# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_RC
_database_code_depnum_ccdc_archive 'CCDC 958843'
_audit_update_record             
;
2013-09-02 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H80 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         929.24

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   44.873(2)
_cell_length_b                   16.4811(10)
_cell_length_c                   16.1764(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.144(7)
_cell_angle_gamma                90
_cell_volume                     11649.9(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       Platlet
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032

_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean 10.000

_diffrn_reflns_number            37961
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16

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

_reflns_number_total             11282
_reflns_number_gt                6080
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2845
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.014
_refine_ls_number_reflns         11282
_refine_ls_number_parameters     634
_refine_ls_number_restraints     80
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1698P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C55 0.15874(8) 0.02683(19) 0.4128(3) 0.0462(9) Uani d U 1.0 . .
H H55A 0.1745 0.0185 0.3798 0.055 Uiso calc R 1.0 . .
H H55B 0.1635 0.0784 0.4446 0.055 Uiso calc R 1.0 . .
C C56 0.16055(9) -0.0422(2) 0.4758(3) 0.0569(10) Uani d U 1.0 . .
H H56A 0.143 -0.0374 0.5033 0.068 Uiso calc R 1.0 . .
H H56B 0.1582 -0.094 0.444 0.068 Uiso calc R 1.0 . .
C C57 0.18944(11) -0.0461(4) 0.5438(4) 0.0893(15) Uani d DU 1.0 A .
H H57A 0.207 -0.0495 0.5164 0.107 Uiso calc R 1.0 . .
H H57B 0.1915 0.0052 0.5765 0.107 Uiso calc R 1.0 . .
C C58 0.19143(15) -0.1153(5) 0.6045(5) 0.126(2) Uani d DU 1.0 . .
H H58A 0.1851 -0.1645 0.5699 0.151 Uiso calc PR 0.532(16) A 1
H H58B 0.1757 -0.1056 0.6374 0.151 Uiso calc PR 0.532(16) A 1
H H58C 0.1971 -0.1654 0.5781 0.151 Uiso d PR 0.468(16) A 2
H H58D 0.1709 -0.1235 0.616 0.151 Uiso d PR 0.468(16) A 2
C C59A 0.2205(3) -0.1366(13) 0.6677(12) 0.148(4) Uani d PDU 0.532(16) A 1
H H59A 0.2215 -0.1963 0.6741 0.178 Uiso calc PR 0.532(16) A 1
H H59B 0.2195 -0.1133 0.7234 0.178 Uiso calc PR 0.532(16) A 1
C C60A 0.2501(3) -0.1078(16) 0.6458(17) 0.196(7) Uani d PDU 0.532(16) A 1
H H60A 0.246 -0.0917 0.586 0.294 Uiso calc PR 0.532(16) A 1
H H60B 0.2652 -0.1519 0.6559 0.294 Uiso calc PR 0.532(16) A 1
H H60C 0.2582 -0.0612 0.6816 0.294 Uiso calc PR 0.532(16) A 1
C C59B 0.2122(4) -0.0886(13) 0.6929(8) 0.149(4) Uani d PDU 0.468(16) A 2
H H59C 0.2139 -0.0289 0.6981 0.179 Uiso calc PR 0.468(16) A 2
H H59D 0.2046 -0.1108 0.7411 0.179 Uiso calc PR 0.468(16) A 2
C C60B 0.2423(5) -0.1267(16) 0.6875(18) 0.181(6) Uani d PDU 0.468(16) A 2
H H60D 0.2386 -0.169 0.6438 0.271 Uiso calc PR 0.468(16) A 2
H H60E 0.252 -0.1508 0.7424 0.271 Uiso calc PR 0.468(16) A 2
H H60F 0.2558 -0.0851 0.6727 0.271 Uiso calc PR 0.468(16) A 2
O O1 0.02922(5) 0.08517(13) 0.51489(16) 0.0414(6) Uani d . 1.0 . .
O O2 0.02296(5) 0.21888(13) 0.55908(16) 0.0439(6) Uani d . 1.0 . .
O O3 0.04533(5) 0.47934(12) 0.46042(15) 0.0413(6) Uani d . 1.0 . .
O O4 0.06897(5) 0.53035(13) 0.35471(16) 0.0428(6) Uani d . 1.0 . .
O O5 0.11020(5) 0.40846(13) 0.13746(15) 0.0412(6) Uani d . 1.0 . .
O O6 0.11708(6) 0.27510(13) 0.09284(16) 0.0442(6) Uani d . 1.0 . .
O O7 0.09116(5) 0.01452(12) 0.18332(16) 0.0424(6) Uani d . 1.0 . .
O O8 0.06782(5) -0.03294(13) 0.29109(17) 0.0450(6) Uani d . 1.0 . .
C C1 0.10150(7) 0.04891(17) 0.3957(2) 0.0359(8) Uani d . 1.0 . .
C C2 0.07257(8) 0.01694(17) 0.3627(2) 0.0361(8) Uani d . 1.0 . .
C C3 0.04797(8) 0.02886(18) 0.4003(2) 0.0377(8) Uani d . 1.0 . .
C C4 0.05322(7) 0.07663(18) 0.4733(2) 0.0370(8) Uani d . 1.0 . .
C C5 0.08146(7) 0.11102(17) 0.5092(2) 0.0345(7) Uani d . 1.0 . .
C C6 0.10515(7) 0.09680(18) 0.4675(2) 0.0356(7) Uani d . 1.0 . .
H H6 0.1245 0.1211 0.4895 0.043 Uiso calc R 1.0 . .
C C7 0.01187(8) 0.1578(2) 0.4993(3) 0.0464(9) Uani d . 1.0 . .
H H7A 0.0122 0.178 0.4418 0.056 Uiso calc R 1.0 . .
H H7B -0.0097 0.1458 0.5003 0.056 Uiso calc R 1.0 . .
C C8 0.08522(7) 0.16525(18) 0.5861(2) 0.0353(7) Uani d . 1.0 . .
H H8 0.0705 0.1457 0.6196 0.042 Uiso calc R 1.0 . .
C C9 0.07509(7) 0.25044(18) 0.5547(2) 0.0344(7) Uani d . 1.0 . .
C C10 0.04427(7) 0.27173(18) 0.5371(2) 0.0361(8) Uani d . 1.0 . .
C C11 0.03384(8) 0.34774(19) 0.5048(2) 0.0393(8) Uani d . 1.0 . .
C C12 0.05560(8) 0.40184(17) 0.4888(2) 0.0354(7) Uani d . 1.0 . .
C C13 0.08655(7) 0.38383(18) 0.5061(2) 0.0335(7) Uani d . 1.0 . .
C C14 0.09569(7) 0.30770(18) 0.5376(2) 0.0350(7) Uani d . 1.0 . .
H H14 0.1168 0.2939 0.5479 0.042 Uiso calc R 1.0 . .
C C15 0.04223(8) 0.4961(2) 0.3729(2) 0.0426(8) Uani d . 1.0 . .
H H15A 0.0373 0.4452 0.3402 0.051 Uiso calc R 1.0 . .
H H15B 0.0249 0.5341 0.3538 0.051 Uiso calc R 1.0 . .
C C16 0.10974(8) 0.44507(18) 0.4871(2) 0.0366(8) Uani d . 1.0 . .
H H16 0.1014 0.5004 0.4933 0.044 Uiso calc R 1.0 . .
C C17 0.11085(7) 0.43536(17) 0.3950(2) 0.0331(7) Uani d . 1.0 . .
C C18 0.08932(8) 0.47570(17) 0.3316(2) 0.0358(8) Uani d . 1.0 . .
C C19 0.08850(8) 0.46605(18) 0.2461(2) 0.0382(8) Uani d . 1.0 . .
C C20 0.10980(8) 0.41487(18) 0.2232(2) 0.0368(8) Uani d . 1.0 . .
C C21 0.13169(7) 0.37273(17) 0.2833(2) 0.0342(7) Uani d . 1.0 . .
C C22 0.13122(7) 0.38401(17) 0.3683(2) 0.0326(7) Uani d . 1.0 . .
H H22 0.1456 0.355 0.4101 0.039 Uiso calc R 1.0 . .
C C23 0.09621(8) 0.3397(2) 0.0929(2) 0.0440(8) Uani d . 1.0 . .
H H23A 0.087 0.3553 0.0335 0.053 Uiso calc R 1.0 . .
H H23B 0.0795 0.3207 0.1191 0.053 Uiso calc R 1.0 . .
C C24 0.15428(7) 0.31490(19) 0.2563(2) 0.0378(8) Uani d . 1.0 . .
H H24 0.1581 0.3361 0.2017 0.045 Uiso calc R 1.0 . .
C C25 0.13856(7) 0.23284(18) 0.2370(2) 0.0370(8) Uani d . 1.0 . .
C C26 0.11953(8) 0.21831(19) 0.1581(2) 0.0391(8) Uani d . 1.0 . .
C C27 0.10346(8) 0.14591(19) 0.1384(2) 0.0408(8) Uani d . 1.0 . .
C C28 0.10688(7) 0.08754(19) 0.2031(2) 0.0380(8) Uani d . 1.0 . .
C C29 0.12573(7) 0.09908(18) 0.2828(2) 0.0383(8) Uani d . 1.0 . .
C C30 0.14120(7) 0.17261(18) 0.2985(2) 0.0382(8) Uani d . 1.0 . .
H H30 0.154 0.182 0.3531 0.046 Uiso calc R 1.0 . .
C C31 0.06356(8) 0.0064(2) 0.2114(2) 0.0425(8) Uani d . 1.0 . .
H H31A 0.0548 0.0609 0.2156 0.051 Uiso calc R 1.0 . .
H H31B 0.0487 -0.0249 0.1687 0.051 Uiso calc R 1.0 . .
C C32 0.12759(8) 0.03446(18) 0.3515(2) 0.0391(8) Uani d . 1.0 . .
H H32 0.1234 -0.0188 0.3215 0.047 Uiso calc R 1.0 . .
C C33 0.01690(8) -0.0071(2) 0.3649(3) 0.0463(9) Uani d . 1.0 . .
H H33A 0.0192 -0.0613 0.3422 0.056 Uiso calc R 1.0 . .
H H33B 0.0056 0.0277 0.3193 0.056 Uiso calc R 1.0 . .
H H33C 0.0056 -0.0112 0.41 0.056 Uiso calc R 1.0 . .
C C34 0.00005(8) 0.3681(2) 0.4867(3) 0.0494(10) Uani d . 1.0 . .
H H34A -0.0052 0.4033 0.4367 0.059 Uiso calc R 1.0 . .
H H34B -0.0045 0.3961 0.5358 0.059 Uiso calc R 1.0 . .
H H34C -0.012 0.3179 0.476 0.059 Uiso calc R 1.0 . .
C C35 0.06546(9) 0.5122(2) 0.1799(3) 0.0495(9) Uani d . 1.0 . .
H H35A 0.0632 0.4857 0.1246 0.059 Uiso calc R 1.0 . .
H H35B 0.0726 0.568 0.1764 0.059 Uiso calc R 1.0 . .
H H35C 0.0457 0.5127 0.1958 0.059 Uiso calc R 1.0 . .
C C36 0.08340(9) 0.1312(2) 0.0519(3) 0.0527(10) Uani d . 1.0 . .
H H36A 0.0958 0.1342 0.0093 0.063 Uiso calc R 1.0 . .
H H36B 0.0673 0.1726 0.0398 0.063 Uiso calc R 1.0 . .
H H36C 0.0741 0.0773 0.0503 0.063 Uiso calc R 1.0 . .
C C37 0.11711(7) 0.16212(18) 0.6450(2) 0.0367(8) Uani d . 1.0 . .
H H37A 0.1232 0.1048 0.6567 0.044 Uiso calc R 1.0 . .
H H37B 0.132 0.1878 0.6165 0.044 Uiso calc R 1.0 . .
C C38 0.11793(8) 0.2054(2) 0.7284(2) 0.0448(9) Uani d . 1.0 . .
H H38A 0.1103 0.2615 0.716 0.054 Uiso calc R 1.0 . .
H H38B 0.1038 0.1775 0.7579 0.054 Uiso calc R 1.0 . .
C C39 0.14909(9) 0.2089(2) 0.7867(3) 0.0510(9) Uani d . 1.0 . .
H H39A 0.1634 0.2349 0.7563 0.061 Uiso calc R 1.0 . .
H H39B 0.1564 0.1528 0.8009 0.061 Uiso calc R 1.0 . .
C C40 0.15019(11) 0.2546(2) 0.8681(3) 0.0626(11) Uani d . 1.0 . .
H H40A 0.1714 0.2527 0.9031 0.075 Uiso calc R 1.0 . .
H H40B 0.1369 0.2265 0.9002 0.075 Uiso calc R 1.0 . .
C C41 0.14028(12) 0.3425(2) 0.8566(3) 0.0732(13) Uani d . 1.0 . .
H H41A 0.1189 0.3447 0.823 0.088 Uiso calc R 1.0 . .
H H41B 0.1407 0.3664 0.913 0.088 Uiso calc R 1.0 . .
C C42 0.15988(13) 0.3922(3) 0.8135(4) 0.0860(16) Uani d . 1.0 . .
H H42A 0.1604 0.3674 0.7588 0.103 Uiso calc R 1.0 . .
H H42B 0.1807 0.3948 0.8492 0.103 Uiso calc R 1.0 . .
H H42C 0.1515 0.4472 0.8041 0.103 Uiso calc R 1.0 . .
C C43 0.14111(8) 0.43999(19) 0.5492(2) 0.0389(8) Uani d . 1.0 . .
H H43A 0.1383 0.4424 0.6081 0.047 Uiso calc R 1.0 . .
H H43B 0.1507 0.3872 0.5418 0.047 Uiso calc R 1.0 . .
C C44 0.16239(8) 0.50808(19) 0.5360(3) 0.0451(9) Uani d . 1.0 . .
H H44A 0.1641 0.5077 0.4761 0.054 Uiso calc R 1.0 . .
H H44B 0.1533 0.5607 0.5468 0.054 Uiso calc R 1.0 . .
C C45 0.19411(9) 0.5013(2) 0.5931(3) 0.0574(11) Uani d . 1.0 . .
H H45A 0.2035 0.4495 0.5813 0.069 Uiso calc R 1.0 . .
H H45B 0.1925 0.5003 0.6531 0.069 Uiso calc R 1.0 . .
C C46 0.21492(10) 0.5725(3) 0.5799(4) 0.0806(15) Uani d . 1.0 . .
H H46A 0.2145 0.5766 0.5186 0.097 Uiso calc R 1.0 . .
H H46B 0.2062 0.6233 0.5967 0.097 Uiso calc R 1.0 . .
C C47 0.24710(12) 0.5669(4) 0.6269(5) 0.103(2) Uani d . 1.0 . .
H H47A 0.2569 0.5198 0.6057 0.123 Uiso calc R 1.0 . .
H H47B 0.2479 0.5578 0.6878 0.123 Uiso calc R 1.0 . .
C C48 0.26494(18) 0.6439(6) 0.6169(7) 0.178(5) Uani d . 1.0 . .
H H48A 0.2552 0.6907 0.6372 0.214 Uiso calc R 1.0 . .
H H48B 0.2651 0.6516 0.5569 0.214 Uiso calc R 1.0 . .
H H48C 0.286 0.6387 0.6502 0.214 Uiso calc R 1.0 . .
C C49 0.18525(8) 0.3091(2) 0.3187(3) 0.0451(9) Uani d . 1.0 . .
H H49A 0.182 0.2911 0.3744 0.054 Uiso calc R 1.0 . .
H H49B 0.1977 0.2673 0.2983 0.054 Uiso calc R 1.0 . .
C C50 0.20301(9) 0.3880(2) 0.3308(3) 0.0578(11) Uani d . 1.0 . .
H H50A 0.1896 0.4316 0.3436 0.069 Uiso calc R 1.0 . .
H H50B 0.2087 0.4022 0.277 0.069 Uiso calc R 1.0 . .
C C51 0.23171(9) 0.3844(2) 0.4012(3) 0.0658(13) Uani d . 1.0 . .
H H51A 0.2261 0.3679 0.4546 0.079 Uiso calc R 1.0 . .
H H51B 0.2409 0.4392 0.4099 0.079 Uiso calc R 1.0 . .
C C52 0.25536(10) 0.3253(3) 0.3825(3) 0.0698(13) Uani d . 1.0 . .
H H52A 0.2458 0.2711 0.3713 0.084 Uiso calc R 1.0 . .
H H52B 0.2615 0.3431 0.3302 0.084 Uiso calc R 1.0 . .
C C53 0.28359(10) 0.3182(3) 0.4530(4) 0.0817(15) Uani d . 1.0 . .
H H53A 0.2926 0.3728 0.4661 0.098 Uiso calc R 1.0 . .
H H53B 0.2777 0.2978 0.5045 0.098 Uiso calc R 1.0 . .
C C54 0.30739(11) 0.2629(3) 0.4322(4) 0.0894(17) Uani d . 1.0 . .
H H54A 0.313 0.2817 0.3802 0.107 Uiso calc R 1.0 . .
H H54B 0.2992 0.2076 0.4235 0.107 Uiso calc R 1.0 . .
H H54C 0.3256 0.2631 0.4791 0.107 Uiso calc R 1.0 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C55 C56 . 1.516(5) ?
C55 C32 . 1.524(5) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C57 . 1.499(7) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 C58 . 1.494(8) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 C59A . 1.506(13) ?
C58 C59B . 1.583(9) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C58 H58C . 0.99 ?
C58 H58D . 0.99 ?
C59A C60A . 1.525(9) ?
C59A H59A . 0.99 ?
C59A H59B . 0.99 ?
C60A H60A . 0.98 ?
C60A H60B . 0.98 ?
C60A H60C . 0.98 ?
C59B C60B . 1.508(9) ?
C59B H59C . 0.99 ?
C59B H59D . 0.99 ?
C60B H60D . 0.98 ?
C60B H60E . 0.98 ?
C60B H60F . 0.98 ?
O1 C4 . 1.401(4) ?
O1 C7 . 1.419(4) ?
O2 C10 . 1.398(4) ?
O2 C7 . 1.407(5) ?
O3 C12 . 1.399(4) ?
O3 C15 . 1.419(4) ?
O4 C18 . 1.393(4) ?
O4 C15 . 1.416(4) ?
O5 C20 . 1.396(4) ?
O5 C23 . 1.411(4) ?
O6 C26 . 1.396(4) ?
O6 C23 . 1.418(4) ?
O7 C28 . 1.395(4) ?
O7 C31 . 1.419(4) ?
O8 C2 . 1.397(4) ?
O8 C31 . 1.417(4) ?
C1 C6 . 1.383(5) ?
C1 C2 . 1.390(5) ?
C1 C32 . 1.523(4) ?
C2 C3 . 1.391(4) ?
C3 C4 . 1.394(5) ?
C3 C33 . 1.503(5) ?
C4 C5 . 1.389(5) ?
C5 C6 . 1.403(4) ?
C5 C8 . 1.509(5) ?
C6 H6 . 0.95 ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.526(4) ?
C8 C37 . 1.529(5) ?
C8 H8 . 1.0 ?
C9 C10 . 1.392(4) ?
C9 C14 . 1.393(4) ?
C10 C11 . 1.396(4) ?
C11 C12 . 1.389(4) ?
C11 C34 . 1.515(5) ?
C12 C13 . 1.385(4) ?
C13 C14 . 1.381(4) ?
C13 C16 . 1.530(4) ?
C14 H14 . 0.95 ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.511(4) ?
C16 C43 . 1.535(5) ?
C16 H16 . 1.0 ?
C17 C22 . 1.384(4) ?
C17 C18 . 1.406(5) ?
C18 C19 . 1.385(5) ?
C19 C20 . 1.386(4) ?
C19 C35 . 1.513(5) ?
C20 C21 . 1.399(5) ?
C21 C22 . 1.392(4) ?
C21 C24 . 1.526(4) ?
C22 H22 . 0.95 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.524(4) ?
C24 C49 . 1.523(5) ?
C24 H24 . 1.0 ?
C25 C26 . 1.386(5) ?
C25 C30 . 1.391(5) ?
C26 C27 . 1.393(5) ?
C27 C28 . 1.404(5) ?
C27 C36 . 1.501(5) ?
C28 C29 . 1.385(5) ?
C29 C30 . 1.391(4) ?
C29 C32 . 1.528(5) ?
C30 H30 . 0.95 ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32 . 1.0 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.518(5) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 C39 . 1.499(5) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 C40 . 1.510(6) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 C41 . 1.514(6) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 C42 . 1.487(7) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.520(4) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C45 . 1.515(6) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 C46 . 1.545(5) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 C47 . 1.474(8) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.528(9) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C50 . 1.513(5) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 C51 . 1.514(6) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.521(6) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.504(7) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.500(6) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C56 C55 C32 . . 113.6(3) ?
C56 C55 H55A . . 108.8 ?
C32 C55 H55A . . 108.8 ?
C56 C55 H55B . . 108.8 ?
C32 C55 H55B . . 108.8 ?
H55A C55 H55B . . 107.7 ?
C57 C56 C55 . . 115.5(4) ?
C57 C56 H56A . . 108.4 ?
C55 C56 H56A . . 108.4 ?
C57 C56 H56B . . 108.4 ?
C55 C56 H56B . . 108.4 ?
H56A C56 H56B . . 107.5 ?
C58 C57 C56 . . 115.3(5) ?
C58 C57 H57A . . 108.4 ?
C56 C57 H57A . . 108.4 ?
C58 C57 H57B . . 108.4 ?
C56 C57 H57B . . 108.4 ?
H57A C57 H57B . . 107.5 ?
C57 C58 C59A . . 122.5(8) ?
C57 C58 C59B . . 108.5(9) ?
C59A C58 C59B . . 37.6(9) ?
C57 C58 H58A . . 106.7 ?
C59A C58 H58A . . 106.7 ?
C59B C58 H58A . . 140.7 ?
C57 C58 H58B . . 106.7 ?
C59A C58 H58B . . 106.7 ?
C59B C58 H58B . . 79.4 ?
H58A C58 H58B . . 106.6 ?
C57 C58 H58C . . 109.7 ?
C59A C58 H58C . . 80.2 ?
C59B C58 H58C . . 117.7 ?
H58A C58 H58C . . 30.8 ?
H58B C58 H58C . . 130.6 ?
C57 C58 H58D . . 108.0 ?
C59A C58 H58D . . 122.7 ?
C59B C58 H58D . . 104.6 ?
H58A C58 H58D . . 80.3 ?
H58B C58 H58D . . 27.4 ?
H58C C58 H58D . . 107.9 ?
C58 C59A C60A . . 115.9(12) ?
C58 C59A H59A . . 108.3 ?
C60A C59A H59A . . 108.3 ?
C58 C59A H59B . . 108.3 ?
C60A C59A H59B . . 108.3 ?
H59A C59A H59B . . 107.4 ?
C60B C59B C58 . . 100.6(13) ?
C60B C59B H59C . . 111.7 ?
C58 C59B H59C . . 111.7 ?
C60B C59B H59D . . 111.6 ?
C58 C59B H59D . . 111.7 ?
H59C C59B H59D . . 109.4 ?
C59B C60B H60D . . 109.5 ?
C59B C60B H60E . . 109.5 ?
H60D C60B H60E . . 109.5 ?
C59B C60B H60F . . 109.4 ?
H60D C60B H60F . . 109.5 ?
H60E C60B H60F . . 109.5 ?
C4 O1 C7 . . 116.7(2) ?
C10 O2 C7 . . 115.3(2) ?
C12 O3 C15 . . 117.1(2) ?
C18 O4 C15 . . 115.9(2) ?
C20 O5 C23 . . 117.6(2) ?
C26 O6 C23 . . 116.2(2) ?
C28 O7 C31 . . 116.1(2) ?
C2 O8 C31 . . 116.7(2) ?
C6 C1 C2 . . 117.4(3) ?
C6 C1 C32 . . 121.8(3) ?
C2 C1 C32 . . 120.7(3) ?
C1 C2 C3 . . 122.9(3) ?
C1 C2 O8 . . 119.6(3) ?
C3 C2 O8 . . 117.4(3) ?
C2 C3 C4 . . 116.9(3) ?
C2 C3 C33 . . 122.5(3) ?
C4 C3 C33 . . 120.6(3) ?
C5 C4 C3 . . 123.2(3) ?
C5 C4 O1 . . 119.1(3) ?
C3 C4 O1 . . 117.6(3) ?
C4 C5 C6 . . 116.7(3) ?
C4 C5 C8 . . 120.4(3) ?
C6 C5 C8 . . 122.7(3) ?
C1 C6 C5 . . 122.8(3) ?
C1 C6 H6 . . 118.6 ?
C5 C6 H6 . . 118.6 ?
O2 C7 O1 . . 112.8(3) ?
O2 C7 H7A . . 109.0 ?
O1 C7 H7A . . 109.0 ?
O2 C7 H7B . . 109.0 ?
O1 C7 H7B . . 109.0 ?
H7A C7 H7B . . 107.8 ?
C5 C8 C9 . . 107.6(3) ?
C5 C8 C37 . . 114.0(3) ?
C9 C8 C37 . . 113.8(3) ?
C5 C8 H8 . . 107.0 ?
C9 C8 H8 . . 107.0 ?
C37 C8 H8 . . 107.0 ?
C10 C9 C14 . . 117.5(3) ?
C10 C9 C8 . . 120.5(3) ?
C14 C9 C8 . . 121.9(3) ?
C9 C10 C11 . . 122.4(3) ?
C9 C10 O2 . . 119.7(3) ?
C11 C10 O2 . . 117.6(3) ?
C12 C11 C10 . . 117.1(3) ?
C12 C11 C34 . . 122.5(3) ?
C10 C11 C34 . . 120.4(3) ?
C13 C12 C11 . . 122.6(3) ?
C13 C12 O3 . . 120.2(3) ?
C11 C12 O3 . . 117.0(3) ?
C14 C13 C12 . . 118.0(3) ?
C14 C13 C16 . . 121.0(3) ?
C12 C13 C16 . . 120.9(3) ?
C13 C14 C9 . . 122.3(3) ?
C13 C14 H14 . . 118.9 ?
C9 C14 H14 . . 118.9 ?
O4 C15 O3 . . 112.9(3) ?
O4 C15 H15A . . 109.0 ?
O3 C15 H15A . . 109.0 ?
O4 C15 H15B . . 109.0 ?
O3 C15 H15B . . 109.0 ?
H15A C15 H15B . . 107.8 ?
C17 C16 C13 . . 107.7(3) ?
C17 C16 C43 . . 114.1(3) ?
C13 C16 C43 . . 113.4(3) ?
C17 C16 H16 . . 107.1 ?
C13 C16 H16 . . 107.1 ?
C43 C16 H16 . . 107.1 ?
C22 C17 C18 . . 117.1(3) ?
C22 C17 C16 . . 123.0(3) ?
C18 C17 C16 . . 119.9(3) ?
C19 C18 O4 . . 118.2(3) ?
C19 C18 C17 . . 122.1(3) ?
O4 C18 C17 . . 119.6(3) ?
C20 C19 C18 . . 118.2(3) ?
C20 C19 C35 . . 121.2(3) ?
C18 C19 C35 . . 120.5(3) ?
C19 C20 O5 . . 118.5(3) ?
C19 C20 C21 . . 122.3(3) ?
O5 C20 C21 . . 119.2(3) ?
C22 C21 C20 . . 117.0(3) ?
C22 C21 C24 . . 121.8(3) ?
C20 C21 C24 . . 121.2(3) ?
C17 C22 C21 . . 123.3(3) ?
C17 C22 H22 . . 118.4 ?
C21 C22 H22 . . 118.4 ?
O5 C23 O6 . . 112.7(3) ?
O5 C23 H23A . . 109.0 ?
O6 C23 H23A . . 109.0 ?
O5 C23 H23B . . 109.0 ?
O6 C23 H23B . . 109.0 ?
H23A C23 H23B . . 107.8 ?
C25 C24 C49 . . 113.0(3) ?
C25 C24 C21 . . 107.8(2) ?
C49 C24 C21 . . 114.5(3) ?
C25 C24 H24 . . 107.0 ?
C49 C24 H24 . . 107.0 ?
C21 C24 H24 . . 107.0 ?
C26 C25 C30 . . 118.0(3) ?
C26 C25 C24 . . 120.1(3) ?
C30 C25 C24 . . 121.8(3) ?
C25 C26 C27 . . 122.5(3) ?
C25 C26 O6 . . 120.4(3) ?
C27 C26 O6 . . 117.0(3) ?
C26 C27 C28 . . 117.0(3) ?
C26 C27 C36 . . 121.4(3) ?
C28 C27 C36 . . 121.7(3) ?
C29 C28 O7 . . 120.1(3) ?
C29 C28 C27 . . 122.7(3) ?
O7 C28 C27 . . 117.2(3) ?
C28 C29 C30 . . 117.6(3) ?
C28 C29 C32 . . 120.1(3) ?
C30 C29 C32 . . 122.1(3) ?
C29 C30 C25 . . 122.2(4) ?
C29 C30 H30 . . 118.9 ?
C25 C30 H30 . . 118.9 ?
O8 C31 O7 . . 112.8(3) ?
O8 C31 H31A . . 109.0 ?
O7 C31 H31A . . 109.0 ?
O8 C31 H31B . . 109.0 ?
O7 C31 H31B . . 109.0 ?
H31A C31 H31B . . 107.8 ?
C1 C32 C55 . . 113.4(3) ?
C1 C32 C29 . . 108.2(2) ?
C55 C32 C29 . . 114.9(3) ?
C1 C32 H32 . . 106.6 ?
C55 C32 H32 . . 106.6 ?
C29 C32 H32 . . 106.6 ?
C3 C33 H33A . . 109.5 ?
C3 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C3 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C11 C34 H34A . . 109.5 ?
C11 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C11 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C19 C35 H35A . . 109.5 ?
C19 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C19 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C27 C36 H36A . . 109.5 ?
C27 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C27 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C8 . . 111.6(3) ?
C38 C37 H37A . . 109.3 ?
C8 C37 H37A . . 109.3 ?
C38 C37 H37B . . 109.3 ?
C8 C37 H37B . . 109.3 ?
H37A C37 H37B . . 108.0 ?
C39 C38 C37 . . 114.0(3) ?
C39 C38 H38A . . 108.7 ?
C37 C38 H38A . . 108.7 ?
C39 C38 H38B . . 108.7 ?
C37 C38 H38B . . 108.7 ?
H38A C38 H38B . . 107.6 ?
C38 C39 C40 . . 114.1(3) ?
C38 C39 H39A . . 108.7 ?
C40 C39 H39A . . 108.7 ?
C38 C39 H39B . . 108.7 ?
C40 C39 H39B . . 108.7 ?
H39A C39 H39B . . 107.6 ?
C39 C40 C41 . . 114.9(4) ?
C39 C40 H40A . . 108.6 ?
C41 C40 H40A . . 108.6 ?
C39 C40 H40B . . 108.6 ?
C41 C40 H40B . . 108.6 ?
H40A C40 H40B . . 107.5 ?
C42 C41 C40 . . 113.3(4) ?
C42 C41 H41A . . 108.9 ?
C40 C41 H41A . . 108.9 ?
C42 C41 H41B . . 108.9 ?
C40 C41 H41B . . 108.9 ?
H41A C41 H41B . . 107.7 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 C16 . . 112.3(3) ?
C44 C43 H43A . . 109.1 ?
C16 C43 H43A . . 109.1 ?
C44 C43 H43B . . 109.1 ?
C16 C43 H43B . . 109.1 ?
H43A C43 H43B . . 107.9 ?
C45 C44 C43 . . 113.1(3) ?
C45 C44 H44A . . 109.0 ?
C43 C44 H44A . . 109.0 ?
C45 C44 H44B . . 109.0 ?
C43 C44 H44B . . 109.0 ?
H44A C44 H44B . . 107.8 ?
C44 C45 C46 . . 111.9(4) ?
C44 C45 H45A . . 109.2 ?
C46 C45 H45A . . 109.2 ?
C44 C45 H45B . . 109.2 ?
C46 C45 H45B . . 109.2 ?
H45A C45 H45B . . 107.9 ?
C47 C46 C45 . . 115.7(5) ?
C47 C46 H46A . . 108.4 ?
C45 C46 H46A . . 108.4 ?
C47 C46 H46B . . 108.4 ?
C45 C46 H46B . . 108.4 ?
H46A C46 H46B . . 107.4 ?
C46 C47 C48 . . 111.7(6) ?
C46 C47 H47A . . 109.3 ?
C48 C47 H47A . . 109.3 ?
C46 C47 H47B . . 109.3 ?
C48 C47 H47B . . 109.3 ?
H47A C47 H47B . . 107.9 ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C50 C49 C24 . . 114.0(3) ?
C50 C49 H49A . . 108.8 ?
C24 C49 H49A . . 108.8 ?
C50 C49 H49B . . 108.8 ?
C24 C49 H49B . . 108.8 ?
H49A C49 H49B . . 107.7 ?
C49 C50 C51 . . 113.3(3) ?
C49 C50 H50A . . 108.9 ?
C51 C50 H50A . . 108.9 ?
C49 C50 H50B . . 108.9 ?
C51 C50 H50B . . 108.9 ?
H50A C50 H50B . . 107.7 ?
C50 C51 C52 . . 112.8(4) ?
C50 C51 H51A . . 109.0 ?
C52 C51 H51A . . 109.0 ?
C50 C51 H51B . . 109.0 ?
C52 C51 H51B . . 109.0 ?
H51A C51 H51B . . 107.8 ?
C53 C52 C51 . . 113.8(4) ?
C53 C52 H52A . . 108.8 ?
C51 C52 H52A . . 108.8 ?
C53 C52 H52B . . 108.8 ?
C51 C52 H52B . . 108.8 ?
H52A C52 H52B . . 107.7 ?
C54 C53 C52 . . 113.4(5) ?
C54 C53 H53A . . 108.9 ?
C52 C53 H53A . . 108.9 ?
C54 C53 H53B . . 108.9 ?
C52 C53 H53B . . 108.9 ?
H53A C53 H53B . . 107.7 ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C32 C55 C56 C57 . . . . -173.1(4) ?
C55 C56 C57 C58 . . . . -178.6(5) ?
C56 C57 C58 C59A . . . . 169.9(13) ?
C56 C57 C58 C59B . . . . -151.1(9) ?
C57 C58 C59A C60A . . . . -23.(3) ?
C59B C58 C59A C60A . . . . -101.(3) ?
C57 C58 C59B C60B . . . . -98.7(17) ?
C59A C58 C59B C60B . . . . 20.9(14) ?
C6 C1 C2 C3 . . . . -2.3(5) ?
C32 C1 C2 C3 . . . . -179.6(3) ?
C6 C1 C2 O8 . . . . -178.9(3) ?
C32 C1 C2 O8 . . . . 3.8(4) ?
C31 O8 C2 C1 . . . . -80.7(4) ?
C31 O8 C2 C3 . . . . 102.5(3) ?
C1 C2 C3 C4 . . . . 1.3(5) ?
O8 C2 C3 C4 . . . . 178.0(3) ?
C1 C2 C3 C33 . . . . -179.0(3) ?
O8 C2 C3 C33 . . . . -2.3(5) ?
C2 C3 C4 C5 . . . . -0.7(5) ?
C33 C3 C4 C5 . . . . 179.6(3) ?
C2 C3 C4 O1 . . . . -176.2(3) ?
C33 C3 C4 O1 . . . . 4.1(5) ?
C7 O1 C4 C5 . . . . 84.3(4) ?
C7 O1 C4 C3 . . . . -100.0(4) ?
C3 C4 C5 C6 . . . . 1.1(5) ?
O1 C4 C5 C6 . . . . 176.5(3) ?
C3 C4 C5 C8 . . . . 177.2(3) ?
O1 C4 C5 C8 . . . . -7.3(4) ?
C2 C1 C6 C5 . . . . 2.7(5) ?
C32 C1 C6 C5 . . . . 180.0(3) ?
C4 C5 C6 C1 . . . . -2.1(5) ?
C8 C5 C6 C1 . . . . -178.2(3) ?
C10 O2 C7 O1 . . . . 91.8(3) ?
C4 O1 C7 O2 . . . . -92.6(3) ?
C4 C5 C8 C9 . . . . -83.6(3) ?
C6 C5 C8 C9 . . . . 92.3(3) ?
C4 C5 C8 C37 . . . . 149.1(3) ?
C6 C5 C8 C37 . . . . -35.0(4) ?
C5 C8 C9 C10 . . . . 83.5(4) ?
C37 C8 C9 C10 . . . . -149.1(3) ?
C5 C8 C9 C14 . . . . -92.3(4) ?
C37 C8 C9 C14 . . . . 35.1(4) ?
C14 C9 C10 C11 . . . . -1.1(5) ?
C8 C9 C10 C11 . . . . -177.1(3) ?
C14 C9 C10 O2 . . . . -175.2(3) ?
C8 C9 C10 O2 . . . . 8.8(5) ?
C7 O2 C10 C9 . . . . -84.8(4) ?
C7 O2 C10 C11 . . . . 100.8(4) ?
C9 C10 C11 C12 . . . . 1.4(5) ?
O2 C10 C11 C12 . . . . 175.6(3) ?
C9 C10 C11 C34 . . . . -179.9(3) ?
O2 C10 C11 C34 . . . . -5.7(5) ?
C10 C11 C12 C13 . . . . -2.1(5) ?
C34 C11 C12 C13 . . . . 179.2(3) ?
C10 C11 C12 O3 . . . . -176.9(3) ?
C34 C11 C12 O3 . . . . 4.5(5) ?
C15 O3 C12 C13 . . . . 81.1(4) ?
C15 O3 C12 C11 . . . . -103.9(3) ?
C11 C12 C13 C14 . . . . 2.5(5) ?
O3 C12 C13 C14 . . . . 177.1(3) ?
C11 C12 C13 C16 . . . . 179.7(3) ?
O3 C12 C13 C16 . . . . -5.6(5) ?
C12 C13 C14 C9 . . . . -2.2(5) ?
C16 C13 C14 C9 . . . . -179.4(3) ?
C10 C9 C14 C13 . . . . 1.5(5) ?
C8 C9 C14 C13 . . . . 177.4(3) ?
C18 O4 C15 O3 . . . . 93.5(3) ?
C12 O3 C15 O4 . . . . -91.6(3) ?
C14 C13 C16 C17 . . . . 92.6(4) ?
C12 C13 C16 C17 . . . . -84.6(4) ?
C14 C13 C16 C43 . . . . -34.7(4) ?
C12 C13 C16 C43 . . . . 148.1(3) ?
C13 C16 C17 C22 . . . . -91.5(3) ?
C43 C16 C17 C22 . . . . 35.4(4) ?
C13 C16 C17 C18 . . . . 84.5(3) ?
C43 C16 C17 C18 . . . . -148.6(3) ?
C15 O4 C18 C19 . . . . 99.0(3) ?
C15 O4 C18 C17 . . . . -84.1(4) ?
C22 C17 C18 C19 . . . . -0.9(4) ?
C16 C17 C18 C19 . . . . -177.1(3) ?
C22 C17 C18 O4 . . . . -177.7(3) ?
C16 C17 C18 O4 . . . . 6.1(4) ?
O4 C18 C19 C20 . . . . 176.7(3) ?
C17 C18 C19 C20 . . . . -0.1(5) ?
O4 C18 C19 C35 . . . . -1.6(5) ?
C17 C18 C19 C35 . . . . -178.5(3) ?
C18 C19 C20 O5 . . . . -176.4(3) ?
C35 C19 C20 O5 . . . . 1.9(5) ?
C18 C19 C20 C21 . . . . 0.5(5) ?
C35 C19 C20 C21 . . . . 178.8(3) ?
C23 O5 C20 C19 . . . . -101.1(3) ?
C23 O5 C20 C21 . . . . 81.9(4) ?
C19 C20 C21 C22 . . . . 0.3(4) ?
O5 C20 C21 C22 . . . . 177.1(3) ?
C19 C20 C21 C24 . . . . 178.2(3) ?
O5 C20 C21 C24 . . . . -4.9(4) ?
C18 C17 C22 C21 . . . . 1.7(4) ?
C16 C17 C22 C21 . . . . 177.8(3) ?
C20 C21 C22 C17 . . . . -1.4(4) ?
C24 C21 C22 C17 . . . . -179.4(3) ?
C20 O5 C23 O6 . . . . -92.5(3) ?
C26 O6 C23 O5 . . . . 92.2(3) ?
C22 C21 C24 C25 . . . . 93.5(4) ?
C20 C21 C24 C25 . . . . -84.4(4) ?
C22 C21 C24 C49 . . . . -33.2(4) ?
C20 C21 C24 C49 . . . . 148.9(3) ?
C49 C24 C25 C26 . . . . -148.9(3) ?
C21 C24 C25 C26 . . . . 83.6(3) ?
C49 C24 C25 C30 . . . . 35.2(4) ?
C21 C24 C25 C30 . . . . -92.4(3) ?
C30 C25 C26 C27 . . . . -0.8(4) ?
C24 C25 C26 C27 . . . . -176.9(3) ?
C30 C25 C26 O6 . . . . -177.1(3) ?
C24 C25 C26 O6 . . . . 6.8(4) ?
C23 O6 C26 C25 . . . . -83.7(4) ?
C23 O6 C26 C27 . . . . 99.7(3) ?
C25 C26 C27 C28 . . . . 1.1(4) ?
O6 C26 C27 C28 . . . . 177.6(3) ?
C25 C26 C27 C36 . . . . -179.0(3) ?
O6 C26 C27 C36 . . . . -2.5(4) ?
C31 O7 C28 C29 . . . . 81.6(4) ?
C31 O7 C28 C27 . . . . -100.6(3) ?
C26 C27 C28 C29 . . . . -1.4(4) ?
C36 C27 C28 C29 . . . . 178.6(3) ?
C26 C27 C28 O7 . . . . -179.1(2) ?
C36 C27 C28 O7 . . . . 0.9(4) ?
O7 C28 C29 C30 . . . . 179.0(2) ?
C27 C28 C29 C30 . . . . 1.4(4) ?
O7 C28 C29 C32 . . . . -4.5(4) ?
C27 C28 C29 C32 . . . . 177.8(3) ?
C28 C29 C30 C25 . . . . -1.0(4) ?
C32 C29 C30 C25 . . . . -177.4(3) ?
C26 C25 C30 C29 . . . . 0.7(4) ?
C24 C25 C30 C29 . . . . 176.7(3) ?
C2 O8 C31 O7 . . . . 93.9(3) ?
C28 O7 C31 O8 . . . . -94.1(3) ?
C6 C1 C32 C55 . . . . 36.9(4) ?
C2 C1 C32 C55 . . . . -146.0(3) ?
C6 C1 C32 C29 . . . . -91.8(4) ?
C2 C1 C32 C29 . . . . 85.4(4) ?
C56 C55 C32 C1 . . . . 59.5(4) ?
C56 C55 C32 C29 . . . . -175.4(3) ?
C28 C29 C32 C1 . . . . -85.1(3) ?
C30 C29 C32 C1 . . . . 91.2(3) ?
C28 C29 C32 C55 . . . . 147.2(3) ?
C30 C29 C32 C55 . . . . -36.5(4) ?
C5 C8 C37 C38 . . . . -169.7(3) ?
C9 C8 C37 C38 . . . . 66.3(3) ?
C8 C37 C38 C39 . . . . -176.4(3) ?
C37 C38 C39 C40 . . . . 177.8(3) ?
C38 C39 C40 C41 . . . . -59.6(5) ?
C39 C40 C41 C42 . . . . -61.7(6) ?
C17 C16 C43 C44 . . . . 63.4(3) ?
C13 C16 C43 C44 . . . . -172.8(3) ?
C16 C43 C44 C45 . . . . -176.5(3) ?
C43 C44 C45 C46 . . . . -178.5(3) ?
C44 C45 C46 C47 . . . . -174.4(4) ?
C45 C46 C47 C48 . . . . -174.1(5) ?
C25 C24 C49 C50 . . . . 173.0(3) ?
C21 C24 C49 C50 . . . . -63.0(4) ?
C24 C49 C50 C51 . . . . 172.3(3) ?
C49 C50 C51 C52 . . . . 65.0(5) ?
C50 C51 C52 C53 . . . . -177.7(4) ?
C51 C52 C53 C54 . . . . -177.3(4) ?

