(14) 0.151(3) Uani 1 1 d . . . . .
O31 O 0.4471(8) 0.9263(6) 0.3562(2) 0.169(3) Uani 1 1 d . . . . .
O32 O 0.6204(10) 0.9462(9) 0.3585(3) 0.215(5) Uani 1 1 d . . . . .
O33 O 0.0411(6) 0.9628(5) 0.14325(14) 0.130(2) Uani 1 1 d . . . . .
O34 O -0.0665(6) 0.8357(5) 0.12323(15) 0.1085(18) Uani 1 1 d . . . . .
C1 C 0.9056(5) 0.4052(4) 0.21004(11) 0.0554(15) Uani 1 1 d . . . . .
H1 H 0.8853 0.4284 0.1898 0.067 Uiso 1 1 calc R U . . .
C2 C 0.8748(4) 0.4360(3) 0.24103(11) 0.0506(14) Uani 1 1 d . . . . .
C3 C 0.9019(4) 0.3979(4) 0.27195(11) 0.0507(14) Uani 1 1 d . . . . .
C4 C 0.9609(4) 0.3349(3) 0.26969(11) 0.0522(14) Uani 1 1 d . . . . .
H4 H 0.9788 0.3104 0.2899 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9955(4) 0.3057(3) 0.23808(11) 0.0501(14) Uani 1 1 d . . . . .
C6 C 1.0614(4) 0.2409(3) 0.23653(11) 0.0464(13) Uani 1 1 d . . . . .
C7 C 1.1040(4) 0.2106(3) 0.26672(11) 0.0482(13) Uani 1 1 d . . . . .
H7 H 1.0920 0.2348 0.2882 0.058 Uiso 1 1 calc R U . . .
C8 C 1.1620(4) 0.1477(3) 0.26634(11) 0.0495(13) Uani 1 1 d . . . . .
C9 C 1.1851(4) 0.1126(3) 0.23363(11) 0.0490(14) Uani 1 1 d . . . . .
C10 C 1.1427(4) 0.1419(4) 0.20367(11) 0.0525(14) Uani 1 1 d . . . . .
H10 H 1.1545 0.1174 0.1823 0.063 Uiso 1 1 calc R U . . .
C11 C 1.0832(4) 0.2061(3) 0.20406(11) 0.0473(13) Uani 1 1 d . . . . .
C12 C 1.0430(4) 0.2363(3) 0.17179(10) 0.0481(14) Uani 1 1 d . . . . .
C13 C 1.0596(5) 0.2030(3) 0.13934(11) 0.0528(15) Uani 1 1 d . . . . .
H13 H 1.0952 0.1578 0.1382 0.063 Uiso 1 1 calc R U . . .
C14 C 1.0265(5) 0.2329(3) 0.10841(10) 0.0505(14) Uani 1 1 d . . . . .
C15 C 0.9704(4) 0.3014(3) 0.11028(10) 0.0505(14) Uani 1 1 d . . . . .
C16 C 0.9557(4) 0.3363(3) 0.14220(11) 0.0487(14) Uani 1 1 d . . . . .
H16 H 0.9217 0.3825 0.1432 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9893(4) 0.3061(3) 0.17366(11) 0.0487(14) Uani 1 1 d . . . . .
C18 C 0.9662(5) 0.3405(4) 0.20724(11) 0.0530(15) Uani 1 1 d . . . . .
C19 C 0.8120(5) 0.5047(4) 0.23931(11) 0.0553(15) Uani 1 1 d . . . . .
C20 C 0.8498(6) 0.5768(4) 0.22065(14) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.9146 0.5821 0.2106 0.098 Uiso 1 1 calc R U . . .
C21 C 0.7913(7) 0.6396(5) 0.21710(16) 0.091(2) Uani 1 1 d . . . . .
H21 H 0.8176 0.6874 0.2049 0.109 Uiso 1 1 calc R U . . .
C22 C 0.6950(5) 0.6328(4) 0.23125(16) 0.0704(18) Uani 1 1 d . . . . .
C23 C 0.6594(5) 0.5606(4) 0.2491(2) 0.089(2) Uani 1 1 d . . . . .
H23 H 0.5937 0.5546 0.2585 0.106 Uiso 1 1 calc R U . . .
C24 C 0.7156(5) 0.4972(4) 0.25361(17) 0.0690(17) Uani 1 1 d . . . . .
H24 H 0.6891 0.4500 0.2661 0.083 Uiso 1 1 calc R U . . .
C25 C 0.6257(9) 0.6995(5) 0.2318(4) 0.187(7) Uani 1 1 d . . . . .
C26 C 0.8749(4) 0.4262(3) 0.30682(11) 0.0499(14) Uani 1 1 d . . . . .
C27 C 0.8916(5) 0.5131(4) 0.31820(12) 0.0537(14) Uani 1 1 d . . . . .
H27 H 0.9185 0.5550 0.3034 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8689(5) 0.5383(4) 0.35133(13) 0.0609(15) Uani 1 1 d . . . . .
H28 H 0.8816 0.5967 0.3587 0.073 Uiso 1 1 calc R U . . .
C29 C 0.8271(5) 0.4759(4) 0.37339(12) 0.0567(15) Uani 1 1 d . . . . .
C30 C 0.8121(5) 0.3894(4) 0.36298(12) 0.0559(15) Uani 1 1 d . . . . .
H30 H 0.7860 0.3476 0.3780 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8362(5) 0.3648(4) 0.33007(12) 0.0567(15) Uani 1 1 d . . . . .
H31 H 0.8265 0.3063 0.3233 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7986(5) 0.5020(4) 0.40886(14) 0.0636(16) Uani 1 1 d . . . . .
C33 C 1.1899(5) 0.1125(4) 0.30021(12) 0.0527(14) Uani 1 1 d . . . . .
C34 C 1.2369(5) 0.1662(4) 0.32846(12) 0.0559(14) Uani 1 1 d . . . . .
H34 H 1.2577 0.2253 0.3262 0.067 Uiso 1 1 calc R U . . .
C35 C 1.2542(5) 0.1340(4) 0.36053(12) 0.0584(15) Uani 1 1 d . . . . .
H35 H 1.2856 0.1717 0.3795 0.070 Uiso 1 1 calc R U . . .
C36 C 1.2253(5) 0.0478(4) 0.36416(12) 0.0615(16) Uani 1 1 d . . . . .
C37 C 1.1760(5) -0.0093(4) 0.33502(13) 0.0636(16) Uani 1 1 d . . . . .
H37 H 1.1551 -0.0684 0.3373 0.076 Uiso 1 1 calc R U . . .
C38 C 1.1599(5) 0.0234(4) 0.30385(12) 0.0593(16) Uani 1 1 d . . . . .
H38 H 1.1284 -0.0138 0.2847 0.071 Uiso 1 1 calc R U . . .
C39 C 1.2425(6) 0.0121(4) 0.39838(14) 0.0688(17) Uani 1 1 d . . . . .
C40 C 1.2528(4) 0.0477(3) 0.23087(11) 0.0493(14) Uani 1 1 d . . . . .
C41 C 1.3509(5) 0.0621(4) 0.24967(15) 0.0637(16) Uani 1 1 d . . . . .
H41 H 1.3751 0.1122 0.2642 0.076 Uiso 1 1 calc R U . . .
C42 C 1.4134(5) 0.0009(4) 0.24679(19) 0.0773(19) Uani 1 1 d . . . . .
H42 H 1.4798 0.0110 0.2595 0.093 Uiso 1 1 calc R U . . .
C43 C 1.3803(5) -0.0732(4) 0.22591(15) 0.0587(15) Uani 1 1 d . . . . .
C44 C 1.2840(5) -0.0869(4) 0.20660(13) 0.0664(17) Uani 1 1 d . . . . .
H44 H 1.2610 -0.1366 0.1918 0.080 Uiso 1 1 calc R U . . .
C45 C 1.2207(5) -0.0264(4) 0.20917(13) 0.0691(18) Uani 1 1 d . . . . .
H45 H 1.1553 -0.0362 0.1960 0.083 Uiso 1 1 calc R U . . .
C46 C 1.4480(5) -0.1379(4) 0.22548(16) 0.0639(16) Uani 1 1 d . . . . .
C47 C 1.0576(5) 0.1965(4) 0.07527(11) 0.0522(14) Uani 1 1 d . . . . .
C48 C 1.1030(5) 0.2486(4) 0.05063(11) 0.0567(15) Uani 1 1 d . . . . .
H48 H 1.1071 0.3078 0.0535 0.068 Uiso 1 1 calc R U . . .
C49 C 1.1423(5) 0.2160(4) 0.02203(12) 0.0596(15) Uani 1 1 d . . . . .
H49 H 1.1736 0.2529 0.0060 0.072 Uiso 1 1 calc R U . . .
C50 C 1.1354(5) 0.1277(4) 0.01707(12) 0.0589(16) Uani 1 1 d . . . . .
C51 C 1.0883(6) 0.0750(4) 0.04103(12) 0.0678(18) Uani 1 1 d . . . . .
H51 H 1.0817 0.0155 0.0377 0.081 Uiso 1 1 calc R U . . .
C52 C 1.0510(5) 0.1081(4) 0.06966(12) 0.0627(16) Uani 1 1 d . . . . .
H52 H 1.0205 0.0710 0.0858 0.075 Uiso 1 1 calc R U . . .
C53 C 1.1779(5) 0.0915(4) -0.01395(13) 0.0641(17) Uani 1 1 d . . . . .
C54 C 0.9227(4) 0.3344(3) 0.07872(11) 0.0498(14) Uani 1 1 d . . . . .
C55 C 0.9548(5) 0.4228(4) 0.07296(12) 0.0602(16) Uani 1 1 d . . . . .
H55 H 1.0058 0.4596 0.0884 0.072 Uiso 1 1 calc R U . . .
C56 C 0.9100(5) 0.4544(4) 0.04430(13) 0.0634(16) Uani 1 1 d . . . . .
H56 H 0.9337 0.5120 0.0398 0.076 Uiso 1 1 calc R U . . .
C57 C 0.8307(5) 0.4016(4) 0.02235(12) 0.0600(16) Uani 1 1 d . . . . .
C58 C 0.7961(5) 0.3151(4) 0.02831(13) 0.0666(17) Uani 1 1 d . . . . .
H58 H 0.7409 0.2796 0.0139 0.080 Uiso 1 1 calc R U . . .
C59 C 0.8456(5) 0.2821(4) 0.05631(12) 0.0605(16) Uani 1 1 d . . . . .
H59 H 0.8256 0.2235 0.0597 0.073 Uiso 1 1 calc R U . . .
C60 C 0.7839(6) 0.4378(5) -0.00844(13) 0.0627(16) Uani 1 1 d . . . . .
C61 C 0.6710(4) 0.1374(3) 0.29587(11) 0.0493(14) Uani 1 1 d . . . . .
H61 H 0.6893 0.1152 0.3166 0.059 Uiso 1 1 calc R U . . .
C62 C 0.7056(4) 0.1066(3) 0.26564(11) 0.0508(14) Uani 1 1 d . . . . .
C63 C 0.6766(4) 0.1389(3) 0.23402(11) 0.0501(14) Uani 1 1 d . . . . .
C64 C 0.6188(4) 0.2034(3) 0.23496(11) 0.0509(14) Uani 1 1 d . . . . .
H64 H 0.6035 0.2272 0.2143 0.061 Uiso 1 1 calc R U . . .
C65 C 0.5827(4) 0.2343(3) 0.26514(10) 0.0461(13) Uani 1 1 d . . . . .
C66 C 0.5160(4) 0.2979(3) 0.26438(11) 0.0453(13) Uani 1 1 d . . . . .
C67 C 0.4850(4) 0.3300(3) 0.23306(10) 0.0491(14) Uani 1 1 d . . . . .
H67 H 0.5096 0.3109 0.2126 0.059 Uiso 1 1 calc R U . . .
C68 C 0.4192(4) 0.3889(3) 0.23120(10) 0.0466(13) Uani 1 1 d . . . . .
C69 C 0.3817(4) 0.4185(3) 0.26224(11) 0.0478(13) Uani 1 1 d . . . . .
C70 C 0.4136(4) 0.3884(3) 0.29298(11) 0.0522(14) Uani 1 1 d . . . . .
H70 H 0.3898 0.4085 0.3134 0.063 Uiso 1 1 calc R U . . .
C71 C 0.4800(4) 0.3290(3) 0.29531(10) 0.0455(13) Uani 1 1 d . . . . .
C72 C 0.5115(4) 0.2974(3) 0.32863(10) 0.0455(13) Uani 1 1 d . . . . .
C73 C 0.4813(4) 0.3287(3) 0.35997(10) 0.0476(13) Uani 1 1 d . . . . .
H73 H 0.4434 0.3725 0.3596 0.057 Uiso 1 1 calc R U . . .
C74 C 0.5047(4) 0.2980(3) 0.39139(11) 0.0493(14) Uani 1 1 d . . . . .
C75 C 0.5628(4) 0.2316(3) 0.39224(11) 0.0496(14) Uani 1 1 d . . . . .
C76 C 0.5947(4) 0.2014(3) 0.36133(10) 0.0489(14) Uani 1 1 d . . . . .
H76 H 0.6336 0.1583 0.3619 0.059 Uiso 1 1 calc R U . . .
C77 C 0.5712(4) 0.2327(3) 0.32912(10) 0.0444(13) Uani 1 1 d . . . . .
C78 C 0.6089(4) 0.2013(3) 0.29697(11) 0.0469(13) Uani 1 1 d . . . . .
C79 C 0.7705(5) 0.0388(3) 0.26700(11) 0.0528(14) Uani 1 1 d . . . . .
C80 C 0.7431(5) -0.0310(4) 0.28695(12) 0.0630(17) Uani 1 1 d . . . . .
H80 H 0.6849 -0.0351 0.3003 0.076 Uiso 1 1 calc R U . . .
C81 C 0.8015(5) -0.0946(4) 0.28722(14) 0.0674(18) Uani 1 1 d . . . . .
H81 H 0.7827 -0.1408 0.3009 0.081 Uiso 1 1 calc R U . . .
C82 C 0.8873(5) -0.0902(4) 0.26737(13) 0.0593(16) Uani 1 1 d . . . . .
C83 C 0.9162(5) -0.0203(4) 0.24796(14) 0.0581(15) Uani 1 1 d . . . . .
H83 H 0.9748 -0.0166 0.2348 0.070 Uiso 1 1 calc R U . . .
C84 C 0.8592(5) 0.0449(4) 0.24772(12) 0.0543(15) Uani 1 1 d . . . . .
H84 H 0.8802 0.0924 0.2348 0.065 Uiso 1 1 calc R U . . .
C85 C 0.9511(5) -0.1583(4) 0.26650(16) 0.0651(17) Uani 1 1 d . . . . .
C86 C 0.6978(5) 0.1043(4) 0.19924(11) 0.0535(15) Uani 1 1 d . . . . .
C87 C 0.6643(5) 0.0160(4) 0.18949(12) 0.0590(16) Uani 1 1 d . . . . .
H87 H 0.6317 -0.0211 0.2053 0.071 Uiso 1 1 calc R U . . .
C88 C 0.6785(5) -0.0167(4) 0.15711(12) 0.0603(16) Uani 1 1 d . . . . .
H88 H 0.6558 -0.0757 0.1511 0.072 Uiso 1 1 calc R U . . .
C89 C 0.7268(5) 0.0377(4) 0.13323(12) 0.0579(15) Uani 1 1 d . . . . .
C90 C 0.7607(5) 0.1256(4) 0.14239(13) 0.0615(16) Uani 1 1 d . . . . .
H90 H 0.7934 0.1626 0.1266 0.074 Uiso 1 1 calc R U . . .
C91 C 0.7453(5) 0.1581(4) 0.17563(11) 0.0539(14) Uani 1 1 d . . . . .
H91 H 0.7676 0.2171 0.1818 0.065 Uiso 1 1 calc R U . . .
C92 C 0.7437(5) 0.0028(4) 0.09839(13) 0.0630(16) Uani 1 1 d . . . . .
C93 C 0.3899(5) 0.4149(3) 0.19575(11) 0.0510(14) Uani 1 1 d . . . . .
C94 C 0.4695(5) 0.4517(4) 0.17512(12) 0.0585(15) Uani 1 1 d . . . . .
H94 H 0.5411 0.4608 0.1835 0.070 Uiso 1 1 calc R U . . .
C95 C 0.4437(5) 0.4751(4) 0.14222(12) 0.0616(16) Uani 1 1 d . . . . .
H95 H 0.4972 0.5015 0.1288 0.074 Uiso 1 1 calc R U . . .
C96 C 0.3365(5) 0.4586(4) 0.12939(12) 0.0552(15) Uani 1 1 d . . . . .
C97 C 0.2568(5) 0.4200(4) 0.14913(12) 0.0558(15) Uani 1 1 d . . . . .
H97 H 0.1855 0.4084 0.1402 0.067 Uiso 1 1 calc R U . . .
C98 C 0.2831(5) 0.3985(4) 0.18226(12) 0.0571(15) Uani 1 1 d . . . . .
H98 H 0.2292 0.3730 0.1957 0.069 Uiso 1 1 calc R U . . .
C99 C 0.3096(6) 0.4845(4) 0.09377(14) 0.0618(16) Uani 1 1 d . . . . .
C100 C 0.3140(5) 0.4836(4) 0.26267(12) 0.0556(15) Uani 1 1 d . . . . .
C101 C 0.3406(5) 0.5577(4) 0.24495(12) 0.0596(16) Uani 1 1 d . . . . .
H101 H 0.4005 0.5658 0.2323 0.071 Uiso 1 1 calc R U . . .
C102 C 0.2796(5) 0.6201(4) 0.24581(14) 0.0635(17) Uani 1 1 d . . . . .
H102 H 0.2975 0.6688 0.2333 0.076 Uiso 1 1 calc R U . . .
C103 C 0.1919(5) 0.6094(4) 0.26535(14) 0.0633(17) Uani 1 1 d . . . . .
C104 C 0.1640(5) 0.5357(4) 0.28397(14) 0.0614(16) Uani 1 1 d . . . . .
H104 H 0.1049 0.5280 0.2970 0.074 Uiso 1 1 calc R U . . .
C105 C 0.2263(5) 0.4746(4) 0.28248(13) 0.0596(16) Uani 1 1 d . . . . .
H105 H 0.2091 0.4261 0.2951 0.072 Uiso 1 1 calc R U . . .
C106 C 0.1247(6) 0.6751(4) 0.26609(17) 0.0690(18) Uani 1 1 d . . . . .
C107 C 0.4581(4) 0.3309(3) 0.42249(10) 0.0503(14) Uani 1 1 d . . . . .
C108 C 0.4676(5) 0.4198(4) 0.42932(13) 0.0596(15) Uani 1 1 d . . . . .
H108 H 0.5076 0.4581 0.4154 0.072 Uiso 1 1 calc R U . . .
C109 C 0.4191(5) 0.4515(4) 0.45620(12) 0.0612(16) Uani 1 1 d . . . . .
H109 H 0.4266 0.5108 0.4605 0.073 Uiso 1 1 calc R U . . .
C110 C 0.3571(5) 0.3932(4) 0.47754(12) 0.0586(15) Uani 1 1 d . . . . .
C111 C 0.3491(5) 0.3059(4) 0.47065(12) 0.0590(15) Uani 1 1 d . . . . .
H111 H 0.3093 0.2671 0.4844 0.071 Uiso 1 1 calc R U . . .
C112 C 0.3986(5) 0.2749(4) 0.44383(11) 0.0537(14) Uani 1 1 d . . . . .
H112 H 0.3923 0.2156 0.4399 0.064 Uiso 1 1 calc R U . . .
C113 C 0.3061(5) 0.4237(4) 0.50693(12) 0.0632(17) Uani 1 1 d . . . . .
C114 C 0.5938(4) 0.1939(3) 0.42497(11) 0.0494(14) Uani 1 1 d . . . . .
C115 C 0.5668(5) 0.1046(4) 0.42765(12) 0.0583(16) Uani 1 1 d . . . . .
H115 H 0.5267 0.0691 0.4093 0.070 Uiso 1 1 calc R U . . .
C116 C 0.5985(5) 0.0679(4) 0.45702(12) 0.0597(15) Uani 1 1 d . . . . .
H116 H 0.5792 0.0084 0.4586 0.072 Uiso 1 1 calc R U . . .
C117 C 0.6601(5) 0.1216(4) 0.48431(12) 0.0580(15) Uani 1 1 d . . . . .
C118 C 0.6844(5) 0.2089(4) 0.48202(13) 0.0645(16) Uani 1 1 d . . . . .
H118 H 0.7237 0.2446 0.5005 0.077 Uiso 1 1 calc R U . . .
C119 C 0.6512(5) 0.2450(4) 0.45252(12) 0.0588(15) Uani 1 1 d . . . . .
H119 H 0.6682 0.3048 0.4515 0.071 Uiso 1 1 calc R U . . .
C120 C 0.6949(6) 0.0823(4) 0.51627(14) 0.0677(17) Uani 1 1 d . . . . .
C121 C 0.6181(9) 0.5684(8) 0.0369(3) 0.125(3) Uani 1 1 d . . . . .
H121 H 0.5712 0.5540 0.0170 0.150 Uiso 1 1 calc R U . . .
C122 C 0.6748(9) 0.6502(8) 0.0430(3) 0.116(3) Uani 1 1 d . . . . .
H122 H 0.6654 0.6924 0.0281 0.139 Uiso 1 1 calc R U . . .
C123 C 0.7446(8) 0.6692(7) 0.0709(3) 0.119(3) Uani 1 1 d . . . . .
H123 H 0.7864 0.7250 0.0749 0.143 Uiso 1 1 calc R U . . .
C124 C 0.7568(8) 0.6078(6) 0.0941(2) 0.105(3) Uani 1 1 d . . . . .
H124 H 0.8058 0.6227 0.1135 0.126 Uiso 1 1 calc R U . . .
C125 C 0.7092(7) 0.4610(6) 0.11386(19) 0.080(2) Uani 1 1 d . . . . .
C126 C 0.6516(7) 0.3211(6) 0.1299(2) 0.120(3) Uani 1 1 d . . . . .
H12A H 0.6773 0.3480 0.1527 0.144 Uiso 1 1 calc R U . . .
H12B H 0.7008 0.2880 0.1219 0.144 Uiso 1 1 calc R U . . .
H12C H 0.5825 0.2836 0.1309 0.144 Uiso 1 1 calc R U . . .
C127 C 0.2555(7) 0.6770(5) 0.1262(2) 0.096(2) Uani 1 1 d . . . . .
C128 C 0.2334(9) 0.6316(6) 0.1549(2) 0.104(3) Uani 1 1 d . . . . .
H128 H 0.2896 0.6228 0.1698 0.125 Uiso 1 1 calc R U . . .
C129 C 0.1298(9) 0.5989(6) 0.1620(2) 0.113(3) Uani 1 1 d . . . . .
H129 H 0.1176 0.5678 0.1815 0.136 Uiso 1 1 calc R U . . .
C130 C 0.0437(8) 0.6106(6) 0.1414(2) 0.111(3) Uani 1 1 d . . . . .
H130 H -0.0264 0.5901 0.1467 0.133 Uiso 1 1 calc R U . . .
C131 C 0.0673(9) 0.6549(6) 0.1120(3) 0.121(3) Uani 1 1 d . . . . .
H131 H 0.0110 0.6629 0.0969 0.145 Uiso 1 1 calc R U . . .
C132 C 0.1721(9) 0.6879(6) 0.1041(3) 0.119(3) Uani 1 1 d . . . . .
H132 H 0.1851 0.7170 0.0841 0.142 Uiso 1 1 calc R U . . .
C133 C 0.3663(9) 0.7118(7) 0.1166(3) 0.121(3) Uani 1 1 d . . . . .
C134 C 0.5452(11) 0.7177(11) 0.1247(4) 0.206(7) Uani 1 1 d . . . . .
H13A H 0.5983 0.7396 0.1436 0.248 Uiso 1 1 calc R U . . .
H13B H 0.5437 0.7618 0.1088 0.248 Uiso 1 1 calc R U . . .
H13C H 0.5627 0.6684 0.1128 0.248 Uiso 1 1 calc R U . . .
C135 C -0.0108(7) 0.2294(6) 0.38161(19) 0.084(2) Uani 1 1 d . . . . .
C136 C -0.0374(9) 0.1609(7) 0.3585(2) 0.104(3) Uani 1 1 d . . . . .
H136 H -0.0066 0.1631 0.3374 0.125 Uiso 1 1 calc R U . . .
C137 C -0.1065(11) 0.0899(9) 0.3649(3) 0.127(3) Uani 1 1 d . . . . .
H137 H -0.1208 0.0428 0.3485 0.152 Uiso 1 1 calc R U . . .
C138 C -0.1581(9) 0.0833(8) 0.3952(4) 0.141(4) Uani 1 1 d . . . . .
H138 H -0.2087 0.0337 0.3987 0.169 Uiso 1 1 calc R U . . .
C139 C -0.1329(11) 0.1516(10) 0.4196(4) 0.169(5) Uani 1 1 d . . . . .
H139 H -0.1640 0.1488 0.4407 0.202 Uiso 1 1 calc R U . . .
C140 C -0.0595(10) 0.2254(8) 0.4124(3) 0.136(4) Uani 1 1 d . . . . .
H140 H -0.0430 0.2729 0.4287 0.163 Uiso 1 1 calc R U . . .
C141 C 0.0640(7) 0.3041(6) 0.37336(17) 0.085(2) Uani 1 1 d . . . . .
C142 C 0.1735(13) 0.4416(9) 0.3929(3) 0.195(7) Uani 1 1 d . . . . .
H14A H 0.1394 0.4780 0.3790 0.233 Uiso 1 1 calc R U . . .
H14B H 0.2302 0.4257 0.3808 0.233 Uiso 1 1 calc R U . . .
H14C H 0.2025 0.4724 0.4147 0.233 Uiso 1 1 calc R U . . .
C143 C 0.5402(12) 0.8606(7) 0.3978(2) 0.126(4) Uani 1 1 d . . . . .
C144 C 0.6365(11) 0.8344(8) 0.4095(3) 0.151(4) Uani 1 1 d . . . . .
H144 H 0.7012 0.8532 0.3998 0.181 Uiso 1 1 calc R U . . .
C145 C 0.6262(15) 0.7797(12) 0.4358(4) 0.205(8) Uani 1 1 d . . . . .
H145 H 0.6868 0.7627 0.4450 0.246 Uiso 1 1 calc R U . . .
C146 C 0.5249(16) 0.7474(10) 0.4498(3) 0.183(6) Uani 1 1 d . . . . .
H146 H 0.5209 0.7095 0.4674 0.220 Uiso 1 1 calc R U . . .
C147 C 0.4365(13) 0.7722(9) 0.4375(3) 0.164(5) Uani 1 1 d . . . . .
H147 H 0.3718 0.7511 0.4467 0.196 Uiso 1 1 calc R U . . .
C148 C 0.4393(11) 0.8291(9) 0.4109(2) 0.143(4) Uani 1 1 d . . . . .
H148 H 0.3777 0.8455 0.4022 0.172 Uiso 1 1 calc R U . . .
C149 C 0.5385(12) 0.9074(10) 0.3707(4) 0.152(5) Uani 1 1 d . . . . .
C150 C 0.4448(13) 0.9737(11) 0.3257(3) 0.208(7) Uani 1 1 d . . . . .
H15D H 0.3744 0.9585 0.3138 0.249 Uiso 1 1 calc R U . . .
H15E H 0.4958 0.9596 0.3105 0.249 Uiso 1 1 calc R U . . .
H15F H 0.4627 1.0346 0.3323 0.249 Uiso 1 1 calc R U . . .
C151 C 0.0844(8) 0.8897(5) 0.09266(17) 0.086(2) Uani 1 1 d . . . . .
C152 C 0.1909(8) 0.9323(6) 0.0948(2) 0.104(3) Uani 1 1 d . . . . .
H152 H 0.2205 0.9691 0.1143 0.125 Uiso 1 1 calc R U . . .
C153 C 0.2523(9) 0.9201(7) 0.0684(3) 0.117(3) Uani 1 1 d . . . . .
H153 H 0.3249 0.9463 0.0704 0.141 Uiso 1 1 calc R U . . .
C154 C 0.2093(9) 0.8705(6) 0.0392(3) 0.106(3) Uani 1 1 d . . . . .
H154 H 0.2524 0.8639 0.0213 0.127 Uiso 1 1 calc R U . . .
C155 C 0.1040(8) 0.8299(6) 0.03562(19) 0.094(2) Uani 1 1 d . . . . .
H155 H 0.0750 0.7974 0.0151 0.113 Uiso 1 1 calc R U . . .
C156 C 0.0400(7) 0.8369(5) 0.06255(18) 0.090(2) Uani 1 1 d . . . . .
H156 H -0.0313 0.8072 0.0607 0.108 Uiso 1 1 calc R U . . .
C157 C 0.0190(9) 0.9014(7) 0.1226(2) 0.095(3) Uani 1 1 d . . . . .
C158 C -0.1274(10) 0.8396(8) 0.1523(2) 0.142(4) Uani 1 1 d . . . . .
H15A H -0.1508 0.8932 0.1534 0.171 Uiso 1 1 calc R U . . .
H15B H -0.0838 0.8363 0.1732 0.171 Uiso 1 1 calc R U . . .
H15C H -0.1886 0.7922 0.1500 0.171 Uiso 1 1 calc R U . . .
C159 C 0.6271(7) 0.5049(6) 0.05935(19) 0.096(2) Uani 1 1 d . . . . .
H159 H 0.5864 0.4489 0.0547 0.115 Uiso 1 1 calc R U . . .
C160 C 0.6965(6) 0.5258(5) 0.08834(17) 0.0772(19) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       DENZO
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXD Version 2013/2 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

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

_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 C25 1.233(12) . ?
O1 H1O 0.8200 . ?
O2 C25 1.141(11) . ?
O3 C32 1.302(7) . ?
O3 H3O 0.8200 . ?
O4 C32 1.215(7) . ?
O5 C39 1.231(7) . ?
O6 C39 1.290(8) . ?
O6 H6O 0.8200 . ?
O7 C46 1.152(8) . ?
O8 C46 1.236(8) . ?
O8 H8O 0.8200 . ?
O9 C53 1.260(7) . ?
O10 C53 1.251(7) . ?
O10 H10O 0.8200 . ?
O11 C60 1.272(8) . ?
O11 H11O 0.8200 . ?
O12 C60 1.235(8) . ?
O13 C85 1.303(7) . ?
O13 H13O 0.8200 . ?
O14 C85 1.212(7) . ?
O15 C92 1.257(7) . ?
O15 H15O 0.8200 . ?
O16 C92 1.280(7) . ?
O17 C99 1.231(8) . ?
O18 C99 1.279(8) . ?
O18 H18O 0.8200 . ?
O19 C106 1.307(7) . ?
O19 H19O 0.8200 . ?
O20 C106 1.226(7) . ?
O21 C113 1.307(7) . ?
O21 H21O 0.8200 . ?
O22 C113 1.237(7) . ?
O23 C120 1.245(8) . ?
O24 C120 1.279(8) . ?
O24 H24O 0.8200 . ?
O25 C125 1.217(9) . ?
O26 C125 1.316(9) . ?
O26 C126 1.410(8) . ?
O27 C133 1.212(12) . ?
O28 C133 1.326(11) . ?
O28 C134 1.434(13) . ?
O29 C141 1.222(8) . ?
O30 C141 1.331(10) . ?
O30 C142 1.416(13) . ?
O31 C149 1.363(14) . ?
O31 C150 1.439(12) . ?
O32 C149 1.239(15) . ?
O33 C157 1.196(10) . ?
O34 C157 1.344(11) . ?
O34 C158 1.418(10) . ?
C1 C2 1.382(6) . ?
C1 C18 1.419(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.425(6) . ?
C2 C19 1.490(6) . ?
C3 C4 1.380(6) . ?
C3 C26 1.484(6) . ?
C4 C5 1.416(6) . ?
C4 H4 0.9300 . ?
C5 C18 1.404(6) . ?
C5 C6 1.466(6) . ?
C6 C7 1.408(6) . ?
C6 C11 1.413(6) . ?
C7 C8 1.367(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.428(6) . ?
C8 C33 1.504(6) . ?
C9 C10 1.392(6) . ?
C9 C40 1.487(6) . ?
C10 C11 1.398(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.462(5) . ?
C12 C13 1.381(6) . ?
C12 C17 1.425(6) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.428(6) . ?
C14 C47 1.490(6) . ?
C15 C16 1.366(6) . ?
C15 C54 1.498(5) . ?
C16 C17 1.407(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.454(6) . ?
C19 C24 1.373(8) . ?
C19 C20 1.404(9) . ?
C20 C21 1.378(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(9) . ?
C22 C25 1.521(11) . ?
C23 C24 1.371(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.390(7) . ?
C26 C31 1.400(7) . ?
C27 C28 1.389(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(8) . ?
C29 C32 1.502(7) . ?
C30 C31 1.384(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C33 C34 1.365(8) . ?
C33 C38 1.402(8) . ?
C34 C35 1.389(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.357(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.424(8) . ?
C36 C39 1.491(7) . ?
C37 C38 1.360(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C40 C45 1.375(8) . ?
C40 C41 1.376(8) . ?
C41 C42 1.390(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.359(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(8) . ?
C43 C46 1.481(7) . ?
C44 C45 1.387(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C47 C48 1.376(7) . ?
C47 C52 1.392(7) . ?
C48 C49 1.368(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.387(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.369(8) . ?
C50 C53 1.487(7) . ?
C51 C52 1.359(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C54 C59 1.365(8) . ?
C54 C55 1.411(8) . ?
C55 C56 1.382(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.375(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.388(9) . ?
C57 C60 1.495(7) . ?
C58 C59 1.401(7) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C61 C62 1.379(6) . ?
C61 C78 1.417(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.410(6) . ?
C62 C79 1.496(6) . ?
C63 C64 1.387(6) . ?
C63 C86 1.489(6) . ?
C64 C65 1.387(6) . ?
C64 H64 0.9300 . ?
C65 C78 1.412(6) . ?
C65 C66 1.457(6) . ?
C66 C67 1.406(5) . ?
C66 C71 1.413(6) . ?
C67 C68 1.389(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.416(6) . ?
C68 C93 1.500(6) . ?
C69 C70 1.375(6) . ?
C69 C100 1.485(6) . ?
C70 C71 1.401(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.471(5) . ?
C72 C73 1.395(6) . ?
C72 C77 1.406(6) . ?
C73 C74 1.373(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.414(6) . ?
C74 C107 1.496(6) . ?
C75 C76 1.383(6) . ?
C75 C114 1.496(5) . ?
C76 C77 1.404(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.464(6) . ?
C79 C80 1.384(8) . ?
C79 C84 1.393(7) . ?
C80 C81 1.379(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.377(8) . ?
C81 H81 0.9300 . ?
C82 C83 1.374(8) . ?
C82 C85 1.489(6) . ?
C83 C84 1.390(6) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C86 C91 1.370(7) . ?
C86 C87 1.396(8) . ?
C87 C88 1.368(7) . ?
C87 H87 0.9300 . ?
C88 C89 1.388(8) . ?
C88 H88 0.9300 . ?
C89 C90 1.385(8) . ?
C89 C92 1.476(7) . ?
C90 C91 1.401(7) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C93 C94 1.390(8) . ?
C93 C98 1.395(8) . ?
C94 C95 1.384(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.393(8) . ?
C95 H95 0.9300 . ?
C96 C97 1.377(8) . ?
C96 C99 1.498(6) . ?
C97 C98 1.382(6) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C100 C101 1.387(8) . ?
C100 C105 1.391(8) . ?
C101 C102 1.388(6) . ?
C101 H101 0.9300 . ?
C102 C103 1.384(8) . ?
C102 H102 0.9300 . ?
C103 C104 1.403(8) . ?
C103 C106 1.488(7) . ?
C104 C105 1.383(6) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C107 C112 1.391(8) . ?
C107 C108 1.398(7) . ?
C108 C109 1.374(7) . ?
C108 H108 0.9300 . ?
C109 C110 1.425(8) . ?
C109 H109 0.9300 . ?
C110 C111 1.376(8) . ?
C110 C113 1.460(7) . ?
C111 C112 1.374(7) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C114 C119 1.368(8) . ?
C114 C115 1.398(8) . ?
C115 C116 1.381(6) . ?
C115 H115 0.9300 . ?
C116 C117 1.399(8) . ?
C116 H116 0.9300 . ?
C117 C118 1.363(8) . ?
C117 C120 1.499(6) . ?
C118 C119 1.387(6) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C121 C122 1.344(14) . ?
C121 C159 1.386(11) . ?
C121 H121 0.9300 . ?
C122 C123 1.330(13) . ?
C122 H122 0.9300 . ?
C123 C124 1.388(11) . ?
C123 H123 0.9300 . ?
C124 C160 1.362(11) . ?
C124 H124 0.9300 . ?
C125 C160 1.491(9) . ?
C126 H12A 0.9600 . ?
C126 H12B 0.9600 . ?
C126 H12C 0.9600 . ?
C127 C132 1.369(11) . ?
C127 C128 1.372(11) . ?
C127 C133 1.491(14) . ?
C128 C129 1.372(13) . ?
C128 H128 0.9300 . ?
C129 C130 1.368(12) . ?
C129 H129 0.9300 . ?
C130 C131 1.387(12) . ?
C130 H130 0.9300 . ?
C131 C132 1.396(13) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C134 H13A 0.9600 . ?
C134 H13B 0.9600 . ?
C134 H13C 0.9600 . ?
C135 C136 1.337(12) . ?
C135 C140 1.382(11) . ?
C135 C141 1.423(11) . ?
C136 C137 1.324(13) . ?
C136 H136 0.9300 . ?
C137 C138 1.382(15) . ?
C137 H137 0.9300 . ?
C138 C139 1.366(17) . ?
C138 H138 0.9300 . ?
C139 C140 1.392(16) . ?
C139 H139 0.9300 . ?
C140 H140 0.9300 . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C143 C149 1.319(16) . ?
C143 C148 1.423(16) . ?
C143 C144 1.437(15) . ?
C144 C145 1.372(16) . ?
C144 H144 0.9300 . ?
C145 C146 1.45(2) . ?
C145 H145 0.9300 . ?
C146 C147 1.344(17) . ?
C146 H146 0.9300 . ?
C147 C148 1.403(15) . ?
C147 H147 0.9300 . ?
C148 H148 0.9300 . ?
C150 H15D 0.9600 . ?
C150 H15E 0.9600 . ?
C150 H15F 0.9600 . ?
C151 C152 1.382(12) . ?
C151 C156 1.404(10) . ?
C151 C157 1.500(11) . ?
C152 C153 1.365(12) . ?
C152 H152 0.9300 . ?
C153 C154 1.349(13) . ?
C153 H153 0.9300 . ?
C154 C155 1.359(12) . ?
C154 H154 0.9300 . ?
C155 C156 1.384(10) . ?
C155 H155 0.9300 . ?
C156 H156 0.9300 . ?
C158 H15A 0.9600 . ?
C158 H15B 0.9600 . ?
C158 H15C 0.9600 . ?
C159 C160 1.360(10) . ?
C159 H159 0.9300 . ?

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
C25 O1 H1O 109.5 . . ?
C32 O3 H3O 109.5 . . ?
C39 O6 H6O 109.5 . . ?
C46 O8 H8O 109.5 . . ?
C53 O10 H10O 109.5 . . ?
C60 O11 H11O 109.5 . . ?
C85 O13 H13O 109.5 . . ?
C92 O15 H15O 109.5 . . ?
C99 O18 H18O 109.5 . . ?
C106 O19 H19O 109.5 . . ?
C113 O21 H21O 109.5 . . ?
C120 O24 H24O 109.5 . . ?
C125 O26 C126 116.7(7) . . ?
C133 O28 C134 110.9(10) . . ?
C141 O30 C142 119.9(8) . . ?
C149 O31 C150 122.7(12) . . ?
C157 O34 C158 115.3(8) . . ?
C2 C1 C18 124.1(4) . . ?
C2 C1 H1 117.9 . . ?
C18 C1 H1 117.9 . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 C19 117.1(4) . . ?
C3 C2 C19 124.8(4) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 C26 118.2(4) . . ?
C2 C3 C26 123.1(4) . . ?
C3 C4 C5 123.2(4) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C18 C5 C4 118.8(4) . . ?
C18 C5 C6 118.9(4) . . ?
C4 C5 C6 122.2(4) . . ?
C7 C6 C11 117.8(4) . . ?
C7 C6 C5 122.1(4) . . ?
C11 C6 C5 120.2(4) . . ?
C8 C7 C6 123.8(4) . . ?
C8 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 C33 118.5(4) . . ?
C9 C8 C33 122.5(4) . . ?
C10 C9 C8 117.7(4) . . ?
C10 C9 C40 120.0(4) . . ?
C8 C9 C40 122.3(4) . . ?
C9 C10 C11 123.5(4) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C6 118.4(4) . . ?
C10 C11 C12 121.3(4) . . ?
C6 C11 C12 120.3(4) . . ?
C13 C12 C17 118.2(4) . . ?
C13 C12 C11 122.8(4) . . ?
C17 C12 C11 119.0(4) . . ?
C12 C13 C14 124.0(4) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C15 117.8(4) . . ?
C13 C14 C47 118.6(4) . . ?
C15 C14 C47 123.5(4) . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 C54 118.2(4) . . ?
C14 C15 C54 122.8(4) . . ?
C15 C16 C17 123.3(4) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C12 117.8(4) . . ?
C16 C17 C18 122.3(4) . . ?
C12 C17 C18 119.9(3) . . ?
C5 C18 C1 117.2(4) . . ?
C5 C18 C17 121.0(4) . . ?
C1 C18 C17 121.6(4) . . ?
C24 C19 C20 119.2(5) . . ?
C24 C19 C2 122.1(5) . . ?
C20 C19 C2 118.6(5) . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 121.0(7) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 117.2(5) . . ?
C21 C22 C25 127.0(7) . . ?
C23 C22 C25 115.5(7) . . ?
C24 C23 C22 123.6(6) . . ?
C24 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C23 C24 C19 118.6(6) . . ?
C23 C24 H24 120.7 . . ?
C19 C24 H24 120.7 . . ?
O2 C25 O1 103.7(9) . . ?
O2 C25 C22 119.4(10) . . ?
O1 C25 C22 110.8(11) . . ?
C27 C26 C31 117.8(4) . . ?
C27 C26 C3 122.0(5) . . ?
C31 C26 C3 120.1(5) . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 C32 119.4(5) . . ?
C28 C29 C32 120.4(5) . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 121.4(5) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
O4 C32 O3 123.7(5) . . ?
O4 C32 C29 122.6(5) . . ?
O3 C32 C29 113.7(5) . . ?
C34 C33 C38 118.9(4) . . ?
C34 C33 C8 121.3(5) . . ?
C38 C33 C8 119.6(5) . . ?
C33 C34 C35 121.2(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.6(4) . . ?
C35 C36 C39 121.0(5) . . ?
C37 C36 C39 119.4(5) . . ?
C38 C37 C36 119.4(5) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C33 120.8(5) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
O5 C39 O6 123.3(5) . . ?
O5 C39 C36 120.2(6) . . ?
O6 C39 C36 116.5(6) . . ?
C45 C40 C41 118.5(4) . . ?
C45 C40 C9 121.4(5) . . ?
C41 C40 C9 120.1(5) . . ?
C40 C41 C42 119.5(6) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 121.8(6) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 119.0(5) . . ?
C42 C43 C46 119.1(5) . . ?
C44 C43 C46 121.8(6) . . ?
C43 C44 C45 119.9(6) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 121.3(6) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
O7 C46 O8 118.7(6) . . ?
O7 C46 C43 124.1(6) . . ?
O8 C46 C43 117.1(6) . . ?
C48 C47 C52 117.3(4) . . ?
C48 C47 C14 122.0(5) . . ?
C52 C47 C14 120.5(4) . . ?
C49 C48 C47 122.0(5) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 119.7(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 118.8(4) . . ?
C51 C50 C53 121.0(5) . . ?
C49 C50 C53 120.2(5) . . ?
C52 C51 C50 121.1(5) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C47 121.1(5) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
O10 C53 O9 123.0(5) . . ?
O10 C53 C50 118.8(5) . . ?
O9 C53 C50 118.3(5) . . ?
C59 C54 C55 119.2(4) . . ?
C59 C54 C15 121.7(5) . . ?
C55 C54 C15 119.0(5) . . ?
C56 C55 C54 119.6(6) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C57 C56 C55 120.6(6) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.3(4) . . ?
C56 C57 C60 119.3(6) . . ?
C58 C57 C60 120.3(6) . . ?
C57 C58 C59 118.9(6) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
C54 C59 C58 121.2(6) . . ?
C54 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
O12 C60 O11 123.9(5) . . ?
O12 C60 C57 118.9(6) . . ?
O11 C60 C57 117.1(6) . . ?
C62 C61 C78 123.4(4) . . ?
C62 C61 H61 118.3 . . ?
C78 C61 H61 118.3 . . ?
C61 C62 C63 118.7(4) . . ?
C61 C62 C79 119.6(4) . . ?
C63 C62 C79 121.7(4) . . ?
C64 C63 C62 118.3(4) . . ?
C64 C63 C86 117.4(4) . . ?
C62 C63 C86 124.1(4) . . ?
C63 C64 C65 123.4(4) . . ?
C63 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
C64 C65 C78 119.0(4) . . ?
C64 C65 C66 121.3(4) . . ?
C78 C65 C66 119.7(4) . . ?
C67 C66 C71 117.9(4) . . ?
C67 C66 C65 121.4(4) . . ?
C71 C66 C65 120.7(4) . . ?
C68 C67 C66 123.1(4) . . ?
C68 C67 H67 118.5 . . ?
C66 C67 H67 118.5 . . ?
C67 C68 C69 118.7(4) . . ?
C67 C68 C93 117.0(4) . . ?
C69 C68 C93 124.3(4) . . ?
C70 C69 C68 118.2(4) . . ?
C70 C69 C100 119.6(4) . . ?
C68 C69 C100 122.1(4) . . ?
C69 C70 C71 123.7(4) . . ?
C69 C70 H70 118.1 . . ?
C71 C70 H70 118.1 . . ?
C70 C71 C66 118.3(4) . . ?
C70 C71 C72 122.3(4) . . ?
C66 C71 C72 119.4(3) . . ?
C73 C72 C77 118.8(3) . . ?
C73 C72 C71 121.4(4) . . ?
C77 C72 C71 119.8(4) . . ?
C74 C73 C72 123.2(4) . . ?
C74 C73 H73 118.4 . . ?
C72 C73 H73 118.4 . . ?
C73 C74 C75 118.7(4) . . ?
C73 C74 C107 117.7(4) . . ?
C75 C74 C107 123.3(4) . . ?
C76 C75 C74 118.4(4) . . ?
C76 C75 C114 118.2(4) . . ?
C74 C75 C114 123.4(4) . . ?
C75 C76 C77 123.2(4) . . ?
C75 C76 H76 118.4 . . ?
C77 C76 H76 118.4 . . ?
C76 C77 C72 117.7(4) . . ?
C76 C77 C78 121.9(4) . . ?
C72 C77 C78 120.3(3) . . ?
C65 C78 C61 117.1(4) . . ?
C65 C78 C77 119.9(4) . . ?
C61 C78 C77 123.0(4) . . ?
C80 C79 C84 119.1(4) . . ?
C80 C79 C62 121.0(5) . . ?
C84 C79 C62 119.9(4) . . ?
C81 C80 C79 120.6(5) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
C82 C81 C80 120.6(5) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C83 C82 C81 119.2(4) . . ?
C83 C82 C85 118.6(5) . . ?
C81 C82 C85 122.1(5) . . ?
C82 C83 C84 121.0(5) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C83 C84 C79 119.5(5) . . ?
C83 C84 H84 120.2 . . ?
C79 C84 H84 120.2 . . ?
O14 C85 O13 123.5(5) . . ?
O14 C85 C82 121.7(5) . . ?
O13 C85 C82 114.8(5) . . ?
C91 C86 C87 118.7(4) . . ?
C91 C86 C63 121.2(5) . . ?
C87 C86 C63 120.0(5) . . ?
C88 C87 C86 121.0(5) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C87 C88 C89 120.2(6) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C90 C89 C88 119.7(4) . . ?
C90 C89 C92 119.8(5) . . ?
C88 C89 C92 120.6(5) . . ?
C89 C90 C91 119.4(5) . . ?
C89 C90 H90 120.3 . . ?
C91 C90 H90 120.3 . . ?
C86 C91 C90 120.9(5) . . ?
C86 C91 H91 119.5 . . ?
C90 C91 H91 119.5 . . ?
O15 C92 O16 123.7(5) . . ?
O15 C92 C89 119.4(6) . . ?
O16 C92 C89 116.9(5) . . ?
C94 C93 C98 118.9(4) . . ?
C94 C93 C68 120.2(5) . . ?
C98 C93 C68 120.8(5) . . ?
C95 C94 C93 120.8(5) . . ?
C95 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C94 C95 C96 119.1(6) . . ?
C94 C95 H95 120.4 . . ?
C96 C95 H95 120.4 . . ?
C97 C96 C95 120.7(4) . . ?
C97 C96 C99 120.7(5) . . ?
C95 C96 C99 118.6(5) . . ?
C96 C97 C98 119.8(5) . . ?
C96 C97 H97 120.1 . . ?
C98 C97 H97 120.1 . . ?
C97 C98 C93 120.5(5) . . ?
C97 C98 H98 119.7 . . ?
C93 C98 H98 119.7 . . ?
O17 C99 O18 123.7(5) . . ?
O17 C99 C96 121.1(6) . . ?
O18 C99 C96 115.2(6) . . ?
C101 C100 C105 118.2(4) . . ?
C101 C100 C69 120.6(5) . . ?
C105 C100 C69 121.0(5) . . ?
C100 C101 C102 121.3(5) . . ?
C100 C101 H101 119.4 . . ?
C102 C101 H101 119.4 . . ?
C103 C102 C101 119.6(5) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 120.4(4) . . ?
C102 C103 C106 120.2(5) . . ?
C104 C103 C106 119.4(6) . . ?
C105 C104 C103 118.6(5) . . ?
C105 C104 H104 120.7 . . ?
C103 C104 H104 120.7 . . ?
C104 C105 C100 121.9(5) . . ?
C104 C105 H105 119.0 . . ?
C100 C105 H105 119.0 . . ?
O20 C106 O19 123.5(5) . . ?
O20 C106 C103 122.3(5) . . ?
O19 C106 C103 114.2(6) . . ?
C112 C107 C108 118.3(4) . . ?
C112 C107 C74 121.6(5) . . ?
C108 C107 C74 120.0(5) . . ?
C109 C108 C107 121.2(5) . . ?
C109 C108 H108 119.4 . . ?
C107 C108 H108 119.4 . . ?
C108 C109 C110 119.8(5) . . ?
C108 C109 H109 120.1 . . ?
C110 C109 H109 120.1 . . ?
C111 C110 C109 118.3(5) . . ?
C111 C110 C113 119.7(5) . . ?
C109 C110 C113 121.9(5) . . ?
C112 C111 C110 121.4(5) . . ?
C112 C111 H111 119.3 . . ?
C110 C111 H111 119.3 . . ?
C111 C112 C107 121.0(5) . . ?
C111 C112 H112 119.5 . . ?
C107 C112 H112 119.5 . . ?
O22 C113 O21 122.8(5) . . ?
O22 C113 C110 120.7(5) . . ?
O21 C113 C110 116.6(5) . . ?
C119 C114 C115 118.4(4) . . ?
C119 C114 C75 121.4(5) . . ?
C115 C114 C75 120.2(5) . . ?
C116 C115 C114 121.4(5) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C115 C116 C117 118.9(5) . . ?
C115 C116 H116 120.6 . . ?
C117 C116 H116 120.6 . . ?
C118 C117 C116 119.7(4) . . ?
C118 C117 C120 121.0(5) . . ?
C116 C117 C120 119.2(5) . . ?
C117 C118 C119 120.8(5) . . ?
C117 C118 H118 119.6 . . ?
C119 C118 H118 119.6 . . ?
C114 C119 C118 120.8(5) . . ?
C114 C119 H119 119.6 . . ?
C118 C119 H119 119.6 . . ?
O23 C120 O24 124.0(5) . . ?
O23 C120 C117 119.6(6) . . ?
O24 C120 C117 116.4(6) . . ?
C122 C121 C159 122.2(10) . . ?
C122 C121 H121 118.9 . . ?
C159 C121 H121 118.9 . . ?
C123 C122 C121 118.3(9) . . ?
C123 C122 H122 120.9 . . ?
C121 C122 H122 120.9 . . ?
C122 C123 C124 121.6(11) . . ?
C122 C123 H123 119.2 . . ?
C124 C123 H123 119.2 . . ?
C160 C124 C123 119.7(9) . . ?
C160 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
O25 C125 O26 122.5(7) . . ?
O25 C125 C160 123.5(8) . . ?
O26 C125 C160 113.9(7) . . ?
O26 C126 H12A 109.5 . . ?
O26 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
O26 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C132 C127 C128 118.9(9) . . ?
C132 C127 C133 117.5(9) . . ?
C128 C127 C133 123.5(9) . . ?
C129 C128 C127 121.0(9) . . ?
C129 C128 H128 119.5 . . ?
C127 C128 H128 119.5 . . ?
C130 C129 C128 122.3(9) . . ?
C130 C129 H129 118.8 . . ?
C128 C129 H129 118.8 . . ?
C129 C130 C131 116.0(9) . . ?
C129 C130 H130 122.0 . . ?
C131 C130 H130 122.0 . . ?
C130 C131 C132 122.7(9) . . ?
C130 C131 H131 118.7 . . ?
C132 C131 H131 118.7 . . ?
C127 C132 C131 119.1(9) . . ?
C127 C132 H132 120.5 . . ?
C131 C132 H132 120.5 . . ?
O27 C133 O28 123.1(11) . . ?
O27 C133 C127 123.2(10) . . ?
O28 C133 C127 113.7(10) . . ?
O28 C134 H13A 109.5 . . ?
O28 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
O28 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C136 C135 C140 118.2(10) . . ?
C136 C135 C141 119.2(8) . . ?
C140 C135 C141 122.6(9) . . ?
C137 C136 C135 121.6(10) . . ?
C137 C136 H136 119.2 . . ?
C135 C136 H136 119.2 . . ?
C136 C137 C138 122.2(12) . . ?
C136 C137 H137 118.9 . . ?
C138 C137 H137 118.9 . . ?
C139 C138 C137 118.2(12) . . ?
C139 C138 H138 120.9 . . ?
C137 C138 H138 120.9 . . ?
C138 C139 C140 118.6(13) . . ?
C138 C139 H139 120.7 . . ?
C140 C139 H139 120.7 . . ?
C135 C140 C139 121.2(11) . . ?
C135 C140 H140 119.4 . . ?
C139 C140 H140 119.4 . . ?
O29 C141 O30 118.4(9) . . ?
O29 C141 C135 125.1(7) . . ?
O30 C141 C135 116.5(7) . . ?
O30 C142 H14A 109.5 . . ?
O30 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
O30 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C149 C143 C148 115.7(12) . . ?
C149 C143 C144 120.4(14) . . ?
C148 C143 C144 123.3(10) . . ?
C145 C144 C143 115.2(13) . . ?
C145 C144 H144 122.4 . . ?
C143 C144 H144 122.4 . . ?
C144 C145 C146 122.6(13) . . ?
C144 C145 H145 118.7 . . ?
C146 C145 H145 118.7 . . ?
C147 C146 C145 119.9(13) . . ?
C147 C146 H146 120.1 . . ?
C145 C146 H146 120.1 . . ?
C146 C147 C148 121.7(15) . . ?
C146 C147 H147 119.1 . . ?
C148 C147 H147 119.1 . . ?
C147 C148 C143 117.2(12) . . ?
C147 C148 H148 121.4 . . ?
C143 C148 H148 121.4 . . ?
O32 C149 C143 123.4(15) . . ?
O32 C149 O31 113.1(14) . . ?
C143 C149 O31 123.0(14) . . ?
O31 C150 H15D 109.5 . . ?
O31 C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
O31 C150 H15F 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C152 C151 C156 119.3(8) . . ?
C152 C151 C157 119.0(8) . . ?
C156 C151 C157 121.7(9) . . ?
C153 C152 C151 119.7(9) . . ?
C153 C152 H152 120.2 . . ?
C151 C152 H152 120.2 . . ?
C154 C153 C152 120.9(10) . . ?
C154 C153 H153 119.6 . . ?
C152 C153 H153 119.6 . . ?
C153 C154 C155 121.1(10) . . ?
C153 C154 H154 119.4 . . ?
C155 C154 H154 119.4 . . ?
C154 C155 C156 119.9(8) . . ?
C154 C155 H155 120.1 . . ?
C156 C155 H155 120.1 . . ?
C155 C156 C151 118.9(9) . . ?
C155 C156 H156 120.5 . . ?
C151 C156 H156 120.5 . . ?
O33 C157 O34 124.3(9) . . ?
O33 C157 C151 123.2(11) . . ?
O34 C157 C151 112.5(8) . . ?
O34 C158 H15A 109.5 . . ?
O34 C158 H15B 109.5 . . ?
H15A C158 H15B 109.5 . . ?
O34 C158 H15C 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
C160 C159 C121 118.9(9) . . ?
C160 C159 H159 120.5 . . ?
C121 C159 H159 120.5 . . ?
C159 C160 C124 119.2(7) . . ?
C159 C160 C125 121.8(8) . . ?
C124 C160 C125 119.0(7) . . ?

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
C18 C1 C2 C3 -2.6(10) . . . . ?
C18 C1 C2 C19 179.5(6) . . . . ?
C1 C2 C3 C4 2.5(9) . . . . ?
C19 C2 C3 C4 -179.8(6) . . . . ?
C1 C2 C3 C26 179.0(6) . . . . ?
C19 C2 C3 C26 -3.3(10) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C26 C3 C4 C5 -177.0(6) . . . . ?
C3 C4 C5 C18 -1.8(9) . . . . ?
C3 C4 C5 C6 177.7(6) . . . . ?
C18 C5 C6 C7 172.6(6) . . . . ?
C4 C5 C6 C7 -7.0(9) . . . . ?
C18 C5 C6 C11 -8.0(9) . . . . ?
C4 C5 C6 C11 172.4(6) . . . . ?
C11 C6 C7 C8 -2.2(9) . . . . ?
C5 C6 C7 C8 177.2(6) . . . . ?
C6 C7 C8 C9 2.7(9) . . . . ?
C6 C7 C8 C33 -171.7(6) . . . . ?
C7 C8 C9 C10 -2.9(9) . . . . ?
C33 C8 C9 C10 171.2(6) . . . . ?
C7 C8 C9 C40 176.4(6) . . . . ?
C33 C8 C9 C40 -9.4(9) . . . . ?
C8 C9 C10 C11 3.0(9) . . . . ?
C40 C9 C10 C11 -176.4(6) . . . . ?
C9 C10 C11 C6 -2.6(9) . . . . ?
C9 C10 C11 C12 178.3(6) . . . . ?
C7 C6 C11 C10 2.0(8) . . . . ?
C5 C6 C11 C10 -177.4(6) . . . . ?
C7 C6 C11 C12 -178.8(5) . . . . ?
C5 C6 C11 C12 1.8(9) . . . . ?
C10 C11 C12 C13 0.8(9) . . . . ?
C6 C11 C12 C13 -178.3(6) . . . . ?
C10 C11 C12 C17 -175.7(6) . . . . ?
C6 C11 C12 C17 5.2(9) . . . . ?
C17 C12 C13 C14 -0.5(9) . . . . ?
C11 C12 C13 C14 -177.0(6) . . . . ?
C12 C13 C14 C15 -1.0(10) . . . . ?
C12 C13 C14 C47 174.9(6) . . . . ?
C13 C14 C15 C16 2.6(9) . . . . ?
C47 C14 C15 C16 -173.1(6) . . . . ?
C13 C14 C15 C54 -174.9(6) . . . . ?
C47 C14 C15 C54 9.5(9) . . . . ?
C14 C15 C16 C17 -2.7(9) . . . . ?
C54 C15 C16 C17 174.9(6) . . . . ?
C15 C16 C17 C12 1.1(9) . . . . ?
C15 C16 C17 C18 -175.7(6) . . . . ?
C13 C12 C17 C16 0.5(9) . . . . ?
C11 C12 C17 C16 177.2(5) . . . . ?
C13 C12 C17 C18 177.4(6) . . . . ?
C11 C12 C17 C18 -5.9(9) . . . . ?
C4 C5 C18 C1 1.7(9) . . . . ?
C6 C5 C18 C1 -177.8(6) . . . . ?
C4 C5 C18 C17 -173.1(6) . . . . ?
C6 C5 C18 C17 7.3(9) . . . . ?
C2 C1 C18 C5 0.5(10) . . . . ?
C2 C1 C18 C17 175.3(6) . . . . ?
C16 C17 C18 C5 176.4(6) . . . . ?
C12 C17 C18 C5 -0.4(9) . . . . ?
C16 C17 C18 C1 1.8(9) . . . . ?
C12 C17 C18 C1 -175.0(6) . . . . ?
C1 C2 C19 C24 127.0(6) . . . . ?
C3 C2 C19 C24 -50.6(9) . . . . ?
C1 C2 C19 C20 -49.0(8) . . . . ?
C3 C2 C19 C20 133.3(6) . . . . ?
C24 C19 C20 C21 0.7(10) . . . . ?
C2 C19 C20 C21 176.9(6) . . . . ?
C19 C20 C21 C22 -0.8(11) . . . . ?
C20 C21 C22 C23 -0.1(11) . . . . ?
C20 C21 C22 C25 175.1(8) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C25 C22 C23 C24 -174.8(8) . . . . ?
C22 C23 C24 C19 -1.0(11) . . . . ?
C20 C19 C24 C23 0.1(9) . . . . ?
C2 C19 C24 C23 -175.9(6) . . . . ?
C21 C22 C25 O2 117.2(13) . . . . ?
C23 C22 C25 O2 -67.5(16) . . . . ?
C21 C22 C25 O1 -3.1(15) . . . . ?
C23 C22 C25 O1 172.1(10) . . . . ?
C4 C3 C26 C27 131.1(6) . . . . ?
C2 C3 C26 C27 -45.4(8) . . . . ?
C4 C3 C26 C31 -45.7(8) . . . . ?
C2 C3 C26 C31 137.8(6) . . . . ?
C31 C26 C27 C28 -1.2(8) . . . . ?
C3 C26 C27 C28 -178.0(5) . . . . ?
C26 C27 C28 C29 -1.0(8) . . . . ?
C27 C28 C29 C30 2.5(9) . . . . ?
C27 C28 C29 C32 -177.9(5) . . . . ?
C28 C29 C30 C31 -1.7(9) . . . . ?
C32 C29 C30 C31 178.7(5) . . . . ?
C29 C30 C31 C26 -0.5(8) . . . . ?
C27 C26 C31 C30 1.9(8) . . . . ?
C3 C26 C31 C30 178.9(5) . . . . ?
C30 C29 C32 O4 1.0(9) . . . . ?
C28 C29 C32 O4 -178.7(6) . . . . ?
C30 C29 C32 O3 -177.2(6) . . . . ?
C28 C29 C32 O3 3.2(8) . . . . ?
C7 C8 C33 C34 -51.1(8) . . . . ?
C9 C8 C33 C34 134.7(6) . . . . ?
C7 C8 C33 C38 123.8(6) . . . . ?
C9 C8 C33 C38 -50.4(8) . . . . ?
C38 C33 C34 C35 -0.6(9) . . . . ?
C8 C33 C34 C35 174.3(5) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C34 C35 C36 C37 -0.7(9) . . . . ?
C34 C35 C36 C39 -179.6(6) . . . . ?
C35 C36 C37 C38 0.8(9) . . . . ?
C39 C36 C37 C38 179.7(6) . . . . ?
C36 C37 C38 C33 -0.7(9) . . . . ?
C34 C33 C38 C37 0.6(8) . . . . ?
C8 C33 C38 C37 -174.4(5) . . . . ?
C35 C36 C39 O5 -4.8(10) . . . . ?
C37 C36 C39 O5 176.4(6) . . . . ?
C35 C36 C39 O6 174.5(6) . . . . ?
C37 C36 C39 O6 -4.4(9) . . . . ?
C10 C9 C40 C45 -48.9(8) . . . . ?
C8 C9 C40 C45 131.7(6) . . . . ?
C10 C9 C40 C41 129.7(6) . . . . ?
C8 C9 C40 C41 -49.7(8) . . . . ?
C45 C40 C41 C42 -1.2(9) . . . . ?
C9 C40 C41 C42 -179.9(6) . . . . ?
C40 C41 C42 C43 -0.2(10) . . . . ?
C41 C42 C43 C44 1.7(10) . . . . ?
C41 C42 C43 C46 -176.6(6) . . . . ?
C42 C43 C44 C45 -1.6(9) . . . . ?
C46 C43 C44 C45 176.7(6) . . . . ?
C41 C40 C45 C44 1.3(9) . . . . ?
C9 C40 C45 C44 179.9(5) . . . . ?
C43 C44 C45 C40 0.1(9) . . . . ?
C42 C43 C46 O7 3.5(12) . . . . ?
C44 C43 C46 O7 -174.8(9) . . . . ?
C42 C43 C46 O8 -172.7(7) . . . . ?
C44 C43 C46 O8 9.1(10) . . . . ?
C13 C14 C47 C48 -130.5(6) . . . . ?
C15 C14 C47 C48 45.1(9) . . . . ?
C13 C14 C47 C52 43.2(8) . . . . ?
C15 C14 C47 C52 -141.2(6) . . . . ?
C52 C47 C48 C49 -1.3(8) . . . . ?
C14 C47 C48 C49 172.6(5) . . . . ?
C47 C48 C49 C50 0.9(9) . . . . ?
C48 C49 C50 C51 0.5(9) . . . . ?
C48 C49 C50 C53 180.0(5) . . . . ?
C49 C50 C51 C52 -1.6(9) . . . . ?
C53 C50 C51 C52 179.0(6) . . . . ?
C50 C51 C52 C47 1.2(10) . . . . ?
C48 C47 C52 C51 0.2(9) . . . . ?
C14 C47 C52 C51 -173.8(6) . . . . ?
C51 C50 C53 O10 178.9(6) . . . . ?
C49 C50 C53 O10 -0.6(9) . . . . ?
C51 C50 C53 O9 -1.5(9) . . . . ?
C49 C50 C53 O9 179.1(6) . . . . ?
C16 C15 C54 C59 -117.1(6) . . . . ?
C14 C15 C54 C59 60.4(8) . . . . ?
C16 C15 C54 C55 59.9(7) . . . . ?
C14 C15 C54 C55 -122.7(6) . . . . ?
C59 C54 C55 C56 -1.8(8) . . . . ?
C15 C54 C55 C56 -178.8(5) . . . . ?
C54 C55 C56 C57 3.3(8) . . . . ?
C55 C56 C57 C58 -1.3(8) . . . . ?
C55 C56 C57 C60 -180.0(5) . . . . ?
C56 C57 C58 C59 -2.1(8) . . . . ?
C60 C57 C58 C59 176.6(5) . . . . ?
C55 C54 C59 C58 -1.6(8) . . . . ?
C15 C54 C59 C58 175.3(5) . . . . ?
C57 C58 C59 C54 3.6(8) . . . . ?
C56 C57 C60 O12 15.9(8) . . . . ?
C58 C57 C60 O12 -162.8(6) . . . . ?
C56 C57 C60 O11 -163.5(5) . . . . ?
C58 C57 C60 O11 17.9(8) . . . . ?
C78 C61 C62 C63 -1.1(9) . . . . ?
C78 C61 C62 C79 -179.7(6) . . . . ?
C61 C62 C63 C64 3.0(9) . . . . ?
C79 C62 C63 C64 -178.3(6) . . . . ?
C61 C62 C63 C86 -172.8(6) . . . . ?
C79 C62 C63 C86 5.9(10) . . . . ?
C62 C63 C64 C65 -3.8(9) . . . . ?
C86 C63 C64 C65 172.2(6) . . . . ?
C63 C64 C65 C78 2.5(9) . . . . ?
C63 C64 C65 C66 -175.7(6) . . . . ?
C64 C65 C66 C67 0.4(9) . . . . ?
C78 C65 C66 C67 -177.7(6) . . . . ?
C64 C65 C66 C71 -179.8(5) . . . . ?
C78 C65 C66 C71 2.0(8) . . . . ?
C71 C66 C67 C68 -1.4(9) . . . . ?
C65 C66 C67 C68 178.3(6) . . . . ?
C66 C67 C68 C69 0.2(9) . . . . ?
C66 C67 C68 C93 -177.9(5) . . . . ?
C67 C68 C69 C70 1.0(8) . . . . ?
C93 C68 C69 C70 178.9(6) . . . . ?
C67 C68 C69 C100 178.0(6) . . . . ?
C93 C68 C69 C100 -4.0(9) . . . . ?
C68 C69 C70 C71 -0.9(9) . . . . ?
C100 C69 C70 C71 -178.1(6) . . . . ?
C69 C70 C71 C66 -0.3(9) . . . . ?
C69 C70 C71 C72 -179.3(6) . . . . ?
C67 C66 C71 C70 1.4(8) . . . . ?
C65 C66 C71 C70 -178.3(5) . . . . ?
C67 C66 C71 C72 -179.5(5) . . . . ?
C65 C66 C71 C72 0.8(8) . . . . ?
C70 C71 C72 C73 -3.4(9) . . . . ?
C66 C71 C72 C73 177.6(5) . . . . ?
C70 C71 C72 C77 175.0(6) . . . . ?
C66 C71 C72 C77 -4.1(8) . . . . ?
C77 C72 C73 C74 -1.6(9) . . . . ?
C71 C72 C73 C74 176.8(6) . . . . ?
C72 C73 C74 C75 0.3(9) . . . . ?
C72 C73 C74 C107 -174.0(5) . . . . ?
C73 C74 C75 C76 0.9(9) . . . . ?
C107 C74 C75 C76 174.8(6) . . . . ?
C73 C74 C75 C114 179.3(6) . . . . ?
C107 C74 C75 C114 -6.8(9) . . . . ?
C74 C75 C76 C77 -0.7(9) . . . . ?
C114 C75 C76 C77 -179.2(6) . . . . ?
C75 C76 C77 C72 -0.6(9) . . . . ?
C75 C76 C77 C78 178.1(6) . . . . ?
C73 C72 C77 C76 1.7(8) . . . . ?
C71 C72 C77 C76 -176.7(5) . . . . ?
C73 C72 C77 C78 -177.0(5) . . . . ?
C71 C72 C77 C78 4.6(8) . . . . ?
C64 C65 C78 C61 -0.3(8) . . . . ?
C66 C65 C78 C61 177.9(5) . . . . ?
C64 C65 C78 C77 -179.7(5) . . . . ?
C66 C65 C78 C77 -1.5(8) . . . . ?
C62 C61 C78 C65 -0.3(9) . . . . ?
C62 C61 C78 C77 179.1(6) . . . . ?
C76 C77 C78 C65 179.6(6) . . . . ?
C72 C77 C78 C65 -1.8(8) . . . . ?
C76 C77 C78 C61 0.2(9) . . . . ?
C72 C77 C78 C61 178.8(6) . . . . ?
C61 C62 C79 C80 43.2(8) . . . . ?
C63 C62 C79 C80 -135.5(6) . . . . ?
C61 C62 C79 C84 -137.4(6) . . . . ?
C63 C62 C79 C84 43.9(8) . . . . ?
C84 C79 C80 C81 -1.4(9) . . . . ?
C62 C79 C80 C81 178.0(5) . . . . ?
C79 C80 C81 C82 -0.6(10) . . . . ?
C80 C81 C82 C83 1.8(9) . . . . ?
C80 C81 C82 C85 -178.9(6) . . . . ?
C81 C82 C83 C84 -1.0(9) . . . . ?
C85 C82 C83 C84 179.7(5) . . . . ?
C82 C83 C84 C79 -1.0(9) . . . . ?
C80 C79 C84 C83 2.2(8) . . . . ?
C62 C79 C84 C83 -177.2(5) . . . . ?
C83 C82 C85 O14 -5.8(9) . . . . ?
C81 C82 C85 O14 174.9(6) . . . . ?
C83 C82 C85 O13 173.6(6) . . . . ?
C81 C82 C85 O13 -5.6(9) . . . . ?
C64 C63 C86 C91 53.9(8) . . . . ?
C62 C63 C86 C91 -130.2(6) . . . . ?
C64 C63 C86 C87 -122.8(6) . . . . ?
C62 C63 C86 C87 53.1(8) . . . . ?
C91 C86 C87 C88 0.2(8) . . . . ?
C63 C86 C87 C88 177.0(5) . . . . ?
C86 C87 C88 C89 -0.1(8) . . . . ?
C87 C88 C89 C90 0.1(8) . . . . ?
C87 C88 C89 C92 179.2(5) . . . . ?
C88 C89 C90 C91 -0.3(8) . . . . ?
C92 C89 C90 C91 -179.4(5) . . . . ?
C87 C86 C91 C90 -0.4(7) . . . . ?
C63 C86 C91 C90 -177.1(5) . . . . ?
C89 C90 C91 C86 0.4(8) . . . . ?
C90 C89 C92 O15 -4.7(8) . . . . ?
C88 C89 C92 O15 176.1(6) . . . . ?
C90 C89 C92 O16 173.1(6) . . . . ?
C88 C89 C92 O16 -6.0(8) . . . . ?
C67 C68 C93 C94 -57.8(7) . . . . ?
C69 C68 C93 C94 124.2(6) . . . . ?
C67 C68 C93 C98 118.8(6) . . . . ?
C69 C68 C93 C98 -59.2(8) . . . . ?
C98 C93 C94 C95 2.6(8) . . . . ?
C68 C93 C94 C95 179.3(5) . . . . ?
C93 C94 C95 C96 -2.2(8) . . . . ?
C94 C95 C96 C97 0.4(8) . . . . ?
C94 C95 C96 C99 179.8(5) . . . . ?
C95 C96 C97 C98 1.0(8) . . . . ?
C99 C96 C97 C98 -178.4(5) . . . . ?
C96 C97 C98 C93 -0.6(8) . . . . ?
C94 C93 C98 C97 -1.2(8) . . . . ?
C68 C93 C98 C97 -177.8(5) . . . . ?
C97 C96 C99 O17 165.5(6) . . . . ?
C95 C96 C99 O17 -13.9(8) . . . . ?
C97 C96 C99 O18 -12.5(8) . . . . ?
C95 C96 C99 O18 168.0(5) . . . . ?
C70 C69 C100 C101 130.9(6) . . . . ?
C68 C69 C100 C101 -46.1(8) . . . . ?
C70 C69 C100 C105 -45.1(8) . . . . ?
C68 C69 C100 C105 137.9(6) . . . . ?
C105 C100 C101 C102 -2.3(9) . . . . ?
C69 C100 C101 C102 -178.4(5) . . . . ?
C100 C101 C102 C103 1.5(9) . . . . ?
C101 C102 C103 C104 -0.6(9) . . . . ?
C101 C102 C103 C106 -179.0(6) . . . . ?
C102 C103 C104 C105 0.4(9) . . . . ?
C106 C103 C104 C105 178.9(6) . . . . ?
C103 C104 C105 C100 -1.2(9) . . . . ?
C101 C100 C105 C104 2.1(9) . . . . ?
C69 C100 C105 C104 178.2(5) . . . . ?
C102 C103 C106 O20 -178.5(6) . . . . ?
C104 C103 C106 O20 3.0(10) . . . . ?
C102 C103 C106 O19 1.8(9) . . . . ?
C104 C103 C106 O19 -176.7(6) . . . . ?
C73 C74 C107 C112 126.3(6) . . . . ?
C75 C74 C107 C112 -47.7(8) . . . . ?
C73 C74 C107 C108 -49.3(8) . . . . ?
C75 C74 C107 C108 136.7(6) . . . . ?
C112 C107 C108 C109 -0.5(8) . . . . ?
C74 C107 C108 C109 175.2(5) . . . . ?
C107 C108 C109 C110 -0.4(8) . . . . ?
C108 C109 C110 C111 0.8(8) . . . . ?
C108 C109 C110 C113 178.5(5) . . . . ?
C109 C110 C111 C112 -0.4(8) . . . . ?
C113 C110 C111 C112 -178.1(5) . . . . ?
C110 C111 C112 C107 -0.5(8) . . . . ?
C108 C107 C112 C111 0.9(8) . . . . ?
C74 C107 C112 C111 -174.7(5) . . . . ?
C111 C110 C113 O22 4.5(9) . . . . ?
C109 C110 C113 O22 -173.2(6) . . . . ?
C111 C110 C113 O21 -175.5(5) . . . . ?
C109 C110 C113 O21 6.8(8) . . . . ?
C76 C75 C114 C119 123.0(6) . . . . ?
C74 C75 C114 C119 -55.4(8) . . . . ?
C76 C75 C114 C115 -55.3(8) . . . . ?
C74 C75 C114 C115 126.3(6) . . . . ?
C119 C114 C115 C116 -1.2(8) . . . . ?
C75 C114 C115 C116 177.2(5) . . . . ?
C114 C115 C116 C117 -0.9(9) . . . . ?
C115 C116 C117 C118 2.3(9) . . . . ?
C115 C116 C117 C120 -179.9(6) . . . . ?
C116 C117 C118 C119 -1.7(9) . . . . ?
C120 C117 C118 C119 -179.5(6) . . . . ?
C115 C114 C119 C118 1.8(8) . . . . ?
C75 C114 C119 C118 -176.6(5) . . . . ?
C117 C118 C119 C114 -0.3(9) . . . . ?
C118 C117 C120 O23 -5.5(9) . . . . ?
C116 C117 C120 O23 176.8(6) . . . . ?
C118 C117 C120 O24 173.9(6) . . . . ?
C116 C117 C120 O24 -3.9(9) . . . . ?
C159 C121 C122 C123 2.7(15) . . . . ?
C121 C122 C123 C124 -2.5(15) . . . . ?
C122 C123 C124 C160 0.4(14) . . . . ?
C126 O26 C125 O25 1.5(10) . . . . ?
C126 O26 C125 C160 179.6(6) . . . . ?
C132 C127 C128 C129 -1.3(13) . . . . ?
C133 C127 C128 C129 -178.2(8) . . . . ?
C127 C128 C129 C130 -0.9(14) . . . . ?
C128 C129 C130 C131 2.3(14) . . . . ?
C129 C130 C131 C132 -1.6(15) . . . . ?
C128 C127 C132 C131 1.9(13) . . . . ?
C133 C127 C132 C131 179.0(9) . . . . ?
C130 C131 C132 C127 -0.4(15) . . . . ?
C134 O28 C133 O27 -7.7(14) . . . . ?
C134 O28 C133 C127 172.3(9) . . . . ?
C132 C127 C133 O27 5.0(14) . . . . ?
C128 C127 C133 O27 -178.0(10) . . . . ?
C132 C127 C133 O28 -174.9(8) . . . . ?
C128 C127 C133 O28 2.0(12) . . . . ?
C140 C135 C136 C137 -1.5(13) . . . . ?
C141 C135 C136 C137 180.0(8) . . . . ?
C135 C136 C137 C138 2.4(16) . . . . ?
C136 C137 C138 C139 -2.8(17) . . . . ?
C137 C138 C139 C140 2.3(19) . . . . ?
C136 C135 C140 C139 1.2(15) . . . . ?
C141 C135 C140 C139 179.6(10) . . . . ?
C138 C139 C140 C135 -1.6(19) . . . . ?
C142 O30 C141 O29 -1.3(15) . . . . ?
C142 O30 C141 C135 178.6(11) . . . . ?
C136 C135 C141 O29 7.9(11) . . . . ?
C140 C135 C141 O29 -170.5(8) . . . . ?
C136 C135 C141 O30 -172.1(8) . . . . ?
C140 C135 C141 O30 9.5(11) . . . . ?
C149 C143 C144 C145 -174.4(14) . . . . ?
C148 C143 C144 C145 -3.4(18) . . . . ?
C143 C144 C145 C146 3(2) . . . . ?
C144 C145 C146 C147 -1(3) . . . . ?
C145 C146 C147 C148 0(2) . . . . ?
C146 C147 C148 C143 -0.8(18) . . . . ?
C149 C143 C148 C147 173.9(11) . . . . ?
C144 C143 C148 C147 2.5(16) . . . . ?
C148 C143 C149 O32 172.8(14) . . . . ?
C144 C143 C149 O32 -16(2) . . . . ?
C148 C143 C149 O31 1.2(19) . . . . ?
C144 C143 C149 O31 172.8(12) . . . . ?
C150 O31 C149 O32 11(2) . . . . ?
C150 O31 C149 C143 -176.9(13) . . . . ?
C156 C151 C152 C153 -2.4(12) . . . . ?
C157 C151 C152 C153 177.8(7) . . . . ?
C151 C152 C153 C154 3.5(14) . . . . ?
C152 C153 C154 C155 -1.2(14) . . . . ?
C153 C154 C155 C156 -2.1(13) . . . . ?
C154 C155 C156 C151 3.0(11) . . . . ?
C152 C151 C156 C155 -0.8(10) . . . . ?
C157 C151 C156 C155 179.0(6) . . . . ?
C158 O34 C157 O33 -4.7(11) . . . . ?
C158 O34 C157 C151 175.6(6) . . . . ?
C152 C151 C157 O33 23.1(10) . . . . ?
C156 C151 C157 O33 -156.6(7) . . . . ?
C152 C151 C157 O34 -157.1(7) . . . . ?
C156 C151 C157 O34 23.1(9) . . . . ?
C122 C121 C159 C160 -0.7(14) . . . . ?
C121 C159 C160 C124 -1.5(11) . . . . ?
C121 C159 C160 C125 179.2(7) . . . . ?
C123 C124 C160 C159 1.6(12) . . . . ?
C123 C124 C160 C125 -179.0(7) . . . . ?
O25 C125 C160 C159 174.0(7) . . . . ?
O26 C125 C160 C159 -4.2(9) . . . . ?
O25 C125 C160 C124 -5.4(10) . . . . ?
O26 C125 C160 C124 176.4(6) . . . . ?

#==============================================================================
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 H1O O7 . . 1_465 2.880(14) 0.820 2.413 117.0 no
O3 H3O O22 . . 2_666 2.594(6) 0.820 1.784 169.5 no
O6 H6O O23 . . 2_756 2.618(6) 0.820 1.805 170.7 no
O8 H8O O2 . . 1_645 2.723(13) 0.820 1.929 162.9 no
O10 H10O O16 . . 2_755 2.607(6) 0.820 1.816 161.5 no
O11 H11O O17 . . 2_665 2.689(7) 0.820 1.872 174.0 no
O13 H13O O20 . . 1_645 2.635(7) 0.820 1.816 177.7 no
O15 H15O O9 . . 2_755 2.618(6) 0.820 1.817 165.2 no
O18 H18O O12 . . 2_665 2.610(6) 0.820 1.800 169.4 no
O19 H19O O14 . . 1_465 2.621(8) 0.820 1.801 178.2 no
O21 H21O O4 . . 2_666 2.685(6) 0.820 1.874 169.4 no
O24 H24O O5 . . 2_756 2.632(6) 0.820 1.822 169.2 no

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




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 -0.015 0.774 0.500 1116 262 ' '
2 0.046 0.341 0.982 11 1 ' '
3 0.067 0.774 0.182 7 1 ' '
4 0.500 0.000 0.000 592 153 ' '
5 0.953 0.659 0.018 11 0 ' '
6 0.933 0.226 0.818 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT029_1_2D4               
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.862 Note  
RESPONSE:  This problem is provided by the following two aspects:
(1) Diffraction peaks became ambiguous in the wider angle region 
because the solvent molecules contained in the crystals are highly disordered 
to make contrast of electron density ambiguous. 
(2) Diffraction peaks was corrected by DENZO imageprocessing package with 
synchrotron radiation, because X-ray intensity generated by a common lab machine 
is not enough to obtain diffraction data. 
However, the experimental unit we used can enable rotation around the spindle axis only, 
which particularly affects a triclinic crystal such as P-1 crsytal.
;
_vrf_PLAT213_1_2D4               
;
PROBLEM: Atom C25             has ADP max/min Ratio .....        5.7 prolat
RESPONSE:  The large value comes from static and/or dynamic disorder of the carboxy groups 
forming a highly distorted hydrogen bonded dimer, which is an unique structural nature of the present crystals. 
;
# end Validation Reply Form

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
####################################################################### 
# 
# 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_1_1D
_database_code_depnum_ccdc_archive 'CCDC 1424087'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C80 H72 N4 O18'
_chemical_formula_moiety         'C60 H36 O12, C8 H8 O2, 4(C3 H7 N O)'
_chemical_formula_weight         1377.46
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.5203(1)
_cell_length_b                   16.0332(1)
_cell_length_c                   18.9168(2)
_cell_angle_alpha                103.2094(1)
_cell_angle_beta                 94.7721(4)
_cell_angle_gamma                106.8686(5)
_cell_volume                     4049.79(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23289
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           synchrotron
_diffrn_measurement.method       'ω scans'
_diffrn_measurement.details      
' 1.00 degrees, 4.2 sec, detector distance 75.00 mm'
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_reflns_number            23289
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.893
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.893
_reflns_number_total             12235
_reflns_number_gt                11384
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.1074
_refine_ls_wR_factor_ref         0.3972
_refine_ls_wR_factor_gt          0.3815
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12235
_refine_ls_number_parameters     938
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.3000P)²+0.1000P] 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_diff_density_max         0.92
_refine_diff_density_min         -0.59
_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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.43592(12) 0.11084(12) 0.02828(12) 0.0510(5) Uani 1 1 d . . . . .
O2 O -0.39113(13) -0.00273(12) -0.03234(14) 0.0593(6) Uani 1 1 d . . . . .
H2O H -0.4425 -0.0323 -0.0226 0.071 Uiso 1 1 calc R U . . .
O3 O -0.19212(17) -0.04219(15) -0.51290(10) 0.0657(6) Uani 1 1 d . . . . .
O4 O -0.13465(15) 0.04619(14) -0.58548(9) 0.0558(5) Uani 1 1 d . . . . .
H4O H -0.1794 0.0083 -0.6160 0.067 Uiso 1 1 calc R U . . .
O5 O 0.4700(3) 0.24133(18) -0.55728(17) 0.1064(13) Uani 1 1 d . . . . .
H5O H 0.5019 0.2451 -0.5909 0.128 Uiso 1 1 calc R U . . .
O6 O 0.4751(2) 0.37875(15) -0.56390(12) 0.0695(7) Uani 1 1 d . . . . .
O7 O 0.90999(13) 0.80646(12) -0.07923(11) 0.0484(5) Uani 1 1 d . . . . .
O8 O 0.84646(12) 0.91850(11) -0.06691(11) 0.0444(5) Uani 1 1 d . . . . .
H8O H 0.9001 0.9457 -0.0748 0.053 Uiso 1 1 calc R U . . .
O9 O 0.72907(15) 0.92882(14) 0.30876(9) 0.0569(6) Uani 1 1 d . . . . .
O10 O 0.6056(3) 0.9858(2) 0.30652(19) 0.1143(13) Uani 1 1 d . . . . .
H10O H 0.6420 1.0254 0.3413 0.137 Uiso 1 1 calc R U . . .
O11 O -0.0778(3) 0.5433(2) 0.35906(16) 0.1034(11) Uani 1 1 d . . . . .
H11O H -0.1015 0.5450 0.3970 0.124 Uiso 1 1 calc R U . . .
O12 O -0.1315(4) 0.3965(3) 0.3484(2) 0.1430(19) Uani 1 1 d . . . . .
O15 O 0.4818(2) 0.4293(2) 0.24645(14) 0.0876(8) Uani 1 1 d . . . . .
O16 O 0.3248(2) 0.3622(3) 0.24471(14) 0.0933(10) Uani 1 1 d . . . . .
O17 O 0.1168(3) 0.4264(3) 0.50930(18) 0.1146(13) Uani 1 1 d . . . . .
O18 O -0.0623(7) 0.1610(5) 0.2813(4) 0.222(4) Uani 1 1 d . . . . .
O19 O -0.00360(13) -0.01714(13) 0.09228(11) 0.0503(5) Uani 1 1 d . . . . .
N1 N 0.2251(3) 0.4904(3) 0.44199(18) 0.0927(11) Uani 1 1 d . . . . .
N2 N 0.0945(7) 0.1576(5) 0.3312(3) 0.174(4) Uani 1 1 d . . . . .
N3 N -0.15070(15) -0.02630(15) 0.12753(12) 0.0431(5) Uani 1 1 d . . . . .
C1 C -0.00105(15) 0.32633(14) -0.01240(11) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.04168(15) 0.31334(14) -0.07531(11) 0.0295(5) Uani 1 1 d . . . . .
H2 H 0.0104 0.2624 -0.1140 0.035 Uiso 1 1 calc R U . . .
C3 C 0.12918(14) 0.37296(14) -0.08328(10) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.17097(15) 0.35985(14) -0.15204(10) 0.0283(5) Uani 1 1 d . . . . .
C5 C 0.11769(16) 0.29203(15) -0.21576(11) 0.0317(5) Uani 1 1 d . . . . .
H5 H 0.0576 0.2526 -0.2131 0.038 Uiso 1 1 calc R U . . .
C6 C 0.15273(16) 0.28258(15) -0.28243(11) 0.0328(5) Uani 1 1 d . . . . .
C7 C 0.24428(16) 0.34108(16) -0.28671(11) 0.0340(5) Uani 1 1 d . . . . .
C8 C 0.29597(15) 0.40801(15) -0.22374(11) 0.0313(5) Uani 1 1 d . . . . .
H8 H 0.3562 0.4472 -0.2265 0.038 Uiso 1 1 calc R U . . .
C9 C 0.26145(15) 0.41913(14) -0.15632(11) 0.0285(5) Uani 1 1 d . . . . .
C10 C 0.31781(15) 0.49138(14) -0.09106(10) 0.0277(5) Uani 1 1 d . . . . .
C11 C 0.41366(15) 0.54399(14) -0.09007(10) 0.0289(5) Uani 1 1 d . . . . .
H11 H 0.4426 0.5309 -0.1314 0.035 Uiso 1 1 calc R U . . .
C12 C 0.46790(15) 0.61500(14) -0.03032(10) 0.0269(5) Uani 1 1 d . . . . .
C13 C 0.42320(15) 0.63341(14) 0.03325(10) 0.0270(5) Uani 1 1 d . . . . .
C14 C 0.32987(15) 0.58153(14) 0.03326(11) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.3014 0.5946 0.0749 0.033 Uiso 1 1 calc R U . . .
C15 C 0.27446(14) 0.50859(14) -0.02745(10) 0.0262(5) Uani 1 1 d . . . . .
C16 C 0.17889(15) 0.44987(14) -0.02392(10) 0.0271(5) Uani 1 1 d . . . . .
C17 C 0.13414(15) 0.46363(14) 0.03936(10) 0.0273(5) Uani 1 1 d . . . . .
H17 H 0.1642 0.5154 0.0776 0.033 Uiso 1 1 calc R U . . .
C18 C 0.04826(14) 0.40419(14) 0.04709(11) 0.0272(5) Uani 1 1 d . . . . .
C19 C -0.09536(15) 0.26365(14) -0.00954(11) 0.0295(5) Uani 1 1 d . . . . .
C20 C -0.11417(16) 0.16946(15) -0.02976(12) 0.0335(5) Uani 1 1 d . . . . .
H20 H -0.0652 0.1464 -0.0450 0.040 Uiso 1 1 calc R U . . .
C21 C -0.20369(17) 0.11075(15) -0.02739(14) 0.0388(5) Uani 1 1 d . . . . .
H21 H -0.2147 0.0487 -0.0415 0.047 Uiso 1 1 calc R U . . .
C22 C -0.27762(16) 0.14395(15) -0.00401(12) 0.0341(5) Uani 1 1 d . . . . .
C23 C -0.26134(15) 0.23685(15) 0.01651(11) 0.0311(5) Uani 1 1 d . . . . .
H23 H -0.3106 0.2591 0.0325 0.037 Uiso 1 1 calc R U . . .
C24 C -0.17227(15) 0.29574(15) 0.01315(11) 0.0309(5) Uani 1 1 d . . . . .
H24 H -0.1625 0.3576 0.0260 0.037 Uiso 1 1 calc R U . . .
C25 C -0.37462(16) 0.08164(16) -0.00192(13) 0.0368(5) Uani 1 1 d . . . . .
C26 C 0.08659(17) 0.21308(16) -0.34721(11) 0.0362(5) Uani 1 1 d . . . . .
C27 C 0.0347(2) 0.12777(17) -0.34118(13) 0.0445(6) Uani 1 1 d . . . . .
H27 H 0.0470 0.1114 -0.2981 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0353(2) 0.06705(18) -0.39878(13) 0.0467(6) Uani 1 1 d . . . . .
H28 H -0.0704 0.0108 -0.3937 0.056 Uiso 1 1 calc R U . . .
C29 C -0.05328(18) 0.08963(17) -0.46381(12) 0.0425(6) Uani 1 1 d . . . . .
C30 C 0.00017(19) 0.17255(19) -0.47108(13) 0.0471(6) Uani 1 1 d . . . . .
H30 H -0.0106 0.1876 -0.5150 0.056 Uiso 1 1 calc R U . . .
C31 C 0.07019(19) 0.23428(17) -0.41359(12) 0.0441(6) Uani 1 1 d . . . . .
H31 H 0.1062 0.2899 -0.4195 0.053 Uiso 1 1 calc R U . . .
C32 C -0.1335(2) 0.02378(19) -0.52295(13) 0.0487(7) Uani 1 1 d . . . . .
C33 C 0.29138(17) 0.33281(16) -0.35377(11) 0.0371(5) Uani 1 1 d . . . . .
C34 C 0.29845(17) 0.25005(17) -0.39116(12) 0.0392(6) Uani 1 1 d . . . . .
H34 H 0.2694 0.1985 -0.3762 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3481(2) 0.24354(18) -0.45035(13) 0.0477(6) Uani 1 1 d . . . . .
H35 H 0.3525 0.1878 -0.4749 0.057 Uiso 1 1 calc R U . . .
C36 C 0.3920(2) 0.32081(19) -0.47354(12) 0.0469(6) Uani 1 1 d . . . . .
C37 C 0.3848(2) 0.40312(18) -0.43709(13) 0.0463(6) Uani 1 1 d . . . . .
H37 H 0.4137 0.4544 -0.4524 0.056 Uiso 1 1 calc R U . . .
C38 C 0.33472(19) 0.40979(17) -0.37784(12) 0.0426(6) Uani 1 1 d . . . . .
H38 H 0.3298 0.4654 -0.3539 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4481(2) 0.3130(2) -0.53665(15) 0.0599(8) Uani 1 1 d . . . . .
C40 C 0.56491(15) 0.67146(14) -0.03668(10) 0.0274(5) Uani 1 1 d . . . . .
C41 C 0.58569(16) 0.76473(15) -0.02649(11) 0.0321(5) Uani 1 1 d . . . . .
H41 H 0.5388 0.7916 -0.0126 0.039 Uiso 1 1 calc R U . . .
C42 C 0.67470(16) 0.81745(15) -0.03681(12) 0.0325(5) Uani 1 1 d . . . . .
H42 H 0.6864 0.8790 -0.0312 0.039 Uiso 1 1 calc R U . . .
C43 C 0.74677(15) 0.77972(14) -0.05541(11) 0.0315(5) Uani 1 1 d . . . . .
C44 C 0.72853(16) 0.68736(15) -0.06387(11) 0.0318(5) Uani 1 1 d . . . . .
H44 H 0.7771 0.6618 -0.0752 0.038 Uiso 1 1 calc R U . . .
C45 C 0.63840(16) 0.63341(14) -0.05555(11) 0.0301(5) Uani 1 1 d . . . . .
H45 H 0.6265 0.5717 -0.0625 0.036 Uiso 1 1 calc R U . . .
C46 C 0.84222(16) 0.83590(15) -0.06838(12) 0.0335(5) Uani 1 1 d . . . . .
C47 C 0.47809(15) 0.70701(15) 0.10033(10) 0.0304(5) Uani 1 1 d . . . . .
C48 C 0.44047(18) 0.77456(16) 0.13063(12) 0.0394(5) Uani 1 1 d . . . . .
H48 H 0.3786 0.7724 0.1112 0.047 Uiso 1 1 calc R U . . .
C49 C 0.4953(2) 0.84613(18) 0.19043(13) 0.0472(6) Uani 1 1 d . . . . .
H49 H 0.4708 0.8928 0.2091 0.057 Uiso 1 1 calc R U . . .
C50 C 0.58548(19) 0.84799(17) 0.22196(12) 0.0434(6) Uani 1 1 d . . . . .
C51 C 0.62070(17) 0.77691(16) 0.19442(11) 0.0362(5) Uani 1 1 d . . . . .
H51 H 0.6794 0.7757 0.2171 0.043 Uiso 1 1 calc R U . . .
C52 C 0.56797(15) 0.70785(15) 0.13299(11) 0.0313(5) Uani 1 1 d . . . . .
H52 H 0.5930 0.6618 0.1136 0.038 Uiso 1 1 calc R U . . .
C53 C 0.6462(2) 0.92559(19) 0.28363(14) 0.0543(7) Uani 1 1 d . . . . .
C54 C 0.01140(14) 0.41859(15) 0.11870(11) 0.0295(5) Uani 1 1 d . . . . .
C55 C -0.00794(17) 0.35059(16) 0.15522(12) 0.0359(5) Uani 1 1 d . . . . .
H55 H 0.0021 0.2959 0.1351 0.043 Uiso 1 1 calc R U . . .
C56 C -0.0424(2) 0.3649(2) 0.22197(14) 0.0507(7) Uani 1 1 d . . . . .
H56 H -0.0564 0.3192 0.2459 0.061 Uiso 1 1 calc R U . . .
C57 C -0.0559(2) 0.4467(2) 0.25312(15) 0.0518(7) Uani 1 1 d . . . . .
C58 C -0.0338(2) 0.51474(18) 0.21740(14) 0.0489(6) Uani 1 1 d . . . . .
H58 H -0.0419 0.5701 0.2383 0.059 Uiso 1 1 calc R U . . .
C59 C 0.00022(18) 0.50115(17) 0.15122(12) 0.0378(5) Uani 1 1 d . . . . .
H59 H 0.0158 0.5477 0.1282 0.045 Uiso 1 1 calc R U . . .
C60 C -0.0927(3) 0.4616(3) 0.32450(19) 0.0737(10) Uani 1 1 d . . . . .
C68 C 0.3724(3) 0.5119(5) 0.25071(18) 0.0973(17) Uani 1 1 d . . . . .
C69 C 0.4459(2) 0.5986(3) 0.27628(18) 0.0687(9) Uani 1 1 d . . . . .
H69 H 0.5106 0.6027 0.2891 0.082 Uiso 1 1 calc R U . . .
C70 C 0.4211(4) 0.6732(5) 0.2816(3) 0.1062(17) Uani 1 1 d . . . . .
H70 H 0.4698 0.7285 0.3009 0.127 Uiso 1 1 calc R U . . .
C71 C 0.3314(4) 0.6744(6) 0.2612(3) 0.116(2) Uani 1 1 d . . . . .
H71 H 0.3174 0.7281 0.2642 0.139 Uiso 1 1 calc R U . . .
C72 C 0.2587(3) 0.5886(5) 0.2346(2) 0.0945(16) Uani 1 1 d . . . . .
H72 H 0.1950 0.5870 0.2211 0.113 Uiso 1 1 calc R U . . .
C73 C 0.2755(3) 0.5131(5) 0.22813(18) 0.0968(17) Uani 1 1 d . . . . .
H73 H 0.2250 0.4590 0.2088 0.116 Uiso 1 1 calc R U . . .
C74 C 0.4018(3) 0.4320(3) 0.24722(18) 0.0771(12) Uani 1 1 d . . . . .
C75 C 0.3457(5) 0.2837(5) 0.2412(3) 0.128(2) Uani 1 1 d . . . . .
H75A H 0.3968 0.2817 0.2123 0.153 Uiso 1 1 calc R U . . .
H75B H 0.2885 0.2331 0.2188 0.153 Uiso 1 1 calc R U . . .
H75C H 0.3666 0.2813 0.2900 0.153 Uiso 1 1 calc R U . . .
C76 C 0.1627(6) 0.4297(5) 0.3713(3) 0.143(3) Uani 1 1 d . . . . .
H76A H 0.1974 0.4379 0.3311 0.172 Uiso 1 1 calc R U . . .
H76B H 0.1036 0.4444 0.3644 0.172 Uiso 1 1 calc R U . . .
H76C H 0.1472 0.3679 0.3732 0.172 Uiso 1 1 calc R U . . .
C77 C 0.3170(4) 0.5554(5) 0.4366(3) 0.126(2) Uani 1 1 d . . . . .
H77A H 0.3376 0.6043 0.4806 0.151 Uiso 1 1 calc R U . . .
H77B H 0.3077 0.5786 0.3950 0.151 Uiso 1 1 calc R U . . .
H77C H 0.3658 0.5260 0.4307 0.151 Uiso 1 1 calc R U . . .
C78 C 0.1940(4) 0.4846(5) 0.5029(3) 0.1037(16) Uani 1 1 d . . . . .
H78 H 0.2311 0.5265 0.5457 0.124 Uiso 1 1 calc R U . . .
C80 C 0.0981(9) 0.0894(7) 0.2740(4) 0.226(7) Uani 1 1 d . . . . .
H80A H 0.0348 0.0611 0.2444 0.271 Uiso 1 1 calc R U . . .
H80B H 0.1179 0.0455 0.2930 0.271 Uiso 1 1 calc R U . . .
H80C H 0.1443 0.1137 0.2445 0.271 Uiso 1 1 calc R U . . .
C81 C 0.1697(5) 0.1981(6) 0.3923(3) 0.156(3) Uani 1 1 d . . . . .
H81A H 0.2296 0.1908 0.3782 0.188 Uiso 1 1 calc R U . . .
H81B H 0.1534 0.1697 0.4311 0.188 Uiso 1 1 calc R U . . .
H81C H 0.1775 0.2613 0.4090 0.188 Uiso 1 1 calc R U . . .
C82 C 0.0062(8) 0.1874(8) 0.3296(6) 0.195(6) Uani 1 1 d . . . . .
H82 H 0.0043 0.2314 0.3707 0.233 Uiso 1 1 calc R U . . .
C83 C -0.1627(2) -0.1143(2) 0.14253(16) 0.0512(7) Uani 1 1 d . . . . .
H83A H -0.1050 -0.1308 0.1352 0.061 Uiso 1 1 calc R U . . .
H83B H -0.2178 -0.1591 0.1097 0.061 Uiso 1 1 calc R U . . .
H83C H -0.1731 -0.1105 0.1925 0.061 Uiso 1 1 calc R U . . .
C84 C -0.2258(2) 0.0138(3) 0.14342(18) 0.0610(8) Uani 1 1 d . . . . .
H84A H -0.2311 0.0224 0.1946 0.073 Uiso 1 1 calc R U . . .
H84B H -0.2868 -0.0253 0.1142 0.073 Uiso 1 1 calc R U . . .
H84C H -0.2096 0.0712 0.1320 0.073 Uiso 1 1 calc R U . . .
C85 C -0.07052(18) 0.01569(17) 0.10439(14) 0.0421(6) Uani 1 1 d . . . . .
H85 H -0.0640 0.0723 0.0969 0.050 Uiso 1 1 calc R U . . .
N4 N -0.3595(3) 0.2728(2) 0.25081(17) 0.0747(9) Uani 1 1 d . . . . .
C86 C -0.3949(4) 0.2913(3) 0.3117(2) 0.0861(13) Uani 1 1 d . . . . .
H86A H -0.4180 0.2429 0.3318 0.103 Uiso 0.485(10) 1 calc R U P A 1
H86B H -0.4057 0.3464 0.3279 0.103 Uiso 0.515(10) 1 calc R U P A 2
O20 O -0.4021(5) 0.3653(3) 0.3472(3) 0.087(2) Uani 0.485(10) 1 d . . P A 1
O20B O -0.4134(6) 0.2354(4) 0.3472(3) 0.103(3) Uani 0.515(10) 1 d . . P A 2
C87 C -0.3248(6) 0.1939(4) 0.2287(4) 0.130(2) Uani 1 1 d . . . . .
H87A H -0.3617 0.1555 0.1823 0.156 Uiso 1 1 calc R U . . .
H87B H -0.3333 0.1606 0.2653 0.156 Uiso 1 1 calc R U . . .
H87C H -0.2571 0.2143 0.2244 0.156 Uiso 1 1 calc R U . . .
C88 C -0.3412(4) 0.3337(3) 0.2047(2) 0.0848(12) Uani 1 1 d . . . . .
H88A H -0.2731 0.3678 0.2139 0.102 Uiso 1 1 calc R U . . .
H88B H -0.3786 0.3742 0.2152 0.102 Uiso 1 1 calc R U . . .
H88C H -0.3596 0.2998 0.1540 0.102 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       DENZO
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