####################################################################### 
# 
# 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_RCP
_database_code_depnum_ccdc_archive 'CCDC 958844'
_audit_update_record             
;
2013-09-02 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C111 H122 N4 O11'
_chemical_formula_moiety         'C111 H122 N4 O11'
_chemical_formula_weight         1688.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.829(11)
_cell_length_b                   16.002(10)
_cell_length_c                   20.195(12)
_cell_angle_alpha                94.815(18)
_cell_angle_beta                 91.045(16)
_cell_angle_gamma                116.086(14)
_cell_volume                     4569(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    814
_cell_measurement_theta_min      8.80
_cell_measurement_theta_max      25.05
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Platlet
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808.00
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  0.984

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            31464
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             15475
_reflns_number_gt                7372
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1085
_refine_ls_wR_factor_ref         0.3493
_refine_ls_number_restraints     98
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15475
_refine_ls_number_parameters     1147
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.015
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4798(3) 1.0077(3) 0.27697(19) 0.0721(10) Uani 1.0 2 d . . .
O2 O 0.3685(3) 0.9948(3) 0.1253(2) 0.0744(11) Uani 1.0 2 d . . .
O3 O 0.4082(3) 0.9250(3) 0.0324(3) 0.0804(11) Uani 1.0 2 d . . .
O4 O 0.4338(4) 0.6429(3) -0.0232(3) 0.1000(14) Uani 1.0 2 d . . .
O5 O 0.4124(3) 0.5119(3) 0.0312(3) 0.0919(13) Uani 1.0 2 d . . .
O6 O 0.3404(3) 0.4334(3) 0.2509(3) 0.0838(12) Uani 1.0 2 d . . .
O7 O 0.3039(3) 0.5037(3) 0.3452(2) 0.0847(12) Uani 1.0 2 d . . .
O8 O 0.2672(3) 0.7796(3) 0.39896(18) 0.0738(10) Uani 1.0 2 d . . .
O9 O 0.2855(3) 0.9078(3) 0.3423(2) 0.0721(10) Uani 1.0 2 d . . .
O10 O 0.5352(8) 0.7743(14) 0.1722(7) 0.347(10) Uani 1.0 2 d . . .
O11 O 0.5052(5) 0.7633(6) 0.2756(4) 0.159(3) Uani 1.0 2 d . . .
N1 N 0.7209(3) 0.8886(3) 0.4789(2) 0.0588(11) Uani 1.0 2 d . . .
N2 N 0.8748(3) 0.9973(3) 0.4018(2) 0.0586(11) Uani 1.0 2 d . . .
N3 N 0.9733(3) 0.8888(3) 0.4373(2) 0.0570(10) Uani 1.0 2 d . . .
N4 N 0.8155(3) 0.7732(3) 0.5065(3) 0.0672(12) Uani 1.0 2 d . . .
C1 C 0.6542(4) 0.8262(4) 0.5159(3) 0.0601(13) Uani 1.0 2 d . . .
C2 C 0.5787(4) 0.8522(4) 0.5213(3) 0.0659(14) Uani 1.0 2 d . . .
C3 C 0.5987(4) 0.9260(4) 0.4880(3) 0.0641(14) Uani 1.0 2 d . . .
C4 C 0.6874(3) 0.9486(4) 0.4597(3) 0.0582(13) Uani 1.0 2 d . . .
C5 C 0.7297(3) 1.0163(4) 0.4164(3) 0.0555(12) Uani 1.0 2 d . . .
C6 C 0.8150(4) 1.0335(4) 0.3874(3) 0.0585(13) Uani 1.0 2 d . . .
C7 C 0.8511(4) 1.0935(4) 0.3359(3) 0.0638(14) Uani 1.0 2 d . . .
C8 C 0.9326(4) 1.0926(4) 0.3203(3) 0.0687(15) Uani 1.0 2 d . . .
C9 C 0.9481(4) 1.0322(4) 0.3622(3) 0.0599(13) Uani 1.0 2 d . . .
C10 C 1.0274(4) 1.0153(4) 0.3636(3) 0.0566(12) Uani 1.0 2 d . . .
C11 C 1.0409(3) 0.9530(4) 0.4025(3) 0.0561(12) Uani 1.0 2 d . . .
C12 C 1.1249(4) 0.9425(4) 0.4098(3) 0.0597(13) Uani 1.0 2 d . . .
C13 C 1.1083(3) 0.8729(4) 0.4469(3) 0.0576(13) Uani 1.0 2 d . . .
C14 C 1.0113(4) 0.8370(4) 0.4638(3) 0.0571(13) Uani 1.0 2 d . . .
C15 C 0.9637(3) 0.7587(4) 0.4989(3) 0.0564(12) Uani 1.0 2 d . . .
C16 C 0.8700(4) 0.7280(4) 0.5158(3) 0.0606(13) Uani 1.0 2 d . . .
C17 C 0.8159(4) 0.6441(4) 0.5463(3) 0.0662(14) Uani 1.0 2 d . . .
C18 C 0.7314(4) 0.6415(4) 0.5563(3) 0.0720(15) Uani 1.0 2 d . . .
C19 C 0.7304(4) 0.7232(4) 0.5325(3) 0.0686(15) Uani 1.0 2 d . . .
C20 C 0.6573(4) 0.7483(4) 0.5389(3) 0.0645(14) Uani 1.0 2 d . . .
C21 C 0.6764(3) 1.0655(4) 0.3937(3) 0.0579(13) Uani 1.0 2 d . . .
C22 C 0.6014(4) 1.0183(4) 0.3472(3) 0.0622(14) Uani 1.0 2 d . . .
C23 C 0.5517(3) 1.0629(4) 0.3227(3) 0.0585(13) Uani 1.0 2 d . . .
C24 C 0.5753(4) 1.1551(4) 0.3436(3) 0.0615(13) Uani 1.0 2 d . . .
C25 C 0.6500(4) 1.2011(4) 0.3901(3) 0.0648(14) Uani 1.0 2 d . . .
C26 C 0.7002(4) 1.1593(4) 0.4147(3) 0.0684(15) Uani 1.0 2 d . . .
C27 C 1.1014(4) 1.0648(4) 0.3176(3) 0.0600(13) Uani 1.0 2 d . . .
C28 C 1.1229(4) 1.0159(4) 0.2662(3) 0.0672(14) Uani 1.0 2 d . . .
C29 C 1.1888(4) 1.0637(5) 0.2212(3) 0.0768(16) Uani 1.0 2 d . . .
C30 C 1.2353(4) 1.1593(5) 0.2269(4) 0.0761(16) Uani 1.0 2 d . . .
C31 C 1.2132(4) 1.2074(4) 0.2783(4) 0.0801(17) Uani 1.0 2 d . . .
C32 C 1.1477(4) 1.1622(4) 0.3229(3) 0.0687(15) Uani 1.0 2 d . . .
C33 C 1.0139(3) 0.7036(4) 0.5188(3) 0.0575(13) Uani 1.0 2 d . . .
C34 C 1.0534(4) 0.6658(4) 0.4727(3) 0.0598(13) Uani 1.0 2 d . . .
C35 C 1.0987(4) 0.6137(4) 0.4917(3) 0.0650(14) Uani 1.0 2 d . . .
C36 C 1.1079(4) 0.6003(4) 0.5574(3) 0.0619(14) Uani 1.0 2 d . . .
C37 C 1.0690(4) 0.6384(4) 0.6031(3) 0.0675(14) Uani 1.0 2 d . . .
C38 C 1.0216(4) 0.6896(4) 0.5848(3) 0.0660(14) Uani 1.0 2 d . . .
C39 C 0.5731(4) 0.6852(4) 0.5735(4) 0.0741(16) Uani 1.0 2 d . . .
C40 C 0.5644(4) 0.7006(5) 0.6391(4) 0.0803(17) Uani 1.0 2 d . . .
C41 C 0.4888(6) 0.6400(6) 0.6717(4) 0.097(3) Uani 1.0 2 d . . .
C42 C 0.4199(5) 0.5622(6) 0.6361(5) 0.095(3) Uani 1.0 2 d . . .
C43 C 0.4276(5) 0.5459(6) 0.5721(5) 0.113(3) Uani 1.0 2 d . . .
C44 C 0.5041(5) 0.6067(6) 0.5386(4) 0.107(3) Uani 1.0 2 d . . .
C45 C 1.3091(5) 1.2103(5) 0.1802(4) 0.099(2) Uani 1.0 2 d . . .
C46 C 1.1583(4) 0.5442(4) 0.5778(4) 0.0803(17) Uani 1.0 2 d . . .
C47 C 0.3373(5) 0.4912(6) 0.6721(5) 0.130(4) Uani 1.0 2 d . . .
C48 C 0.4075(4) 1.0366(4) 0.2643(3) 0.0666(14) Uani 1.0 2 d . . .
C49 C 0.3258(4) 0.9506(4) 0.2336(3) 0.0625(14) Uani 1.0 2 d . . .
C50 C 0.3086(4) 0.9294(4) 0.1657(3) 0.0655(15) Uani 1.0 2 d . . .
C51 C 0.2307(4) 0.8493(4) 0.1372(3) 0.0649(14) Uani 1.0 2 d . . .
C52 C 0.1732(4) 0.7885(4) 0.1800(3) 0.0648(14) Uani 1.0 2 d . . .
C53 C 0.1889(4) 0.8047(4) 0.2486(3) 0.0636(14) Uani 1.0 2 d . . .
C54 C 0.2668(4) 0.8857(4) 0.2743(3) 0.0613(13) Uani 1.0 2 d . . .
C55 C 0.4382(4) 0.9723(5) 0.0958(4) 0.0821(18) Uani 1.0 2 d . . .
C56 C 0.2153(4) 0.8282(4) 0.0624(3) 0.0742(16) Uani 1.0 2 d . . .
C57 C 0.5261(5) 0.8377(5) -0.0014(4) 0.103(3) Uani 1.0 2 d . . .
C58 C 0.4229(5) 0.7837(5) 0.0094(4) 0.0851(18) Uani 1.0 2 d . . .
C59 C 0.3798(5) 0.6863(5) 0.0006(3) 0.0833(18) Uani 1.0 2 d . . .
C60 C 0.2851(5) 0.6345(5) 0.0123(3) 0.0825(17) Uani 1.0 2 d . . .
C61 C 0.2343(5) 0.6815(4) 0.0329(3) 0.0732(15) Uani 1.0 2 d . . .
C62 C 0.2721(4) 0.7769(4) 0.0397(3) 0.0734(15) Uani 1.0 2 d . . .
C63 C 0.3678(5) 0.8271(4) 0.0285(3) 0.0784(17) Uani 1.0 2 d . . .
C64 C 0.4720(5) 0.6068(5) 0.0243(4) 0.094(2) Uani 1.0 2 d . . .
C65 C 0.2427(5) 0.5261(4) 0.0049(4) 0.0847(18) Uani 1.0 2 d . . .
C66 C 0.4731(5) 0.4757(5) 0.1527(4) 0.101(2) Uani 1.0 2 d . . .
C67 C 0.3771(5) 0.4750(4) 0.1408(4) 0.0799(17) Uani 1.0 2 d . . .
C68 C 0.3147(5) 0.4559(4) 0.1908(4) 0.0765(16) Uani 1.0 2 d . . .
C69 C 0.2284(4) 0.4552(4) 0.1827(3) 0.0735(16) Uani 1.0 2 d . . .
C70 C 0.2042(4) 0.4758(4) 0.1215(3) 0.0730(15) Uani 1.0 2 d . . .
C71 C 0.2643(5) 0.4968(4) 0.0707(3) 0.0735(15) Uani 1.0 2 d . . .
C72 C 0.3498(5) 0.4961(4) 0.0820(4) 0.0779(17) Uani 1.0 2 d . . .
C73 C 0.3748(5) 0.5049(5) 0.3033(4) 0.0823(17) Uani 1.0 2 d . . .
C74 C 0.1628(4) 0.4358(4) 0.2399(3) 0.0770(16) Uani 1.0 2 d . . .
C75 C 0.3612(5) 0.6720(5) 0.4272(4) 0.0897(18) Uani 1.0 2 d . . .
C76 C 0.2874(4) 0.6421(5) 0.3711(3) 0.0735(16) Uani 1.0 2 d . . .
C77 C 0.2417(4) 0.6964(4) 0.3583(3) 0.0668(14) Uani 1.0 2 d . . .
C78 C 0.1724(4) 0.6702(4) 0.3088(3) 0.0650(14) Uani 1.0 2 d . . .
C79 C 0.1464(4) 0.5847(4) 0.2706(3) 0.0700(15) Uani 1.0 2 d . . .
C80 C 0.1892(4) 0.5274(4) 0.2822(3) 0.0709(15) Uani 1.0 2 d . . .
C81 C 0.2601(4) 0.5590(5) 0.3313(3) 0.0730(16) Uani 1.0 2 d . . .
C82 C 0.3310(4) 0.8627(4) 0.3747(3) 0.0713(15) Uani 1.0 2 d . . .
C83 C 0.1276(4) 0.7339(4) 0.2946(3) 0.0660(14) Uani 1.0 2 d . . .
C84 C 0.1127(4) 0.7826(4) 0.0376(3) 0.0809(17) Uani 1.0 2 d . . .
C85 C 0.0643(4) 0.8450(5) 0.0488(4) 0.093(2) Uani 1.0 2 d . . .
C86 C -0.0390(5) 0.7983(6) 0.0237(5) 0.114(3) Uani 1.0 2 d . . .
C87 C -0.0827(7) 0.8619(8) 0.0223(6) 0.157(4) Uani 1.0 2 d . . .
C88 C -0.1747(8) 0.8308(11) -0.0140(8) 0.213(6) Uani 1.0 2 d . . .
C89 C -0.2486(11) 0.7491(13) 0.0158(10) 0.294(10) Uani 1.0 2 d . . .
C90 C 0.1381(6) 0.4788(6) -0.0186(4) 0.112(3) Uani 1.0 2 d . . .
C91 C 0.1211(9) 0.5106(11) -0.0900(6) 0.196(5) Uani 1.0 2 d . . .
C92 C 0.1809(12) 0.5162(11) -0.1404(6) 0.247(6) Uani 1.0 2 d . . .
C93 C 0.1754(15) 0.5636(14) -0.2005(7) 0.271(7) Uani 1.0 2 d . . .
C94 C 0.2615(13) 0.6760(13) -0.1779(9) 0.267(8) Uani 1.0 2 d . . .
C95 C 0.3583(14) 0.7159(14) -0.1890(9) 0.273(8) Uani 1.0 2 d . . .
C96 C 0.0587(5) 0.3820(5) 0.2185(4) 0.0897(19) Uani 1.0 2 d . . .
C97 C 0.0292(5) 0.2832(5) 0.1871(4) 0.099(2) Uani 1.0 2 d . . .
C98 C -0.0769(6) 0.2308(5) 0.1715(4) 0.113(3) Uani 1.0 2 d . . .
C99 C -0.1104(7) 0.1326(6) 0.1392(5) 0.134(4) Uani 1.0 2 d . . .
C100 C -0.2154(7) 0.0872(8) 0.1147(6) 0.164(5) Uani 1.0 2 d . . .
C101 C -0.2805(8) 0.0679(9) 0.1681(7) 0.178(5) Uani 1.0 2 d . . .
C102 C 0.0235(4) 0.6844(4) 0.2731(4) 0.0773(16) Uani 1.0 2 d . . .
C103 C -0.0223(4) 0.7489(4) 0.2719(4) 0.0815(17) Uani 1.0 2 d . . .
C104 C -0.1284(5) 0.7003(6) 0.2659(6) 0.129(3) Uani 1.0 2 d . . .
C105 C -0.1725(6) 0.7657(7) 0.2637(6) 0.149(4) Uani 1.0 2 d . . .
C106 C -0.1496(8) 0.8204(8) 0.2070(8) 0.185(5) Uani 1.0 2 d . . .
C107 C -0.2070(9) 0.8700(9) 0.1970(8) 0.205(6) Uani 1.0 2 d . . .
C108 C 0.3806(5) 0.7270(5) 0.1951(4) 0.099(2) Uani 1.0 2 d . . .
C109 C 0.4762(8) 0.7643(11) 0.2111(6) 0.180(6) Uani 1.0 2 d . . .
C110 C 0.5756(9) 0.7353(13) 0.2723(7) 0.295(11) Uani 1.0 2 d . . .
C111 C 0.5996(8) 0.7346(10) 0.3468(6) 0.194(5) Uani 1.0 2 d . . .
H2 H 0.5236 0.8217 0.5448 0.0791 Uiso 1.0 2 calc R . .
H2A H 0.8675 0.9580 0.4316 0.0703 Uiso 1.0 2 calc R . .
H3 H 0.5609 0.9580 0.4837 0.0770 Uiso 1.0 2 calc R . .
H4 H 0.8321 0.8250 0.4872 0.0806 Uiso 1.0 2 calc R . .
H7 H 0.8227 1.1276 0.3164 0.0765 Uiso 1.0 2 calc R . .
H8 H 0.9726 1.1260 0.2875 0.0824 Uiso 1.0 2 calc R . .
H10A H -0.2260 0.1293 0.0859 0.1973 Uiso 1.0 2 calc R . .
H10B H -0.2301 0.0278 0.0871 0.1973 Uiso 1.0 2 calc R . .
H10C H 0.0157 0.6514 0.2280 0.0927 Uiso 1.0 2 calc R . .
H10D H -0.0093 0.6367 0.3038 0.0927 Uiso 1.0 2 calc R . .
H10E H 0.0004 0.7869 0.2340 0.0978 Uiso 1.0 2 calc R . .
H10F H -0.0017 0.7922 0.3133 0.0978 Uiso 1.0 2 calc R . .
H10G H -0.1492 0.6562 0.2248 0.1547 Uiso 1.0 2 calc R . .
H10H H -0.1513 0.6633 0.3042 0.1547 Uiso 1.0 2 calc R . .
H10I H -0.2418 0.7289 0.2629 0.1784 Uiso 1.0 2 calc R . .
H10J H -0.1523 0.8091 0.3050 0.1784 Uiso 1.0 2 calc R . .
H10K H -0.1571 0.7781 0.1663 0.2218 Uiso 1.0 2 calc R . .
H10L H -0.0825 0.8668 0.2128 0.2218 Uiso 1.0 2 calc R . .
H10M H -0.2780 0.1267 0.1886 0.2141 Uiso 1.0 2 calc R . .
H10N H -0.2624 0.0371 0.2019 0.2141 Uiso 1.0 2 calc R . .
H10O H -0.3447 0.0268 0.1498 0.2141 Uiso 1.0 2 calc R . .
H10P H -0.2002 0.9123 0.2369 0.2463 Uiso 1.0 2 calc R . .
H10Q H -0.2733 0.8246 0.1885 0.2463 Uiso 1.0 2 calc R . .
H10R H -0.1858 0.9064 0.1587 0.2463 Uiso 1.0 2 calc R . .
H10S H 0.3473 0.6733 0.2203 0.1188 Uiso 1.0 2 calc R . .
H10T H 0.3682 0.7066 0.1473 0.1188 Uiso 1.0 2 calc R . .
H10U H 0.3586 0.7746 0.2064 0.1188 Uiso 1.0 2 calc R . .
H11A H 0.6307 0.7802 0.2508 0.3538 Uiso 1.0 2 calc R . .
H11B H 0.5532 0.6724 0.2480 0.3538 Uiso 1.0 2 calc R . .
H11C H 0.5711 0.6701 0.3584 0.2324 Uiso 1.0 2 calc R . .
H11D H 0.5748 0.7714 0.3740 0.2324 Uiso 1.0 2 calc R . .
H11E H 0.6682 0.7619 0.3550 0.2324 Uiso 1.0 2 calc R . .
H12 H 1.1830 0.9790 0.3913 0.0716 Uiso 1.0 2 calc R . .
H13 H 1.1522 0.8507 0.4599 0.0691 Uiso 1.0 2 calc R . .
H17 H 0.8362 0.5989 0.5573 0.0795 Uiso 1.0 2 calc R . .
H18 H 0.6808 0.5938 0.5758 0.0864 Uiso 1.0 2 calc R . .
H22 H 0.5839 0.9547 0.3320 0.0746 Uiso 1.0 2 calc R . .
H24 H 0.5413 1.1858 0.3266 0.0739 Uiso 1.0 2 calc R . .
H25 H 0.6669 1.2644 0.4055 0.0777 Uiso 1.0 2 calc R . .
H26 H 0.7518 1.1937 0.4462 0.0821 Uiso 1.0 2 calc R . .
H28 H 1.0926 0.9495 0.2615 0.0806 Uiso 1.0 2 calc R . .
H29 H 1.2017 1.0290 0.1857 0.0922 Uiso 1.0 2 calc R . .
H31 H 1.2443 1.2738 0.2831 0.0961 Uiso 1.0 2 calc R . .
H32 H 1.1339 1.1975 0.3574 0.0825 Uiso 1.0 2 calc R . .
H34 H 1.0496 0.6754 0.4271 0.0718 Uiso 1.0 2 calc R . .
H35 H 1.1240 0.5868 0.4587 0.0780 Uiso 1.0 2 calc R . .
H37 H 1.0743 0.6298 0.6487 0.0810 Uiso 1.0 2 calc R . .
H38 H 0.9947 0.7149 0.6178 0.0792 Uiso 1.0 2 calc R . .
H40 H 0.6116 0.7548 0.6638 0.0963 Uiso 1.0 2 calc R . .
H41 H 0.4848 0.6522 0.7181 0.1169 Uiso 1.0 2 calc R . .
H43 H 0.3802 0.4915 0.5479 0.1353 Uiso 1.0 2 calc R . .
H44 H 0.5080 0.5937 0.4923 0.1289 Uiso 1.0 2 calc R . .
H45A H 1.2882 1.2479 0.1546 0.1185 Uiso 1.0 2 calc R . .
H45B H 1.3191 1.1649 0.1497 0.1185 Uiso 1.0 2 calc R . .
H45C H 1.3683 1.2514 0.2058 0.1185 Uiso 1.0 2 calc R . .
H46A H 1.1119 0.4800 0.5826 0.0964 Uiso 1.0 2 calc R . .
H46B H 1.1944 0.5729 0.6203 0.0964 Uiso 1.0 2 calc R . .
H46C H 1.2012 0.5434 0.5436 0.0964 Uiso 1.0 2 calc R . .
H47A H 0.3613 0.4818 0.7145 0.1560 Uiso 1.0 2 calc R . .
H47B H 0.3074 0.4315 0.6440 0.1560 Uiso 1.0 2 calc R . .
H47C H 0.2910 0.5154 0.6805 0.1560 Uiso 1.0 2 calc R . .
H48A H 0.4285 1.0859 0.2334 0.0799 Uiso 1.0 2 calc R . .
H48B H 0.3910 1.0609 0.3062 0.0799 Uiso 1.0 2 calc R . .
H52 H 0.1207 0.7330 0.1616 0.0777 Uiso 1.0 2 calc R . .
H55A H 0.4965 1.0307 0.0930 0.0985 Uiso 1.0 2 calc R . .
H55B H 0.4534 0.9330 0.1246 0.0985 Uiso 1.0 2 calc R . .
H56 H 0.2447 0.8900 0.0437 0.0890 Uiso 1.0 2 calc R . .
H57A H 0.5626 0.8158 0.0260 0.1232 Uiso 1.0 2 calc R . .
H57B H 0.5462 0.9044 0.0112 0.1232 Uiso 1.0 2 calc R . .
H57C H 0.5369 0.8279 -0.0485 0.1232 Uiso 1.0 2 calc R . .
H61 H 0.1705 0.6465 0.0428 0.0878 Uiso 1.0 2 calc R . .
H64A H 0.5340 0.6128 0.0106 0.1132 Uiso 1.0 2 calc R . .
H64B H 0.4821 0.6441 0.0678 0.1132 Uiso 1.0 2 calc R . .
H65 H 0.2774 0.5079 -0.0298 0.1017 Uiso 1.0 2 calc R . .
H66A H 0.5198 0.5228 0.1275 0.1207 Uiso 1.0 2 calc R . .
H66B H 0.4686 0.4139 0.1379 0.1207 Uiso 1.0 2 calc R . .
H66C H 0.4924 0.4909 0.2003 0.1207 Uiso 1.0 2 calc R . .
H70 H 0.1444 0.4752 0.1148 0.0876 Uiso 1.0 2 calc R . .
H73A H 0.4042 0.5660 0.2847 0.0988 Uiso 1.0 2 calc R . .
H73B H 0.4243 0.4986 0.3301 0.0988 Uiso 1.0 2 calc R . .
H74 H 0.1781 0.3953 0.2682 0.0924 Uiso 1.0 2 calc R . .
H75A H 0.4233 0.7090 0.4108 0.1076 Uiso 1.0 2 calc R . .
H75B H 0.3604 0.6166 0.4450 0.1076 Uiso 1.0 2 calc R . .
H75C H 0.3481 0.7099 0.4624 0.1076 Uiso 1.0 2 calc R . .
H79 H 0.0983 0.5653 0.2360 0.0840 Uiso 1.0 2 calc R . .
H82A H 0.3710 0.8483 0.3432 0.0855 Uiso 1.0 2 calc R . .
H82B H 0.3725 0.9058 0.4123 0.0855 Uiso 1.0 2 calc R . .
H83 H 0.1322 0.7711 0.3380 0.0792 Uiso 1.0 2 calc R . .
H84A H 0.1083 0.7630 -0.0107 0.0971 Uiso 1.0 2 calc R . .
H84B H 0.0789 0.7256 0.0604 0.0971 Uiso 1.0 2 calc R . .
H85A H 0.0980 0.9020 0.0260 0.1121 Uiso 1.0 2 calc R . .
H85B H 0.0685 0.8646 0.0971 0.1121 Uiso 1.0 2 calc R . .
H86A H -0.0442 0.7676 -0.0219 0.1367 Uiso 1.0 2 calc R . .
H86B H -0.0748 0.7488 0.0524 0.1367 Uiso 1.0 2 calc R . .
H87A H -0.0376 0.9188 0.0034 0.1880 Uiso 1.0 2 calc R . .
H87B H -0.0894 0.8811 0.0690 0.1880 Uiso 1.0 2 calc R . .
H88A H -0.1702 0.8126 -0.0614 0.2556 Uiso 1.0 2 calc R . .
H88B H -0.1927 0.8829 -0.0119 0.2556 Uiso 1.0 2 calc R . .
H89A H -0.2752 0.7720 0.0525 0.3530 Uiso 1.0 2 calc R . .
H89B H -0.2202 0.7111 0.0327 0.3530 Uiso 1.0 2 calc R . .
H89C H -0.2988 0.7110 -0.0183 0.3530 Uiso 1.0 2 calc R . .
H90A H 0.1016 0.4954 0.0149 0.1342 Uiso 1.0 2 calc R . .
H90B H 0.1148 0.4100 -0.0226 0.1342 Uiso 1.0 2 calc R . .
H91A H 0.0565 0.4667 -0.1076 0.2354 Uiso 1.0 2 calc R . .
H91B H 0.1223 0.5729 -0.0813 0.2354 Uiso 1.0 2 calc R . .
H92A H 0.1696 0.4517 -0.1562 0.2966 Uiso 1.0 2 calc R . .
H92B H 0.2464 0.5490 -0.1206 0.2966 Uiso 1.0 2 calc R . .
H93A H 0.1126 0.5620 -0.2073 0.3254 Uiso 1.0 2 calc R . .
H93B H 0.1902 0.5352 -0.2413 0.3254 Uiso 1.0 2 calc R . .
H94A H 0.2378 0.7170 -0.1974 0.3205 Uiso 1.0 2 calc R . .
H94B H 0.2587 0.6861 -0.1291 0.3205 Uiso 1.0 2 calc R . .
H95A H 0.3686 0.6831 -0.2289 0.3280 Uiso 1.0 2 calc R . .
H95B H 0.3934 0.7104 -0.1505 0.3280 Uiso 1.0 2 calc R . .
H95C H 0.3803 0.7821 -0.1954 0.3280 Uiso 1.0 2 calc R . .
H96A H 0.0217 0.3795 0.2579 0.1076 Uiso 1.0 2 calc R . .
H96B H 0.0426 0.4169 0.1862 0.1076 Uiso 1.0 2 calc R . .
H97A H 0.0487 0.2490 0.2179 0.1192 Uiso 1.0 2 calc R . .
H97B H 0.0618 0.2853 0.1455 0.1192 Uiso 1.0 2 calc R . .
H98A H -0.1089 0.2286 0.2135 0.1357 Uiso 1.0 2 calc R . .
H98B H -0.0961 0.2664 0.1418 0.1357 Uiso 1.0 2 calc R . .
H99A H -0.1006 0.0940 0.1715 0.1609 Uiso 1.0 2 calc R . .
H99B H -0.0720 0.1333 0.1009 0.1609 Uiso 1.0 2 calc R . .