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

_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 C25 1.242(3) . ?
O2 C25 1.285(3) . ?
O2 H2O 0.8200 . ?
O3 C32 1.215(4) . ?
O4 C32 1.313(4) . ?
O4 H4O 0.8200 . ?
O5 C39 1.265(5) . ?
O5 H5O 0.8200 . ?
O6 C39 1.255(4) . ?
O7 C46 1.221(3) . ?
O8 C46 1.302(3) . ?
O8 H8O 0.8200 . ?
O9 C53 1.239(4) . ?
O10 C53 1.284(4) . ?
O10 H10O 0.8200 . ?
O11 C60 1.269(5) . ?
O11 H11O 0.8200 . ?
O12 C60 1.237(5) . ?
O15 C74 1.175(5) . ?
O16 C74 1.321(5) . ?
O16 C75 1.367(8) . ?
O17 C78 1.269(6) . ?
O18 C82 1.197(10) . ?
O19 C85 1.246(3) . ?
N1 C78 1.285(5) . ?
N1 C77 1.463(7) . ?
N1 C76 1.499(8) . ?
N2 C80 1.368(15) . ?
N2 C81 1.409(9) . ?
N2 C82 1.493(15) . ?
N3 C85 1.329(3) . ?
N3 C84 1.437(4) . ?
N3 C83 1.466(4) . ?
C1 C2 1.389(3) . ?
C1 C18 1.429(3) . ?
C1 C19 1.458(3) . ?
C2 C3 1.394(3) . ?
C2 H2 0.9300 . ?
C3 C16 1.421(3) . ?
C3 C4 1.478(3) . ?
C4 C9 1.401(3) . ?
C4 C5 1.411(3) . ?
C5 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(3) . ?
C6 C26 1.492(3) . ?
C7 C8 1.390(3) . ?
C7 C33 1.488(3) . ?
C8 C9 1.401(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.471(3) . ?
C10 C11 1.399(3) . ?
C10 C15 1.413(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(3) . ?
C12 C40 1.468(3) . ?
C13 C14 1.369(3) . ?
C13 C47 1.497(3) . ?
C14 C15 1.421(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.450(3) . ?
C16 C17 1.413(3) . ?
C17 C18 1.374(3) . ?
C17 H17 0.9300 . ?
C18 C54 1.491(3) . ?
C19 C20 1.407(3) . ?
C19 C24 1.417(3) . ?
C20 C21 1.377(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(3) . ?
C22 C25 1.481(3) . ?
C23 C24 1.379(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.393(4) . ?
C26 C31 1.393(4) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(4) . ?
C29 C32 1.501(3) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C33 C34 1.391(4) . ?
C33 C38 1.407(4) . ?
C34 C35 1.382(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(4) . ?
C36 C39 1.502(3) . ?
C37 C38 1.386(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C40 C41 1.400(3) . ?
C40 C45 1.407(3) . ?
C41 C42 1.381(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(3) . ?
C43 C46 1.492(3) . ?
C44 C45 1.388(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C47 C48 1.383(3) . ?
C47 C52 1.392(3) . ?
C48 C49 1.399(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.383(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.394(4) . ?
C50 C53 1.488(3) . ?
C51 C52 1.391(3) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C54 C59 1.388(3) . ?
C54 C55 1.394(3) . ?
C55 C56 1.391(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.385(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.386(4) . ?
C57 C60 1.487(3) . ?
C58 C59 1.378(3) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C68 C69 1.432(7) . ?
C68 C73 1.443(6) . ?
C68 C74 1.454(8) . ?
C69 C70 1.333(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.333(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.419(9) . ?
C71 H71 0.9300 . ?
C72 C73 1.283(8) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85 0.9300 . ?
N4 C86 1.308(4) . ?
N4 C88 1.436(5) . ?
N4 C87 1.481(6) . ?
C86 O20B 1.221(7) . ?
C86 O20 1.260(6) . ?
C86 H86A 0.9300 . ?
C86 H86B 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?

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
C25 O2 H2O 109.5 . . ?
C32 O4 H4O 109.5 . . ?
C39 O5 H5O 109.5 . . ?
C46 O8 H8O 109.5 . . ?
C53 O10 H10O 109.5 . . ?
C60 O11 H11O 109.5 . . ?
C74 O16 C75 113.7(5) . . ?
C78 N1 C77 124.0(5) . . ?
C78 N1 C76 118.8(5) . . ?
C77 N1 C76 117.1(4) . . ?
C80 N2 C81 122.1(12) . . ?
C80 N2 C82 118.6(8) . . ?
C81 N2 C82 119.3(9) . . ?
C85 N3 C84 122.4(2) . . ?
C85 N3 C83 120.4(2) . . ?
C84 N3 C83 117.1(2) . . ?
C2 C1 C18 117.96(19) . . ?
C2 C1 C19 120.10(18) . . ?
C18 C1 C19 121.89(18) . . ?
C1 C2 C3 123.18(18) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C16 118.97(17) . . ?
C2 C3 C4 122.17(17) . . ?
C16 C3 C4 118.84(18) . . ?
C9 C4 C5 118.91(18) . . ?
C9 C4 C3 120.15(17) . . ?
C5 C4 C3 120.78(19) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.57(18) . . ?
C5 C6 C26 116.79(19) . . ?
C7 C6 C26 123.54(18) . . ?
C8 C7 C6 118.27(19) . . ?
C8 C7 C33 117.8(2) . . ?
C6 C7 C33 123.84(18) . . ?
C7 C8 C9 123.0(2) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C4 118.55(18) . . ?
C8 C9 C10 121.39(19) . . ?
C4 C9 C10 120.06(18) . . ?
C11 C10 C15 118.72(17) . . ?
C11 C10 C9 121.80(17) . . ?
C15 C10 C9 119.48(19) . . ?
C12 C11 C10 123.36(17) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C11 C12 C13 117.75(18) . . ?
C11 C12 C40 119.45(17) . . ?
C13 C12 C40 122.66(17) . . ?
C14 C13 C12 119.38(17) . . ?
C14 C13 C47 119.89(17) . . ?
C12 C13 C47 120.71(18) . . ?
C13 C14 C15 123.04(18) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C10 C15 C14 117.69(19) . . ?
C10 C15 C16 120.20(17) . . ?
C14 C15 C16 122.02(17) . . ?
C17 C16 C3 117.55(19) . . ?
C17 C16 C15 121.86(17) . . ?
C3 C16 C15 120.50(17) . . ?
C18 C17 C16 123.11(17) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C1 119.15(17) . . ?
C17 C18 C54 119.69(17) . . ?
C1 C18 C54 121.04(18) . . ?
C20 C19 C24 117.38(19) . . ?
C20 C19 C1 121.75(18) . . ?
C24 C19 C1 120.87(19) . . ?
C21 C20 C19 121.34(19) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 C25 120.8(2) . . ?
C23 C22 C25 119.25(19) . . ?
C24 C23 C22 120.02(19) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 121.13(19) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
O1 C25 O2 122.5(2) . . ?
O1 C25 C22 120.7(2) . . ?
O2 C25 C22 116.80(19) . . ?
C27 C26 C31 118.5(2) . . ?
C27 C26 C6 120.7(2) . . ?
C31 C26 C6 120.6(2) . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.2(2) . . ?
C30 C29 C32 122.2(2) . . ?
C28 C29 C32 118.5(2) . . ?
C29 C30 C31 120.9(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
O3 C32 O4 124.0(2) . . ?
O3 C32 C29 123.0(2) . . ?
O4 C32 C29 113.0(2) . . ?
C34 C33 C38 118.8(2) . . ?
C34 C33 C7 120.7(2) . . ?
C38 C33 C7 120.4(2) . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 C39 121.0(3) . . ?
C35 C36 C39 119.4(2) . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
O6 C39 O5 123.1(3) . . ?
O6 C39 C36 119.0(3) . . ?
O5 C39 C36 117.8(3) . . ?
C41 C40 C45 118.11(18) . . ?
C41 C40 C12 120.59(18) . . ?
C45 C40 C12 121.27(18) . . ?
C42 C41 C40 120.97(19) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 120.7(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 119.24(19) . . ?
C42 C43 C46 120.95(19) . . ?
C44 C43 C46 119.78(19) . . ?
C45 C44 C43 120.45(19) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C40 120.48(19) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
O7 C46 O8 123.4(2) . . ?
O7 C46 C43 122.6(2) . . ?
O8 C46 C43 113.98(18) . . ?
C48 C47 C52 119.28(19) . . ?
C48 C47 C13 120.74(19) . . ?
C52 C47 C13 119.98(19) . . ?
C47 C48 C49 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 120.5(2) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.3(2) . . ?
C49 C50 C53 120.9(2) . . ?
C51 C50 C53 119.7(2) . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.6(2) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
O9 C53 O10 125.0(2) . . ?
O9 C53 C50 120.3(3) . . ?
O10 C53 C50 114.7(3) . . ?
C59 C54 C55 119.34(19) . . ?
C59 C54 C18 120.4(2) . . ?
C55 C54 C18 120.24(19) . . ?
C56 C55 C54 119.6(2) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C57 C56 C55 120.7(2) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 119.2(2) . . ?
C56 C57 C60 120.4(3) . . ?
C58 C57 C60 120.3(3) . . ?
C59 C58 C57 120.5(2) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C54 120.5(2) . . ?
C58 C59 H59 119.7 . . ?
C54 C59 H59 119.7 . . ?
O12 C60 O11 123.7(3) . . ?
O12 C60 C57 120.0(3) . . ?
O11 C60 C57 116.2(3) . . ?
C69 C68 C73 115.6(6) . . ?
C69 C68 C74 118.1(4) . . ?
C73 C68 C74 126.3(5) . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 124.7(7) . . ?
C69 C70 H70 117.6 . . ?
C71 C70 H70 117.6 . . ?
C70 C71 C72 115.7(7) . . ?
C70 C71 H71 122.1 . . ?
C72 C71 H71 122.1 . . ?
C73 C72 C71 124.0(5) . . ?
C73 C72 H72 118.0 . . ?
C71 C72 H72 118.0 . . ?
C72 C73 C68 120.2(6) . . ?
C72 C73 H73 119.9 . . ?
C68 C73 H73 119.9 . . ?
O15 C74 O16 124.9(5) . . ?
O15 C74 C68 125.5(4) . . ?
O16 C74 C68 109.7(4) . . ?
O16 C75 H75A 109.5 . . ?
O16 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O16 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N1 C76 H76A 109.5 . . ?
N1 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N1 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N1 C77 H77A 109.5 . . ?
N1 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N1 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O17 C78 N1 125.2(5) . . ?
O17 C78 H78 117.4 . . ?
N1 C78 H78 117.4 . . ?
N2 C80 H80A 109.5 . . ?
N2 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N2 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N2 C81 H81A 109.5 . . ?
N2 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N2 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O18 C82 N2 127.1(13) . . ?
O18 C82 H82 116.5 . . ?
N2 C82 H82 116.5 . . ?
N3 C83 H83A 109.5 . . ?
N3 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N3 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N3 C84 H84A 109.5 . . ?
N3 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N3 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O19 C85 N3 123.2(2) . . ?
O19 C85 H85 118.4 . . ?
N3 C85 H85 118.4 . . ?
C86 N4 C88 121.9(3) . . ?
C86 N4 C87 122.8(4) . . ?
C88 N4 C87 114.9(3) . . ?
O20B C86 N4 119.3(4) . . ?
O20 C86 N4 129.3(4) . . ?
O20 C86 H86A 115.4 . . ?
N4 C86 H86A 115.4 . . ?
O20B C86 H86B 120.3 . . ?
N4 C86 H86B 120.3 . . ?
N4 C87 H87A 109.5 . . ?
N4 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N4 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N4 C88 H88A 109.5 . . ?
N4 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N4 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C3 -0.8(3) . . . . ?
C19 C1 C2 C3 176.69(19) . . . . ?
C1 C2 C3 C16 1.5(3) . . . . ?
C1 C2 C3 C4 -177.19(19) . . . . ?
C2 C3 C4 C9 -176.9(2) . . . . ?
C16 C3 C4 C9 4.4(3) . . . . ?
C2 C3 C4 C5 7.7(3) . . . . ?
C16 C3 C4 C5 -170.94(19) . . . . ?
C9 C4 C5 C6 0.1(3) . . . . ?
C3 C4 C5 C6 175.4(2) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C4 C5 C6 C26 -175.4(2) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C26 C6 C7 C8 174.8(2) . . . . ?
C5 C6 C7 C33 175.7(2) . . . . ?
C26 C6 C7 C33 -8.2(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C33 C7 C8 C9 -176.5(2) . . . . ?
C7 C8 C9 C4 0.3(3) . . . . ?
C7 C8 C9 C10 -179.4(2) . . . . ?
C5 C4 C9 C8 -0.7(3) . . . . ?
C3 C4 C9 C8 -176.1(2) . . . . ?
C5 C4 C9 C10 179.01(19) . . . . ?
C3 C4 C9 C10 3.6(3) . . . . ?
C8 C9 C10 C11 -9.1(3) . . . . ?
C4 C9 C10 C11 171.2(2) . . . . ?
C8 C9 C10 C15 170.8(2) . . . . ?
C4 C9 C10 C15 -8.9(3) . . . . ?
C15 C10 C11 C12 -2.4(3) . . . . ?
C9 C10 C11 C12 177.6(2) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C10 C11 C12 C40 -174.71(19) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C40 C12 C13 C14 175.50(19) . . . . ?
C11 C12 C13 C47 178.26(19) . . . . ?
C40 C12 C13 C47 -6.1(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C47 C13 C14 C15 -177.84(19) . . . . ?
C11 C10 C15 C14 2.6(3) . . . . ?
C9 C10 C15 C14 -177.30(18) . . . . ?
C11 C10 C15 C16 -173.99(18) . . . . ?
C9 C10 C15 C16 6.1(3) . . . . ?
C13 C14 C15 C10 -1.8(3) . . . . ?
C13 C14 C15 C16 174.72(19) . . . . ?
C2 C3 C16 C17 -2.6(3) . . . . ?
C4 C3 C16 C17 176.14(17) . . . . ?
C2 C3 C16 C15 174.07(18) . . . . ?
C4 C3 C16 C15 -7.2(3) . . . . ?
C10 C15 C16 C17 178.49(19) . . . . ?
C14 C15 C16 C17 2.0(3) . . . . ?
C10 C15 C16 C3 2.0(3) . . . . ?
C14 C15 C16 C3 -174.50(19) . . . . ?
C3 C16 C17 C18 3.3(3) . . . . ?
C15 C16 C17 C18 -173.34(18) . . . . ?
C16 C17 C18 C1 -2.6(3) . . . . ?
C16 C17 C18 C54 173.46(18) . . . . ?
C2 C1 C18 C17 1.3(3) . . . . ?
C19 C1 C18 C17 -176.14(18) . . . . ?
C2 C1 C18 C54 -174.74(18) . . . . ?
C19 C1 C18 C54 7.8(3) . . . . ?
C2 C1 C19 C20 49.4(3) . . . . ?
C18 C1 C19 C20 -133.2(2) . . . . ?
C2 C1 C19 C24 -129.9(2) . . . . ?
C18 C1 C19 C24 47.5(3) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C1 C19 C20 C21 -179.5(2) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C20 C21 C22 C25 179.3(2) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C25 C22 C23 C24 -178.4(2) . . . . ?
C22 C23 C24 C19 -1.3(3) . . . . ?
C20 C19 C24 C23 1.2(3) . . . . ?
C1 C19 C24 C23 -179.49(18) . . . . ?
C21 C22 C25 O1 170.0(2) . . . . ?
C23 C22 C25 O1 -11.2(3) . . . . ?
C21 C22 C25 O2 -9.8(3) . . . . ?
C23 C22 C25 O2 169.1(2) . . . . ?
C5 C6 C26 C27 -43.9(3) . . . . ?
C7 C6 C26 C27 140.0(3) . . . . ?
C5 C6 C26 C31 131.6(2) . . . . ?
C7 C6 C26 C31 -44.6(3) . . . . ?
C31 C26 C27 C28 -3.2(4) . . . . ?
C6 C26 C27 C28 172.3(2) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C27 C28 C29 C32 -176.6(3) . . . . ?
C28 C29 C30 C31 -1.4(4) . . . . ?
C32 C29 C30 C31 176.2(3) . . . . ?
C29 C30 C31 C26 -0.6(4) . . . . ?
C27 C26 C31 C30 2.8(4) . . . . ?
C6 C26 C31 C30 -172.7(2) . . . . ?
C30 C29 C32 O3 -166.9(3) . . . . ?
C28 C29 C32 O3 10.7(4) . . . . ?
C30 C29 C32 O4 11.7(4) . . . . ?
C28 C29 C32 O4 -170.7(3) . . . . ?
C8 C7 C33 C34 127.9(2) . . . . ?
C6 C7 C33 C34 -49.0(3) . . . . ?
C8 C7 C33 C38 -48.3(3) . . . . ?
C6 C7 C33 C38 134.8(3) . . . . ?
C38 C33 C34 C35 0.8(4) . . . . ?
C7 C33 C34 C35 -175.4(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C34 C35 C36 C39 178.3(3) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C39 C36 C37 C38 -178.5(3) . . . . ?
C36 C37 C38 C33 0.5(4) . . . . ?
C34 C33 C38 C37 -1.0(4) . . . . ?
C7 C33 C38 C37 175.3(2) . . . . ?
C37 C36 C39 O6 -11.5(5) . . . . ?
C35 C36 C39 O6 169.9(3) . . . . ?
C37 C36 C39 O5 165.0(3) . . . . ?
C35 C36 C39 O5 -13.6(5) . . . . ?
C11 C12 C40 C41 121.0(2) . . . . ?
C13 C12 C40 C41 -54.6(3) . . . . ?
C11 C12 C40 C45 -56.9(3) . . . . ?
C13 C12 C40 C45 127.6(2) . . . . ?
C45 C40 C41 C42 1.9(3) . . . . ?
C12 C40 C41 C42 -175.97(18) . . . . ?
C40 C41 C42 C43 -1.9(3) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C41 C42 C43 C46 178.53(19) . . . . ?
C42 C43 C44 C45 1.6(3) . . . . ?
C46 C43 C44 C45 -176.81(19) . . . . ?
C43 C44 C45 C40 -1.6(3) . . . . ?
C41 C40 C45 C44 -0.2(3) . . . . ?
C12 C40 C45 C44 177.69(17) . . . . ?
C42 C43 C46 O7 174.2(2) . . . . ?
C44 C43 C46 O7 -7.5(3) . . . . ?
C42 C43 C46 O8 -5.7(3) . . . . ?
C44 C43 C46 O8 172.7(2) . . . . ?
C14 C13 C47 C48 -56.0(3) . . . . ?
C12 C13 C47 C48 125.6(2) . . . . ?
C14 C13 C47 C52 123.9(2) . . . . ?
C12 C13 C47 C52 -54.5(3) . . . . ?
C52 C47 C48 C49 4.3(3) . . . . ?
C13 C47 C48 C49 -175.9(2) . . . . ?
C47 C48 C49 C50 -3.0(4) . . . . ?
C48 C49 C50 C51 -1.2(4) . . . . ?
C48 C49 C50 C53 177.5(2) . . . . ?
C49 C50 C51 C52 3.9(4) . . . . ?
C53 C50 C51 C52 -174.8(2) . . . . ?
C50 C51 C52 C47 -2.6(3) . . . . ?
C48 C47 C52 C51 -1.5(3) . . . . ?
C13 C47 C52 C51 178.6(2) . . . . ?
C49 C50 C53 O9 -176.1(3) . . . . ?
C51 C50 C53 O9 2.6(4) . . . . ?
C49 C50 C53 O10 3.6(5) . . . . ?
C51 C50 C53 O10 -177.7(3) . . . . ?
C17 C18 C54 C59 53.2(3) . . . . ?
C1 C18 C54 C59 -130.8(2) . . . . ?
C17 C18 C54 C55 -123.9(2) . . . . ?
C1 C18 C54 C55 52.1(3) . . . . ?
C59 C54 C55 C56 2.9(3) . . . . ?
C18 C54 C55 C56 -180.0(2) . . . . ?
C54 C55 C56 C57 -1.2(4) . . . . ?
C55 C56 C57 C58 -0.7(5) . . . . ?
C55 C56 C57 C60 -180.0(3) . . . . ?
C56 C57 C58 C59 0.8(5) . . . . ?
C60 C57 C58 C59 -179.9(3) . . . . ?
C57 C58 C59 C54 1.0(4) . . . . ?
C55 C54 C59 C58 -2.9(4) . . . . ?
C18 C54 C59 C58 -180.0(2) . . . . ?
C56 C57 C60 O12 -16.0(6) . . . . ?
C58 C57 C60 O12 164.7(5) . . . . ?
C56 C57 C60 O11 161.1(4) . . . . ?
C58 C57 C60 O11 -18.2(6) . . . . ?
C73 C68 C69 C70 3.6(5) . . . . ?
C74 C68 C69 C70 -178.6(3) . . . . ?
C68 C69 C70 C71 -3.4(6) . . . . ?
C69 C70 C71 C72 2.2(6) . . . . ?
C70 C71 C72 C73 -1.6(6) . . . . ?
C71 C72 C73 C68 2.1(6) . . . . ?
C69 C68 C73 C72 -3.0(5) . . . . ?
C74 C68 C73 C72 179.4(3) . . . . ?
C75 O16 C74 O15 0.2(5) . . . . ?
C75 O16 C74 C68 179.9(3) . . . . ?
C69 C68 C74 O15 -19.2(5) . . . . ?
C73 C68 C74 O15 158.3(3) . . . . ?
C69 C68 C74 O16 161.0(3) . . . . ?
C73 C68 C74 O16 -21.4(4) . . . . ?
C77 N1 C78 O17 -176.8(6) . . . . ?
C76 N1 C78 O17 5.6(9) . . . . ?
C80 N2 C82 O18 -3.8(11) . . . . ?
C81 N2 C82 O18 178.3(7) . . . . ?
C84 N3 C85 O19 178.0(3) . . . . ?
C83 N3 C85 O19 2.1(4) . . . . ?
C88 N4 C86 O20B 176.6(6) . . . . ?
C87 N4 C86 O20B -10.8(10) . . . . ?
C88 N4 C86 O20 -14.0(9) . . . . ?
C87 N4 C86 O20 158.6(8) . . . . ?

#==============================================================================
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
O2 H2O O1 . . 2_455 2.624(2) 0.820 1.825 164.3 no
O4 H4O O9 . . 1_444 2.630(2) 0.820 1.814 173.6 no
O5 H5O O20B . . 1_654 2.582(9) 0.820 1.782 164.5 no
O8 H8O O19 . . 2_665 2.524(3) 0.820 1.713 170.0 no
O11 H11O O17 . . 2_566 2.569(5) 0.820 1.776 162.2 no

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




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 0.500 1.000 0.500 765 95 ' '
2 0.125 0.268 0.229 8 0 ' '
3 0.875 0.732 0.771 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT029_1_1D                
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.893 Note  
RESPONSE: This problem is provided by the following two aspects:
(1) Diffraction peaks became ambiguous in the wider angle region 
because the solvent molecules contained in the crystals are highly disordered 
to make contrast of electron density ambiguous. 
(2) Diffraction peaks was corrected by DENZO imageprocessing package with 
synchrotron radiation, because X-ray intensity generated by a common lab machine 
is not enough to obtain diffraction data. 
However, the experimental unit we used can enable rotation around the spindle axis only, 
which particularly affects a triclinic crystal such as P-1 crsytal.
;
# end Validation Reply Form

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
####################################################################### 
# 
# 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_1_2Dimp
_database_code_depnum_ccdc_archive 'CCDC 1424088'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_1_2Dimp             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.897 Note
RESPONSE: This problem is provided by the following two aspects: (1) Diffraction peaks became ambiguous in the wider angle region because the solvent molecules contained in the crystals are highly disordered to make contrast of electron density ambiguous. (2) Diffraction peaks was corrected by DENZO imageprocessing package with synchrotron radiation, because X-ray intensity generated by a common lab machine is not enough to obtain diffraction data. However, the experimental unit we used can enable rotation around the spindle axis only, which particularly affects a triclinic crystal such as P-1 crsytal.
;
_vrf_PLAT213_1_2Dimp             
;
PROBLEM: Atom O1              has ADP max/min Ratio .....        5.2 prolat
RESPONSE: The large value comes from static and/or dynamic disorder of the carboxy groups forming a highly distorted hydrogen bonded dimer, which is an unique structural nature of the present crystals. 
;

# Added during the CSD deposition process: Friday 16th of October 2015 01:10:30 AM
# end Validation Reply Form


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

_chemical_formula_sum            'C166 H126 N2 O36'
_chemical_formula_moiety         '2(C60 H36 O12), 5(C8 H8 O2), 2(C3 H7 N O)'
_chemical_formula_weight         2724.81
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.3014(3)
_cell_length_b                   20.3447(5)
_cell_length_c                   28.1624(6)
_cell_angle_alpha                101.571(2)
_cell_angle_beta                 99.3676(17)
_cell_angle_gamma                103.5540(8)
_cell_volume                     8144.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47599
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       colum
_exptl_crystal_colour            color
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      213
_diffrn_radiation_type           synchrotron
_diffrn_measurement.method       'ω scans'
_diffrn_measurement.details      
' 1.00 degrees, 1.7 sec, detector distance 55.00 mm'
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_reflns_number            47599
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_full        27.499
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.897
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             23547
_reflns_number_gt                15717
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.1161
_refine_ls_wR_factor_ref         0.3746
_refine_ls_wR_factor_gt          0.3509
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         23547
_refine_ls_number_parameters     1846
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] 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_diff_density_max         0.70
_refine_diff_density_min         -0.58
_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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0400(4) 0.8932(9) 1.0340(3) 0.432(12) Uani 1 1 d . . . . .
H1O H -0.0734 0.8927 1.0540 0.519 Uiso 1 1 calc R U . . .
O2 O 0.0587(3) 0.9107(2) 1.10080(18) 0.1093(13) Uani 1 1 d . . . . .
O3 O 0.3282(3) 1.3043(2) 1.08169(16) 0.1134(14) Uani 1 1 d . . . . .
O4 O 0.4697(3) 1.31347(19) 1.12149(15) 0.1106(13) Uani 1 1 d . . . . .
H4O H 0.4618 1.3485 1.1384 0.133 Uiso 1 1 calc R U . . .
O5 O 0.9351(9) 1.3547(6) 0.8805(5) 0.450(13) Uani 1 1 d . . . . .
H5O H 0.9686 1.3923 0.8800 0.540 Uiso 1 1 calc R U . . .
O6 O 0.8802(3) 1.3528(2) 0.8039(2) 0.1300(16) Uani 1 1 d . . . . .
O7 O 0.9887(3) 1.0281(2) 0.68494(14) 0.1086(13) Uani 1 1 d . . . . .
H7O H 1.0189 1.0295 0.6635 0.130 Uiso 1 1 calc R U . . .
O8 O 0.8766(2) 0.97171(19) 0.61878(13) 0.0886(10) Uani 1 1 d . . . . .
O9 O 0.5189(3) 0.48289(18) 0.63687(16) 0.1039(12) Uani 1 1 d . . . . .
H9O H 0.5235 0.4572 0.6115 0.125 Uiso 1 1 calc R U . . .
O10 O 0.3827(4) 0.4767(2) 0.58970(16) 0.1157(14) Uani 1 1 d . . . . .
O11 O 0.1075(4) 0.4194(3) 0.8180(4) 0.231(4) Uani 1 1 d . . . . .
O12 O -0.0019(4) 0.4681(2) 0.8014(2) 0.1377(18) Uani 1 1 d . . . . .
H12O H -0.0323 0.4338 0.8083 0.165 Uiso 1 1 calc R U . . .
O13 O 0.0596(3) 1.0940(2) 0.83814(14) 0.0978(11) Uani 1 1 d . . . . .
H13O H 0.0285 1.0936 0.8593 0.117 Uiso 1 1 calc R U . . .
O14 O 0.1365(2) 1.0439(2) 0.88771(15) 0.1001(11) Uani 1 1 d . . . . .
O15 O 0.0227(2) 0.70671(15) 0.65020(14) 0.0901(10) Uani 1 1 d . . . . .
H15O H -0.0081 0.6665 0.6468 0.108 Uiso 1 1 calc R U . . .
O16 O 0.1367(2) 0.66354(17) 0.67621(16) 0.0992(11) Uani 1 1 d . . . . .
O17 O 0.4964(3) 0.64148(19) 0.41963(17) 0.1178(15) Uani 1 1 d . . . . .
O18 O 0.6342(3) 0.65161(19) 0.46288(15) 0.1099(13) Uani 1 1 d . . . . .
H18O H 0.6220 0.6108 0.4473 0.132 Uiso 1 1 calc R U . . .
O19 O 0.8928(2) 0.97816(18) 0.37267(14) 0.0897(10) Uani 1 1 d . . . . .
O20 O 1.0053(3) 1.0388(2) 0.43786(14) 0.0983(11) Uani 1 1 d . . . . .
H20O H 1.0360 1.0384 0.4165 0.118 Uiso 1 1 calc R U . . .
O21 O 1.0271(3) 1.54226(17) 0.67631(15) 0.1012(12) Uani 1 1 d . . . . .
H21O H 1.0592 1.5792 0.6738 0.121 Uiso 1 1 calc R U . . .
O22 O 0.9141(2) 1.57965(16) 0.63889(14) 0.0916(10) Uani 1 1 d . . . . .
O23 O 0.6724(3) 1.57846(19) 0.86024(16) 0.1086(13) Uani 1 1 d . . . . .
H23O H 0.6666 1.6162 0.8741 0.130 Uiso 1 1 calc R U . . .
O24 O 0.5260(3) 1.56519(19) 0.82165(15) 0.1070(12) Uani 1 1 d . . . . .
O25 O 0.8092(4) 0.8365(2) 0.71028(19) 0.1250(14) Uani 1 1 d . . . . .
O26 O 0.6716(3) 0.8055(2) 0.72774(17) 0.1166(13) Uani 1 1 d . . . . .
O27 O 1.0840(4) 0.7852(2) 0.8443(2) 0.1263(15) Uani 1 1 d . . . . .
O28 O 1.0509(3) 0.8125(2) 0.77258(16) 0.1147(13) Uani 1 1 d . . . . .
O29 O 0.6745(4) 0.6187(3) 0.5979(2) 0.1501(18) Uani 1 1 d . . . . .
O30 O 0.7152(3) 0.5565(2) 0.53458(19) 0.1243(14) Uani 1 1 d . . . . .
O31 O 0.5614(4) 1.2184(3) 0.40405(19) 0.1373(16) Uani 1 1 d . . . . .
O32 O 0.5888(4) 1.3205(3) 0.4589(2) 0.1286(15) Uani 1 1 d . . . . .
O33 O 0.9658(5) 1.4552(3) 0.5613(2) 0.1418(18) Uani 1 1 d . . . . .
O34 O 0.6686(5) 0.6133(4) 0.3366(4) 0.204(3) Uani 1 1 d . . . . .
O35 O 1.0642(6) 0.8088(5) 0.3601(4) 0.203(3) Uani 1 1 d . . . . .
O36 O 0.9727(6) 0.7898(3) 0.2858(4) 0.183(3) Uani 1 1 d . . . . .
N1 N 0.8855(4) 1.4312(3) 0.4822(2) 0.1126(16) Uani 1 1 d . . . . .
N2 N 0.8166(5) 0.6079(3) 0.3517(3) 0.137(2) Uani 1 1 d . . . . .
C1 C 0.3203(3) 0.90653(19) 0.90711(16) 0.0688(11) Uani 1 1 d . . . . .
H1 H 0.2746 0.8647 0.9010 0.083 Uiso 1 1 calc R U . . .
C2 C 0.3199(3) 0.9621(2) 0.94462(17) 0.0695(11) Uani 1 1 d . . . . .
C3 C 0.3888(3) 1.02506(19) 0.95373(16) 0.0678(11) Uani 1 1 d . . . . .
C4 C 0.4544(3) 1.03010(19) 0.92481(16) 0.0683(11) Uani 1 1 d . . . . .
H4 H 0.5000 1.0720 0.9313 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4548(3) 0.97477(19) 0.88628(16) 0.0678(11) Uani 1 1 d . . . . .
C6 C 0.5201(3) 0.98199(18) 0.85421(16) 0.0665(11) Uani 1 1 d . . . . .
C7 C 0.5808(3) 1.04759(19) 0.85655(16) 0.0696(12) Uani 1 1 d . . . . .
H7 H 0.5798 1.0864 0.8801 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6409(3) 1.05652(19) 0.82582(16) 0.0662(11) Uani 1 1 d . . . . .
C9 C 0.6431(3) 0.9984(2) 0.78960(16) 0.0690(11) Uani 1 1 d . . . . .
C10 C 0.5829(3) 0.9344(2) 0.78643(16) 0.0703(12) Uani 1 1 d . . . . .
H10 H 0.5833 0.8961 0.7621 0.084 Uiso 1 1 calc R U . . .
C11 C 0.5218(3) 0.92419(19) 0.81748(15) 0.0651(11) Uani 1 1 d . . . . .
C12 C 0.4589(3) 0.85506(18) 0.81360(16) 0.0658(11) Uani 1 1 d . . . . .
C13 C 0.4654(3) 0.7947(2) 0.78179(16) 0.0708(12) Uani 1 1 d . . . . .
H13 H 0.5116 0.7989 0.7639 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4069(3) 0.7299(2) 0.77578(17) 0.0707(11) Uani 1 1 d . . . . .
C15 C 0.3371(3) 0.7234(2) 0.80290(16) 0.0694(11) Uani 1 1 d . . . . .
C16 C 0.3295(3) 0.78309(19) 0.83383(17) 0.0716(12) Uani 1 1 d . . . . .
H16 H 0.2815 0.7790 0.8505 0.086 Uiso 1 1 calc R U . . .
C17 C 0.3903(3) 0.84916(19) 0.84115(16) 0.0650(11) Uani 1 1 d . . . . .
C18 C 0.3865(3) 0.91036(18) 0.87783(16) 0.0655(11) Uani 1 1 d . . . . .
C19 C 0.2480(3) 0.9507(2) 0.97421(18) 0.0729(12) Uani 1 1 d . . . . .
C20 C 0.1570(3) 0.9181(3) 0.9502(2) 0.0927(16) Uani 1 1 d . . . . .
H20 H 0.1410 0.9051 0.9156 0.111 Uiso 1 1 calc R U . . .
C21 C 0.0899(4) 0.9047(4) 0.9770(2) 0.123(2) Uani 1 1 d . . . . .
H21 H 0.0292 0.8827 0.9603 0.148 Uiso 1 1 calc R U . . .
C22 C 0.1116(4) 0.9235(3) 1.0279(2) 0.1010(18) Uani 1 1 d . . . . .
C23 C 0.2034(3) 0.9553(2) 1.05323(19) 0.0808(13) Uani 1 1 d . . . . .
H23 H 0.2193 0.9666 1.0878 0.097 Uiso 1 1 calc R U . . .
C24 C 0.2704(3) 0.9699(2) 1.02583(18) 0.0735(12) Uani 1 1 d . . . . .
H24 H 0.3311 0.9928 1.0423 0.088 Uiso 1 1 calc R U . . .
C25 C 0.0409(5) 0.9038(5) 1.0561(3) 0.150(4) Uani 1 1 d . . . . .
C26 C 0.3894(3) 1.09030(19) 0.99006(16) 0.0678(12) Uani 1 1 d . . . . .
C27 C 0.3150(3) 1.1160(2) 0.98634(17) 0.0744(12) Uani 1 1 d . . . . .
H27 H 0.2621 1.0918 0.9620 0.089 Uiso 1 1 calc R U . . .
C28 C 0.3171(3) 1.1786(2) 1.01890(18) 0.0803(13) Uani 1 1 d . . . . .
H28 H 0.2655 1.1956 1.0163 0.096 Uiso 1 1 calc R U . . .
C29 C 0.3954(4) 1.2148(2) 1.05465(18) 0.0789(13) Uani 1 1 d . . . . .
C30 C 0.4711(4) 1.1892(2) 1.05892(18) 0.0790(13) Uani 1 1 d . . . . .
H30 H 0.5239 1.2135 1.0833 0.095 Uiso 1 1 calc R U . . .
C31 C 0.4686(3) 1.1269(2) 1.02689(17) 0.0737(12) Uani 1 1 d . . . . .
H31 H 0.5198 1.1095 1.0299 0.088 Uiso 1 1 calc R U . . .
C32 C 0.3970(4) 1.2813(2) 1.0878(2) 0.0858(14) Uani 1 1 d . . . . .
C33 C 0.7014(3) 1.1282(2) 0.82981(18) 0.0738(12) Uani 1 1 d . . . . .
C34 C 0.6998(3) 1.1566(2) 0.78917(19) 0.0807(13) Uani 1 1 d . . . . .
H34 H 0.6596 1.1315 0.7591 0.097 Uiso 1 1 calc R U . . .
C35 C 0.7569(4) 1.2214(2) 0.7923(2) 0.0864(14) Uani 1 1 d . . . . .
H35 H 0.7554 1.2394 0.7644 0.104 Uiso 1 1 calc R U . . .
C36 C 0.8157(4) 1.2593(3) 0.8361(3) 0.123(2) Uani 1 1 d . . . . .
C37 C 0.8167(6) 1.2315(3) 0.8778(3) 0.147(3) Uani 1 1 d . . . . .
H37 H 0.8567 1.2566 0.9079 0.176 Uiso 1 1 calc R U . . .
C38 C 0.7581(4) 1.1667(3) 0.8741(2) 0.1049(19) Uani 1 1 d . . . . .
H38 H 0.7575 1.1492 0.9021 0.126 Uiso 1 1 calc R U . . .
C39 C 0.8789(7) 1.3289(5) 0.8399(5) 0.198(5) Uani 1 1 d . . . . .
C40 C 0.7105(3) 1.0019(2) 0.75728(18) 0.0712(12) Uani 1 1 d . . . . .
C41 C 0.6808(3) 0.9763(2) 0.70538(18) 0.0747(12) Uani 1 1 d . . . . .
H41 H 0.6181 0.9595 0.6911 0.090 Uiso 1 1 calc R U . . .
C42 C 0.7435(3) 0.9761(2) 0.67556(18) 0.0789(13) Uani 1 1 d . . . . .
H42 H 0.7232 0.9583 0.6414 0.095 Uiso 1 1 calc R U . . .
C43 C 0.8375(3) 1.0024(2) 0.69665(19) 0.0771(13) Uani 1 1 d . . . . .
C44 C 0.8671(3) 1.0274(2) 0.74728(19) 0.0799(13) Uani 1 1 d . . . . .
H44 H 0.9298 1.0446 0.7613 0.096 Uiso 1 1 calc R U . . .
C45 C 0.8044(3) 1.0271(2) 0.77759(18) 0.0766(12) Uani 1 1 d . . . . .
H45 H 0.8254 1.0440 0.8118 0.092 Uiso 1 1 calc R U . . .
C46 C 0.9031(4) 0.9996(3) 0.6643(2) 0.0802(13) Uani 1 1 d . . . . .
C47 C 0.4180(3) 0.6706(2) 0.73897(17) 0.0733(12) Uani 1 1 d . . . . .
C48 C 0.3405(4) 0.6253(2) 0.70232(19) 0.0814(13) Uani 1 1 d . . . . .
H48 H 0.2819 0.6305 0.7028 0.098 Uiso 1 1 calc R U . . .
C49 C 0.3529(4) 0.5741(2) 0.6664(2) 0.0846(14) Uani 1 1 d . . . . .
H49 H 0.3025 0.5466 0.6414 0.102 Uiso 1 1 calc R U . . .
C50 C 0.4387(4) 0.5620(2) 0.66620(19) 0.0853(14) Uani 1 1 d . . . . .
C51 C 0.5142(4) 0.6050(2) 0.7021(2) 0.0891(15) Uani 1 1 d . . . . .
H51 H 0.5720 0.5979 0.7021 0.107 Uiso 1 1 calc R U . . .
C52 C 0.5043(4) 0.6584(2) 0.7382(2) 0.0835(14) Uani 1 1 d . . . . .
H52 H 0.5556 0.6867 0.7623 0.100 Uiso 1 1 calc R U . . .
C53 C 0.4461(5) 0.5031(3) 0.6279(2) 0.0943(16) Uani 1 1 d . . . . .
C54 C 0.2719(3) 0.6555(2) 0.80142(18) 0.0763(13) Uani 1 1 d . . . . .
C55 C 0.1776(3) 0.6483(2) 0.7941(2) 0.0834(14) Uani 1 1 d . . . . .
H55 H 0.1557 0.6857 0.7886 0.100 Uiso 1 1 calc R U . . .
C56 C 0.1162(4) 0.5877(2) 0.7947(2) 0.0895(15) Uani 1 1 d . . . . .
H56 H 0.0533 0.5835 0.7885 0.107 Uiso 1 1 calc R U . . .
C57 C 0.1488(4) 0.5322(2) 0.8048(2) 0.0937(16) Uani 1 1 d . . . . .
C58 C 0.2406(4) 0.5383(2) 0.8117(2) 0.0974(17) Uani 1 1 d . . . . .
H58 H 0.2622 0.5010 0.8179 0.117 Uiso 1 1 calc R U . . .
C59 C 0.3031(4) 0.5994(2) 0.8098(2) 0.0914(15) Uani 1 1 d . . . . .
H59 H 0.3656 0.6023 0.8142 0.110 Uiso 1 1 calc R U . . .
C60 C 0.0831(6) 0.4683(3) 0.8087(3) 0.113(2) Uani 1 1 d . . . . .
C61 C 0.4214(3) 1.10322(19) 0.70577(16) 0.0679(11) Uani 1 1 d . . . . .
H61 H 0.4206 1.1463 0.7243 0.081 Uiso 1 1 calc R U . . .
C62 C 0.3619(3) 1.04359(19) 0.71104(16) 0.0653(11) Uani 1 1 d . . . . .
C63 C 0.3636(3) 0.97840(19) 0.68350(16) 0.0663(11) Uani 1 1 d . . . . .
C64 C 0.4241(3) 0.97579(19) 0.65297(16) 0.0676(11) Uani 1 1 d . . . . .
H64 H 0.4256 0.9322 0.6357 0.081 Uiso 1 1 calc R U . . .
C65 C 0.4847(3) 1.03557(18) 0.64604(16) 0.0636(11) Uani 1 1 d . . . . .
C66 C 0.5457(3) 1.03169(18) 0.61235(15) 0.0622(10) Uani 1 1 d . . . . .
C67 C 0.5428(3) 0.96799(18) 0.58073(16) 0.0645(11) Uani 1 1 d . . . . .
H67 H 0.4983 0.9282 0.5810 0.077 Uiso 1 1 calc R U . . .
C68 C 0.6023(3) 0.96109(19) 0.54919(16) 0.0638(10) Uani 1 1 d . . . . .
C69 C 0.6692(3) 1.02220(19) 0.54751(16) 0.0646(11) Uani 1 1 d . . . . .
C70 C 0.6718(3) 1.08487(18) 0.57826(16) 0.0674(11) Uani 1 1 d . . . . .
H70 H 0.7153 1.1247 0.5772 0.081 Uiso 1 1 calc R U . . .
C71 C 0.6129(3) 1.09224(18) 0.61106(16) 0.0647(11) Uani 1 1 d . . . . .
C72 C 0.6140(3) 1.16030(18) 0.64217(16) 0.0650(11) Uani 1 1 d . . . . .
C73 C 0.6799(3) 1.22246(19) 0.64251(16) 0.0700(12) Uani 1 1 d . . . . .
H73 H 0.7254 1.2194 0.6246 0.084 Uiso 1 1 calc R U . . .
C74 C 0.6787(3) 1.28742(19) 0.66846(16) 0.0674(11) Uani 1 1 d . . . . .
C75 C 0.6106(3) 1.29241(19) 0.69596(16) 0.0681(11) Uani 1 1 d . . . . .
C76 C 0.5466(3) 1.23074(18) 0.69563(16) 0.0689(11) Uani 1 1 d . . . . .
H76 H 0.5013 1.2339 0.7136 0.083 Uiso 1 1 calc R U . . .
C77 C 0.5468(3) 1.16474(18) 0.66986(15) 0.0637(11) Uani 1 1 d . . . . .
C78 C 0.4824(3) 1.10169(18) 0.67389(15) 0.0637(11) Uani 1 1 d . . . . .
C79 C 0.3013(3) 1.05068(19) 0.74711(16) 0.0661(11) Uani 1 1 d . . . . .
C80 C 0.3116(3) 1.0225(2) 0.78849(18) 0.0740(12) Uani 1 1 d . . . . .
H80 H 0.3558 0.9985 0.7932 0.089 Uiso 1 1 calc R U . . .
C81 C 0.2565(3) 1.0303(2) 0.82244(18) 0.0767(13) Uani 1 1 d . . . . .
H81 H 0.2651 1.0123 0.8502 0.092 Uiso 1 1 calc R U . . .
C82 C 0.1891(3) 1.0643(2) 0.81575(17) 0.0723(12) Uani 1 1 d . . . . .
C83 C 0.1788(4) 1.0921(3) 0.77489(19) 0.0826(13) Uani 1 1 d . . . . .
H83 H 0.1330 1.1144 0.7695 0.099 Uiso 1 1 calc R U . . .
C84 C 0.2367(4) 1.0867(3) 0.74180(18) 0.0806(13) Uani 1 1 d . . . . .
H84 H 0.2314 1.1080 0.7156 0.097 Uiso 1 1 calc R U . . .
C85 C 0.1275(4) 1.0668(3) 0.8500(2) 0.0805(13) Uani 1 1 d . . . . .
C86 C 0.2979(3) 0.91153(19) 0.68321(16) 0.0654(11) Uani 1 1 d . . . . .
C87 C 0.3276(3) 0.8544(2) 0.69074(18) 0.0742(12) Uani 1 1 d . . . . .
H87 H 0.3905 0.8593 0.6995 0.089 Uiso 1 1 calc R U . . .
C88 C 0.2672(3) 0.7911(2) 0.68572(19) 0.0797(13) Uani 1 1 d . . . . .
H88 H 0.2894 0.7539 0.6913 0.096 Uiso 1 1 calc R U . . .
C89 C 0.1725(3) 0.7816(2) 0.67235(17) 0.0721(12) Uani 1 1 d . . . . .
C90 C 0.1416(3) 0.8383(2) 0.66543(18) 0.0750(12) Uani 1 1 d . . . . .
H90 H 0.0785 0.8330 0.6571 0.090 Uiso 1 1 calc R U . . .
C91 C 0.2023(3) 0.9028(2) 0.67058(17) 0.0727(12) Uani 1 1 d . . . . .
H91 H 0.1800 0.9402 0.6657 0.087 Uiso 1 1 calc R U . . .
C92 C 0.1090(4) 0.7120(2) 0.66673(19) 0.0787(13) Uani 1 1 d . . . . .
C93 C 0.5971(3) 0.88991(19) 0.52092(16) 0.0655(11) Uani 1 1 d . . . . .
C94 C 0.6708(3) 0.8615(2) 0.52931(17) 0.0728(12) Uani 1 1 d . . . . .
H94 H 0.7263 0.8888 0.5505 0.087 Uiso 1 1 calc R U . . .
C95 C 0.6614(3) 0.7919(2) 0.50586(18) 0.0776(12) Uani 1 1 d . . . . .
H95 H 0.7109 0.7731 0.5116 0.093 Uiso 1 1 calc R U . . .
C96 C 0.5792(3) 0.7506(2) 0.47417(18) 0.0772(13) Uani 1 1 d . . . . .
C97 C 0.5072(3) 0.7800(2) 0.46460(18) 0.0783(13) Uani 1 1 d . . . . .
H97 H 0.4530 0.7532 0.4421 0.094 Uiso 1 1 calc R U . . .
C98 C 0.5145(3) 0.8478(2) 0.48762(17) 0.0734(12) Uani 1 1 d . . . . .
H98 H 0.4648 0.8661 0.4813 0.088 Uiso 1 1 calc R U . . .
C99 C 0.5677(4) 0.6768(2) 0.4497(2) 0.0847(14) Uani 1 1 d . . . . .
C100 C 0.7332(3) 1.01937(19) 0.51370(17) 0.0679(11) Uani 1 1 d . . . . .
C101 C 0.8272(3) 1.0496(2) 0.53183(18) 0.0719(12) Uani 1 1 d . . . . .
H101 H 0.8496 1.0726 0.5652 0.086 Uiso 1 1 calc R U . . .
C102 C 0.8872(3) 1.0458(2) 0.50088(19) 0.0774(13) Uani 1 1 d . . . . .
H102 H 0.9502 1.0645 0.5139 0.093 Uiso 1 1 calc R U . . .
C103 C 0.8551(3) 1.0142(2) 0.44974(18) 0.0718(12) Uani 1 1 d . . . . .
C104 C 0.7609(3) 0.9849(2) 0.43163(18) 0.0759(12) Uani 1 1 d . . . . .
H104 H 0.7381 0.9627 0.3981 0.091 Uiso 1 1 calc R U . . .
C105 C 0.7013(3) 0.9884(2) 0.46298(17) 0.0717(12) Uani 1 1 d . . . . .
H105 H 0.6383 0.9697 0.4501 0.086 Uiso 1 1 calc R U . . .
C106 C 0.9204(3) 1.0090(2) 0.4173(2) 0.0758(13) Uani 1 1 d . . . . .
C107 C 0.7475(3) 1.35113(19) 0.66554(17) 0.0700(12) Uani 1 1 d . . . . .
C108 C 0.8408(3) 1.3598(2) 0.6796(2) 0.0837(14) Uani 1 1 d . . . . .
H108 H 0.8615 1.3250 0.6908 0.100 Uiso 1 1 calc R U . . .
C109 C 0.9047(4) 1.4198(2) 0.6775(2) 0.0834(14) Uani 1 1 d . . . . .
H109 H 0.9674 1.4249 0.6876 0.100 Uiso 1 1 calc R U . . .
C110 C 0.8750(3) 1.4716(2) 0.66036(18) 0.0742(12) Uani 1 1 d . . . . .
C111 C 0.7811(4) 1.4622(2) 0.6454(2) 0.0879(15) Uani 1 1 d . . . . .
H111 H 0.7602 1.4962 0.6331 0.105 Uiso 1 1 calc R U . . .
C112 C 0.7187(3) 1.4037(2) 0.64831(19) 0.0809(13) Uani 1 1 d . . . . .
H112 H 0.6560 1.3990 0.6386 0.097 Uiso 1 1 calc R U . . .
C113 C 0.9405(4) 1.5359(2) 0.6577(2) 0.0794(13) Uani 1 1 d . . . . .
C114 C 0.6071(3) 1.35878(19) 0.72807(17) 0.0705(12) Uani 1 1 d . . . . .
C115 C 0.6826(3) 1.3971(2) 0.76702(18) 0.0766(12) Uani 1 1 d . . . . .
H115 H 0.7357 1.3822 0.7713 0.092 Uiso 1 1 calc R U . . .
C116 C 0.6785(3) 1.4559(2) 0.79870(19) 0.0782(13) Uani 1 1 d . . . . .
H116 H 0.7283 1.4800 0.8250 0.094 Uiso 1 1 calc R U . . .
C117 C 0.6016(4) 1.4802(2) 0.79224(19) 0.0809(14) Uani 1 1 d . . . . .
C118 C 0.5266(4) 1.4442(2) 0.75331(19) 0.0852(14) Uani 1 1 d . . . . .
H118 H 0.4745 1.4603 0.7488 0.102 Uiso 1 1 calc R U . . .
C119 C 0.5304(4) 1.3835(2) 0.72109(19) 0.0811(13) Uani 1 1 d . . . . .
H119 H 0.4807 1.3595 0.6947 0.097 Uiso 1 1 calc R U . . .
C120 C 0.5990(4) 1.5447(2) 0.8265(2) 0.0903(15) Uani 1 1 d . . . . .
C121 C 0.9497(4) 0.7155(3) 0.7853(3) 0.1029(17) Uani 1 1 d . . . . .
C122 C 0.8909(5) 0.7060(3) 0.7393(3) 0.1089(19) Uani 1 1 d . . . . .
H122 H 0.9050 0.7374 0.7200 0.131 Uiso 1 1 calc R U . . .
C123 C 0.8134(5) 0.6514(4) 0.7225(3) 0.123(2) Uani 1 1 d . . . . .
H123 H 0.7741 0.6471 0.6924 0.148 Uiso 1 1 calc R U . . .
C124 C 0.7923(6) 0.6024(4) 0.7495(4) 0.133(3) Uani 1 1 d . . . . .
H124 H 0.7382 0.5661 0.7385 0.160 Uiso 1 1 calc R U . . .
C125 C 0.8498(8) 0.6081(6) 0.7908(5) 0.193(5) Uani 1 1 d . . . . .
H125 H 0.8389 0.5721 0.8067 0.232 Uiso 1 1 calc R U . . .
C126 C 0.9289(6) 0.6670(4) 0.8130(4) 0.152(3) Uani 1 1 d . . . . .
H126 H 0.9645 0.6723 0.8443 0.183 Uiso 1 1 calc R U . . .
C127 C 1.0348(5) 0.7740(3) 0.8049(3) 0.1033(18) Uani 1 1 d . . . . .
C128 C 1.1302(5) 0.8725(3) 0.7912(3) 0.130(2) Uani 1 1 d . . . . .
H12A H 1.1256 0.8989 0.8226 0.156 Uiso 1 1 calc R U . . .
H12B H 1.1326 0.9012 0.7680 0.156 Uiso 1 1 calc R U . . .
H12C H 1.1852 0.8573 0.7955 0.156 Uiso 1 1 calc R U . . .
C129 C 0.7971(4) 0.8550(3) 0.7944(3) 0.0996(17) Uani 1 1 d . . . . .
C130 C 0.8918(5) 0.8900(3) 0.8142(3) 0.117(2) Uani 1 1 d . . . . .
H130 H 0.9312 0.8980 0.7928 0.140 Uiso 1 1 calc R U . . .
C131 C 0.9250(5) 0.9118(4) 0.8638(3) 0.121(2) Uani 1 1 d . . . . .
H131 H 0.9873 0.9345 0.8763 0.145 Uiso 1 1 calc R U . . .
C132 C 0.8676(6) 0.9007(4) 0.8957(3) 0.133(2) Uani 1 1 d . . . . .
H132 H 0.8918 0.9157 0.9298 0.159 Uiso 1 1 calc R U . . .
C133 C 0.7766(6) 0.8685(5) 0.8788(3) 0.135(3) Uani 1 1 d . . . . .
H133 H 0.7383 0.8619 0.9009 0.162 Uiso 1 1 calc R U . . .
C134 C 0.7410(5) 0.8454(3) 0.8276(3) 0.118(2) Uani 1 1 d . . . . .
H134 H 0.6785 0.8231 0.8157 0.141 Uiso 1 1 calc R U . . .
C135 C 0.7627(5) 0.8328(3) 0.7403(3) 0.1062(18) Uani 1 1 d . . . . .
C136 C 0.6306(6) 0.7836(4) 0.6756(3) 0.136(3) Uani 1 1 d . . . . .
H13A H 0.6519 0.8205 0.6602 0.163 Uiso 1 1 calc R U . . .
H13B H 0.5647 0.7726 0.6709 0.163 Uiso 1 1 calc R U . . .
H13C H 0.6477 0.7430 0.6609 0.163 Uiso 1 1 calc R U . . .
C137 C 0.7986(5) 0.6751(3) 0.5663(3) 0.112(2) Uani 1 1 d . . . . .
C138 C 0.8163(6) 0.7389(4) 0.6000(3) 0.125(2) Uani 1 1 d . . . . .
H138 H 0.7822 0.7431 0.6244 0.150 Uiso 1 1 calc R U . . .
C139 C 0.8824(7) 0.7954(4) 0.5983(4) 0.142(3) Uani 1 1 d . . . . .
H139 H 0.8965 0.8370 0.6226 0.170 Uiso 1 1 calc R U . . .
C140 C 0.9275(7) 0.7901(4) 0.5607(4) 0.143(3) Uani 1 1 d . . . . .
H140 H 0.9683 0.8299 0.5574 0.171 Uiso 1 1 calc R U . . .
C141 C 0.9149(6) 0.7301(4) 0.5286(3) 0.144(3) Uani 1 1 d . . . . .
H141 H 0.9509 0.7274 0.5050 0.173 Uiso 1 1 calc R U . . .
C142 C 0.8479(5) 0.6703(3) 0.5295(3) 0.115(2) Uani 1 1 d . . . . .
H142 H 0.8370 0.6285 0.5058 0.138 Uiso 1 1 calc R U . . .
C143 C 0.7258(5) 0.6164(4) 0.5685(3) 0.1112(19) Uani 1 1 d . . . . .
C144 C 0.6393(5) 0.4966(4) 0.5313(3) 0.137(3) Uani 1 1 d . . . . .
H14A H 0.6488 0.4805 0.5611 0.165 Uiso 1 1 calc R U . . .
H14B H 0.6362 0.4599 0.5032 0.165 Uiso 1 1 calc R U . . .
H14C H 0.5826 0.5096 0.5275 0.165 Uiso 1 1 calc R U . . .
C145 C 0.9036(8) 0.8016(4) 0.3538(4) 0.126(2) Uani 1 1 d . . . . .
C146 C 0.9113(9) 0.8203(4) 0.4052(4) 0.158(3) Uani 1 1 d . . . . .
H146 H 0.9689 0.8319 0.4265 0.189 Uiso 1 1 calc R U . . .
C147 C 0.8365(14) 0.8216(5) 0.4243(5) 0.191(5) Uani 1 1 d . . . . .
H147 H 0.8432 0.8343 0.4586 0.229 Uiso 1 1 calc R U . . .
C148 C 0.7481(12) 0.8041(6) 0.3930(7) 0.186(5) Uani 1 1 d . . . . .
H148 H 0.6950 0.8023 0.4053 0.224 Uiso 1 1 calc R U . . .
C149 C 0.7466(9) 0.7909(5) 0.3470(6) 0.186(5) Uani 1 1 d . . . . .
H149 H 0.6897 0.7831 0.3259 0.223 Uiso 1 1 calc R U . . .
C150 C 0.8217(9) 0.7865(5) 0.3239(4) 0.156(3) Uani 1 1 d . . . . .
H150 H 0.8136 0.7736 0.2895 0.187 Uiso 1 1 calc R U . . .
C151 C 0.9858(12) 0.8003(4) 0.3371(4) 0.162(4) Uani 1 1 d . . . . .
C152 C 1.0573(10) 0.7944(6) 0.2687(6) 0.240(7) Uani 1 1 d . . . . .
H15A H 1.1059 0.7966 0.2957 0.288 Uiso 1 1 calc R U . . .
H15B H 1.0726 0.8357 0.2567 0.288 Uiso 1 1 calc R U . . .
H15C H 1.0496 0.7540 0.2424 0.288 Uiso 1 1 calc R U . . .
C153 C 0.8175(6) 1.4452(6) 0.4470(4) 0.185(4) Uani 1 1 d . . . . .
H15D H 0.7844 1.4730 0.4644 0.222 Uiso 1 1 calc R U . . .
H15E H 0.7753 1.4019 0.4273 0.222 Uiso 1 1 calc R U . . .
H15F H 0.8473 1.4700 0.4258 0.222 Uiso 1 1 calc R U . . .
C154 C 0.9272(7) 1.3801(4) 0.4642(3) 0.150(3) Uani 1 1 d . . . . .
H15G H 0.9646 1.3960 0.4423 0.181 Uiso 1 1 calc R U . . .
H15H H 0.8805 1.3379 0.4465 0.181 Uiso 1 1 calc R U . . .
H15I H 0.9650 1.3712 0.4916 0.181 Uiso 1 1 calc R U . . .
C155 C 0.9075(6) 1.4635(4) 0.5299(4) 0.126(2) Uani 1 1 d . . . . .
H155 H 0.8756 1.4955 0.5404 0.151 Uiso 1 1 calc R U . . .
C156 C 0.9032(7) 0.6288(7) 0.3858(5) 0.198(5) Uani 1 1 d . . . . .
H15J H 0.9462 0.6623 0.3752 0.238 Uiso 1 1 calc R U . . .
H15K H 0.9258 0.5889 0.3870 0.238 Uiso 1 1 calc R U . . .
H15L H 0.8962 0.6496 0.4182 0.238 Uiso 1 1 calc R U . . .
C157 C 0.8155(9) 0.5691(7) 0.3048(5) 0.222(6) Uani 1 1 d . . . . .
H15M H 0.7529 0.5481 0.2868 0.266 Uiso 1 1 calc R U . . .
H15N H 0.8455 0.5332 0.3082 0.266 Uiso 1 1 calc R U . . .
H15P H 0.8474 0.5992 0.2872 0.266 Uiso 1 1 calc R U . . .
C158 C 0.7454(7) 0.6271(4) 0.3650(4) 0.144(3) Uani 1 1 d . . . . .
H158 H 0.7533 0.6524 0.3975 0.173 Uiso 1 1 calc R U . . .
C159 C 0.6900(4) 1.2536(3) 0.4707(2) 0.0985(17) Uani 1 1 d . . . . .
C160 C 0.7336(5) 1.2971(3) 0.5175(2) 0.1060(19) Uani 1 1 d . . . . .
H160 H 0.7103 1.3333 0.5307 0.127 Uiso 1 1 calc R U . . .
C161 C 0.8107(5) 1.2870(4) 0.5442(3) 0.116(2) Uani 1 1 d . . . . .
H161 H 0.8397 1.3166 0.5754 0.139 Uiso 1 1 calc R U . . .
C162 C 0.8448(5) 1.2336(4) 0.5250(3) 0.1128(19) Uani 1 1 d . . . . .
H162 H 0.8964 1.2261 0.5432 0.135 Uiso 1 1 calc R U . . .
C163 C 0.8019(6) 1.1908(3) 0.4783(3) 0.121(2) Uani 1 1 d . . . . .
H163 H 0.8257 1.1550 0.4650 0.146 Uiso 1 1 calc R U . . .
C164 C 0.7268(5) 1.2001(3) 0.4522(2) 0.1054(19) Uani 1 1 d . . . . .
H164 H 0.6987 1.1702 0.4210 0.126 Uiso 1 1 calc R U . . .
C165 C 0.6091(5) 1.2610(3) 0.4406(3) 0.109(2) Uani 1 1 d . . . . .
C166 C 0.5064(6) 1.3321(4) 0.4331(3) 0.140(3) Uani 1 1 d . . . . .
H16A H 0.4572 1.2896 0.4239 0.168 Uiso 1 1 calc R U . . .
H16B H 0.5177 1.3467 0.4037 0.168 Uiso 1 1 calc R U . . .
H16C H 0.4893 1.3678 0.4545 0.168 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       DENZO
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

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

_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 C25 1.240(9) . ?
O1 H1O 0.8200 . ?
O2 C25 1.216(7) . ?
O3 C32 1.249(7) . ?
O4 C32 1.278(6) . ?
O4 H4O 0.8200 . ?
O5 C39 1.246(12) . ?
O5 H5O 0.8200 . ?
O6 C39 1.209(11) . ?
O7 C46 1.284(6) . ?
O7 H7O 0.8200 . ?
O8 C46 1.249(6) . ?
O9 C53 1.279(7) . ?
O9 H9O 0.8200 . ?
O10 C53 1.253(7) . ?
O11 C60 1.201(9) . ?
O12 C60 1.283(9) . ?
O12 H12O 0.8200 . ?
O13 C85 1.314(6) . ?
O13 H13O 0.8200 . ?
O14 C85 1.244(6) . ?
O15 C92 1.298(6) . ?
O15 H15O 0.8200 . ?
O16 C92 1.220(6) . ?
O17 C99 1.230(6) . ?
O18 C99 1.279(6) . ?
O18 H18O 0.8200 . ?
O19 C106 1.241(6) . ?
O20 C106 1.280(6) . ?
O20 H20O 0.8200 . ?
O21 C113 1.309(6) . ?
O21 H21O 0.8200 . ?
O22 C113 1.234(6) . ?
O23 C120 1.289(7) . ?
O23 H23O 0.8200 . ?
O24 C120 1.278(7) . ?
O25 C135 1.194(7) . ?
O26 C135 1.332(8) . ?
O26 C136 1.433(8) . ?
O27 C127 1.183(8) . ?
O28 C127 1.331(8) . ?
O28 C128 1.442(7) . ?
O29 C143 1.232(8) . ?
O30 C143 1.347(8) . ?
O30 C144 1.449(8) . ?
O31 C165 1.202(7) . ?
O32 C165 1.345(8) . ?
O32 C166 1.443(9) . ?
O33 C155 1.218(9) . ?
O34 C158 1.245(10) . ?
O35 C151 1.222(14) . ?
O36 C151 1.391(12) . ?
O36 C152 1.441(11) . ?
N1 C155 1.321(9) . ?
N1 C154 1.396(9) . ?
N1 C153 1.435(11) . ?
N2 C158 1.324(11) . ?
N2 C157 1.391(12) . ?
N2 C156 1.419(11) . ?
C1 C2 1.386(6) . ?
C1 C18 1.405(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.402(5) . ?
C2 C19 1.488(6) . ?
C3 C4 1.391(6) . ?
C3 C26 1.502(5) . ?
C4 C5 1.400(6) . ?
C4 H4 0.9300 . ?
C5 C18 1.420(5) . ?
C5 C6 1.454(6) . ?
C6 C11 1.410(5) . ?
C6 C7 1.419(5) . ?
C7 C8 1.368(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(6) . ?
C8 C33 1.505(5) . ?
C9 C10 1.385(5) . ?
C9 C40 1.481(6) . ?
C10 C11 1.389(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.478(5) . ?
C12 C13 1.401(6) . ?
C12 C17 1.401(6) . ?
C13 C14 1.370(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(6) . ?
C14 C47 1.488(6) . ?
C15 C16 1.387(6) . ?
C15 C54 1.491(5) . ?
C16 C17 1.398(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.469(5) . ?
C19 C20 1.385(7) . ?
C19 C24 1.390(7) . ?
C20 C21 1.379(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(8) . ?
C22 C25 1.471(8) . ?
C23 C24 1.394(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.357(7) . ?
C26 C31 1.399(7) . ?
C27 C28 1.403(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(7) . ?
C29 C32 1.475(6) . ?
C30 C31 1.388(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C33 C38 1.363(7) . ?
C33 C34 1.381(7) . ?
C34 C35 1.377(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.362(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.401(10) . ?
C36 C39 1.489(8) . ?
C37 C38 1.384(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C40 C45 1.387(7) . ?
C40 C41 1.408(7) . ?
C41 C42 1.374(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.393(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.374(7) . ?
C43 C46 1.466(6) . ?
C44 C45 1.383(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C47 C52 1.401(7) . ?
C47 C48 1.424(7) . ?
C48 C49 1.370(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.391(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.383(7) . ?
C50 C53 1.484(7) . ?
C51 C52 1.386(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C54 C59 1.384(7) . ?
C54 C55 1.393(7) . ?
C55 C56 1.370(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.397(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.359(8) . ?
C57 C60 1.480(7) . ?
C58 C59 1.397(6) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C61 C62 1.386(5) . ?
C61 C78 1.398(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.404(6) . ?
C62 C79 1.491(6) . ?
C63 C64 1.364(6) . ?
C63 C86 1.488(5) . ?
C64 C65 1.415(5) . ?
C64 H64 0.9300 . ?
C65 C78 1.426(5) . ?
C65 C66 1.439(6) . ?
C66 C67 1.404(5) . ?
C66 C71 1.418(5) . ?
C67 C68 1.383(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.428(5) . ?
C68 C93 1.484(5) . ?
C69 C70 1.378(5) . ?
C69 C100 1.475(6) . ?
C70 C71 1.403(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.477(5) . ?
C72 C77 1.396(6) . ?
C72 C73 1.418(5) . ?
C73 C74 1.381(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.407(6) . ?
C74 C107 1.492(5) . ?
C75 C76 1.396(5) . ?
C75 C114 1.484(6) . ?
C76 C77 1.393(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.460(5) . ?
C79 C84 1.369(7) . ?
C79 C80 1.400(7) . ?
C80 C81 1.384(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.379(7) . ?
C81 H81 0.9300 . ?
C82 C83 1.383(7) . ?
C82 C85 1.456(7) . ?
C83 C84 1.392(7) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C86 C87 1.386(6) . ?
C86 C91 1.407(6) . ?
C87 C88 1.362(6) . ?
C87 H87 0.9300 . ?
C88 C89 1.393(7) . ?
C88 H88 0.9300 . ?
C89 C90 1.381(7) . ?
C89 C92 1.481(6) . ?
C90 C91 1.383(5) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C93 C94 1.391(6) . ?
C93 C98 1.413(6) . ?
C94 C95 1.401(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.387(7) . ?
C95 H95 0.9300 . ?
C96 C97 1.385(7) . ?
C96 C99 1.477(6) . ?
C97 C98 1.372(6) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C100 C101 1.389(6) . ?
C100 C105 1.394(6) . ?
C101 C102 1.370(6) . ?
C101 H101 0.9300 . ?
C102 C103 1.407(7) . ?
C102 H102 0.9300 . ?
C103 C104 1.388(7) . ?
C103 C106 1.466(6) . ?
C104 C105 1.373(6) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C107 C108 1.376(7) . ?
C107 C112 1.390(7) . ?
C108 C109 1.391(6) . ?
C108 H108 0.9300 . ?
C109 C110 1.382(7) . ?
C109 H109 0.9300 . ?
C110 C111 1.385(7) . ?
C110 C113 1.473(6) . ?
C111 C112 1.367(6) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C114 C119 1.383(7) . ?
C114 C115 1.402(7) . ?
C115 C116 1.364(6) . ?
C115 H115 0.9300 . ?
C116 C117 1.379(7) . ?
C116 H116 0.9300 . ?
C117 C118 1.389(7) . ?
C117 C120 1.478(6) . ?
C118 C119 1.397(6) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C121 C126 1.388(10) . ?
C121 C122 1.401(9) . ?
C121 C127 1.480(9) . ?
C122 C123 1.361(8) . ?
C122 H122 0.9300 . ?
C123 C124 1.382(11) . ?
C123 H123 0.9300 . ?
C124 C125 1.306(12) . ?
C124 H124 0.9300 . ?
C125 C126 1.437(12) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C128 H12A 0.9600 . ?
C128 H12B 0.9600 . ?
C128 H12C 0.9600 . ?
C129 C134 1.381(9) . ?
C129 C130 1.418(9) . ?
C129 C135 1.467(10) . ?
C130 C131 1.349(10) . ?
C130 H130 0.9300 . ?
C131 C132 1.371(10) . ?
C131 H131 0.9300 . ?
C132 C133 1.352(10) . ?
C132 H132 0.9300 . ?
C133 C134 1.396(10) . ?
C133 H133 0.9300 . ?
C134 H134 0.9300 . ?
C136 H13A 0.9600 . ?
C136 H13B 0.9600 . ?
C136 H13C 0.9600 . ?
C137 C142 1.381(10) . ?
C137 C138 1.384(9) . ?
C137 C143 1.448(10) . ?
C138 C139 1.356(11) . ?
C138 H138 0.9300 . ?
C139 C140 1.356(13) . ?
C139 H139 0.9300 . ?
C140 C141 1.317(11) . ?
C140 H140 0.9300 . ?
C141 C142 1.403(10) . ?
C141 H141 0.9300 . ?
C142 H142 0.9300 . ?
C144 H14A 0.9600 . ?
C144 H14B 0.9600 . ?
C144 H14C 0.9600 . ?
C145 C150 1.323(12) . ?
C145 C146 1.399(13) . ?
C145 C151 1.417(15) . ?
C146 C147 1.344(16) . ?
C146 H146 0.9300 . ?
C147 C148 1.413(17) . ?
C147 H147 0.9300 . ?
C148 C149 1.264(16) . ?
C148 H148 0.9300 . ?
C149 C150 1.423(15) . ?
C149 H149 0.9300 . ?
C150 H150 0.9300 . ?
C152 H15A 0.9600 . ?
C152 H15B 0.9600 . ?
C152 H15C 0.9600 . ?
C153 H15D 0.9600 . ?
C153 H15E 0.9600 . ?
C153 H15F 0.9600 . ?
C154 H15G 0.9600 . ?
C154 H15H 0.9600 . ?
C154 H15I 0.9600 . ?
C155 H155 0.9300 . ?
C156 H15J 0.9600 . ?
C156 H15K 0.9600 . ?
C156 H15L 0.9600 . ?
C157 H15M 0.9600 . ?
C157 H15N 0.9600 . ?
C157 H15P 0.9600 . ?
C158 H158 0.9300 . ?
C159 C164 1.389(9) . ?
C159 C160 1.391(9) . ?
C159 C165 1.437(9) . ?
C160 C161 1.374(9) . ?
C160 H160 0.9300 . ?
C161 C162 1.367(10) . ?
C161 H161 0.9300 . ?
C162 C163 1.382(10) . ?
C162 H162 0.9300 . ?
C163 C164 1.333(9) . ?
C163 H163 0.9300 . ?
C164 H164 0.9300 . ?
C166 H16A 0.9600 . ?
C166 H16B 0.9600 . ?
C166 H16C 0.9600 . ?