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

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C23 1.366(6) yes . .
O1 C48 1.436(8) yes . .
O2 C50 1.398(7) yes . .
O2 C55 1.429(9) yes . .
O3 C55 1.392(8) yes . .
O3 C63 1.402(7) yes . .
O4 C59 1.388(11) yes . .
O4 C64 1.413(11) yes . .
O5 C64 1.413(8) yes . .
O5 C72 1.399(9) yes . .
O6 C68 1.397(9) yes . .
O6 C73 1.398(8) yes . .
O7 C73 1.413(9) yes . .
O7 C81 1.385(10) yes . .
O8 C77 1.394(7) yes . .
O8 C82 1.405(7) yes . .
O9 C54 1.381(7) yes . .
O9 C82 1.409(9) yes . .
O10 C109 1.198(19) yes . .
O11 C109 1.376(15) yes . .
O11 C110 1.37(3) yes . .
N1 C1 1.377(6) yes . .
N1 C4 1.362(8) yes . .
N2 C6 1.348(8) yes . .
N2 C9 1.355(7) yes . .
N3 C11 1.369(6) yes . .
N3 C14 1.355(8) yes . .
N4 C16 1.367(9) yes . .
N4 C19 1.371(7) yes . .
C1 C2 1.430(9) yes . .
C1 C20 1.386(9) yes . .
C2 C3 1.327(9) yes . .
C3 C4 1.431(8) yes . .
C4 C5 1.390(7) yes . .
C5 C6 1.403(8) yes . .
C5 C21 1.473(9) yes . .
C6 C7 1.427(8) yes . .
C7 C8 1.338(9) yes . .
C8 C9 1.433(9) yes . .
C9 C10 1.395(9) yes . .
C10 C11 1.404(8) yes . .
C10 C27 1.487(7) yes . .
C11 C12 1.418(9) yes . .
C12 C13 1.328(8) yes . .
C13 C14 1.443(7) yes . .
C14 C15 1.406(7) yes . .
C15 C16 1.401(7) yes . .
C15 C33 1.495(9) yes . .
C16 C17 1.437(8) yes . .
C17 C18 1.340(9) yes . .
C18 C19 1.438(10) yes . .
C19 C20 1.387(9) yes . .
C20 C39 1.501(8) yes . .
C21 C22 1.383(7) yes . .
C21 C26 1.401(8) yes . .
C22 C23 1.383(9) yes . .
C23 C24 1.379(8) yes . .
C24 C25 1.379(7) yes . .
C25 C26 1.354(10) yes . .
C27 C28 1.383(9) yes . .
C27 C32 1.394(7) yes . .
C28 C29 1.397(8) yes . .
C29 C30 1.368(9) yes . .
C30 C31 1.381(10) yes . .
C30 C45 1.501(9) yes . .
C31 C32 1.376(8) yes . .
C33 C34 1.371(8) yes . .
C33 C38 1.383(8) yes . .
C34 C35 1.389(9) yes . .
C35 C36 1.376(9) yes . .
C36 C37 1.363(9) yes . .
C36 C46 1.514(10) yes . .
C37 C38 1.398(10) yes . .
C39 C40 1.349(10) yes . .
C39 C44 1.372(8) yes . .
C40 C41 1.386(10) yes . .
C41 C42 1.372(10) yes . .
C42 C43 1.316(14) yes . .
C42 C47 1.547(11) yes . .
C43 C44 1.405(10) yes . .
C48 C49 1.487(6) yes . .
C49 C50 1.378(9) yes . .
C49 C54 1.395(8) yes . .
C50 C51 1.398(6) yes . .
C51 C52 1.384(8) yes . .
C51 C56 1.512(9) yes . .
C52 C53 1.384(9) yes . .
C53 C54 1.389(6) yes . .
C53 C83 1.527(8) yes . .
C56 C62 1.515(11) yes . .
C56 C84 1.512(8) yes . .
C57 C58 1.505(10) yes . .
C58 C59 1.393(9) yes . .
C58 C63 1.376(12) yes . .
C59 C60 1.394(9) yes . .
C60 C61 1.370(11) yes . .
C60 C65 1.552(9) yes . .
C61 C62 1.365(9) yes . .
C62 C63 1.401(9) yes . .
C65 C71 1.527(10) yes . .
C65 C90 1.534(10) yes . .
C66 C67 1.529(12) yes . .
C67 C68 1.382(10) yes . .
C67 C72 1.375(11) yes . .
C68 C69 1.368(11) yes . .
C69 C70 1.395(10) yes . .
C69 C74 1.525(9) yes . .
C70 C71 1.371(9) yes . .
C71 C72 1.374(11) yes . .
C74 C80 1.514(9) yes . .
C74 C96 1.519(8) yes . .
C75 C76 1.497(9) yes . .
C76 C77 1.390(11) yes . .
C76 C81 1.380(9) yes . .
C77 C78 1.365(8) yes . .
C78 C79 1.396(8) yes . .
C78 C83 1.517(10) yes . .
C79 C80 1.389(11) yes . .
C80 C81 1.369(9) yes . .
C83 C102 1.517(7) yes . .
C84 C85 1.510(12) yes . .
C85 C86 1.523(10) yes . .
C86 C87 1.463(17) yes . .
C87 C88 1.473(17) yes . .
C88 C89 1.50(2) yes . .
C90 C91 1.624(16) yes . .
C91 C92 1.38(2) yes . .
C92 C93 1.50(3) yes . .
C93 C94 1.73(3) yes . .
C94 C95 1.41(3) yes . .
C96 C97 1.513(10) yes . .
C97 C98 1.523(10) yes . .
C98 C99 1.504(11) yes . .
C99 C100 1.544(14) yes . .
C100 C101 1.463(17) yes . .
C102 C103 1.501(11) yes . .
C103 C104 1.506(8) yes . .
C104 C105 1.495(16) yes . .
C105 C106 1.453(19) yes . .
C106 C107 1.47(3) yes . .
C108 C109 1.379(14) yes . .
C110 C111 1.545(19) yes . .
N2 H2A 0.880 no . .
N4 H4 0.880 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C48 H48A 0.990 no . .
C48 H48B 0.990 no . .
C52 H52 0.950 no . .
C55 H55A 0.990 no . .
C55 H55B 0.990 no . .
C56 H56 1.000 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C61 H61 0.950 no . .
C64 H64A 0.990 no . .
C64 H64B 0.990 no . .
C65 H65 1.000 no . .
C66 H66A 0.980 no . .
C66 H66B 0.980 no . .
C66 H66C 0.980 no . .
C70 H70 0.950 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74 1.000 no . .
C75 H75A 0.980 no . .
C75 H75B 0.980 no . .
C75 H75C 0.980 no . .
C79 H79 0.950 no . .
C82 H82A 0.990 no . .
C82 H82B 0.990 no . .
C83 H83 1.000 no . .
C84 H84A 0.990 no . .
C84 H84B 0.990 no . .
C85 H85A 0.990 no . .
C85 H85B 0.990 no . .
C86 H86A 0.990 no . .
C86 H86B 0.990 no . .
C87 H87A 0.990 no . .
C87 H87B 0.990 no . .
C88 H88A 0.990 no . .
C88 H88B 0.990 no . .
C89 H89A 0.980 no . .
C89 H89B 0.980 no . .
C89 H89C 0.980 no . .
C90 H90A 0.990 no . .
C90 H90B 0.990 no . .
C91 H91A 0.990 no . .
C91 H91B 0.990 no . .
C92 H92A 0.990 no . .
C92 H92B 0.990 no . .
C93 H93A 0.990 no . .
C93 H93B 0.990 no . .
C94 H94A 0.990 no . .
C94 H94B 0.990 no . .
C95 H95A 0.980 no . .
C95 H95B 0.980 no . .
C95 H95C 0.980 no . .
C96 H96A 0.990 no . .
C96 H96B 0.990 no . .
C97 H97A 0.990 no . .
C97 H97B 0.990 no . .
C98 H98A 0.990 no . .
C98 H98B 0.990 no . .
C99 H99A 0.990 no . .
C99 H99B 0.990 no . .
C100 H10A 0.990 no . .
C100 H10B 0.990 no . .
C101 H10M 0.980 no . .
C101 H10N 0.980 no . .
C101 H10O 0.980 no . .
C102 H10C 0.990 no . .
C102 H10D 0.990 no . .
C103 H10E 0.990 no . .
C103 H10F 0.990 no . .
C104 H10G 0.990 no . .
C104 H10H 0.990 no . .
C105 H10I 0.990 no . .
C105 H10J 0.990 no . .
C106 H10K 0.990 no . .
C106 H10L 0.990 no . .
C107 H10P 0.980 no . .
C107 H10Q 0.980 no . .
C107 H10R 0.980 no . .
C108 H10S 0.980 no . .
C108 H10T 0.980 no . .
C108 H10U 0.980 no . .
C110 H11A 0.990 no . .
C110 H11B 0.990 no . .
C111 H11C 0.980 no . .
C111 H11D 0.980 no . .
C111 H11E 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C23 O1 C48 117.7(5) yes . . .
C50 O2 C55 115.3(5) yes . . .
C55 O3 C63 116.1(5) yes . . .
C59 O4 C64 116.7(6) yes . . .
C64 O5 C72 115.5(6) yes . . .
C68 O6 C73 116.5(6) yes . . .
C73 O7 C81 117.3(6) yes . . .
C77 O8 C82 117.4(5) yes . . .
C54 O9 C82 117.0(5) yes . . .
C109 O11 C110 107.2(11) yes . . .
C1 N1 C4 107.6(5) yes . . .
C6 N2 C9 107.9(5) yes . . .
C11 N3 C14 107.7(5) yes . . .
C16 N4 C19 107.7(5) yes . . .
N1 C1 C2 107.7(5) yes . . .
N1 C1 C20 125.4(6) yes . . .
C2 C1 C20 126.7(5) yes . . .
C1 C2 C3 108.4(5) yes . . .
C2 C3 C4 107.6(6) yes . . .
N1 C4 C3 108.7(5) yes . . .
N1 C4 C5 125.3(5) yes . . .
C3 C4 C5 125.9(6) yes . . .
C4 C5 C6 124.1(6) yes . . .
C4 C5 C21 117.6(5) yes . . .
C6 C5 C21 118.0(5) yes . . .
N2 C6 C5 127.3(5) yes . . .
N2 C6 C7 109.1(5) yes . . .
C5 C6 C7 123.6(6) yes . . .
C6 C7 C8 107.2(6) yes . . .
C7 C8 C9 107.3(5) yes . . .
N2 C9 C8 108.5(6) yes . . .
N2 C9 C10 126.0(6) yes . . .
C8 C9 C10 125.4(5) yes . . .
C9 C10 C11 125.5(5) yes . . .
C9 C10 C27 116.7(5) yes . . .
C11 C10 C27 117.8(5) yes . . .
N3 C11 C10 125.4(5) yes . . .
N3 C11 C12 108.5(5) yes . . .
C10 C11 C12 126.0(5) yes . . .
C11 C12 C13 108.2(5) yes . . .
C12 C13 C14 107.3(6) yes . . .
N3 C14 C13 108.2(5) yes . . .
N3 C14 C15 126.3(5) yes . . .
C13 C14 C15 125.4(6) yes . . .
C14 C15 C16 123.3(6) yes . . .
C14 C15 C33 119.3(5) yes . . .
C16 C15 C33 117.4(5) yes . . .
N4 C16 C15 125.7(5) yes . . .
N4 C16 C17 108.9(5) yes . . .
C15 C16 C17 125.4(6) yes . . .
C16 C17 C18 107.1(6) yes . . .
C17 C18 C19 108.2(5) yes . . .
N4 C19 C18 108.0(6) yes . . .
N4 C19 C20 127.0(6) yes . . .
C18 C19 C20 124.9(5) yes . . .
C1 C20 C19 126.1(5) yes . . .
C1 C20 C39 116.7(6) yes . . .
C19 C20 C39 117.2(6) yes . . .
C5 C21 C22 118.6(5) yes . . .
C5 C21 C26 123.4(5) yes . . .
C22 C21 C26 117.9(6) yes . . .
C21 C22 C23 120.6(5) yes . . .
O1 C23 C22 114.1(5) yes . . .
O1 C23 C24 124.7(6) yes . . .
C22 C23 C24 121.2(5) yes . . .
C23 C24 C25 117.5(6) yes . . .
C24 C25 C26 122.5(5) yes . . .
C21 C26 C25 120.3(5) yes . . .
C10 C27 C28 121.2(5) yes . . .
C10 C27 C32 120.7(5) yes . . .
C28 C27 C32 118.0(5) yes . . .
C27 C28 C29 120.4(5) yes . . .
C28 C29 C30 121.6(7) yes . . .
C29 C30 C31 117.5(6) yes . . .
C29 C30 C45 121.5(7) yes . . .
C31 C30 C45 121.0(6) yes . . .
C30 C31 C32 122.1(6) yes . . .
C27 C32 C31 120.3(6) yes . . .
C15 C33 C34 121.4(5) yes . . .
C15 C33 C38 120.2(6) yes . . .
C34 C33 C38 118.4(6) yes . . .
C33 C34 C35 120.8(6) yes . . .
C34 C35 C36 121.4(6) yes . . .
C35 C36 C37 117.6(6) yes . . .
C35 C36 C46 121.1(6) yes . . .
C37 C36 C46 121.3(6) yes . . .
C36 C37 C38 121.9(6) yes . . .
C33 C38 C37 119.9(6) yes . . .
C20 C39 C40 122.1(5) yes . . .
C20 C39 C44 119.8(6) yes . . .
C40 C39 C44 118.1(6) yes . . .
C39 C40 C41 122.1(6) yes . . .
C40 C41 C42 119.2(8) yes . . .
C41 C42 C43 119.4(7) yes . . .
C41 C42 C47 120.1(8) yes . . .
C43 C42 C47 120.4(7) yes . . .
C42 C43 C44 121.9(7) yes . . .
C39 C44 C43 119.3(8) yes . . .
O1 C48 C49 105.0(5) yes . . .
C48 C49 C50 122.4(5) yes . . .
C48 C49 C54 119.5(5) yes . . .
C50 C49 C54 118.0(4) yes . . .
O2 C50 C49 117.5(4) yes . . .
O2 C50 C51 120.2(5) yes . . .
C49 C50 C51 122.1(5) yes . . .
C50 C51 C52 117.3(5) yes . . .
C50 C51 C56 120.3(5) yes . . .
C52 C51 C56 122.3(4) yes . . .
C51 C52 C53 123.0(4) yes . . .
C52 C53 C54 117.4(5) yes . . .
C52 C53 C83 121.9(4) yes . . .
C54 C53 C83 120.5(5) yes . . .
O9 C54 C49 117.2(4) yes . . .
O9 C54 C53 120.6(5) yes . . .
C49 C54 C53 122.1(6) yes . . .
O2 C55 O3 112.0(5) yes . . .
C51 C56 C62 107.9(6) yes . . .
C51 C56 C84 113.8(5) yes . . .
C62 C56 C84 115.8(5) yes . . .
C57 C58 C59 120.3(8) yes . . .
C57 C58 C63 122.4(6) yes . . .
C59 C58 C63 117.4(6) yes . . .
O4 C59 C58 117.2(6) yes . . .
O4 C59 C60 121.2(6) yes . . .
C58 C59 C60 121.5(8) yes . . .
C59 C60 C61 118.6(6) yes . . .
C59 C60 C65 118.8(7) yes . . .
C61 C60 C65 122.6(6) yes . . .
C60 C61 C62 122.3(6) yes . . .
C56 C62 C61 122.0(6) yes . . .
C56 C62 C63 120.1(6) yes . . .
C61 C62 C63 117.8(7) yes . . .
O3 C63 C58 118.0(6) yes . . .
O3 C63 C62 119.4(7) yes . . .
C58 C63 C62 122.4(6) yes . . .
O4 C64 O5 112.1(5) yes . . .
C60 C65 C71 107.5(5) yes . . .
C60 C65 C90 112.8(7) yes . . .
C71 C65 C90 114.2(6) yes . . .
C66 C67 C68 120.5(7) yes . . .
C66 C67 C72 122.5(7) yes . . .
C68 C67 C72 116.9(7) yes . . .
O6 C68 C67 118.0(7) yes . . .
O6 C68 C69 119.3(6) yes . . .
C67 C68 C69 122.6(7) yes . . .
C68 C69 C70 117.7(6) yes . . .
C68 C69 C74 120.7(6) yes . . .
C70 C69 C74 121.6(7) yes . . .
C69 C70 C71 121.9(7) yes . . .
C65 C71 C70 123.1(7) yes . . .
C65 C71 C72 119.3(6) yes . . .
C70 C71 C72 117.5(7) yes . . .
O5 C72 C67 116.1(7) yes . . .
O5 C72 C71 120.5(6) yes . . .
C67 C72 C71 123.3(7) yes . . .
O6 C73 O7 112.8(5) yes . . .
C69 C74 C80 108.0(5) yes . . .
C69 C74 C96 114.5(5) yes . . .
C80 C74 C96 114.5(6) yes . . .
C75 C76 C77 120.9(6) yes . . .
C75 C76 C81 122.0(7) yes . . .
C77 C76 C81 117.1(6) yes . . .
O8 C77 C76 117.8(5) yes . . .
O8 C77 C78 119.6(7) yes . . .
C76 C77 C78 122.6(6) yes . . .
C77 C78 C79 118.0(7) yes . . .
C77 C78 C83 120.6(5) yes . . .
C79 C78 C83 121.4(5) yes . . .
C78 C79 C80 121.6(6) yes . . .
C74 C80 C79 121.7(6) yes . . .
C74 C80 C81 120.7(7) yes . . .
C79 C80 C81 117.5(6) yes . . .
O7 C81 C76 117.1(6) yes . . .
O7 C81 C80 119.6(6) yes . . .
C76 C81 C80 123.2(8) yes . . .
O8 C82 O9 112.6(5) yes . . .
C53 C83 C78 108.9(5) yes . . .
C53 C83 C102 114.9(5) yes . . .
C78 C83 C102 115.2(5) yes . . .
C56 C84 C85 113.9(5) yes . . .
C84 C85 C86 113.4(6) yes . . .
C85 C86 C87 114.4(7) yes . . .
C86 C87 C88 119.9(10) yes . . .
C87 C88 C89 110.2(14) yes . . .
C65 C90 C91 111.4(7) yes . . .
C90 C91 C92 120.3(14) yes . . .
C91 C92 C93 118.8(19) yes . . .
C92 C93 C94 100.9(12) yes . . .
C93 C94 C95 129(2) yes . . .
C74 C96 C97 114.6(7) yes . . .
C96 C97 C98 112.0(7) yes . . .
C97 C98 C99 114.4(8) yes . . .
C98 C99 C100 112.7(9) yes . . .
C99 C100 C101 114.2(9) yes . . .
C83 C102 C103 113.6(5) yes . . .
C102 C103 C104 114.6(6) yes . . .
C103 C104 C105 113.7(7) yes . . .
C104 C105 C106 114.6(10) yes . . .
C105 C106 C107 114.8(12) yes . . .
O10 C109 O11 113.4(13) yes . . .
O10 C109 C108 125.3(12) yes . . .
O11 C109 C108 118.1(10) yes . . .
O11 C110 C111 101.9(12) yes . . .
C6 N2 H2A 126.037 no . . .
C9 N2 H2A 126.021 no . . .
C16 N4 H4 126.133 no . . .
C19 N4 H4 126.133 no . . .
C1 C2 H2 125.795 no . . .
C3 C2 H2 125.793 no . . .
C2 C3 H3 126.219 no . . .
C4 C3 H3 126.209 no . . .
C6 C7 H7 126.400 no . . .
C8 C7 H7 126.404 no . . .
C7 C8 H8 126.358 no . . .
C9 C8 H8 126.362 no . . .
C11 C12 H12 125.916 no . . .
C13 C12 H12 125.914 no . . .
C12 C13 H13 126.356 no . . .
C14 C13 H13 126.355 no . . .
C16 C17 H17 126.479 no . . .
C18 C17 H17 126.466 no . . .
C17 C18 H18 125.897 no . . .
C19 C18 H18 125.887 no . . .
C21 C22 H22 119.684 no . . .
C23 C22 H22 119.686 no . . .
C23 C24 H24 121.269 no . . .
C25 C24 H24 121.267 no . . .
C24 C25 H25 118.754 no . . .
C26 C25 H25 118.757 no . . .
C21 C26 H26 119.852 no . . .
C25 C26 H26 119.865 no . . .
C27 C28 H28 119.799 no . . .
C29 C28 H28 119.806 no . . .
C28 C29 H29 119.182 no . . .
C30 C29 H29 119.191 no . . .
C30 C31 H31 118.925 no . . .
C32 C31 H31 118.958 no . . .
C27 C32 H32 119.847 no . . .
C31 C32 H32 119.836 no . . .
C33 C34 H34 119.607 no . . .
C35 C34 H34 119.588 no . . .
C34 C35 H35 119.315 no . . .
C36 C35 H35 119.301 no . . .
C36 C37 H37 119.022 no . . .
C38 C37 H37 119.042 no . . .
C33 C38 H38 120.061 no . . .
C37 C38 H38 120.064 no . . .
C39 C40 H40 118.952 no . . .
C41 C40 H40 118.940 no . . .
C40 C41 H41 120.402 no . . .
C42 C41 H41 120.409 no . . .
C42 C43 H43 119.076 no . . .
C44 C43 H43 119.072 no . . .
C39 C44 H44 120.323 no . . .
C43 C44 H44 120.328 no . . .
C30 C45 H45A 109.476 no . . .
C30 C45 H45B 109.469 no . . .
C30 C45 H45C 109.475 no . . .
H45A C45 H45B 109.471 no . . .
H45A C45 H45C 109.477 no . . .
H45B C45 H45C 109.459 no . . .
C36 C46 H46A 109.465 no . . .
C36 C46 H46B 109.476 no . . .
C36 C46 H46C 109.473 no . . .
H46A C46 H46B 109.486 no . . .
H46A C46 H46C 109.462 no . . .
H46B C46 H46C 109.466 no . . .
C42 C47 H47A 109.464 no . . .
C42 C47 H47B 109.477 no . . .
C42 C47 H47C 109.478 no . . .
H47A C47 H47B 109.465 no . . .
H47A C47 H47C 109.470 no . . .
H47B C47 H47C 109.473 no . . .
O1 C48 H48A 110.755 no . . .
O1 C48 H48B 110.757 no . . .
C49 C48 H48A 110.756 no . . .
C49 C48 H48B 110.755 no . . .
H48A C48 H48B 108.832 no . . .
C51 C52 H52 118.520 no . . .
C53 C52 H52 118.500 no . . .
O2 C55 H55A 109.200 no . . .
O2 C55 H55B 109.202 no . . .
O3 C55 H55A 109.195 no . . .
O3 C55 H55B 109.210 no . . .
H55A C55 H55B 107.901 no . . .
C51 C56 H56 106.217 no . . .
C62 C56 H56 106.214 no . . .
C84 C56 H56 106.224 no . . .
C58 C57 H57A 109.473 no . . .
C58 C57 H57B 109.477 no . . .
C58 C57 H57C 109.474 no . . .
H57A C57 H57B 109.465 no . . .
H57A C57 H57C 109.456 no . . .
H57B C57 H57C 109.483 no . . .
C60 C61 H61 118.840 no . . .
C62 C61 H61 118.840 no . . .
O4 C64 H64A 109.198 no . . .
O4 C64 H64B 109.187 no . . .
O5 C64 H64A 109.197 no . . .
O5 C64 H64B 109.198 no . . .
H64A C64 H64B 107.904 no . . .
C60 C65 H65 107.326 no . . .
C71 C65 H65 107.326 no . . .
C90 C65 H65 107.330 no . . .
C67 C66 H66A 109.474 no . . .
C67 C66 H66B 109.456 no . . .
C67 C66 H66C 109.475 no . . .
H66A C66 H66B 109.463 no . . .
H66A C66 H66C 109.475 no . . .
H66B C66 H66C 109.484 no . . .
C69 C70 H70 119.026 no . . .
C71 C70 H70 119.042 no . . .
O6 C73 H73A 109.036 no . . .
O6 C73 H73B 109.026 no . . .
O7 C73 H73A 109.031 no . . .
O7 C73 H73B 109.032 no . . .
H73A C73 H73B 107.806 no . . .
C69 C74 H74 106.419 no . . .
C80 C74 H74 106.432 no . . .
C96 C74 H74 106.427 no . . .
C76 C75 H75A 109.476 no . . .
C76 C75 H75B 109.467 no . . .
C76 C75 H75C 109.475 no . . .
H75A C75 H75B 109.475 no . . .
H75A C75 H75C 109.471 no . . .
H75B C75 H75C 109.463 no . . .
C78 C79 H79 119.211 no . . .
C80 C79 H79 119.211 no . . .
O8 C82 H82A 109.072 no . . .
O8 C82 H82B 109.072 no . . .
O9 C82 H82A 109.074 no . . .
O9 C82 H82B 109.070 no . . .
H82A C82 H82B 107.816 no . . .
C53 C83 H83 105.654 no . . .
C78 C83 H83 105.646 no . . .
C102 C83 H83 105.658 no . . .
C56 C84 H84A 108.769 no . . .
C56 C84 H84B 108.775 no . . .
C85 C84 H84A 108.779 no . . .
C85 C84 H84B 108.770 no . . .
H84A C84 H84B 107.655 no . . .
C84 C85 H85A 108.898 no . . .
C84 C85 H85B 108.893 no . . .
C86 C85 H85A 108.876 no . . .
C86 C85 H85B 108.882 no . . .
H85A C85 H85B 107.722 no . . .
C85 C86 H86A 108.656 no . . .
C85 C86 H86B 108.649 no . . .
C87 C86 H86A 108.659 no . . .
C87 C86 H86B 108.656 no . . .
H86A C86 H86B 107.587 no . . .
C86 C87 H87A 107.348 no . . .
C86 C87 H87B 107.355 no . . .
C88 C87 H87A 107.352 no . . .
C88 C87 H87B 107.352 no . . .
H87A C87 H87B 106.925 no . . .
C87 C88 H88A 109.615 no . . .
C87 C88 H88B 109.611 no . . .
C89 C88 H88A 109.613 no . . .
C89 C88 H88B 109.608 no . . .
H88A C88 H88B 108.128 no . . .
C88 C89 H89A 109.474 no . . .
C88 C89 H89B 109.473 no . . .
C88 C89 H89C 109.473 no . . .
H89A C89 H89B 109.477 no . . .
H89A C89 H89C 109.466 no . . .
H89B C89 H89C 109.464 no . . .
C65 C90 H90A 109.360 no . . .
C65 C90 H90B 109.352 no . . .
C91 C90 H90A 109.363 no . . .
C91 C90 H90B 109.355 no . . .
H90A C90 H90B 107.987 no . . .
C90 C91 H91A 107.265 no . . .
C90 C91 H91B 107.260 no . . .
C92 C91 H91A 107.243 no . . .
C92 C91 H91B 107.239 no . . .
H91A C91 H91B 106.864 no . . .
C91 C92 H92A 107.623 no . . .
C91 C92 H92B 107.620 no . . .
C93 C92 H92A 107.628 no . . .
C93 C92 H92B 107.627 no . . .
H92A C92 H92B 107.049 no . . .
C92 C93 H93A 111.581 no . . .
C92 C93 H93B 111.593 no . . .
C94 C93 H93A 111.593 no . . .
C94 C93 H93B 111.593 no . . .
H93A C93 H93B 109.385 no . . .
C93 C94 H94A 104.952 no . . .
C93 C94 H94B 104.944 no . . .
C95 C94 H94A 104.954 no . . .
C95 C94 H94B 104.949 no . . .
H94A C94 H94B 105.837 no . . .
C94 C95 H95A 109.469 no . . .
C94 C95 H95B 109.476 no . . .
C94 C95 H95C 109.465 no . . .
H95A C95 H95B 109.479 no . . .
H95A C95 H95C 109.464 no . . .
H95B C95 H95C 109.475 no . . .
C74 C96 H96A 108.612 no . . .
C74 C96 H96B 108.616 no . . .
C97 C96 H96A 108.612 no . . .
C97 C96 H96B 108.620 no . . .
H96A C96 H96B 107.565 no . . .
C96 C97 H97A 109.215 no . . .
C96 C97 H97B 109.213 no . . .
C98 C97 H97A 109.215 no . . .
C98 C97 H97B 109.208 no . . .
H97A C97 H97B 107.919 no . . .
C97 C98 H98A 108.650 no . . .
C97 C98 H98B 108.649 no . . .
C99 C98 H98A 108.650 no . . .
C99 C98 H98B 108.659 no . . .
H98A C98 H98B 107.584 no . . .
C98 C99 H99A 109.045 no . . .
C98 C99 H99B 109.043 no . . .
C100 C99 H99A 109.042 no . . .
C100 C99 H99B 109.048 no . . .
H99A C99 H99B 107.814 no . . .
C99 C100 H10A 108.712 no . . .
C99 C100 H10B 108.707 no . . .
C101 C100 H10A 108.713 no . . .
C101 C100 H10B 108.717 no . . .
H10A C100 H10B 107.634 no . . .
C100 C101 H10M 109.485 no . . .
C100 C101 H10N 109.472 no . . .
C100 C101 H10O 109.476 no . . .
H10M C101 H10N 109.463 no . . .
H10M C101 H10O 109.465 no . . .
H10N C101 H10O 109.467 no . . .
C83 C102 H10C 108.843 no . . .
C83 C102 H10D 108.848 no . . .
C103 C102 H10C 108.850 no . . .
C103 C102 H10D 108.850 no . . .
H10C C102 H10D 107.698 no . . .
C102 C103 H10E 108.624 no . . .
C102 C103 H10F 108.620 no . . .
C104 C103 H10E 108.624 no . . .
C104 C103 H10F 108.618 no . . .
H10E C103 H10F 107.580 no . . .
C103 C104 H10G 108.821 no . . .
C103 C104 H10H 108.828 no . . .
C105 C104 H10G 108.815 no . . .
C105 C104 H10H 108.810 no . . .
H10G C104 H10H 107.691 no . . .
C104 C105 H10I 108.607 no . . .
C104 C105 H10J 108.622 no . . .
C106 C105 H10I 108.607 no . . .
C106 C105 H10J 108.599 no . . .
H10I C105 H10J 107.570 no . . .
C105 C106 H10K 108.554 no . . .
C105 C106 H10L 108.555 no . . .
C107 C106 H10K 108.564 no . . .
C107 C106 H10L 108.554 no . . .
H10K C106 H10L 107.546 no . . .
C106 C107 H10P 109.473 no . . .
C106 C107 H10Q 109.468 no . . .
C106 C107 H10R 109.467 no . . .
H10P C107 H10Q 109.483 no . . .
H10P C107 H10R 109.469 no . . .
H10Q C107 H10R 109.467 no . . .
C109 C108 H10S 109.479 no . . .
C109 C108 H10T 109.464 no . . .
C109 C108 H10U 109.465 no . . .
H10S C108 H10T 109.473 no . . .
H10S C108 H10U 109.470 no . . .
H10T C108 H10U 109.477 no . . .
O11 C110 H11A 111.379 no . . .
O11 C110 H11B 111.392 no . . .
C111 C110 H11A 111.382 no . . .
C111 C110 H11B 111.386 no . . .
H11A C110 H11B 109.265 no . . .
C110 C111 H11C 109.475 no . . .
C110 C111 H11D 109.478 no . . .
C110 C111 H11E 109.476 no . . .
H11C C111 H11D 109.461 no . . .
H11C C111 H11E 109.463 no . . .
H11D C111 H11E 109.474 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C23 O1 C48 C49 -160.3(4) no . . . .
C48 O1 C23 C22 161.2(4) no . . . .
C48 O1 C23 C24 -19.1(7) no . . . .
C50 O2 C55 O3 93.5(6) no . . . .
C55 O2 C50 C49 102.4(6) no . . . .
C55 O2 C50 C51 -82.2(7) no . . . .
C55 O3 C63 C58 -100.4(6) no . . . .
C55 O3 C63 C62 84.0(7) no . . . .
C63 O3 C55 O2 -95.0(7) no . . . .
C59 O4 C64 O5 92.4(7) no . . . .
C64 O4 C59 C58 100.5(6) no . . . .
C64 O4 C59 C60 -82.3(7) no . . . .
C64 O5 C72 C67 -98.3(7) no . . . .
C64 O5 C72 C71 85.3(7) no . . . .
C72 O5 C64 O4 -93.6(7) no . . . .
C68 O6 C73 O7 93.8(7) no . . . .
C73 O6 C68 C67 100.7(7) no . . . .
C73 O6 C68 C69 -81.5(6) no . . . .
C73 O7 C81 C76 -102.7(6) no . . . .
C73 O7 C81 C80 81.0(6) no . . . .
C81 O7 C73 O6 -93.4(6) no . . . .
C77 O8 C82 O9 94.1(6) no . . . .
C82 O8 C77 C76 98.8(6) no . . . .
C82 O8 C77 C78 -82.6(6) no . . . .
C54 O9 C82 O8 -92.0(5) no . . . .
C82 O9 C54 C49 -102.9(6) no . . . .
C82 O9 C54 C53 80.8(6) no . . . .
C109 O11 C110 C111 -178.5(9) no . . . .
C110 O11 C109 O10 -24.8(16) no . . . .
C110 O11 C109 C108 136.1(13) no . . . .
C1 N1 C4 C3 2.7(5) no . . . .
C1 N1 C4 C5 -173.5(4) no . . . .
C4 N1 C1 C2 -2.3(5) no . . . .
C4 N1 C1 C20 173.1(4) no . . . .
C6 N2 C9 C8 -0.7(5) no . . . .
C6 N2 C9 C10 177.0(4) no . . . .
C9 N2 C6 C5 179.8(4) no . . . .
C9 N2 C6 C7 0.6(5) no . . . .
C11 N3 C14 C13 2.3(5) no . . . .
C11 N3 C14 C15 -174.7(4) no . . . .
C14 N3 C11 C10 175.0(4) no . . . .
C14 N3 C11 C12 -2.1(5) no . . . .
C16 N4 C19 C18 -2.5(6) no . . . .
C16 N4 C19 C20 174.0(5) no . . . .
C19 N4 C16 C15 -176.9(5) no . . . .
C19 N4 C16 C17 2.5(5) no . . . .
N1 C1 C2 C3 1.0(5) no . . . .
N1 C1 C20 C19 4.5(8) no . . . .
N1 C1 C20 C39 -175.1(4) no . . . .
C2 C1 C20 C19 179.0(5) no . . . .
C2 C1 C20 C39 -0.5(7) no . . . .
C20 C1 C2 C3 -174.3(5) no . . . .
C1 C2 C3 C4 0.6(6) no . . . .
C2 C3 C4 N1 -2.1(6) no . . . .
C2 C3 C4 C5 174.1(4) no . . . .
N1 C4 C5 C6 -1.5(7) no . . . .
N1 C4 C5 C21 171.4(4) no . . . .
C3 C4 C5 C6 -177.1(4) no . . . .
C3 C4 C5 C21 -4.3(7) no . . . .
C4 C5 C6 N2 -8.5(8) no . . . .
C4 C5 C6 C7 170.7(4) no . . . .
C4 C5 C21 C22 -74.2(6) no . . . .
C4 C5 C21 C26 108.8(5) no . . . .
C6 C5 C21 C22 99.1(5) no . . . .
C6 C5 C21 C26 -77.9(6) no . . . .
C21 C5 C6 N2 178.7(4) no . . . .
C21 C5 C6 C7 -2.2(7) no . . . .
N2 C6 C7 C8 -0.2(5) no . . . .
C5 C6 C7 C8 -179.5(4) no . . . .
C6 C7 C8 C9 -0.2(5) no . . . .
C7 C8 C9 N2 0.6(6) no . . . .
C7 C8 C9 C10 -177.2(4) no . . . .
N2 C9 C10 C11 5.6(8) no . . . .
N2 C9 C10 C27 -177.2(4) no . . . .
C8 C9 C10 C11 -177.0(4) no . . . .
C8 C9 C10 C27 0.2(7) no . . . .
C9 C10 C11 N3 10.6(8) no . . . .
C9 C10 C11 C12 -172.8(4) no . . . .
C9 C10 C27 C28 -115.5(6) no . . . .
C9 C10 C27 C32 61.1(6) no . . . .
C11 C10 C27 C28 62.0(6) no . . . .
C11 C10 C27 C32 -121.5(5) no . . . .
C27 C10 C11 N3 -166.6(4) no . . . .
C27 C10 C11 C12 10.0(7) no . . . .
N3 C11 C12 C13 1.1(5) no . . . .
C10 C11 C12 C13 -176.0(4) no . . . .
C11 C12 C13 C14 0.3(5) no . . . .
C12 C13 C14 N3 -1.6(6) no . . . .
C12 C13 C14 C15 175.4(4) no . . . .
N3 C14 C15 C16 -5.4(8) no . . . .
N3 C14 C15 C33 173.7(4) no . . . .
C13 C14 C15 C16 178.2(4) no . . . .
C13 C14 C15 C33 -2.7(7) no . . . .
C14 C15 C16 N4 -6.3(8) no . . . .
C14 C15 C16 C17 174.3(4) no . . . .
C14 C15 C33 C34 -56.0(6) no . . . .
C14 C15 C33 C38 123.9(5) no . . . .
C16 C15 C33 C34 123.1(5) no . . . .
C16 C15 C33 C38 -57.0(6) no . . . .
C33 C15 C16 N4 174.6(4) no . . . .
C33 C15 C16 C17 -4.8(7) no . . . .
N4 C16 C17 C18 -1.6(6) no . . . .
C15 C16 C17 C18 177.9(5) no . . . .
C16 C17 C18 C19 -0.0(6) no . . . .
C17 C18 C19 N4 1.6(6) no . . . .
C17 C18 C19 C20 -175.0(5) no . . . .
N4 C19 C20 C1 4.6(9) no . . . .
N4 C19 C20 C39 -175.8(5) no . . . .
C18 C19 C20 C1 -179.4(5) no . . . .
C18 C19 C20 C39 0.1(8) no . . . .
C1 C20 C39 C40 -86.0(7) no . . . .
C1 C20 C39 C44 96.8(7) no . . . .
C19 C20 C39 C40 94.3(7) no . . . .
C19 C20 C39 C44 -82.8(7) no . . . .
C5 C21 C22 C23 -177.4(4) no . . . .
C5 C21 C26 C25 177.7(5) no . . . .
C22 C21 C26 C25 0.7(8) no . . . .
C26 C21 C22 C23 -0.3(8) no . . . .
C21 C22 C23 O1 179.8(5) no . . . .
C21 C22 C23 C24 0.1(8) no . . . .
O1 C23 C24 C25 -180.0(4) no . . . .
C22 C23 C24 C25 -0.3(8) no . . . .
C23 C24 C25 C26 0.7(8) no . . . .
C24 C25 C26 C21 -0.9(9) no . . . .
C10 C27 C28 C29 176.4(5) no . . . .
C10 C27 C32 C31 -177.2(5) no . . . .
C28 C27 C32 C31 -0.6(9) no . . . .
C32 C27 C28 C29 -0.2(9) no . . . .
C27 C28 C29 C30 1.2(10) no . . . .
C28 C29 C30 C31 -1.3(10) no . . . .
C28 C29 C30 C45 177.4(6) no . . . .
C29 C30 C31 C32 0.5(10) no . . . .
C45 C30 C31 C32 -178.2(6) no . . . .
C30 C31 C32 C27 0.5(10) no . . . .
C15 C33 C34 C35 -179.2(3) no . . . .
C15 C33 C38 C37 -179.7(3) no . . . .
C34 C33 C38 C37 0.2(6) no . . . .
C38 C33 C34 C35 0.9(6) no . . . .
C33 C34 C35 C36 -1.8(6) no . . . .
C34 C35 C36 C37 1.4(6) no . . . .
C34 C35 C36 C46 -179.4(4) no . . . .
C35 C36 C37 C38 -0.3(6) no . . . .
C46 C36 C37 C38 -179.4(4) no . . . .
C36 C37 C38 C33 -0.5(7) no . . . .
C20 C39 C40 C41 -177.0(6) no . . . .
C20 C39 C44 C43 177.3(7) no . . . .
C40 C39 C44 C43 -0.0(12) no . . . .
C44 C39 C40 C41 0.2(12) no . . . .
C39 C40 C41 C42 -0.7(13) no . . . .
C40 C41 C42 C43 1.0(14) no . . . .
C40 C41 C42 C47 177.2(8) no . . . .
C41 C42 C43 C44 -0.8(15) no . . . .
C47 C42 C43 C44 -177.0(8) no . . . .
C42 C43 C44 C39 0.3(15) no . . . .
O1 C48 C49 C50 -94.7(6) no . . . .
O1 C48 C49 C54 81.4(6) no . . . .
C48 C49 C50 O2 -3.5(9) no . . . .
C48 C49 C50 C51 -178.8(6) no . . . .
C48 C49 C54 O9 3.2(9) no . . . .
C48 C49 C54 C53 179.4(6) no . . . .
C50 C49 C54 O9 179.4(6) no . . . .
C50 C49 C54 C53 -4.4(10) no . . . .
C54 C49 C50 O2 -179.7(6) no . . . .
C54 C49 C50 C51 5.0(10) no . . . .
O2 C50 C51 C52 -178.7(5) no . . . .
O2 C50 C51 C56 5.6(9) no . . . .
C49 C50 C51 C52 -3.5(10) no . . . .
C49 C50 C51 C56 -179.3(6) no . . . .
C50 C51 C52 C53 1.3(10) no . . . .
C50 C51 C56 C62 85.1(7) no . . . .
C50 C51 C56 C84 -145.0(6) no . . . .
C52 C51 C56 C62 -90.4(7) no . . . .
C52 C51 C56 C84 39.5(9) no . . . .
C56 C51 C52 C53 177.0(6) no . . . .
C51 C52 C53 C54 -0.8(10) no . . . .
C51 C52 C53 C83 -176.6(6) no . . . .
C52 C53 C54 O9 178.3(6) no . . . .
C52 C53 C54 C49 2.3(10) no . . . .
C52 C53 C83 C78 92.3(7) no . . . .
C52 C53 C83 C102 -38.6(9) no . . . .
C54 C53 C83 C78 -83.4(7) no . . . .
C54 C53 C83 C102 145.7(6) no . . . .
C83 C53 C54 O9 -5.7(10) no . . . .
C83 C53 C54 C49 178.2(6) no . . . .
C51 C56 C62 C61 92.3(6) no . . . .
C51 C56 C62 C63 -84.1(6) no . . . .
C51 C56 C84 C85 66.5(7) no . . . .
C62 C56 C84 C85 -167.6(5) no . . . .
C84 C56 C62 C61 -36.6(8) no . . . .
C84 C56 C62 C63 147.1(5) no . . . .
C57 C58 C59 O4 -5.0(9) no . . . .
C57 C58 C59 C60 177.9(6) no . . . .
C57 C58 C63 O3 5.6(10) no . . . .
C57 C58 C63 C62 -178.9(6) no . . . .
C59 C58 C63 O3 -175.0(6) no . . . .
C59 C58 C63 C62 0.5(10) no . . . .
C63 C58 C59 O4 175.6(6) no . . . .
C63 C58 C59 C60 -1.5(10) no . . . .
O4 C59 C60 C61 -177.1(5) no . . . .
O4 C59 C60 C65 5.9(9) no . . . .
C58 C59 C60 C61 -0.0(10) no . . . .
C58 C59 C60 C65 -177.0(6) no . . . .
C59 C60 C61 C62 2.7(9) no . . . .
C59 C60 C65 C71 84.6(7) no . . . .
C59 C60 C65 C90 -148.5(6) no . . . .
C61 C60 C65 C71 -92.2(7) no . . . .
C61 C60 C65 C90 34.6(8) no . . . .
C65 C60 C61 C62 179.6(5) no . . . .
C60 C61 C62 C56 179.9(5) no . . . .
C60 C61 C62 C63 -3.7(9) no . . . .
C56 C62 C63 O3 -6.1(9) no . . . .
C56 C62 C63 C58 178.5(5) no . . . .
C61 C62 C63 O3 177.4(5) no . . . .
C61 C62 C63 C58 2.0(9) no . . . .
C60 C65 C71 C70 91.7(6) no . . . .
C60 C65 C71 C72 -84.5(7) no . . . .
C60 C65 C90 C91 58.9(8) no . . . .
C71 C65 C90 C91 -178.0(6) no . . . .
C90 C65 C71 C70 -34.3(9) no . . . .
C90 C65 C71 C72 149.5(6) no . . . .
C66 C67 C68 O6 -2.8(8) no . . . .
C66 C67 C68 C69 179.5(5) no . . . .
C66 C67 C72 O5 4.5(8) no . . . .
C66 C67 C72 C71 -179.2(5) no . . . .
C68 C67 C72 O5 -177.8(5) no . . . .
C68 C67 C72 C71 -1.5(8) no . . . .
C72 C67 C68 O6 179.4(5) no . . . .
C72 C67 C68 C69 1.7(8) no . . . .
O6 C68 C69 C70 -178.5(4) no . . . .
O6 C68 C69 C74 3.7(8) no . . . .
C67 C68 C69 C70 -0.8(8) no . . . .
C67 C68 C69 C74 -178.7(5) no . . . .
C68 C69 C70 C71 -0.4(8) no . . . .
C68 C69 C74 C80 85.7(7) no . . . .
C68 C69 C74 C96 -145.5(5) no . . . .
C70 C69 C74 C80 -92.1(6) no . . . .
C70 C69 C74 C96 36.8(8) no . . . .
C74 C69 C70 C71 177.4(5) no . . . .
C69 C70 C71 C65 -175.7(5) no . . . .
C69 C70 C71 C72 0.6(8) no . . . .
C65 C71 C72 O5 -7.1(8) no . . . .
C65 C71 C72 C67 176.8(5) no . . . .
C70 C71 C72 O5 176.5(5) no . . . .