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
C25 O1 H1O 109.5 . . ?
C32 O4 H4O 109.5 . . ?
C39 O5 H5O 109.5 . . ?
C46 O7 H7O 109.5 . . ?
C53 O9 H9O 109.5 . . ?
C60 O12 H12O 109.5 . . ?
C85 O13 H13O 109.5 . . ?
C92 O15 H15O 109.5 . . ?
C99 O18 H18O 109.5 . . ?
C106 O20 H20O 109.5 . . ?
C113 O21 H21O 109.5 . . ?
C120 O23 H23O 109.5 . . ?
C135 O26 C136 116.5(5) . . ?
C127 O28 C128 114.0(5) . . ?
C143 O30 C144 118.9(6) . . ?
C165 O32 C166 117.7(6) . . ?
C151 O36 C152 112.9(12) . . ?
C155 N1 C154 120.2(8) . . ?
C155 N1 C153 122.6(9) . . ?
C154 N1 C153 117.2(8) . . ?
C158 N2 C157 124.9(9) . . ?
C158 N2 C156 120.3(9) . . ?
C157 N2 C156 114.8(10) . . ?
C2 C1 C18 123.1(3) . . ?
C2 C1 H1 118.5 . . ?
C18 C1 H1 118.5 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 C19 118.0(3) . . ?
C3 C2 C19 123.6(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C26 117.7(3) . . ?
C2 C3 C26 122.6(3) . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C18 117.9(3) . . ?
C4 C5 C6 122.3(3) . . ?
C18 C5 C6 119.7(3) . . ?
C11 C6 C7 117.3(3) . . ?
C11 C6 C5 120.9(3) . . ?
C7 C6 C5 121.8(3) . . ?
C8 C7 C6 123.2(4) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 C33 119.9(3) . . ?
C9 C8 C33 120.8(3) . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 C40 118.8(3) . . ?
C8 C9 C40 123.1(3) . . ?
C9 C10 C11 123.7(4) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C12 122.5(3) . . ?
C6 C11 C12 118.9(3) . . ?
C13 C12 C17 118.8(3) . . ?
C13 C12 C11 121.0(3) . . ?
C17 C12 C11 120.1(3) . . ?
C14 C13 C12 123.1(4) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C47 117.9(4) . . ?
C15 C14 C47 123.4(3) . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 C54 117.6(4) . . ?
C14 C15 C54 123.8(4) . . ?
C15 C16 C17 123.2(4) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C12 117.6(3) . . ?
C16 C17 C18 122.2(3) . . ?
C12 C17 C18 120.1(3) . . ?
C1 C18 C5 118.4(3) . . ?
C1 C18 C17 122.1(3) . . ?
C5 C18 C17 119.5(3) . . ?
C20 C19 C24 118.8(4) . . ?
C20 C19 C2 119.7(4) . . ?
C24 C19 C2 121.5(4) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 C25 120.4(6) . . ?
C23 C22 C25 119.6(6) . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C19 C24 C23 121.0(4) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O2 C25 O1 119.6(6) . . ?
O2 C25 C22 123.0(6) . . ?
O1 C25 C22 115.8(6) . . ?
C27 C26 C31 119.3(4) . . ?
C27 C26 C3 120.6(4) . . ?
C31 C26 C3 120.0(4) . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 C32 119.0(5) . . ?
C30 C29 C32 120.9(5) . . ?
C29 C30 C31 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
O3 C32 O4 122.7(4) . . ?
O3 C32 C29 119.2(5) . . ?
O4 C32 C29 118.1(5) . . ?
C38 C33 C34 118.8(4) . . ?
C38 C33 C8 120.2(4) . . ?
C34 C33 C8 120.9(4) . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 C39 121.0(7) . . ?
C37 C36 C39 120.1(7) . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C33 C38 C37 120.7(5) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
O6 C39 O5 124.6(7) . . ?
O6 C39 C36 120.7(9) . . ?
O5 C39 C36 114.2(8) . . ?
C45 C40 C41 118.5(4) . . ?
C45 C40 C9 120.8(4) . . ?
C41 C40 C9 120.6(4) . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 C46 121.2(5) . . ?
C42 C43 C46 118.9(4) . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
O8 C46 O7 122.0(4) . . ?
O8 C46 C43 121.3(5) . . ?
O7 C46 C43 116.7(5) . . ?
C52 C47 C48 118.0(4) . . ?
C52 C47 C14 121.7(4) . . ?
C48 C47 C14 120.3(4) . . ?
C49 C48 C47 119.7(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 121.8(5) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C51 C50 C49 118.9(4) . . ?
C51 C50 C53 122.1(5) . . ?
C49 C50 C53 119.0(5) . . ?
C50 C51 C52 120.6(5) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 120.9(5) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
O10 C53 O9 124.7(5) . . ?
O10 C53 C50 119.3(6) . . ?
O9 C53 C50 116.0(6) . . ?
C59 C54 C55 118.2(4) . . ?
C59 C54 C15 121.4(5) . . ?
C55 C54 C15 120.3(4) . . ?
C56 C55 C54 121.8(5) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 119.5(5) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 119.3(4) . . ?
C58 C57 C60 121.1(6) . . ?
C56 C57 C60 119.6(6) . . ?
C57 C58 C59 121.3(5) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C54 C59 C58 119.8(5) . . ?
C54 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
O11 C60 O12 121.8(6) . . ?
O11 C60 C57 122.4(7) . . ?
O12 C60 C57 115.9(6) . . ?
C62 C61 C78 123.1(3) . . ?
C62 C61 H61 118.4 . . ?
C78 C61 H61 118.4 . . ?
C61 C62 C63 118.6(4) . . ?
C61 C62 C79 119.0(3) . . ?
C63 C62 C79 122.4(3) . . ?
C64 C63 C62 119.1(3) . . ?
C64 C63 C86 117.7(3) . . ?
C62 C63 C86 123.0(4) . . ?
C63 C64 C65 123.9(4) . . ?
C63 C64 H64 118.1 . . ?
C65 C64 H64 118.1 . . ?
C64 C65 C78 116.8(3) . . ?
C64 C65 C66 122.9(3) . . ?
C78 C65 C66 120.3(3) . . ?
C67 C66 C71 117.7(3) . . ?
C67 C66 C65 121.5(3) . . ?
C71 C66 C65 120.8(3) . . ?
C68 C67 C66 123.7(3) . . ?
C68 C67 H67 118.2 . . ?
C66 C67 H67 118.2 . . ?
C67 C68 C69 118.6(3) . . ?
C67 C68 C93 118.3(3) . . ?
C69 C68 C93 123.1(3) . . ?
C70 C69 C68 117.8(3) . . ?
C70 C69 C100 120.4(3) . . ?
C68 C69 C100 121.7(3) . . ?
C69 C70 C71 124.0(3) . . ?
C69 C70 H70 118.0 . . ?
C71 C70 H70 118.0 . . ?
C70 C71 C66 118.1(3) . . ?
C70 C71 C72 123.3(3) . . ?
C66 C71 C72 118.5(3) . . ?
C77 C72 C73 118.9(3) . . ?
C77 C72 C71 120.2(3) . . ?
C73 C72 C71 120.9(3) . . ?
C74 C73 C72 122.3(4) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 119.2(3) . . ?
C73 C74 C107 119.7(4) . . ?
C75 C74 C107 121.1(3) . . ?
C76 C75 C74 117.9(3) . . ?
C76 C75 C114 118.3(4) . . ?
C74 C75 C114 123.6(3) . . ?
C77 C76 C75 123.8(4) . . ?
C77 C76 H76 118.1 . . ?
C75 C76 H76 118.1 . . ?
C76 C77 C72 118.0(3) . . ?
C76 C77 C78 121.2(3) . . ?
C72 C77 C78 120.7(3) . . ?
C61 C78 C65 118.5(3) . . ?
C61 C78 C77 122.6(3) . . ?
C65 C78 C77 118.8(3) . . ?
C84 C79 C80 118.2(4) . . ?
C84 C79 C62 121.3(4) . . ?
C80 C79 C62 120.4(4) . . ?
C81 C80 C79 120.4(5) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C82 C81 C80 121.0(4) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C81 C82 C83 118.7(4) . . ?
C81 C82 C85 119.7(5) . . ?
C83 C82 C85 121.5(5) . . ?
C82 C83 C84 120.3(5) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C79 C84 C83 121.3(4) . . ?
C79 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
O14 C85 O13 121.3(4) . . ?
O14 C85 C82 123.0(5) . . ?
O13 C85 C82 115.7(5) . . ?
C87 C86 C91 117.9(4) . . ?
C87 C86 C63 121.7(4) . . ?
C91 C86 C63 120.1(4) . . ?
C88 C87 C86 121.8(4) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C87 C88 C89 120.7(5) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 H88 119.6 . . ?
C90 C89 C88 118.2(4) . . ?
C90 C89 C92 122.5(4) . . ?
C88 C89 C92 119.2(4) . . ?
C89 C90 C91 121.5(4) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 H90 119.2 . . ?
C90 C91 C86 119.8(4) . . ?
C90 C91 H91 120.1 . . ?
C86 C91 H91 120.1 . . ?
O16 C92 O15 123.4(4) . . ?
O16 C92 C89 121.9(5) . . ?
O15 C92 C89 114.7(5) . . ?
C94 C93 C98 118.7(4) . . ?
C94 C93 C68 120.8(4) . . ?
C98 C93 C68 120.3(4) . . ?
C93 C94 C95 120.0(4) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C94 120.7(5) . . ?
C96 C95 H95 119.7 . . ?
C94 C95 H95 119.7 . . ?
C97 C96 C95 119.0(4) . . ?
C97 C96 C99 119.6(4) . . ?
C95 C96 C99 121.4(5) . . ?
C98 C97 C96 121.2(4) . . ?
C98 C97 H97 119.4 . . ?
C96 C97 H97 119.4 . . ?
C97 C98 C93 120.3(5) . . ?
C97 C98 H98 119.8 . . ?
C93 C98 H98 119.8 . . ?
O17 C99 O18 122.4(4) . . ?
O17 C99 C96 121.2(5) . . ?
O18 C99 C96 116.4(5) . . ?
C101 C100 C105 118.4(4) . . ?
C101 C100 C69 120.2(4) . . ?
C105 C100 C69 121.4(4) . . ?
C102 C101 C100 120.5(4) . . ?
C102 C101 H101 119.7 . . ?
C100 C101 H101 119.7 . . ?
C101 C102 C103 121.0(4) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 118.2(4) . . ?
C104 C103 C106 121.3(4) . . ?
C102 C103 C106 120.4(4) . . ?
C105 C104 C103 120.3(4) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C100 121.4(4) . . ?
C104 C105 H105 119.3 . . ?
C100 C105 H105 119.3 . . ?
O19 C106 O20 123.4(4) . . ?
O19 C106 C103 120.8(5) . . ?
O20 C106 C103 115.9(4) . . ?
C108 C107 C112 118.0(4) . . ?
C108 C107 C74 121.5(4) . . ?
C112 C107 C74 120.5(4) . . ?
C107 C108 C109 121.3(5) . . ?
C107 C108 H108 119.4 . . ?
C109 C108 H108 119.4 . . ?
C110 C109 C108 120.0(5) . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 C110 C111 118.5(4) . . ?
C109 C110 C113 121.6(5) . . ?
C111 C110 C113 119.8(5) . . ?
C112 C111 C110 121.1(5) . . ?
C112 C111 H111 119.4 . . ?
C110 C111 H111 119.4 . . ?
C111 C112 C107 121.0(5) . . ?
C111 C112 H112 119.5 . . ?
C107 C112 H112 119.5 . . ?
O22 C113 O21 123.5(4) . . ?
O22 C113 C110 121.4(5) . . ?
O21 C113 C110 115.1(5) . . ?
C119 C114 C115 118.8(4) . . ?
C119 C114 C75 121.6(4) . . ?
C115 C114 C75 119.6(4) . . ?
C116 C115 C114 120.4(5) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C117 120.9(5) . . ?
C115 C116 H116 119.6 . . ?
C117 C116 H116 119.6 . . ?
C116 C117 C118 119.9(4) . . ?
C116 C117 C120 120.1(5) . . ?
C118 C117 C120 120.0(5) . . ?
C117 C118 C119 119.3(5) . . ?
C117 C118 H118 120.4 . . ?
C119 C118 H118 120.4 . . ?
C114 C119 C118 120.7(5) . . ?
C114 C119 H119 119.7 . . ?
C118 C119 H119 119.7 . . ?
O24 C120 O23 122.8(4) . . ?
O24 C120 C117 119.7(5) . . ?
O23 C120 C117 117.5(6) . . ?
C126 C121 C122 118.7(6) . . ?
C126 C121 C127 118.5(7) . . ?
C122 C121 C127 122.8(6) . . ?
C123 C122 C121 121.0(7) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C122 C123 C124 120.9(8) . . ?
C122 C123 H123 119.5 . . ?
C124 C123 H123 119.5 . . ?
C125 C124 C123 118.7(8) . . ?
C125 C124 H124 120.7 . . ?
C123 C124 H124 120.7 . . ?
C124 C125 C126 123.6(8) . . ?
C124 C125 H125 118.2 . . ?
C126 C125 H125 118.2 . . ?
C121 C126 C125 116.7(8) . . ?
C121 C126 H126 121.7 . . ?
C125 C126 H126 121.7 . . ?
O27 C127 O28 123.3(6) . . ?
O27 C127 C121 124.5(6) . . ?
O28 C127 C121 112.1(7) . . ?
O28 C128 H12A 109.5 . . ?
O28 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
O28 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C134 C129 C130 117.6(6) . . ?
C134 C129 C135 123.1(6) . . ?
C130 C129 C135 119.3(6) . . ?
C131 C130 C129 120.5(6) . . ?
C131 C130 H130 119.7 . . ?
C129 C130 H130 119.7 . . ?
C130 C131 C132 120.4(7) . . ?
C130 C131 H131 119.8 . . ?
C132 C131 H131 119.8 . . ?
C133 C132 C131 121.4(7) . . ?
C133 C132 H132 119.3 . . ?
C131 C132 H132 119.3 . . ?
C132 C133 C134 119.0(7) . . ?
C132 C133 H133 120.5 . . ?
C134 C133 H133 120.5 . . ?
C129 C134 C133 121.1(7) . . ?
C129 C134 H134 119.5 . . ?
C133 C134 H134 119.5 . . ?
O25 C135 O26 122.6(7) . . ?
O25 C135 C129 125.4(7) . . ?
O26 C135 C129 112.0(6) . . ?
O26 C136 H13A 109.5 . . ?
O26 C136 H13B 109.5 . . ?
H13A C136 H13B 109.5 . . ?
O26 C136 H13C 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C142 C137 C138 118.5(7) . . ?
C142 C137 C143 121.5(6) . . ?
C138 C137 C143 119.9(7) . . ?
C139 C138 C137 121.5(8) . . ?
C139 C138 H138 119.3 . . ?
C137 C138 H138 119.3 . . ?
C138 C139 C140 118.9(8) . . ?
C138 C139 H139 120.6 . . ?
C140 C139 H139 120.6 . . ?
C141 C140 C139 121.7(8) . . ?
C141 C140 H140 119.1 . . ?
C139 C140 H140 119.1 . . ?
C140 C141 C142 120.8(9) . . ?
C140 C141 H141 119.6 . . ?
C142 C141 H141 119.6 . . ?
C137 C142 C141 118.4(7) . . ?
C137 C142 H142 120.8 . . ?
C141 C142 H142 120.8 . . ?
O29 C143 O30 120.1(6) . . ?
O29 C143 C137 124.8(7) . . ?
O30 C143 C137 115.1(6) . . ?
O30 C144 H14A 109.5 . . ?
O30 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
O30 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C150 C145 C146 119.1(11) . . ?
C150 C145 C151 123.9(11) . . ?
C146 C145 C151 117.0(11) . . ?
C147 C146 C145 120.9(12) . . ?
C147 C146 H146 119.5 . . ?
C145 C146 H146 119.5 . . ?
C146 C147 C148 120.9(13) . . ?
C146 C147 H147 119.6 . . ?
C148 C147 H147 119.6 . . ?
C149 C148 C147 115.0(13) . . ?
C149 C148 H148 122.5 . . ?
C147 C148 H148 122.5 . . ?
C148 C149 C150 127.5(15) . . ?
C148 C149 H149 116.2 . . ?
C150 C149 H149 116.2 . . ?
C145 C150 C149 116.4(12) . . ?
C145 C150 H150 121.8 . . ?
C149 C150 H150 121.8 . . ?
O35 C151 O36 116.7(14) . . ?
O35 C151 C145 130.9(11) . . ?
O36 C151 C145 112.4(12) . . ?
O36 C152 H15A 109.5 . . ?
O36 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
O36 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
N1 C153 H15D 109.5 . . ?
N1 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
N1 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
N1 C154 H15G 109.5 . . ?
N1 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
N1 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
O33 C155 N1 125.8(9) . . ?
O33 C155 H155 117.1 . . ?
N1 C155 H155 117.1 . . ?
N2 C156 H15J 109.5 . . ?
N2 C156 H15K 109.5 . . ?
H15J C156 H15K 109.5 . . ?
N2 C156 H15L 109.5 . . ?
H15J C156 H15L 109.5 . . ?
H15K C156 H15L 109.5 . . ?
N2 C157 H15M 109.5 . . ?
N2 C157 H15N 109.5 . . ?
H15M C157 H15N 109.5 . . ?
N2 C157 H15P 109.5 . . ?
H15M C157 H15P 109.5 . . ?
H15N C157 H15P 109.5 . . ?
O34 C158 N2 124.0(10) . . ?
O34 C158 H158 118.0 . . ?
N2 C158 H158 118.0 . . ?
C164 C159 C160 117.9(7) . . ?
C164 C159 C165 118.5(6) . . ?
C160 C159 C165 123.6(6) . . ?
C161 C160 C159 120.6(7) . . ?
C161 C160 H160 119.7 . . ?
C159 C160 H160 119.7 . . ?
C162 C161 C160 119.9(7) . . ?
C162 C161 H161 120.0 . . ?
C160 C161 H161 120.0 . . ?
C161 C162 C163 119.4(8) . . ?
C161 C162 H162 120.3 . . ?
C163 C162 H162 120.3 . . ?
C164 C163 C162 121.1(7) . . ?
C164 C163 H163 119.5 . . ?
C162 C163 H163 119.5 . . ?
C163 C164 C159 121.1(6) . . ?
C163 C164 H164 119.4 . . ?
C159 C164 H164 119.4 . . ?
O31 C165 O32 122.0(8) . . ?
O31 C165 C159 125.2(7) . . ?
O32 C165 C159 112.7(6) . . ?
O32 C166 H16A 109.5 . . ?
O32 C166 H16B 109.5 . . ?
H16A C166 H16B 109.5 . . ?
O32 C166 H16C 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C3 0.0(8) . . . . ?
C18 C1 C2 C19 -177.9(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C19 C2 C3 C4 178.4(5) . . . . ?
C1 C2 C3 C26 174.0(5) . . . . ?
C19 C2 C3 C26 -8.2(8) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C26 C3 C4 C5 -173.3(5) . . . . ?
C3 C4 C5 C18 -2.0(7) . . . . ?
C3 C4 C5 C6 175.9(5) . . . . ?
C4 C5 C6 C11 176.5(5) . . . . ?
C18 C5 C6 C11 -5.6(7) . . . . ?
C4 C5 C6 C7 -7.0(7) . . . . ?
C18 C5 C6 C7 170.9(5) . . . . ?
C11 C6 C7 C8 -1.2(7) . . . . ?
C5 C6 C7 C8 -177.8(5) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C6 C7 C8 C33 178.4(5) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C33 C8 C9 C10 -177.2(4) . . . . ?
C7 C8 C9 C40 -175.2(5) . . . . ?
C33 C8 C9 C40 6.9(7) . . . . ?
C8 C9 C10 C11 -1.2(8) . . . . ?
C40 C9 C10 C11 174.9(5) . . . . ?
C9 C10 C11 C6 0.4(8) . . . . ?
C9 C10 C11 C12 -179.3(5) . . . . ?
C7 C6 C11 C10 0.7(7) . . . . ?
C5 C6 C11 C10 177.4(5) . . . . ?
C7 C6 C11 C12 -179.5(4) . . . . ?
C5 C6 C11 C12 -2.9(7) . . . . ?
C10 C11 C12 C13 7.3(7) . . . . ?
C6 C11 C12 C13 -172.5(5) . . . . ?
C10 C11 C12 C17 -171.4(5) . . . . ?
C6 C11 C12 C17 8.9(7) . . . . ?
C17 C12 C13 C14 0.8(8) . . . . ?
C11 C12 C13 C14 -177.9(5) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C12 C13 C14 C47 177.0(5) . . . . ?
C13 C14 C15 C16 1.3(7) . . . . ?
C47 C14 C15 C16 -175.8(5) . . . . ?
C13 C14 C15 C54 -177.1(5) . . . . ?
C47 C14 C15 C54 5.8(8) . . . . ?
C14 C15 C16 C17 -3.0(8) . . . . ?
C54 C15 C16 C17 175.5(5) . . . . ?
C15 C16 C17 C12 3.5(7) . . . . ?
C15 C16 C17 C18 -173.7(5) . . . . ?
C13 C12 C17 C16 -2.3(7) . . . . ?
C11 C12 C17 C16 176.4(4) . . . . ?
C13 C12 C17 C18 174.9(4) . . . . ?
C11 C12 C17 C18 -6.4(7) . . . . ?
C2 C1 C18 C5 -1.6(7) . . . . ?
C2 C1 C18 C17 174.7(5) . . . . ?
C4 C5 C18 C1 2.6(7) . . . . ?
C6 C5 C18 C1 -175.4(4) . . . . ?
C4 C5 C18 C17 -173.9(4) . . . . ?
C6 C5 C18 C17 8.1(7) . . . . ?
C16 C17 C18 C1 -1.3(7) . . . . ?
C12 C17 C18 C1 -178.5(4) . . . . ?
C16 C17 C18 C5 175.0(4) . . . . ?
C12 C17 C18 C5 -2.1(7) . . . . ?
C1 C2 C19 C20 -47.1(7) . . . . ?
C3 C2 C19 C20 135.1(5) . . . . ?
C1 C2 C19 C24 130.6(5) . . . . ?
C3 C2 C19 C24 -47.2(7) . . . . ?
C24 C19 C20 C21 -0.2(8) . . . . ?
C2 C19 C20 C21 177.5(6) . . . . ?
C19 C20 C21 C22 0.2(11) . . . . ?
C20 C21 C22 C23 -1.4(11) . . . . ?
C20 C21 C22 C25 -175.0(8) . . . . ?
C21 C22 C23 C24 2.6(9) . . . . ?
C25 C22 C23 C24 176.3(7) . . . . ?
C20 C19 C24 C23 1.5(7) . . . . ?
C2 C19 C24 C23 -176.2(4) . . . . ?
C22 C23 C24 C19 -2.7(7) . . . . ?
C21 C22 C25 O2 169.8(9) . . . . ?
C23 C22 C25 O2 -3.8(14) . . . . ?
C21 C22 C25 O1 -24.5(15) . . . . ?
C23 C22 C25 O1 161.9(12) . . . . ?
C4 C3 C26 C27 119.1(5) . . . . ?
C2 C3 C26 C27 -54.4(6) . . . . ?
C4 C3 C26 C31 -58.1(6) . . . . ?
C2 C3 C26 C31 128.4(5) . . . . ?
C31 C26 C27 C28 0.1(7) . . . . ?
C3 C26 C27 C28 -177.1(4) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C27 C28 C29 C32 178.6(5) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
C32 C29 C30 C31 -179.1(5) . . . . ?
C29 C30 C31 C26 0.3(7) . . . . ?
C27 C26 C31 C30 -0.6(7) . . . . ?
C3 C26 C31 C30 176.7(4) . . . . ?
C28 C29 C32 O3 -2.1(8) . . . . ?
C30 C29 C32 O3 177.4(5) . . . . ?
C28 C29 C32 O4 178.6(5) . . . . ?
C30 C29 C32 O4 -1.9(8) . . . . ?
C7 C8 C33 C38 55.7(7) . . . . ?
C9 C8 C33 C38 -126.4(6) . . . . ?
C7 C8 C33 C34 -123.5(5) . . . . ?
C9 C8 C33 C34 54.3(7) . . . . ?
C38 C33 C34 C35 2.6(8) . . . . ?
C8 C33 C34 C35 -178.2(5) . . . . ?
C33 C34 C35 C36 -0.8(9) . . . . ?
C34 C35 C36 C37 -0.3(11) . . . . ?
C34 C35 C36 C39 178.9(8) . . . . ?
C35 C36 C37 C38 -0.5(13) . . . . ?
C39 C36 C37 C38 -179.7(9) . . . . ?
C34 C33 C38 C37 -3.3(10) . . . . ?
C8 C33 C38 C37 177.4(7) . . . . ?
C36 C37 C38 C33 2.3(13) . . . . ?
C35 C36 C39 O6 -0.9(17) . . . . ?
C37 C36 C39 O6 178.3(11) . . . . ?
C35 C36 C39 O5 -173.1(14) . . . . ?
C37 C36 C39 O5 6.1(19) . . . . ?
C10 C9 C40 C45 -121.5(5) . . . . ?
C8 C9 C40 C45 54.4(7) . . . . ?
C10 C9 C40 C41 55.3(6) . . . . ?
C8 C9 C40 C41 -128.9(5) . . . . ?
C45 C40 C41 C42 0.3(7) . . . . ?
C9 C40 C41 C42 -176.5(4) . . . . ?
C40 C41 C42 C43 -1.1(7) . . . . ?
C41 C42 C43 C44 1.2(7) . . . . ?
C41 C42 C43 C46 178.1(4) . . . . ?
C42 C43 C44 C45 -0.5(7) . . . . ?
C46 C43 C44 C45 -177.3(4) . . . . ?
C43 C44 C45 C40 -0.3(7) . . . . ?
C41 C40 C45 C44 0.4(7) . . . . ?
C9 C40 C45 C44 177.2(4) . . . . ?
C44 C43 C46 O8 174.1(5) . . . . ?
C42 C43 C46 O8 -2.8(7) . . . . ?
C44 C43 C46 O7 -7.0(7) . . . . ?
C42 C43 C46 O7 176.1(5) . . . . ?
C13 C14 C47 C52 48.9(7) . . . . ?
C15 C14 C47 C52 -134.0(5) . . . . ?
C13 C14 C47 C48 -129.3(5) . . . . ?
C15 C14 C47 C48 47.8(7) . . . . ?
C52 C47 C48 C49 -3.1(7) . . . . ?
C14 C47 C48 C49 175.1(4) . . . . ?
C47 C48 C49 C50 3.8(8) . . . . ?
C48 C49 C50 C51 -2.7(8) . . . . ?
C48 C49 C50 C53 176.5(5) . . . . ?
C49 C50 C51 C52 1.0(8) . . . . ?
C53 C50 C51 C52 -178.2(5) . . . . ?
C50 C51 C52 C47 -0.4(8) . . . . ?
C48 C47 C52 C51 1.5(7) . . . . ?
C14 C47 C52 C51 -176.8(5) . . . . ?
C51 C50 C53 O10 -162.9(5) . . . . ?
C49 C50 C53 O10 17.9(8) . . . . ?
C51 C50 C53 O9 17.1(8) . . . . ?
C49 C50 C53 O9 -162.1(5) . . . . ?
C16 C15 C54 C59 -126.4(5) . . . . ?
C14 C15 C54 C59 52.0(7) . . . . ?
C16 C15 C54 C55 50.1(7) . . . . ?
C14 C15 C54 C55 -131.5(5) . . . . ?
C59 C54 C55 C56 -0.4(7) . . . . ?
C15 C54 C55 C56 -177.1(5) . . . . ?
C54 C55 C56 C57 2.5(8) . . . . ?
C55 C56 C57 C58 -2.9(8) . . . . ?
C55 C56 C57 C60 176.2(5) . . . . ?
C56 C57 C58 C59 1.2(9) . . . . ?
C60 C57 C58 C59 -177.8(6) . . . . ?
C55 C54 C59 C58 -1.3(8) . . . . ?
C15 C54 C59 C58 175.3(5) . . . . ?
C57 C58 C59 C54 0.9(9) . . . . ?
C58 C57 C60 O11 0.1(11) . . . . ?
C56 C57 C60 O11 -178.9(8) . . . . ?
C58 C57 C60 O12 -179.9(6) . . . . ?
C56 C57 C60 O12 1.1(9) . . . . ?
C78 C61 C62 C63 0.7(7) . . . . ?
C78 C61 C62 C79 178.3(4) . . . . ?
C61 C62 C63 C64 0.7(7) . . . . ?
C79 C62 C63 C64 -176.8(4) . . . . ?
C61 C62 C63 C86 -175.0(4) . . . . ?
C79 C62 C63 C86 7.5(7) . . . . ?
C62 C63 C64 C65 -1.8(7) . . . . ?
C86 C63 C64 C65 174.1(4) . . . . ?
C63 C64 C65 C78 1.4(7) . . . . ?
C63 C64 C65 C66 -177.8(4) . . . . ?
C64 C65 C66 C67 5.9(7) . . . . ?
C78 C65 C66 C67 -173.3(4) . . . . ?
C64 C65 C66 C71 -172.4(5) . . . . ?
C78 C65 C66 C71 8.4(7) . . . . ?
C71 C66 C67 C68 1.0(7) . . . . ?
C65 C66 C67 C68 -177.3(4) . . . . ?
C66 C67 C68 C69 -1.7(7) . . . . ?
C66 C67 C68 C93 174.8(4) . . . . ?
C67 C68 C69 C70 1.1(7) . . . . ?
C93 C68 C69 C70 -175.2(4) . . . . ?
C67 C68 C69 C100 -178.1(4) . . . . ?
C93 C68 C69 C100 5.6(7) . . . . ?
C68 C69 C70 C71 0.1(7) . . . . ?
C100 C69 C70 C71 179.3(4) . . . . ?
C69 C70 C71 C66 -0.8(7) . . . . ?
C69 C70 C71 C72 -177.3(5) . . . . ?
C67 C66 C71 C70 0.2(7) . . . . ?
C65 C66 C71 C70 178.5(4) . . . . ?
C67 C66 C71 C72 176.9(4) . . . . ?
C65 C66 C71 C72 -4.8(7) . . . . ?
C70 C71 C72 C77 172.9(4) . . . . ?
C66 C71 C72 C77 -3.6(7) . . . . ?
C70 C71 C72 C73 -3.8(7) . . . . ?
C66 C71 C72 C73 179.7(4) . . . . ?
C77 C72 C73 C74 -1.4(7) . . . . ?
C71 C72 C73 C74 175.4(5) . . . . ?
C72 C73 C74 C75 0.6(7) . . . . ?
C72 C73 C74 C107 -177.3(4) . . . . ?
C73 C74 C75 C76 0.0(7) . . . . ?
C107 C74 C75 C76 177.9(4) . . . . ?
C73 C74 C75 C114 175.3(5) . . . . ?
C107 C74 C75 C114 -6.8(7) . . . . ?
C74 C75 C76 C77 0.3(7) . . . . ?
C114 C75 C76 C77 -175.3(5) . . . . ?
C75 C76 C77 C72 -1.1(7) . . . . ?
C75 C76 C77 C78 175.4(4) . . . . ?
C73 C72 C77 C76 1.6(7) . . . . ?
C71 C72 C77 C76 -175.2(4) . . . . ?
C73 C72 C77 C78 -174.9(4) . . . . ?
C71 C72 C77 C78 8.3(7) . . . . ?
C62 C61 C78 C65 -1.0(7) . . . . ?
C62 C61 C78 C77 -178.0(5) . . . . ?
C64 C65 C78 C61 0.0(7) . . . . ?
C66 C65 C78 C61 179.2(4) . . . . ?
C64 C65 C78 C77 177.0(4) . . . . ?
C66 C65 C78 C77 -3.7(7) . . . . ?
C76 C77 C78 C61 -4.1(7) . . . . ?
C72 C77 C78 C61 172.3(4) . . . . ?
C76 C77 C78 C65 179.0(4) . . . . ?
C72 C77 C78 C65 -4.7(7) . . . . ?
C61 C62 C79 C84 61.7(6) . . . . ?
C63 C62 C79 C84 -120.8(5) . . . . ?
C61 C62 C79 C80 -115.9(5) . . . . ?
C63 C62 C79 C80 61.6(6) . . . . ?
C84 C79 C80 C81 1.1(6) . . . . ?
C62 C79 C80 C81 178.8(4) . . . . ?
C79 C80 C81 C82 1.5(6) . . . . ?
C80 C81 C82 C83 -1.5(6) . . . . ?
C80 C81 C82 C85 175.2(4) . . . . ?
C81 C82 C83 C84 -1.1(7) . . . . ?
C85 C82 C83 C84 -177.7(4) . . . . ?
C80 C79 C84 C83 -3.7(7) . . . . ?
C62 C79 C84 C83 178.6(4) . . . . ?
C82 C83 C84 C79 3.8(7) . . . . ?
C81 C82 C85 O14 5.3(7) . . . . ?
C83 C82 C85 O14 -178.1(5) . . . . ?
C81 C82 C85 O13 -173.4(4) . . . . ?
C83 C82 C85 O13 3.1(6) . . . . ?
C64 C63 C86 C87 53.2(6) . . . . ?
C62 C63 C86 C87 -131.1(5) . . . . ?
C64 C63 C86 C91 -120.9(5) . . . . ?
C62 C63 C86 C91 54.8(6) . . . . ?
C91 C86 C87 C88 0.7(7) . . . . ?
C63 C86 C87 C88 -173.5(4) . . . . ?
C86 C87 C88 C89 0.5(7) . . . . ?
C87 C88 C89 C90 -1.4(7) . . . . ?
C87 C88 C89 C92 179.4(4) . . . . ?
C88 C89 C90 C91 1.2(7) . . . . ?
C92 C89 C90 C91 -179.6(4) . . . . ?
C89 C90 C91 C86 -0.1(7) . . . . ?
C87 C86 C91 C90 -0.9(6) . . . . ?
C63 C86 C91 C90 173.4(4) . . . . ?
C90 C89 C92 O16 -174.9(5) . . . . ?
C88 C89 C92 O16 4.3(7) . . . . ?
C90 C89 C92 O15 6.3(6) . . . . ?
C88 C89 C92 O15 -174.5(4) . . . . ?
C67 C68 C93 C94 -115.4(5) . . . . ?
C69 C68 C93 C94 60.9(6) . . . . ?
C67 C68 C93 C98 59.8(6) . . . . ?
C69 C68 C93 C98 -123.9(5) . . . . ?
C98 C93 C94 C95 -1.5(6) . . . . ?
C68 C93 C94 C95 173.8(4) . . . . ?
C93 C94 C95 C96 0.0(7) . . . . ?
C94 C95 C96 C97 2.3(7) . . . . ?
C94 C95 C96 C99 -179.1(5) . . . . ?
C95 C96 C97 C98 -3.1(7) . . . . ?
C99 C96 C97 C98 178.2(5) . . . . ?
C96 C97 C98 C93 1.6(7) . . . . ?
C94 C93 C98 C97 0.8(7) . . . . ?
C68 C93 C98 C97 -174.6(4) . . . . ?
C97 C96 C99 O17 2.5(8) . . . . ?
C95 C96 C99 O17 -176.1(5) . . . . ?
C97 C96 C99 O18 -175.1(5) . . . . ?
C95 C96 C99 O18 6.2(8) . . . . ?
C70 C69 C100 C101 51.3(6) . . . . ?
C68 C69 C100 C101 -129.5(5) . . . . ?
C70 C69 C100 C105 -126.8(5) . . . . ?
C68 C69 C100 C105 52.3(6) . . . . ?
C105 C100 C101 C102 -3.2(6) . . . . ?
C69 C100 C101 C102 178.5(4) . . . . ?
C100 C101 C102 C103 2.9(7) . . . . ?
C101 C102 C103 C104 -2.0(7) . . . . ?
C101 C102 C103 C106 -178.5(4) . . . . ?
C102 C103 C104 C105 1.5(7) . . . . ?
C106 C103 C104 C105 177.9(4) . . . . ?
C103 C104 C105 C100 -1.9(7) . . . . ?
C101 C100 C105 C104 2.7(6) . . . . ?
C69 C100 C105 C104 -179.0(4) . . . . ?
C104 C103 C106 O19 0.0(7) . . . . ?
C102 C103 C106 O19 176.4(4) . . . . ?
C104 C103 C106 O20 179.1(4) . . . . ?
C102 C103 C106 O20 -4.6(6) . . . . ?
C73 C74 C107 C108 -58.7(6) . . . . ?
C75 C74 C107 C108 123.4(5) . . . . ?
C73 C74 C107 C112 121.3(5) . . . . ?
C75 C74 C107 C112 -56.6(6) . . . . ?
C112 C107 C108 C109 0.9(7) . . . . ?
C74 C107 C108 C109 -179.1(4) . . . . ?
C107 C108 C109 C110 -0.9(8) . . . . ?
C108 C109 C110 C111 -0.3(7) . . . . ?
C108 C109 C110 C113 179.8(5) . . . . ?
C109 C110 C111 C112 1.3(7) . . . . ?
C113 C110 C111 C112 -178.7(5) . . . . ?
C110 C111 C112 C107 -1.3(8) . . . . ?
C108 C107 C112 C111 0.1(7) . . . . ?
C74 C107 C112 C111 -179.8(4) . . . . ?
C109 C110 C113 O22 174.4(5) . . . . ?
C111 C110 C113 O22 -5.6(7) . . . . ?
C109 C110 C113 O21 -5.1(7) . . . . ?
C111 C110 C113 O21 174.9(4) . . . . ?
C76 C75 C114 C119 -61.7(6) . . . . ?
C74 C75 C114 C119 123.0(5) . . . . ?
C76 C75 C114 C115 117.3(5) . . . . ?
C74 C75 C114 C115 -58.1(7) . . . . ?
C119 C114 C115 C116 2.9(7) . . . . ?
C75 C114 C115 C116 -176.1(4) . . . . ?
C114 C115 C116 C117 -2.0(7) . . . . ?
C115 C116 C117 C118 0.6(7) . . . . ?
C115 C116 C117 C120 -179.1(5) . . . . ?
C116 C117 C118 C119 0.0(8) . . . . ?
C120 C117 C118 C119 179.6(5) . . . . ?
C115 C114 C119 C118 -2.3(7) . . . . ?
C75 C114 C119 C118 176.6(4) . . . . ?
C117 C118 C119 C114 0.9(7) . . . . ?
C116 C117 C120 O24 -176.9(5) . . . . ?
C118 C117 C120 O24 3.5(8) . . . . ?
C116 C117 C120 O23 3.6(7) . . . . ?
C118 C117 C120 O23 -176.0(5) . . . . ?
C126 C121 C122 C123 1.8(10) . . . . ?
C127 C121 C122 C123 179.8(6) . . . . ?
C121 C122 C123 C124 -2.4(10) . . . . ?
C122 C123 C124 C125 -2.2(13) . . . . ?
C123 C124 C125 C126 7.5(18) . . . . ?
C122 C121 C126 C125 2.9(13) . . . . ?
C127 C121 C126 C125 -175.2(8) . . . . ?
C124 C125 C126 C121 -7.8(18) . . . . ?
C128 O28 C127 O27 -4.4(9) . . . . ?
C128 O28 C127 C121 176.6(5) . . . . ?
C126 C121 C127 O27 -5.1(11) . . . . ?
C122 C121 C127 O27 176.8(7) . . . . ?
C126 C121 C127 O28 173.9(7) . . . . ?
C122 C121 C127 O28 -4.1(9) . . . . ?
C134 C129 C130 C131 1.0(10) . . . . ?
C135 C129 C130 C131 179.1(6) . . . . ?
C129 C130 C131 C132 -0.3(11) . . . . ?
C130 C131 C132 C133 -0.6(13) . . . . ?
C131 C132 C133 C134 0.9(13) . . . . ?
C130 C129 C134 C133 -0.8(10) . . . . ?
C135 C129 C134 C133 -178.8(7) . . . . ?
C132 C133 C134 C129 -0.1(12) . . . . ?
C136 O26 C135 O25 -3.1(9) . . . . ?
C136 O26 C135 C129 178.6(6) . . . . ?
C134 C129 C135 O25 -175.5(6) . . . . ?
C130 C129 C135 O25 6.5(10) . . . . ?
C134 C129 C135 O26 2.7(9) . . . . ?
C130 C129 C135 O26 -175.3(6) . . . . ?
C142 C137 C138 C139 -2.0(11) . . . . ?
C143 C137 C138 C139 -178.3(7) . . . . ?
C137 C138 C139 C140 4.5(13) . . . . ?
C138 C139 C140 C141 -6.4(14) . . . . ?
C139 C140 C141 C142 5.8(15) . . . . ?
C138 C137 C142 C141 1.2(11) . . . . ?
C143 C137 C142 C141 177.4(7) . . . . ?
C140 C141 C142 C137 -3.1(13) . . . . ?
C144 O30 C143 O29 3.8(11) . . . . ?
C144 O30 C143 C137 -175.1(6) . . . . ?
C142 C137 C143 O29 -174.0(7) . . . . ?
C138 C137 C143 O29 2.2(12) . . . . ?
C142 C137 C143 O30 4.8(10) . . . . ?
C138 C137 C143 O30 -179.0(6) . . . . ?
C150 C145 C146 C147 1.3(13) . . . . ?
C151 C145 C146 C147 -178.7(9) . . . . ?
C145 C146 C147 C148 0.2(16) . . . . ?
C146 C147 C148 C149 -3.3(17) . . . . ?
C147 C148 C149 C150 5.4(17) . . . . ?
C146 C145 C150 C149 0.3(12) . . . . ?
C151 C145 C150 C149 -179.7(8) . . . . ?
C148 C149 C150 C145 -4.0(15) . . . . ?
C152 O36 C151 O35 -2.8(12) . . . . ?
C152 O36 C151 C145 174.9(7) . . . . ?
C150 C145 C151 O35 -175.1(11) . . . . ?
C146 C145 C151 O35 4.9(15) . . . . ?
C150 C145 C151 O36 7.6(12) . . . . ?
C146 C145 C151 O36 -172.4(7) . . . . ?
C154 N1 C155 O33 3.3(11) . . . . ?
C153 N1 C155 O33 -178.3(8) . . . . ?
C157 N2 C158 O34 -0.9(15) . . . . ?
C156 N2 C158 O34 176.8(9) . . . . ?
C164 C159 C160 C161 0.1(8) . . . . ?
C165 C159 C160 C161 180.0(6) . . . . ?
C159 C160 C161 C162 -0.4(9) . . . . ?
C160 C161 C162 C163 1.0(10) . . . . ?
C161 C162 C163 C164 -1.2(10) . . . . ?
C162 C163 C164 C159 0.8(10) . . . . ?
C160 C159 C164 C163 -0.3(9) . . . . ?
C165 C159 C164 C163 179.8(6) . . . . ?
C166 O32 C165 O31 0.4(10) . . . . ?
C166 O32 C165 C159 -177.1(5) . . . . ?
C164 C159 C165 O31 12.4(10) . . . . ?
C160 C159 C165 O31 -167.5(6) . . . . ?
C164 C159 C165 O32 -170.2(5) . . . . ?
C160 C159 C165 O32 9.9(8) . . . . ?

#==============================================================================
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 H4O O24 . . 2_687 2.639(5) 0.820 1.836 166.3 no
O7 H7O O19 . . 2_776 2.630(6) 0.820 1.834 163.3 no
O9 H9O O17 . . 2_666 2.641(5) 0.820 1.952 141.0 no
O12 H12O O6 . . 1_445 2.624(7) 0.820 1.831 162.3 no
O13 H13O O2 . . 2_577 2.691(7) 0.820 1.878 170.9 no
O15 H15O O22 . . 1_445 2.651(4) 0.820 1.833 175.0 no
O18 H18O O10 . . 2_666 2.661(5) 0.820 1.851 169.0 no
O20 H20O O8 . . 2_776 2.615(6) 0.820 1.816 164.0 no
O21 H21O O16 . . 1_665 2.640(5) 0.820 1.824 172.9 no
O23 H23O O3 . . 2_687 2.610(6) 0.820 1.809 165.1 no

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




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 0.074 0.500 0.000 1652 219 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
####################################################################### 
# 
# 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_1_2D1
_database_code_depnum_ccdc_archive 'CCDC 1424089'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C68 H44 O14'
_chemical_formula_moiety         'C60 H36 O12, C8 H8 O2'
_chemical_formula_weight         1085.09
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.5303(5)
_cell_length_b                   14.9461(6)
_cell_length_c                   20.2579(8)
_cell_angle_alpha                102.3554(18)
_cell_angle_beta                 101.5441(16)
_cell_angle_gamma                99.0611(17)
_cell_volume                     4117.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22063
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    0.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128.00
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.859

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            46186
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_theta_max         68.206
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_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_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             14502
_reflns_number_gt                6273
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0910
_refine_ls_wR_factor_ref         0.3257
_refine_ls_wR_factor_gt          0.2889
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14502
_refine_ls_number_parameters     740
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1759P)²] 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_diff_density_max         0.35
_refine_diff_density_min         -0.30
_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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4837(3) 0.3927(3) 0.55941(16) 0.1108(12) Uani 1 1 d . . . . .
O2 O 0.4232(2) 0.2386(2) 0.53658(15) 0.1078(12) Uani 1 1 d . . . . .
H2O H 0.4545 0.2462 0.5777 0.129 Uiso 1 1 calc R U . . .
O3 O 0.5370(2) -0.11499(19) 0.06307(15) 0.0806(8) Uani 1 1 d . . . . .
H3O H 0.5696 -0.1566 0.0642 0.097 Uiso 1 1 calc R U . . .
O4 O 0.41914(19) -0.2397(2) 0.01987(17) 0.0871(9) Uani 1 1 d . . . . .
O5 O 0.1656(3) -0.1264(3) -0.34447(17) 0.1215(13) Uani 1 1 d . . . . .
H5O H 0.1608 -0.1685 -0.3806 0.146 Uiso 1 1 calc R U . . .
O6 O 0.0466(4) -0.2291(3) -0.3349(2) 0.164(2) Uani 1 1 d . . . . .
O7 O -0.4525(3) 0.2437(2) -0.34488(16) 0.1063(12) Uani 1 1 d . . . . .
O8 O -0.4013(2) 0.3981(2) -0.32491(16) 0.1065(12) Uani 1 1 d . . . . .
H8O H -0.4428 0.3895 -0.3623 0.128 Uiso 1 1 calc R U . . .
O9 O -0.46693(19) 0.64514(18) 0.00613(18) 0.0944(10) Uani 1 1 d . . . . .
H9O H -0.4979 0.6871 0.0158 0.113 Uiso 1 1 calc R U . . .
O10 O -0.34461(18) 0.76644(18) 0.04950(15) 0.0727(8) Uani 1 1 d . . . . .
O11 O 0.1504(3) 0.7652(3) 0.52805(18) 0.1266(14) Uani 1 1 d . . . . .
O12 O 0.0845(4) 0.6467(3) 0.5639(2) 0.160(2) Uani 1 1 d . . . . .
H12O H 0.0938 0.6894 0.6006 0.192 Uiso 1 1 calc R U . . .
O13 O 0.3929(3) 0.2343(3) 0.2097(3) 0.1521(19) Uani 1 1 d . . . . .
O14 O 0.4549(5) 0.3869(4) 0.2216(3) 0.177(2) Uani 1 1 d . . . . .
C1 C 0.1776(2) 0.3431(2) 0.26925(17) 0.0553(9) Uani 1 1 d . . . . .
C2 C 0.1734(2) 0.2809(2) 0.20725(16) 0.0550(9) Uani 1 1 d . . . . .
H2 H 0.2112 0.2346 0.2079 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1164(2) 0.2827(2) 0.14372(16) 0.0507(8) Uani 1 1 d . . . . .
C4 C 0.1150(2) 0.2142(2) 0.07869(16) 0.0492(8) Uani 1 1 d . . . . .
C5 C 0.1790(2) 0.1549(2) 0.07577(17) 0.0547(9) Uani 1 1 d . . . . .
H5 H 0.2265 0.1601 0.1169 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1774(2) 0.0882(2) 0.01597(17) 0.0522(8) Uani 1 1 d . . . . .
C7 C 0.1091(2) 0.0818(2) -0.04482(16) 0.0517(8) Uani 1 1 d . . . . .
C8 C 0.0450(2) 0.1409(2) -0.04336(16) 0.0511(8) Uani 1 1 d . . . . .
H8 H -0.0018 0.1355 -0.0849 0.061 Uiso 1 1 calc R U . . .
C9 C 0.0458(2) 0.2087(2) 0.01702(15) 0.0484(8) Uani 1 1 d . . . . .
C10 C -0.0172(2) 0.2755(2) 0.01627(15) 0.0491(8) Uani 1 1 d . . . . .
C11 C -0.0847(2) 0.2750(2) -0.04383(16) 0.0519(8) Uani 1 1 d . . . . .
H11 H -0.0921 0.2262 -0.0845 0.062 Uiso 1 1 calc R U . . .
C12 C -0.1410(2) 0.3407(2) -0.04782(16) 0.0513(8) Uani 1 1 d . . . . .
C13 C -0.1301(2) 0.4151(2) 0.01276(17) 0.0524(8) Uani 1 1 d . . . . .
C14 C -0.0646(2) 0.4152(2) 0.07265(17) 0.0535(9) Uani 1 1 d . . . . .
H14 H -0.0573 0.4641 0.1131 0.064 Uiso 1 1 calc R U . . .
C15 C -0.0083(2) 0.3475(2) 0.07729(16) 0.0500(8) Uani 1 1 d . . . . .
C16 C 0.0575(2) 0.3486(2) 0.14274(15) 0.0492(8) Uani 1 1 d . . . . .
C17 C 0.0627(2) 0.4127(2) 0.20527(16) 0.0540(9) Uani 1 1 d . . . . .
H17 H 0.0248 0.4590 0.2046 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1207(2) 0.4117(2) 0.26847(16) 0.0536(9) Uani 1 1 d . . . . .
C19 C 0.2421(3) 0.3357(3) 0.33398(17) 0.0587(9) Uani 1 1 d . . . . .
C20 C 0.2365(3) 0.2513(3) 0.3530(2) 0.0772(12) Uani 1 1 d . . . . .
H20 H 0.1911 0.1975 0.3239 0.093 Uiso 1 1 calc R U . . .
C21 C 0.2963(3) 0.2441(3) 0.4139(2) 0.0851(13) Uani 1 1 d . . . . .
H21 H 0.2906 0.1865 0.4269 0.102 Uiso 1 1 calc R U . . .
C22 C 0.3639(3) 0.3221(3) 0.45516(19) 0.0743(12) Uani 1 1 d . . . . .
C23 C 0.3704(3) 0.4053(3) 0.4364(2) 0.0753(12) Uani 1 1 d . . . . .
H23 H 0.4174 0.4584 0.4646 0.090 Uiso 1 1 calc R U . . .
C24 C 0.3096(3) 0.4132(3) 0.37708(19) 0.0695(11) Uani 1 1 d . . . . .
H24 H 0.3139 0.4719 0.3657 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4294(4) 0.3185(4) 0.5213(2) 0.0849(13) Uani 1 1 d . . . . .
C26 C 0.2481(3) 0.0256(2) 0.02002(17) 0.0529(8) Uani 1 1 d . . . . .
C27 C 0.2177(3) -0.0709(3) -0.00163(19) 0.0605(9) Uani 1 1 d . . . . .
H27 H 0.1514 -0.0978 -0.0213 0.073 Uiso 1 1 calc R U . . .
C28 C 0.2827(3) -0.1283(3) 0.00515(19) 0.0612(10) Uani 1 1 d . . . . .
H28 H 0.2609 -0.1944 -0.0096 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3794(3) -0.0904(3) 0.03330(19) 0.0580(9) Uani 1 1 d . . . . .
C30 C 0.4101(3) 0.0047(3) 0.05445(19) 0.0612(9) Uani 1 1 d . . . . .
H30 H 0.4767 0.0307 0.0731 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3458(3) 0.0646(3) 0.04927(18) 0.0607(9) Uani 1 1 d . . . . .
H31 H 0.3679 0.1306 0.0653 0.073 Uiso 1 1 calc R U . . .
C32 C 0.4476(3) -0.1538(3) 0.0381(2) 0.0621(10) Uani 1 1 d . . . . .
C33 C 0.1073(3) 0.0197(2) -0.11387(17) 0.0551(9) Uani 1 1 d . . . . .
C34 C 0.0344(3) -0.0569(3) -0.1471(2) 0.0898(14) Uani 1 1 d . . . . .
H34 H -0.0160 -0.0722 -0.1253 0.108 Uiso 1 1 calc R U . . .
C35 C 0.0331(4) -0.1117(3) -0.2113(2) 0.1003(16) Uani 1 1 d . . . . .
H35 H -0.0189 -0.1634 -0.2336 0.120 Uiso 1 1 calc R U . . .
C36 C 0.1055(3) -0.0929(3) -0.2433(2) 0.0718(11) Uani 1 1 d . . . . .
C37 C 0.1780(4) -0.0176(4) -0.2111(2) 0.1038(17) Uani 1 1 d . . . . .
H37 H 0.2282 -0.0032 -0.2333 0.125 Uiso 1 1 calc R U . . .
C38 C 0.1804(3) 0.0390(3) -0.1464(2) 0.0954(16) Uani 1 1 d . . . . .
H38 H 0.2323 0.0909 -0.1245 0.114 Uiso 1 1 calc R U . . .
C39 C 0.1065(4) -0.1535(4) -0.3117(2) 0.0960(16) Uani 1 1 d . . . . .
C40 C -0.2068(3) 0.3352(3) -0.11572(17) 0.0548(9) Uani 1 1 d . . . . .
C41 C -0.2069(3) 0.4143(3) -0.14210(17) 0.0595(9) Uani 1 1 d . . . . .
H41 H -0.1633 0.4714 -0.1172 0.071 Uiso 1 1 calc R U . . .
C42 C -0.2699(3) 0.4100(3) -0.20410(18) 0.0672(11) Uani 1 1 d . . . . .
H42 H -0.2707 0.4646 -0.2209 0.081 Uiso 1 1 calc R U . . .
C43 C -0.3331(3) 0.3248(3) -0.24274(18) 0.0646(10) Uani 1 1 d . . . . .
C44 C -0.3307(3) 0.2451(3) -0.2173(2) 0.0717(11) Uani 1 1 d . . . . .
H44 H -0.3715 0.1870 -0.2433 0.086 Uiso 1 1 calc R U . . .
C45 C -0.2689(3) 0.2509(3) -0.15420(18) 0.0653(10) Uani 1 1 d . . . . .
H45 H -0.2688 0.1966 -0.1368 0.078 Uiso 1 1 calc R U . . .
C46 C -0.4003(3) 0.3200(4) -0.3086(2) 0.0808(13) Uani 1 1 d . . . . .
C47 C -0.1926(2) 0.4834(2) 0.01497(16) 0.0489(8) Uani 1 1 d . . . . .
C48 C -0.1549(3) 0.5797(2) 0.03856(17) 0.0559(9) Uani 1 1 d . . . . .
H48 H -0.0872 0.6015 0.0530 0.067 Uiso 1 1 calc R U . . .
C49 C -0.2131(3) 0.6435(3) 0.04139(18) 0.0580(9) Uani 1 1 d . . . . .
H49 H -0.1856 0.7087 0.0566 0.070 Uiso 1 1 calc R U . . .
C50 C -0.3123(2) 0.6127(2) 0.02189(19) 0.0565(9) Uani 1 1 d . . . . .
C51 C -0.3505(3) 0.5185(3) -0.0006(2) 0.0638(10) Uani 1 1 d . . . . .
H51 H -0.4183 0.4971 -0.0126 0.077 Uiso 1 1 calc R U . . .
C52 C -0.2920(3) 0.4543(2) -0.00604(18) 0.0572(9) Uani 1 1 d . . . . .
H52 H -0.3200 0.3895 -0.0243 0.069 Uiso 1 1 calc R U . . .
C53 C -0.3759(3) 0.6810(3) 0.0271(2) 0.0643(10) Uani 1 1 d . . . . .
C54 C 0.1185(3) 0.4804(3) 0.33240(17) 0.0618(10) Uani 1 1 d . . . . .
C55 C 0.1358(3) 0.5775(3) 0.3374(2) 0.0813(13) Uani 1 1 d . . . . .
H55 H 0.1468 0.5995 0.2984 0.098 Uiso 1 1 calc R U . . .
C56 C 0.1370(4) 0.6406(3) 0.3978(2) 0.0952(15) Uani 1 1 d . . . . .
H56 H 0.1520 0.7057 0.4006 0.114 Uiso 1 1 calc R U . . .
C57 C 0.1173(3) 0.6119(3) 0.4541(2) 0.0805(13) Uani 1 1 d . . . . .
C58 C 0.0978(3) 0.5174(4) 0.4498(2) 0.0899(14) Uani 1 1 d . . . . .
H58 H 0.0824 0.4965 0.4881 0.108 Uiso 1 1 calc R U . . .
C59 C 0.1001(3) 0.4518(3) 0.39010(19) 0.0750(12) Uani 1 1 d . . . . .
H59 H 0.0891 0.3871 0.3889 0.090 Uiso 1 1 calc R U . . .
C60 C 0.1179(4) 0.6799(4) 0.5189(3) 0.0987(16) Uani 1 1 d . . . . .
C73 C 0.5113(5) 0.3162(6) 0.3151(4) 0.122(2) Uani 1 1 d D . . . .
C74 C 0.5065(6) 0.2385(6) 0.3415(4) 0.152(3) Uani 1 1 d D . . . .
H74 H 0.4628 0.1820 0.3152 0.182 Uiso 1 1 calc R U . . .
C75 C 0.5645(7) 0.2408(8) 0.4060(5) 0.193(4) Uani 1 1 d D . . . .
H75 H 0.5606 0.1857 0.4223 0.231 Uiso 1 1 calc R U . . .
C76 C 0.6251(10) 0.3193(11) 0.4448(7) 0.216(7) Uani 1 1 d D . . . .
H76 H 0.6628 0.3206 0.4892 0.260 Uiso 1 1 calc R U . . .
C77 C 0.6326(8) 0.3971(10) 0.4206(7) 0.215(6) Uani 1 1 d D . . . .
H77 H 0.6758 0.4528 0.4490 0.258 Uiso 1 1 calc R U . . .
C78 C 0.5753(6) 0.3988(6) 0.3506(5) 0.163(3) Uani 1 1 d D . . . .
H78 H 0.5825 0.4523 0.3324 0.195 Uiso 1 1 calc R U . . .
C79 C 0.4467(5) 0.3070(7) 0.2457(4) 0.140(3) Uani 1 1 d . . . . .
C80 C 0.4011(8) 0.3809(6) 0.1551(4) 0.210(5) Uani 1 1 d . . . . .
H80A H 0.3333 0.3561 0.1516 0.252 Uiso 1 1 calc R U . . .
H80B H 0.4238 0.3390 0.1205 0.252 Uiso 1 1 calc R U . . .
H80C H 0.4085 0.4433 0.1463 0.252 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXD Version 2013/2 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

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

_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 C25 1.251(5) . ?
O2 C25 1.290(5) . ?
O2 H2O 0.8400 . ?
O3 C32 1.285(4) . ?
O3 H3O 0.8400 . ?
O4 C32 1.234(4) . ?
O5 C39 1.256(6) . ?
O5 H5O 0.8400 . ?
O6 C39 1.247(5) . ?
O7 C46 1.250(5) . ?
O8 C46 1.280(5) . ?
O8 H8O 0.8400 . ?
O9 C53 1.293(4) . ?
O9 H9O 0.8400 . ?
O10 C53 1.237(4) . ?
O11 C60 1.248(6) . ?
O12 C60 1.268(6) . ?
O12 H12O 0.8400 . ?
O13 C79 1.219(8) . ?
O14 C79 1.381(9) . ?
O14 C80 1.392(8) . ?
C1 C2 1.377(4) . ?
C1 C18 1.416(4) . ?
C1 C19 1.488(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 C16 1.404(4) . ?
C3 C4 1.480(4) . ?
C4 C5 1.383(4) . ?
C4 C9 1.417(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 C26 1.497(4) . ?
C7 C8 1.382(4) . ?
C7 C33 1.497(4) . ?
C8 C9 1.408(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.457(4) . ?
C10 C11 1.399(4) . ?
C10 C15 1.423(4) . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.431(4) . ?
C12 C40 1.488(4) . ?
C13 C14 1.383(4) . ?
C13 C47 1.469(4) . ?
C14 C15 1.404(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.467(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C54 1.480(4) . ?
C19 C20 1.390(5) . ?
C19 C24 1.390(5) . ?
C20 C21 1.396(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(6) . ?
C22 C25 1.497(5) . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.386(5) . ?
C26 C31 1.400(5) . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(5) . ?
C29 C32 1.479(5) . ?
C30 C31 1.396(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.374(5) . ?
C33 C38 1.381(5) . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.356(6) . ?
C36 C39 1.488(5) . ?
C37 C38 1.391(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 C41 1.397(5) . ?
C40 C45 1.397(5) . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.412(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(5) . ?
C43 C46 1.468(5) . ?
C44 C45 1.384(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C47 C52 1.391(5) . ?
C47 C48 1.397(4) . ?
C48 C49 1.370(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.370(5) . ?
C50 C53 1.482(5) . ?
C51 C52 1.380(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C54 C59 1.387(5) . ?
C54 C55 1.411(5) . ?
C55 C56 1.371(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(6) . ?
C57 C60 1.476(6) . ?
C58 C59 1.393(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C73 C74 1.376(9) . ?
C73 C78 1.378(8) . ?
C73 C79 1.493(9) . ?
C74 C75 1.396(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.331(14) . ?
C75 H75 0.9500 . ?
C76 C77 1.353(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.502(14) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?

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
C25 O2 H2O 109.5 . . ?
C32 O3 H3O 109.5 . . ?
C39 O5 H5O 109.5 . . ?
C46 O8 H8O 109.5 . . ?
C53 O9 H9O 109.5 . . ?
C60 O12 H12O 109.5 . . ?
C79 O14 C80 117.8(7) . . ?
C2 C1 C18 118.5(3) . . ?
C2 C1 C19 118.7(3) . . ?
C18 C1 C19 122.9(3) . . ?
C1 C2 C3 123.2(3) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C16 118.7(3) . . ?
C2 C3 C4 120.8(3) . . ?
C16 C3 C4 120.4(3) . . ?
C5 C4 C9 118.5(3) . . ?
C5 C4 C3 122.4(3) . . ?
C9 C4 C3 119.1(3) . . ?
C4 C5 C6 123.5(3) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 C26 118.5(3) . . ?
C7 C6 C26 123.0(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C33 117.7(3) . . ?
C6 C7 C33 123.0(3) . . ?
C7 C8 C9 122.9(3) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C10 122.2(3) . . ?
C4 C9 C10 120.2(3) . . ?
C11 C10 C15 117.4(3) . . ?
C11 C10 C9 122.4(3) . . ?
C15 C10 C9 120.0(3) . . ?
C12 C11 C10 124.1(3) . . ?
C12 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 C40 119.0(3) . . ?
C13 C12 C40 122.2(3) . . ?
C14 C13 C12 117.5(3) . . ?
C14 C13 C47 119.9(3) . . ?
C12 C13 C47 122.2(3) . . ?
C13 C14 C15 124.0(3) . . ?
C13 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C14 C15 C10 118.2(3) . . ?
C14 C15 C16 122.0(3) . . ?
C10 C15 C16 119.8(3) . . ?
C17 C16 C3 118.2(3) . . ?
C17 C16 C15 122.0(3) . . ?
C3 C16 C15 119.8(3) . . ?
C18 C17 C16 122.9(3) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C1 118.4(3) . . ?
C17 C18 C54 118.8(3) . . ?
C1 C18 C54 122.7(3) . . ?
C20 C19 C24 118.3(3) . . ?
C20 C19 C1 120.9(3) . . ?
C24 C19 C1 120.7(3) . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 C25 118.7(4) . . ?
C21 C22 C25 121.4(4) . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
O1 C25 O2 124.1(4) . . ?
O1 C25 C22 118.7(4) . . ?
O2 C25 C22 117.2(4) . . ?
C27 C26 C31 119.3(3) . . ?
C27 C26 C6 120.8(3) . . ?
C31 C26 C6 119.8(3) . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 C32 121.5(3) . . ?
C28 C29 C32 119.1(3) . . ?
C29 C30 C31 121.5(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 118.8(3) . . ?
C30 C31 H31 120.6 . . ?
C26 C31 H31 120.6 . . ?
O4 C32 O3 122.3(3) . . ?
O4 C32 C29 121.1(4) . . ?
O3 C32 C29 116.7(3) . . ?
C34 C33 C38 117.9(3) . . ?
C34 C33 C7 122.2(3) . . ?
C38 C33 C7 119.9(3) . . ?
C33 C34 C35 121.1(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 118.5(4) . . ?
C37 C36 C39 120.0(4) . . ?
C35 C36 C39 121.4(4) . . ?
C36 C37 C38 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C37 120.0(4) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
O6 C39 O5 122.4(4) . . ?
O6 C39 C36 118.2(5) . . ?
O5 C39 C36 119.4(4) . . ?
C41 C40 C45 119.1(3) . . ?
C41 C40 C12 120.4(3) . . ?
C45 C40 C12 120.5(3) . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 C46 120.5(4) . . ?
C42 C43 C46 120.5(4) . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C40 120.9(4) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
O7 C46 O8 123.8(4) . . ?
O7 C46 C43 120.7(4) . . ?
O8 C46 C43 115.6(4) . . ?
C52 C47 C48 117.4(3) . . ?
C52 C47 C13 121.0(3) . . ?
C48 C47 C13 121.6(3) . . ?
C49 C48 C47 121.7(3) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 119.2(3) . . ?
C51 C50 C53 120.4(3) . . ?
C49 C50 C53 120.3(3) . . ?
C50 C51 C52 120.9(3) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 120.8(3) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
O10 C53 O9 122.0(3) . . ?
O10 C53 C50 122.7(3) . . ?
O9 C53 C50 115.3(3) . . ?
C59 C54 C55 117.3(4) . . ?
C59 C54 C18 121.2(4) . . ?
C55 C54 C18 121.5(3) . . ?
C56 C55 C54 120.8(4) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C57 C56 C55 121.5(5) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C56 C57 C58 118.6(4) . . ?
C56 C57 C60 121.4(5) . . ?
C58 C57 C60 120.0(5) . . ?
C57 C58 C59 121.2(4) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C54 C59 C58 120.5(4) . . ?
C54 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
O11 C60 O12 122.7(5) . . ?
O11 C60 C57 120.8(5) . . ?
O12 C60 C57 116.5(5) . . ?
C74 C73 C78 121.2(8) . . ?
C74 C73 C79 117.7(8) . . ?
C78 C73 C79 121.1(9) . . ?
C73 C74 C75 121.4(9) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C76 C75 C74 120.9(11) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C77 119.6(15) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C76 C77 C78 122.4(13) . . ?
C76 C77 H77 118.8 . . ?
C78 C77 H77 118.8 . . ?
C73 C78 C77 114.3(9) . . ?
C73 C78 H78 122.8 . . ?
C77 C78 H78 122.8 . . ?
O13 C79 O14 120.4(8) . . ?
O13 C79 C73 124.3(9) . . ?
O14 C79 C73 115.2(8) . . ?
O14 C80 H80A 109.5 . . ?
O14 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O14 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C3 0.4(6) . . . . ?
C19 C1 C2 C3 -179.1(3) . . . . ?
C1 C2 C3 C16 -2.4(6) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C2 C3 C4 C5 -9.5(5) . . . . ?
C16 C3 C4 C5 172.8(3) . . . . ?
C2 C3 C4 C9 170.5(3) . . . . ?
C16 C3 C4 C9 -7.2(5) . . . . ?
C9 C4 C5 C6 -1.9(5) . . . . ?
C3 C4 C5 C6 178.1(3) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C4 C5 C6 C26 -177.7(3) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C26 C6 C7 C8 178.3(3) . . . . ?
C5 C6 C7 C33 173.4(3) . . . . ?
C26 C6 C7 C33 -7.5(6) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C33 C7 C8 C9 -173.8(3) . . . . ?
C7 C8 C9 C4 -1.2(5) . . . . ?
C7 C8 C9 C10 174.9(3) . . . . ?
C5 C4 C9 C8 1.7(5) . . . . ?
C3 C4 C9 C8 -178.3(3) . . . . ?
C5 C4 C9 C10 -174.4(3) . . . . ?
C3 C4 C9 C10 5.6(5) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
C4 C9 C10 C11 178.0(3) . . . . ?
C8 C9 C10 C15 -174.9(3) . . . . ?
C4 C9 C10 C15 1.0(5) . . . . ?
C15 C10 C11 C12 1.5(5) . . . . ?
C9 C10 C11 C12 -175.5(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C10 C11 C12 C40 177.0(3) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C40 C12 C13 C14 -177.9(3) . . . . ?
C11 C12 C13 C47 -174.7(3) . . . . ?
C40 C12 C13 C47 8.8(5) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C47 C13 C14 C15 173.8(3) . . . . ?
C13 C14 C15 C10 1.7(5) . . . . ?
C13 C14 C15 C16 -177.6(3) . . . . ?
C11 C10 C15 C14 -2.5(5) . . . . ?
C9 C10 C15 C14 174.6(3) . . . . ?
C11 C10 C15 C16 176.8(3) . . . . ?
C9 C10 C15 C16 -6.2(5) . . . . ?
C2 C3 C16 C17 3.2(5) . . . . ?
C4 C3 C16 C17 -179.0(3) . . . . ?
C2 C3 C16 C15 -175.6(3) . . . . ?
C4 C3 C16 C15 2.2(5) . . . . ?
C14 C15 C16 C17 5.0(5) . . . . ?
C10 C15 C16 C17 -174.3(3) . . . . ?
C14 C15 C16 C3 -176.2(3) . . . . ?
C10 C15 C16 C3 4.5(5) . . . . ?
C3 C16 C17 C18 -2.4(5) . . . . ?
C15 C16 C17 C18 176.4(3) . . . . ?
C16 C17 C18 C1 0.5(5) . . . . ?
C16 C17 C18 C54 -177.8(3) . . . . ?
C2 C1 C18 C17 0.5(5) . . . . ?
C19 C1 C18 C17 -180.0(3) . . . . ?
C2 C1 C18 C54 178.7(4) . . . . ?
C19 C1 C18 C54 -1.8(6) . . . . ?
C2 C1 C19 C20 -53.2(5) . . . . ?
C18 C1 C19 C20 127.3(4) . . . . ?
C2 C1 C19 C24 126.9(4) . . . . ?
C18 C1 C19 C24 -52.6(5) . . . . ?
C24 C19 C20 C21 0.4(6) . . . . ?
C1 C19 C20 C21 -179.4(4) . . . . ?
C19 C20 C21 C22 -1.6(7) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
C20 C21 C22 C25 179.6(4) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C25 C22 C23 C24 -177.9(4) . . . . ?
C22 C23 C24 C19 -1.9(6) . . . . ?
C20 C19 C24 C23 1.3(6) . . . . ?
C1 C19 C24 C23 -178.9(4) . . . . ?
C23 C22 C25 O1 4.3(7) . . . . ?
C21 C22 C25 O1 -174.3(5) . . . . ?
C23 C22 C25 O2 -178.3(4) . . . . ?
C21 C22 C25 O2 3.1(7) . . . . ?
C5 C6 C26 C27 126.2(4) . . . . ?
C7 C6 C26 C27 -52.9(5) . . . . ?
C5 C6 C26 C31 -50.5(5) . . . . ?
C7 C6 C26 C31 130.4(4) . . . . ?
C31 C26 C27 C28 -0.3(5) . . . . ?
C6 C26 C27 C28 -177.0(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C27 C28 C29 C32 -178.3(3) . . . . ?
C28 C29 C30 C31 1.0(5) . . . . ?
C32 C29 C30 C31 179.3(3) . . . . ?
C29 C30 C31 C26 -1.7(5) . . . . ?
C27 C26 C31 C30 1.3(5) . . . . ?
C6 C26 C31 C30 178.1(3) . . . . ?
C30 C29 C32 O4 178.9(4) . . . . ?
C28 C29 C32 O4 -2.8(6) . . . . ?
C30 C29 C32 O3 0.0(5) . . . . ?
C28 C29 C32 O3 178.3(3) . . . . ?
C8 C7 C33 C34 -72.8(5) . . . . ?
C6 C7 C33 C34 112.9(5) . . . . ?
C8 C7 C33 C38 106.8(4) . . . . ?
C6 C7 C33 C38 -67.4(5) . . . . ?
C38 C33 C34 C35 -1.2(7) . . . . ?
C7 C33 C34 C35 178.5(4) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C34 C35 C36 C37 -1.3(8) . . . . ?
C34 C35 C36 C39 178.0(5) . . . . ?
C35 C36 C37 C38 1.0(8) . . . . ?
C39 C36 C37 C38 -178.3(5) . . . . ?
C34 C33 C38 C37 0.8(7) . . . . ?
C7 C33 C38 C37 -178.8(4) . . . . ?
C36 C37 C38 C33 -0.8(8) . . . . ?
C37 C36 C39 O6 169.8(6) . . . . ?
C35 C36 C39 O6 -9.5(8) . . . . ?
C37 C36 C39 O5 -11.5(8) . . . . ?
C35 C36 C39 O5 169.2(5) . . . . ?
C11 C12 C40 C41 -129.8(4) . . . . ?
C13 C12 C40 C41 46.6(5) . . . . ?
C11 C12 C40 C45 49.9(5) . . . . ?
C13 C12 C40 C45 -133.7(4) . . . . ?
C45 C40 C41 C42 2.3(5) . . . . ?
C12 C40 C41 C42 -178.1(3) . . . . ?
C40 C41 C42 C43 -1.9(6) . . . . ?
C41 C42 C43 C44 -0.1(6) . . . . ?
C41 C42 C43 C46 179.8(4) . . . . ?
C42 C43 C44 C45 1.7(6) . . . . ?
C46 C43 C44 C45 -178.2(4) . . . . ?
C43 C44 C45 C40 -1.4(6) . . . . ?
C41 C40 C45 C44 -0.6(6) . . . . ?
C12 C40 C45 C44 179.7(3) . . . . ?
C44 C43 C46 O7 -4.2(7) . . . . ?
C42 C43 C46 O7 175.9(4) . . . . ?
C44 C43 C46 O8 175.5(4) . . . . ?
C42 C43 C46 O8 -4.4(6) . . . . ?
C14 C13 C47 C52 -123.4(4) . . . . ?
C12 C13 C47 C52 49.7(5) . . . . ?
C14 C13 C47 C48 56.1(5) . . . . ?
C12 C13 C47 C48 -130.7(4) . . . . ?
C52 C47 C48 C49 0.3(5) . . . . ?
C13 C47 C48 C49 -179.3(3) . . . . ?
C47 C48 C49 C50 1.4(5) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C48 C49 C50 C53 177.8(3) . . . . ?
C49 C50 C51 C52 -1.9(6) . . . . ?
C53 C50 C51 C52 179.6(4) . . . . ?
C50 C51 C52 C47 3.7(6) . . . . ?
C48 C47 C52 C51 -2.8(5) . . . . ?
C13 C47 C52 C51 176.7(3) . . . . ?
C51 C50 C53 O10 177.3(4) . . . . ?
C49 C50 C53 O10 -1.1(6) . . . . ?
C51 C50 C53 O9 -3.2(5) . . . . ?
C49 C50 C53 O9 178.4(4) . . . . ?
C17 C18 C54 C59 125.8(4) . . . . ?
C1 C18 C54 C59 -52.4(5) . . . . ?
C17 C18 C54 C55 -54.8(5) . . . . ?
C1 C18 C54 C55 127.1(4) . . . . ?
C59 C54 C55 C56 1.9(6) . . . . ?
C18 C54 C55 C56 -177.6(4) . . . . ?
C54 C55 C56 C57 -3.1(7) . . . . ?
C55 C56 C57 C58 1.3(8) . . . . ?
C55 C56 C57 C60 -179.5(5) . . . . ?
C56 C57 C58 C59 1.5(7) . . . . ?
C60 C57 C58 C59 -177.7(4) . . . . ?
C55 C54 C59 C58 0.9(6) . . . . ?
C18 C54 C59 C58 -179.6(4) . . . . ?
C57 C58 C59 C54 -2.6(7) . . . . ?
C56 C57 C60 O11 -11.0(8) . . . . ?
C58 C57 C60 O11 168.2(5) . . . . ?
C56 C57 C60 O12 169.5(6) . . . . ?
C58 C57 C60 O12 -11.3(8) . . . . ?
C78 C73 C74 C75 1.7(12) . . . . ?
C79 C73 C74 C75 179.9(7) . . . . ?
C73 C74 C75 C76 1.4(15) . . . . ?
C74 C75 C76 C77 -2(2) . . . . ?
C75 C76 C77 C78 0(2) . . . . ?
C74 C73 C78 C77 -3.7(11) . . . . ?
C79 C73 C78 C77 178.2(7) . . . . ?
C76 C77 C78 C73 3.2(17) . . . . ?
C80 O14 C79 O13 -0.9(11) . . . . ?
C80 O14 C79 C73 175.8(7) . . . . ?
C74 C73 C79 O13 -3.0(10) . . . . ?
C78 C73 C79 O13 175.2(7) . . . . ?
C74 C73 C79 O14 -179.6(6) . . . . ?
C78 C73 C79 O14 -1.4(9) . . . . ?

#==============================================================================
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
O2 H2O O7 . . 1_656 2.680(4) 0.840 1.866 162.8 no
O3 H3O O10 . . 1_645 2.668(4) 0.840 1.850 164.2 no
O5 H5O O11 . . 1_544 2.686(5) 0.840 1.867 164.5 no
O8 H8O O1 . . 1_454 2.569(4) 0.840 1.740 168.7 no
O9 H9O O4 . . 1_465 2.581(4) 0.840 1.754 167.7 no
O12 H12O O6 . . 1_566 2.662(6) 0.840 1.897 150.8 no

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




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 0.016 0.004 0.500 1844 577 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamid, methyl benzoate'
####################################################################### 
# 
# 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_1_2D2
_database_code_depnum_ccdc_archive 'CCDC 1424090'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C120 H72 O24'
_chemical_formula_moiety         '2(C60 H36 O12)'
_chemical_formula_weight         1897.87
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.4431(3)
_cell_length_b                   20.9868(4)
_cell_length_c                   28.0527(6)
_cell_angle_alpha                103.3620(13)
_cell_angle_beta                 98.9655(11)
_cell_angle_gamma                105.8050(10)
_cell_volume                     8275.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    87842
_cell_measurement_theta_min      13.07
_cell_measurement_theta_max      0.43
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    0.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      273
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87842
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_theta_max         26.150
_diffrn_reflns_theta_min         0.864
_diffrn_reflns_theta_full        26.150
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             22359
_reflns_number_gt                14878
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.1273
_refine_ls_wR_factor_ref         0.3890
_refine_ls_wR_factor_gt          0.3619
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22359
_refine_ls_number_parameters     1297
_refine_ls_goodness_of_fit_ref   1.489
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] 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_diff_density_max         0.63
_refine_diff_density_min         -0.46
_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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5148(3) 0.1969(2) 0.1469(2) 0.1426(19) Uani 1 1 d . . . . .
H1O H 0.4840 0.1568 0.1430 0.171 Uiso 1 1 calc R U . . .
O2 O 0.6280(2) 0.16174(19) 0.1781(2) 0.1350(18) Uani 1 1 d . . . . .
O3 O 0.6375(2) 0.5453(2) 0.38900(14) 0.1016(12) Uani 1 1 d . . . . .
O4 O 0.5477(3) 0.5676(3) 0.33195(15) 0.154(2) Uani 1 1 d . . . . .
H4O H 0.5166 0.5672 0.3531 0.185 Uiso 1 1 calc R U . . .
O5 O 1.0146(3) 1.04709(18) 0.32875(16) 0.1241(16) Uani 1 1 d . . . . .
H5O H 1.0225 1.0850 0.3482 0.149 Uiso 1 1 calc R U . . .
O6 O 1.1607(3) 1.0706(2) 0.36788(19) 0.1395(18) Uani 1 1 d . . . . .
O7 O 1.4020(3) 1.0750(2) 0.1435(2) 0.1460(19) Uani 1 1 d . . . . .
O8 O 1.5168(3) 1.03929(19) 0.1721(2) 0.1365(18) Uani 1 1 d . . . . .
H8O H 1.5472 1.0770 0.1704 0.164 Uiso 1 1 calc R U . . .
O9 O 1.5202(2) 0.5534(2) -0.05191(13) 0.1181(15) Uani 1 1 d . . . . .
H9O H 1.5524 0.5548 -0.0725 0.142 Uiso 1 1 calc R U . . .
O10 O 1.4097(2) 0.5045(2) -0.12129(14) 0.1018(12) Uani 1 1 d . . . . .
O11 O 1.0190(3) 0.15416(18) -0.09666(17) 0.1259(17) Uani 1 1 d . . . . .
O12 O 1.1642(3) 0.17813(17) -0.05662(16) 0.1244(16) Uani 1 1 d . . . . .
H12O H 1.1578 0.1406 -0.0762 0.149 Uiso 1 1 calc R U . . .
O13 O 0.9802(3) 0.82988(17) 0.61734(15) 0.1088(13) Uani 1 1 d . . . . .
O14 O 0.8377(3) 0.81209(19) 0.57485(17) 0.1368(18) Uani 1 1 d . . . . .
H14O H 0.8415 0.8456 0.5979 0.164 Uiso 1 1 calc R U . . .
O15 O 0.5733(3) 0.4484(3) 0.61248(15) 0.143(2) Uani 1 1 d . . . . .
O16 O 0.4701(2) 0.4392(3) 0.54615(14) 0.1181(15) Uani 1 1 d . . . . .
H16O H 0.4377 0.4392 0.5667 0.142 Uiso 1 1 calc R U . . .
O17 O 0.4738(3) -0.0382(2) 0.3039(2) 0.1451(19) Uani 1 1 d . . . . .
H17O H 0.4438 -0.0737 0.3090 0.174 Uiso 1 1 calc R U . . .
O18 O 0.5866(4) -0.0606(3) 0.3487(3) 0.186(3) Uani 1 1 d . . . . .
O19 O 0.8394(3) -0.0586(2) 0.11314(19) 0.144(2) Uani 1 1 d . . . . .
O20 O 0.9885(3) -0.02951(18) 0.14993(17) 0.1281(16) Uani 1 1 d . . . . .
H20O H 0.9830 -0.0661 0.1294 0.154 Uiso 1 1 calc R U . . .
O21 O 1.3677(2) 0.4592(2) 0.11324(14) 0.1118(14) Uani 1 1 d . . . . .
O22 O 1.4773(2) 0.4979(3) 0.18157(14) 0.144(2) Uani 1 1 d . . . . .
H22O H 1.5092 0.5025 0.1610 0.173 Uiso 1 1 calc R U . . .
O23 O 1.4613(4) 0.8302(3) 0.3581(3) 0.207(3) Uani 1 1 d . . . . .
H23O H 1.4912 0.8674 0.3552 0.249 Uiso 1 1 calc R U . . .
O24 O 1.3636(3) 0.83880(19) 0.2975(2) 0.1258(16) Uani 1 1 d . . . . .
C1 C 0.9207(2) 0.46992(16) 0.14920(14) 0.0536(10) Uani 1 1 d . . . . .
H1 H 0.9209 0.4276 0.1296 0.064 Uiso 1 1 calc R U . . .
C2 C 0.8604(2) 0.46961(17) 0.18071(14) 0.0499(9) Uani 1 1 d . . . . .
C3 C 0.8595(2) 0.53332(17) 0.21086(14) 0.0516(9) Uani 1 1 d . . . . .
C4 C 0.9186(2) 0.59385(17) 0.20651(14) 0.0557(10) Uani 1 1 d . . . . .
H4 H 0.9170 0.6359 0.2256 0.067 Uiso 1 1 calc R U . . .
C5 C 0.9805(2) 0.59462(16) 0.17473(13) 0.0476(9) Uani 1 1 d . . . . .
C6 C 1.0445(2) 0.65891(16) 0.17280(14) 0.0501(9) Uani 1 1 d . . . . .
C7 C 1.0437(3) 0.72375(17) 0.19991(15) 0.0612(11) Uani 1 1 d . . . . .
H7 H 0.9985 0.7249 0.2182 0.073 Uiso 1 1 calc R U . . .
C8 C 1.1051(3) 0.78570(17) 0.20122(15) 0.0592(11) Uani 1 1 d . . . . .
C9 C 1.1727(3) 0.78391(16) 0.17235(15) 0.0571(10) Uani 1 1 d . . . . .
C10 C 1.1733(2) 0.72037(16) 0.14453(15) 0.0559(10) Uani 1 1 d . . . . .
H10 H 1.2172 0.7195 0.1254 0.067 Uiso 1 1 calc R U . . .
C11 C 1.1112(2) 0.65714(16) 0.14379(13) 0.0480(9) Uani 1 1 d . . . . .
C12 C 1.1101(2) 0.59132(16) 0.11175(14) 0.0477(9) Uani 1 1 d . . . . .
C13 C 1.1713(2) 0.58689(17) 0.08024(14) 0.0546(10) Uani 1 1 d . . . . .
H13 H 1.2152 0.6276 0.0808 0.065 Uiso 1 1 calc R U . . .
C14 C 1.1704(2) 0.52628(17) 0.04871(14) 0.0519(9) Uani 1 1 d . . . . .
C15 C 1.1032(2) 0.46421(17) 0.04658(14) 0.0511(9) Uani 1 1 d . . . . .
C16 C 1.0415(2) 0.46770(16) 0.07751(14) 0.0533(10) Uani 1 1 d . . . . .
H16 H 0.9964 0.4270 0.0759 0.064 Uiso 1 1 calc R U . . .
C17 C 1.0438(2) 0.52936(15) 0.11083(14) 0.0470(9) Uani 1 1 d . . . . .
C18 C 0.9817(2) 0.53036(16) 0.14509(13) 0.0471(9) Uani 1 1 d . . . . .
C19 C 0.7939(2) 0.40271(17) 0.17883(15) 0.0546(10) Uani 1 1 d . . . . .
C20 C 0.6999(3) 0.3912(2) 0.1657(2) 0.0906(15) Uani 1 1 d . . . . .
H20 H 0.6787 0.4272 0.1609 0.109 Uiso 1 1 calc R U . . .
C21 C 0.6372(3) 0.3279(2) 0.1598(2) 0.0963(17) Uani 1 1 d . . . . .
H21 H 0.5742 0.3203 0.1488 0.116 Uiso 1 1 calc R U . . .
C22 C 0.6686(3) 0.2746(2) 0.17031(19) 0.0741(13) Uani 1 1 d . . . . .
C23 C 0.7589(3) 0.2881(2) 0.1872(2) 0.0995(18) Uani 1 1 d . . . . .
H23 H 0.7803 0.2543 0.1964 0.119 Uiso 1 1 calc R U . . .
C24 C 0.8215(3) 0.3516(2) 0.1914(2) 0.0949(17) Uani 1 1 d . . . . .
H24 H 0.8843 0.3594 0.2031 0.114 Uiso 1 1 calc R U . . .
C25 C 0.6011(4) 0.2056(2) 0.1641(2) 0.0914(16) Uani 1 1 d . . . . .
C26 C 0.7984(2) 0.53876(18) 0.24604(14) 0.0508(9) Uani 1 1 d . . . . .
C27 C 0.7308(3) 0.5708(3) 0.23882(19) 0.0909(15) Uani 1 1 d . . . . .
H27 H 0.7251 0.5893 0.2119 0.109 Uiso 1 1 calc R U . . .
C28 C 0.6720(3) 0.5752(3) 0.2715(2) 0.0989(17) Uani 1 1 d . . . . .
H28 H 0.6254 0.5947 0.2656 0.119 Uiso 1 1 calc R U . . .
C29 C 0.6839(3) 0.5501(2) 0.31321(15) 0.0667(12) Uani 1 1 d . . . . .
C30 C 0.7548(3) 0.5263(3) 0.32282(17) 0.0811(14) Uani 1 1 d . . . . .
H30 H 0.7675 0.5146 0.3526 0.097 Uiso 1 1 calc R U . . .
C31 C 0.8096(3) 0.5189(3) 0.28812(19) 0.0872(15) Uani 1 1 d . . . . .
H31 H 0.8559 0.4994 0.2944 0.105 Uiso 1 1 calc R U . . .
C32 C 0.6205(3) 0.5536(3) 0.3473(2) 0.0797(14) Uani 1 1 d . . . . .
C33 C 1.1018(3) 0.85036(18) 0.23434(16) 0.0657(12) Uani 1 1 d . . . . .
C34 C 1.1769(3) 0.8940(2) 0.27198(19) 0.0840(15) Uani 1 1 d . . . . .
H34 H 1.2322 0.8840 0.2754 0.101 Uiso 1 1 calc R U . . .
C35 C 1.1716(4) 0.9514(2) 0.3043(2) 0.0957(17) Uani 1 1 d . . . . .
H35 H 1.2229 0.9791 0.3301 0.115 Uiso 1 1 calc R U . . .
C36 C 1.0926(3) 0.9692(2) 0.2996(2) 0.0859(15) Uani 1 1 d . . . . .
C37 C 1.0160(4) 0.9270(2) 0.2626(2) 0.1003(18) Uani 1 1 d . . . . .
H37 H 0.9613 0.9379 0.2593 0.120 Uiso 1 1 calc R U . . .
C38 C 1.0209(3) 0.8678(2) 0.2300(2) 0.0865(15) Uani 1 1 d . . . . .
H38 H 0.9691 0.8393 0.2049 0.104 Uiso 1 1 calc R U . . .
C39 C 1.0891(4) 1.0332(2) 0.3339(2) 0.0984(18) Uani 1 1 d . . . . .
C40 C 1.2394(3) 0.84813(17) 0.16924(16) 0.0630(11) Uani 1 1 d . . . . .
C41 C 1.3339(3) 0.8594(2) 0.18100(19) 0.0779(13) Uani 1 1 d . . . . .
H41 H 1.3562 0.8271 0.1920 0.093 Uiso 1 1 calc R U . . .
C42 C 1.3952(3) 0.9182(2) 0.1765(2) 0.0886(15) Uani 1 1 d . . . . .
H42 H 1.4583 0.9246 0.1839 0.106 Uiso 1 1 calc R U . . .
C43 C 1.3642(3) 0.9671(2) 0.1614(2) 0.0810(14) Uani 1 1 d . . . . .
C44 C 1.2717(3) 0.9560(2) 0.1495(2) 0.0973(17) Uani 1 1 d . . . . .
H44 H 1.2501 0.9888 0.1386 0.117 Uiso 1 1 calc R U . . .
C45 C 1.2091(3) 0.8975(2) 0.1529(2) 0.0846(14) Uani 1 1 d . . . . .
H45 H 1.1461 0.8911 0.1443 0.102 Uiso 1 1 calc R U . . .
C46 C 1.4308(4) 1.0311(2) 0.1586(2) 0.0955(17) Uani 1 1 d . . . . .
C47 C 1.2377(3) 0.52726(18) 0.01603(14) 0.0543(10) Uani 1 1 d . . . . .
C48 C 1.2092(3) 0.4994(2) -0.03635(15) 0.0642(11) Uani 1 1 d . . . . .
H48 H 1.1464 0.4797 -0.0517 0.077 Uiso 1 1 calc R U . . .
C49 C 1.2734(3) 0.5008(2) -0.06535(16) 0.0687(12) Uani 1 1 d . . . . .
H49 H 1.2536 0.4819 -0.1001 0.082 Uiso 1 1 calc R U . . .
C50 C 1.3669(3) 0.5302(2) -0.04329(16) 0.0659(11) Uani 1 1 d . . . . .
C51 C 1.3948(3) 0.5587(2) 0.00750(17) 0.0758(13) Uani 1 1 d . . . . .
H51 H 1.4577 0.5789 0.0224 0.091 Uiso 1 1 calc R U . . .
C52 C 1.3320(3) 0.5584(2) 0.03743(16) 0.0699(12) Uani 1 1 d . . . . .
H52 H 1.3526 0.5791 0.0720 0.084 Uiso 1 1 calc R U . . .
C53 C 1.4352(3) 0.5300(2) -0.07482(19) 0.0743(13) Uani 1 1 d . . . . .
C54 C 1.0999(2) 0.39474(17) 0.01600(14) 0.0524(9) Uani 1 1 d . . . . .
C55 C 1.0191(3) 0.34931(19) -0.01821(16) 0.0678(12) Uani 1 1 d . . . . .
H55 H 0.9666 0.3628 -0.0231 0.081 Uiso 1 1 calc R U . . .
C56 C 1.0163(3) 0.2846(2) -0.04483(18) 0.0784(14) Uani 1 1 d . . . . .
H56 H 0.9624 0.2550 -0.0680 0.094 Uiso 1 1 calc R U . . .
C57 C 1.0934(3) 0.2635(2) -0.03724(16) 0.0691(12) Uani 1 1 d . . . . .
C58 C 1.1738(3) 0.3081(2) -0.00379(17) 0.0702(12) Uani 1 1 d . . . . .
H58 H 1.2262 0.2945 0.0012 0.084 Uiso 1 1 calc R U . . .
C59 C 1.1761(3) 0.37394(18) 0.02256(15) 0.0623(11) Uani 1 1 d . . . . .
H59 H 1.2305 0.4041 0.0450 0.075 Uiso 1 1 calc R U . . .
C60 C 1.0899(3) 0.1941(2) -0.0660(2) 0.0876(16) Uani 1 1 d . . . . .
C61 C 0.9531(2) 0.47372(15) 0.38746(13) 0.0452(9) Uani 1 1 d . . . . .
C62 C 0.9569(2) 0.53219(16) 0.42486(14) 0.0503(9) Uani 1 1 d . . . . .
H62 H 1.0041 0.5733 0.4296 0.060 Uiso 1 1 calc R U . . .
C63 C 0.8941(2) 0.53213(17) 0.45520(14) 0.0500(9) Uani 1 1 d . . . . .
C64 C 0.8229(2) 0.46878(17) 0.44775(13) 0.0511(9) Uani 1 1 d . . . . .
C65 C 0.8195(2) 0.41099(16) 0.41170(14) 0.0527(10) Uani 1 1 d . . . . .
H65 H 0.7725 0.3699 0.4071 0.063 Uiso 1 1 calc R U . . .
C66 C 0.8836(2) 0.41106(16) 0.38164(14) 0.0483(9) Uani 1 1 d . . . . .
C67 C 0.8818(2) 0.34715(16) 0.34569(14) 0.0520(10) Uani 1 1 d . . . . .
C68 C 0.8183(3) 0.28340(16) 0.34112(15) 0.0593(11) Uani 1 1 d . . . . .
H68 H 0.7725 0.2824 0.3592 0.071 Uiso 1 1 calc R U . . .
C69 C 0.8196(3) 0.22150(17) 0.31119(16) 0.0601(11) Uani 1 1 d . . . . .
C70 C 0.8888(3) 0.22331(17) 0.28250(16) 0.0615(11) Uani 1 1 d . . . . .
C71 C 0.9499(3) 0.28630(17) 0.28637(15) 0.0593(11) Uani 1 1 d . . . . .
H71 H 0.9951 0.2874 0.2679 0.071 Uiso 1 1 calc R U . . .
C72 C 0.9487(2) 0.34935(16) 0.31646(13) 0.0491(9) Uani 1 1 d . . . . .
C73 C 1.0133(2) 0.41583(16) 0.31870(13) 0.0472(9) Uani 1 1 d . . . . .
C74 C 1.0743(2) 0.42067(17) 0.28599(15) 0.0571(10) Uani 1 1 d . . . . .
H74 H 1.0731 0.3804 0.2631 0.069 Uiso 1 1 calc R U . . .
C75 C 1.1355(2) 0.48257(17) 0.28664(13) 0.0513(9) Uani 1 1 d . . . . .
C76 C 1.1380(2) 0.54368(17) 0.32147(14) 0.0505(9) Uani 1 1 d . . . . .
C77 C 1.0789(2) 0.53912(16) 0.35367(14) 0.0507(9) Uani 1 1 d . . . . .
H77 H 1.0807 0.5796 0.3766 0.061 Uiso 1 1 calc R U . . .
C78 C 1.0168(2) 0.47678(15) 0.35353(13) 0.0448(9) Uani 1 1 d . . . . .
C79 C 0.8981(3) 0.59808(17) 0.48995(14) 0.0539(10) Uani 1 1 d . . . . .
C80 C 0.9767(3) 0.6393(2) 0.52702(16) 0.0648(11) Uani 1 1 d . . . . .
H80 H 1.0279 0.6242 0.5314 0.078 Uiso 1 1 calc R U . . .
C81 C 0.9802(3) 0.7026(2) 0.55773(17) 0.0742(13) Uani 1 1 d . . . . .
H81 H 1.0333 0.7291 0.5827 0.089 Uiso 1 1 calc R U . . .
C82 C 0.9066(3) 0.7260(2) 0.55144(17) 0.0739(13) Uani 1 1 d . . . . .
C83 C 0.8274(3) 0.6855(2) 0.51509(18) 0.0797(14) Uani 1 1 d . . . . .
H83 H 0.7764 0.7009 0.5111 0.096 Uiso 1 1 calc R U . . .
C84 C 0.8232(3) 0.6226(2) 0.48478(16) 0.0699(12) Uani 1 1 d . . . . .
H84 H 0.7694 0.5960 0.4604 0.084 Uiso 1 1 calc R U . . .
C85 C 0.9100(4) 0.7941(2) 0.5834(2) 0.0934(17) Uani 1 1 d . . . . .
C86 C 0.7530(3) 0.46350(18) 0.47901(15) 0.0556(10) Uani 1 1 d . . . . .
C87 C 0.6600(3) 0.4371(2) 0.45583(16) 0.0687(12) Uani 1 1 d . . . . .
H87 H 0.6413 0.4227 0.4208 0.082 Uiso 1 1 calc R U . . .
C88 C 0.5935(3) 0.4318(3) 0.48491(18) 0.0796(13) Uani 1 1 d . . . . .
H88 H 0.5309 0.4155 0.4692 0.095 Uiso 1 1 calc R U . . .
C89 C 0.6208(3) 0.4506(2) 0.53661(17) 0.0691(12) Uani 1 1 d . . . . .
C90 C 0.7139(3) 0.4752(2) 0.55971(16) 0.0681(11) Uani 1 1 d . . . . .
H90 H 0.7323 0.4873 0.5946 0.082 Uiso 1 1 calc R U . . .
C91 C 0.7800(3) 0.4822(2) 0.53187(15) 0.0611(11) Uani 1 1 d . . . . .
H91 H 0.8425 0.4993 0.5480 0.073 Uiso 1 1 calc R U . . .
C92 C 0.5517(3) 0.4473(3) 0.5679(2) 0.0875(15) Uani 1 1 d . . . . .
C93 C 0.7529(3) 0.15616(18) 0.31207(18) 0.0725(13) Uani 1 1 d . . . . .
C94 C 0.6580(3) 0.1439(2) 0.2978(2) 0.0947(16) Uani 1 1 d . . . . .
H94 H 0.6365 0.1759 0.2859 0.114 Uiso 1 1 calc R U . . .
C95 C 0.5956(4) 0.0849(3) 0.3010(3) 0.1074(19) Uani 1 1 d . . . . .
H95 H 0.5324 0.0770 0.2908 0.129 Uiso 1 1 calc R U . . .
C96 C 0.6272(4) 0.0371(2) 0.3195(3) 0.1012(18) Uani 1 1 d . . . . .
C97 C 0.7189(4) 0.0492(3) 0.3336(3) 0.125(2) Uani 1 1 d . . . . .
H97 H 0.7400 0.0169 0.3455 0.150 Uiso 1 1 calc R U . . .
C98 C 0.7824(4) 0.1079(2) 0.3310(3) 0.112(2) Uani 1 1 d . . . . .
H98 H 0.8454 0.1154 0.3419 0.135 Uiso 1 1 calc R U . . .
C99 C 0.5579(5) -0.0247(3) 0.3230(3) 0.114(2) Uani 1 1 d . . . . .
C100 C 0.8945(3) 0.15995(18) 0.24831(17) 0.0687(12) Uani 1 1 d . . . . .
C101 C 0.8175(3) 0.1147(2) 0.2110(2) 0.0851(15) Uani 1 1 d . . . . .
H101 H 0.7609 0.1227 0.2089 0.102 Uiso 1 1 calc R U . . .
C102 C 0.8246(4) 0.0584(2) 0.1773(2) 0.0957(17) Uani 1 1 d . . . . .
H102 H 0.7732 0.0299 0.1518 0.115 Uiso 1 1 calc R U . . .
C103 C 0.9061(3) 0.0433(2) 0.1804(2) 0.0882(15) Uani 1 1 d . . . . .
C104 C 0.9824(4) 0.0882(2) 0.2169(2) 0.0933(16) Uani 1 1 d . . . . .
H104 H 1.0386 0.0796 0.2192 0.112 Uiso 1 1 calc R U . . .
C105 C 0.9765(3) 0.1459(2) 0.25014(19) 0.0848(15) Uani 1 1 d . . . . .
H105 H 1.0291 0.1759 0.2742 0.102 Uiso 1 1 calc R U . . .
C106 C 0.9108(4) -0.0189(2) 0.1457(2) 0.1039(19) Uani 1 1 d . . . . .
C107 C 1.2006(2) 0.48222(18) 0.25317(15) 0.0550(10) Uani 1 1 d . . . . .
C108 C 1.1717(3) 0.4628(3) 0.20236(19) 0.0936(17) Uani 1 1 d . . . . .
H108 H 1.1089 0.4501 0.1877 0.112 Uiso 1 1 calc R U . . .
C109 C 1.2341(3) 0.4615(3) 0.17171(18) 0.0992(18) Uani 1 1 d . . . . .
H109 H 1.2120 0.4479 0.1369 0.119 Uiso 1 1 calc R U . . .
C110 C 1.3247(3) 0.4790(2) 0.19080(15) 0.0670(12) Uani 1 1 d . . . . .
C111 C 1.3561(3) 0.5054(4) 0.2426(2) 0.121(2) Uani 1 1 d . . . . .
H111 H 1.4193 0.5220 0.2569 0.146 Uiso 1 1 calc R U . . .
C112 C 1.2939(3) 0.5071(4) 0.27331(19) 0.112(2) Uani 1 1 d . . . . .
H112 H 1.3160 0.5254 0.3080 0.135 Uiso 1 1 calc R U . . .
C113 C 1.3912(3) 0.4764(3) 0.15881(19) 0.0759(13) Uani 1 1 d . . . . .
C114 C 1.1994(3) 0.61307(18) 0.32327(15) 0.0562(10) Uani 1 1 d . . . . .
C115 C 1.1885(3) 0.6423(2) 0.2855(2) 0.0894(15) Uani 1 1 d . . . . .
H115 H 1.1406 0.6183 0.2570 0.107 Uiso 1 1 calc R U . . .
C116 C 1.2465(4) 0.7070(2) 0.2879(2) 0.0900(15) Uani 1 1 d . . . . .
H116 H 1.2348 0.7267 0.2621 0.108 Uiso 1 1 calc R U . . .
C117 C 1.3188(3) 0.7412(2) 0.3268(2) 0.0838(14) Uani 1 1 d . . . . .
C118 C 1.3305(5) 0.7130(4) 0.3648(3) 0.195(5) Uani 1 1 d . . . . .
H118 H 1.3817 0.7356 0.3917 0.234 Uiso 1 1 calc R U . . .
C119 C 1.2700(5) 0.6525(3) 0.3652(3) 0.150(3) Uani 1 1 d . . . . .
H119 H 1.2760 0.6375 0.3939 0.180 Uiso 1 1 calc R U . . .
C120 C 1.3831(4) 0.8081(3) 0.3276(3) 0.107(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       DENZO
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXD Version 2013/2 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

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

_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 C25 1.291(6) . ?
O1 H1O 0.8200 . ?
O2 C25 1.224(6) . ?
O3 C32 1.222(5) . ?
O4 C32 1.274(6) . ?
O4 H4O 0.8200 . ?
O5 C39 1.256(6) . ?
O5 H5O 0.8200 . ?
O6 C39 1.264(7) . ?
O7 C46 1.252(7) . ?
O8 C46 1.274(6) . ?
O8 H8O 0.8200 . ?
O9 C53 1.271(6) . ?
O9 H9O 0.8200 . ?
O10 C53 1.242(5) . ?
O11 C60 1.231(5) . ?
O12 C60 1.285(6) . ?
O12 H12O 0.8200 . ?
O13 C85 1.245(6) . ?
O14 C85 1.279(6) . ?
O14 H14O 0.8200 . ?
O15 C92 1.236(6) . ?
O16 C92 1.259(6) . ?
O16 H16O 0.8200 . ?
O17 C99 1.253(7) . ?
O17 H17O 0.8200 . ?
O18 C99 1.271(8) . ?
O19 C106 1.257(6) . ?
O20 C106 1.272(6) . ?
O20 H20O 0.8200 . ?
O21 C113 1.211(5) . ?
O22 C113 1.286(6) . ?
O22 H22O 0.8200 . ?
O23 C120 1.262(7) . ?
O23 H23O 0.8200 . ?
O24 C120 1.224(7) . ?
C1 C2 1.381(4) . ?
C1 C18 1.400(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.412(5) . ?
C2 C19 1.480(4) . ?
C3 C4 1.391(5) . ?
C3 C26 1.474(4) . ?
C4 C5 1.404(4) . ?
C4 H4 0.9300 . ?
C5 C18 1.418(4) . ?
C5 C6 1.458(4) . ?
C6 C7 1.402(4) . ?
C6 C11 1.411(4) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.420(5) . ?
C8 C33 1.476(5) . ?
C9 C10 1.384(5) . ?
C9 C40 1.487(4) . ?
C10 C11 1.403(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.458(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.411(4) . ?
C13 C14 1.366(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.409(5) . ?
C14 C47 1.489(4) . ?
C15 C16 1.390(4) . ?
C15 C54 1.494(4) . ?
C16 C17 1.398(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.461(4) . ?
C19 C24 1.354(6) . ?
C19 C20 1.379(6) . ?
C20 C21 1.370(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.329(7) . ?
C22 C25 1.488(5) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C31 1.341(6) . ?
C26 C27 1.401(6) . ?
C27 C28 1.392(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.338(6) . ?
C29 C32 1.475(5) . ?
C30 C31 1.395(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C33 C34 1.375(6) . ?
C33 C38 1.388(6) . ?
C34 C35 1.360(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(7) . ?
C36 C39 1.480(6) . ?
C37 C38 1.391(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C40 C41 1.385(6) . ?
C40 C45 1.386(6) . ?
C41 C42 1.381(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.367(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.357(7) . ?
C43 C46 1.480(6) . ?
C44 C45 1.374(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C47 C52 1.391(6) . ?
C47 C48 1.399(5) . ?
C48 C49 1.375(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.382(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.359(6) . ?
C50 C53 1.479(5) . ?
C51 C52 1.379(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C54 C59 1.363(5) . ?
C54 C55 1.394(5) . ?
C55 C56 1.376(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.381(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.377(6) . ?
C57 C60 1.475(5) . ?
C58 C59 1.396(5) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C61 C62 1.399(4) . ?
C61 C66 1.409(4) . ?
C61 C78 1.471(4) . ?
C62 C63 1.387(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.423(5) . ?
C63 C79 1.477(5) . ?
C64 C65 1.371(5) . ?
C64 C86 1.490(4) . ?
C65 C66 1.397(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.470(4) . ?
C67 C68 1.391(4) . ?
C67 C72 1.413(4) . ?
C68 C69 1.382(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.432(5) . ?
C69 C93 1.482(5) . ?
C70 C71 1.369(5) . ?
C70 C100 1.482(5) . ?
C71 C72 1.402(4) . ?
C71 H71 0.9300 . ?
C72 C73 1.459(4) . ?
C73 C78 1.401(4) . ?
C73 C74 1.415(4) . ?
C74 C75 1.377(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.408(5) . ?
C75 C107 1.478(4) . ?
C76 C77 1.381(4) . ?
C76 C114 1.491(4) . ?
C77 C78 1.395(4) . ?
C77 H77 0.9300 . ?
C79 C80 1.386(5) . ?
C79 C84 1.390(6) . ?
C80 C81 1.389(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.359(6) . ?
C81 H81 0.9300 . ?
C82 C83 1.380(6) . ?
C82 C85 1.483(6) . ?
C83 C84 1.374(5) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C86 C87 1.379(6) . ?
C86 C91 1.406(6) . ?
C87 C88 1.405(5) . ?
C87 H87 0.9300 . ?
C88 C89 1.375(6) . ?
C88 H88 0.9300 . ?
C89 C90 1.381(6) . ?
C89 C92 1.481(5) . ?
C90 C91 1.376(5) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C93 C94 1.392(7) . ?
C93 C98 1.392(7) . ?
C94 C95 1.377(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.393(8) . ?
C95 H95 0.9300 . ?
C96 C97 1.346(8) . ?
C96 C99 1.475(7) . ?
C97 C98 1.376(6) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C100 C105 1.371(6) . ?
C100 C101 1.397(6) . ?
C101 C102 1.376(6) . ?
C101 H101 0.9300 . ?
C102 C103 1.373(7) . ?
C102 H102 0.9300 . ?
C103 C104 1.377(7) . ?
C103 C106 1.463(6) . ?
C104 C105 1.382(6) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C107 C108 1.353(6) . ?
C107 C112 1.367(6) . ?
C108 C109 1.390(6) . ?
C108 H108 0.9300 . ?
C109 C110 1.332(6) . ?
C109 H109 0.9300 . ?
C110 C111 1.384(7) . ?
C110 C113 1.470(5) . ?
C111 C112 1.389(6) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C114 C115 1.353(6) . ?
C114 C119 1.384(7) . ?
C115 C116 1.389(6) . ?
C115 H115 0.9300 . ?
C116 C117 1.331(7) . ?
C116 H116 0.9300 . ?
C117 C118 1.346(8) . ?
C117 C120 1.475(6) . ?
C118 C119 1.358(7) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?

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
C25 O1 H1O 109.5 . . ?
C32 O4 H4O 109.5 . . ?
C39 O5 H5O 109.5 . . ?
C46 O8 H8O 109.5 . . ?
C53 O9 H9O 109.5 . . ?
C60 O12 H12O 109.5 . . ?
C85 O14 H14O 109.5 . . ?
C92 O16 H16O 109.5 . . ?
C99 O17 H17O 109.5 . . ?
C106 O20 H20O 109.5 . . ?
C113 O22 H22O 109.5 . . ?
C120 O23 H23O 109.5 . . ?
C2 C1 C18 123.6(3) . . ?
C2 C1 H1 118.2 . . ?
C18 C1 H1 118.2 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 C19 118.7(3) . . ?
C3 C2 C19 122.2(3) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 C26 118.6(3) . . ?
C2 C3 C26 123.3(3) . . ?
C3 C4 C5 123.3(3) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C18 118.2(3) . . ?
C4 C5 C6 121.9(3) . . ?
C18 C5 C6 119.8(3) . . ?
C7 C6 C11 117.9(3) . . ?
C7 C6 C5 122.0(3) . . ?
C11 C6 C5 120.1(3) . . ?
C8 C7 C6 124.3(3) . . ?
C8 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 C33 119.2(3) . . ?
C9 C8 C33 122.9(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 C40 119.3(3) . . ?
C8 C9 C40 122.0(3) . . ?
C9 C10 C11 123.4(3) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C6 117.9(3) . . ?
C10 C11 C12 122.0(3) . . ?
C6 C11 C12 120.0(3) . . ?
C13 C12 C17 117.7(3) . . ?
C13 C12 C11 122.4(3) . . ?
C17 C12 C11 119.8(3) . . ?
C14 C13 C12 123.8(3) . . ?
C14 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 C47 119.6(3) . . ?
C15 C14 C47 121.3(3) . . ?
C16 C15 C14 117.9(3) . . ?
C16 C15 C54 118.6(3) . . ?
C14 C15 C54 123.3(3) . . ?
C15 C16 C17 123.2(3) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C12 118.2(3) . . ?
C16 C17 C18 121.6(3) . . ?
C12 C17 C18 120.1(3) . . ?
C1 C18 C5 117.8(3) . . ?
C1 C18 C17 122.6(3) . . ?
C5 C18 C17 119.6(3) . . ?
C24 C19 C20 117.2(3) . . ?
C24 C19 C2 122.4(4) . . ?
C20 C19 C2 120.4(4) . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 C25 121.4(5) . . ?
C21 C22 C25 120.2(4) . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 121.8(5) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
O2 C25 O1 123.0(4) . . ?
O2 C25 C22 119.7(5) . . ?
O1 C25 C22 117.1(5) . . ?
C31 C26 C27 117.0(3) . . ?
C31 C26 C3 122.2(4) . . ?
C27 C26 C3 120.6(4) . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.1(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 C32 121.2(4) . . ?
C28 C29 C32 119.1(4) . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 122.9(5) . . ?
C26 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
O3 C32 O4 120.8(4) . . ?
O3 C32 C29 122.0(4) . . ?
O4 C32 C29 117.2(5) . . ?
C34 C33 C38 117.5(3) . . ?
C34 C33 C8 121.5(4) . . ?
C38 C33 C8 121.0(4) . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 121.4(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 C39 120.7(5) . . ?
C37 C36 C39 120.1(5) . . ?
C36 C37 C38 119.4(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 121.3(4) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
O5 C39 O6 123.0(4) . . ?
O5 C39 C36 118.6(5) . . ?
O6 C39 C36 118.4(5) . . ?
C41 C40 C45 117.8(3) . . ?
C41 C40 C9 121.0(4) . . ?
C45 C40 C9 121.1(4) . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 118.8(4) . . ?
C44 C43 C46 120.9(5) . . ?
C42 C43 C46 120.3(5) . . ?
C43 C44 C45 121.6(5) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C40 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
O7 C46 O8 122.4(4) . . ?
O7 C46 C43 120.0(5) . . ?
O8 C46 C43 117.6(5) . . ?
C52 C47 C48 118.1(3) . . ?
C52 C47 C14 119.8(3) . . ?
C48 C47 C14 122.0(3) . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 119.2(3) . . ?
C51 C50 C53 120.8(4) . . ?
C49 C50 C53 120.0(4) . . ?
C50 C51 C52 121.4(4) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C47 120.2(4) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
O10 C53 O9 122.2(4) . . ?
O10 C53 C50 120.8(4) . . ?
O9 C53 C50 116.9(4) . . ?
C59 C54 C55 118.8(3) . . ?
C59 C54 C15 119.9(3) . . ?
C55 C54 C15 121.3(3) . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.2(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 119.8(3) . . ?
C58 C57 C60 120.3(4) . . ?
C56 C57 C60 119.9(4) . . ?
C57 C58 C59 119.5(4) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C54 C59 C58 121.2(4) . . ?
C54 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
O11 C60 O12 122.7(4) . . ?
O11 C60 C57 121.0(4) . . ?
O12 C60 C57 116.2(4) . . ?
C62 C61 C66 118.0(3) . . ?
C62 C61 C78 122.0(3) . . ?
C66 C61 C78 120.0(3) . . ?
C63 C62 C61 123.4(3) . . ?
C63 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C62 C63 C64 117.6(3) . . ?
C62 C63 C79 119.2(3) . . ?
C64 C63 C79 122.8(3) . . ?
C65 C64 C63 119.3(3) . . ?
C65 C64 C86 119.2(3) . . ?
C63 C64 C86 121.5(3) . . ?
C64 C65 C66 122.9(3) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
C65 C66 C61 118.7(3) . . ?
C65 C66 C67 121.5(3) . . ?
C61 C66 C67 119.8(3) . . ?
C68 C67 C72 118.5(3) . . ?
C68 C67 C66 121.8(3) . . ?
C72 C67 C66 119.7(3) . . ?
C69 C68 C67 123.5(3) . . ?
C69 C68 H68 118.3 . . ?
C67 C68 H68 118.3 . . ?
C68 C69 C70 118.2(3) . . ?
C68 C69 C93 118.9(3) . . ?
C70 C69 C93 122.8(3) . . ?
C71 C70 C69 118.1(3) . . ?
C71 C70 C100 119.6(3) . . ?
C69 C70 C100 122.3(3) . . ?
C70 C71 C72 124.0(3) . . ?
C70 C71 H71 118.0 . . ?
C72 C71 H71 118.0 . . ?
C71 C72 C67 117.6(3) . . ?
C71 C72 C73 122.7(3) . . ?
C67 C72 C73 119.7(3) . . ?
C78 C73 C74 118.1(3) . . ?
C78 C73 C72 120.8(3) . . ?
C74 C73 C72 121.1(3) . . ?
C75 C74 C73 122.7(3) . . ?
C75 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C74 C75 C76 118.8(3) . . ?
C74 C75 C107 119.0(3) . . ?
C76 C75 C107 122.1(3) . . ?
C77 C76 C75 118.6(3) . . ?
C77 C76 C114 119.1(3) . . ?
C75 C76 C114 122.2(3) . . ?
C76 C77 C78 123.2(3) . . ?
C76 C77 H77 118.4 . . ?
C78 C77 H77 118.4 . . ?
C77 C78 C73 118.5(3) . . ?
C77 C78 C61 122.0(3) . . ?
C73 C78 C61 119.5(3) . . ?
C80 C79 C84 117.4(3) . . ?
C80 C79 C63 122.2(3) . . ?
C84 C79 C63 120.3(3) . . ?
C79 C80 C81 121.2(4) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C82 C81 C80 120.4(4) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 119.4(3) . . ?
C81 C82 C85 121.0(4) . . ?
C83 C82 C85 119.7(4) . . ?
C84 C83 C82 120.5(4) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C79 121.1(4) . . ?
C83 C84 H84 119.4 . . ?
C79 C84 H84 119.4 . . ?
O13 C85 O14 123.3(4) . . ?
O13 C85 C82 119.9(5) . . ?
O14 C85 C82 116.8(5) . . ?
C87 C86 C91 119.0(3) . . ?
C87 C86 C64 119.7(4) . . ?
C91 C86 C64 121.2(3) . . ?
C86 C87 C88 120.2(4) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C89 C88 C87 120.2(4) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 119.5(3) . . ?
C88 C89 C92 120.9(4) . . ?
C90 C89 C92 119.5(4) . . ?
C91 C90 C89 121.1(4) . . ?
C91 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C90 C91 C86 119.9(4) . . ?
C90 C91 H91 120.0 . . ?
C86 C91 H91 120.0 . . ?
O15 C92 O16 122.5(4) . . ?
O15 C92 C89 120.5(4) . . ?
O16 C92 C89 116.9(5) . . ?
C94 C93 C98 117.8(4) . . ?
C94 C93 C69 120.6(4) . . ?
C98 C93 C69 121.4(4) . . ?
C95 C94 C93 121.0(5) . . ?
C95 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C94 C95 C96 120.0(5) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C97 C96 C95 119.1(4) . . ?
C97 C96 C99 122.6(6) . . ?
C95 C96 C99 118.2(5) . . ?
C96 C97 C98 121.8(6) . . ?
C96 C97 H97 119.1 . . ?
C98 C97 H97 119.1 . . ?
C97 C98 C93 120.3(5) . . ?
C97 C98 H98 119.8 . . ?
C93 C98 H98 119.8 . . ?
O17 C99 O18 122.1(5) . . ?
O17 C99 C96 120.4(6) . . ?
O18 C99 C96 117.3(6) . . ?
C105 C100 C101 117.8(4) . . ?
C105 C100 C70 121.4(4) . . ?
C101 C100 C70 120.7(4) . . ?
C102 C101 C100 120.5(4) . . ?
C102 C101 H101 119.7 . . ?
C100 C101 H101 119.7 . . ?
C103 C102 C101 121.4(5) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C102 C103 C104 118.1(4) . . ?
C102 C103 C106 120.4(5) . . ?
C104 C103 C106 121.5(5) . . ?
C103 C104 C105 120.9(5) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C100 C105 C104 121.2(4) . . ?
C100 C105 H105 119.4 . . ?
C104 C105 H105 119.4 . . ?
O19 C106 O20 123.1(4) . . ?
O19 C106 C103 119.3(5) . . ?
O20 C106 C103 117.6(5) . . ?
C108 C107 C112 117.5(3) . . ?
C108 C107 C75 122.4(3) . . ?
C112 C107 C75 120.0(4) . . ?
C107 C108 C109 121.2(4) . . ?
C107 C108 H108 119.4 . . ?
C109 C108 H108 119.4 . . ?
C110 C109 C108 121.8(5) . . ?
C110 C109 H109 119.1 . . ?
C108 C109 H109 119.1 . . ?
C109 C110 C111 117.5(4) . . ?
C109 C110 C113 122.4(4) . . ?
C111 C110 C113 119.9(4) . . ?
C110 C111 C112 120.5(5) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C107 C112 C111 120.8(5) . . ?
C107 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
O21 C113 O22 120.8(4) . . ?
O21 C113 C110 122.4(4) . . ?
O22 C113 C110 116.6(4) . . ?
C115 C114 C119 116.0(4) . . ?
C115 C114 C76 122.9(4) . . ?
C119 C114 C76 121.1(4) . . ?
C114 C115 C116 122.0(5) . . ?
C114 C115 H115 119.0 . . ?
C116 C115 H115 119.0 . . ?
C117 C116 C115 120.7(5) . . ?
C117 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
C116 C117 C118 118.0(4) . . ?
C116 C117 C120 120.3(5) . . ?
C118 C117 C120 121.7(6) . . ?
C117 C118 C119 122.2(6) . . ?
C117 C118 H118 118.9 . . ?
C119 C118 H118 118.9 . . ?
C118 C119 C114 120.6(6) . . ?
C118 C119 H119 119.7 . . ?
C114 C119 H119 119.7 . . ?
O24 C120 O23 121.1(5) . . ?
O24 C120 C117 121.0(6) . . ?
O23 C120 C117 117.8(6) . . ?