C70 C71 C72 C67 0.4(8) no . . . .
C69 C74 C80 C79 91.5(7) no . . . .
C69 C74 C80 C81 -85.0(7) no . . . .
C69 C74 C96 C97 65.1(8) no . . . .
C80 C74 C96 C97 -169.4(5) no . . . .
C96 C74 C80 C79 -37.2(8) no . . . .
C96 C74 C80 C81 146.3(6) no . . . .
C75 C76 C77 O8 0.4(8) no . . . .
C75 C76 C77 C78 -178.2(5) no . . . .
C75 C76 C81 O7 -0.0(8) no . . . .
C75 C76 C81 C80 176.1(5) no . . . .
C77 C76 C81 O7 -178.4(5) no . . . .
C77 C76 C81 C80 -2.2(9) no . . . .
C81 C76 C77 O8 178.7(5) no . . . .
C81 C76 C77 C78 0.1(8) no . . . .
O8 C77 C78 C79 -177.7(4) no . . . .
O8 C77 C78 C83 4.2(8) no . . . .
C76 C77 C78 C79 0.9(8) no . . . .
C76 C77 C78 C83 -177.2(5) no . . . .
C77 C78 C79 C80 -0.0(8) no . . . .
C77 C78 C83 C53 84.4(6) no . . . .
C77 C78 C83 C102 -144.9(5) no . . . .
C79 C78 C83 C53 -93.7(5) no . . . .
C79 C78 C83 C102 37.0(7) no . . . .
C83 C78 C79 C80 178.1(5) no . . . .
C78 C79 C80 C74 -178.5(5) no . . . .
C78 C79 C80 C81 -1.9(8) no . . . .
C74 C80 C81 O7 -4.2(8) no . . . .
C74 C80 C81 C76 179.7(5) no . . . .
C79 C80 C81 O7 179.1(5) no . . . .
C79 C80 C81 C76 3.0(9) no . . . .
C53 C83 C102 C103 -63.0(7) no . . . .
C78 C83 C102 C103 169.2(5) no . . . .
C56 C84 C85 C86 180.0(5) no . . . .
C84 C85 C86 C87 -169.0(6) no . . . .
C85 C86 C87 C88 166.8(7) no . . . .
C86 C87 C88 C89 62.0(15) no . . . .
C65 C90 C91 C92 43.2(14) no . . . .
C90 C91 C92 C93 -168.0(9) no . . . .
C91 C92 C93 C94 93.7(15) no . . . .
C92 C93 C94 C95 90(2) no . . . .
C74 C96 C97 C98 175.8(5) no . . . .
C96 C97 C98 C99 179.0(6) no . . . .
C97 C98 C99 C100 -171.4(6) no . . . .
C98 C99 C100 C101 -68.4(11) no . . . .
C83 C102 C103 C104 -167.0(5) no . . . .
C102 C103 C104 C105 -179.1(6) no . . . .
C103 C104 C105 C106 62.4(10) no . . . .
C104 C105 C106 C107 168.2(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O2 3.450(6) no . .
O1 O9 3.152(6) no . .
O1 C21 3.597(7) no . .
O1 C50 3.207(7) no . .
O1 C54 3.061(6) no . .
O1 C82 3.311(7) no . .
O2 C48 2.822(8) no . .
O2 C56 2.869(6) no . .
O2 C62 3.419(7) no . .
O2 C63 3.180(8) no . .
O3 C50 3.155(8) no . .
O3 C51 3.391(7) no . .
O3 C56 2.855(7) no . .
O3 C57 2.843(11) no . .
O4 C57 2.790(9) no . .
O4 C65 2.870(8) no . .
O4 C71 3.418(8) no . .
O4 C72 3.162(8) no . .
O5 C59 3.160(10) no . .
O5 C60 3.411(10) no . .
O5 C65 2.838(10) no . .
O5 C66 2.814(10) no . .
O6 C66 2.816(9) no . .
O6 C74 2.832(9) no . .
O6 C80 3.384(10) no . .
O6 C81 3.173(10) no . .
O7 C68 3.174(8) no . .
O7 C69 3.378(8) no . .
O7 C74 2.828(8) no . .
O7 C75 2.804(8) no . .
O8 C53 3.380(8) no . .
O8 C54 3.153(8) no . .
O8 C75 2.810(11) no . .
O8 C83 2.829(7) no . .
O9 C48 2.760(7) no . .
O9 C77 3.186(8) no . .
O9 C78 3.414(7) no . .
O9 C83 2.873(6) no . .
O10 C110 2.33(3) no . .
N1 N2 2.872(6) no . .
N1 N4 2.922(8) no . .
N1 C6 2.964(7) no . .
N1 C19 3.003(9) no . .
N2 N3 2.917(8) no . .
N2 C4 3.004(7) no . .
N2 C11 3.009(8) no . .
N3 N4 2.848(6) no . .
N3 C9 3.014(8) no . .
N3 C16 2.981(7) no . .
N4 C1 3.029(9) no . .
N4 C14 2.975(7) no . .
C1 C5 3.555(8) no . .
C1 C40 3.272(9) no . .
C1 C44 3.341(9) no . .
C2 C5 3.564(7) no . .
C2 C39 2.921(10) no . .
C2 C40 3.478(10) no . .
C3 C20 3.574(10) no . .
C3 C21 2.915(8) no . .
C3 C22 3.304(9) no . .
C4 C20 3.549(9) no . .
C4 C22 3.147(9) no . .
C4 C26 3.486(9) no . .
C5 C8 3.570(8) no . .
C5 C9 3.553(8) no . .
C6 C10 3.538(9) no . .
C6 C22 3.360(9) no . .
C6 C26 3.274(10) no . .
C7 C10 3.577(9) no . .
C7 C21 2.886(8) no . .
C7 C26 3.378(9) no . .
C8 C27 2.898(9) no . .
C8 C32 3.080(8) no . .
C9 C28 3.496(9) no . .
C9 C32 3.087(7) no . .
C10 C13 3.578(9) no . .
C10 C14 3.557(8) no . .
C11 C15 3.564(8) no . .
C11 C28 3.118(8) no . .
C11 C32 3.561(8) no . .
C12 C15 3.585(7) no . .
C12 C27 2.943(9) no . .
C12 C28 3.224(9) no . .
C13 C33 2.976(7) no . .
C13 C34 3.126(8) no . .
C14 C34 3.108(9) no . .
C14 C38 3.585(9) no . .
C15 C18 3.585(7) no . .
C15 C19 3.569(8) no . .
C16 C20 3.558(9) no . .
C16 C34 3.557(9) no . .
C16 C38 3.065(9) no . .
C17 C20 3.581(10) no . .
C17 C33 2.927(8) no . .
C17 C38 3.076(8) no . .
C18 C39 2.901(10) no . .
C18 C40 3.573(10) no . .
C18 C44 3.397(10) no . .
C19 C40 3.343(10) no . .
C19 C44 3.241(8) no . .
C21 C24 2.802(9) no . .
C22 C25 2.732(8) no . .
C23 C26 2.744(7) no . .
C23 C49 3.581(7) no . .
C24 C48 2.849(7) no . .
C27 C30 2.814(8) no . .
C28 C31 2.739(8) no . .
C29 C32 2.745(10) no . .
C33 C36 2.808(9) no . .
C34 C37 2.731(9) no . .
C35 C38 2.740(9) no . .
C39 C42 2.773(9) no . .
C40 C43 2.695(9) no . .
C41 C44 2.731(12) no . .
C48 C55 3.575(10) no . .
C48 C82 3.516(9) no . .
C49 C52 2.767(6) no . .
C49 C55 3.292(10) no . .
C49 C82 3.298(9) no . .
C50 C53 2.780(8) no . .
C50 C62 3.230(9) no . .
C50 C63 3.451(10) no . .
C51 C54 2.777(8) no . .
C51 C55 3.171(8) no . .
C51 C61 3.293(9) no . .
C51 C63 3.221(10) no . .
C51 C85 3.127(10) no . .
C52 C62 3.294(9) no . .
C52 C78 3.338(9) no . .
C52 C84 2.996(9) no . .
C52 C85 3.525(11) no . .
C52 C102 3.023(8) no . .
C52 C103 3.479(9) no . .
C53 C77 3.234(10) no . .
C53 C79 3.352(9) no . .
C53 C82 3.157(8) no . .
C53 C103 3.114(9) no . .
C54 C77 3.469(9) no . .
C54 C78 3.243(8) no . .
C55 C56 3.274(8) no . .
C55 C57 3.530(12) no . .
C55 C58 3.266(11) no . .
C55 C62 3.170(8) no . .
C57 C64 3.494(11) no . .
C58 C61 2.776(9) no . .
C58 C64 3.283(12) no . .
C59 C62 2.768(12) no . .
C59 C71 3.238(9) no . .
C59 C72 3.434(10) no . .
C60 C63 2.754(9) no . .
C60 C64 3.186(12) no . .
C60 C70 3.337(9) no . .
C60 C72 3.226(11) no . .
C60 C91 3.087(12) no . .
C60 C92 3.451(14) no . .
C61 C71 3.339(10) no . .
C61 C84 3.008(11) no . .
C61 C90 2.993(10) no . .
C61 C91 3.353(13) no . .
C64 C65 3.276(11) no . .
C64 C66 3.474(12) no . .
C64 C67 3.229(10) no . .
C64 C71 3.176(10) no . .
C65 C92 3.046(15) no . .
C66 C73 3.530(11) no . .
C67 C70 2.763(11) no . .
C67 C73 3.278(10) no . .
C68 C71 2.756(10) no . .
C68 C80 3.232(10) no . .
C68 C81 3.475(10) no . .
C69 C72 2.743(10) no . .
C69 C73 3.128(10) no . .
C69 C79 3.312(10) no . .
C69 C81 3.223(9) no . .
C69 C97 3.153(8) no . .
C70 C80 3.321(9) no . .
C70 C90 3.011(11) no . .
C70 C96 3.002(9) no . .
C70 C97 3.499(8) no . .
C73 C74 3.235(10) no . .
C73 C75 3.585(11) no . .
C73 C76 3.293(12) no . .
C73 C80 3.140(11) no . .
C75 C82 3.532(11) no . .
C76 C79 2.769(8) no . .
C76 C82 3.280(10) no . .
C77 C80 2.764(9) no . .
C78 C81 2.754(11) no . .
C78 C82 3.155(7) no . .
C79 C96 2.995(9) no . .
C79 C102 3.008(11) no . .
C82 C83 3.262(7) no . .
C86 C89 3.053(19) no . .
C91 C94 3.29(3) no . .
C92 C95 3.43(3) no . .
C98 C101 3.124(12) no . .
C103 C106 3.046(17) no . .
C108 C110 3.377(19) no . .
C109 C111 3.52(2) no . .
O3 O3 3.233(6) no . 2_675
O3 C55 3.570(8) no . 2_675
O3 C57 3.584(9) no . 2_675
O5 O5 3.224(8) no . 2_665
O5 C64 3.313(11) no . 2_665
O6 C31 3.378(7) no . 1_445
O6 C45 3.549(9) no . 1_445
O7 C17 3.327(7) no . 2_666
O7 C18 3.056(8) no . 2_666
O8 C13 3.554(8) no . 1_455
O8 C34 3.494(6) no . 1_455
O8 C35 3.530(7) no . 1_455
O9 C12 3.142(8) no . 1_455
O9 C13 3.417(7) no . 1_455
N1 C12 3.360(6) no . 2_776
N1 C111 3.381(12) no . .
N2 C13 3.484(7) no . 2_776
N2 C14 3.471(6) no . 2_776
N4 C32 3.476(8) no . 2_776
C1 C111 3.536(13) no . .
C4 C13 3.596(6) no . 2_776
C5 C13 3.502(7) no . 2_776
C6 C13 3.510(7) no . 2_776
C7 C38 3.386(7) no . 2_776
C8 C38 3.597(8) no . 2_776
C12 O9 3.142(8) no . 1_655
C12 N1 3.360(6) no . 2_776
C13 O8 3.554(8) no . 1_655
C13 O9 3.417(7) no . 1_655
C13 N2 3.484(7) no . 2_776
C13 C4 3.596(6) no . 2_776
C13 C5 3.502(7) no . 2_776
C13 C6 3.510(7) no . 2_776
C14 N2 3.471(6) no . 2_776
C17 O7 3.327(7) no . 2_666
C18 O7 3.056(8) no . 2_666
C18 C32 3.569(8) no . 2_776
C19 C32 3.376(8) no . 2_776
C29 C49 3.397(11) no . 1_655
C29 C50 3.568(10) no . 1_655
C31 O6 3.378(7) no . 1_665
C31 C40 3.486(9) no . 2_776
C32 N4 3.476(8) no . 2_776
C32 C18 3.569(8) no . 2_776
C32 C19 3.376(8) no . 2_776
C34 O8 3.494(6) no . 1_655
C34 C46 3.599(7) no . 2_766
C35 O8 3.530(7) no . 1_655
C35 C36 3.588(6) no . 2_766
C35 C77 3.511(8) no . 1_655
C36 C35 3.588(6) no . 2_766
C38 C7 3.386(7) no . 2_776
C38 C8 3.597(8) no . 2_776
C40 C31 3.486(9) no . 2_776
C44 C44 3.582(13) no . 2_666
C45 O6 3.549(9) no . 1_665
C46 C34 3.599(7) no . 2_766
C49 C29 3.397(11) no . 1_455
C50 C29 3.568(10) no . 1_455
C55 O3 3.570(8) no . 2_675
C55 C57 3.564(11) no . 2_675
C57 O3 3.584(9) no . 2_675
C57 C55 3.564(11) no . 2_675
C64 O5 3.313(11) no . 2_665
C77 C35 3.511(8) no . 1_455
C111 N1 3.381(12) no . .
C111 C1 3.536(13) no . .
O1 H22 2.4475 no . .
O1 H24 2.6682 no . .
O1 H55B 3.1578 no . .
O1 H82A 2.8390 no . .
O1 H82B 3.3908 no . .
O2 H48A 2.4435 no . .
O2 H56 2.4274 no . .
O3 H56 2.4154 no . .
O3 H57A 3.5739 no . .
O3 H57B 2.3882 no . .
O3 H57C 3.4207 no . .
O4 H57A 2.7016 no . .
O4 H57C 2.7791 no . .
O4 H65 2.4603 no . .
O4 H92B 3.2098 no . .
O4 H95B 3.0323 no . .
O5 H65 2.4210 no . .
O5 H66A 2.5027 no . .
O5 H66B 3.1008 no . .
O6 H66B 3.1672 no . .
O6 H66C 2.4461 no . .
O6 H74 2.4050 no . .
O7 H74 2.4057 no . .
O7 H75A 3.1364 no . .
O7 H75B 2.4547 no . .
O8 H75A 3.1498 no . .
O8 H75C 2.4430 no . .
O8 H83 2.3909 no . .
O9 H48B 2.4637 no . .
O9 H83 2.4431 no . .
O10 H10S 2.9245 no . .
O10 H10T 2.3997 no . .
O10 H10U 2.8942 no . .
O10 H11A 2.1394 no . .
O10 H11B 2.4279 no . .
O11 H10S 2.4564 no . .
O11 H10T 3.1472 no . .
O11 H10U 2.7683 no . .
O11 H11C 2.7985 no . .
O11 H11D 2.2216 no . .
O11 H11E 3.0220 no . .
N1 H2 3.1815 no . .
N1 H2A 2.3499 no . .
N1 H3 3.1818 no . .
N1 H4 2.3983 no . .
N2 H4 3.1993 no . .
N2 H7 3.1731 no . .
N2 H8 3.1769 no . .
N3 H2A 2.3846 no . .
N3 H4 2.3036 no . .
N3 H12 3.1756 no . .
N3 H13 3.1813 no . .
N4 H2A 3.2189 no . .
N4 H17 3.1950 no . .
N4 H18 3.1858 no . .
C1 H3 3.1598 no . .
C1 H4 2.8930 no . .
C1 H40 3.2636 no . .
C1 H44 3.3941 no . .
C2 H40 3.5203 no . .
C2 H75A 3.2041 no . .
C2 H75C 3.4637 no . .
C3 H22 3.2400 no . .
C3 H75A 3.5564 no . .
C4 H2 3.1483 no . .
C4 H2A 2.8587 no . .
C4 H22 3.0608 no . .
C5 H2A 2.7455 no . .
C5 H3 2.8309 no . .
C5 H7 2.7969 no . .
C5 H22 2.6024 no . .
C5 H26 2.7157 no . .
C6 H8 3.1511 no . .
C6 H22 3.4319 no . .
C6 H26 3.2806 no . .
C7 H2A 3.1121 no . .
C7 H26 3.4273 no . .
C8 H2A 3.1156 no . .
C8 H32 2.9211 no . .
C9 H7 3.1577 no . .
C9 H32 2.9778 no . .
C10 H2A 2.7258 no . .
C10 H8 2.8302 no . .
C10 H12 2.8246 no . .
C10 H28 2.6630 no . .
C10 H32 2.6660 no . .
C11 H2A 2.8507 no . .
C11 H4 3.5898 no . .
C11 H13 3.1479 no . .
C11 H28 2.9798 no . .
C12 H28 3.0480 no . .
C13 H34 2.8630 no . .
C14 H4 2.8094 no . .
C14 H12 3.1572 no . .
C14 H34 2.9460 no . .
C15 H4 2.7378 no . .
C15 H13 2.8470 no . .
C15 H17 2.8388 no . .
C15 H34 2.6576 no . .
C15 H38 2.6530 no . .
C16 H18 3.1575 no . .
C16 H38 2.9109 no . .
C17 H4 3.1325 no . .
C17 H38 2.8524 no . .
C18 H4 3.1253 no . .
C18 H44 3.4714 no . .
C19 H17 3.1749 no . .
C19 H40 3.4084 no . .
C19 H44 3.2479 no . .
C20 H2 2.8360 no . .
C20 H4 2.7536 no . .
C20 H18 2.8139 no . .
C20 H40 2.6434 no . .
C20 H44 2.6419 no . .
C21 H3 2.7347 no . .
C21 H7 2.6760 no . .
C21 H25 3.2424 no . .
C22 H3 2.9840 no . .
C22 H7 3.2542 no . .
C22 H24 3.2681 no . .
C22 H26 3.2474 no . .
C22 H82A 3.4549 no . .
C22 H82B 3.5957 no . .
C23 H25 3.2157 no . .
C23 H48A 2.7928 no . .
C23 H48B 2.5462 no . .
C23 H82A 3.4336 no . .
C23 H82B 3.5101 no . .
C24 H22 3.2577 no . .
C24 H26 3.2471 no . .
C24 H48A 2.9502 no . .
C24 H48B 2.6860 no . .
C26 H3 3.4347 no . .
C26 H7 2.9648 no . .
C26 H22 3.2490 no . .
C26 H24 3.2524 no . .
C27 H8 2.7010 no . .
C27 H12 2.7566 no . .
C27 H29 3.2616 no . .
C27 H31 3.2540 no . .
C28 H8 3.5403 no . .
C28 H12 2.8802 no . .
C28 H32 3.2427 no . .
C29 H31 3.2088 no . .
C29 H45A 3.1042 no . .
C29 H45B 2.5543 no . .
C29 H45C 3.1418 no . .
C30 H28 3.2630 no . .
C30 H32 3.2628 no . .
C31 H8 3.4549 no . .
C31 H29 3.2122 no . .
C31 H45A 2.7892 no . .
C31 H45B 3.2991 no . .
C31 H45C 2.7301 no . .
C32 H8 2.6403 no . .
C32 H12 3.5926 no . .
C32 H28 3.2441 no . .
C33 H13 2.7898 no . .
C33 H17 2.7346 no . .
C33 H35 3.2496 no . .
C33 H37 3.2574 no . .
C34 H13 2.7092 no . .
C34 H38 3.2275 no . .
C35 H37 3.2032 no . .
C35 H46A 3.0046 no . .
C35 H46B 3.2365 no . .
C35 H46C 2.5953 no . .
C36 H34 3.2605 no . .
C36 H38 3.2636 no . .
C37 H17 3.5453 no . .
C37 H35 3.2028 no . .
C37 H46A 2.8978 no . .
C37 H46B 2.6495 no . .
C37 H46C 3.2722 no . .
C38 H17 2.6624 no . .
C38 H34 3.2264 no . .
C39 H2 2.7256 no . .
C39 H18 2.6913 no . .
C39 H41 3.2440 no . .
C39 H43 3.2483 no . .
C40 H2 3.0788 no . .
C40 H18 3.2303 no . .
C40 H44 3.1970 no . .
C41 H43 3.1800 no . .
C41 H47A 2.6769 no . .
C41 H47B 3.3011 no . .
C41 H47C 2.8987 no . .
C42 H40 3.2319 no . .
C42 H44 3.2258 no . .
C43 H41 3.1795 no . .
C43 H47A 3.1741 no . .
C43 H47B 2.5621 no . .
C43 H47C 3.0206 no . .
C43 H75B 3.2328 no . .
C44 H2 3.3076 no . .
C44 H18 2.9812 no . .
C44 H40 3.1924 no . .
C44 H75B 2.9975 no . .
C45 H29 2.6541 no . .
C45 H31 2.6541 no . .
C46 H35 2.6633 no . .
C46 H37 2.6518 no . .
C47 H41 2.6794 no . .
C47 H43 2.6096 no . .
C48 H24 2.5926 no . .
C48 H55B 3.4029 no . .
C48 H82A 3.3566 no . .
C49 H55B 3.0934 no . .
C49 H82A 3.1116 no . .
C50 H48A 2.6260 no . .
C50 H48B 3.2604 no . .
C50 H52 3.2343 no . .
C50 H55A 3.1534 no . .
C50 H55B 2.4298 no . .
C50 H56 2.5638 no . .
C51 H55B 3.1977 no . .
C51 H61 3.3541 no . .
C51 H84A 3.3644 no . .
C51 H84B 2.6954 no . .
C51 H85A 3.4448 no . .
C51 H85B 2.7951 no . .
C52 H10C 2.7579 no . .
C52 H10E 2.9547 no . .
C52 H56 3.2783 no . .
C52 H61 3.4195 no . .
C52 H79 3.5267 no . .
C52 H83 3.2777 no . .
C52 H84B 2.6877 no . .
C52 H85B 3.0098 no . .
C53 H10C 2.7538 no . .
C53 H10D 3.3958 no . .
C53 H10E 2.8771 no . .
C53 H10F 3.2423 no . .
C53 H79 3.4342 no . .
C53 H82A 3.2032 no . .
C54 H48A 3.2873 no . .
C54 H48B 2.6347 no . .
C54 H52 3.2258 no . .
C54 H82A 2.4382 no . .
C54 H82B 3.1435 no . .
C54 H83 2.5720 no . .
C55 H48A 3.2354 no . .
C55 H56 2.8860 no . .
C55 H57B 2.9057 no . .
C56 H52 2.6825 no . .
C56 H55B 3.5368 no . .
C56 H61 2.6643 no . .
C56 H85A 2.7219 no . .
C56 H85B 2.7220 no . .
C57 H55B 3.3357 no . .
C57 H64B 3.3020 no . .
C57 H95B 3.5503 no . .
C58 H55B 3.0601 no . .
C58 H64B 3.0839 no . .
C58 H94B 3.5279 no . .
C58 H95B 3.2929 no . .
C59 H57A 2.7244 no . .
C59 H57B 3.3069 no . .
C59 H57C 2.7946 no . .
C59 H61 3.2325 no . .
C59 H64A 3.1506 no . .
C59 H64B 2.4413 no . .
C59 H65 2.5992 no . .
C59 H92B 3.1794 no . .
C59 H94B 3.2164 no . .
C59 H95B 3.1068 no . .
C60 H64B 3.2294 no . .
C60 H70 3.4353 no . .
C60 H90A 2.7812 no . .
C60 H90B 3.4147 no . .
C60 H91B 2.9091 no . .
C60 H92B 2.8357 no . .
C60 H94B 3.1092 no . .
C61 H52 3.4321 no . .
C61 H56 3.2559 no . .
C61 H65 3.3011 no . .
C61 H70 3.5394 no . .
C61 H84A 2.9775 no . .
C61 H84B 2.8925 no . .
C61 H90A 2.7752 no . .
C61 H91B 2.8198 no . .
C61 H94B 3.3043 no . .
C62 H52 3.3650 no . .
C62 H55B 3.1958 no . .
C62 H84A 2.6766 no . .
C62 H84B 2.8458 no . .
C62 H94B 3.5551 no . .
C63 H55A 3.1328 no . .
C63 H55B 2.4085 no . .
C63 H56 2.5693 no . .
C63 H57A 3.1684 no . .
C63 H57B 2.5813 no . .
C63 H57C 3.1151 no . .
C63 H61 3.2285 no . .
C64 H57A 3.0006 no . .
C64 H65 2.9132 no . .
C64 H66A 2.8343 no . .
C65 H61 2.7060 no . .
C65 H64B 3.5594 no . .
C65 H70 2.7052 no . .
C65 H91A 3.4187 no . .
C65 H91B 2.9287 no . .
C65 H92A 3.3689 no . .
C65 H92B 2.5900 no . .
C66 H64B 3.2650 no . .
C66 H73A 3.3518 no . .
C67 H64B 3.0104 no . .
C67 H73A 3.0735 no . .
C68 H66A 3.2621 no . .
C68 H66B 2.9904 no . .
C68 H66C 2.6151 no . .
C68 H70 3.2215 no . .
C68 H73A 2.4201 no . .
C68 H73B 3.1379 no . .
C68 H74 2.5680 no . .
C69 H73A 3.1582 no . .
C69 H79 3.3847 no . .
C69 H96A 3.3880 no . .
C69 H96B 2.7304 no . .
C69 H97A 3.4191 no . .
C69 H97B 2.8612 no . .
C70 H61 3.5005 no . .
C70 H65 3.2882 no . .
C70 H74 3.2900 no . .
C70 H79 3.4509 no . .
C70 H90A 2.7945 no . .
C70 H90B 3.0985 no . .
C70 H96B 2.7111 no . .
C70 H97B 2.9754 no . .
C71 H61 3.4037 no . .
C71 H64B 3.2142 no . .
C71 H90A 2.7831 no . .
C71 H90B 2.7545 no . .
C72 H64A 3.1443 no . .
C72 H64B 2.4187 no . .
C72 H65 2.5725 no . .
C72 H66A 2.6639 no . .
C72 H66B 2.9804 no . .
C72 H66C 3.2870 no . .
C72 H70 3.2066 no . .
C73 H66C 2.8763 no . .
C73 H74 2.8605 no . .
C73 H75A 3.5373 no . .
C73 H75B 3.3104 no . .
C74 H70 2.6961 no . .
C74 H73A 3.5096 no . .
C74 H79 2.6886 no . .
C74 H97A 2.7191 no . .
C74 H97B 2.7782 no . .
C75 H2 3.3758 no . .
C75 H44 3.3803 no . .
C75 H73A 3.4466 no . .
C75 H82A 3.3584 no . .
C76 H73A 3.1115 no . .
C76 H82A 3.0742 no . .
C77 H75A 2.9614 no . .
C77 H75B 3.2552 no . .
C77 H75C 2.6044 no . .
C77 H79 3.2240 no . .
C77 H82A 2.4411 no . .
C77 H82B 3.1483 no . .
C77 H83 2.5455 no . .
C78 H10C 2.8314 no . .
C78 H10D 2.6825 no . .
C78 H52 3.4128 no . .
C78 H82A 3.1934 no . .
C79 H10C 2.8619 no . .
C79 H10D 2.9978 no . .
C79 H52 3.5125 no . .
C79 H70 3.4649 no . .
C79 H74 3.2789 no . .
C79 H83 3.2741 no . .
C79 H96A 2.9810 no . .
C79 H96B 2.8403 no . .
C80 H70 3.3989 no . .
C80 H73A 3.1795 no . .
C80 H96A 2.6664 no . .
C80 H96B 2.8138 no . .
C81 H73A 2.4436 no . .
C81 H73B 3.1468 no . .
C81 H74 2.5606 no . .
C81 H75A 2.9602 no . .
C81 H75B 2.6211 no . .
C81 H75C 3.2584 no . .
C81 H79 3.2175 no . .
C82 H48B 3.3180 no . .
C82 H75A 3.4840 no . .
C82 H75C 3.2380 no . .
C82 H83 2.8760 no . .
C83 H10E 2.8029 no . .
C83 H10F 2.6181 no . .
C83 H52 2.6853 no . .
C83 H79 2.6918 no . .
C83 H82A 3.5379 no . .
C84 H52 2.7064 no . .
C84 H61 2.7159 no . .
C84 H86A 2.6444 no . .
C84 H86B 2.8002 no . .
C85 H52 3.3491 no . .
C85 H56 2.6268 no . .
C85 H87A 2.5767 no . .
C85 H87B 2.7656 no . .
C86 H10K 3.4235 no . .
C86 H84A 2.7181 no . .
C86 H84B 2.7182 no . .
C86 H88A 2.7702 no . .
C86 H88B 3.3563 no . .
C86 H89B 2.5972 no . .
C87 H10K 3.3227 no . .
C87 H10R 3.4085 no . .
C87 H85A 2.6391 no . .
C87 H85B 2.7895 no . .
C87 H89A 2.8444 no . .
C87 H89B 2.4678 no . .
C87 H89C 3.2414 no . .
C88 H86A 2.6721 no . .
C88 H86B 2.8413 no . .
C89 H10K 3.2495 no . .
C89 H10R 3.4819 no . .
C89 H86A 3.2288 no . .
C89 H86B 2.8388 no . .
C89 H87A 3.2811 no . .
C89 H87B 2.6092 no . .
C90 H61 2.6856 no . .
C90 H70 2.6997 no . .
C90 H92A 2.8632 no . .
C90 H92B 2.6962 no . .
C91 H61 3.1603 no . .
C91 H65 2.7547 no . .
C91 H93A 2.5919 no . .
C91 H93B 3.2606 no . .
C91 H94B 2.8829 no . .
C92 H65 2.7282 no . .
C92 H90A 3.3874 no . .
C92 H90B 2.9755 no . .
C92 H94A 3.2512 no . .
C92 H94B 2.4298 no . .
C92 H95B 3.4564 no . .
C93 H91A 2.7416 no . .
C93 H91B 2.5777 no . .
C93 H95A 2.9051 no . .
C93 H95B 3.2840 no . .
C93 H95C 3.5645 no . .
C94 H91B 2.9793 no . .
C94 H92A 3.2995 no . .
C94 H92B 2.3452 no . .
C95 H92B 2.9543 no . .
C95 H93A 3.5636 no . .
C95 H93B 3.0295 no . .
C96 H70 2.7020 no . .
C96 H79 2.7056 no . .
C96 H98A 2.7012 no . .
C96 H98B 2.6868 no . .
C97 H70 3.2900 no . .
C97 H74 2.6653 no . .
C97 H99A 2.7994 no . .
C97 H99B 2.6780 no . .
C98 H10A 2.6846 no . .
C98 H10B 3.3658 no . .
C98 H10M 2.9152 no . .
C98 H10N 3.3140 no . .
C98 H96A 2.6604 no . .
C98 H96B 2.7221 no . .
C99 H10M 2.8174 no . .
C99 H10N 2.6322 no . .
C99 H10O 3.3523 no . .
C99 H97A 2.7515 no . .
C99 H97B 2.7377 no . .
C100 H98A 2.7757 no . .
C100 H98B 2.6500 no . .
C101 H98A 2.8635 no . .
C101 H98B 3.3291 no . .
C101 H99A 2.6883 no . .
C101 H99B 3.3464 no . .
C102 H10G 2.7145 no . .
C102 H10H 2.7278 no . .
C102 H52 2.7222 no . .
C102 H79 2.7153 no . .
C103 H10I 3.3469 no . .
C103 H10J 2.7018 no . .
C103 H10K 3.1944 no . .
C103 H10L 2.7952 no . .
C103 H52 3.2781 no . .
C103 H83 2.6317 no . .
C104 H10C 2.8159 no . .
C104 H10D 2.6345 no . .
C104 H10K 2.5854 no . .
C104 H10L 2.7525 no . .
C105 H10E 2.6911 no . .
C105 H10F 2.7047 no . .
C105 H10P 2.6626 no . .
C105 H10Q 2.6849 no . .
C105 H10R 3.2865 no . .
C106 H10E 2.7104 no . .
C106 H10F 3.3464 no . .
C106 H10G 2.6841 no . .
C106 H10H 3.3081 no . .
C106 H87B 3.0594 no . .
C106 H89A 3.5069 no . .
C107 H10I 2.5726 no . .
C107 H10J 2.7367 no . .
C107 H87B 3.1837 no . .
C107 H89A 3.1248 no . .
C108 H11B 3.3927 no . .
C109 H11A 2.4572 no . .
C109 H11B 2.4352 no . .
C109 H11D 3.5875 no . .
C110 H10S 3.4190 no . .
H2 H3 2.4437 no . .
H2 H40 3.2386 no . .
H2 H75A 3.0987 no . .
H2 H75B 3.5712 no . .
H2 H75C 2.9401 no . .
H2A H4 2.3403 no . .
H3 H22 3.0902 no . .
H3 H82B 3.0193 no . .
H7 H8 2.4654 no . .
H7 H26 3.1521 no . .
H8 H32 2.6172 no . .
H10A H10M 2.2425 no . .
H10A H10N 2.8057 no . .
H10A H10O 2.3708 no . .
H10A H98A 3.0241 no . .
H10A H98B 2.4184 no . .
H10A H99A 2.8760 no . .
H10A H99B 2.4231 no . .
H10B H10M 2.8021 no . .
H10B H10N 2.3895 no . .
H10B H10O 2.2271 no . .
H10B H98B 3.5180 no . .
H10B H99A 2.4264 no . .
H10B H99B 2.3171 no . .
H10C H10E 2.2789 no . .
H10C H10F 2.8345 no . .
H10C H10G 2.6438 no . .
H10C H10H 3.1506 no . .
H10C H52 2.1764 no . .
H10C H79 2.2909 no . .
H10C H83 2.8354 no . .
H10D H10E 2.8348 no . .
H10D H10F 2.4292 no . .
H10D H10G 2.8470 no . .
H10D H10H 2.4639 no . .
H10D H79 2.7606 no . .
H10D H83 2.3622 no . .
H10E H10G 2.3610 no . .
H10E H10H 2.8462 no . .
H10E H10I 3.5978 no . .
H10E H10J 2.9698 no . .
H10E H10K 2.7647 no . .
H10E H10L 2.2557 no . .
H10E H52 2.8011 no . .
H10E H83 3.0365 no . .
H10E H85B 3.1415 no . .
H10F H10G 2.8466 no . .
H10F H10H 2.3500 no . .
H10F H10I 3.5782 no . .
H10F H10J 2.5182 no . .
H10F H10L 2.9717 no . .
H10F H83 2.3407 no . .
H10G H10I 2.3421 no . .
H10G H10J 2.8381 no . .
H10G H10K 2.4113 no . .
H10G H10L 3.0890 no . .
H10H H10I 2.2968 no . .
H10H H10J 2.3400 no . .
H10H H10K 3.4838 no . .
H10I H10K 2.3773 no . .
H10I H10L 2.7975 no . .
H10I H10P 2.8094 no . .
H10I H10Q 2.4258 no . .
H10I H10R 3.4842 no . .
H10J H10K 2.7973 no . .
H10J H10L 2.2372 no . .
H10J H10P 2.5752 no . .
H10J H10Q 3.1005 no . .
H10J H10R 3.5874 no . .
H10K H10P 2.8129 no . .
H10K H10Q 2.3050 no . .
H10K H10R 2.3042 no . .
H10K H85B 3.5762 no . .
H10K H86B 2.7702 no . .
H10K H87B 2.6068 no . .
H10K H89A 2.9028 no . .
H10K H89B 2.8104 no . .
H10L H10P 2.3235 no . .
H10L H10Q 2.8123 no . .
H10L H10R 2.2859 no . .
H10L H85B 3.3832 no . .
H10L H87B 2.9361 no . .
H10M H98A 2.4593 no . .
H10M H98B 2.9962 no . .
H10M H99A 3.0943 no . .
H10N H98A 2.9423 no . .
H10N H99A 2.4211 no . .
H10N H99B 3.5048 no . .
H10O H99A 3.5329 no . .
H10Q H89A 2.8003 no . .
H10R H87B 2.5088 no . .
H10R H88B 3.4285 no . .
H10R H89A 2.7691 no . .
H10S H11B 3.3034 no . .
H11A H11C 2.8232 no . .
H11A H11D 2.6499 no . .
H11A H11E 2.2531 no . .
H11B H11C 2.2486 no . .
H11B H11D 2.8152 no . .
H11B H11E 2.6622 no . .
H12 H13 2.4484 no . .
H12 H28 2.8641 no . .
H13 H34 2.5667 no . .
H17 H18 2.4617 no . .
H17 H38 2.5776 no . .
H18 H40 3.5742 no . .
H18 H44 3.1866 no . .
H22 H82A 3.0584 no . .
H22 H82B 3.5419 no . .
H24 H25 2.3293 no . .
H24 H48A 2.4784 no . .
H24 H48B 2.3390 no . .
H25 H26 2.2845 no . .
H28 H29 2.3320 no . .
H29 H45A 3.2747 no . .
H29 H45B 2.3396 no . .
H29 H45C 3.3536 no . .
H31 H32 2.3083 no . .
H31 H45A 2.7437 no . .
H31 H45B 3.5828 no . .
H31 H45C 2.6565 no . .
H34 H35 2.3236 no . .
H35 H46A 3.1085 no . .
H35 H46B 3.4855 no . .
H35 H46C 2.4053 no . .
H37 H38 2.3353 no . .
H37 H46A 2.9364 no . .
H37 H46B 2.4986 no . .
H37 H46C 3.5424 no . .
H40 H41 2.3268 no . .
H41 H47A 2.5562 no . .
H41 H47B 3.5828 no . .
H41 H47C 2.9171 no . .
H43 H44 2.3465 no . .
H43 H47A 3.3936 no . .
H43 H47B 2.3324 no . .
H43 H47C 3.1221 no . .
H43 H75B 3.1059 no . .
H44 H73B 3.4697 no . .
H44 H75A 3.2440 no . .
H44 H75B 2.6898 no . .
H48A H55A 3.2421 no . .
H48A H55B 3.3095 no . .
H48B H82A 3.4247 no . .
H48B H82B 3.3344 no . .
H52 H56 3.5592 no . .
H52 H61 2.9597 no . .
H52 H79 3.0731 no . .
H52 H83 3.5519 no . .
H52 H84A 3.5645 no . .
H52 H84B 2.1146 no . .
H52 H85B 2.9608 no . .
H55A H57B 2.8828 no . .
H55B H56 3.4161 no . .
H55B H57A 3.5807 no . .
H55B H57B 2.8536 no . .
H56 H61 3.5394 no . .
H56 H84A 2.3833 no . .
H56 H84B 2.8341 no . .
H56 H85A 2.4358 no . .
H56 H85B 2.8788 no . .
H57A H64A 3.0627 no . .
H57A H64B 2.6901 no . .
H57C H95B 2.8920 no . .
H61 H65 3.5750 no . .
H61 H70 3.0805 no . .
H61 H84A 2.7427 no . .
H61 H84B 2.3211 no . .
H61 H90A 2.1870 no . .
H61 H91B 2.6265 no . .
H64A H66A 2.8304 no . .
H64B H65 3.4609 no . .
H64B H66A 2.6380 no . .
H65 H70 3.5695 no . .
H65 H90A 2.8689 no . .
H65 H90B 2.3677 no . .
H65 H91A 3.5675 no . .
H65 H91B 3.2440 no . .
H65 H92A 2.8881 no . .
H65 H92B 2.1188 no . .
H66C H73A 2.7427 no . .
H66C H73B 2.8661 no . .
H70 H74 3.5671 no . .
H70 H79 3.0005 no . .
H70 H90A 2.2104 no . .
H70 H90B 2.8346 no . .
H70 H96A 3.5788 no . .
H70 H96B 2.1305 no . .
H70 H97B 2.8603 no . .
H73A H74 3.4039 no . .
H73A H75A 3.1924 no . .
H73A H75B 3.4272 no . .
H73B H75B 3.3170 no . .
H74 H79 3.5641 no . .
H74 H96A 2.3780 no . .
H74 H96B 2.8414 no . .
H74 H97A 2.4533 no . .
H74 H97B 2.9799 no . .
H75A H82A 3.0979 no . .
H75A H82B 3.5735 no . .
H75C H82A 3.3235 no . .
H75C H82B 3.2375 no . .
H79 H83 3.5572 no . .
H79 H96A 2.7524 no . .
H79 H96B 2.2698 no . .
H82A H83 3.4182 no . .
H84A H85A 2.3614 no . .
H84A H85B 2.8515 no . .
H84A H86A 2.4547 no . .
H84A H86B 3.1109 no . .
H84A H91B 3.3481 no . .
H84B H85A 2.8515 no . .
H84B H85B 2.3609 no . .
H84B H86A 2.8690 no . .
H84B H86B 2.6213 no . .
H85A H86A 2.4377 no . .
H85A H86B 2.8550 no . .
H85A H87A 2.3188 no . .
H85A H87B 2.9881 no . .
H85B H86A 2.8546 no . .
H85B H86B 2.3113 no . .
H85B H87A 2.9318 no . .
H85B H87B 2.6821 no . .
H86A H87A 2.3864 no . .
H86A H87B 2.7950 no . .
H86A H88A 2.5368 no . .
H86A H88B 3.5691 no . .
H86A H89B 2.8028 no . .
H86B H87A 2.7924 no . .
H86B H87B 2.2283 no . .
H86B H88A 3.1993 no . .
H86B H89A 3.3521 no . .
H86B H89B 2.1267 no . .
H86B H89C 3.5724 no . .
H87A H88A 2.3236 no . .
H87A H88B 2.2703 no . .
H87A H89B 3.4202 no . .
H87B H88A 2.8171 no . .
H87B H88B 2.3008 no . .
H87B H89A 2.6764 no . .
H87B H89B 2.6235 no . .
H87B H89C 3.5430 no . .
H88A H89A 2.8141 no . .
H88A H89B 2.5141 no . .
H88A H89C 2.2219 no . .
H88B H89A 2.2273 no . .
H88B H89B 2.8177 no . .
H88B H89C 2.5054 no . .
H90A H91A 2.5095 no . .
H90A H91B 2.3425 no . .
H90A H92B 3.5168 no . .
H90B H91A 2.3585 no . .
H90B H91B 2.9096 no . .
H90B H92A 2.8912 no . .
H90B H92B 3.1655 no . .
H91A H92A 2.1510 no . .
H91A H92B 2.7281 no . .
H91A H93A 2.5602 no . .
H91A H93B 3.4107 no . .
H91B H92A 2.7273 no . .
H91B H92B 2.3021 no . .
H91B H93A 2.5325 no . .
H91B H93B 3.5114 no . .
H91B H94A 3.3924 no . .
H91B H94B 2.4091 no . .
H92A H93A 2.5821 no . .
H92A H93B 2.2062 no . .
H92A H94B 3.3677 no . .
H92B H93A 2.8112 no . .
H92B H93B 2.5371 no . .
H92B H94A 3.2649 no . .
H92B H94B 2.1381 no . .
H92B H95A 3.2276 no . .
H92B H95B 2.7341 no . .
H93A H94A 2.3873 no . .
H93A H94B 2.6621 no . .
H93B H94A 2.7270 no . .
H93B H94B 2.9726 no . .
H93B H95A 2.7633 no . .
H93B H95B 3.5439 no . .
H94A H95A 2.4425 no . .
H94A H95B 2.6706 no . .
H94A H95C 2.0242 no . .
H94B H95A 2.6980 no . .
H94B H95B 2.0538 no . .
H94B H95C 2.3873 no . .
H96A H97A 2.3895 no . .
H96A H97B 2.8537 no . .
H96A H98A 2.4675 no . .
H96A H98B 2.9005 no . .
H96B H97A 2.8543 no . .
H96B H97B 2.3410 no . .
H96B H98A 3.0171 no . .
H96B H98B 2.5180 no . .
H97A H98A 2.3692 no . .
H97A H98B 2.8630 no . .
H97A H99A 2.6442 no . .
H97A H99B 2.9409 no . .
H97B H98A 2.8630 no . .
H97B H98B 2.3803 no . .
H97B H99A 3.1075 no . .
H97B H99B 2.4989 no . .
H98A H99A 2.3073 no . .
H98A H99B 2.8437 no . .
H98B H99A 2.8431 no . .
H98B H99B 2.4068 no . .
O1 H10U 3.5133 no . .
O2 H29 3.1670 no . 1_455
O2 H45B 3.1511 no . 1_455
O2 H57B 3.3164 no . 2_675
O2 H57C 3.1287 no . 2_675
O3 H10A 3.4606 no . 2_565
O3 H55A 2.9478 no . 2_675
O3 H57B 2.7280 no . 2_675
O4 H66A 3.5825 no . 2_665
O4 H66B 3.0961 no . 2_665
O5 H64A 2.5775 no . 2_665
O5 H66A 3.4758 no . 2_665
O5 H89C 3.1946 no . 2_565
O6 H18 3.5664 no . 2_666
O6 H31 2.4810 no . 1_445
O6 H45A 3.1773 no . 1_445
O6 H45C 3.1959 no . 1_445
O7 H17 2.9986 no . 2_666
O7 H18 2.4032 no . 2_666
O7 H31 3.4823 no . 1_445
O8 H13 2.7904 no . 1_455
O8 H26 3.1586 no . 2_676
O8 H34 3.1853 no . 1_455
O8 H35 3.2702 no . 1_455
O9 H12 2.5319 no . 1_455
O9 H13 3.1276 no . 1_455
O10 H10Q 2.7782 no . 1_655
O10 H55B 3.5080 no . .
O10 H57A 3.0770 no . .
O10 H64B 2.6730 no . .
O11 H22 2.8716 no . .
O11 H73A 2.8677 no . .
O11 H75A 3.0704 no . .
O11 H82A 3.2506 no . .
N1 H11D 2.9482 no . .
N1 H11E 2.9408 no . .
N1 H12 3.1235 no . 2_776
N2 H10J 3.3044 no . 1_655
N2 H10P 3.4680 no . 1_655
N3 H2A 3.5492 no . 2_776
N3 H10F 2.9563 no . 1_655
N3 H10J 3.1181 no . 1_655
N4 H32 2.7910 no . 2_776
C1 H11D 3.0055 no . .
C1 H11E 3.3655 no . .
C1 H12 3.4124 no . 2_776
C2 H11D 3.1304 no . .
C2 H24 3.5953 no . 2_676
C2 H48B 3.5834 no . 2_676
C3 H11D 3.1226 no . .
C3 H82B 3.0791 no . 2_676
C4 H11D 2.9707 no . .
C4 H11E 3.4052 no . .
C4 H12 3.4213 no . 2_776
C4 H13 3.3469 no . 2_776
C5 H13 3.1150 no . 2_776
C6 H10P 3.4112 no . 1_655
C6 H13 3.3677 no . 2_776
C7 H10N 3.0592 no . 1_665
C7 H10P 3.1562 no . 1_655
C7 H38 3.0149 no . 2_776
C7 H98A 3.3082 no . 1_665
C7 H99A 3.4200 no . 1_665
C8 H10P 3.0502 no . 1_655
C8 H38 2.9256 no . 2_776
C8 H97A 3.2983 no . 1_665
C8 H98A 3.4369 no . 1_665
C8 H99A 3.0440 no . 1_665
C9 H10J 3.2943 no . 1_655