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
C18 C1 C2 C3 -0.3(6) . . . . ?
C18 C1 C2 C19 175.1(4) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C19 C2 C3 C4 -173.9(4) . . . . ?
C1 C2 C3 C26 -179.5(4) . . . . ?
C19 C2 C3 C26 5.2(6) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C26 C3 C4 C5 179.1(4) . . . . ?
C3 C4 C5 C18 0.9(6) . . . . ?
C3 C4 C5 C6 -177.1(4) . . . . ?
C4 C5 C6 C7 -4.5(6) . . . . ?
C18 C5 C6 C7 177.6(4) . . . . ?
C4 C5 C6 C11 174.3(4) . . . . ?
C18 C5 C6 C11 -3.7(6) . . . . ?
C11 C6 C7 C8 -1.9(7) . . . . ?
C5 C6 C7 C8 176.9(4) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C6 C7 C8 C33 -175.2(4) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C33 C8 C9 C10 176.5(4) . . . . ?
C7 C8 C9 C40 177.0(4) . . . . ?
C33 C8 C9 C40 -6.5(7) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
C40 C9 C10 C11 -177.9(4) . . . . ?
C9 C10 C11 C6 0.3(6) . . . . ?
C9 C10 C11 C12 176.3(4) . . . . ?
C7 C6 C11 C10 1.0(6) . . . . ?
C5 C6 C11 C10 -177.8(4) . . . . ?
C7 C6 C11 C12 -175.1(4) . . . . ?
C5 C6 C11 C12 6.1(6) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C6 C11 C12 C13 176.5(4) . . . . ?
C10 C11 C12 C17 -177.5(4) . . . . ?
C6 C11 C12 C17 -1.6(6) . . . . ?
C17 C12 C13 C14 0.2(6) . . . . ?
C11 C12 C13 C14 -178.0(4) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
C12 C13 C14 C47 179.1(4) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C47 C14 C15 C16 -178.6(4) . . . . ?
C13 C14 C15 C54 -175.9(4) . . . . ?
C47 C14 C15 C54 6.4(6) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C54 C15 C16 C17 174.3(4) . . . . ?
C15 C16 C17 C12 2.3(6) . . . . ?
C15 C16 C17 C18 -175.9(4) . . . . ?
C13 C12 C17 C16 -1.9(6) . . . . ?
C11 C12 C17 C16 176.3(4) . . . . ?
C13 C12 C17 C18 176.4(4) . . . . ?
C11 C12 C17 C18 -5.4(6) . . . . ?
C2 C1 C18 C5 -0.5(6) . . . . ?
C2 C1 C18 C17 -178.9(4) . . . . ?
C4 C5 C18 C1 0.3(6) . . . . ?
C6 C5 C18 C1 178.3(4) . . . . ?
C4 C5 C18 C17 178.7(4) . . . . ?
C6 C5 C18 C17 -3.3(6) . . . . ?
C16 C17 C18 C1 4.4(6) . . . . ?
C12 C17 C18 C1 -173.8(4) . . . . ?
C16 C17 C18 C5 -174.0(4) . . . . ?
C12 C17 C18 C5 7.8(6) . . . . ?
C1 C2 C19 C24 63.4(6) . . . . ?
C3 C2 C19 C24 -121.3(5) . . . . ?
C1 C2 C19 C20 -119.0(5) . . . . ?
C3 C2 C19 C20 56.3(6) . . . . ?
C24 C19 C20 C21 -7.7(8) . . . . ?
C2 C19 C20 C21 174.6(5) . . . . ?
C19 C20 C21 C22 4.2(8) . . . . ?
C20 C21 C22 C23 1.8(8) . . . . ?
C20 C21 C22 C25 179.8(5) . . . . ?
C21 C22 C23 C24 -4.1(9) . . . . ?
C25 C22 C23 C24 177.9(5) . . . . ?
C20 C19 C24 C23 5.4(8) . . . . ?
C2 C19 C24 C23 -176.9(5) . . . . ?
C22 C23 C24 C19 0.4(9) . . . . ?
C23 C22 C25 O2 5.2(9) . . . . ?
C21 C22 C25 O2 -172.7(6) . . . . ?
C23 C22 C25 O1 -179.2(6) . . . . ?
C21 C22 C25 O1 2.9(8) . . . . ?
C4 C3 C26 C31 -112.0(5) . . . . ?
C2 C3 C26 C31 68.9(6) . . . . ?
C4 C3 C26 C27 62.4(5) . . . . ?
C2 C3 C26 C27 -116.7(5) . . . . ?
C31 C26 C27 C28 -6.3(7) . . . . ?
C3 C26 C27 C28 179.1(4) . . . . ?
C26 C27 C28 C29 2.9(8) . . . . ?
C27 C28 C29 C30 4.2(8) . . . . ?
C27 C28 C29 C32 -178.9(5) . . . . ?
C28 C29 C30 C31 -7.7(8) . . . . ?
C32 C29 C30 C31 175.5(5) . . . . ?
C27 C26 C31 C30 2.8(7) . . . . ?
C3 C26 C31 C30 177.4(4) . . . . ?
C29 C30 C31 C26 4.2(8) . . . . ?
C30 C29 C32 O3 11.4(8) . . . . ?
C28 C29 C32 O3 -165.5(5) . . . . ?
C30 C29 C32 O4 -170.4(5) . . . . ?
C28 C29 C32 O4 12.7(8) . . . . ?
C7 C8 C33 C34 120.5(5) . . . . ?
C9 C8 C33 C34 -56.0(6) . . . . ?
C7 C8 C33 C38 -56.6(6) . . . . ?
C9 C8 C33 C38 127.0(5) . . . . ?
C38 C33 C34 C35 1.0(8) . . . . ?
C8 C33 C34 C35 -176.1(5) . . . . ?
C33 C34 C35 C36 -2.1(9) . . . . ?
C34 C35 C36 C37 2.2(9) . . . . ?
C34 C35 C36 C39 -177.9(5) . . . . ?
C35 C36 C37 C38 -1.2(9) . . . . ?
C39 C36 C37 C38 178.8(5) . . . . ?
C34 C33 C38 C37 -0.1(7) . . . . ?
C8 C33 C38 C37 177.0(5) . . . . ?
C36 C37 C38 C33 0.2(8) . . . . ?
C35 C36 C39 O5 -179.1(6) . . . . ?
C37 C36 C39 O5 0.9(9) . . . . ?
C35 C36 C39 O6 -0.6(9) . . . . ?
C37 C36 C39 O6 179.4(6) . . . . ?
C10 C9 C40 C41 -57.3(6) . . . . ?
C8 C9 C40 C41 125.7(5) . . . . ?
C10 C9 C40 C45 120.6(5) . . . . ?
C8 C9 C40 C45 -56.4(6) . . . . ?
C45 C40 C41 C42 0.1(7) . . . . ?
C9 C40 C41 C42 178.0(4) . . . . ?
C40 C41 C42 C43 1.3(8) . . . . ?
C41 C42 C43 C44 -1.9(8) . . . . ?
C41 C42 C43 C46 177.8(5) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
C46 C43 C44 C45 -178.6(5) . . . . ?
C43 C44 C45 C40 0.4(9) . . . . ?
C41 C40 C45 C44 -1.0(7) . . . . ?
C9 C40 C45 C44 -178.9(5) . . . . ?
C44 C43 C46 O7 -2.2(9) . . . . ?
C42 C43 C46 O7 178.2(6) . . . . ?
C44 C43 C46 O8 177.5(6) . . . . ?
C42 C43 C46 O8 -2.1(8) . . . . ?
C13 C14 C47 C52 54.5(6) . . . . ?
C15 C14 C47 C52 -127.7(4) . . . . ?
C13 C14 C47 C48 -123.6(4) . . . . ?
C15 C14 C47 C48 54.1(6) . . . . ?
C52 C47 C48 C49 2.2(6) . . . . ?
C14 C47 C48 C49 -179.6(4) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C48 C49 C50 C51 -1.0(7) . . . . ?
C48 C49 C50 C53 178.6(4) . . . . ?
C49 C50 C51 C52 0.5(7) . . . . ?
C53 C50 C51 C52 -179.0(4) . . . . ?
C50 C51 C52 C47 1.3(7) . . . . ?
C48 C47 C52 C51 -2.7(6) . . . . ?
C14 C47 C52 C51 179.1(4) . . . . ?
C51 C50 C53 O10 -179.3(5) . . . . ?
C49 C50 C53 O10 1.2(7) . . . . ?
C51 C50 C53 O9 4.3(7) . . . . ?
C49 C50 C53 O9 -175.2(5) . . . . ?
C16 C15 C54 C59 -120.2(4) . . . . ?
C14 C15 C54 C59 54.7(6) . . . . ?
C16 C15 C54 C55 57.6(5) . . . . ?
C14 C15 C54 C55 -127.4(4) . . . . ?
C59 C54 C55 C56 0.1(6) . . . . ?
C15 C54 C55 C56 -177.8(4) . . . . ?
C54 C55 C56 C57 1.1(7) . . . . ?
C55 C56 C57 C58 -1.5(7) . . . . ?
C55 C56 C57 C60 -179.9(5) . . . . ?
C56 C57 C58 C59 0.8(7) . . . . ?
C60 C57 C58 C59 179.2(4) . . . . ?
C55 C54 C59 C58 -0.8(6) . . . . ?
C15 C54 C59 C58 177.1(4) . . . . ?
C57 C58 C59 C54 0.4(7) . . . . ?
C58 C57 C60 O11 -178.7(5) . . . . ?
C56 C57 C60 O11 -0.3(8) . . . . ?
C58 C57 C60 O12 2.0(8) . . . . ?
C56 C57 C60 O12 -179.6(5) . . . . ?
C66 C61 C62 C63 -2.3(6) . . . . ?
C78 C61 C62 C63 175.5(4) . . . . ?
C61 C62 C63 C64 0.5(6) . . . . ?
C61 C62 C63 C79 -173.7(4) . . . . ?
C62 C63 C64 C65 0.5(6) . . . . ?
C79 C63 C64 C65 174.5(4) . . . . ?
C62 C63 C64 C86 179.2(4) . . . . ?
C79 C63 C64 C86 -6.9(6) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
C86 C64 C65 C66 -178.4(4) . . . . ?
C64 C65 C66 C61 -2.0(6) . . . . ?
C64 C65 C66 C67 175.8(4) . . . . ?
C62 C61 C66 C65 2.9(6) . . . . ?
C78 C61 C66 C65 -174.9(4) . . . . ?
C62 C61 C66 C67 -175.0(4) . . . . ?
C78 C61 C66 C67 7.2(6) . . . . ?
C65 C66 C67 C68 -2.2(6) . . . . ?
C61 C66 C67 C68 175.7(4) . . . . ?
C65 C66 C67 C72 -179.2(4) . . . . ?
C61 C66 C67 C72 -1.3(6) . . . . ?
C72 C67 C68 C69 3.1(7) . . . . ?
C66 C67 C68 C69 -173.9(4) . . . . ?
C67 C68 C69 C70 -1.5(7) . . . . ?
C67 C68 C69 C93 175.5(4) . . . . ?
C68 C69 C70 C71 0.1(7) . . . . ?
C93 C69 C70 C71 -176.7(4) . . . . ?
C68 C69 C70 C100 -178.4(4) . . . . ?
C93 C69 C70 C100 4.7(7) . . . . ?
C69 C70 C71 C72 -0.5(7) . . . . ?
C100 C70 C71 C72 178.1(4) . . . . ?
C70 C71 C72 C67 2.0(7) . . . . ?
C70 C71 C72 C73 -178.3(4) . . . . ?
C68 C67 C72 C71 -3.2(6) . . . . ?
C66 C67 C72 C71 173.9(4) . . . . ?
C68 C67 C72 C73 177.1(4) . . . . ?
C66 C67 C72 C73 -5.8(6) . . . . ?
C71 C72 C73 C78 -172.5(4) . . . . ?
C67 C72 C73 C78 7.2(6) . . . . ?
C71 C72 C73 C74 7.3(6) . . . . ?
C67 C72 C73 C74 -173.0(4) . . . . ?
C78 C73 C74 C75 -0.9(6) . . . . ?
C72 C73 C74 C75 179.3(4) . . . . ?
C73 C74 C75 C76 0.4(6) . . . . ?
C73 C74 C75 C107 176.4(4) . . . . ?
C74 C75 C76 C77 0.0(6) . . . . ?
C107 C75 C76 C77 -175.9(4) . . . . ?
C74 C75 C76 C114 -177.5(4) . . . . ?
C107 C75 C76 C114 6.6(6) . . . . ?
C75 C76 C77 C78 0.2(6) . . . . ?
C114 C76 C77 C78 177.8(4) . . . . ?
C76 C77 C78 C73 -0.7(6) . . . . ?
C76 C77 C78 C61 -178.5(4) . . . . ?
C74 C73 C78 C77 1.1(6) . . . . ?
C72 C73 C78 C77 -179.1(4) . . . . ?
C74 C73 C78 C61 178.9(4) . . . . ?
C72 C73 C78 C61 -1.3(6) . . . . ?
C62 C61 C78 C77 -5.9(6) . . . . ?
C66 C61 C78 C77 171.8(4) . . . . ?
C62 C61 C78 C73 176.3(4) . . . . ?
C66 C61 C78 C73 -5.9(6) . . . . ?
C62 C63 C79 C80 -58.6(5) . . . . ?
C64 C63 C79 C80 127.5(4) . . . . ?
C62 C63 C79 C84 118.3(4) . . . . ?
C64 C63 C79 C84 -55.5(6) . . . . ?
C84 C79 C80 C81 0.0(6) . . . . ?
C63 C79 C80 C81 177.0(4) . . . . ?
C79 C80 C81 C82 -1.0(7) . . . . ?
C80 C81 C82 C83 1.7(7) . . . . ?
C80 C81 C82 C85 -179.1(5) . . . . ?
C81 C82 C83 C84 -1.3(8) . . . . ?
C85 C82 C83 C84 179.4(5) . . . . ?
C82 C83 C84 C79 0.2(7) . . . . ?
C80 C79 C84 C83 0.4(6) . . . . ?
C63 C79 C84 C83 -176.7(4) . . . . ?
C81 C82 C85 O13 -1.5(8) . . . . ?
C83 C82 C85 O13 177.7(5) . . . . ?
C81 C82 C85 O14 179.9(5) . . . . ?
C83 C82 C85 O14 -0.9(8) . . . . ?
C65 C64 C86 C87 -54.3(5) . . . . ?
C63 C64 C86 C87 127.0(4) . . . . ?
C65 C64 C86 C91 122.9(4) . . . . ?
C63 C64 C86 C91 -55.8(5) . . . . ?
C91 C86 C87 C88 2.7(6) . . . . ?
C64 C86 C87 C88 180.0(4) . . . . ?
C86 C87 C88 C89 -2.4(7) . . . . ?
C87 C88 C89 C90 0.5(7) . . . . ?
C87 C88 C89 C92 178.3(5) . . . . ?
C88 C89 C90 C91 0.9(7) . . . . ?
C92 C89 C90 C91 -176.8(4) . . . . ?
C89 C90 C91 C86 -0.6(6) . . . . ?
C87 C86 C91 C90 -1.2(6) . . . . ?
C64 C86 C91 C90 -178.5(4) . . . . ?
C88 C89 C92 O15 163.1(6) . . . . ?
C90 C89 C92 O15 -19.2(8) . . . . ?
C88 C89 C92 O16 -12.8(8) . . . . ?
C90 C89 C92 O16 164.9(5) . . . . ?
C68 C69 C93 C94 60.7(6) . . . . ?
C70 C69 C93 C94 -122.5(5) . . . . ?
C68 C69 C93 C98 -113.9(5) . . . . ?
C70 C69 C93 C98 62.9(7) . . . . ?
C98 C93 C94 C95 -1.8(8) . . . . ?
C69 C93 C94 C95 -176.6(5) . . . . ?
C93 C94 C95 C96 1.0(9) . . . . ?
C94 C95 C96 C97 -0.6(10) . . . . ?
C94 C95 C96 C99 179.0(6) . . . . ?
C95 C96 C97 C98 1.0(11) . . . . ?
C99 C96 C97 C98 -178.6(7) . . . . ?
C96 C97 C98 C93 -1.8(11) . . . . ?
C94 C93 C98 C97 2.1(9) . . . . ?
C69 C93 C98 C97 176.9(6) . . . . ?
C97 C96 C99 O17 -171.2(7) . . . . ?
C95 C96 C99 O17 9.2(10) . . . . ?
C97 C96 C99 O18 13.0(11) . . . . ?
C95 C96 C99 O18 -166.6(7) . . . . ?
C71 C70 C100 C105 51.0(7) . . . . ?
C69 C70 C100 C105 -130.5(5) . . . . ?
C71 C70 C100 C101 -125.0(5) . . . . ?
C69 C70 C100 C101 53.5(7) . . . . ?
C105 C100 C101 C102 -0.3(8) . . . . ?
C70 C100 C101 C102 175.8(5) . . . . ?
C100 C101 C102 C103 2.7(9) . . . . ?
C101 C102 C103 C104 -3.2(9) . . . . ?
C101 C102 C103 C106 176.9(6) . . . . ?
C102 C103 C104 C105 1.5(9) . . . . ?
C106 C103 C104 C105 -178.6(5) . . . . ?
C101 C100 C105 C104 -1.4(8) . . . . ?
C70 C100 C105 C104 -177.5(5) . . . . ?
C103 C104 C105 C100 0.8(9) . . . . ?
C102 C103 C106 O19 -0.4(9) . . . . ?
C104 C103 C106 O19 179.7(6) . . . . ?
C102 C103 C106 O20 178.8(6) . . . . ?
C104 C103 C106 O20 -1.1(9) . . . . ?
C74 C75 C107 C108 66.2(6) . . . . ?
C76 C75 C107 C108 -118.0(5) . . . . ?
C74 C75 C107 C112 -119.0(5) . . . . ?
C76 C75 C107 C112 56.9(6) . . . . ?
C112 C107 C108 C109 6.4(9) . . . . ?
C75 C107 C108 C109 -178.6(5) . . . . ?
C107 C108 C109 C110 0.1(10) . . . . ?
C108 C109 C110 C111 -6.2(9) . . . . ?
C108 C109 C110 C113 178.6(5) . . . . ?
C109 C110 C111 C112 5.8(10) . . . . ?
C113 C110 C111 C112 -178.9(6) . . . . ?
C108 C107 C112 C111 -6.7(9) . . . . ?
C75 C107 C112 C111 178.1(6) . . . . ?
C110 C111 C112 C107 0.7(11) . . . . ?
C109 C110 C113 O21 1.2(8) . . . . ?
C111 C110 C113 O21 -173.8(6) . . . . ?
C109 C110 C113 O22 176.6(6) . . . . ?
C111 C110 C113 O22 1.6(8) . . . . ?
C77 C76 C114 C115 -111.3(5) . . . . ?
C75 C76 C114 C115 66.2(6) . . . . ?
C77 C76 C114 C119 66.5(7) . . . . ?
C75 C76 C114 C119 -116.0(6) . . . . ?
C119 C114 C115 C116 2.1(8) . . . . ?
C76 C114 C115 C116 -180.0(4) . . . . ?
C114 C115 C116 C117 3.7(8) . . . . ?
C115 C116 C117 C118 -3.8(10) . . . . ?
C115 C116 C117 C120 176.4(5) . . . . ?
C116 C117 C118 C119 -1.9(14) . . . . ?
C120 C117 C118 C119 177.8(8) . . . . ?
C117 C118 C119 C114 7.9(16) . . . . ?
C115 C114 C119 C118 -7.7(11) . . . . ?
C76 C114 C119 C118 174.3(8) . . . . ?
C116 C117 C120 O24 12.4(9) . . . . ?
C118 C117 C120 O24 -167.4(8) . . . . ?
C116 C117 C120 O23 -163.0(7) . . . . ?
C118 C117 C120 O23 17.2(11) . . . . ?

#==============================================================================
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 H1O O7 . . 1_445 2.646(6) 0.820 1.839 167.9 no
O4 H4O O15 . . 2_666 2.616(6) 0.820 1.812 166.4 no
O5 H5O O13 . . 2_776 2.647(5) 0.820 1.839 168.3 no
O8 H8O O2 . . 1_665 2.624(5) 0.820 1.815 169.1 no
O9 H9O O21 . . 2_865 2.644(6) 0.820 1.842 165.7 no
O12 H12O O19 . . 2_755 2.621(6) 0.820 1.808 171.0 no
O14 H14O O6 . . 2_776 2.602(6) 0.820 1.811 161.9 no
O16 H16O O3 . . 2_666 2.671(6) 0.820 1.862 169.2 no
O17 H17O O24 . . 1_445 2.626(6) 0.820 1.837 160.9 no
O20 H20O O11 . . 2_755 2.658(5) 0.820 1.854 166.3 no
O22 H22O O10 . . 2_865 2.616(6) 0.820 1.816 164.7 no
O23 H23O O18 . . 1_665 2.663(8) 0.820 1.868 162.9 no

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




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 -0.019 0.000 -0.002 4463 560 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
####################################################################### 
# 
# 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_1_2D3
_database_code_depnum_ccdc_archive 'CCDC 1424091'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C136 H88 O28'
_chemical_formula_moiety         '2(C60 H36 O12), 2(C8 H8 O2)'
_chemical_formula_weight         2170.17
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   19.1278(2)
_cell_length_b                   22.4030(2)
_cell_length_c                   22.3984(2)
_cell_angle_alpha                60.0460(6)
_cell_angle_beta                 87.4093(5)
_cell_angle_gamma                81.0545(4)
_cell_volume                     8209.05(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44304
_cell_measurement_theta_min      0.59
_cell_measurement_theta_max      16.85
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    0.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44304
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.182
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.837
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.837
_reflns_number_total             22931
_reflns_number_gt                18059
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.1248
_refine_ls_wR_factor_ref         0.4451
_refine_ls_wR_factor_gt          0.4260
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22131
_refine_ls_number_parameters     1479
_refine_ls_goodness_of_fit_ref   1.687
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2500P)²+0.1000P] 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_diff_density_max         0.78
_refine_diff_density_min         -0.63
_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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.80991(16) 0.9613(2) 0.84854(14) 0.0712(10) Uani 1 1 d . . . . .
H1O H 0.8182 0.9621 0.8846 0.085 Uiso 1 1 calc R U . . .
O2 O 0.92767(17) 0.9776(3) 0.82809(17) 0.0891(13) Uani 1 1 d . . . . .
O3 O 0.82226(13) 1.35922(13) 0.43226(13) 0.0424(6) Uani 1 1 d . . . . .
O4 O 0.92153(15) 1.33821(14) 0.47803(17) 0.0573(8) Uani 1 1 d . . . . .
H4O H 0.9095 1.3797 0.4689 0.069 Uiso 1 1 calc R U . . .
O5 O 0.93309(18) 1.35609(15) -0.03991(14) 0.0624(9) Uani 1 1 d . . . . .
H5O H 0.9262 1.3888 -0.0809 0.075 Uiso 1 1 calc R U . . .
O6 O 0.83834(19) 1.32178(15) -0.06323(14) 0.0684(9) Uani 1 1 d . . . . .
O7 O 0.91441(17) 0.9985(2) -0.06652(15) 0.0723(10) Uani 1 1 d . . . . .
H7O H 0.9074 0.9946 -0.1011 0.087 Uiso 1 1 calc R U . . .
O8 O 0.80862(16) 0.94239(18) -0.02437(13) 0.0600(8) Uani 1 1 d . . . . .
O9 O 0.91525(18) 0.44546(17) 0.4931(2) 0.0847(13) Uani 1 1 d . . . . .
O10 O 0.81395(13) 0.46776(12) 0.45073(13) 0.0394(6) Uani 1 1 d . . . . .
H10O H 0.8269 0.4281 0.4552 0.047 Uiso 1 1 calc R U . . .
O11 O 0.83443(16) 0.43679(15) 0.82404(14) 0.0621(9) Uani 1 1 d . . . . .
H11O H 0.8449 0.4029 0.8639 0.074 Uiso 1 1 calc R U . . .
O12 O 0.92804(18) 0.47686(15) 0.84506(14) 0.0678(10) Uani 1 1 d . . . . .
O13 O 0.58592(14) 1.05126(14) 0.50327(16) 0.0518(8) Uani 1 1 d . . . . .
O14 O 0.68766(12) 1.02795(12) 0.54570(12) 0.0361(6) Uani 1 1 d . . . . .
H14O H 0.6736 1.0653 0.5458 0.043 Uiso 1 1 calc R U . . .
O15 O 0.65651(16) 1.06109(15) 0.16947(14) 0.0628(9) Uani 1 1 d . . . . .
H15O H 0.6426 1.0970 0.1318 0.075 Uiso 1 1 calc R U . . .
O16 O 0.5631(2) 1.02045(16) 0.15186(16) 0.0832(12) Uani 1 1 d . . . . .
O17 O 0.69353(17) 0.5295(2) 0.14732(15) 0.0740(10) Uani 1 1 d . . . . .
H17O H 0.6834 0.5371 0.1078 0.089 Uiso 1 1 calc R U . . .
O18 O 0.57545(17) 0.5172(2) 0.16620(17) 0.0827(12) Uani 1 1 d . . . . .
O19 O 0.57976(13) 0.15788(13) 0.51871(15) 0.0450(7) Uani 1 1 d . . . . .
H19O H 0.5901 0.1149 0.5330 0.054 Uiso 1 1 calc R U . . .
O20 O 0.68426(13) 0.14216(13) 0.55580(14) 0.0438(6) Uani 1 1 d . . . . .
O21 O 0.55895(19) 0.14068(15) 1.03445(15) 0.0687(10) Uani 1 1 d . . . . .
H21O H 0.5637 0.1102 1.0764 0.082 Uiso 1 1 calc R U . . .
O22 O 0.65040(18) 0.17668(14) 1.05919(13) 0.0587(8) Uani 1 1 d . . . . .
O23 O 0.58504(17) 0.4942(2) 1.06280(15) 0.0699(10) Uani 1 1 d . . . . .
H23O H 0.5909 0.5003 1.0962 0.084 Uiso 1 1 calc R U . . .
O24 O 0.69360(17) 0.54443(18) 1.02185(14) 0.0634(8) Uani 1 1 d . . . . .
O25 O 0.7940(2) 1.18763(16) 0.28545(17) 0.0824(11) Uani 1 1 d . . . . .
O26 O 0.6921(2) 1.1562(2) 0.2731(2) 0.0934(11) Uani 1 1 d . . . . .
O27 O 0.6654(2) 1.2496(2) 0.36490(19) 0.1055(14) Uani 1 1 d . . . . .
O28 O 0.6785(3) 1.3514(2) 0.2672(2) 0.1087(15) Uani 1 1 d . . . . .
C1 C 0.87974(15) 0.92592(14) 0.48105(13) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.88454(15) 0.92948(15) 0.54189(13) 0.0216(6) Uani 1 1 d . . . . .
H2 H 0.8898 0.8870 0.5847 0.026 Uiso 1 1 calc R U . . .
C3 C 0.88203(15) 0.99011(15) 0.54301(14) 0.0222(6) Uani 1 1 d . . . . .
C4 C 0.87593(16) 1.05292(15) 0.48082(14) 0.0227(6) Uani 1 1 d . . . . .
C5 C 0.87079(16) 1.05033(15) 0.42069(14) 0.0236(7) Uani 1 1 d . . . . .
H5 H 0.8651 1.0930 0.3781 0.028 Uiso 1 1 calc R U . . .
C6 C 0.87346(15) 0.98865(15) 0.41918(13) 0.0200(6) Uani 1 1 d . . . . .
C7 C 0.87029(15) 0.98768(14) 0.35464(13) 0.0210(6) Uani 1 1 d . . . . .
C8 C 0.87452(17) 1.04879(16) 0.29062(14) 0.0262(7) Uani 1 1 d . . . . .
H8 H 0.8792 1.0906 0.2902 0.031 Uiso 1 1 calc R U . . .
C9 C 0.87211(17) 1.04968(16) 0.22825(14) 0.0260(7) Uani 1 1 d . . . . .
C10 C 0.86439(17) 0.98638(15) 0.23015(14) 0.0259(7) Uani 1 1 d . . . . .
C11 C 0.86176(17) 0.92577(15) 0.29307(14) 0.0252(7) Uani 1 1 d . . . . .
H11 H 0.8576 0.8840 0.2931 0.030 Uiso 1 1 calc R U . . .
C12 C 0.86503(16) 0.92393(15) 0.35660(13) 0.0211(6) Uani 1 1 d . . . . .
C13 C 0.86562(15) 0.85889(14) 0.42193(13) 0.0207(6) Uani 1 1 d . . . . .
C14 C 0.85747(16) 0.79521(15) 0.42633(14) 0.0227(6) Uani 1 1 d . . . . .
H14 H 0.8484 0.7956 0.3848 0.027 Uiso 1 1 calc R U . . .
C15 C 0.86180(16) 0.73300(15) 0.48684(14) 0.0236(7) Uani 1 1 d . . . . .
C16 C 0.87352(16) 0.73459(15) 0.54725(14) 0.0239(7) Uani 1 1 d . . . . .
C17 C 0.88089(16) 0.79721(15) 0.54317(14) 0.0230(7) Uani 1 1 d . . . . .
H17 H 0.8891 0.7967 0.5849 0.028 Uiso 1 1 calc R U . . .
C18 C 0.87711(15) 0.86022(15) 0.48228(13) 0.0217(6) Uani 1 1 d . . . . .
C19 C 0.88020(17) 0.98729(15) 0.61150(14) 0.0242(7) Uani 1 1 d . . . . .
C20 C 0.8161(2) 0.9888(2) 0.64831(18) 0.0492(10) Uani 1 1 d . . . . .
H20 H 0.7724 0.9938 0.6264 0.059 Uiso 1 1 calc R U . . .
C21 C 0.8130(2) 0.9835(3) 0.7134(2) 0.0587(12) Uani 1 1 d . . . . .
H21 H 0.7695 0.9857 0.7349 0.070 Uiso 1 1 calc R U . . .
C22 C 0.87330(19) 0.97547(19) 0.74187(17) 0.0383(8) Uani 1 1 d . . . . .
C23 C 0.9375(2) 0.9746(2) 0.70543(19) 0.0539(11) Uani 1 1 d . . . . .
H23 H 0.9809 0.9708 0.7269 0.065 Uiso 1 1 calc R U . . .
C24 C 0.94038(19) 0.9789(2) 0.64091(18) 0.0488(10) Uani 1 1 d . . . . .
H24 H 0.9840 0.9759 0.6199 0.059 Uiso 1 1 calc R U . . .
C25 C 0.8702(2) 0.9702(2) 0.81039(18) 0.0476(10) Uani 1 1 d . . . . .
C26 C 0.87513(16) 1.12130(15) 0.47620(14) 0.0246(7) Uani 1 1 d . . . . .
C27 C 0.82206(18) 1.16713(16) 0.44644(16) 0.0304(7) Uani 1 1 d . . . . .
H27 H 0.7837 1.1576 0.4287 0.037 Uiso 1 1 calc R U . . .
C28 C 0.82123(18) 1.23138(17) 0.44039(16) 0.0325(8) Uani 1 1 d . . . . .
H28 H 0.7801 1.2648 0.4191 0.039 Uiso 1 1 calc R U . . .
C29 C 0.87484(17) 1.25216(17) 0.46241(16) 0.0291(7) Uani 1 1 d . . . . .
C30 C 0.92852(18) 1.20770(17) 0.49136(16) 0.0320(8) Uani 1 1 d . . . . .
H30 H 0.9673 1.2178 0.5080 0.038 Uiso 1 1 calc R U . . .
C31 C 0.92821(18) 1.14310(16) 0.49779(15) 0.0304(7) Uani 1 1 d . . . . .
H31 H 0.9692 1.1095 0.5196 0.037 Uiso 1 1 calc R U . . .
C32 C 0.87461(17) 1.32048(17) 0.45792(17) 0.0312(7) Uani 1 1 d . . . . .
C33 C 0.87573(18) 1.11741(16) 0.16330(14) 0.0279(7) Uani 1 1 d . . . . .
C34 C 0.8220(2) 1.13514(17) 0.12173(15) 0.0340(8) Uani 1 1 d . . . . .
H34 H 0.7846 1.1086 0.1312 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8257(2) 1.19795(19) 0.06131(17) 0.0444(9) Uani 1 1 d . . . . .
H35 H 0.7879 1.2134 0.0283 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8814(2) 1.24478(18) 0.04101(16) 0.0425(9) Uani 1 1 d . . . . .
C37 C 0.9345(2) 1.22878(18) 0.08266(16) 0.0398(9) Uani 1 1 d . . . . .
H37 H 0.9712 1.2561 0.0733 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9306(2) 1.16562(18) 0.14358(15) 0.0398(9) Uani 1 1 d . . . . .
H38 H 0.9675 1.1510 0.1772 0.048 Uiso 1 1 calc R U . . .
C39 C 0.8843(2) 1.3117(2) -0.02485(18) 0.0463(10) Uani 1 1 d . . . . .
C40 C 0.86343(19) 0.98269(16) 0.16576(14) 0.0307(8) Uani 1 1 d . . . . .
C41 C 0.8097(2) 0.94422(18) 0.16223(15) 0.0353(8) Uani 1 1 d . . . . .
H41 H 0.7780 0.9237 0.1982 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8087(2) 0.9401(2) 0.10289(17) 0.0412(9) Uani 1 1 d . . . . .
H42 H 0.7753 0.9160 0.0971 0.049 Uiso 1 1 calc R U . . .
C43 C 0.8616(2) 0.97449(19) 0.04544(16) 0.0403(9) Uani 1 1 d . . . . .
C44 C 0.9154(2) 1.01200(19) 0.04868(16) 0.0379(8) Uani 1 1 d . . . . .
H44 H 0.9478 1.0317 0.0131 0.045 Uiso 1 1 calc R U . . .
C45 C 0.91548(19) 1.01660(17) 0.10834(15) 0.0350(8) Uani 1 1 d . . . . .
H45 H 0.9485 1.0413 0.1138 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8614(2) 0.9718(2) -0.01924(18) 0.0487(10) Uani 1 1 d . . . . .
C47 C 0.86010(16) 0.66752(15) 0.48474(13) 0.0234(7) Uani 1 1 d . . . . .
C48 C 0.80455(17) 0.65118(15) 0.46123(15) 0.0268(7) Uani 1 1 d . . . . .
H48 H 0.7624 0.6843 0.4458 0.032 Uiso 1 1 calc R U . . .
C49 C 0.80463(17) 0.59083(16) 0.45812(16) 0.0300(7) Uani 1 1 d . . . . .
H49 H 0.7640 0.5832 0.4416 0.036 Uiso 1 1 calc R U . . .
C50 C 0.85976(18) 0.54689(17) 0.47777(17) 0.0338(8) Uani 1 1 d . . . . .
C51 C 0.91528(19) 0.56292(18) 0.50151(19) 0.0400(9) Uani 1 1 d . . . . .
H51 H 0.9574 0.5297 0.5170 0.048 Uiso 1 1 calc R U . . .
C52 C 0.91524(18) 0.62283(17) 0.50481(17) 0.0343(8) Uani 1 1 d . . . . .
H52 H 0.9558 0.6301 0.5218 0.041 Uiso 1 1 calc R U . . .
C53 C 0.86037(18) 0.48304(18) 0.47306(19) 0.0364(8) Uani 1 1 d . . . . .
C54 C 0.87475(17) 0.66997(15) 0.61503(14) 0.0261(7) Uani 1 1 d . . . . .
C55 C 0.82170(18) 0.61893(16) 0.64120(15) 0.0301(7) Uani 1 1 d . . . . .
H55 H 0.7829 0.6299 0.6106 0.036 Uiso 1 1 calc R U . . .
C56 C 0.82340(19) 0.55855(17) 0.70430(16) 0.0354(8) Uani 1 1 d . . . . .
H56 H 0.7892 0.5280 0.7182 0.042 Uiso 1 1 calc R U . . .
C57 C 0.8779(2) 0.54920(18) 0.74199(16) 0.0377(8) Uani 1 1 d . . . . .
C58 C 0.9298(2) 0.60053(19) 0.71736(17) 0.0430(9) Uani 1 1 d . . . . .
H58 H 0.9671 0.5908 0.7491 0.052 Uiso 1 1 calc R U . . .
C59 C 0.92895(19) 0.65978(17) 0.65409(15) 0.0337(8) Uani 1 1 d . . . . .
H59 H 0.9637 0.6898 0.6404 0.040 Uiso 1 1 calc R U . . .
C60 C 0.8797(2) 0.4833(2) 0.80770(18) 0.0500(10) Uani 1 1 d . . . . .
C61 C 0.63021(16) 0.63833(15) 0.57243(14) 0.0234(7) Uani 1 1 d . . . . .
C62 C 0.63793(16) 0.70210(15) 0.56835(14) 0.0242(7) Uani 1 1 d . . . . .
H62 H 0.6461 0.7015 0.6102 0.029 Uiso 1 1 calc R U . . .
C63 C 0.63444(16) 0.76454(15) 0.50824(14) 0.0224(6) Uani 1 1 d . . . . .
C64 C 0.62227(16) 0.76320(15) 0.44741(14) 0.0228(7) Uani 1 1 d . . . . .
C65 C 0.61581(16) 0.70105(15) 0.45109(14) 0.0250(7) Uani 1 1 d . . . . .
H65 H 0.6080 0.7018 0.4091 0.030 Uiso 1 1 calc R U . . .
C66 C 0.61989(16) 0.63725(15) 0.51192(13) 0.0222(6) Uani 1 1 d . . . . .
C67 C 0.61838(15) 0.57218(15) 0.51234(14) 0.0226(6) Uani 1 1 d . . . . .
C68 C 0.61418(16) 0.56906(15) 0.45159(13) 0.0232(7) Uani 1 1 d . . . . .
H68 H 0.6081 0.6118 0.4091 0.028 Uiso 1 1 calc R U . . .
C69 C 0.61824(15) 0.50855(15) 0.44946(14) 0.0226(6) Uani 1 1 d . . . . .
C70 C 0.62457(16) 0.44597(15) 0.51110(14) 0.0238(7) Uani 1 1 d . . . . .
C71 C 0.62872(16) 0.44812(15) 0.57165(14) 0.0244(7) Uani 1 1 d . . . . .
H71 H 0.6348 0.4052 0.6140 0.029 Uiso 1 1 calc R U . . .
C72 C 0.62453(16) 0.50957(15) 0.57400(13) 0.0229(7) Uani 1 1 d . . . . .
C73 C 0.62610(16) 0.50985(15) 0.63921(14) 0.0241(7) Uani 1 1 d . . . . .
C74 C 0.62192(17) 0.44827(15) 0.70306(14) 0.0254(7) Uani 1 1 d . . . . .
H74 H 0.6182 0.4064 0.7032 0.031 Uiso 1 1 calc R U . . .
C75 C 0.62313(17) 0.44730(16) 0.76504(14) 0.0275(7) Uani 1 1 d . . . . .
C76 C 0.62860(18) 0.50953(15) 0.76488(14) 0.0278(7) Uani 1 1 d . . . . .
C77 C 0.63208(18) 0.57131(16) 0.70140(14) 0.0281(7) Uani 1 1 d . . . . .
H77 H 0.6357 0.6130 0.7017 0.034 Uiso 1 1 calc R U . . .
C78 C 0.63044(16) 0.57315(15) 0.63797(14) 0.0237(7) Uani 1 1 d . . . . .
C79 C 0.63755(16) 0.82932(15) 0.51039(13) 0.0234(7) Uani 1 1 d . . . . .
C80 C 0.58310(17) 0.87550(16) 0.49000(16) 0.0301(7) Uani 1 1 d . . . . .
H80 H 0.5423 0.8697 0.4720 0.036 Uiso 1 1 calc R U . . .
C81 C 0.58432(17) 0.93482(17) 0.49452(16) 0.0305(7) Uani 1 1 d . . . . .
H81 H 0.5427 0.9686 0.4792 0.037 Uiso 1 1 calc R U . . .
C82 C 0.63979(17) 0.94927(17) 0.51898(16) 0.0286(7) Uani 1 1 d . . . . .
C83 C 0.69522(16) 0.90460(16) 0.53830(15) 0.0273(7) Uani 1 1 d . . . . .
H83 H 0.7362 0.9115 0.5551 0.033 Uiso 1 1 calc R U . . .
C84 C 0.69404(16) 0.84507(16) 0.53413(14) 0.0263(7) Uani 1 1 d . . . . .
H84 H 0.7360 0.8117 0.5490 0.032 Uiso 1 1 calc R U . . .
C85 C 0.64058(17) 1.01294(17) 0.52459(17) 0.0304(7) Uani 1 1 d . . . . .
C86 C 0.62022(17) 0.82807(15) 0.38000(14) 0.0247(7) Uani 1 1 d . . . . .
C87 C 0.56574(19) 0.83607(17) 0.34159(15) 0.0350(8) Uani 1 1 d . . . . .
H87 H 0.5321 0.8049 0.3558 0.042 Uiso 1 1 calc R U . . .
C88 C 0.5637(2) 0.89580(18) 0.27785(17) 0.0396(9) Uani 1 1 d . . . . .
H88 H 0.5268 0.9047 0.2462 0.047 Uiso 1 1 calc R U . . .
C89 C 0.6141(2) 0.94833(18) 0.25352(16) 0.0381(9) Uani 1 1 d . . . . .
C90 C 0.66852(18) 0.94066(17) 0.29112(15) 0.0329(8) Uani 1 1 d . . . . .
H90 H 0.7014 0.9726 0.2769 0.039 Uiso 1 1 calc R U . . .
C91 C 0.67214(18) 0.88083(17) 0.35350(15) 0.0310(7) Uani 1 1 d . . . . .
H91 H 0.7110 0.8709 0.3837 0.037 Uiso 1 1 calc R U . . .
C92 C 0.6107(2) 1.0138(2) 0.18714(18) 0.0442(9) Uani 1 1 d . . . . .
C93 C 0.62145(17) 0.51179(15) 0.38084(14) 0.0251(7) Uani 1 1 d . . . . .
C94 C 0.56089(19) 0.5175(2) 0.35248(17) 0.0414(9) Uani 1 1 d . . . . .
H94 H 0.5172 0.5192 0.3739 0.050 Uiso 1 1 calc R U . . .
C95 C 0.5649(2) 0.5210(2) 0.28794(18) 0.0445(10) Uani 1 1 d . . . . .
H95 H 0.5217 0.5245 0.2662 0.053 Uiso 1 1 calc R U . . .
C96 C 0.6295(2) 0.51963(19) 0.25203(17) 0.0409(9) Uani 1 1 d . . . . .
C97 C 0.6902(2) 0.5138(3) 0.2802(2) 0.0582(12) Uani 1 1 d . . . . .
H97 H 0.7339 0.5125 0.2586 0.070 Uiso 1 1 calc R U . . .
C98 C 0.6860(2) 0.5096(2) 0.34475(18) 0.0474(10) Uani 1 1 d . . . . .
H98 H 0.7293 0.5048 0.3670 0.057 Uiso 1 1 calc R U . . .
C99 C 0.6340(2) 0.5228(2) 0.18370(19) 0.0537(11) Uani 1 1 d . . . . .
C100 C 0.62702(17) 0.37823(16) 0.51447(14) 0.0250(7) Uani 1 1 d . . . . .
C101 C 0.57354(18) 0.35500(17) 0.49407(16) 0.0319(8) Uani 1 1 d . . . . .
H101 H 0.5319 0.3879 0.4732 0.038 Uiso 1 1 calc R U . . .
C102 C 0.57378(17) 0.29076(17) 0.50050(16) 0.0324(8) Uani 1 1 d . . . . .
H102 H 0.5347 0.2799 0.4851 0.039 Uiso 1 1 calc R U . . .
C103 C 0.62895(17) 0.24702(16) 0.52804(15) 0.0281(7) Uani 1 1 d . . . . .
C104 C 0.68283(19) 0.26927(18) 0.54779(17) 0.0365(8) Uani 1 1 d . . . . .
H104 H 0.7249 0.2367 0.5676 0.044 Uiso 1 1 calc R U . . .
C105 C 0.68156(18) 0.33410(16) 0.54157(16) 0.0299(7) Uani 1 1 d . . . . .
H105 H 0.7206 0.3448 0.5573 0.036 Uiso 1 1 calc R U . . .
C106 C 0.62916(17) 0.17844(17) 0.53380(17) 0.0323(8) Uani 1 1 d . . . . .
C107 C 0.61893(18) 0.37855(16) 0.83052(14) 0.0298(7) Uani 1 1 d . . . . .
C108 C 0.5648(2) 0.33037(18) 0.84794(16) 0.0433(9) Uani 1 1 d . . . . .
H108 H 0.5293 0.3447 0.8131 0.052 Uiso 1 1 calc R U . . .
C109 C 0.5599(2) 0.2665(2) 0.90953(18) 0.0466(9) Uani 1 1 d . . . . .
H109 H 0.5240 0.2387 0.9177 0.056 Uiso 1 1 calc R U . . .
C110 C 0.6111(2) 0.25126(18) 0.95308(16) 0.0404(9) Uani 1 1 d . . . . .
C111 C 0.6643(2) 0.29862(18) 0.93540(17) 0.0409(9) Uani 1 1 d . . . . .
H111 H 0.6998 0.2842 0.9703 0.049 Uiso 1 1 calc R U . . .
C112 C 0.6699(2) 0.36148(17) 0.87493(15) 0.0359(8) Uani 1 1 d . . . . .
H112 H 0.7066 0.3883 0.8674 0.043 Uiso 1 1 calc R U . . .
C113 C 0.6058(2) 0.1850(2) 1.01938(17) 0.0480(10) Uani 1 1 d . . . . .
C114 C 0.6309(2) 0.51389(16) 0.82862(14) 0.0350(8) Uani 1 1 d . . . . .
C115 C 0.5798(2) 0.47787(18) 0.88757(15) 0.0360(8) Uani 1 1 d . . . . .
H115 H 0.5468 0.4529 0.8825 0.043 Uiso 1 1 calc R U . . .
C116 C 0.5816(2) 0.4817(2) 0.94738(16) 0.0465(10) Uani 1 1 d . . . . .
H116 H 0.5500 0.4615 0.9836 0.056 Uiso 1 1 calc R U . . .
C117 C 0.6357(2) 0.5188(2) 0.94993(17) 0.0456(10) Uani 1 1 d . . . . .
C118 C 0.6866(2) 0.5549(2) 0.89172(17) 0.0506(10) Uani 1 1 d . . . . .
H118 H 0.7206 0.5783 0.8978 0.061 Uiso 1 1 calc R U . . .
C119 C 0.6835(2) 0.55368(19) 0.83111(17) 0.0428(9) Uani 1 1 d . . . . .
H119 H 0.7131 0.5768 0.7939 0.051 Uiso 1 1 calc R U . . .
C120 C 0.6388(2) 0.5200(2) 1.01554(18) 0.0536(11) Uani 1 1 d . . . . .
C121 C 0.7468(3) 1.2595(3) 0.1811(2) 0.0751(15) Uani 1 1 d . . . . .
C122 C 0.8043(3) 1.3064(3) 0.1521(3) 0.0783(15) Uani 1 1 d . . . . .
H122 H 0.8443 1.2934 0.1821 0.094 Uiso 1 1 calc R U . . .
C123 C 0.8055(4) 1.3656(3) 0.0876(3) 0.107(2) Uani 1 1 d . . . . .
H123 H 0.8421 1.3937 0.0729 0.129 Uiso 1 1 calc R U . . .
C124 C 0.7498(6) 1.3769(4) 0.0502(3) 0.130(3) Uani 1 1 d . . . . .
H124 H 0.7450 1.4147 0.0041 0.156 Uiso 1 1 calc R U . . .
C125 C 0.6924(5) 1.3317(5) 0.0781(4) 0.134(3) Uani 1 1 d . . . . .
H125 H 0.6521 1.3457 0.0482 0.161 Uiso 1 1 calc R U . . .
C126 C 0.6909(3) 1.2699(3) 0.1444(3) 0.0953(19) Uani 1 1 d . . . . .
H126 H 0.6548 1.2414 0.1590 0.114 Uiso 1 1 calc R U . . .
C127 C 0.7487(3) 1.1997(3) 0.2500(3) 0.0702(13) Uani 1 1 d . . . . .
C128 C 0.6877(4) 1.0965(3) 0.3436(3) 0.109(2) Uani 1 1 d . . . . .
H12A H 0.7119 1.0535 0.3459 0.131 Uiso 1 1 calc R U . . .
H12B H 0.6379 1.0924 0.3545 0.131 Uiso 1 1 calc R U . . .
H12C H 0.7104 1.1043 0.3770 0.131 Uiso 1 1 calc R U . . .
C129 C 0.5732(3) 1.2910(3) 0.2922(2) 0.0827(16) Uani 1 1 d . . . . .
C130 C 0.5274(4) 1.2389(4) 0.3390(3) 0.114(2) Uani 1 1 d . . . . .
H130 H 0.5445 1.2083 0.3853 0.137 Uiso 1 1 calc R U . . .
C131 C 0.4622(4) 1.2314(4) 0.3208(3) 0.112(2) Uani 1 1 d . . . . .
H131 H 0.4350 1.1959 0.3491 0.134 Uiso 1 1 calc R U . . .
C132 C 0.4443(4) 1.2831(4) 0.2564(4) 0.112(2) Uani 1 1 d . . . . .
H132 H 0.3989 1.2868 0.2382 0.135 Uiso 1 1 calc R U . . .
C133 C 0.4934(5) 1.3387(4) 0.2080(4) 0.119(3) Uani 1 1 d . . . . .
H133 H 0.4764 1.3720 0.1623 0.142 Uiso 1 1 calc R U . . .
C134 C 0.5564(4) 1.3413(3) 0.2275(3) 0.0953(18) Uani 1 1 d . . . . .
H134 H 0.5858 1.3747 0.1991 0.114 Uiso 1 1 calc R U . . .
C135 C 0.6450(4) 1.2947(3) 0.3116(3) 0.0894(18) Uani 1 1 d . . . . .
C136 C 0.7502(4) 1.3580(3) 0.2799(3) 0.112(2) Uani 1 1 d . . . . .
H13A H 0.7819 1.3144 0.2921 0.134 Uiso 1 1 calc R U . . .
H13B H 0.7506 1.3677 0.3180 0.134 Uiso 1 1 calc R U . . .
H13C H 0.7665 1.3963 0.2382 0.134 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       DENZO
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXD Version 2013/2 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