C9 H10P 3.2568 no . 1_655
C10 H10F 3.4512 no . 1_655
C10 H10J 3.3680 no . 1_655
C10 H10L 3.5925 no . 1_655
C11 H2A 3.5430 no . 2_776
C11 H10F 2.8231 no . 1_655
C11 H10J 3.3701 no . 1_655
C12 H2A 3.4298 no . 2_776
C12 H10F 2.9037 no . 1_655
C12 H83 3.0419 no . 1_655
C13 H2A 3.3805 no . 2_776
C13 H10F 3.0414 no . 1_655
C13 H83 2.7567 no . 1_655
C14 H2A 3.4714 no . 2_776
C14 H10F 3.0464 no . 1_655
C14 H83 3.5686 no . 1_655
C15 H32 3.4744 no . 2_776
C16 H32 2.7459 no . 2_776
C17 H32 2.8600 no . 2_776
C17 H43 3.3354 no . 2_666
C17 H46C 3.2748 no . 2_766
C18 H31 3.3560 no . 2_776
C18 H32 2.9150 no . 2_776
C18 H43 2.8075 no . 2_666
C18 H73B 3.5458 no . 2_666
C19 H32 2.8500 no . 2_776
C19 H43 3.3428 no . 2_666
C23 H95C 3.5692 no . 2_675
C24 H2 2.8584 no . 2_676
C24 H95A 3.4525 no . 2_675
C24 H95C 3.2273 no . 2_675
C25 H2 2.9572 no . 2_676
C25 H46B 3.3924 no . 2_776
C25 H75C 3.1862 no . 2_676
C26 H13 3.4750 no . 2_776
C26 H75C 3.4265 no . 2_676
C28 H10E 3.3045 no . 1_655
C28 H10F 3.4695 no . 1_655
C28 H10L 3.1701 no . 1_655
C30 H40 2.9993 no . 2_776
C31 H40 2.7767 no . 2_776
C31 H74 3.3110 no . 1_665
C31 H97A 3.2027 no . 1_665
C32 H40 3.4362 no . 2_776
C32 H97A 3.3418 no . 1_665
C33 H26 3.3620 no . 2_776
C33 H46A 3.2379 no . 2_766
C34 H10D 3.4686 no . 1_655
C34 H26 3.2172 no . 2_776
C34 H46A 2.7605 no . 2_766
C34 H83 3.2917 no . 1_655
C35 H26 3.0820 no . 2_776
C35 H46A 3.2648 no . 2_766
C36 H25 3.2860 no . 2_776
C36 H26 3.0675 no . 2_776
C36 H35 3.5596 no . 2_766
C37 H7 3.5837 no . 2_776
C37 H26 3.1788 no . 2_776
C37 H96A 3.1539 no . 2_666
C38 H7 3.3338 no . 2_776
C38 H26 3.3363 no . 2_776
C38 H96A 3.4324 no . 2_666
C40 H24 3.0143 no . 2_676
C40 H31 3.2311 no . 2_776
C40 H45C 3.2079 no . 2_776
C40 H73B 3.3788 no . 2_666
C41 H24 3.0247 no . 2_676
C41 H45C 3.1422 no . 2_776
C41 H66C 3.5487 no . 2_666
C41 H73B 3.0796 no . 2_666
C41 H95A 3.0309 no . 1_556
C42 H73B 3.1061 no . 2_666
C42 H95A 3.5228 no . 1_556
C43 H18 3.4919 no . 2_666
C43 H44 3.0473 no . 2_666
C43 H73B 3.3816 no . 2_666
C44 H43 3.3269 no . 2_666
C44 H44 3.1357 no . 2_666
C45 H40 3.2798 no . 2_776
C45 H41 3.5197 no . 2_776
C45 H48A 3.5050 no . 1_655
C45 H66B 3.3214 no . 1_665
C45 H88A 3.1103 no . 2_675
C46 H17 3.4402 no . 2_766
C46 H25 3.0806 no . 2_776
C46 H34 3.5981 no . 2_766
C46 H47C 3.1270 no . 1_655
C47 H10H 2.9769 no . 2_566
C47 H10I 3.5463 no . 2_566
C47 H11C 3.4918 no . 2_666
C47 H46B 3.2661 no . 1_455
C47 H66C 3.5970 no . 2_666
C47 H93B 3.2195 no . 1_556
C47 H95A 3.3569 no . 1_556
C48 H29 3.5462 no . 1_455
C49 H10U 3.0902 no . .
C49 H29 2.9428 no . 1_455
C50 H10U 3.0800 no . .
C50 H29 2.8023 no . 1_455
C51 H10U 3.1298 no . .
C51 H29 3.1835 no . 1_455
C52 H10U 3.0786 no . .
C53 H10U 3.0542 no . .
C53 H28 3.2828 no . 1_455
C54 H10U 3.0155 no . .
C54 H12 3.2921 no . 1_455
C54 H28 3.3472 no . 1_455
C54 H29 3.4950 no . 1_455
C55 H10O 3.2899 no . 1_665
C55 H57B 2.9887 no . 2_675
C55 H57C 3.2719 no . 2_675
C56 H10A 3.1167 no . 2_565
C57 H55A 3.0462 no . 2_675
C58 H10T 3.1248 no . .
C58 H55A 3.5372 no . 2_675
C59 H10T 2.9721 no . .
C60 H10T 2.9160 no . .
C61 H10T 2.9850 no . .
C62 H10A 3.2795 no . 2_565
C62 H10T 3.1776 no . .
C63 H10A 3.5112 no . 2_565
C63 H10T 3.2025 no . .
C63 H55A 3.5565 no . 2_675
C64 H64A 3.4842 no . 2_665
C64 H66A 3.5905 no . 2_665
C64 H66B 3.4524 no . 2_665
C64 H89C 3.4228 no . 1_655
C66 H11B 3.2550 no . .
C66 H45A 3.5358 no . 1_445
C66 H45C 3.5021 no . 1_445
C66 H47A 3.5212 no . 2_666
C66 H64A 3.4570 no . 2_665
C67 H45A 3.3088 no . 1_445
C67 H89C 3.4533 no . 2_565
C68 H10S 3.2836 no . .
C68 H31 3.3665 no . 1_445
C68 H45A 3.1850 no . 1_445
C69 H10S 3.1664 no . .
C70 H10S 3.4031 no . .
C70 H10T 3.4428 no . .
C71 H10T 3.2486 no . .
C71 H89B 3.5571 no . 2_565
C72 H10T 3.4000 no . .
C72 H64A 3.5078 no . 2_665
C72 H89C 3.1901 no . 2_565
C73 H10S 3.4667 no . .
C73 H11B 3.2189 no . .
C73 H11C 3.1678 no . .
C73 H18 2.9552 no . 2_666
C73 H31 3.3327 no . 1_445
C74 H31 3.5235 no . 1_445
C75 H11D 3.2873 no . .
C75 H25 3.5392 no . 2_676
C75 H35 3.4779 no . 1_455
C75 H46C 3.5540 no . 1_455
C76 H10S 3.2199 no . .
C76 H35 3.0041 no . 1_455
C77 H10S 3.3512 no . .
C77 H34 3.2603 no . 1_455
C77 H35 2.9203 no . 1_455
C78 H10S 3.3060 no . .
C78 H10U 3.4959 no . .
C78 H34 3.1273 no . 1_455
C78 H35 3.3776 no . 1_455
C79 H10S 3.0900 no . .
C80 H10S 2.9560 no . .
C81 H10S 2.9748 no . .
C81 H17 3.3861 no . 2_666
C81 H35 3.5094 no . 1_455
C82 H12 3.5802 no . 1_455
C82 H13 3.2796 no . 1_455
C83 H34 3.0148 no . 1_455
C84 H10A 3.1549 no . 2_565
C84 H90B 3.5502 no . 2_565
C84 H99B 3.3736 no . 2_565
C85 H99B 3.0706 no . 2_565
C86 H90B 3.0030 no . 2_565
C86 H97B 3.5150 no . 2_565
C86 H99B 3.0893 no . 2_565
C87 H87A 3.2658 no . 2_575
C87 H99B 3.5035 no . 2_565
C88 H45A 3.1771 no . 2_675
C88 H45B 3.5598 no . 2_675
C89 H45A 3.4947 no . 2_675
C89 H57A 3.5913 no . 1_455
C89 H64A 3.1551 no . 1_455
C90 H84B 3.5711 no . 2_565
C90 H86B 3.3283 no . 2_565
C91 H10C 3.5787 no . 2_565
C92 H10C 3.4157 no . 2_565
C92 H10G 2.9548 no . 2_565
C93 H10C 3.4297 no . 2_565
C93 H10D 3.5795 no . 2_565
C93 H10G 3.3481 no . 2_565
C93 H47C 3.2889 no . 1_554
C93 H98B 3.5916 no . 2_565
C94 H10M 3.0780 no . 2_565
C94 H98A 3.4699 no . 2_565
C94 H98B 3.2122 no . 2_565
C95 H10M 3.2818 no . 2_565
C95 H24 3.3783 no . 2_675
C95 H41 3.1898 no . 1_554
C96 H37 3.4069 no . 2_666
C96 H93A 3.2183 no . 2_565
C97 H8 3.1907 no . 1_445
C97 H86A 3.4055 no . 2_565
C98 H7 3.5330 no . 1_445
C98 H8 3.2653 no . 1_445
C98 H84A 3.2941 no . 2_565
C98 H94A 3.0503 no . 2_565
C99 H8 3.2771 no . 1_445
C99 H10R 3.3375 no . 1_545
C99 H84A 3.1963 no . 2_565
C99 H85A 3.3594 no . 2_565
C99 H86A 3.3998 no . 2_565
C100 H10R 3.3162 no . 1_545
C100 H56 3.2971 no . 2_565
C100 H84A 3.2304 no . 2_565
C100 H85A 3.3988 no . 2_565
C100 H94A 3.5846 no . 2_565
C101 H7 3.2415 no . 1_445
C101 H10R 3.5070 no . 1_545
C101 H55A 3.5948 no . 1_445
C101 H94A 3.2021 no . 2_565
C101 H95C 3.4218 no . 2_565
C102 H34 3.1546 no . 1_455
C102 H92A 3.5600 no . 2_565
C103 H28 2.9408 no . 1_455
C104 H47B 3.3716 no . 2_566
C104 H47C 3.5541 no . 2_566
C104 H92A 2.9818 no . 2_565
C104 H93B 3.4391 no . 2_565
C105 H11A 3.2313 no . 1_455
C105 H11E 3.1339 no . 1_455
C106 H11A 3.3956 no . 1_455
C106 H28 3.5610 no . 1_455
C107 H10N 3.1547 no . 1_565
C107 H11A 2.6400 no . 1_455
C107 H99A 3.3126 no . 1_565
C108 H55B 3.4252 no . .
C108 H64B 3.5215 no . .
C108 H73A 3.4132 no . .
C108 H82A 3.4694 no . .
C109 H22 3.4912 no . .
C109 H55B 3.4780 no . .
C109 H64B 3.3637 no . .
C109 H73A 3.3537 no . .
C110 H10I 2.9454 no . 1_655
C110 H10P 3.5665 no . 1_655
C110 H10Q 2.8594 no . 1_655
C110 H22 3.5605 no . .
C110 H73A 2.9052 no . .
C111 H10I 3.0829 no . 1_655
C111 H47B 3.5741 no . 2_666
C111 H73A 3.2201 no . .
C111 H73B 3.5510 no . .
C111 H75A 2.9741 no . .
H2 C24 2.8584 no . 2_676
H2 C25 2.9572 no . 2_676
H2 H24 2.8040 no . 2_676
H2 H25 2.9474 no . 2_676
H2 H48B 3.3296 no . 2_676
H2A N3 3.5492 no . 2_776
H2A C11 3.5430 no . 2_776
H2A C12 3.4298 no . 2_776
H2A C13 3.3805 no . 2_776
H2A C14 3.4714 no . 2_776
H2A H10J 3.2563 no . 1_655
H2A H11E 3.5348 no . .
H3 H3 2.8513 no . 2_676
H3 H82B 2.7196 no . 2_676
H4 H11E 3.4451 no . .
H4 H32 3.2498 no . 2_776
H7 C37 3.5837 no . 2_776
H7 C38 3.3338 no . 2_776
H7 C98 3.5330 no . 1_665
H7 C101 3.2415 no . 1_665
H7 H10M 3.0033 no . 1_665
H7 H10N 2.6202 no . 1_665
H7 H10P 3.5400 no . 1_655
H7 H37 3.4877 no . 2_776
H7 H38 3.0610 no . 2_776
H7 H98A 2.6854 no . 1_665
H7 H99A 3.2801 no . 1_665
H8 C97 3.1907 no . 1_665
H8 C98 3.2653 no . 1_665
H8 C99 3.2771 no . 1_665
H8 H10P 3.3621 no . 1_655
H8 H38 2.8991 no . 2_776
H8 H97A 2.3965 no . 1_665
H8 H98A 2.9675 no . 1_665
H8 H99A 2.5038 no . 1_665
H10A O3 3.4606 no . 2_565
H10A C56 3.1167 no . 2_565
H10A C62 3.2795 no . 2_565
H10A C63 3.5112 no . 2_565
H10A C84 3.1549 no . 2_565
H10A H56 2.6060 no . 2_565
H10A H84A 2.5440 no . 2_565
H10A H85A 3.2151 no . 2_565
H10A H94A 3.2625 no . 2_565
H10A H94B 3.2683 no . 2_565
H10B H10R 2.8279 no . 1_545
H10B H56 3.0964 no . 2_565
H10B H57B 3.4545 no . 1_445
H10B H84A 3.5504 no . 2_565
H10B H85A 3.0642 no . 2_565
H10B H88B 3.1924 no . 1_545
H10C C91 3.5787 no . 2_565
H10C C92 3.4157 no . 2_565
H10C C93 3.4297 no . 2_565
H10C H91A 2.8309 no . 2_565
H10C H92A 2.9345 no . 2_565
H10C H93A 3.0965 no . 2_565
H10C H93B 3.3485 no . 2_565
H10D C34 3.4686 no . 1_455
H10D C93 3.5795 no . 2_565
H10D H34 2.5697 no . 1_455
H10D H46A 3.0933 no . 2_666
H10D H93A 3.2952 no . 2_565
H10D H93B 3.1171 no . 2_565
H10E C28 3.3045 no . 1_455
H10E H28 2.3657 no . 1_455
H10F N3 2.9563 no . 1_455
H10F C10 3.4512 no . 1_455
H10F C11 2.8231 no . 1_455
H10F C12 2.9037 no . 1_455
H10F C13 3.0414 no . 1_455
H10F C14 3.0464 no . 1_455
H10F C28 3.4695 no . 1_455
H10F H12 3.3649 no . 1_455
H10F H13 3.5849 no . 1_455
H10F H28 2.6167 no . 1_455
H10F H34 3.3807 no . 1_455
H10G C92 2.9548 no . 2_565
H10G C93 3.3481 no . 2_565
H10G H47A 3.4267 no . 2_566
H10G H47C 3.4435 no . 2_566
H10G H92A 2.0240 no . 2_565
H10G H92B 3.4438 no . 2_565
H10G H93B 2.8882 no . 2_565
H10H C47 2.9769 no . 2_566
H10H H46A 3.5997 no . 2_666
H10H H47A 3.0990 no . 2_566
H10H H47B 2.5623 no . 2_566
H10H H47C 2.7879 no . 2_566
H10H H92A 3.3121 no . 2_565
H10H H93B 3.1059 no . 2_565
H10I C47 3.5463 no . 2_566
H10I C110 2.9454 no . 1_455
H10I C111 3.0829 no . 1_455
H10I H11A 2.5063 no . 1_455
H10I H11B 2.9629 no . 1_455
H10I H11C 3.3813 no . 1_455
H10I H11E 2.5225 no . 1_455
H10I H47A 3.1356 no . 2_566
H10I H47B 3.1189 no . 2_566
H10J N2 3.3044 no . 1_455
H10J N3 3.1181 no . 1_455
H10J C9 3.2943 no . 1_455
H10J C10 3.3680 no . 1_455
H10J C11 3.3701 no . 1_455
H10J H2A 3.2563 no . 1_455
H10J H11A 3.4047 no . 1_455
H10J H11E 2.8305 no . 1_455
H10K H92A 3.5823 no . 2_565
H10L C10 3.5925 no . 1_455
H10L C28 3.1701 no . 1_455
H10L H28 2.6195 no . 1_455
H10M C94 3.0780 no . 2_565
H10M C95 3.2818 no . 2_565
H10M H7 3.0033 no . 1_445
H10M H94A 2.2830 no . 2_565
H10M H94B 3.2123 no . 2_565
H10M H95C 2.6121 no . 2_565
H10N C7 3.0592 no . 1_445
H10N C107 3.1547 no . 1_545
H10N H7 2.6202 no . 1_445
H10N H10P 2.7217 no . 1_545
H10N H10Q 3.3157 no . 1_545
H10N H10R 2.9281 no . 1_545
H10N H22 3.5444 no . 1_445
H10O C55 3.2899 no . 1_445
H10O H55A 2.7716 no . 1_445
H10O H55B 2.8846 no . 1_445
H10O H57B 3.2521 no . 1_445
H10O H95C 3.4029 no . 2_565
H10P N2 3.4680 no . 1_455
H10P C6 3.4112 no . 1_455
H10P C7 3.1562 no . 1_455
H10P C8 3.0502 no . 1_455
H10P C9 3.2568 no . 1_455
H10P C110 3.5665 no . 1_455
H10P H7 3.5400 no . 1_455
H10P H8 3.3621 no . 1_455
H10P H10N 2.7217 no . 1_565
H10P H11A 2.6200 no . 1_455
H10P H11E 3.5435 no . 1_455
H10P H99A 3.0613 no . 1_565
H10Q O10 2.7782 no . 1_455
H10Q C110 2.8594 no . 1_455
H10Q H10N 3.3157 no . 1_565
H10Q H11A 1.9156 no . 1_455
H10Q H11B 3.1066 no . 1_455
H10R C99 3.3375 no . 1_565
H10R C100 3.3162 no . 1_565
H10R C101 3.5070 no . 1_565
H10R H10B 2.8279 no . 1_565
H10R H10N 2.9281 no . 1_565
H10R H11A 3.4127 no . 1_455
H10R H99A 2.6820 no . 1_565
H10R H99B 3.5820 no . 1_565
H10S C68 3.2836 no . .
H10S C69 3.1664 no . .
H10S C70 3.4031 no . .
H10S C73 3.4667 no . .
H10S C76 3.2199 no . .
H10S C77 3.3512 no . .
H10S C78 3.3060 no . .
H10S C79 3.0900 no . .
H10S C80 2.9560 no . .
H10S C81 2.9748 no . .
H10S H73A 2.6725 no . .
H10S H79 3.5731 no . .
H10S H82A 3.4668 no . .
H10T C58 3.1248 no . .
H10T C59 2.9721 no . .
H10T C60 2.9160 no . .
H10T C61 2.9850 no . .
H10T C62 3.1776 no . .
H10T C63 3.2025 no . .
H10T C70 3.4428 no . .
H10T C71 3.2486 no . .
H10T C72 3.4000 no . .
H10T H55B 3.3396 no . .
H10T H61 3.4557 no . .
H10T H64B 2.8731 no . .
H10U O1 3.5133 no . .
H10U C49 3.0902 no . .
H10U C50 3.0800 no . .
H10U C51 3.1298 no . .
H10U C52 3.0786 no . .
H10U C53 3.0542 no . .
H10U C54 3.0155 no . .
H10U C78 3.4959 no . .
H10U H55B 2.9760 no . .
H10U H82A 2.8800 no . .
H11A C105 3.2313 no . 1_655
H11A C106 3.3956 no . 1_655
H11A C107 2.6400 no . 1_655
H11A H10I 2.5063 no . 1_655
H11A H10J 3.4047 no . 1_655
H11A H10P 2.6200 no . 1_655
H11A H10Q 1.9156 no . 1_655
H11A H10R 3.4127 no . 1_655
H11A H22 3.4830 no . .
H11B C66 3.2550 no . .
H11B C73 3.2189 no . .
H11B H10I 2.9629 no . 1_655
H11B H10Q 3.1066 no . 1_655
H11B H47A 3.4213 no . 2_666
H11B H66A 3.1287 no . .
H11B H66C 2.7057 no . .
H11B H73A 2.3990 no . .
H11B H73B 3.2477 no . .
H11C C47 3.4918 no . 2_666
H11C C73 3.1678 no . .
H11C H10I 3.3813 no . 1_655
H11C H44 3.0644 no . .
H11C H47A 3.3104 no . 2_666
H11C H47B 3.0129 no . 2_666
H11C H73A 2.7454 no . .
H11C H73B 2.7080 no . .
H11C H75A 2.8712 no . .
H11C H75B 3.5878 no . .
H11D N1 2.9482 no . .
H11D C1 3.0055 no . .
H11D C2 3.1304 no . .
H11D C3 3.1226 no . .
H11D C4 2.9707 no . .
H11D C75 3.2873 no . .
H11D H22 3.0659 no . .
H11D H73A 3.5168 no . .
H11D H75A 2.3201 no . .
H11E N1 2.9408 no . .
H11E C1 3.3655 no . .
H11E C4 3.4052 no . .
H11E C105 3.1339 no . 1_655
H11E H2A 3.5348 no . .
H11E H4 3.4451 no . .
H11E H10I 2.5225 no . 1_655
H11E H10J 2.8305 no . 1_655
H11E H10P 3.5435 no . 1_655
H11E H47B 3.2844 no . 2_666
H12 O9 2.5319 no . 1_655
H12 N1 3.1235 no . 2_776
H12 C1 3.4124 no . 2_776
H12 C4 3.4213 no . 2_776
H12 C54 3.2921 no . 1_655
H12 C82 3.5802 no . 1_655
H12 H10F 3.3649 no . 1_655
H12 H48B 3.5075 no . 1_655
H12 H83 3.1444 no . 1_655
H13 O8 2.7904 no . 1_655
H13 O9 3.1276 no . 1_655
H13 C4 3.3469 no . 2_776
H13 C5 3.1150 no . 2_776
H13 C6 3.3677 no . 2_776
H13 C26 3.4750 no . 2_776
H13 C82 3.2796 no . 1_655
H13 H10F 3.5849 no . 1_655
H13 H26 2.7342 no . 2_776
H13 H82B 3.3801 no . 1_655
H13 H83 2.6218 no . 1_655
H17 O7 2.9986 no . 2_666
H17 C46 3.4402 no . 2_766
H17 C81 3.3861 no . 2_666
H17 H32 3.3862 no . 2_776
H17 H35 3.2902 no . 2_766
H17 H46A 3.2646 no . 2_766
H17 H46C 2.7722 no . 2_766
H17 H74 3.5311 no . 2_666
H17 H75B 3.4792 no . 2_666
H18 O6 3.5664 no . 2_666
H18 O7 2.4032 no . 2_666
H18 C43 3.4919 no . 2_666
H18 C73 2.9552 no . 2_666
H18 H31 3.2659 no . 2_776
H18 H32 3.4719 no . 2_776
H18 H43 2.6869 no . 2_666
H18 H44 3.3313 no . 2_666
H18 H73B 2.6439 no . 2_666
H18 H75B 3.1237 no . 2_666
H22 O11 2.8716 no . .
H22 C109 3.4912 no . .
H22 C110 3.5605 no . .
H22 H10N 3.5444 no . 1_665
H22 H11A 3.4830 no . .
H22 H11D 3.0659 no . .
H24 C2 3.5953 no . 2_676
H24 C40 3.0143 no . 2_676
H24 C41 3.0247 no . 2_676
H24 C95 3.3783 no . 2_675
H24 H2 2.8040 no . 2_676
H24 H40 2.9674 no . 2_676
H24 H41 3.0033 no . 2_676
H24 H95A 2.9146 no . 2_675
H24 H95C 2.9337 no . 2_675
H25 C36 3.2860 no . 2_776
H25 C46 3.0806 no . 2_776
H25 C75 3.5392 no . 2_676
H25 H2 2.9474 no . 2_676
H25 H46B 2.6673 no . 2_776
H25 H46C 2.9354 no . 2_776
H25 H75B 3.5681 no . 2_676
H25 H75C 2.6954 no . 2_676
H26 O8 3.1586 no . 2_676
H26 C33 3.3620 no . 2_776
H26 C34 3.2172 no . 2_776
H26 C35 3.0820 no . 2_776
H26 C36 3.0675 no . 2_776
H26 C37 3.1788 no . 2_776
H26 C38 3.3363 no . 2_776
H26 H13 2.7342 no . 2_776
H26 H35 3.5429 no . 2_776
H26 H75C 3.1732 no . 2_676
H26 H82B 3.5759 no . 2_676
H28 C53 3.2828 no . 1_655
H28 C54 3.3472 no . 1_655
H28 C103 2.9408 no . 1_655
H28 C106 3.5610 no . 1_655
H28 H10E 2.3657 no . 1_655
H28 H10F 2.6167 no . 1_655
H28 H10L 2.6195 no . 1_655
H28 H85B 3.4298 no . 1_655
H29 O2 3.1670 no . 1_655
H29 C48 3.5462 no . 1_655
H29 C49 2.9428 no . 1_655
H29 C50 2.8023 no . 1_655
H29 C51 3.1835 no . 1_655
H29 C54 3.4950 no . 1_655
H29 H48A 3.3908 no . 1_655
H29 H85B 2.9603 no . 1_655
H31 O6 2.4810 no . 1_665
H31 O7 3.4823 no . 1_665
H31 C18 3.3560 no . 2_776
H31 C40 3.2311 no . 2_776
H31 C68 3.3665 no . 1_665
H31 C73 3.3327 no . 1_665
H31 C74 3.5235 no . 1_665
H31 H18 3.2659 no . 2_776
H31 H40 2.7351 no . 2_776
H31 H73B 3.5038 no . 1_665
H31 H74 2.6161 no . 1_665
H31 H97A 3.1865 no . 1_665
H32 N4 2.7910 no . 2_776
H32 C15 3.4744 no . 2_776
H32 C16 2.7459 no . 2_776
H32 C17 2.8600 no . 2_776
H32 C18 2.9150 no . 2_776
H32 C19 2.8500 no . 2_776
H32 H4 3.2498 no . 2_776
H32 H17 3.3862 no . 2_776
H32 H18 3.4719 no . 2_776
H32 H38 2.9643 no . 2_776
H32 H74 3.5790 no . 1_665
H32 H97A 3.4156 no . 1_665
H34 O8 3.1853 no . 1_655
H34 C46 3.5981 no . 2_766
H34 C77 3.2603 no . 1_655
H34 C78 3.1273 no . 1_655
H34 C83 3.0148 no . 1_655
H34 C102 3.1546 no . 1_655
H34 H10D 2.5697 no . 1_655
H34 H10F 3.3807 no . 1_655
H34 H46A 2.6580 no . 2_766
H34 H83 2.4662 no . 1_655
H35 O8 3.2702 no . 1_655
H35 C36 3.5596 no . 2_766
H35 C75 3.4779 no . 1_655
H35 C76 3.0041 no . 1_655
H35 C77 2.9203 no . 1_655
H35 C78 3.3776 no . 1_655
H35 C81 3.5094 no . 1_655
H35 H17 3.2902 no . 2_766
H35 H26 3.5429 no . 2_776
H35 H46A 3.4645 no . 2_766
H35 H75B 3.5775 no . 1_655
H35 H75C 3.2087 no . 1_655
H37 C96 3.4069 no . 2_666
H37 H7 3.4877 no . 2_776
H37 H93A 3.3240 no . 1_656
H37 H96A 2.4174 no . 2_666
H37 H98A 3.3136 no . 2_666
H38 C7 3.0149 no . 2_776
H38 C8 2.9256 no . 2_776
H38 H7 3.0610 no . 2_776
H38 H8 2.8991 no . 2_776
H38 H32 2.9643 no . 2_776
H38 H74 3.5449 no . 2_666
H38 H96A 2.9945 no . 2_666
H38 H97A 3.4550 no . 2_666
H40 C30 2.9993 no . 2_776
H40 C31 2.7767 no . 2_776
H40 C32 3.4362 no . 2_776
H40 C45 3.2798 no . 2_776
H40 H24 2.9674 no . 2_676
H40 H31 2.7351 no . 2_776
H40 H45C 2.6624 no . 2_776
H40 H48A 3.4335 no . 2_676
H40 H48B 2.9782 no . 2_676
H41 C45 3.5197 no . 2_776
H41 C95 3.1898 no . 1_556
H41 H24 3.0033 no . 2_676
H41 H45C 2.5434 no . 2_776
H41 H66B 3.3538 no . 2_666
H41 H66C 3.0718 no . 2_666
H41 H73B 3.3994 no . 2_666
H41 H95A 2.3562 no . 1_556
H41 H95B 3.3031 no . 1_556
H41 H95C 3.5529 no . 1_556
H43 C17 3.3354 no . 2_666
H43 C18 2.8075 no . 2_666
H43 C19 3.3428 no . 2_666
H43 C44 3.3269 no . 2_666
H43 H18 2.6869 no . 2_666
H43 H44 2.7644 no . 2_666
H43 H46C 3.2862 no . 1_455
H44 C43 3.0473 no . 2_666
H44 C44 3.1357 no . 2_666
H44 H11C 3.0644 no . .
H44 H18 3.3313 no . 2_666
H44 H43 2.7644 no . 2_666
H44 H44 2.9395 no . 2_666
H45A O6 3.1773 no . 1_665
H45A C66 3.5358 no . 1_665
H45A C67 3.3088 no . 1_665
H45A C68 3.1850 no . 1_665
H45A C88 3.1771 no . 2_675
H45A C89 3.4947 no . 2_675
H45A H66B 2.9733 no . 1_665
H45A H88A 2.4372 no . 2_675
H45A H88B 3.3194 no . 2_675
H45A H89C 2.8744 no . 2_675
H45B O2 3.1511 no . 1_655
H45B C88 3.5598 no . 2_675
H45B H48A 3.1049 no . 1_655
H45B H57C 3.0615 no . 2_775
H45B H88A 3.0918 no . 2_675
H45B H88B 3.2294 no . 2_675
H45B H89C 3.5362 no . 2_675
H45C O6 3.1959 no . 1_665
H45C C40 3.2079 no . 2_776
H45C C41 3.1422 no . 2_776
H45C C66 3.5021 no . 1_665
H45C H40 2.6624 no . 2_776
H45C H41 2.5434 no . 2_776
H45C H48A 3.2679 no . 1_655
H45C H66B 2.8660 no . 1_665
H45C H66C 3.4678 no . 1_665
H46A C33 3.2379 no . 2_766
H46A C34 2.7605 no . 2_766
H46A C35 3.2648 no . 2_766
H46A H10D 3.0933 no . 2_666
H46A H10H 3.5997 no . 2_666
H46A H17 3.2646 no . 2_766
H46A H34 2.6580 no . 2_766
H46A H35 3.4645 no . 2_766
H46A H47C 3.2343 no . 1_655
H46B C25 3.3924 no . 2_776
H46B C47 3.2661 no . 1_655
H46B H25 2.6673 no . 2_776
H46B H47B 3.5022 no . 1_655
H46B H47C 2.4531 no . 1_655
H46B H93B 2.9038 no . 1_656
H46C C17 3.2748 no . 2_766
H46C C75 3.5540 no . 1_655
H46C H17 2.7722 no . 2_766
H46C H25 2.9354 no . 2_776
H46C H43 3.2862 no . 1_655
H46C H47C 3.2373 no . 1_655
H46C H75B 3.1098 no . 1_655
H46C H75C 3.2597 no . 1_655
H47A C66 3.5212 no . 2_666
H47A H10G 3.4267 no . 2_566
H47A H10H 3.0990 no . 2_566
H47A H10I 3.1356 no . 2_566
H47A H11B 3.4213 no . 2_666
H47A H11C 3.3104 no . 2_666
H47A H66C 2.7121 no . 2_666
H47A H73B 3.4123 no . 2_666
H47A H93B 3.2953 no . 1_556
H47A H95A 3.2776 no . 1_556
H47B C104 3.3716 no . 2_566
H47B C111 3.5741 no . 2_666
H47B H10H 2.5623 no . 2_566
H47B H10I 3.1189 no . 2_566
H47B H11C 3.0129 no . 2_666
H47B H11E 3.2844 no . 2_666
H47B H46B 3.5022 no . 1_455
H47C C46 3.1270 no . 1_455
H47C C93 3.2889 no . 1_556
H47C C104 3.5541 no . 2_566
H47C H10G 3.4435 no . 2_566
H47C H10H 2.7879 no . 2_566
H47C H46A 3.2343 no . 1_455
H47C H46B 2.4531 no . 1_455
H47C H46C 3.2373 no . 1_455
H47C H93B 2.3654 no . 1_556
H47C H95A 2.8732 no . 1_556
H48A C45 3.5050 no . 1_455
H48A H29 3.3908 no . 1_455
H48A H40 3.4335 no . 2_676
H48A H45B 3.1049 no . 1_455
H48A H45C 3.2679 no . 1_455
H48A H95C 2.9907 no . 2_675
H48B C2 3.5834 no . 2_676
H48B H2 3.3296 no . 2_676
H48B H12 3.5075 no . 1_455
H48B H40 2.9782 no . 2_676
H52 H91A 3.2690 no . 2_565
H55A O3 2.9478 no . 2_675
H55A C57 3.0462 no . 2_675
H55A C58 3.5372 no . 2_675
H55A C63 3.5565 no . 2_675
H55A C101 3.5948 no . 1_665
H55A H10O 2.7716 no . 1_665
H55A H57B 2.6264 no . 2_675
H55A H57C 2.7531 no . 2_675
H55A H95C 3.2755 no . 2_675
H55B O10 3.5080 no . .
H55B C108 3.4252 no . .
H55B C109 3.4780 no . .
H55B H10O 2.8846 no . 1_665
H55B H10T 3.3396 no . .
H55B H10U 2.9760 no . .
H56 C100 3.2971 no . 2_565
H56 H10A 2.6060 no . 2_565
H56 H10B 3.0964 no . 2_565
H57A O10 3.0770 no . .
H57A C89 3.5913 no . 1_655
H57A H89A 2.9948 no . 1_655
H57A H89C 3.3883 no . 1_655
H57B O2 3.3164 no . 2_675
H57B O3 2.7280 no . 2_675
H57B C55 2.9887 no . 2_675
H57B H10B 3.4545 no . 1_665
H57B H10O 3.2521 no . 1_665
H57B H55A 2.6264 no . 2_675
H57C O2 3.1287 no . 2_675
H57C C55 3.2719 no . 2_675
H57C H45B 3.0615 no . 2_775
H57C H55A 2.7531 no . 2_675
H61 H10T 3.4557 no . .
H61 H91A 3.5708 no . 2_565
H64A O5 2.5775 no . 2_665
H64A C64 3.4842 no . 2_665
H64A C66 3.4570 no . 2_665
H64A C72 3.5078 no . 2_665
H64A C89 3.1551 no . 1_655
H64A H64A 3.2689 no . 2_665
H64A H66A 3.2371 no . 2_665
H64A H66B 2.9893 no . 2_665
H64A H89A 3.0173 no . 1_655
H64A H89B 3.5006 no . 1_655
H64A H89C 2.5228 no . 1_655
H64B O10 2.6730 no . .
H64B C108 3.5215 no . .
H64B C109 3.3637 no . .
H64B H10T 2.8731 no . .
H64B H89A 3.5038 no . 1_655
H65 H89B 3.2052 no . 2_565
H66A O4 3.5825 no . 2_665
H66A O5 3.4758 no . 2_665
H66A C64 3.5905 no . 2_665
H66A H11B 3.1287 no . .
H66A H64A 3.2371 no . 2_665
H66B O4 3.0961 no . 2_665
H66B C45 3.3214 no . 1_445
H66B C64 3.4524 no . 2_665
H66B H41 3.3538 no . 2_666
H66B H45A 2.9733 no . 1_445
H66B H45C 2.8660 no . 1_445
H66B H64A 2.9893 no . 2_665
H66B H89C 3.3593 no . 2_565
H66B H95B 3.5604 no . 2_665
H66C C41 3.5487 no . 2_666
H66C C47 3.5970 no . 2_666
H66C H11B 2.7057 no . .
H66C H41 3.0718 no . 2_666
H66C H45C 3.4678 no . 1_445
H66C H47A 2.7121 no . 2_666
H73A O11 2.8677 no . .
H73A C108 3.4132 no . .
H73A C109 3.3537 no . .
H73A C110 2.9052 no . .
H73A C111 3.2201 no . .
H73A H10S 2.6725 no . .
H73A H11B 2.3990 no . .
H73A H11C 2.7454 no . .
H73A H11D 3.5168 no . .
H73B C18 3.5458 no . 2_666
H73B C40 3.3788 no . 2_666
H73B C41 3.0796 no . 2_666
H73B C42 3.1061 no . 2_666
H73B C43 3.3816 no . 2_666
H73B C111 3.5510 no . .
H73B H11B 3.2477 no . .
H73B H11C 2.7080 no . .
H73B H18 2.6439 no . 2_666
H73B H31 3.5038 no . 1_445
H73B H41 3.3994 no . 2_666
H73B H47A 3.4123 no . 2_666
H74 C31 3.3110 no . 1_445
H74 H17 3.5311 no . 2_666
H74 H31 2.6161 no . 1_445
H74 H32 3.5790 no . 1_445
H74 H38 3.5449 no . 2_666
H75A O11 3.0704 no . .
H75A C111 2.9741 no . .
H75A H11C 2.8712 no . .
H75A H11D 2.3201 no . .
H75B H11C 3.5878 no . .
H75B H17 3.4792 no . 2_666
H75B H18 3.1237 no . 2_666
H75B H25 3.5681 no . 2_676
H75B H35 3.5775 no . 1_455
H75B H46C 3.1098 no . 1_455
H75C C25 3.1862 no . 2_676
H75C C26 3.4265 no . 2_676
H75C H25 2.6954 no . 2_676
H75C H26 3.1732 no . 2_676
H75C H35 3.2087 no . 1_455
H75C H46C 3.2597 no . 1_455
H79 H10S 3.5731 no . .
H79 H91A 3.3802 no . 2_565
H79 H93A 3.0625 no . 2_565
H82A O11 3.2506 no . .
H82A C108 3.4694 no . .
H82A H10S 3.4668 no . .
H82A H10U 2.8800 no . .
H82B C3 3.0791 no . 2_676
H82B H3 2.7196 no . 2_676
H82B H13 3.3801 no . 1_455
H82B H26 3.5759 no . 2_676
H83 C12 3.0419 no . 1_455
H83 C13 2.7567 no . 1_455
H83 C14 3.5686 no . 1_455
H83 C34 3.2917 no . 1_455
H83 H12 3.1444 no . 1_455
H83 H13 2.6218 no . 1_455
H83 H34 2.4662 no . 1_455
H84A C98 3.2941 no . 2_565
H84A C99 3.1963 no . 2_565
H84A C100 3.2304 no . 2_565
H84A H10A 2.5440 no . 2_565
H84A H10B 3.5504 no . 2_565
H84A H90B 3.5190 no . 2_565
H84A H97B 3.5799 no . 2_565
H84A H98B 2.6385 no . 2_565
H84A H99B 2.7780 no . 2_565
H84B C90 3.5711 no . 2_565
H84B H90B 2.9115 no . 2_565
H84B H91A 3.1203 no . 2_565
H85A C99 3.3594 no . 2_565
H85A C100 3.3988 no . 2_565
H85A H10A 3.2151 no . 2_565
H85A H10B 3.0642 no . 2_565
H85A H87A 3.4868 no . 2_575
H85A H88B 3.1327 no . 2_575
H85A H99B 2.5637 no . 2_565
H85B H28 3.4298 no . 1_455
H85B H29 2.9603 no . 1_455
H86A C97 3.4055 no . 2_565
H86A C99 3.3998 no . 2_565
H86A H90B 2.7938 no . 2_565
H86A H97B 2.5376 no . 2_565
H86A H98B 3.4817 no . 2_565
H86A H99B 2.5315 no . 2_565
H86B C90 3.3283 no . 2_565
H86B H90B 2.3526 no . 2_565
H87A C87 3.2658 no . 2_575
H87A H85A 3.4868 no . 2_575
H87A H87A 2.3515 no . 2_575
H87A H87B 3.4141 no . 2_575
H87A H99B 3.0410 no . 2_565
H87B H87A 3.4141 no . 2_575
H88A C45 3.1103 no . 2_675
H88A H45A 2.4372 no . 2_675
H88A H45B 3.0918 no . 2_675
H88A H97B 3.2105 no . 2_565
H88B H10B 3.1924 no . 1_565
H88B H45A 3.3194 no . 2_675
H88B H45B 3.2294 no . 2_675
H88B H85A 3.1327 no . 2_575
H89A H57A 2.9948 no . 1_455
H89A H64A 3.0173 no . 1_455
H89A H64B 3.5038 no . 1_455
H89B C71 3.5571 no . 2_565
H89B H64A 3.5006 no . 1_455
H89B H65 3.2052 no . 2_565
H89B H90B 3.0606 no . 2_565
H89C O5 3.1946 no . 2_565
H89C C64 3.4228 no . 1_455
H89C C67 3.4533 no . 2_565
H89C C72 3.1901 no . 2_565
H89C H45A 2.8744 no . 2_675
H89C H45B 3.5362 no . 2_675
H89C H57A 3.3883 no . 1_455
H89C H64A 2.5228 no . 1_455
H89C H66B 3.3593 no . 2_565
H90A H90A 3.3302 no . 2_565
H90A H91A 3.3849 no . 2_565
H90A H91B 3.5456 no . 2_565
H90B C84 3.5502 no . 2_565
H90B C86 3.0030 no . 2_565
H90B H84A 3.5190 no . 2_565
H90B H84B 2.9115 no . 2_565
H90B H86A 2.7938 no . 2_565
H90B H86B 2.3526 no . 2_565
H90B H89B 3.0606 no . 2_565
H91A H10C 2.8309 no . 2_565
H91A H52 3.2690 no . 2_565
H91A H61 3.5708 no . 2_565
H91A H79 3.3802 no . 2_565
H91A H84B 3.1203 no . 2_565
H91A H90A 3.3849 no . 2_565
H91A H96B 3.3814 no . 2_565
H91B H90A 3.5456 no . 2_565
H91B H96B 3.4011 no . 2_565
H91B H98B 3.1184 no . 2_565
H92A C102 3.5600 no . 2_565
H92A C104 2.9818 no . 2_565
H92A H10C 2.9345 no . 2_565
H92A H10G 2.0240 no . 2_565
H92A H10H 3.3121 no . 2_565
H92A H10K 3.5823 no . 2_565
H92B H10G 3.4438 no . 2_565
H93A C96 3.2183 no . 2_565
H93A H10C 3.0965 no . 2_565
H93A H10D 3.2952 no . 2_565
H93A H37 3.3240 no . 1_454
H93A H79 3.0625 no . 2_565
H93A H96A 2.8769 no . 2_565
H93A H96B 2.6607 no . 2_565
H93A H98A 3.3891 no . 2_565
H93A H98B 3.0650 no . 2_565
H93B C47 3.2195 no . 1_554
H93B C104 3.4391 no . 2_565
H93B H10C 3.3485 no . 2_565
H93B H10D 3.1171 no . 2_565
H93B H10G 2.8882 no . 2_565
H93B H10H 3.1059 no . 2_565
H93B H46B 2.9038 no . 1_454
H93B H47A 3.2953 no . 1_554
H93B H47C 2.3654 no . 1_554
H94A C98 3.0503 no . 2_565
H94A C100 3.5846 no . 2_565
H94A C101 3.2021 no . 2_565
H94A H10A 3.2625 no . 2_565
H94A H10M 2.2830 no . 2_565
H94A H98A 2.5712 no . 2_565
H94A H98B 2.6331 no . 2_565
H94B H10A 3.2683 no . 2_565
H94B H10M 3.2123 no . 2_565
H94B H98B 2.9997 no . 2_565
H95A C24 3.4525 no . 2_675
H95A C41 3.0309 no . 1_554
H95A C42 3.5228 no . 1_554
H95A C47 3.3569 no . 1_554
H95A H24 2.9146 no . 2_675
H95A H41 2.3562 no . 1_554
H95A H47A 3.2776 no . 1_554
H95A H47C 2.8732 no . 1_554
H95B H41 3.3031 no . 1_554
H95B H66B 3.5604 no . 2_665
H95C C23 3.5692 no . 2_675
H95C C24 3.2273 no . 2_675
H95C C101 3.4218 no . 2_565
H95C H10M 2.6121 no . 2_565
H95C H10O 3.4029 no . 2_565
H95C H24 2.9337 no . 2_675
H95C H41 3.5529 no . 1_554
H95C H48A 2.9907 no . 2_675
H95C H55A 3.2755 no . 2_675
H96A C37 3.1539 no . 2_666
H96A C38 3.4324 no . 2_666
H96A H37 2.4174 no . 2_666
H96A H38 2.9945 no . 2_666
H96A H93A 2.8769 no . 2_565
H96B H91A 3.3814 no . 2_565
H96B H91B 3.4011 no . 2_565
H96B H93A 2.6607 no . 2_565
H97A C8 3.2983 no . 1_445
H97A C31 3.2027 no . 1_445
H97A C32 3.3418 no . 1_445
H97A H8 2.3965 no . 1_445
H97A H31 3.1865 no . 1_445
H97A H32 3.4156 no . 1_445
H97A H38 3.4550 no . 2_666
H97B C86 3.5150 no . 2_565
H97B H84A 3.5799 no . 2_565
H97B H86A 2.5376 no . 2_565
H97B H88A 3.2105 no . 2_565
H98A C7 3.3082 no . 1_445
H98A C8 3.4369 no . 1_445
H98A C94 3.4699 no . 2_565
H98A H7 2.6854 no . 1_445
H98A H8 2.9675 no . 1_445
H98A H37 3.3136 no . 2_666
H98A H93A 3.3891 no . 2_565
H98A H94A 2.5712 no . 2_565
H98B C93 3.5916 no . 2_565
H98B C94 3.2122 no . 2_565
H98B H84A 2.6385 no . 2_565
H98B H86A 3.4817 no . 2_565
H98B H91B 3.1184 no . 2_565
H98B H93A 3.0650 no . 2_565
H98B H94A 2.6331 no . 2_565
H98B H94B 2.9997 no . 2_565
H99A C7 3.4200 no . 1_445
H99A C8 3.0440 no . 1_445
H99A C107 3.3126 no . 1_545
H99A H7 3.2801 no . 1_445
H99A H8 2.5038 no . 1_445
H99A H10P 3.0613 no . 1_545
H99A H10R 2.6820 no . 1_545
H99B C84 3.3736 no . 2_565
H99B C85 3.0706 no . 2_565
H99B C86 3.0893 no . 2_565
H99B C87 3.5035 no . 2_565
H99B H10R 3.5820 no . 1_545
H99B H84A 2.7780 no . 2_565
H99B H85A 2.5637 no . 2_565
H99B H86A 2.5315 no . 2_565
H99B H87A 3.0410 no . 2_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2A N1 . . . 2.872(6) 0.880 2.350 118.2 no
N2 H2A N3 . . . 2.917(8) 0.880 2.385 119.2 no
N4 H4 N1 . . . 2.922(8) 0.880 2.398 118.5 no
N4 H4 N3 . . . 2.848(6) 0.880 2.304 120.1 no

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

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

data_RCPY
_database_code_depnum_ccdc_archive 'CCDC 958845'
_audit_update_record             
;
2013-09-02 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C65 H85 N O8'
_chemical_formula_moiety         'C65 H85 N O8'
_chemical_formula_weight         1008.39
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   23.2226(16)
_cell_length_b                   20.3406(12)
_cell_length_c                   12.1702(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5748.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7208
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      25.39
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Chunk
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184.00
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_T_max  0.998

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            16076
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5248
_reflns_number_gt                2485
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2233
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5248
_refine_ls_number_parameters     357
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1151P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.018
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.23510(10) 0.05146(14) 0.45087(18) 0.0423(7) Uani 1.0 8 d . . .
O2 O 0.25359(9) 0.13240(13) 0.31433(18) 0.0410(7) Uani 1.0 8 d . . .
O3 O 0.15494(10) 0.13229(15) 0.96369(19) 0.0485(8) Uani 1.0 8 d . . .
O4 O 0.17743(10) 0.05219(15) 0.82775(19) 0.0472(8) Uani 1.0 8 d . . .
N1 N 0.2845(4) 0.2500 0.8066(7) 0.144(4) Uani 1.0 4 d . . .
C1 C 0.11629(14) 0.1043(2) 0.6938(3) 0.0403(10) Uani 1.0 8 d . . .
C2 C 0.16786(14) 0.0732(3) 0.7198(3) 0.0400(10) Uani 1.0 8 d . . .
C3 C 0.20928(14) 0.0577(3) 0.6410(3) 0.0411(10) Uani 1.0 8 d . . .
C4 C 0.19693(14) 0.0732(2) 0.5319(3) 0.0407(10) Uani 1.0 8 d . . .
C5 C 0.14576(14) 0.1047(2) 0.5005(3) 0.0387(10) Uani 1.0 8 d . . .
C6 C 0.10700(14) 0.1208(2) 0.5840(3) 0.0388(10) Uani 1.0 8 d . . .
C7 C 0.27506(15) 0.0973(3) 0.4077(3) 0.0443(10) Uani 1.0 8 d . . .
C8 C 0.13606(14) 0.1242(2) 0.3813(3) 0.0393(10) Uani 1.0 8 d . . .
C9 C 0.16642(14) 0.1898(2) 0.3624(3) 0.0359(9) Uani 1.0 8 d . . .
C10 C 0.22457(14) 0.1913(2) 0.3344(3) 0.0354(9) Uani 1.0 8 d . . .
C11 C 0.25510(19) 0.2500 0.3203(4) 0.0363(13) Uani 1.0 4 d . . .
C12 C 0.1385(2) 0.2500 0.3765(4) 0.0359(13) Uani 1.0 4 d . . .
C13 C 0.1559(2) 0.2500 0.9632(4) 0.0428(14) Uani 1.0 4 d . . .
C14 C 0.13532(15) 0.1913(3) 0.9181(3) 0.0447(11) Uani 1.0 8 d . . .
C15 C 0.09482(13) 0.1899(2) 0.8325(3) 0.0398(10) Uani 1.0 8 d . . .
C16 C 0.0758(2) 0.2500 0.7922(4) 0.0395(14) Uani 1.0 4 d . . .
C17 C 0.19890(16) 0.0990(3) 0.9043(3) 0.0490(11) Uani 1.0 8 d . . .
C18 C 0.07463(14) 0.1252(2) 0.7847(3) 0.0407(10) Uani 1.0 8 d . . .
C19 C 0.26441(15) 0.0232(3) 0.6726(3) 0.0523(11) Uani 1.0 8 d . . .
C20 C 0.3179(2) 0.2500 0.2867(5) 0.0496(16) Uani 1.0 4 d . . .
C21 C 0.1985(3) 0.2500 1.0567(4) 0.0570(17) Uani 1.0 4 d . . .
C22 C 0.07245(14) 0.1243(3) 0.3465(3) 0.0419(10) Uani 1.0 8 d . . .
C23 C 0.06460(15) 0.1342(3) 0.2225(3) 0.0483(11) Uani 1.0 8 d . . .
C24 C 0.00178(15) 0.1298(3) 0.1874(3) 0.0475(11) Uani 1.0 8 d . . .
C25 C -0.00711(15) 0.1389(3) 0.0640(3) 0.0531(12) Uani 1.0 8 d . . .
C26 C -0.06829(16) 0.1211(3) 0.0257(4) 0.0554(12) Uani 1.0 8 d . . .
C27 C -0.08050(18) 0.0482(3) 0.0264(4) 0.0718(15) Uani 1.0 8 d . . .
C28 C 0.01092(14) 0.1274(2) 0.7482(3) 0.0425(10) Uani 1.0 8 d . . .
C29 C -0.01446(15) 0.0599(3) 0.7251(4) 0.0510(11) Uani 1.0 8 d . . .
C30 C -0.07669(16) 0.0633(3) 0.6834(4) 0.0520(11) Uani 1.0 8 d . . .
C31 C -0.07964(18) 0.0812(3) 0.5621(4) 0.0708(15) Uani 1.0 8 d . . .
C32 C -0.1399(2) 0.0903(4) 0.5200(5) 0.0812(16) Uani 1.0 8 d . . .
C33 C -0.1402(3) 0.1036(4) 0.3957(5) 0.124(3) Uani 1.0 8 d . . .
C34 C 0.2479(5) 0.2500 0.7191(8) 0.110(4) Uani 1.0 4 d . . .
C35 C 0.2607(5) 0.2500 0.6185(7) 0.108(4) Uani 1.0 4 d . . .
C36 C 0.3190(4) 0.2500 0.5890(8) 0.114(4) Uani 1.0 4 d . . .
C37 C 0.3560(5) 0.2500 0.6714(12) 0.120(4) Uani 1.0 4 d . . .
C38 C 0.3392(6) 0.2500 0.7771(11) 0.122(4) Uani 1.0 4 d . . .
H6 H 0.0729 0.1440 0.5652 0.0465 Uiso 1.0 8 calc R . .
H7A H 0.3106 0.0737 0.3863 0.0532 Uiso 1.0 8 calc R . .
H7B H 0.2853 0.1293 0.4658 0.0532 Uiso 1.0 8 calc R . .
H8 H 0.1561 0.0908 0.3347 0.0471 Uiso 1.0 8 calc R . .
H12 H 0.0990 0.2500 0.3964 0.0431 Uiso 1.0 4 calc R . .
H16 H 0.0484 0.2500 0.7341 0.0474 Uiso 1.0 4 calc R . .
H17A H 0.2223 0.1318 0.8643 0.0588 Uiso 1.0 8 calc R . .
H17B H 0.2245 0.0763 0.9571 0.0588 Uiso 1.0 8 calc R . .
H18 H 0.0775 0.0916 0.8444 0.0488 Uiso 1.0 8 calc R . .
H19A H 0.2950 0.0354 0.6211 0.0627 Uiso 1.0 8 calc R . .
H19B H 0.2585 -0.0245 0.6703 0.0627 Uiso 1.0 8 calc R . .
H19C H 0.2755 0.0363 0.7472 0.0627 Uiso 1.0 8 calc R . .
H20A H 0.3405 0.2254 0.3409 0.0595 Uiso 0.5000 8 calc R . .
H20B H 0.3320 0.2954 0.2829 0.0595 Uiso 0.5000 8 calc R . .
H20C H 0.3219 0.2292 0.2144 0.0595 Uiso 0.5000 8 calc R . .
H21A H 0.2055 0.2047 1.0808 0.0684 Uiso 0.5000 8 calc R . .
H21B H 0.1830 0.2757 1.1181 0.0684 Uiso 0.5000 8 calc R . .
H21C H 0.2348 0.2696 1.0320 0.0684 Uiso 0.5000 8 calc R . .
H22A H 0.0547 0.0820 0.3683 0.0503 Uiso 1.0 8 calc R . .
H22B H 0.0521 0.1599 0.3861 0.0503 Uiso 1.0 8 calc R . .
H23A H 0.0870 0.1003 0.1828 0.0580 Uiso 1.0 8 calc R . .
H23B H 0.0801 0.1777 0.2016 0.0580 Uiso 1.0 8 calc R . .
H24A H -0.0137 0.0864 0.2093 0.0570 Uiso 1.0 8 calc R . .
H24B H -0.0205 0.1639 0.2270 0.0570 Uiso 1.0 8 calc R . .
H25A H 0.0210 0.1112 0.0240 0.0637 Uiso 1.0 8 calc R . .
H25B H 0.0008 0.1853 0.0446 0.0637 Uiso 1.0 8 calc R . .
H26A H -0.0965 0.1434 0.0741 0.0664 Uiso 1.0 8 calc R . .
H26B H -0.0740 0.1381 -0.0497 0.0664 Uiso 1.0 8 calc R . .
H27A H -0.1187 0.0401 -0.0049 0.0861 Uiso 1.0 8 calc R . .
H27B H -0.0794 0.0319 0.1021 0.0861 Uiso 1.0 8 calc R . .
H27C H -0.0514 0.0254 -0.0175 0.0861 Uiso 1.0 8 calc R . .
H28A H -0.0121 0.1490 0.8064 0.0510 Uiso 1.0 8 calc R . .
H28B H 0.0078 0.1546 0.6810 0.0510 Uiso 1.0 8 calc R . .
H29A H -0.0134 0.0334 0.7934 0.0612 Uiso 1.0 8 calc R . .
H29B H 0.0096 0.0373 0.6696 0.0612 Uiso 1.0 8 calc R . .
H30A H -0.0955 0.0201 0.6948 0.0624 Uiso 1.0 8 calc R . .
H30B H -0.0982 0.0964 0.7266 0.0624 Uiso 1.0 8 calc R . .
H31A H -0.0579 0.1225 0.5502 0.0850 Uiso 1.0 8 calc R . .
H31B H -0.0606 0.0462 0.5189 0.0850 Uiso 1.0 8 calc R . .
H32A H -0.1582 0.1276 0.5587 0.0974 Uiso 1.0 8 calc R . .
H32B H -0.1626 0.0502 0.5356 0.0974 Uiso 1.0 8 calc R . .
H33A H -0.1182 0.1436 0.3801 0.1484 Uiso 1.0 8 calc R . .
H33B H -0.1800 0.1092 0.3705 0.1484 Uiso 1.0 8 calc R . .
H33C H -0.1226 0.0663 0.3571 0.1484 Uiso 1.0 8 calc R . .
H34 H 0.2080 0.2500 0.7359 0.1321 Uiso 1.0 4 calc R . .
H35 H 0.2315 0.2500 0.5639 0.1295 Uiso 1.0 4 calc R . .
H36 H 0.3311 0.2500 0.5145 0.1371 Uiso 1.0 4 calc R . .
H37 H 0.3960 0.2500 0.6553 0.1436 Uiso 1.0 4 calc R . .
H38 H 0.3679 0.2500 0.8328 0.1463 Uiso 1.0 4 calc R . .



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

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C4 1.398(5) yes . .
O1 C7 1.417(5) yes . .
O2 C7 1.431(5) yes . .
O2 C10 1.397(5) yes . .
O3 C14 1.399(6) yes . .
O3 C17 1.423(5) yes . .
O4 C2 1.399(5) yes . .
O4 C17 1.422(5) yes . .
N1 C34 1.362(14) yes . .
N1 C38 1.320(17) yes . .
C1 C2 1.391(5) yes . .
C1 C6 1.394(5) yes . .
C1 C18 1.530(5) yes . .
C2 C3 1.395(5) yes . .
C3 C4 1.395(5) yes . .
C3 C19 1.510(6) yes . .
C4 C5 1.402(5) yes . .
C5 C6 1.397(5) yes . .
C5 C8 1.521(5) yes . .
C8 C9 1.525(6) yes . .
C8 C22 1.537(5) yes . .
C9 C10 1.393(5) yes . .
C9 C12 1.397(5) yes . .
C10 C11 1.399(5) yes . .
C11 C20 1.515(7) yes . .
C13 C14 1.398(5) yes . .
C13 C14 1.398(5) yes . 3_555
C13 C21 1.508(8) yes . .
C14 C15 1.404(5) yes . .
C15 C16 1.389(5) yes . .
C15 C18 1.515(6) yes . .
C18 C28 1.546(5) yes . .
C22 C23 1.533(5) yes . .
C23 C24 1.523(5) yes . .
C24 C25 1.527(5) yes . .
C25 C26 1.538(6) yes . .
C26 C27 1.510(8) yes . .
C28 C29 1.521(6) yes . .
C29 C30 1.533(6) yes . .
C30 C31 1.522(7) yes . .
C31 C32 1.501(7) yes . .
C32 C33 1.536(8) yes . .
C34 C35 1.260(14) yes . .
C35 C36 1.401(15) yes . .
C36 C37 1.321(17) yes . .
C37 C38 1.34(2) yes . .
C6 H6 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8 1.000 no . .
C12 H12 0.950 no . .
C16 H16 0.950 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18 1.000 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20A 0.980 no . 3_555
C20 H20B 0.980 no . .
C20 H20B 0.980 no . 3_555
C20 H20C 0.981 no . .
C20 H20C 0.981 no . 3_555
C21 H21A 0.980 no . .
C21 H21A 0.980 no . 3_555
C21 H21B 0.980 no . .
C21 H21B 0.980 no . 3_555
C21 H21C 0.981 no . .
C21 H21C 0.981 no . 3_555
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34 0.949 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.949 no . .
C38 H38 0.951 no . .
H20A H20A 1.000 no . 3_555
H20A H20B 0.846 no . 3_555
H20B H20C 1.000 no . 3_555
H20C H20C 0.846 no . 3_555
H21A H21B 0.798 no . 3_555
H21A H21C 1.045 no . 3_555
H21B H21B 1.045 no . 3_555
H21C H21C 0.798 no . 3_555

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C4 O1 C7 117.9(3) yes . . .
C7 O2 C10 117.2(3) yes . . .
C14 O3 C17 116.2(3) yes . . .
C2 O4 C17 117.7(4) yes . . .
C34 N1 C38 112.8(10) yes . . .
C2 C1 C6 117.5(3) yes . . .
C2 C1 C18 120.4(3) yes . . .
C6 C1 C18 121.9(4) yes . . .
O4 C2 C1 119.3(3) yes . . .
O4 C2 C3 117.8(4) yes . . .
C1 C2 C3 122.7(4) yes . . .
C2 C3 C4 117.5(4) yes . . .
C2 C3 C19 120.9(4) yes . . .
C4 C3 C19 121.5(3) yes . . .
O1 C4 C3 118.0(3) yes . . .
O1 C4 C5 119.4(3) yes . . .
C3 C4 C5 122.5(4) yes . . .
C4 C5 C6 117.1(3) yes . . .
C4 C5 C8 120.3(3) yes . . .
C6 C5 C8 122.5(4) yes . . .
C1 C6 C5 122.8(4) yes . . .
O1 C7 O2 113.2(3) yes . . .
C5 C8 C9 107.7(3) yes . . .
C5 C8 C22 113.9(3) yes . . .
C9 C8 C22 113.7(4) yes . . .
C8 C9 C10 120.3(4) yes . . .
C8 C9 C12 122.3(3) yes . . .
C10 C9 C12 117.4(4) yes . . .
O2 C10 C9 119.4(4) yes . . .
O2 C10 C11 117.8(3) yes . . .
C9 C10 C11 122.8(4) yes . . .
C10 C11 C10 117.1(4) yes . . 3_555
C10 C11 C20 121.4(3) yes . . .
C10 C11 C20 121.4(3) yes 3_555 . .
C9 C12 C9 122.6(4) yes . . 3_555
C14 C13 C14 117.3(4) yes . . 3_555
C14 C13 C21 121.4(3) yes . . .
C14 C13 C21 121.4(3) yes 3_555 . .
O3 C14 C13 117.8(4) yes . . .
O3 C14 C15 119.7(4) yes . . .
C13 C14 C15 122.5(4) yes . . .
C14 C15 C16 117.2(4) yes . . .
C14 C15 C18 120.7(4) yes . . .
C16 C15 C18 122.1(4) yes . . .
C15 C16 C15 123.2(4) yes . . 3_555
O3 C17 O4 113.6(3) yes . . .
C1 C18 C15 108.9(3) yes . . .
C1 C18 C28 113.9(3) yes . . .
C15 C18 C28 112.4(4) yes . . .
C8 C22 C23 112.7(3) yes . . .
C22 C23 C24 112.5(3) yes . . .
C23 C24 C25 113.5(3) yes . . .
C24 C25 C26 113.2(3) yes . . .
C25 C26 C27 113.8(4) yes . . .
C18 C28 C29 113.4(4) yes . . .
C28 C29 C30 112.7(4) yes . . .
C29 C30 C31 112.0(4) yes . . .
C30 C31 C32 113.8(4) yes . . .
C31 C32 C33 111.3(5) yes . . .
N1 C34 C35 127.8(12) yes . . .
C34 C35 C36 118.5(10) yes . . .
C35 C36 C37 115.7(10) yes . . .
C36 C37 C38 122.5(12) yes . . .
N1 C38 C37 122.7(12) yes . . .
C1 C6 H6 118.621 no . . .
C5 C6 H6 118.622 no . . .
O1 C7 H7A 108.931 no . . .
O1 C7 H7B 108.932 no . . .
O2 C7 H7A 108.923 no . . .
O2 C7 H7B 108.930 no . . .
H7A C7 H7B 107.739 no . . .
C5 C8 H8 107.052 no . . .
C9 C8 H8 107.047 no . . .
C22 C8 H8 107.053 no . . .
C9 C12 H12 118.685 no . . .
C9 C12 H12 118.685 no 3_555 . .
C15 C16 H16 118.387 no . . .
C15 C16 H16 118.387 no 3_555 . .
O3 C17 H17A 108.850 no . . .
O3 C17 H17B 108.847 no . . .
O4 C17 H17A 108.853 no . . .
O4 C17 H17B 108.843 no . . .
H17A C17 H17B 107.706 no . . .
C1 C18 H18 107.100 no . . .
C15 C18 H18 107.092 no . . .
C28 C18 H18 107.090 no . . .
C3 C19 H19A 109.482 no . . .
C3 C19 H19B 109.474 no . . .
C3 C19 H19C 109.473 no . . .
H19A C19 H19B 109.471 no . . .
H19A C19 H19C 109.452 no . . .
H19B C19 H19C 109.475 no . . .
C11 C20 H20A 109.531 no . . .
C11 C20 H20A 109.531 no . . 3_555
C11 C20 H20B 109.508 no . . .
C11 C20 H20B 109.508 no . . 3_555
C11 C20 H20C 109.463 no . . .
C11 C20 H20C 109.463 no . . 3_555
H20A C20 H20A 61.335 no . . 3_555
H20A C20 H20B 109.464 no . . .
H20A C20 H20B 51.153 no . . 3_555
H20A C20 H20C 109.445 no . . .
H20A C20 H20C 140.630 no . . 3_555
H20A C20 H20B 51.153 no 3_555 . .
H20A C20 H20B 109.464 no 3_555 . 3_555
H20A C20 H20C 140.630 no 3_555 . .
H20A C20 H20C 109.445 no 3_555 . 3_555
H20B C20 H20B 140.622 no . . 3_555
H20B C20 H20C 109.415 no . . .
H20B C20 H20C 61.306 no . . 3_555
H20B C20 H20C 61.306 no 3_555 . .
H20B C20 H20C 109.415 no 3_555 . 3_555
H20C C20 H20C 51.125 no . . 3_555
C13 C21 H21A 109.502 no . . .
C13 C21 H21A 109.502 no . . 3_555
C13 C21 H21B 109.539 no . . .
C13 C21 H21B 109.539 no . . 3_555
C13 C21 H21C 109.449 no . . .
C13 C21 H21C 109.449 no . . 3_555
H21A C21 H21A 140.069 no . . 3_555
H21A C21 H21B 109.500 no . . .
H21A C21 H21B 48.043 no . . 3_555
H21A C21 H21C 109.398 no . . .
H21A C21 H21C 64.380 no . . 3_555
H21A C21 H21B 48.043 no 3_555 . .
H21A C21 H21B 109.500 no 3_555 . 3_555
H21A C21 H21C 64.380 no 3_555 . .
H21A C21 H21C 109.398 no 3_555 . 3_555
H21B C21 H21B 64.450 no . . 3_555
H21B C21 H21C 109.440 no . . .
H21B C21 H21C 140.046 no . . 3_555
H21B C21 H21C 140.046 no 3_555 . .
H21B C21 H21C 109.440 no 3_555 . 3_555
H21C C21 H21C 47.996 no . . 3_555
C8 C22 H22A 109.066 no . . .
C8 C22 H22B 109.060 no . . .
C23 C22 H22A 109.061 no . . .
C23 C22 H22B 109.054 no . . .
H22A C22 H22B 107.817 no . . .
C22 C23 H23A 109.097 no . . .
C22 C23 H23B 109.103 no . . .
C24 C23 H23A 109.091 no . . .
C24 C23 H23B 109.092 no . . .
H23A C23 H23B 107.852 no . . .
C23 C24 H24A 108.873 no . . .
C23 C24 H24B 108.869 no . . .
C25 C24 H24A 108.875 no . . .
C25 C24 H24B 108.869 no . . .
H24A C24 H24B 107.714 no . . .
C24 C25 H25A 108.946 no . . .
C24 C25 H25B 108.946 no . . .
C26 C25 H25A 108.944 no . . .
C26 C25 H25B 108.935 no . . .
H25A C25 H25B 107.749 no . . .
C25 C26 H26A 108.803 no . . .
C25 C26 H26B 108.805 no . . .
C27 C26 H26A 108.788 no . . .
C27 C26 H26B 108.798 no . . .
H26A C26 H26B 107.669 no . . .
C26 C27 H27A 109.471 no . . .
C26 C27 H27B 109.474 no . . .
C26 C27 H27C 109.472 no . . .
H27A C27 H27B 109.461 no . . .
H27A C27 H27C 109.471 no . . .
H27B C27 H27C 109.479 no . . .
C18 C28 H28A 108.894 no . . .
C18 C28 H28B 108.895 no . . .
C29 C28 H28A 108.891 no . . .
C29 C28 H28B 108.897 no . . .
H28A C28 H28B 107.709 no . . .
C28 C29 H29A 109.049 no . . .
C28 C29 H29B 109.044 no . . .
C30 C29 H29A 109.058 no . . .
C30 C29 H29B 109.058 no . . .
H29A C29 H29B 107.815 no . . .
C29 C30 H30A 109.218 no . . .
C29 C30 H30B 109.221 no . . .
C31 C30 H30A 109.214 no . . .
C31 C30 H30B 109.209 no . . .
H30A C30 H30B 107.905 no . . .
C30 C31 H31A 108.809 no . . .
C30 C31 H31B 108.806 no . . .
C32 C31 H31A 108.811 no . . .
C32 C31 H31B 108.806 no . . .
H31A C31 H31B 107.690 no . . .
C31 C32 H32A 109.364 no . . .
C31 C32 H32B 109.384 no . . .
C33 C32 H32A 109.376 no . . .
C33 C32 H32B 109.383 no . . .
H32A C32 H32B 108.000 no . . .
C32 C33 H33A 109.485 no . . .
C32 C33 H33B 109.464 no . . .
C32 C33 H33C 109.470 no . . .
H33A C33 H33B 109.471 no . . .
H33A C33 H33C 109.471 no . . .
H33B C33 H33C 109.466 no . . .
N1 C34 H34 116.148 no . . .
C35 C34 H34 116.094 no . . .
C34 C35 H35 120.738 no . . .
C36 C35 H35 120.764 no . . .
C35 C36 H36 122.109 no . . .
C37 C36 H36 122.152 no . . .
C36 C37 H37 118.659 no . . .
C38 C37 H37 118.803 no . . .
N1 C38 H38 118.697 no . . .
C37 C38 H38 118.649 no . . .
C20 H20A H20A 59.333 no . . 3_555
C20 H20A H20B 64.443 no . . 3_555
H20A H20A H20B 120.001 no 3_555 . 3_555
C20 H20B H20A 64.404 no . . 3_555
C20 H20B H20C 59.364 no . . 3_555
H20A H20B H20C 120.002 no 3_555 . 3_555
C20 H20C H20B 59.330 no . . 3_555
C20 H20C H20C 64.437 no . . 3_555
H20B H20C H20C 119.997 no 3_555 . 3_555
C21 H21A H21B 65.941 no . . 3_555
C21 H21A H21C 57.839 no . . 3_555
H21B H21A H21C 119.997 no 3_555 . 3_555
C21 H21B H21A 66.016 no . . 3_555
C21 H21B H21B 57.775 no . . 3_555
H21A H21B H21B 120.000 no 3_555 . 3_555
C21 H21C H21A 57.782 no . . 3_555
C21 H21C H21C 66.002 no . . 3_555
H21A H21C H21C 120.002 no 3_555 . 3_555