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

_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 C25 1.383(5) . ?
O1 H1O 0.8400 . ?
O2 C25 1.247(5) . ?
O3 C32 1.170(4) . ?
O4 C32 1.222(4) . ?
O4 H4O 0.8400 . ?
O5 C39 1.378(5) . ?
O5 H5O 0.8400 . ?
O6 C39 1.173(5) . ?
O7 C46 1.402(5) . ?
O7 H7O 0.8400 . ?
O8 C46 1.326(5) . ?
O9 C53 1.184(4) . ?
O10 C53 1.209(4) . ?
O10 H10O 0.8400 . ?
O11 C60 1.357(5) . ?
O11 H11O 0.8400 . ?
O12 C60 1.218(5) . ?
O13 C85 1.189(4) . ?
O14 C85 1.200(4) . ?
O14 H14O 0.8400 . ?
O15 C92 1.374(5) . ?
O15 H15O 0.8400 . ?
O16 C92 1.174(5) . ?
O17 C99 1.353(5) . ?
O17 H17O 0.8400 . ?
O18 C99 1.247(5) . ?
O19 C106 1.241(4) . ?
O19 H19O 0.8400 . ?
O20 C106 1.181(4) . ?
O21 C113 1.347(5) . ?
O21 H21O 0.8400 . ?
O22 C113 1.189(5) . ?
O23 C120 1.410(6) . ?
O23 H23O 0.8400 . ?
O24 C120 1.299(6) . ?
O25 C127 1.110(5) . ?
O26 C127 1.469(6) . ?
O26 C128 1.485(7) . ?
O27 C135 1.145(6) . ?
O28 C135 1.396(7) . ?
O28 C136 1.457(8) . ?
C1 C6 1.388(4) . ?
C1 C2 1.412(4) . ?
C1 C18 1.467(4) . ?
C2 C3 1.364(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 C19 1.503(4) . ?
C4 C5 1.385(4) . ?
C4 C26 1.481(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.461(4) . ?
C7 C8 1.414(4) . ?
C7 C12 1.426(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(5) . ?
C9 C33 1.498(4) . ?
C10 C11 1.391(4) . ?
C10 C40 1.486(4) . ?
C11 C12 1.407(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.460(4) . ?
C13 C18 1.395(4) . ?
C13 C14 1.413(4) . ?
C14 C15 1.369(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(4) . ?
C15 C47 1.496(4) . ?
C16 C17 1.389(4) . ?
C16 C54 1.483(4) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C19 C24 1.293(5) . ?
C19 C20 1.453(5) . ?
C20 C21 1.401(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.288(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.446(6) . ?
C22 C25 1.479(4) . ?
C23 C24 1.398(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.258(4) . ?
C26 C31 1.392(5) . ?
C27 C28 1.374(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.251(4) . ?
C29 C32 1.482(5) . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.293(5) . ?
C33 C38 1.515(5) . ?
C34 C35 1.392(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.506(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.292(5) . ?
C36 C39 1.495(5) . ?
C37 C38 1.402(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 C41 1.468(5) . ?
C40 C45 1.538(5) . ?
C41 C42 1.379(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.552(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.451(6) . ?
C43 C46 1.480(4) . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C47 C52 1.258(4) . ?
C47 C48 1.380(4) . ?
C48 C49 1.388(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.250(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(5) . ?
C50 C53 1.484(5) . ?
C51 C52 1.381(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C54 C59 1.304(4) . ?
C54 C55 1.523(5) . ?
C55 C56 1.382(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.296(5) . ?
C56 H56 0.9500 . ?
C57 C60 1.472(5) . ?
C57 C58 1.511(6) . ?
C58 C59 1.374(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C66 1.391(4) . ?
C61 C62 1.416(4) . ?
C61 C78 1.465(4) . ?
C62 C63 1.368(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.408(4) . ?
C63 C79 1.486(4) . ?
C64 C65 1.378(4) . ?
C64 C86 1.480(4) . ?
C65 C66 1.391(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.458(4) . ?
C67 C72 1.385(4) . ?
C67 C68 1.403(4) . ?
C68 C69 1.370(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.384(4) . ?
C69 C93 1.501(4) . ?
C70 C71 1.387(4) . ?
C70 C100 1.475(4) . ?
C71 C72 1.394(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.465(4) . ?
C73 C74 1.417(4) . ?
C73 C78 1.420(4) . ?
C74 C75 1.379(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.412(5) . ?
C75 C107 1.517(4) . ?
C76 C77 1.413(4) . ?
C76 C114 1.482(4) . ?
C77 C78 1.402(4) . ?
C77 H77 0.9500 . ?
C79 C80 1.265(4) . ?
C79 C84 1.390(4) . ?
C80 C81 1.386(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.366(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.262(4) . ?
C82 C85 1.495(5) . ?
C83 C84 1.386(4) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C86 C87 1.314(5) . ?
C86 C91 1.532(5) . ?
C87 C88 1.383(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.509(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.304(5) . ?
C89 C92 1.472(5) . ?
C90 C91 1.365(4) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C93 C94 1.304(5) . ?
C93 C98 1.453(5) . ?
C94 C95 1.408(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.449(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.304(5) . ?
C96 C99 1.495(4) . ?
C97 C98 1.401(5) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C100 C105 1.254(4) . ?
C100 C101 1.404(5) . ?
C101 C102 1.372(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.260(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.388(5) . ?
C103 C106 1.476(5) . ?
C104 C105 1.385(5) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C107 C112 1.296(5) . ?
C107 C108 1.510(5) . ?
C108 C109 1.421(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.295(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.482(6) . ?
C110 C113 1.501(5) . ?
C111 C112 1.399(5) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C114 C119 1.464(6) . ?
C114 C115 1.554(5) . ?
C115 C116 1.386(4) . ?
C115 H115 0.9500 . ?
C116 C117 1.445(6) . ?
C116 H116 0.9500 . ?
C117 C120 1.486(4) . ?
C117 C118 1.541(6) . ?
C118 C119 1.376(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C121 C126 1.297(7) . ?
C121 C127 1.449(7) . ?
C121 C122 1.534(8) . ?
C122 C123 1.393(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.299(11) . ?
C123 H123 0.9500 . ?
C124 C125 1.507(12) . ?
C124 H124 0.9500 . ?
C125 C126 1.441(10) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C129 C134 1.332(7) . ?
C129 C135 1.486(9) . ?
C129 C130 1.498(9) . ?
C130 C131 1.390(10) . ?
C130 H130 0.9500 . ?
C131 C132 1.338(9) . ?
C131 H131 0.9500 . ?
C132 C133 1.592(11) . ?
C132 H132 0.9500 . ?
C133 C134 1.319(10) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?

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
C25 O1 H1O 109.5 . . ?
C32 O4 H4O 109.5 . . ?
C39 O5 H5O 109.5 . . ?
C46 O7 H7O 109.5 . . ?
C53 O10 H10O 109.5 . . ?
C60 O11 H11O 109.5 . . ?
C85 O14 H14O 109.5 . . ?
C92 O15 H15O 109.5 . . ?
C99 O17 H17O 109.5 . . ?
C106 O19 H19O 109.5 . . ?
C113 O21 H21O 109.5 . . ?
C120 O23 H23O 109.5 . . ?
C127 O26 C128 125.2(4) . . ?
C135 O28 C136 123.5(5) . . ?
C6 C1 C2 116.7(3) . . ?
C6 C1 C18 120.8(2) . . ?
C2 C1 C18 122.4(2) . . ?
C3 C2 C1 124.1(2) . . ?
C3 C2 H2 118.0 . . ?
C1 C2 H2 118.0 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 C19 118.7(2) . . ?
C4 C3 C19 122.1(3) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C26 119.1(2) . . ?
C3 C4 C26 123.4(2) . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 C7 118.9(3) . . ?
C5 C6 C7 122.2(2) . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 C6 120.6(3) . . ?
C12 C7 C6 119.5(2) . . ?
C9 C8 C7 122.1(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 C33 117.9(3) . . ?
C10 C9 C33 124.2(2) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 C40 118.7(3) . . ?
C9 C10 C40 121.0(3) . . ?
C10 C11 C12 122.5(3) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 117.3(2) . . ?
C11 C12 C13 121.3(3) . . ?
C7 C12 C13 121.3(2) . . ?
C18 C13 C14 119.2(2) . . ?
C18 C13 C12 117.5(3) . . ?
C14 C13 C12 123.2(2) . . ?
C15 C14 C13 124.0(2) . . ?
C15 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C14 C15 C16 116.5(3) . . ?
C14 C15 C47 119.4(2) . . ?
C16 C15 C47 123.9(2) . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 C54 120.8(2) . . ?
C15 C16 C54 119.5(3) . . ?
C18 C17 C16 124.3(2) . . ?
C18 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C17 C18 C13 116.3(3) . . ?
C17 C18 C1 122.2(2) . . ?
C13 C18 C1 121.3(2) . . ?
C24 C19 C20 118.4(3) . . ?
C24 C19 C3 117.1(3) . . ?
C20 C19 C3 124.3(3) . . ?
C21 C20 C19 125.6(3) . . ?
C21 C20 H20 117.2 . . ?
C19 C20 H20 117.2 . . ?
C22 C21 C20 115.2(4) . . ?
C22 C21 H21 122.4 . . ?
C20 C21 H21 122.4 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 C25 115.4(3) . . ?
C23 C22 C25 125.0(3) . . ?
C24 C23 C22 124.9(3) . . ?
C24 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
C19 C24 C23 116.1(3) . . ?
C19 C24 H24 121.9 . . ?
C23 C24 H24 121.9 . . ?
O2 C25 O1 124.3(3) . . ?
O2 C25 C22 111.7(3) . . ?
O1 C25 C22 123.9(3) . . ?
C27 C26 C31 114.8(3) . . ?
C27 C26 C4 117.3(3) . . ?
C31 C26 C4 127.8(3) . . ?
C26 C27 C28 118.0(3) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C27 C28 C29 126.3(3) . . ?
C27 C28 H28 116.9 . . ?
C29 C28 H28 116.9 . . ?
C30 C29 C28 116.7(3) . . ?
C30 C29 C32 115.9(3) . . ?
C28 C29 C32 127.4(3) . . ?
C29 C30 C31 116.3(3) . . ?
C29 C30 H30 121.9 . . ?
C31 C30 H30 121.9 . . ?
C30 C31 C26 127.8(3) . . ?
C30 C31 H31 116.1 . . ?
C26 C31 H31 116.1 . . ?
O3 C32 O4 120.1(3) . . ?
O3 C32 C29 112.8(3) . . ?
O4 C32 C29 127.1(3) . . ?
C34 C33 C9 111.8(3) . . ?
C34 C33 C38 119.3(3) . . ?
C9 C33 C38 128.9(3) . . ?
C33 C34 C35 111.6(4) . . ?
C33 C34 H34 124.2 . . ?
C35 C34 H34 124.2 . . ?
C34 C35 C36 128.9(3) . . ?
C34 C35 H35 115.5 . . ?
C36 C35 H35 115.5 . . ?
C37 C36 C39 112.1(4) . . ?
C37 C36 C35 120.3(3) . . ?
C39 C36 C35 127.6(3) . . ?
C36 C37 C38 110.7(4) . . ?
C36 C37 H37 124.6 . . ?
C38 C37 H37 124.6 . . ?
C37 C38 C33 129.1(3) . . ?
C37 C38 H38 115.5 . . ?
C33 C38 H38 115.5 . . ?
O6 C39 O5 123.7(3) . . ?
O6 C39 C36 110.1(4) . . ?
O5 C39 C36 126.3(3) . . ?
C41 C40 C10 114.7(3) . . ?
C41 C40 C45 123.6(3) . . ?
C10 C40 C45 121.7(3) . . ?
C42 C41 C40 115.2(3) . . ?
C42 C41 H41 122.4 . . ?
C40 C41 H41 122.4 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C46 113.2(3) . . ?
C44 C43 C42 124.7(3) . . ?
C46 C43 C42 122.1(3) . . ?
C45 C44 C43 114.2(3) . . ?
C45 C44 H44 122.9 . . ?
C43 C44 H44 122.9 . . ?
C44 C45 C40 121.6(3) . . ?
C44 C45 H45 119.2 . . ?
C40 C45 H45 119.2 . . ?
O8 C46 O7 127.7(3) . . ?
O8 C46 C43 113.0(3) . . ?
O7 C46 C43 119.3(3) . . ?
C52 C47 C48 115.6(3) . . ?
C52 C47 C15 117.5(3) . . ?
C48 C47 C15 126.8(3) . . ?
C47 C48 C49 126.0(3) . . ?
C47 C48 H48 117.0 . . ?
C49 C48 H48 117.0 . . ?
C50 C49 C48 118.0(3) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C51 116.2(3) . . ?
C49 C50 C53 118.0(3) . . ?
C51 C50 C53 125.8(3) . . ?
C50 C51 C52 125.9(3) . . ?
C50 C51 H51 117.1 . . ?
C52 C51 H51 117.1 . . ?
C47 C52 C51 118.3(3) . . ?
C47 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
O9 C53 O10 120.0(3) . . ?
O9 C53 C50 111.8(3) . . ?
O10 C53 C50 128.2(3) . . ?
C59 C54 C16 111.7(3) . . ?
C59 C54 C55 120.4(3) . . ?
C16 C54 C55 127.9(3) . . ?
C56 C55 C54 127.6(3) . . ?
C56 C55 H55 116.2 . . ?
C54 C55 H55 116.2 . . ?
C57 C56 C55 110.9(3) . . ?
C57 C56 H56 124.5 . . ?
C55 C56 H56 124.5 . . ?
C56 C57 C60 109.6(4) . . ?
C56 C57 C58 122.0(3) . . ?
C60 C57 C58 128.4(3) . . ?
C59 C58 C57 127.1(3) . . ?
C59 C58 H58 116.5 . . ?
C57 C58 H58 116.5 . . ?
C54 C59 C58 112.0(3) . . ?
C54 C59 H59 124.0 . . ?
C58 C59 H59 124.0 . . ?
O12 C60 O11 125.3(3) . . ?
O12 C60 C57 109.6(4) . . ?
O11 C60 C57 125.1(3) . . ?
C66 C61 C62 119.1(3) . . ?
C66 C61 C78 117.9(3) . . ?
C62 C61 C78 123.0(2) . . ?
C63 C62 C61 124.4(2) . . ?
C63 C62 H62 117.8 . . ?
C61 C62 H62 117.8 . . ?
C62 C63 C64 116.0(3) . . ?
C62 C63 C79 119.9(2) . . ?
C64 C63 C79 123.9(2) . . ?
C65 C64 C63 119.7(3) . . ?
C65 C64 C86 120.8(2) . . ?
C63 C64 C86 119.4(3) . . ?
C64 C65 C66 124.7(2) . . ?
C64 C65 H65 117.7 . . ?
C66 C65 H65 117.7 . . ?
C61 C66 C65 116.1(3) . . ?
C61 C66 C67 121.6(3) . . ?
C65 C66 C67 122.3(2) . . ?
C72 C67 C68 117.0(3) . . ?
C72 C67 C66 120.4(2) . . ?
C68 C67 C66 122.6(2) . . ?
C69 C68 C67 124.4(2) . . ?
C69 C68 H68 117.8 . . ?
C67 C68 H68 117.8 . . ?
C68 C69 C70 118.5(2) . . ?
C68 C69 C93 119.1(2) . . ?
C70 C69 C93 122.2(3) . . ?
C69 C70 C71 117.8(3) . . ?
C69 C70 C100 122.7(2) . . ?
C71 C70 C100 119.5(2) . . ?
C70 C71 C72 123.8(3) . . ?
C70 C71 H71 118.1 . . ?
C72 C71 H71 118.1 . . ?
C67 C72 C71 118.4(2) . . ?
C67 C72 C73 119.4(3) . . ?
C71 C72 C73 122.2(2) . . ?
C74 C73 C78 119.8(2) . . ?
C74 C73 C72 120.9(3) . . ?
C78 C73 C72 119.3(3) . . ?
C75 C74 C73 121.9(3) . . ?
C75 C74 H74 119.0 . . ?
C73 C74 H74 119.0 . . ?
C74 C75 C76 119.0(3) . . ?
C74 C75 C107 117.8(3) . . ?
C76 C75 C107 123.2(2) . . ?
C75 C76 C77 119.4(3) . . ?
C75 C76 C114 123.2(3) . . ?
C77 C76 C114 117.4(3) . . ?
C78 C77 C76 122.2(3) . . ?
C78 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C77 C78 C73 117.6(3) . . ?
C77 C78 C61 121.6(3) . . ?
C73 C78 C61 120.8(2) . . ?
C80 C79 C84 114.9(3) . . ?
C80 C79 C63 118.0(3) . . ?
C84 C79 C63 127.1(3) . . ?
C79 C80 C81 118.5(3) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C82 C81 C80 126.1(3) . . ?
C82 C81 H81 116.9 . . ?
C80 C81 H81 116.9 . . ?
C83 C82 C81 116.5(3) . . ?
C83 C82 C85 117.5(3) . . ?
C81 C82 C85 125.9(3) . . ?
C82 C83 C84 117.5(3) . . ?
C82 C83 H83 121.3 . . ?
C84 C83 H83 121.3 . . ?
C83 C84 C79 126.5(3) . . ?
C83 C84 H84 116.8 . . ?
C79 C84 H84 116.8 . . ?
O13 C85 O14 120.9(3) . . ?
O13 C85 C82 110.6(3) . . ?
O14 C85 C82 128.5(3) . . ?
C87 C86 C64 110.4(3) . . ?
C87 C86 C91 121.4(3) . . ?
C64 C86 C91 128.3(3) . . ?
C86 C87 C88 111.2(3) . . ?
C86 C87 H87 124.4 . . ?
C88 C87 H87 124.4 . . ?
C87 C88 C89 126.6(3) . . ?
C87 C88 H88 116.7 . . ?
C89 C88 H88 116.7 . . ?
C90 C89 C92 110.2(4) . . ?
C90 C89 C88 122.6(3) . . ?
C92 C89 C88 127.2(3) . . ?
C89 C90 C91 111.3(3) . . ?
C89 C90 H90 124.4 . . ?
C91 C90 H90 124.4 . . ?
C90 C91 C86 126.9(3) . . ?
C90 C91 H91 116.5 . . ?
C86 C91 H91 116.5 . . ?
O16 C92 O15 124.7(3) . . ?
O16 C92 C89 111.0(4) . . ?
O15 C92 C89 124.3(3) . . ?
C94 C93 C98 119.0(3) . . ?
C94 C93 C69 116.1(3) . . ?
C98 C93 C69 125.0(3) . . ?
C93 C94 C95 115.3(3) . . ?
C93 C94 H94 122.4 . . ?
C95 C94 H94 122.4 . . ?
C94 C95 C96 125.2(3) . . ?
C94 C95 H95 117.4 . . ?
C96 C95 H95 117.4 . . ?
C97 C96 C95 119.8(3) . . ?
C97 C96 C99 114.8(3) . . ?
C95 C96 C99 125.4(3) . . ?
C96 C97 C98 114.7(4) . . ?
C96 C97 H97 122.6 . . ?
C98 C97 H97 122.6 . . ?
C97 C98 C93 126.0(3) . . ?
C97 C98 H98 117.0 . . ?
C93 C98 H98 117.0 . . ?
O18 C99 O17 125.5(3) . . ?
O18 C99 C96 110.0(4) . . ?
O17 C99 C96 124.5(3) . . ?
C105 C100 C101 114.8(3) . . ?
C105 C100 C70 117.3(3) . . ?
C101 C100 C70 127.7(3) . . ?
C102 C101 C100 128.2(3) . . ?
C102 C101 H101 115.9 . . ?
C100 C101 H101 115.9 . . ?
C103 C102 C101 116.1(3) . . ?
C103 C102 H102 122.0 . . ?
C101 C102 H102 122.0 . . ?
C102 C103 C104 116.6(3) . . ?
C102 C103 C106 115.7(3) . . ?
C104 C103 C106 127.7(3) . . ?
C105 C104 C103 126.7(3) . . ?
C105 C104 H104 116.7 . . ?
C103 C104 H104 116.7 . . ?
C100 C105 C104 117.6(3) . . ?
C100 C105 H105 121.2 . . ?
C104 C105 H105 121.2 . . ?
O20 C106 O19 121.1(3) . . ?
O20 C106 C103 111.5(3) . . ?
O19 C106 C103 127.3(3) . . ?
C112 C107 C108 119.1(3) . . ?
C112 C107 C75 112.7(3) . . ?
C108 C107 C75 128.3(3) . . ?
C109 C108 C107 128.6(3) . . ?
C109 C108 H108 115.7 . . ?
C107 C108 H108 115.7 . . ?
C110 C109 C108 110.8(4) . . ?
C110 C109 H109 124.6 . . ?
C108 C109 H109 124.6 . . ?
C109 C110 C111 120.2(3) . . ?
C109 C110 C113 111.7(4) . . ?
C111 C110 C113 128.0(3) . . ?
C112 C111 C110 129.5(3) . . ?
C112 C111 H111 115.2 . . ?
C110 C111 H111 115.2 . . ?
C107 C112 C111 111.7(4) . . ?
C107 C112 H112 124.2 . . ?
C111 C112 H112 124.2 . . ?
O22 C113 O21 123.4(3) . . ?
O22 C113 C110 108.7(4) . . ?
O21 C113 C110 127.9(3) . . ?
C119 C114 C76 115.5(3) . . ?
C119 C114 C115 123.9(3) . . ?
C76 C114 C115 120.6(3) . . ?
C116 C115 C114 120.9(4) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C117 114.3(4) . . ?
C115 C116 H116 122.8 . . ?
C117 C116 H116 122.8 . . ?
C116 C117 C120 113.5(4) . . ?
C116 C117 C118 125.2(3) . . ?
C120 C117 C118 121.3(4) . . ?
C119 C118 C117 121.0(4) . . ?
C119 C118 H118 119.5 . . ?
C117 C118 H118 119.5 . . ?
C118 C119 C114 114.6(4) . . ?
C118 C119 H119 122.7 . . ?
C114 C119 H119 122.7 . . ?
O24 C120 O23 128.2(3) . . ?
O24 C120 C117 113.4(4) . . ?
O23 C120 C117 118.4(4) . . ?
C126 C121 C127 113.2(6) . . ?
C126 C121 C122 121.8(5) . . ?
C127 C121 C122 125.0(4) . . ?
C123 C122 C121 128.4(5) . . ?
C123 C122 H122 115.8 . . ?
C121 C122 H122 115.8 . . ?
C124 C123 C122 110.6(8) . . ?
C124 C123 H123 124.7 . . ?
C122 C123 H123 124.7 . . ?
C123 C124 C125 121.7(6) . . ?
C123 C124 H124 119.2 . . ?
C125 C124 H124 119.2 . . ?
C126 C125 C124 128.2(6) . . ?
C126 C125 H125 115.9 . . ?
C124 C125 H125 115.9 . . ?
C121 C126 C125 109.2(7) . . ?
C121 C126 H126 125.4 . . ?
C125 C126 H126 125.4 . . ?
O25 C127 C121 118.1(5) . . ?
O25 C127 O26 120.3(5) . . ?
C121 C127 O26 121.5(4) . . ?
O26 C128 H12A 109.5 . . ?
O26 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
O26 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C134 C129 C135 109.4(6) . . ?
C134 C129 C130 125.9(6) . . ?
C135 C129 C130 124.7(5) . . ?
C131 C130 C129 125.8(5) . . ?
C131 C130 H130 117.1 . . ?
C129 C130 H130 117.1 . . ?
C132 C131 C130 108.2(7) . . ?
C132 C131 H131 125.9 . . ?
C130 C131 H131 125.9 . . ?
C131 C132 C133 124.9(7) . . ?
C131 C132 H132 117.6 . . ?
C133 C132 H132 117.6 . . ?
C134 C133 C132 124.0(6) . . ?
C134 C133 H133 118.0 . . ?
C132 C133 H133 118.0 . . ?
C133 C134 C129 111.0(7) . . ?
C133 C134 H134 124.5 . . ?
C129 C134 H134 124.5 . . ?
O27 C135 O28 127.4(7) . . ?
O27 C135 C129 113.2(6) . . ?
O28 C135 C129 119.3(4) . . ?
O28 C136 H13A 109.5 . . ?
O28 C136 H13B 109.5 . . ?
H13A C136 H13B 109.5 . . ?
O28 C136 H13C 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 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
_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 1.3(4) . . . . ?
C18 C1 C2 C3 -175.1(3) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C19 173.8(3) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C19 C3 C4 C5 -173.4(3) . . . . ?
C2 C3 C4 C26 -177.9(3) . . . . ?
C19 C3 C4 C26 7.0(5) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C26 C4 C5 C6 177.7(3) . . . . ?
C2 C1 C6 C5 -1.3(4) . . . . ?
C18 C1 C6 C5 175.1(3) . . . . ?
C2 C1 C6 C7 178.3(3) . . . . ?
C18 C1 C6 C7 -5.2(4) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C4 C5 C6 C7 -177.9(3) . . . . ?
C1 C6 C7 C8 -170.5(3) . . . . ?
C5 C6 C7 C8 9.1(4) . . . . ?
C1 C6 C7 C12 7.6(4) . . . . ?
C5 C6 C7 C12 -172.8(3) . . . . ?
C12 C7 C8 C9 1.5(5) . . . . ?
C6 C7 C8 C9 179.6(3) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C7 C8 C9 C33 179.0(3) . . . . ?
C8 C9 C10 C11 -2.0(5) . . . . ?
C33 C9 C10 C11 179.8(3) . . . . ?
C8 C9 C10 C40 -178.3(3) . . . . ?
C33 C9 C10 C40 3.5(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C40 C10 C11 C12 177.6(3) . . . . ?
C10 C11 C12 C7 0.8(5) . . . . ?
C10 C11 C12 C13 -177.0(3) . . . . ?
C8 C7 C12 C11 -2.2(4) . . . . ?
C6 C7 C12 C11 179.7(3) . . . . ?
C8 C7 C12 C13 175.6(3) . . . . ?
C6 C7 C12 C13 -2.5(4) . . . . ?
C11 C12 C13 C18 172.8(3) . . . . ?
C7 C12 C13 C18 -4.9(4) . . . . ?
C11 C12 C13 C14 -5.1(5) . . . . ?
C7 C12 C13 C14 177.2(3) . . . . ?
C18 C13 C14 C15 -1.6(5) . . . . ?
C12 C13 C14 C15 176.2(3) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C13 C14 C15 C47 -173.4(3) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C47 C15 C16 C17 173.9(3) . . . . ?
C14 C15 C16 C54 176.6(3) . . . . ?
C47 C15 C16 C54 -8.8(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C54 C16 C17 C18 -176.9(3) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C16 C17 C18 C1 175.2(3) . . . . ?
C14 C13 C18 C17 1.1(4) . . . . ?
C12 C13 C18 C17 -176.9(3) . . . . ?
C14 C13 C18 C1 -174.6(3) . . . . ?
C12 C13 C18 C1 7.4(4) . . . . ?
C6 C1 C18 C17 -177.9(3) . . . . ?
C2 C1 C18 C17 -1.6(4) . . . . ?
C6 C1 C18 C13 -2.4(4) . . . . ?
C2 C1 C18 C13 173.8(3) . . . . ?
C2 C3 C19 C24 90.4(4) . . . . ?
C4 C3 C19 C24 -94.5(4) . . . . ?
C2 C3 C19 C20 -85.4(4) . . . . ?
C4 C3 C19 C20 89.7(4) . . . . ?
C24 C19 C20 C21 1.6(6) . . . . ?
C3 C19 C20 C21 177.4(4) . . . . ?
C19 C20 C21 C22 -1.3(7) . . . . ?
C20 C21 C22 C23 1.8(7) . . . . ?
C20 C21 C22 C25 179.7(4) . . . . ?
C21 C22 C23 C24 -2.9(7) . . . . ?
C25 C22 C23 C24 179.4(4) . . . . ?
C20 C19 C24 C23 -2.3(6) . . . . ?
C3 C19 C24 C23 -178.3(3) . . . . ?
C22 C23 C24 C19 3.1(7) . . . . ?
C21 C22 C25 O2 -165.6(5) . . . . ?
C23 C22 C25 O2 12.2(6) . . . . ?
C21 C22 C25 O1 11.7(6) . . . . ?
C23 C22 C25 O1 -170.5(4) . . . . ?
C5 C4 C26 C27 58.1(4) . . . . ?
C3 C4 C26 C27 -122.2(3) . . . . ?
C5 C4 C26 C31 -118.2(3) . . . . ?
C3 C4 C26 C31 61.5(5) . . . . ?
C31 C26 C27 C28 -1.8(5) . . . . ?
C4 C26 C27 C28 -178.6(3) . . . . ?
C26 C27 C28 C29 2.0(5) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C27 C28 C29 C32 -178.5(3) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C32 C29 C30 C31 178.0(3) . . . . ?
C29 C30 C31 C26 -0.3(5) . . . . ?
C27 C26 C31 C30 1.2(5) . . . . ?
C4 C26 C31 C30 177.6(3) . . . . ?
C30 C29 C32 O3 -177.8(3) . . . . ?
C28 C29 C32 O3 -0.4(5) . . . . ?
C30 C29 C32 O4 1.7(6) . . . . ?
C28 C29 C32 O4 179.1(4) . . . . ?
C8 C9 C33 C34 -123.7(3) . . . . ?
C10 C9 C33 C34 54.5(4) . . . . ?
C8 C9 C33 C38 53.8(4) . . . . ?
C10 C9 C33 C38 -128.0(3) . . . . ?
C9 C33 C34 C35 -179.7(3) . . . . ?
C38 C33 C34 C35 2.5(4) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
C34 C35 C36 C39 179.1(4) . . . . ?
C39 C36 C37 C38 -179.5(3) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C36 C37 C38 C33 1.3(5) . . . . ?
C34 C33 C38 C37 -3.2(5) . . . . ?
C9 C33 C38 C37 179.5(3) . . . . ?
C37 C36 C39 O6 174.8(4) . . . . ?
C35 C36 C39 O6 -5.2(6) . . . . ?
C37 C36 C39 O5 -5.3(6) . . . . ?
C35 C36 C39 O5 174.8(4) . . . . ?
C11 C10 C40 C41 46.3(4) . . . . ?
C9 C10 C40 C41 -137.4(3) . . . . ?
C11 C10 C40 C45 -133.4(3) . . . . ?
C9 C10 C40 C45 42.9(4) . . . . ?
C10 C40 C41 C42 -179.6(3) . . . . ?
C45 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C43 0.0(5) . . . . ?
C41 C42 C43 C44 0.7(5) . . . . ?
C41 C42 C43 C46 -179.2(3) . . . . ?
C46 C43 C44 C45 178.6(3) . . . . ?
C42 C43 C44 C45 -1.4(5) . . . . ?
C43 C44 C45 C40 1.4(4) . . . . ?
C41 C40 C45 C44 -0.8(5) . . . . ?
C10 C40 C45 C44 178.8(3) . . . . ?
C44 C43 C46 O8 -174.9(3) . . . . ?
C42 C43 C46 O8 5.0(5) . . . . ?
C44 C43 C46 O7 5.6(5) . . . . ?
C42 C43 C46 O7 -174.4(3) . . . . ?
C14 C15 C47 C52 113.8(3) . . . . ?
C16 C15 C47 C52 -60.7(5) . . . . ?
C14 C15 C47 C48 -64.4(4) . . . . ?
C16 C15 C47 C48 121.1(3) . . . . ?
C52 C47 C48 C49 0.1(5) . . . . ?
C15 C47 C48 C49 178.3(3) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C48 C49 C50 C51 0.7(5) . . . . ?
C48 C49 C50 C53 -178.7(3) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C53 C50 C51 C52 178.8(4) . . . . ?
C48 C47 C52 C51 0.1(5) . . . . ?
C15 C47 C52 C51 -178.3(3) . . . . ?
C50 C51 C52 C47 0.1(6) . . . . ?
C49 C50 C53 O9 180.0(4) . . . . ?
C51 C50 C53 O9 0.6(6) . . . . ?
C49 C50 C53 O10 1.8(6) . . . . ?
C51 C50 C53 O10 -177.5(4) . . . . ?
C17 C16 C54 C59 -49.7(4) . . . . ?
C15 C16 C54 C59 133.0(3) . . . . ?
C17 C16 C54 C55 129.5(3) . . . . ?
C15 C16 C54 C55 -47.8(4) . . . . ?
C59 C54 C55 C56 -1.3(5) . . . . ?
C16 C54 C55 C56 179.6(3) . . . . ?
C54 C55 C56 C57 0.7(5) . . . . ?
C55 C56 C57 C60 -177.9(3) . . . . ?
C55 C56 C57 C58 1.1(5) . . . . ?
C56 C57 C58 C59 -2.8(6) . . . . ?
C60 C57 C58 C59 176.0(4) . . . . ?
C16 C54 C59 C58 179.1(3) . . . . ?
C55 C54 C59 C58 -0.2(5) . . . . ?
C57 C58 C59 C54 2.1(5) . . . . ?
C56 C57 C60 O12 -175.2(4) . . . . ?
C58 C57 C60 O12 5.8(6) . . . . ?
C56 C57 C60 O11 4.7(6) . . . . ?
C58 C57 C60 O11 -174.2(4) . . . . ?
C66 C61 C62 C63 1.5(5) . . . . ?
C78 C61 C62 C63 -176.6(3) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
C61 C62 C63 C79 175.1(3) . . . . ?
C62 C63 C64 C65 -1.0(4) . . . . ?
C79 C63 C64 C65 -175.9(3) . . . . ?
C62 C63 C64 C86 -177.9(3) . . . . ?
C79 C63 C64 C86 7.2(5) . . . . ?
C63 C64 C65 C66 0.5(5) . . . . ?
C86 C64 C65 C66 177.4(3) . . . . ?
C62 C61 C66 C65 -1.9(4) . . . . ?
C78 C61 C66 C65 176.3(3) . . . . ?
C62 C61 C66 C67 174.0(3) . . . . ?
C78 C61 C66 C67 -7.8(4) . . . . ?
C64 C65 C66 C61 1.0(5) . . . . ?
C64 C65 C66 C67 -174.9(3) . . . . ?
C61 C66 C67 C72 2.5(5) . . . . ?
C65 C66 C67 C72 178.2(3) . . . . ?
C61 C66 C67 C68 -174.4(3) . . . . ?
C65 C66 C67 C68 1.3(5) . . . . ?
C72 C67 C68 C69 -2.4(5) . . . . ?
C66 C67 C68 C69 174.6(3) . . . . ?
C67 C68 C69 C70 2.2(5) . . . . ?
C67 C68 C69 C93 -173.0(3) . . . . ?
C68 C69 C70 C71 -2.0(4) . . . . ?
C93 C69 C70 C71 173.1(3) . . . . ?
C68 C69 C70 C100 178.0(3) . . . . ?
C93 C69 C70 C100 -6.9(5) . . . . ?
C69 C70 C71 C72 2.2(5) . . . . ?
C100 C70 C71 C72 -177.8(3) . . . . ?
C68 C67 C72 C71 2.3(4) . . . . ?
C66 C67 C72 C71 -174.8(3) . . . . ?
C68 C67 C72 C73 -177.4(3) . . . . ?
C66 C67 C72 C73 5.5(4) . . . . ?
C70 C71 C72 C67 -2.4(5) . . . . ?
C70 C71 C72 C73 177.3(3) . . . . ?
C67 C72 C73 C74 170.7(3) . . . . ?
C71 C72 C73 C74 -9.0(5) . . . . ?
C67 C72 C73 C78 -8.0(4) . . . . ?
C71 C72 C73 C78 172.3(3) . . . . ?
C78 C73 C74 C75 -1.1(5) . . . . ?
C72 C73 C74 C75 -179.8(3) . . . . ?
C73 C74 C75 C76 0.1(5) . . . . ?
C73 C74 C75 C107 -179.5(3) . . . . ?
C74 C75 C76 C77 0.5(5) . . . . ?
C107 C75 C76 C77 -179.9(3) . . . . ?
C74 C75 C76 C114 -179.5(3) . . . . ?
C107 C75 C76 C114 0.1(5) . . . . ?
C75 C76 C77 C78 -0.1(5) . . . . ?
C114 C76 C77 C78 179.9(3) . . . . ?
C76 C77 C78 C73 -0.9(5) . . . . ?
C76 C77 C78 C61 176.6(3) . . . . ?
C74 C73 C78 C77 1.5(4) . . . . ?
C72 C73 C78 C77 -179.8(3) . . . . ?
C74 C73 C78 C61 -176.0(3) . . . . ?
C72 C73 C78 C61 2.7(4) . . . . ?
C66 C61 C78 C77 -172.3(3) . . . . ?
C62 C61 C78 C77 5.8(5) . . . . ?
C66 C61 C78 C73 5.1(4) . . . . ?
C62 C61 C78 C73 -176.8(3) . . . . ?
C62 C63 C79 C80 -114.0(3) . . . . ?
C64 C63 C79 C80 60.6(4) . . . . ?
C62 C63 C79 C84 64.4(4) . . . . ?
C64 C63 C79 C84 -120.9(3) . . . . ?
C84 C79 C80 C81 -1.4(5) . . . . ?
C63 C79 C80 C81 177.3(3) . . . . ?
C79 C80 C81 C82 0.4(5) . . . . ?
C80 C81 C82 C83 1.0(5) . . . . ?
C80 C81 C82 C85 -179.2(3) . . . . ?
C81 C82 C83 C84 -1.2(5) . . . . ?
C85 C82 C83 C84 179.0(3) . . . . ?
C82 C83 C84 C79 0.2(5) . . . . ?
C80 C79 C84 C83 1.2(5) . . . . ?
C63 C79 C84 C83 -177.3(3) . . . . ?
C83 C82 C85 O13 178.4(3) . . . . ?
C81 C82 C85 O13 -1.4(5) . . . . ?
C83 C82 C85 O14 -0.3(6) . . . . ?
C81 C82 C85 O14 179.9(4) . . . . ?
C65 C64 C86 C87 48.8(4) . . . . ?
C63 C64 C86 C87 -134.3(3) . . . . ?
C65 C64 C86 C91 -130.1(3) . . . . ?
C63 C64 C86 C91 46.8(4) . . . . ?
C64 C86 C87 C88 -178.9(3) . . . . ?
C91 C86 C87 C88 0.1(4) . . . . ?
C86 C87 C88 C89 -2.2(5) . . . . ?
C87 C88 C89 C90 2.8(6) . . . . ?
C87 C88 C89 C92 -176.9(4) . . . . ?
C92 C89 C90 C91 178.9(3) . . . . ?
C88 C89 C90 C91 -0.7(5) . . . . ?
C89 C90 C91 C86 -1.3(5) . . . . ?
C87 C86 C91 C90 1.8(5) . . . . ?
C64 C86 C91 C90 -179.4(3) . . . . ?
C90 C89 C92 O16 177.9(4) . . . . ?
C88 C89 C92 O16 -2.4(6) . . . . ?
C90 C89 C92 O15 -2.9(5) . . . . ?
C88 C89 C92 O15 176.7(4) . . . . ?
C68 C69 C93 C94 -92.4(4) . . . . ?
C70 C69 C93 C94 92.6(4) . . . . ?
C68 C69 C93 C98 87.2(4) . . . . ?
C70 C69 C93 C98 -87.9(4) . . . . ?
C98 C93 C94 C95 0.0(5) . . . . ?
C69 C93 C94 C95 179.6(3) . . . . ?
C93 C94 C95 C96 -0.9(6) . . . . ?
C94 C95 C96 C97 1.0(6) . . . . ?
C94 C95 C96 C99 179.6(4) . . . . ?
C95 C96 C97 C98 -0.2(6) . . . . ?
C99 C96 C97 C98 -178.9(4) . . . . ?
C96 C97 C98 C93 -0.6(7) . . . . ?
C94 C93 C98 C97 0.8(6) . . . . ?
C69 C93 C98 C97 -178.7(4) . . . . ?
C97 C96 C99 O18 169.5(4) . . . . ?
C95 C96 C99 O18 -9.0(6) . . . . ?
C97 C96 C99 O17 -9.4(6) . . . . ?
C95 C96 C99 O17 172.0(4) . . . . ?
C69 C70 C100 C105 119.4(3) . . . . ?
C71 C70 C100 C105 -60.6(4) . . . . ?
C69 C70 C100 C101 -64.4(5) . . . . ?
C71 C70 C100 C101 115.7(3) . . . . ?
C105 C100 C101 C102 0.3(5) . . . . ?
C70 C100 C101 C102 -176.0(3) . . . . ?
C100 C101 C102 C103 -0.1(5) . . . . ?
C101 C102 C103 C104 -0.7(5) . . . . ?
C101 C102 C103 C106 -179.1(3) . . . . ?
C102 C103 C104 C105 1.4(5) . . . . ?
C106 C103 C104 C105 179.7(3) . . . . ?
C101 C100 C105 C104 0.3(5) . . . . ?
C70 C100 C105 C104 177.1(3) . . . . ?
C103 C104 C105 C100 -1.2(5) . . . . ?
C102 C103 C106 O20 175.3(3) . . . . ?
C104 C103 C106 O20 -3.0(5) . . . . ?
C102 C103 C106 O19 -5.0(5) . . . . ?
C104 C103 C106 O19 176.7(4) . . . . ?
C74 C75 C107 C112 126.8(3) . . . . ?
C76 C75 C107 C112 -52.8(4) . . . . ?
C74 C75 C107 C108 -52.6(5) . . . . ?
C76 C75 C107 C108 127.8(4) . . . . ?
C112 C107 C108 C109 1.7(6) . . . . ?
C75 C107 C108 C109 -178.9(4) . . . . ?
C107 C108 C109 C110 -1.0(6) . . . . ?
C108 C109 C110 C111 0.5(5) . . . . ?
C108 C109 C110 C113 178.4(3) . . . . ?
C109 C110 C111 C112 -0.8(6) . . . . ?
C113 C110 C111 C112 -178.3(4) . . . . ?
C108 C107 C112 C111 -1.7(4) . . . . ?
C75 C107 C112 C111 178.9(3) . . . . ?
C110 C111 C112 C107 1.4(5) . . . . ?
C109 C110 C113 O22 -174.3(4) . . . . ?
C111 C110 C113 O22 3.3(6) . . . . ?
C109 C110 C113 O21 5.0(6) . . . . ?
C111 C110 C113 O21 -177.3(4) . . . . ?
C75 C76 C114 C119 136.3(3) . . . . ?
C77 C76 C114 C119 -43.7(4) . . . . ?
C75 C76 C114 C115 -43.7(4) . . . . ?
C77 C76 C114 C115 136.2(3) . . . . ?
C119 C114 C115 C116 -0.1(5) . . . . ?
C76 C114 C115 C116 179.9(3) . . . . ?
C114 C115 C116 C117 -2.1(4) . . . . ?
C115 C116 C117 C120 -177.7(3) . . . . ?
C115 C116 C117 C118 2.4(5) . . . . ?
C116 C117 C118 C119 -0.2(6) . . . . ?
C120 C117 C118 C119 180.0(3) . . . . ?
C117 C118 C119 C114 -2.1(5) . . . . ?
C76 C114 C119 C118 -177.7(3) . . . . ?
C115 C114 C119 C118 2.4(5) . . . . ?
C116 C117 C120 O24 170.6(3) . . . . ?
C118 C117 C120 O24 -9.5(5) . . . . ?
C116 C117 C120 O23 -8.2(5) . . . . ?
C118 C117 C120 O23 171.7(4) . . . . ?
C126 C121 C122 C123 2.8(8) . . . . ?
C127 C121 C122 C123 -178.1(5) . . . . ?
C121 C122 C123 C124 -2.3(8) . . . . ?
C122 C123 C124 C125 2.6(9) . . . . ?
C123 C124 C125 C126 -4.0(12) . . . . ?
C127 C121 C126 C125 177.8(5) . . . . ?
C122 C121 C126 C125 -3.0(7) . . . . ?
C124 C125 C126 C121 3.8(9) . . . . ?
C126 C121 C127 O25 -178.5(5) . . . . ?
C122 C121 C127 O25 2.4(7) . . . . ?
C126 C121 C127 O26 0.8(6) . . . . ?
C122 C121 C127 O26 -178.3(4) . . . . ?
C128 O26 C127 O25 2.8(7) . . . . ?
C128 O26 C127 C121 -176.5(5) . . . . ?
C134 C129 C130 C131 5.1(10) . . . . ?
C135 C129 C130 C131 -175.5(6) . . . . ?
C129 C130 C131 C132 -6.0(9) . . . . ?
C130 C131 C132 C133 4.9(9) . . . . ?
C131 C132 C133 C134 -2.7(10) . . . . ?
C132 C133 C134 C129 0.8(9) . . . . ?
C135 C129 C134 C133 178.7(5) . . . . ?
C130 C129 C134 C133 -1.9(9) . . . . ?
C136 O28 C135 O27 6.6(9) . . . . ?
C136 O28 C135 C129 -176.7(5) . . . . ?
C134 C129 C135 O27 -174.2(5) . . . . ?
C130 C129 C135 O27 6.3(8) . . . . ?
C134 C129 C135 O28 8.6(7) . . . . ?
C130 C129 C135 O28 -170.9(5) . . . . ?

#==============================================================================
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 H1O O8 . . 1_556 2.658(4) 0.840 1.862 157.7 no
O4 H4O O9 . . 1_565 2.571(5) 0.840 1.824 147.1 no
O5 H5O O12 . . 1_564 2.637(3) 0.840 1.843 157.0 no
O7 H7O O2 . . 1_554 2.621(6) 0.840 1.820 158.8 no
O10 H10O O3 . . 1_545 2.643(4) 0.840 1.867 152.9 no
O11 H11O O6 . . 1_546 2.543(3) 0.840 1.750 156.7 no
O14 H14O O20 . . 1_565 2.668(4) 0.840 1.883 154.9 no
O15 H15O O22 . . 1_564 2.521(3) 0.840 1.734 155.2 no
O17 H17O O24 . . 1_554 2.660(5) 0.840 1.851 161.0 no
O19 H19O O13 . . 1_545 2.563(5) 0.840 1.864 139.7 no
O21 H21O O16 . . 1_546 2.655(3) 0.840 1.872 154.5 no
O23 H23O O18 . . 1_556 2.606(6) 0.840 1.790 163.2 no

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




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 -0.030 0.059 1.000 3622 714 ' '
2 0.474 0.620 0.648 8 1 ' '
3 0.526 0.380 0.352 8 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


# start Validation Reply Form
_vrf_PLAT029_1_2D3               
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.837 Note  
RESPONSE:  This problem is provided by the following two aspects:
(1) Diffraction peaks became ambiguous in the wider angle region 
because the solvent molecules contained in the crystals are highly disordered 
to make contrast of electron density ambiguous. 
(2) Diffraction peaks was corrected by DENZO imageprocessing package with 
synchrotron radiation, because X-ray intensity generated by a common lab machine 
is not enough to obtain diffraction data. 
However, the experimental unit we used can enable rotation around the spindle axis only, 
which particularly affects a triclinic crystal such as P-1 crsytal.
;
_vrf_PLAT213_1_2D3               
;
PROBLEM: Atom O4              has ADP max/min Ratio .....        5.2 prolat
RESPONSE:  the large value comes from static and/or dynamic disorder of the carboxy groups 
forming a distorted hydrogen bonded dimer, which is an unique structural nature of the present crystals. 
;
_vrf_PLAT312_1_2D3               
;
PROBLEM: Strange C-O-H Geometry (C-O  <   1.25 Ang) .....        O14 Check 
RESPONSE: The problem also comes from  static and/or dynamic disorder of the carboxy groups 
forming a distorted hydrogen bonded dimer.
;
_vrf_PLAT417_1_2D3               
;
PROBLEM: Short Inter D-H..H-D       H4O    ..  H10O    ..       1.72 Ang.  
RESPONSE: The problem also comes from  static and/or dynamic disorder of the carboxy groups 
forming a distorted hydrogen bonded dimer.
;

# end Validation Reply Form
#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