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C4 O1 C7 O2 -89.7(4) no . . . .
C7 O1 C4 C3 -101.0(4) no . . . .
C7 O1 C4 C5 84.3(4) no . . . .
C7 O2 C10 C9 -83.2(4) no . . . .
C7 O2 C10 C11 99.8(4) no . . . .
C10 O2 C7 O1 90.3(4) no . . . .
C14 O3 C17 O4 -91.7(4) no . . . .
C17 O3 C14 C13 -101.3(4) no . . . .
C17 O3 C14 C15 80.8(4) no . . . .
C2 O4 C17 O3 92.2(4) no . . . .
C17 O4 C2 C1 -84.0(4) no . . . .
C17 O4 C2 C3 100.6(4) no . . . .
C34 N1 C38 C37 0.0 no . . . .
C38 N1 C34 C35 0.0 no . . . .
C2 C1 C6 C5 3.0(6) no . . . .
C6 C1 C2 O4 -176.1(4) no . . . .
C6 C1 C2 C3 -0.8(6) no . . . .
C2 C1 C18 C15 81.4(5) no . . . .
C2 C1 C18 C28 -152.3(4) no . . . .
C18 C1 C2 O4 9.7(6) no . . . .
C18 C1 C2 C3 -175.1(4) no . . . .
C6 C1 C18 C15 -92.6(4) no . . . .
C6 C1 C18 C28 33.7(6) no . . . .
C18 C1 C6 C5 177.2(4) no . . . .
O4 C2 C3 C4 174.0(3) no . . . .
O4 C2 C3 C19 -4.0(6) no . . . .
C1 C2 C3 C4 -1.3(6) no . . . .
C1 C2 C3 C19 -179.3(4) no . . . .
C2 C3 C4 O1 -173.1(4) no . . . .
C2 C3 C4 C5 1.4(6) no . . . .
C19 C3 C4 O1 4.9(6) no . . . .
C19 C3 C4 C5 179.4(4) no . . . .
O1 C4 C5 C6 175.1(3) no . . . .
O1 C4 C5 C8 -9.3(6) no . . . .
C3 C4 C5 C6 0.6(6) no . . . .
C3 C4 C5 C8 176.3(4) no . . . .
C4 C5 C6 C1 -2.9(6) no . . . .
C4 C5 C8 C9 -82.6(5) no . . . .
C4 C5 C8 C22 150.3(4) no . . . .
C6 C5 C8 C9 92.8(4) no . . . .
C6 C5 C8 C22 -34.3(6) no . . . .
C8 C5 C6 C1 -178.5(4) no . . . .
C5 C8 C9 C10 86.0(4) no . . . .
C5 C8 C9 C12 -91.4(4) no . . . .
C5 C8 C22 C23 -171.5(3) no . . . .
C9 C8 C22 C23 64.6(4) no . . . .
C22 C8 C9 C10 -146.8(3) no . . . .
C22 C8 C9 C12 35.8(4) no . . . .
C8 C9 C10 O2 5.6(5) no . . . .
C8 C9 C10 C11 -177.5(3) no . . . .
C8 C9 C12 C9 178.1(3) no . . . 3_555
C10 C9 C12 C9 0.7(6) no . . . 3_555
C12 C9 C10 O2 -176.9(3) no . . . .
C12 C9 C10 C11 -0.0(5) no . . . .
O2 C10 C11 C10 176.3(3) no . . . 3_555
O2 C10 C11 C20 -1.3(6) no . . . .
C9 C10 C11 C10 -0.6(6) no . . . 3_555
C9 C10 C11 C20 -178.3(3) no . . . .
C14 C13 C14 O3 179.0(4) no . . 3_555 3_555
C14 C13 C14 C15 1.2(6) no . . 3_555 3_555
C14 C13 C14 O3 -179.0(4) no 3_555 . . .
C14 C13 C14 C15 -1.2(6) no 3_555 . . .
C21 C13 C14 O3 0.9(6) no . . . .
C21 C13 C14 C15 178.7(4) no . . . .
C21 C13 C14 O3 -0.9(6) no . . 3_555 3_555
C21 C13 C14 C15 -178.7(4) no . . 3_555 3_555
O3 C14 C15 C16 178.5(3) no . . . .
O3 C14 C15 C18 -3.4(5) no . . . .
C13 C14 C15 C16 0.7(5) no . . . .
C13 C14 C15 C18 178.8(4) no . . . .
C14 C15 C16 C15 -0.1(6) no . . . 3_555
C14 C15 C18 C1 -86.7(4) no . . . .
C14 C15 C18 C28 146.1(3) no . . . .
C16 C15 C18 C1 91.3(4) no . . . .
C16 C15 C18 C28 -35.9(5) no . . . .
C18 C15 C16 C15 -178.2(4) no . . . 3_555
C1 C18 C28 C29 69.1(4) no . . . .
C15 C18 C28 C29 -166.5(3) no . . . .
C8 C22 C23 C24 176.3(4) no . . . .
C22 C23 C24 C25 -179.5(4) no . . . .
C23 C24 C25 C26 168.6(4) no . . . .
C24 C25 C26 C27 -72.1(5) no . . . .
C18 C28 C29 C30 -177.1(3) no . . . .
C28 C29 C30 C31 78.9(4) no . . . .
C29 C30 C31 C32 -175.5(4) no . . . .
C30 C31 C32 C33 -176.1(4) no . . . .
N1 C34 C35 C36 0.0 no . . . .
C34 C35 C36 C37 0.0 no . . . .
C35 C36 C37 C38 0.0 no . . . .
C36 C37 C38 N1 0.0 no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C8 2.863(5) no . .
O1 C9 3.408(5) no . .
O1 C10 3.188(5) no . .
O1 C19 2.842(5) no . .
O2 C4 3.192(5) no . .
O2 C5 3.424(4) no . .
O2 C8 2.853(4) no . .
O2 C20 2.840(4) no . .
O3 C1 3.452(4) no . .
O3 C2 3.215(5) no . .
O3 C18 2.871(4) no . .
O3 C21 2.835(5) no . .
O4 C14 3.190(6) no . .
O4 C15 3.396(5) no . .
O4 C18 2.860(5) no . .
O4 C19 2.827(5) no . .
N1 C36 2.767(13) no . .
C1 C4 2.791(5) no . .
C1 C14 3.283(6) no . .
C1 C16 3.331(5) no . .
C1 C17 3.202(5) no . .
C1 C29 3.191(5) no . .
C2 C5 2.792(5) no . .
C2 C14 3.487(6) no . .
C2 C15 3.223(6) no . .
C3 C6 2.788(5) no . .
C3 C7 3.324(5) no . .
C3 C17 3.322(6) no . .
C4 C9 3.220(6) no . .
C4 C10 3.458(6) no . .
C5 C7 3.212(5) no . .
C5 C10 3.247(5) no . .
C5 C12 3.323(5) no . .
C6 C9 3.338(5) no . .
C6 C15 3.347(5) no . .
C6 C22 3.001(5) no . .
C6 C28 2.998(5) no . .
C6 C29 3.527(5) no . .
C7 C8 3.290(5) no . .
C7 C9 3.194(6) no . .
C7 C11 3.315(5) no . .
C7 C19 3.569(6) no . .
C7 C20 3.578(6) no . .
C9 C10 2.791(6) no . 3_555
C9 C23 3.126(5) no . .
C11 C12 2.793(7) no . .
C12 C22 3.003(5) no . .
C12 C22 3.003(5) no . 3_555
C12 C23 3.465(6) no . .
C12 C23 3.465(6) no . 3_555
C13 C15 2.456(6) no . 3_555
C13 C16 2.791(7) no . .
C13 C17 3.309(5) no . .
C13 C17 3.309(5) no . 3_555
C14 C15 2.794(6) no . 3_555
C15 C17 3.166(6) no . .
C16 C18 2.541(5) no . 3_555
C16 C28 2.962(5) no . .
C16 C28 2.962(5) no . 3_555
C17 C18 3.276(5) no . .
C17 C19 3.555(6) no . .
C17 C21 3.588(6) no . .
C24 C27 3.201(7) no . .
C28 C31 3.230(6) no . .
C34 C37 2.577(17) no . .
C35 C38 2.655(17) no . .
O1 O4 3.289(4) no . 4_554
O1 C17 3.469(6) no . 4_554
O4 O1 3.289(4) no . 4_555
O4 C7 3.378(6) no . 4_555
O4 C27 3.520(6) no . 5_556
N1 C13 3.543(11) no . .
C7 O4 3.378(6) no . 4_554
C7 C27 3.591(6) no . 8_555
C11 C21 3.467(7) no . 1_554
C11 C36 3.591(11) no . .
C13 N1 3.543(11) no . .
C17 O1 3.469(6) no . 4_555
C21 C11 3.467(7) no . 1_556
C27 O4 3.520(6) no . 5_556
C27 C7 3.591(6) no . 8_455
C36 C11 3.591(11) no . .
O1 H8 2.4496 no . .
O1 H19A 2.5166 no . .
O1 H19B 3.1322 no . .
O2 H8 2.4286 no . .
O2 H20A 2.7856 no . .
O2 H20A 3.5414 no . 3_555
O2 H20B 2.3704 no . 3_555
O2 H20C 2.8055 no . .
O2 H20C 3.4524 no . 3_555
O3 H18 2.4544 no . .
O3 H21A 2.3616 no . .
O3 H21B 3.5300 no . .
O3 H21B 2.7310 no . 3_555
O3 H21C 3.4547 no . .
O3 H21C 2.8487 no . 3_555
O4 H18 2.4628 no . .
O4 H19B 3.1066 no . .
O4 H19C 2.5009 no . .
N1 H35 3.2000 no . .
N1 H37 3.1770 no . .
C1 H16 3.3916 no . .
C1 H17A 3.2689 no . .
C1 H28A 3.4046 no . .
C1 H28B 2.7231 no . .
C1 H29A 3.5516 no . .
C1 H29B 2.8432 no . .
C2 H6 3.2366 no . .
C2 H17A 2.4723 no . .
C2 H17B 3.1731 no . .
C2 H18 2.6150 no . .
C2 H19A 3.2797 no . .
C2 H19B 2.9576 no . .
C2 H19C 2.6319 no . .
C3 H7B 3.1277 no . .
C3 H17A 3.1235 no . .
C4 H6 3.2459 no . .
C4 H7A 3.1794 no . .
C4 H7B 2.4818 no . .
C4 H8 2.6037 no . .
C4 H19A 2.6380 no . .
C4 H19B 2.9720 no . .
C4 H19C 3.2809 no . .
C5 H7B 3.3066 no . .
C5 H12 3.3949 no . .
C5 H22A 2.6978 no . .
C5 H22B 2.8171 no . .
C6 H8 3.2982 no . .
C6 H12 3.4864 no . .
C6 H16 3.4774 no . .
C6 H18 3.2962 no . .
C6 H22A 2.9992 no . .
C6 H22B 2.8395 no . .
C6 H28B 2.6775 no . .
C6 H29B 3.0139 no . .
C7 H8 2.9037 no . .
C7 H19A 2.9236 no . .
C7 H20A 3.1241 no . .
C7 H20B 2.9692 no . 3_555
C8 H6 2.7068 no . .
C8 H12 2.7055 no . .
C8 H23A 2.7145 no . .
C8 H23B 2.7675 no . .
C9 H6 3.4173 no . .
C9 H7B 3.2744 no . .
C9 H22A 3.3971 no . .
C9 H22B 2.7391 no . .
C9 H23A 3.3897 no . .
C9 H23B 2.8133 no . .
C10 H7A 3.1804 no . .
C10 H7B 2.4782 no . .
C10 H8 2.5892 no . .
C10 H12 3.2406 no . .
C10 H20A 2.7814 no . .
C10 H20A 3.1815 no . 3_555
C10 H20B 3.3307 no . .
C10 H20B 2.5862 no . 3_555
C10 H20C 2.7990 no . .
C10 H20C 3.1391 no . 3_555
C11 H7B 3.1081 no . .
C11 H7B 3.1081 no . 3_555
C12 H6 3.5001 no . .
C12 H6 3.5001 no . 3_555
C12 H8 3.3027 no . .
C12 H8 3.3027 no . 3_555
C12 H22B 2.7201 no . .
C12 H22B 2.7201 no . 3_555
C12 H23B 2.9213 no . .
C12 H23B 2.9213 no . 3_555
C13 H17A 3.0993 no . .
C13 H17A 3.0993 no . 3_555
C14 H16 3.2420 no . .
C14 H17A 2.4447 no . .
C14 H17B 3.1606 no . .
C14 H18 2.5924 no . .
C14 H21A 2.5780 no . .
C14 H21A 3.3234 no . 3_555
C14 H21B 3.1769 no . .
C14 H21B 2.7565 no . 3_555
C14 H21C 3.1301 no . .
C14 H21C 2.8094 no . 3_555
C15 H6 3.4228 no . .
C15 H17A 3.2119 no . .
C15 H28A 2.6374 no . .
C15 H28B 2.8286 no . .
C16 H6 3.5051 no . .
C16 H6 3.5051 no . 3_555
C16 H18 3.2847 no . .
C16 H18 3.2847 no . 3_555
C16 H28A 2.9005 no . .
C16 H28A 2.9005 no . 3_555
C16 H28B 2.8442 no . .
C16 H28B 2.8442 no . 3_555
C17 H18 2.9150 no . .
C17 H19C 2.9062 no . .
C17 H21A 3.0434 no . .
C17 H21C 3.2025 no . 3_555
C18 H6 2.6983 no . .
C18 H16 2.6825 no . .
C18 H17A 3.5672 no . .
C18 H29A 2.7692 no . .
C18 H29B 2.7271 no . .
C19 H7B 3.3507 no . .
C19 H17A 3.3584 no . .
C20 H7B 3.3697 no . .
C20 H7B 3.3697 no . 3_555
C21 H17A 3.4008 no . .
C21 H17A 3.4008 no . 3_555
C22 H6 2.6916 no . .
C22 H12 2.6984 no . .
C22 H24A 2.7178 no . .
C22 H24B 2.7245 no . .
C23 H8 2.6762 no . .
C23 H12 3.2658 no . .
C23 H25A 2.6610 no . .
C23 H25B 2.8226 no . .
C24 H22A 2.7015 no . .
C24 H22B 2.7544 no . .
C24 H26A 2.6796 no . .
C24 H26B 3.3842 no . .
C24 H27B 2.9328 no . .
C24 H27C 3.5013 no . .
C25 H23A 2.7368 no . .
C25 H23B 2.7433 no . .
C25 H25B 3.5863 no . 3_555
C25 H27A 3.3858 no . .
C25 H27B 2.7886 no . .
C25 H27C 2.7163 no . .
C26 H24A 2.6635 no . .
C26 H24B 2.8267 no . .
C27 H24A 2.8220 no . .
C27 H25A 2.6817 no . .
C27 H25B 3.3758 no . .
C28 H6 2.6719 no . .
C28 H16 2.6465 no . .
C28 H30A 3.3602 no . .
C28 H30B 2.6235 no . .
C28 H31A 2.8927 no . .
C29 H6 3.2898 no . .
C29 H18 2.6622 no . .
C29 H31A 2.6772 no . .
C29 H31B 2.7433 no . .
C30 H28A 2.7449 no . .
C30 H28B 2.7026 no . .
C30 H32A 2.7559 no . .
C30 H32B 2.6997 no . .
C31 H28B 2.9061 no . .
C31 H29A 3.3519 no . .
C31 H29B 2.6083 no . .
C31 H33A 2.7045 no . .
C31 H33B 3.3451 no . .
C31 H33C 2.7044 no . .
C32 H30A 2.7613 no . .
C32 H30B 2.6978 no . .
C33 H31A 2.7091 no . .
C33 H31B 2.6504 no . .
C34 H36 3.1522 no . .
C34 H37 3.5254 no . .
C34 H38 3.1114 no . .
C35 H37 3.1733 no . .
C36 H34 3.1373 no . .
C36 H38 3.1775 no . .
C37 H34 3.5257 no . .
C37 H35 3.1740 no . .
C38 H34 3.0880 no . .
C38 H36 3.2015 no . .
H6 H8 3.5744 no . .
H6 H12 3.0399 no . .
H6 H16 3.0329 no . .
H6 H18 3.5626 no . .
H6 H22A 2.7409 no . .
H6 H22B 2.2565 no . .
H6 H28A 3.5377 no . .
H6 H28B 2.0765 no . .
H6 H29B 2.9115 no . .
H6 H31A 3.0727 no . .
H7A H19A 2.9835 no . .
H7A H20A 3.2108 no . .
H7A H20B 2.9866 no . 3_555
H7B H8 3.4867 no . .
H7B H19A 2.6956 no . .
H7B H20A 2.7894 no . .
H7B H20A 3.5623 no . 3_555
H7B H20B 2.9120 no . 3_555
H8 H12 3.5788 no . .
H8 H22A 2.3983 no . .
H8 H22B 2.8648 no . .
H8 H23A 2.4561 no . .
H8 H23B 2.9789 no . .
H12 H22A 3.5841 no . .
H12 H22A 3.5841 no . 3_555
H12 H22B 2.1349 no . .
H12 H22B 2.1349 no . 3_555
H12 H23B 2.8239 no . .
H12 H23B 2.8239 no . 3_555
H16 H18 3.5556 no . .
H16 H18 3.5556 no . 3_555
H16 H28A 2.6393 no . .
H16 H28A 2.6393 no . 3_555
H16 H28B 2.2522 no . .
H16 H28B 2.2522 no . 3_555
H17A H18 3.4698 no . .
H17A H19C 2.7080 no . .
H17A H21A 3.0483 no . .
H17A H21C 3.4786 no . .
H17A H21C 2.8751 no . 3_555
H17B H19C 2.9307 no . .
H17B H21A 3.0477 no . .
H17B H21C 3.2738 no . 3_555
H18 H28A 2.4311 no . .
H18 H28B 2.8676 no . .
H18 H29A 2.4981 no . .
H18 H29B 2.8698 no . .
H22A H23A 2.4078 no . .
H22A H23B 2.8728 no . .
H22A H24A 2.5041 no . .
H22A H24B 2.9621 no . .
H22A H31A 3.5222 no . .
H22A H31B 3.3254 no . .
H22B H23A 2.8729 no . .
H22B H23B 2.3660 no . .
H22B H24A 3.0330 no . .
H22B H24B 2.5681 no . .
H22B H31A 3.3295 no . .
H23A H24A 2.3779 no . .
H23A H24B 2.8636 no . .
H23A H25A 2.4774 no . .
H23A H25B 3.1356 no . .
H23B H23B 2.9392 no . 3_555
H23B H24A 2.8635 no . .
H23B H24B 2.3724 no . .
H23B H25A 2.8960 no . .
H23B H25B 2.6573 no . .
H24A H25A 2.4458 no . .
H24A H25B 2.8599 no . .
H24A H26A 2.7824 no . .
H24A H27B 2.2932 no . .
H24A H27C 3.1505 no . .
H24A H33A 3.4010 no . .
H24A H33C 3.1317 no . .
H24B H24B 3.5018 no . 3_555
H24B H25A 2.8599 no . .
H24B H25B 2.3158 no . .
H24B H26A 2.5977 no . .
H24B H27B 3.3756 no . .
H24B H33A 2.9651 no . .
H24B H33C 3.4752 no . .
H25A H26A 2.8697 no . .
H25A H26B 2.4431 no . .
H25A H27A 3.5685 no . .
H25A H27B 2.9888 no . .
H25A H27C 2.4743 no . .
H25B H25B 2.6300 no . 3_555
H25B H26A 2.4415 no . .
H25B H26B 2.2938 no . .
H25B H27C 3.5539 no . .
H26A H27A 2.3677 no . .
H26A H27B 2.3277 no . .
H26A H27C 2.8469 no . .
H26B H27A 2.3120 no . .
H26B H27B 2.8455 no . .
H26B H27C 2.3849 no . .
H27B H33C 3.3362 no . .
H28A H29A 2.3569 no . .
H28A H29B 2.8618 no . .
H28A H30A 3.5313 no . .
H28A H30B 2.4664 no . .
H28A H31A 3.3384 no . .
H28B H29A 2.8618 no . .
H28B H29B 2.3903 no . .
H28B H30B 2.7868 no . .
H28B H31A 2.2994 no . .
H28B H31B 3.3585 no . .
H29A H30A 2.2690 no . .
H29A H30B 2.4861 no . .
H29A H31B 3.5255 no . .
H29B H30A 2.4842 no . .
H29B H30B 2.8619 no . .
H29B H31A 2.7503 no . .
H29B H31B 2.4605 no . .
H30A H31A 2.8624 no . .
H30A H31B 2.3496 no . .
H30A H32A 3.1051 no . .
H30A H32B 2.5612 no . .
H30B H31A 2.4012 no . .
H30B H31B 2.8628 no . .
H30B H32A 2.5533 no . .
H30B H32B 2.9202 no . .
H31A H32A 2.3343 no . .
H31A H32B 2.8481 no . .
H31A H33A 2.5359 no . .
H31A H33B 3.5910 no . .
H31A H33C 3.0149 no . .
H31B H32A 2.8477 no . .
H31B H32B 2.3798 no . .
H31B H33A 2.9264 no . .
H31B H33B 3.5479 no . .
H31B H33C 2.4736 no . .
H32A H33A 2.3856 no . .
H32A H33B 2.3752 no . .
H32A H33C 2.8732 no . .
H32B H33A 2.8730 no . .
H32B H33B 2.3750 no . .
H32B H33C 2.3857 no . .
H34 H35 2.1631 no . .
H35 H36 2.3912 no . .
H36 H37 2.2812 no . .
H37 H38 2.2574 no . .
O1 H17B 2.7632 no . 4_554
O1 H19B 3.4620 no . 4_554
O1 H19C 3.0644 no . 4_554
O1 H27A 3.4656 no . 8_555
O1 H32B 2.6713 no . 5_556
O2 H19B 2.8233 no . 4_554
O2 H19C 3.5914 no . 4_554
O2 H21A 3.3899 no . 1_554
O2 H21B 3.4479 no . 3_554
O2 H33B 2.7682 no . 8_555
O3 H23A 3.1655 no . 1_556
O3 H23B 3.5012 no . 1_556
O3 H25A 3.2258 no . 1_556
O4 H7A 2.6731 no . 4_555
O4 H27A 3.1675 no . 5_556
O4 H27B 2.9727 no . 5_556
O4 H33C 3.5339 no . 5_556
N1 H17A 2.8899 no . .
N1 H17A 2.8899 no . 3_555
N1 H21C 3.0020 no . .
N1 H21C 3.0020 no . 3_555
N1 H32A 3.2648 no . 6_556
N1 H32A 3.2648 no . 8_556
C1 H33C 3.5288 no . 5_556
C2 H33C 3.1681 no . 5_556
C3 H32B 3.2571 no . 5_556
C3 H33B 3.4650 no . 5_556
C3 H33C 3.2260 no . 5_556
C4 H32B 2.7595 no . 5_556
C4 H33C 3.5858 no . 5_556
C5 H32B 3.2054 no . 5_556
C7 H17B 3.5818 no . 4_554
C7 H19B 3.3392 no . 4_554
C7 H19C 3.5469 no . 4_554
C7 H26A 3.1350 no . 8_555
C7 H27A 2.9735 no . 8_555
C7 H33B 3.5509 no . 8_555
C8 H30A 3.2201 no . 5_556
C9 H21A 3.5589 no . 1_554
C9 H21B 3.4714 no . 1_554
C9 H21B 3.0806 no . 3_554
C9 H35 3.1297 no . .
C10 H21A 3.1307 no . 1_554
C10 H21B 3.2879 no . 1_554
C10 H21B 2.8839 no . 3_554
C10 H35 3.0412 no . .
C10 H36 3.5142 no . .
C11 H21A 3.2672 no . 1_554
C11 H21A 3.2672 no . 3_554
C11 H21B 3.0221 no . 1_554
C11 H21B 3.0221 no . 3_554
C11 H21C 3.5628 no . 1_554
C11 H21C 3.5628 no . 3_554
C11 H35 3.0151 no . .
C11 H36 2.9500 no . .
C12 H21B 3.3519 no . 1_554
C12 H21B 3.3519 no . 3_554
C12 H35 3.1406 no . .
C13 H34 3.0191 no . .
C14 H25A 3.3724 no . 1_556
C14 H25B 3.4844 no . 1_556
C14 H34 3.0316 no . .
C15 H25A 3.3077 no . 1_556
C15 H25B 3.3816 no . 1_556
C15 H34 3.1277 no . .
C16 H34 3.1453 no . .
C17 H7A 3.5269 no . 4_555
C17 H32A 3.3996 no . 8_556
C17 H32B 3.4433 no . 8_556
C18 H25A 3.1811 no . 1_556
C18 H27B 3.4802 no . 5_556
C19 H8 3.5602 no . 4_555
C19 H17B 3.3229 no . 4_554
C19 H27A 3.4132 no . 8_555
C19 H33B 3.3727 no . 5_556
C20 H26A 3.3953 no . 6_555
C20 H26A 3.3953 no . 8_555
C20 H33A 3.3181 no . 6_555
C20 H33A 3.3181 no . 8_555
C20 H33B 3.4442 no . 6_555
C20 H33B 3.4442 no . 8_555
C20 H36 2.7892 no . .
C21 H20C 3.4748 no . 1_556
C21 H20C 3.4748 no . 3_556
C21 H23B 3.5821 no . 1_556
C21 H23B 3.5821 no . 3_556
C22 H30A 3.0287 no . 5_556
C23 H21B 3.5414 no . 3_554
C23 H30A 3.3731 no . 5_556
C24 H29A 3.3403 no . 5_556
C25 H18 3.4541 no . 1_554
C25 H28A 3.1436 no . 1_554
C26 H7A 3.1591 no . 8_455
C26 H7B 3.4049 no . 8_455
C26 H20A 3.4094 no . 8_455
C26 H28A 3.0254 no . 1_554
C26 H29A 3.5786 no . 1_554
C26 H36 3.5454 no . 6_455
C26 H37 3.5237 no . 6_455
C27 H7A 2.7909 no . 8_455
C27 H7B 3.5264 no . 8_455
C27 H18 3.2497 no . 5_556
C27 H19A 3.4129 no . 8_455
C27 H25A 3.5776 no . 5_555
C27 H27C 3.4097 no . 5_555
C27 H29A 3.2506 no . 1_554
C27 H29A 3.5100 no . 5_556
C28 H25A 3.3815 no . 1_556
C28 H26B 3.1605 no . 1_556
C29 H22A 3.2403 no . 5_556
C29 H24A 3.1501 no . 5_556
C29 H26B 3.4571 no . 1_556
C29 H27B 3.5571 no . 5_556
C29 H27C 3.3224 no . 1_556
C30 H19C 3.5769 no . 8_456
C30 H22A 3.0651 no . 5_556
C30 H26B 3.5874 no . 1_556
C31 H22A 3.4766 no . 5_556
C32 H17A 3.5974 no . 8_456
C32 H17B 3.1756 no . 8_456
C33 H19B 3.2831 no . 5_556
C33 H20B 3.0607 no . 6_455
C33 H20C 3.0171 no . 8_455
C34 H17A 3.0414 no . .
C34 H17A 3.0414 no . 3_555
C35 H7B 3.1321 no . .
C35 H7B 3.1321 no . 3_555
C36 H7B 2.9814 no . .
C36 H7B 2.9814 no . 3_555
C36 H20A 3.1013 no . .
C36 H20A 3.1013 no . 3_555
C36 H26A 3.5356 no . 6_555
C36 H26A 3.5356 no . 8_555
C36 H26B 3.4035 no . 6_555
C36 H26B 3.4035 no . 8_555
C37 H26B 3.1651 no . 6_555
C37 H26B 3.1651 no . 8_555
C37 H30B 3.5257 no . 6_556
C37 H30B 3.5257 no . 8_556
C38 H30B 3.4459 no . 6_556
C38 H30B 3.4459 no . 8_556
C38 H32A 3.1932 no . 6_556
C38 H32A 3.1932 no . 8_556
H7A O4 2.6731 no . 4_554
H7A C17 3.5269 no . 4_554
H7A C26 3.1591 no . 8_555
H7A C27 2.7909 no . 8_555
H7A H17B 3.2733 no . 4_554
H7A H19B 3.2396 no . 4_554
H7A H19C 3.4464 no . 4_554
H7A H26A 2.6255 no . 8_555
H7A H26B 3.5836 no . 8_555
H7A H27A 2.2899 no . 8_555
H7A H27B 2.6964 no . 8_555
H7A H33B 3.2154 no . 8_555
H7A H33C 3.3468 no . 8_555
H7B C26 3.4049 no . 8_555
H7B C27 3.5264 no . 8_555
H7B C35 3.1321 no . .
H7B C36 2.9814 no . .
H7B H26A 2.8026 no . 8_555
H7B H26B 3.4267 no . 8_555
H7B H27A 2.9123 no . 8_555
H7B H35 3.0033 no . .
H7B H36 2.7409 no . .
H8 C19 3.5602 no . 4_554
H8 H19B 3.1237 no . 4_554
H8 H19C 3.2156 no . 4_554
H8 H30A 2.6847 no . 5_556
H8 H32B 3.2777 no . 5_556
H17A N1 2.8899 no . .
H17A C32 3.5973 no . 8_556
H17A C34 3.0414 no . .
H17A H32A 2.9297 no . 8_556
H17A H32B 3.3722 no . 8_556
H17A H34 2.8858 no . .
H17B O1 2.7632 no . 4_555
H17B C7 3.5818 no . 4_555
H17B C19 3.3229 no . 4_555
H17B C32 3.1756 no . 8_556
H17B H7A 3.2733 no . 4_555
H17B H19A 3.0574 no . 4_555
H17B H19B 2.8278 no . 4_555
H17B H27A 3.4604 no . 5_556
H17B H32A 2.9242 no . 8_556
H17B H32B 2.6753 no . 8_556
H17B H33B 3.1266 no . 8_556
H18 C25 3.4541 no . 1_556
H18 C27 3.2497 no . 5_556
H18 H25A 2.5812 no . 1_556
H18 H25B 3.5702 no . 1_556
H18 H27A 3.4504 no . 5_556
H18 H27B 2.5941 no . 5_556
H18 H27C 3.2348 no . 5_556
H19A C27 3.4129 no . 8_555
H19A H17B 3.0574 no . 4_554
H19A H27A 2.4537 no . 8_555
H19A H30A 3.4037 no . 8_556
H19A H30B 3.3366 no . 8_556
H19B O1 3.4620 no . 4_555
H19B O2 2.8233 no . 4_555
H19B C7 3.3392 no . 4_555
H19B C33 3.2831 no . 5_556
H19B H7A 3.2396 no . 4_555
H19B H8 3.1237 no . 4_555
H19B H17B 2.8278 no . 4_554
H19B H32B 3.3923 no . 5_556
H19B H33B 2.5578 no . 5_556
H19B H33C 3.2846 no . 5_556
H19C O1 3.0644 no . 4_555
H19C O2 3.5914 no . 4_555
H19C C7 3.5469 no . 4_555
H19C C30 3.5769 no . 8_556
H19C H7A 3.4464 no . 4_555
H19C H8 3.2156 no . 4_555
H19C H30A 3.0953 no . 8_556
H19C H30B 3.1944 no . 8_556
H19C H32A 3.3763 no . 8_556
H19C H32B 3.0211 no . 8_556
H20A C26 3.4094 no . 8_555
H20A C36 3.1013 no . .
H20A H24B 3.5591 no . 8_555
H20A H26A 3.2147 no . 6_555
H20A H26A 2.4492 no . 8_555
H20A H33A 3.3053 no . 8_555
H20A H33B 3.5257 no . 8_555
H20A H36 2.1822 no . .
H20B C33 3.0607 no . 6_555
H20B H24B 3.5267 no . 6_555
H20B H26A 2.7095 no . 6_555
H20B H33A 2.6110 no . 6_555
H20B H33B 2.7071 no . 6_555
H20B H33C 3.4541 no . 6_555
H20B H36 2.9658 no . .
H20C C21 3.4748 no . 1_554
H20C C33 3.0171 no . 8_555
H20C H21A 3.1944 no . 1_554
H20C H21A 3.4297 no . 3_554
H20C H21B 3.5594 no . 1_554
H20C H21B 3.4330 no . 3_554
H20C H21C 3.1133 no . 1_554
H20C H21C 3.0029 no . 3_554
H20C H33A 3.1553 no . 6_555
H20C H33A 2.5085 no . 8_555
H20C H33B 3.4456 no . 6_555
H20C H33B 2.6506 no . 8_555
H21A O2 3.3899 no . 1_556
H21A C9 3.5589 no . 1_556
H21A C10 3.1307 no . 1_556
H21A C11 3.2672 no . 1_556
H21A H20C 3.1944 no . 1_556
H21A H20C 3.4297 no . 3_556
H21A H23B 3.3076 no . 1_556
H21A H33B 3.3471 no . 8_556
H21B O2 3.4479 no . 3_556
H21B C9 3.4714 no . 1_556
H21B C9 3.0806 no . 3_556
H21B C10 3.2879 no . 1_556
H21B C10 2.8839 no . 3_556
H21B C11 3.0221 no . 1_556
H21B C12 3.3519 no . 1_556
H21B C23 3.5414 no . 3_556
H21B H20C 3.5594 no . 1_556
H21B H20C 3.4330 no . 3_556
H21B H23A 3.4574 no . 3_556
H21B H23B 3.2736 no . 1_556
H21B H23B 2.7651 no . 3_556
H21C N1 3.0020 no . .
H21C C11 3.5628 no . 1_556
H21C H20C 3.1133 no . 1_556
H21C H20C 3.0029 no . 3_556
H21C H32A 3.4296 no . 6_556
H21C H33B 3.3760 no . 6_556
H22A C29 3.2403 no . 5_556
H22A C30 3.0651 no . 5_556
H22A C31 3.4766 no . 5_556
H22A H29A 3.2102 no . 5_556
H22A H29B 2.8869 no . 5_556
H22A H30A 2.4098 no . 5_556
H22A H31B 2.9515 no . 5_556
H23A O3 3.1655 no . 1_554
H23A H21B 3.4574 no . 3_554
H23A H27C 3.3561 no . 5_555
H23A H29A 3.2265 no . 5_556
H23A H30A 2.8736 no . 5_556
H23B O3 3.5012 no . 1_554
H23B C21 3.5821 no . 1_554
H23B H21A 3.3076 no . 1_554
H23B H21B 3.2736 no . 1_554
H23B H21B 2.7651 no . 3_554
H24A C29 3.1501 no . 5_556
H24A H27C 3.5909 no . 5_555
H24A H29A 2.5176 no . 5_556
H24A H29B 2.9187 no . 5_556
H24A H30A 3.5336 no . 5_556
H24B H20A 3.5591 no . 8_455
H24B H20B 3.5267 no . 6_455
H25A O3 3.2258 no . 1_554
H25A C14 3.3724 no . 1_554
H25A C15 3.3077 no . 1_554
H25A C18 3.1811 no . 1_554
H25A C27 3.5776 no . 5_555
H25A C28 3.3815 no . 1_554
H25A H18 2.5812 no . 1_554
H25A H27B 3.5583 no . 5_555
H25A H27C 2.8663 no . 5_555
H25A H28A 2.8631 no . 1_554
H25A H29A 3.3192 no . 1_554
H25B C14 3.4844 no . 1_554
H25B C15 3.3816 no . 1_554
H25B H18 3.5702 no . 1_554
H25B H28A 3.0065 no . 1_554
H26A C7 3.1350 no . 8_455
H26A C20 3.3953 no . 6_455
H26A C36 3.5356 no . 6_455
H26A H7A 2.6255 no . 8_455
H26A H7B 2.8026 no . 8_455
H26A H20A 3.2147 no . 6_455
H26A H20A 2.4492 no . 8_455
H26A H20B 2.7095 no . 6_455
H26A H36 2.9488 no . 6_455
H26A H37 3.5399 no . 6_455
H26B C28 3.1605 no . 1_554
H26B C29 3.4571 no . 1_554
H26B C30 3.5874 no . 1_554
H26B C36 3.4035 no . 6_455
H26B C37 3.1651 no . 6_455
H26B H7A 3.5836 no . 8_455
H26B H7B 3.4267 no . 8_455
H26B H28A 2.2772 no . 1_554
H26B H29A 3.1879 no . 1_554
H26B H30B 2.9056 no . 1_554
H26B H36 3.1967 no . 6_455
H26B H37 2.7055 no . 6_455
H27A O1 3.4656 no . 8_455
H27A O4 3.1675 no . 5_556
H27A C7 2.9735 no . 8_455
H27A C19 3.4132 no . 8_455
H27A H7A 2.2899 no . 8_455
H27A H7B 2.9123 no . 8_455
H27A H17B 3.4604 no . 5_556
H27A H18 3.4504 no . 5_556
H27A H19A 2.4537 no . 8_455
H27A H29A 3.4686 no . 1_554
H27A H30B 3.4951 no . 1_554
H27B O4 2.9727 no . 5_556
H27B C18 3.4802 no . 5_556
H27B C29 3.5571 no . 5_556
H27B H7A 2.6964 no . 8_455
H27B H18 2.5941 no . 5_556
H27B H25A 3.5583 no . 5_555
H27B H27C 3.4102 no . 5_555
H27B H29A 2.8318 no . 5_556
H27B H29B 3.5109 no . 5_556
H27C C27 3.4097 no . 5_555
H27C C29 3.3224 no . 1_554
H27C H18 3.2348 no . 5_556
H27C H23A 3.3561 no . 5_555
H27C H24A 3.5909 no . 5_555
H27C H25A 2.8663 no . 5_555
H27C H27B 3.4102 no . 5_555
H27C H27C 2.6331 no . 5_555
H27C H28A 3.4283 no . 1_554
H27C H29A 2.4705 no . 1_554
H27C H29A 3.3363 no . 5_556
H28A C25 3.1436 no . 1_556
H28A C26 3.0254 no . 1_556
H28A H25A 2.8631 no . 1_556
H28A H25B 3.0065 no . 1_556
H28A H26B 2.2772 no . 1_556
H28A H27C 3.4283 no . 1_556
H28A H37 2.9990 no . 6_456
H29A C24 3.3403 no . 5_556
H29A C26 3.5786 no . 1_556
H29A C27 3.2506 no . 1_556
H29A C27 3.5100 no . 5_556
H29A H22A 3.2102 no . 5_556
H29A H23A 3.2265 no . 5_556
H29A H24A 2.5176 no . 5_556
H29A H25A 3.3192 no . 1_556
H29A H26B 3.1879 no . 1_556
H29A H27A 3.4686 no . 1_556
H29A H27B 2.8318 no . 5_556
H29A H27C 2.4705 no . 1_556
H29A H27C 3.3363 no . 5_556
H29B H22A 2.8869 no . 5_556
H29B H24A 2.9187 no . 5_556
H29B H27B 3.5109 no . 5_556
H29B H31B 3.0901 no . 5_556
H29B H33C 3.3821 no . 5_556
H30A C8 3.2201 no . 5_556
H30A C22 3.0287 no . 5_556
H30A C23 3.3731 no . 5_556
H30A H8 2.6847 no . 5_556
H30A H19A 3.4037 no . 8_456
H30A H19C 3.0953 no . 8_456
H30A H22A 2.4098 no . 5_556
H30A H23A 2.8736 no . 5_556
H30A H24A 3.5336 no . 5_556
H30B C37 3.5257 no . 6_456
H30B C38 3.4459 no . 6_456
H30B H19A 3.3366 no . 8_456
H30B H19C 3.1944 no . 8_456
H30B H26B 2.9056 no . 1_556
H30B H27A 3.4951 no . 1_556
H30B H37 3.4411 no . 6_456
H30B H38 3.3017 no . 6_456
H31A H38 3.4249 no . 6_456
H31B H22A 2.9515 no . 5_556
H31B H29B 3.0901 no . 5_556
H31B H31B 3.4159 no . 5_556
H32A N1 3.2648 no . 6_456
H32A C17 3.3996 no . 8_456
H32A C38 3.1932 no . 6_456
H32A H17A 2.9297 no . 8_456
H32A H17B 2.9242 no . 8_456
H32A H19C 3.3763 no . 8_456
H32A H21C 3.4296 no . 6_456
H32A H38 2.8824 no . 6_456
H32B O1 2.6713 no . 5_556
H32B C3 3.2571 no . 5_556
H32B C4 2.7595 no . 5_556
H32B C5 3.2054 no . 5_556
H32B C17 3.4433 no . 8_456
H32B H8 3.2777 no . 5_556
H32B H17A 3.3722 no . 8_456
H32B H17B 2.6753 no . 8_456
H32B H19B 3.3923 no . 5_556
H32B H19C 3.0211 no . 8_456
H33A C20 3.3181 no . 6_455
H33A H20A 3.3053 no . 8_455
H33A H20B 2.6110 no . 6_455
H33A H20C 3.1553 no . 6_455
H33A H20C 2.5085 no . 8_455
H33B O2 2.7682 no . 8_455
H33B C3 3.4650 no . 5_556
H33B C7 3.5509 no . 8_455
H33B C19 3.3727 no . 5_556
H33B C20 3.4442 no . 6_455
H33B H7A 3.2154 no . 8_455
H33B H17B 3.1266 no . 8_456
H33B H19B 2.5578 no . 5_556
H33B H20A 3.5257 no . 8_455
H33B H20B 2.7071 no . 6_455
H33B H20C 3.4456 no . 6_455
H33B H20C 2.6506 no . 8_455
H33B H21A 3.3471 no . 8_456
H33B H21C 3.3760 no . 6_456
H33C O4 3.5339 no . 5_556
H33C C1 3.5288 no . 5_556
H33C C2 3.1681 no . 5_556
H33C C3 3.2260 no . 5_556
H33C C4 3.5858 no . 5_556
H33C H7A 3.3468 no . 8_455
H33C H19B 3.2846 no . 5_556
H33C H20B 3.4541 no . 6_455
H33C H29B 3.3821 no . 5_556
H34 C13 3.0191 no . .
H34 C14 3.0316 no . .
H34 C14 3.0316 no . 3_555
H34 C15 3.1277 no . .
H34 C15 3.1277 no . 3_555
H34 C16 3.1453 no . .
H34 H17A 2.8858 no . .
H34 H17A 2.8858 no . 3_555
H35 C9 3.1297 no . .
H35 C9 3.1297 no . 3_555
H35 C10 3.0412 no . .
H35 C10 3.0412 no . 3_555
H35 C11 3.0151 no . .
H35 C12 3.1406 no . .
H35 H7B 3.0033 no . .
H35 H7B 3.0033 no . 3_555
H36 C10 3.5142 no . .
H36 C10 3.5142 no . 3_555
H36 C11 2.9500 no . .
H36 C20 2.7892 no . .
H36 C26 3.5454 no . 6_555
H36 C26 3.5454 no . 8_555
H36 H7B 2.7409 no . .
H36 H7B 2.7409 no . 3_555
H36 H20A 2.1822 no . .
H36 H20A 2.1822 no . 3_555
H36 H20B 2.9658 no . .
H36 H20B 2.9658 no . 3_555
H36 H26A 2.9488 no . 6_555
H36 H26A 2.9488 no . 8_555
H36 H26B 3.1967 no . 6_555
H36 H26B 3.1967 no . 8_555
H37 C26 3.5237 no . 6_555
H37 C26 3.5237 no . 8_555
H37 H26A 3.5399 no . 6_555
H37 H26A 3.5399 no . 8_555
H37 H26B 2.7055 no . 6_555
H37 H26B 2.7055 no . 8_555
H37 H28A 2.9990 no . 6_556
H37 H28A 2.9990 no . 8_556
H37 H30B 3.4411 no . 6_556
H37 H30B 3.4411 no . 8_556
H38 H30B 3.3017 no . 6_556
H38 H30B 3.3017 no . 8_556
H38 H31A 3.4249 no . 6_556
H38 H31A 3.4249 no . 8_556
H38 H32A 2.8824 no . 6_556
H38 H32A 2.8824 no . 8_556

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

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

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

data_RCSTY
_database_code_depnum_ccdc_archive 'CCDC 958846'
_audit_update_record             
;
2013-09-02 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C68 H88 O8'
_chemical_formula_moiety         'C68 H88 O8'
_chemical_formula_weight         1033.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   23.2197(16)
_cell_length_b                   20.5223(4)
_cell_length_c                   12.0874(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5759.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36501
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240.00
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.989

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            54999
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6745
_reflns_number_gt                5150
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1247
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6745
_refine_ls_number_parameters     366
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0645P)²+1.3278P] 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         0.560
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.18143(4) 0.05471(5) 0.16727(8) 0.0234(3) Uani 1.0 8 d . . .
O2 O 0.15833(4) 0.13335(5) 0.03062(8) 0.0247(3) Uani 1.0 8 d . . .
O3 O 0.23834(4) 0.05413(4) 0.54727(8) 0.0217(2) Uani 1.0 8 d . . .
O4 O 0.25610(4) 0.13344(4) 0.68639(8) 0.0211(2) Uani 1.0 8 d . . .
C1 C 0.21314(5) 0.06008(6) 0.35548(12) 0.0208(3) Uani 1.0 8 d . . .
C2 C 0.17181(5) 0.07578(6) 0.27561(11) 0.0200(3) Uani 1.0 8 d . . .
C3 C 0.12002(5) 0.10673(6) 0.30218(11) 0.0187(3) Uani 1.0 8 d . . .
C4 C 0.11021(5) 0.12223(6) 0.41255(11) 0.0184(3) Uani 1.0 8 d . . .
C5 C 0.14924(5) 0.10683(6) 0.49598(11) 0.0180(3) Uani 1.0 8 d . . .
C6 C 0.20056(5) 0.07590(6) 0.46514(11) 0.0190(3) Uani 1.0 8 d . . .
C7 C 0.26869(6) 0.02639(7) 0.32388(13) 0.0286(4) Uani 1.0 8 d . . .
C8 C 0.20266(6) 0.10073(7) 0.09028(12) 0.0249(3) Uani 1.0 8 d . . .
C9 C 0.13869(5) 0.19179(6) 0.07633(11) 0.0212(3) Uani 1.0 8 d . . .
C10 C 0.09835(5) 0.19057(6) 0.16221(11) 0.0190(3) Uani 1.0 8 d . . .
C11 C 0.07824(5) 0.12601(6) 0.21027(11) 0.0190(3) Uani 1.0 8 d . . .
C12 C 0.15875(8) 0.2500 0.03022(16) 0.0224(4) Uani 1.0 4 d . . .
C13 C 0.07912(8) 0.2500 0.20366(16) 0.0191(4) Uani 1.0 4 d . . .
C14 C 0.19959(9) 0.2500 -0.06673(17) 0.0282(5) Uani 1.0 4 d . . .
C15 C 0.27789(5) 0.09940(6) 0.59311(12) 0.0221(3) Uani 1.0 8 d . . .
C16 C 0.22756(5) 0.19188(6) 0.66556(11) 0.0176(3) Uani 1.0 8 d . . .
C17 C 0.16928(5) 0.19060(6) 0.63569(10) 0.0170(3) Uani 1.0 8 d . . .
C18 C 0.13894(5) 0.12560(6) 0.61616(11) 0.0181(3) Uani 1.0 8 d . . .
C19 C 0.25750(7) 0.2500 0.68208(15) 0.0180(4) Uani 1.0 4 d . . .
C20 C 0.14159(8) 0.2500 0.62027(15) 0.0175(4) Uani 1.0 4 d . . .
C21 C 0.31903(8) 0.2500 0.72239(18) 0.0241(4) Uani 1.0 4 d . . .
C22 C 0.01478(5) 0.12698(6) 0.24635(12) 0.0207(3) Uani 1.0 8 d . . .
C23 C -0.01027(6) 0.05906(7) 0.26458(13) 0.0266(4) Uani 1.0 8 d . . .
C24 C -0.07172(6) 0.06061(7) 0.31098(13) 0.0282(4) Uani 1.0 8 d . . .
C25 C -0.07431(6) 0.07114(7) 0.43521(14) 0.0306(4) Uani 1.0 8 d . . .
C26 C -0.13541(7) 0.07982(8) 0.47960(15) 0.0365(4) Uani 1.0 8 d . . .
C27 C -0.13672(9) 0.08866(10) 0.60460(17) 0.0517(5) Uani 1.0 8 d . . .
C28 C 0.07515(5) 0.12587(6) 0.65010(11) 0.0209(3) Uani 1.0 8 d . . .
C29 C 0.06673(6) 0.13541(7) 0.77447(12) 0.0261(3) Uani 1.0 8 d . . .
C30 C 0.00369(6) 0.12958(7) 0.80886(12) 0.0264(3) Uani 1.0 8 d . . .
C31 C -0.00594(6) 0.13759(8) 0.93279(13) 0.0313(4) Uani 1.0 8 d . . .
C32 C -0.06728(6) 0.11975(8) 0.97006(13) 0.0311(4) Uani 1.0 8 d . . .
C33 C -0.07949(6) 0.04715(8) 0.96526(15) 0.0375(4) Uani 1.0 8 d . . .
C34 C 0.35518(11) 0.2500 0.2133(2) 0.0400(6) Uani 1.0 4 d . . .
C35 C 0.29652(11) 0.2500 0.1870(2) 0.0404(6) Uani 1.0 4 d . . .
C36 C 0.25472(11) 0.2500 0.2685(2) 0.0431(6) Uani 1.0 4 d . . .
C37 C 0.27030(12) 0.2500 0.3784(2) 0.0425(6) Uani 1.0 4 d . . .
C38 C 0.32732(13) 0.2500 0.4062(2) 0.0486(7) Uani 1.0 4 d . . .
C39 C 0.36941(11) 0.2500 0.3258(2) 0.0457(7) Uani 1.0 4 d . . .
C40 C 0.40135(13) 0.2500 0.1314(3) 0.0500(7) Uani 1.0 4 d . . .
C41 C 0.39639(16) 0.2500 0.0247(3) 0.0601(8) Uani 1.0 4 d . . .
H4 H 0.0756 0.1442 0.4318 0.0220 Uiso 1.0 8 calc R . .
H7A H 0.2901 0.0537 0.2716 0.0343 Uiso 1.0 8 calc R . .
H7B H 0.2599 -0.0156 0.2892 0.0343 Uiso 1.0 8 calc R . .
H7C H 0.2920 0.0193 0.3903 0.0343 Uiso 1.0 8 calc R . .
H8A H 0.2282 0.0782 0.0371 0.0298 Uiso 1.0 8 calc R . .
H8B H 0.2261 0.1335 0.1302 0.0298 Uiso 1.0 8 calc R . .
H11 H 0.0819 0.0926 0.1504 0.0228 Uiso 1.0 8 calc R . .
H13 H 0.0519 0.2500 0.2623 0.0229 Uiso 1.0 4 calc R . .
H14A H 0.2316 0.2798 -0.0517 0.0338 Uiso 0.5000 8 calc R . .
H14B H 0.1791 0.2644 -0.1333 0.0338 Uiso 0.5000 8 calc R . .
H14C H 0.2145 0.2059 -0.0783 0.0338 Uiso 0.5000 8 calc R . .
H15A H 0.2886 0.1314 0.5354 0.0266 Uiso 1.0 8 calc R . .
H15B H 0.3133 0.0759 0.6151 0.0266 Uiso 1.0 8 calc R . .
H18 H 0.1588 0.0924 0.6631 0.0218 Uiso 1.0 8 calc R . .
H20 H 0.1023 0.2500 0.5984 0.0210 Uiso 1.0 4 calc R . .
H21A H 0.3436 0.2285 0.6676 0.0289 Uiso 0.5000 8 calc R . .
H21B H 0.3214 0.2265 0.7929 0.0289 Uiso 0.5000 8 calc R . .
H21C H 0.3320 0.2950 0.7329 0.0289 Uiso 0.5000 8 calc R . .
H22A H 0.0114 0.1522 0.3159 0.0248 Uiso 1.0 8 calc R . .
H22B H -0.0082 0.1496 0.1891 0.0248 Uiso 1.0 8 calc R . .
H23A H 0.0148 0.0348 0.3165 0.0319 Uiso 1.0 8 calc R . .
H23B H -0.0104 0.0353 0.1933 0.0319 Uiso 1.0 8 calc R . .
H24A H -0.0934 0.0960 0.2739 0.0339 Uiso 1.0 8 calc R . .
H24B H -0.0910 0.0189 0.2930 0.0339 Uiso 1.0 8 calc R . .
H25A H -0.0514 0.1103 0.4541 0.0367 Uiso 1.0 8 calc R . .
H25B H -0.0563 0.0333 0.4726 0.0367 Uiso 1.0 8 calc R . .
H26A H -0.1532 0.1183 0.4440 0.0439 Uiso 1.0 8 calc R . .
H26B H -0.1587 0.0411 0.4596 0.0439 Uiso 1.0 8 calc R . .
H27A H -0.1141 0.1272 0.6248 0.0621 Uiso 1.0 8 calc R . .
H27B H -0.1203 0.0501 0.6403 0.0621 Uiso 1.0 8 calc R . .
H27C H -0.1766 0.0944 0.6291 0.0621 Uiso 1.0 8 calc R . .
H28A H 0.0551 0.1613 0.6101 0.0250 Uiso 1.0 8 calc R . .
H28B H 0.0573 0.0841 0.6277 0.0250 Uiso 1.0 8 calc R . .
H29A H 0.0896 0.1024 0.8148 0.0313 Uiso 1.0 8 calc R . .
H29B H 0.0813 0.1790 0.7958 0.0313 Uiso 1.0 8 calc R . .
H30A H -0.0190 0.1631 0.7692 0.0317 Uiso 1.0 8 calc R . .
H30B H -0.0110 0.0864 0.7858 0.0317 Uiso 1.0 8 calc R . .
H31A H 0.0019 0.1834 0.9535 0.0375 Uiso 1.0 8 calc R . .
H31B H 0.0219 0.1097 0.9729 0.0375 Uiso 1.0 8 calc R . .
H32A H -0.0731 0.1352 1.0469 0.0373 Uiso 1.0 8 calc R . .
H32B H -0.0953 0.1428 0.9223 0.0373 Uiso 1.0 8 calc R . .
H33A H -0.0527 0.0240 1.0140 0.0451 Uiso 1.0 8 calc R . .
H33B H -0.0746 0.0316 0.8892 0.0451 Uiso 1.0 8 calc R . .
H33C H -0.1191 0.0389 0.9895 0.0451 Uiso 1.0 8 calc R . .
H35 H 0.2852 0.2500 0.1115 0.0485 Uiso 1.0 4 calc R . .
H36 H 0.2151 0.2500 0.2486 0.0517 Uiso 1.0 4 calc R . .
H37 H 0.2416 0.2500 0.4345 0.0510 Uiso 1.0 4 calc R . .
H38 H 0.3381 0.2500 0.4820 0.0584 Uiso 1.0 4 calc R . .
H39 H 0.4088 0.2500 0.3471 0.0548 Uiso 1.0 4 calc R . .
H40 H 0.4395 0.2500 0.1597 0.0600 Uiso 1.0 4 calc R . .
H41A H 0.3593 0.2500 -0.0084 0.0721 Uiso 1.0 4 calc R . .
H41B H 0.4299 0.2500 -0.0205 0.0721 Uiso 1.0 4 calc R . .



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

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.3971(17) yes . .
O1 C8 1.4146(18) yes . .
O2 C8 1.4240(18) yes . .
O2 C9 1.3970(16) yes . .
O3 C6 1.3981(16) yes . .
O3 C15 1.4190(16) yes . .
O4 C15 1.4196(17) yes . .
O4 C16 1.3932(15) yes . .
C1 C2 1.3989(18) yes . .
C1 C6 1.396(2) yes . .
C1 C7 1.5125(19) yes . .
C2 C3 1.3974(17) yes . .
C3 C4 1.3903(19) yes . .
C3 C11 1.5271(18) yes . .
C4 C5 1.3922(18) yes . .
C5 C6 1.4007(17) yes . .
C5 C18 1.5218(19) yes . .
C9 C10 1.3984(18) yes . .
C9 C12 1.3981(16) yes . .
C10 C11 1.5202(18) yes . .
C10 C13 1.3921(16) yes . .
C11 C22 1.5368(17) yes . .
C12 C14 1.507(3) yes . .
C16 C17 1.4008(17) yes . .
C16 C19 1.3949(15) yes . .
C17 C18 1.5269(18) yes . .
C17 C20 1.3907(15) yes . .
C18 C28 1.5370(17) yes . .
C19 C21 1.510(3) yes . .
C22 C23 1.5264(19) yes . .
C23 C24 1.533(2) yes . .
C24 C25 1.518(3) yes . .
C25 C26 1.527(3) yes . .
C26 C27 1.522(3) yes . .
C28 C29 1.529(2) yes . .
C29 C30 1.526(2) yes . .
C30 C31 1.523(3) yes . .
C31 C32 1.538(2) yes . .
C32 C33 1.518(3) yes . .
C34 C35 1.399(4) yes . .
C34 C39 1.399(4) yes . .
C34 C40 1.459(5) yes . .
C35 C36 1.383(4) yes . .
C36 C37 1.377(4) yes . .
C37 C38 1.366(4) yes . .
C38 C39 1.378(4) yes . .
C40 C41 1.295(6) yes . .
C4 H4 0.950 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C11 H11 1.000 no . .
C13 H13 0.950 no . .
C14 H14A 0.980 no . .
C14 H14A 0.980 no . 3_555
C14 H14B 0.980 no . .
C14 H14B 0.980 no . 3_555
C14 H14C 0.980 no . .
C14 H14C 0.980 no . 3_555
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C18 H18 1.000 no . .
C20 H20 0.950 no . .
C21 H21A 0.980 no . .
C21 H21A 0.980 no . 3_555
C21 H21B 0.980 no . .
C21 H21B 0.980 no . 3_555
C21 H21C 0.980 no . .
C21 H21C 0.980 no . 3_555
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41A 0.950 no . .
C41 H41B 0.950 no . .
H14A H14C 0.590 no . 3_555
H14B H14B 0.590 no . 3_555
H21A H21A 0.884 no . 3_555
H21A H21C 0.963 no . 3_555
H21B H21B 0.963 no . 3_555
H21B H21C 0.884 no . 3_555

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 O1 C8 117.76(11) yes . . .
C8 O2 C9 116.06(11) yes . . .
C6 O3 C15 118.30(10) yes . . .
C15 O4 C16 116.72(10) yes . . .
C2 C1 C6 117.28(11) yes . . .
C2 C1 C7 121.07(13) yes . . .
C6 C1 C7 121.65(12) yes . . .
O1 C2 C1 117.77(11) yes . . .
O1 C2 C3 119.58(11) yes . . .
C1 C2 C3 122.44(13) yes . . .
C2 C3 C4 117.74(12) yes . . .
C2 C3 C11 119.82(12) yes . . .
C4 C3 C11 122.33(11) yes . . .
C3 C4 C5 122.45(12) yes . . .
C4 C5 C6 117.64(12) yes . . .
C4 C5 C18 122.12(11) yes . . .
C6 C5 C18 120.16(11) yes . . .
O3 C6 C1 117.95(11) yes . . .
O3 C6 C5 119.32(12) yes . . .
C1 C6 C5 122.43(12) yes . . .
O1 C8 O2 113.27(11) yes . . .
O2 C9 C10 119.79(11) yes . . .
O2 C9 C12 117.85(12) yes . . .
C10 C9 C12 122.30(13) yes . . .
C9 C10 C11 120.33(11) yes . . .
C9 C10 C13 117.80(13) yes . . .
C11 C10 C13 121.84(12) yes . . .
C3 C11 C10 107.98(10) yes . . .
C3 C11 C22 113.96(11) yes . . .
C10 C11 C22 113.06(10) yes . . .
C9 C12 C9 117.40(16) yes . . 3_555
C9 C12 C14 121.30(9) yes . . .
C9 C12 C14 121.30(9) yes 3_555 . .
C10 C13 C10 122.36(16) yes . . 3_555
O3 C15 O4 113.68(10) yes . . .
O4 C16 C17 119.34(11) yes . . .
O4 C16 C19 118.24(11) yes . . .
C17 C16 C19 122.30(12) yes . . .
C16 C17 C18 120.13(11) yes . . .
C16 C17 C20 117.69(12) yes . . .
C18 C17 C20 122.12(12) yes . . .
C5 C18 C17 107.23(10) yes . . .
C5 C18 C28 114.03(11) yes . . .
C17 C18 C28 113.59(10) yes . . .
C16 C19 C16 117.53(14) yes . . 3_555
C16 C19 C21 121.19(8) yes . . .
C16 C19 C21 121.19(8) yes 3_555 . .
C17 C20 C17 122.45(15) yes . . 3_555
C11 C22 C23 113.24(11) yes . . .
C22 C23 C24 112.86(12) yes . . .
C23 C24 C25 113.67(12) yes . . .
C24 C25 C26 113.63(13) yes . . .
C25 C26 C27 112.41(15) yes . . .
C18 C28 C29 112.72(11) yes . . .
C28 C29 C30 112.36(12) yes . . .
C29 C30 C31 113.58(12) yes . . .
C30 C31 C32 113.47(13) yes . . .
C31 C32 C33 113.29(13) yes . . .
C35 C34 C39 116.8(3) yes . . .
C35 C34 C40 124.1(3) yes . . .
C39 C34 C40 119.1(3) yes . . .
C34 C35 C36 121.4(3) yes . . .
C35 C36 C37 120.2(3) yes . . .
C36 C37 C38 119.5(3) yes . . .
C37 C38 C39 120.9(3) yes . . .
C34 C39 C38 121.2(3) yes . . .
C34 C40 C41 127.6(3) yes . . .
C3 C4 H4 118.774 no . . .
C5 C4 H4 118.780 no . . .
C1 C7 H7A 109.466 no . . .
C1 C7 H7B 109.473 no . . .
C1 C7 H7C 109.468 no . . .
H7A C7 H7B 109.480 no . . .
H7A C7 H7C 109.460 no . . .
H7B C7 H7C 109.480 no . . .
O1 C8 H8A 108.917 no . . .
O1 C8 H8B 108.921 no . . .
O2 C8 H8A 108.924 no . . .
O2 C8 H8B 108.926 no . . .
H8A C8 H8B 107.733 no . . .
C3 C11 H11 107.166 no . . .
C10 C11 H11 107.155 no . . .
C22 C11 H11 107.156 no . . .
C10 C13 H13 118.822 no . . .
C10 C13 H13 118.822 no 3_555 . .
C12 C14 H14A 109.472 no . . .
C12 C14 H14A 109.472 no . . 3_555
C12 C14 H14B 109.476 no . . .
C12 C14 H14B 109.476 no . . 3_555
C12 C14 H14C 109.473 no . . .
C12 C14 H14C 109.473 no . . 3_555
H14A C14 H14A 77.104 no . . 3_555
H14A C14 H14B 109.464 no . . .
H14A C14 H14B 135.117 no . . 3_555
H14A C14 H14C 109.476 no . . .
H14A C14 H14C 35.048 no . . 3_555
H14A C14 H14B 135.117 no 3_555 . .
H14A C14 H14B 109.464 no 3_555 . 3_555
H14A C14 H14C 35.048 no 3_555 . .
H14A C14 H14C 109.476 no 3_555 . 3_555
H14B C14 H14B 35.050 no . . 3_555
H14B C14 H14C 109.466 no . . .
H14B C14 H14C 77.091 no . . 3_555
H14B C14 H14C 77.091 no 3_555 . .
H14B C14 H14C 109.466 no 3_555 . 3_555
H14C C14 H14C 135.124 no . . 3_555
O3 C15 H15A 108.834 no . . .
O3 C15 H15B 108.827 no . . .
O4 C15 H15A 108.813 no . . .
O4 C15 H15B 108.821 no . . .
H15A C15 H15B 107.699 no . . .
C5 C18 H18 107.208 no . . .
C17 C18 H18 107.198 no . . .
C28 C18 H18 107.208 no . . .
C17 C20 H20 118.773 no . . .
C17 C20 H20 118.773 no 3_555 . .
C19 C21 H21A 109.476 no . . .
C19 C21 H21A 109.476 no . . 3_555
C19 C21 H21B 109.478 no . . .
C19 C21 H21B 109.478 no . . 3_555
C19 C21 H21C 109.473 no . . .
C19 C21 H21C 109.473 no . . 3_555
H21A C21 H21A 53.619 no . . 3_555
H21A C21 H21B 109.463 no . . .
H21A C21 H21B 140.946 no . . 3_555
H21A C21 H21C 109.464 no . . .
H21A C21 H21C 58.870 no . . 3_555
H21A C21 H21B 140.946 no 3_555 . .
H21A C21 H21B 109.463 no 3_555 . 3_555
H21A C21 H21C 58.870 no 3_555 . .
H21A C21 H21C 109.464 no 3_555 . 3_555
H21B C21 H21B 58.878 no . . 3_555
H21B C21 H21C 109.473 no . . .
H21B C21 H21C 53.621 no . . 3_555
H21B C21 H21C 53.621 no 3_555 . .
H21B C21 H21C 109.473 no 3_555 . 3_555
H21C C21 H21C 140.956 no . . 3_555
C11 C22 H22A 108.936 no . . .
C11 C22 H22B 108.932 no . . .
C23 C22 H22A 108.925 no . . .
C23 C22 H22B 108.926 no . . .
H22A C22 H22B 107.743 no . . .
C22 C23 H23A 109.017 no . . .
C22 C23 H23B 109.011 no . . .
C24 C23 H23A 109.017 no . . .
C24 C23 H23B 109.026 no . . .
H23A C23 H23B 107.787 no . . .
C23 C24 H24A 108.829 no . . .
C23 C24 H24B 108.831 no . . .
C25 C24 H24A 108.837 no . . .
C25 C24 H24B 108.823 no . . .
H24A C24 H24B 107.681 no . . .
C24 C25 H25A 108.825 no . . .
C24 C25 H25B 108.840 no . . .
C26 C25 H25A 108.837 no . . .
C26 C25 H25B 108.838 no . . .
H25A C25 H25B 107.706 no . . .
C25 C26 H26A 109.132 no . . .
C25 C26 H26B 109.120 no . . .
C27 C26 H26A 109.124 no . . .
C27 C26 H26B 109.108 no . . .
H26A C26 H26B 107.841 no . . .
C26 C27 H27A 109.470 no . . .
C26 C27 H27B 109.480 no . . .
C26 C27 H27C 109.466 no . . .
H27A C27 H27B 109.480 no . . .
H27A C27 H27C 109.464 no . . .
H27B C27 H27C 109.467 no . . .
C18 C28 H28A 109.058 no . . .
C18 C28 H28B 109.057 no . . .
C29 C28 H28A 109.038 no . . .
C29 C28 H28B 109.044 no . . .
H28A C28 H28B 107.804 no . . .
C28 C29 H29A 109.122 no . . .
C28 C29 H29B 109.132 no . . .
C30 C29 H29A 109.122 no . . .
C30 C29 H29B 109.130 no . . .
H29A C29 H29B 107.870 no . . .
C29 C30 H30A 108.849 no . . .
C29 C30 H30B 108.848 no . . .
C31 C30 H30A 108.852 no . . .
C31 C30 H30B 108.849 no . . .
H30A C30 H30B 107.700 no . . .
C30 C31 H31A 108.872 no . . .
C30 C31 H31B 108.877 no . . .
C32 C31 H31A 108.876 no . . .
C32 C31 H31B 108.874 no . . .
H31A C31 H31B 107.719 no . . .
C31 C32 H32A 108.904 no . . .
C31 C32 H32B 108.910 no . . .
C33 C32 H32A 108.914 no . . .
C33 C32 H32B 108.930 no . . .
H32A C32 H32B 107.743 no . . .
C32 C33 H33A 109.475 no . . .
C32 C33 H33B 109.471 no . . .
C32 C33 H33C 109.467 no . . .
H33A C33 H33B 109.483 no . . .
H33A C33 H33C 109.471 no . . .
H33B C33 H33C 109.461 no . . .
C34 C35 H35 119.274 no . . .
C36 C35 H35 119.289 no . . .
C35 C36 H36 119.935 no . . .
C37 C36 H36 119.873 no . . .
C36 C37 H37 120.300 no . . .
C38 C37 H37 120.225 no . . .
C37 C38 H38 119.544 no . . .
C39 C38 H38 119.535 no . . .
C34 C39 H39 119.411 no . . .
C38 C39 H39 119.408 no . . .
C34 C40 H40 116.155 no . . .
C41 C40 H40 116.228 no . . .
C40 C41 H41A 120.009 no . . .
C40 C41 H41B 119.999 no . . .
H41A C41 H41B 119.992 no . . .
C14 H14A H14C 72.483 no . . 3_555
C14 H14B H14B 72.475 no . . 3_555
C14 H14C H14A 72.469 no . . 3_555
C21 H21A H21A 63.191 no . . 3_555
C21 H21A H21C 60.562 no . . 3_555
H21A H21A H21C 120.001 no 3_555 . 3_555
C21 H21B H21B 60.561 no . . 3_555
C21 H21B H21C 63.194 no . . 3_555
H21B H21B H21C 120.002 no 3_555 . 3_555
C21 H21C H21A 60.568 no . . 3_555
C21 H21C H21B 63.185 no . . 3_555
H21A H21C H21B 119.997 no 3_555 . 3_555

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 O1 C8 O2 -92.09(13) no . . . .
C8 O1 C2 C1 -101.17(13) no . . . .
C8 O1 C2 C3 83.86(13) no . . . .
C8 O2 C9 C10 -81.26(14) no . . . .
C8 O2 C9 C12 101.44(13) no . . . .
C9 O2 C8 O1 91.78(13) no . . . .
C6 O3 C15 O4 89.48(13) no . . . .
C15 O3 C6 C1 102.29(12) no . . . .
C15 O3 C6 C5 -83.85(13) no . . . .
C15 O4 C16 C17 83.37(13) no . . . .
C15 O4 C16 C19 -100.55(12) no . . . .
C16 O4 C15 O3 -90.32(12) no . . . .
C2 C1 C6 O3 173.02(10) no . . . .
C2 C1 C6 C5 -0.64(18) no . . . .
C6 C1 C2 O1 -174.06(10) no . . . .
C6 C1 C2 C3 0.75(18) no . . . .
C7 C1 C2 O1 5.01(17) no . . . .
C7 C1 C2 C3 179.82(11) no . . . .
C7 C1 C6 O3 -6.05(18) no . . . .
C7 C1 C6 C5 -179.71(11) no . . . .
O1 C2 C3 C4 174.94(10) no . . . .
O1 C2 C3 C11 -8.76(17) no . . . .
C1 C2 C3 C4 0.22(18) no . . . .
C1 C2 C3 C11 176.52(10) no . . . .
C2 C3 C4 C5 -1.37(18) no . . . .
C2 C3 C11 C10 -82.37(13) no . . . .
C2 C3 C11 C22 151.13(11) no . . . .
C4 C3 C11 C10 93.75(13) no . . . .
C4 C3 C11 C22 -32.75(16) no . . . .
C11 C3 C4 C5 -177.57(10) no . . . .
C3 C4 C5 C6 1.47(18) no . . . .
C3 C4 C5 C18 178.30(10) no . . . .
C4 C5 C6 O3 -174.00(10) no . . . .
C4 C5 C6 C1 -0.43(18) no . . . .
C4 C5 C18 C17 -94.01(13) no . . . .
C4 C5 C18 C28 32.65(16) no . . . .
C6 C5 C18 C17 82.74(13) no . . . .
C6 C5 C18 C28 -150.60(11) no . . . .
C18 C5 C6 O3 9.11(17) no . . . .
C18 C5 C6 C1 -177.32(10) no . . . .
O2 C9 C10 C11 3.35(17) no . . . .
O2 C9 C10 C13 -178.70(10) no . . . .
O2 C9 C12 C9 179.80(12) no . . . 3_555
O2 C9 C12 C14 0.9(3) no . . . .
C10 C9 C12 C9 2.6(3) no . . . 3_555
C10 C9 C12 C14 -176.37(12) no . . . .
C12 C9 C10 C11 -179.48(13) no . . . .
C12 C9 C10 C13 -1.53(19) no . . . .
C9 C10 C11 C3 87.43(13) no . . . .
C9 C10 C11 C22 -145.55(11) no . . . .
C9 C10 C13 C10 0.4(3) no . . . 3_555
C11 C10 C13 C10 178.32(12) no . . . 3_555
C13 C10 C11 C3 -90.43(15) no . . . .
C13 C10 C11 C22 36.59(18) no . . . .
C3 C11 C22 C23 -71.98(14) no . . . .
C10 C11 C22 C23 164.22(10) no . . . .
O4 C16 C17 C18 -5.44(17) no . . . .
O4 C16 C17 C20 177.25(10) no . . . .
O4 C16 C19 C16 -177.24(12) no . . . 3_555
O4 C16 C19 C21 -0.5(2) no . . . .
C17 C16 C19 C16 -1.3(3) no . . . 3_555
C17 C16 C19 C21 175.43(12) no . . . .
C19 C16 C17 C18 178.65(12) no . . . .
C19 C16 C17 C20 1.33(19) no . . . .
C16 C17 C18 C5 -86.55(13) no . . . .
C16 C17 C18 C28 146.54(11) no . . . .
C16 C17 C20 C17 -1.4(3) no . . . 3_555
C18 C17 C20 C17 -178.64(12) no . . . 3_555
C20 C17 C18 C5 90.64(14) no . . . .
C20 C17 C18 C28 -36.27(17) no . . . .
C5 C18 C28 C29 171.90(9) no . . . .
C17 C18 C28 C29 -64.83(13) no . . . .
C11 C22 C23 C24 174.59(10) no . . . .
C22 C23 C24 C25 -81.27(15) no . . . .
C23 C24 C25 C26 173.93(11) no . . . .
C24 C25 C26 C27 178.64(11) no . . . .
C18 C28 C29 C30 -174.91(10) no . . . .
C28 C29 C30 C31 178.91(10) no . . . .
C29 C30 C31 C32 -169.72(11) no . . . .
C30 C31 C32 C33 71.05(16) no . . . .
C35 C34 C39 C38 0.0 no . . . .
C39 C34 C35 C36 0.0 no . . . .
C35 C34 C40 C41 0.0 no . . . .
C40 C34 C35 C36 180.0 no . . . .
C39 C34 C40 C41 180.0 no . . . .
C40 C34 C39 C38 180.0 no . . . .
C34 C35 C36 C37 0.0 no . . . .
C35 C36 C37 C38 0.0 no . . . .
C36 C37 C38 C39 0.0 no . . . .
C37 C38 C39 C34 0.0 no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C7 2.8331(18) no . .
O1 C9 3.1792(16) no . .
O1 C10 3.3910(16) no . .
O1 C11 2.8552(16) no . .
O2 C2 3.2036(17) no . .
O2 C3 3.4445(17) no . .
O2 C11 2.8629(16) no . .
O2 C14 2.8343(15) no . .
O3 C7 2.8481(19) no . .
O3 C16 3.1778(16) no . .
O3 C17 3.3996(15) no . .
O3 C18 2.8586(15) no . .
O4 C5 3.4281(16) no . .
O4 C6 3.1952(16) no . .
O4 C18 2.8543(16) no . .
O4 C21 2.8366(14) no . .
C1 C4 2.7955(17) no . .
C1 C8 3.321(2) no . .
C1 C15 3.341(2) no . .
C2 C5 2.7885(19) no . .
C2 C9 3.4730(18) no . .
C2 C10 3.2153(18) no . .
C3 C6 2.7888(18) no . .
C3 C8 3.203(2) no . .
C3 C9 3.2692(19) no . .
C3 C13 3.3113(16) no . .
C3 C23 3.2119(19) no . .
C4 C10 3.3465(19) no . .
C4 C17 3.3354(18) no . .
C4 C22 2.9925(18) no . .
C4 C23 3.5645(19) no . .
C4 C28 2.9855(19) no . .
C5 C15 3.2133(17) no . .
C5 C16 3.2489(18) no . .
C5 C20 3.3048(15) no . .
C6 C16 3.4536(18) no . .
C6 C17 3.2122(18) no . .
C7 C8 3.557(2) no . .
C7 C15 3.589(2) no . .
C8 C10 3.1657(19) no . .
C8 C11 3.2740(19) no . .
C8 C12 3.3092(16) no . .
C9 C10 2.7899(18) no . 3_555
C12 C13 2.795(3) no . .
C13 C22 2.9786(16) no . .
C13 C22 2.9786(16) no . 3_555
C15 C17 3.1824(17) no . .
C15 C18 3.2827(17) no . .
C15 C19 3.3065(14) no . .
C15 C21 3.5926(17) no . .
C16 C17 2.7890(18) no . 3_555
C17 C29 3.1252(19) no . .
C19 C20 2.793(3) no . .
C20 C28 2.9999(16) no . .
C20 C28 2.9999(16) no . 3_555
C20 C29 3.468(2) no . .
C20 C29 3.468(2) no . 3_555
C22 C25 3.287(2) no . .
C30 C33 3.188(3) no . .
C34 C37 2.805(4) no . .
C35 C38 2.744(4) no . .
C35 C41 3.037(5) no . .
C36 C39 2.752(4) no . .
O1 O3 3.2502(14) no . 4_554
O1 C15 3.4203(16) no . 4_554
O1 C33 3.5410(19) no . 5_556
O3 O1 3.2502(14) no . 4_555
O3 C8 3.4996(17) no . 4_555
C1 C27 3.564(3) no . 5_556
C6 C26 3.598(2) no . 5_556
C8 O3 3.4996(17) no . 4_554
C14 C16 3.509(3) no . 1_554
C14 C16 3.509(3) no . 3_554
C14 C19 3.321(3) no . 1_554
C15 O1 3.4203(16) no . 4_555
C15 C33 3.5517(19) no . 8_556
C16 C14 3.509(3) no . 1_556
C19 C14 3.321(3) no . 1_556
C26 C6 3.598(2) no . 5_556
C26 C41 3.5701(19) no . 6_455
C27 C1 3.564(3) no . 5_556
C33 O1 3.5410(19) no . 5_556
C33 C15 3.5517(19) no . 8_456
C41 C26 3.5701(19) no . 6_555
C41 C26 3.5701(19) no . 8_555
O1 H7A 2.8206 no . .
O1 H7B 2.7533 no . .
O1 H11 2.4476 no . .
O2 H11 2.4388 no . .
O2 H14A 3.5938 no . .
O2 H14A 2.6584 no . 3_555
O2 H14B 3.3750 no . .
O2 H14B 2.9265 no . 3_555
O2 H14C 2.3770 no . .
O3 H7A 3.5419 no . .
O3 H7B 3.4682 no . .
O3 H7C 2.3804 no . .
O3 H18 2.4462 no . .
O4 H18 2.4277 no . .
O4 H21A 2.8258 no . .
O4 H21A 3.4950 no . 3_555
O4 H21B 2.7575 no . .
O4 H21B 3.4947 no . 3_555
O4 H21C 2.3623 no . 3_555
C1 H8B 3.1267 no . .
C1 H15A 3.1541 no . .
C2 H4 3.2440 no . .
C2 H7A 2.7836 no . .
C2 H7B 2.7810 no . .
C2 H7C 3.3261 no . .
C2 H8A 3.1673 no . .
C2 H8B 2.4658 no . .
C2 H11 2.6020 no . .
C3 H8B 3.2692 no . .
C3 H13 3.3733 no . .
C3 H22A 2.6952 no . .
C3 H22B 3.3923 no . .
C3 H23A 2.8591 no . .
C4 H11 3.2925 no . .
C4 H13 3.4649 no . .
C4 H18 3.2890 no . .
C4 H20 3.4576 no . .
C4 H22A 2.6481 no . .
C4 H23A 3.0775 no . .
C4 H28A 2.8256 no . .
C4 H28B 2.9807 no . .
C5 H15A 3.3105 no . .
C5 H20 3.3695 no . .
C5 H28A 2.8168 no . .
C5 H28B 2.7032 no . .
C6 H4 3.2475 no . .
C6 H7A 3.1622 no . .
C6 H7B 3.1544 no . .
C6 H7C 2.5850 no . .
C6 H15A 2.4906 no . .
C6 H15B 3.1841 no . .
C6 H18 2.6032 no . .
C7 H8B 3.3604 no . .
C7 H15A 3.3764 no . .
C8 H7A 3.1393 no . .
C8 H11 2.9022 no . .
C8 H14A 3.0679 no . 3_555
C8 H14C 2.9801 no . .
C9 H8A 3.1597 no . .
C9 H8B 2.4437 no . .
C9 H11 2.5855 no . .
C9 H13 3.2470 no . .
C9 H14A 3.2112 no . .
C9 H14A 2.7191 no . 3_555
C9 H14B 3.0858 no . .
C9 H14B 2.8482 no . 3_555
C9 H14C 2.5840 no . .
C9 H14C 3.3174 no . 3_555
C10 H4 3.4354 no . .
C10 H8B 3.2120 no . .
C10 H22A 2.8547 no . .
C10 H22B 2.6329 no . .
C11 H4 2.7036 no . .
C11 H8B 3.5698 no . .
C11 H13 2.6916 no . .
C11 H23A 2.7054 no . .
C11 H23B 2.7828 no . .
C12 H8B 3.1017 no . .
C12 H8B 3.1017 no . 3_555
C13 H4 3.5109 no . .
C13 H4 3.5109 no . 3_555
C13 H11 3.2939 no . .
C13 H11 3.2939 no . 3_555
C13 H22A 2.8885 no . .
C13 H22A 2.8885 no . 3_555
C13 H22B 2.8957 no . .
C13 H22B 2.8957 no . 3_555
C14 H8B 3.4293 no . .
C14 H8B 3.4293 no . 3_555
C15 H7C 2.9701 no . .
C15 H18 2.8950 no . .
C15 H21A 3.1868 no . .
C15 H21C 3.0218 no . 3_555
C16 H15A 2.4545 no . .
C16 H15B 3.1630 no . .
C16 H18 2.5926 no . .
C16 H20 3.2470 no . .
C16 H21A 2.7978 no . .
C16 H21A 3.1523 no . 3_555
C16 H21B 2.7604 no . .
C16 H21B 3.1492 no . 3_555
C16 H21C 3.3206 no . .
C16 H21C 2.5728 no . 3_555
C17 H4 3.4233 no . .
C17 H15A 3.2595 no . .
C17 H28A 2.7373 no . .
C17 H28B 3.3978 no . .
C17 H29A 3.3741 no . .
C17 H29B 2.8239 no . .
C18 H4 2.6978 no . .
C18 H20 2.6996 no . .
C18 H29A 2.7021 no . .
C18 H29B 2.7756 no . .
C19 H15A 3.0962 no . .
C19 H15A 3.0962 no . 3_555
C20 H4 3.5015 no . .
C20 H4 3.5015 no . 3_555
C20 H18 3.3007 no . .
C20 H18 3.3007 no . 3_555
C20 H28A 2.7143 no . .
C20 H28A 2.7143 no . 3_555
C20 H29B 2.9300 no . .
C20 H29B 2.9300 no . 3_555
C21 H15A 3.3951 no . .
C21 H15A 3.3951 no . 3_555
C22 H4 2.6720 no . .
C22 H13 2.6747 no . .
C22 H24A 2.6125 no . .
C22 H24B 3.3571 no . .
C22 H25A 2.9644 no . .
C23 H4 3.3326 no . .
C23 H11 2.6373 no . .
C23 H25A 2.6959 no . .
C23 H25B 2.7826 no . .
C24 H22A 2.6941 no . .
C24 H22B 2.7720 no . .
C24 H26A 2.7509 no . .
C24 H26B 2.7317 no . .
C25 H22A 2.9674 no . .
C25 H23A 2.6260 no . .
C25 H23B 3.3606 no . .
C25 H27A 2.7262 no . .
C25 H27B 2.7338 no . .
C25 H27C 3.3713 no . .
C26 H24A 2.6910 no . .
C26 H24B 2.7774 no . .
C27 H25A 2.7254 no . .
C27 H25B 2.7056 no . .
C28 H4 2.6658 no . .
C28 H20 2.6977 no . .
C28 H30A 2.7262 no . .
C28 H30B 2.7103 no . .
C29 H18 2.6770 no . .
C29 H20 3.2776 no . .
C29 H31A 2.8131 no . .
C29 H31B 2.6675 no . .
C30 H27A 3.5262 no . .
C30 H28A 2.7602 no . .
C30 H28B 2.6867 no . .
C30 H32A 3.3861 no . .
C30 H32B 2.6904 no . .
C30 H33A 3.5428 no . .
C30 H33B 2.8789 no . .
C31 H29A 2.7354 no . .
C31 H29B 2.7509 no . .
C31 H33A 2.7515 no . .
C31 H33B 2.7476 no . .
C31 H33C 3.3875 no . .
C32 H30A 2.8188 no . .
C32 H30B 2.6721 no . .
C33 H30B 2.8080 no . .
C33 H31A 3.3788 no . .
C33 H31B 2.6831 no . .
C34 H36 3.2796 no . .
C34 H38 3.2722 no . .
C34 H41A 2.6815 no . .
C34 H41B 3.3155 no . .
C35 H37 3.2519 no . .
C35 H39 3.2469 no . .
C35 H40 3.3367 no . .
C35 H41A 2.7753 no . .
C36 H38 3.2266 no . .
C37 H35 3.2444 no . .
C37 H39 3.2378 no . .
C38 H36 3.2268 no . .
C39 H35 3.2461 no . .
C39 H37 3.2450 no . .
C39 H40 2.5845 no . .
C40 H35 2.7088 no . .
C40 H39 2.6135 no . .
C41 H35 2.7880 no . .
H4 H11 3.5641 no . .
H4 H13 3.0356 no . .
H4 H18 3.5611 no . .
H4 H20 3.0266 no . .
H4 H22A 2.0526 no . .
H4 H22B 3.5215 no . .
H4 H23A 2.9940 no . .
H4 H25A 3.0417 no . .
H4 H28A 2.2355 no . .
H4 H28B 2.7038 no . .
H7A H8A 3.2174 no . .
H7A H8B 2.7949 no . .
H7A H15A 3.5654 no . .
H7C H15A 2.8951 no . .
H7C H15B 2.9960 no . .
H8A H14A 3.1075 no . 3_555
H8A H14C 2.9851 no . .
H8B H11 3.4604 no . .
H8B H14A 2.8315 no . 3_555
H8B H14C 2.9369 no . .
H11 H13 3.5701 no . .
H11 H22A 2.8590 no . .
H11 H22B 2.4415 no . .
H11 H23A 2.8037 no . .
H11 H23B 2.4985 no . .
H13 H22A 2.3094 no . .
H13 H22A 2.3094 no . 3_555
H13 H22B 2.6409 no . .
H13 H22B 2.6409 no . 3_555
H15A H18 3.4799 no . .
H15A H21A 2.8544 no . .
H15A H21A 3.5285 no . 3_555
H15A H21C 2.9986 no . 3_555
H15B H21A 3.2722 no . .
H15B H21C 3.0397 no . 3_555
H18 H20 3.5778 no . .
H18 H28A 2.8664 no . .
H18 H28B 2.4005 no . .
H18 H29A 2.4465 no . .
H18 H29B 2.9955 no . .
H20 H28A 2.1301 no . .
H20 H28A 2.1301 no . 3_555
H20 H28B 3.5792 no . .
H20 H28B 3.5792 no . 3_555
H20 H29B 2.8382 no . .
H20 H29B 2.8382 no . 3_555
H22A H23A 2.4098 no . .
H22A H23B 2.8648 no . .
H22A H24A 2.7395 no . .
H22A H25A 2.3787 no . .
H22A H25B 3.4653 no . .
H22B H23A 2.8649 no . .
H22B H23B 2.3480 no . .
H22B H24A 2.4856 no . .
H22B H24B 3.5313 no . .
H22B H25A 3.4530 no . .
H23A H24A 2.8548 no . .
H23A H24B 2.4953 no . .
H23A H25A 2.7440 no . .
H23A H25B 2.5076 no . .
H23B H24A 2.4931 no . .
H23B H24B 2.2514 no . .
H23B H25B 3.5401 no . .
H24A H25A 2.4042 no . .
H24A H25B 2.8559 no . .
H24A H26A 2.5229 no . .
H24A H26B 2.9323 no . .
H24B H25A 2.8560 no . .
H24B H25B 2.3345 no . .
H24B H26A 3.0953 no . .
H24B H26B 2.5946 no . .
H25A H26A 2.3717 no . .
H25A H26B 2.8671 no . .
H25A H27A 2.5492 no . .
H25A H27B 3.0247 no . .
H25A H28A 3.2803 no . .
H25A H28B 3.3271 no . .
H25B H26A 2.8669 no . .
H25B H26B 2.3871 no . .
H25B H27A 2.9830 no . .
H25B H27B 2.5365 no . .
H25B H27C 3.5992 no . .
H25B H28B 3.4011 no . .
H26A H27A 2.3731 no . .
H26A H27B 2.8598 no . .
H26A H27C 2.3540 no . .
H26B H27A 2.8598 no . .
H26B H27B 2.3672 no . .
H26B H27C 2.3598 no . .
H27A H30A 2.9106 no . .
H27A H30B 3.1978 no . .
H27B H30B 3.1761 no . .
H27B H33B 3.2113 no . .
H28A H29A 2.8687 no . .
H28A H29B 2.3539 no . .
H28A H30A 2.5795 no . .
H28A H30B 3.0373 no . .
H28B H29A 2.4116 no . .
H28B H29B 2.8686 no . .
H28B H30A 2.9488 no . .
H28B H30B 2.4836 no . .
H29A H30A 2.8665 no . .
H29A H30B 2.3848 no . .
H29A H31A 3.1180 no . .
H29A H31B 2.4801 no . .
H29B H29B 2.9154 no . 3_555
H29B H30A 2.3725 no . .
H29B H30B 2.8663 no . .
H29B H31A 2.6526 no . .
H29B H31B 2.9167 no . .
H30A H30A 3.5660 no . 3_555
H30A H31A 2.3173 no . .
H30A H31B 2.8572 no . .
H30A H32B 2.5966 no . .
H30A H33B 3.3248 no . .
H30B H31A 2.8572 no . .
H30B H31B 2.4345 no . .
H30B H32B 2.8110 no . .
H30B H33A 3.1909 no . .
H30B H33B 2.2376 no . .
H31A H31A 2.7332 no . 3_555
H31A H32A 2.2996 no . .
H31A H32B 2.4361 no . .
H31A H33A 3.5834 no . .
H31B H32A 2.4355 no . .
H31B H32B 2.8705 no . .
H31B H33A 2.5169 no . .
H31B H33B 2.9349 no . .
H31B H33C 3.5874 no . .
H32A H33A 2.3627 no . .
H32A H33B 2.8548 no . .
H32A H33C 2.3507 no . .
H32B H33A 2.8548 no . .
H32B H33B 2.3661 no . .
H32B H33C 2.3478 no . .
H35 H36 2.3217 no . .
H35 H41A 2.2502 no . .
H36 H37 2.3294 no . .
H37 H38 2.3129 no . .
H38 H39 2.3132 no . .
H39 H40 2.3750 no . .
H40 H41A 2.7571 no . .
H40 H41B 2.1899 no . .
O1 H15B 2.7552 no . 4_554
O1 H27B 3.4711 no . 5_556
O1 H33B 3.1236 no . 5_556
O1 H33C 3.0622 no . 5_556
O2 H29A 3.1233 no . 1_554
O2 H29B 3.4834 no . 1_554
O2 H31B 3.2800 no . 1_554
O3 H7A 3.5622 no . 4_555
O3 H7B 3.0299 no . 4_555
O3 H8A 2.8268 no . 4_555
O3 H26B 2.6929 no . 5_556
O3 H33C 3.3545 no . 8_556
O4 H7B 2.7440 no . 4_555
O4 H14B 3.5130 no . 3_556
O4 H14C 3.3515 no . 1_556
O4 H27C 2.8381 no . 8_556
C1 H26B 3.3034 no . 5_556
C1 H27B 3.1245 no . 5_556
C1 H27C 3.2876 no . 5_556
C2 H27B 3.0223 no . 5_556
C3 H27B 3.2919 no . 5_556
C5 H26B 3.0918 no . 5_556
C6 H26B 2.7467 no . 5_556
C6 H27B 3.4328 no . 5_556
C7 H8A 3.3543 no . 4_555
C7 H18 3.5428 no . 4_554
C7 H24B 3.5538 no . 8_555
C7 H27C 3.3227 no . 5_556
C7 H33C 3.4558 no . 8_556
C8 H7C 3.4526 no . 4_554
C8 H26A 3.3923 no . 8_555
C8 H26B 3.4963 no . 8_555
C8 H33C 3.5926 no . 5_556
C9 H31A 3.5095 no . 1_554
C9 H31B 3.4285 no . 1_554
C9 H36 2.9860 no . .
C10 H31A 3.3762 no . 1_554
C10 H31B 3.3378 no . 1_554
C10 H36 3.1517 no . .
C11 H31B 3.1710 no . 1_554
C11 H33B 3.4522 no . 5_556
C12 H35 3.0951 no . .
C12 H36 2.9470 no . .
C13 H36 3.2048 no . .
C14 H21B 3.3334 no . 1_554
C14 H21B 3.3334 no . 3_554
C14 H29B 3.5258 no . 1_554
C14 H29B 3.5258 no . 3_554
C14 H35 2.9306 no . .
C15 H7B 3.0573 no . 4_555
C15 H27C 3.5214 no . 8_556
C15 H32B 3.0820 no . 8_556
C15 H33C 2.8739 no . 8_556
C16 H14A 3.4686 no . 3_556
C16 H14B 3.0641 no . 1_556
C16 H14B 2.8250 no . 3_556
C16 H14C 3.1245 no . 1_556
C16 H37 3.0544 no . .
C16 H38 3.5965 no . .
C17 H14B 3.1845 no . 1_556
C17 H14B 2.9500 no . 3_556
C17 H37 3.1971 no . .
C18 H24B 3.3528 no . 5_556
C18 H26B 3.5719 no . 5_556
C19 H14A 3.3304 no . 1_556
C19 H14A 3.3304 no . 3_556
C19 H14B 2.8945 no . 1_556
C19 H14B 2.8945 no . 3_556
C19 H14C 3.1949 no . 1_556
C19 H14C 3.1949 no . 3_556
C19 H37 3.0151 no . .
C19 H38 3.0581 no . .
C20 H14B 3.1175 no . 1_556
C20 H14B 3.1175 no . 3_556
C20 H37 3.2307 no . .
C21 H14A 3.4567 no . 1_556
C21 H14A 3.4567 no . 3_556
C21 H14C 3.5374 no . 1_556
C21 H14C 3.5374 no . 3_556
C21 H27A 3.4887 no . 6_556
C21 H27A 3.4887 no . 8_556
C21 H32B 3.4432 no . 6_556
C21 H32B 3.4432 no . 8_556
C21 H38 2.9391 no . .
C21 H41A 3.3856 no . 1_556
C22 H31B 3.3282 no . 1_554
C22 H32A 3.1624 no . 1_554
C22 H40 3.2736 no . 6_455
C23 H28B 3.3937 no . 5_556
C23 H30B 3.0855 no . 5_556
C23 H32A 3.3895 no . 1_554
C23 H33A 3.2649 no . 1_554
C23 H33B 3.2866 no . 5_556
C24 H7A 3.3637 no . 8_455
C24 H28B 3.0784 no . 5_556
C24 H32A 3.5401 no . 1_554
C25 H28B 3.2985 no . 5_556
C26 H7A 3.5357 no . 8_455
C26 H8A 3.1728 no . 8_455
C26 H41A 3.5120 no . 6_455
C27 H7B 3.4755 no . 5_556
C27 H8A 3.5794 no . 8_455
C27 H15B 3.5907 no . 8_456
C27 H21B 3.2385 no . 8_456
C27 H21C 3.1755 no . 6_456
C27 H41A 3.5105 no . 6_455
C28 H24B 3.0723 no . 5_556
C29 H14B 3.5048 no . 3_556
C29 H24B 3.3187 no . 5_556
C30 H23B 3.3868 no . 5_556
C31 H11 3.4539 no . 1_556
C31 H22B 3.1082 no . 1_556
C32 H15A 3.3547 no . 8_456
C32 H15B 3.0923 no . 8_456
C32 H21A 3.4676 no . 8_456
C32 H22B 3.0441 no . 1_556
C32 H23B 3.4691 no . 1_556
C32 H38 3.5079 no . 6_456
C32 H39 3.5123 no . 6_456
C33 H7C 3.5031 no . 8_456
C33 H11 3.1916 no . 5_556
C33 H15A 3.5166 no . 8_456
C33 H15B 2.7367 no . 8_456
C33 H23B 3.1991 no . 1_556
C33 H23B 3.3000 no . 5_556
C33 H31B 3.5653 no . 5_557
C33 H33A 3.4078 no . 5_557
C34 H24A 3.3828 no . 6_555
C34 H24A 3.3828 no . 8_555
C34 H26A 3.3098 no . 6_555
C34 H26A 3.3098 no . 8_555
C35 H8B 2.9774 no . .
C35 H8B 2.9774 no . 3_555
C35 H14A 3.3112 no . .
C35 H14A 3.3112 no . 3_555
C35 H26A 3.3426 no . 6_555
C35 H26A 3.3426 no . 8_555
C36 H8B 2.9925 no . .
C36 H8B 2.9925 no . 3_555
C37 H15A 3.1155 no . .
C37 H15A 3.1155 no . 3_555
C38 H15A 3.0281 no . .
C38 H15A 3.0281 no . 3_555
C38 H21A 3.2126 no . .
C38 H21A 3.2126 no . 3_555
C38 H32A 3.3508 no . 6_556
C38 H32A 3.3508 no . 8_556
C38 H32B 3.5159 no . 6_556
C38 H32B 3.5159 no . 8_556
C39 H22B 3.5145 no . 6_555
C39 H22B 3.5145 no . 8_555
C39 H24A 3.4919 no . 6_555
C39 H24A 3.4919 no . 8_555
C39 H32A 3.1157 no . 6_556
C39 H32A 3.1157 no . 8_556
C40 H22A 3.3105 no . 6_555
C40 H22A 3.3105 no . 8_555
C40 H24A 3.3642 no . 6_555
C40 H24A 3.3642 no . 8_555
C40 H25A 3.2392 no . 6_555
C40 H25A 3.2392 no . 8_555
C40 H26A 3.1201 no . 6_555
C40 H26A 3.1201 no . 8_555
C41 H21B 3.3344 no . 1_554
C41 H21B 3.3344 no . 3_554
C41 H25A 3.1233 no . 6_555
C41 H25A 3.1233 no . 8_555
C41 H26A 2.9611 no . 6_555
C41 H26A 2.9611 no . 8_555
C41 H27A 3.1111 no . 6_555
C41 H27A 3.1111 no . 8_555
H7A O3 3.5622 no . 4_554
H7A C24 3.3637 no . 8_555
H7A C26 3.5357 no . 8_555
H7A H18 3.4811 no . 4_554
H7A H24A 2.8941 no . 8_555
H7A H24B 2.9567 no . 8_555
H7A H26A 3.2076 no . 8_555
H7A H26B 3.0482 no . 8_555
H7A H33C 3.5883 no . 8_556
H7B O3 3.0299 no . 4_554
H7B O4 2.7440 no . 4_554
H7B C15 3.0573 no . 4_554
H7B C27 3.4755 no . 5_556
H7B H8A 3.2707 no . 4_555
H7B H15B 2.9745 no . 4_554
H7B H18 2.8922 no . 4_554
H7B H27B 3.4268 no . 5_556
H7B H27C 2.7077 no . 5_556
H7C C8 3.4526 no . 4_555
H7C C33 3.5031 no . 8_556
H7C H8A 2.7143 no . 4_555
H7C H24B 3.5042 no . 8_555
H7C H27C 3.5611 no . 5_556
H7C H33C 2.5551 no . 8_556
H8A O3 2.8268 no . 4_554
H8A C7 3.3543 no . 4_554
H8A C26 3.1728 no . 8_555
H8A C27 3.5794 no . 8_555
H8A H7B 3.2707 no . 4_554
H8A H7C 2.7143 no . 4_554
H8A H15B 3.4368 no . 4_554
H8A H26A 2.8834 no . 8_555
H8A H26B 2.7340 no . 8_555
H8A H27C 3.0044 no . 8_555
H8A H33C 3.5069 no . 5_556
H8B C35 2.9774 no . .
H8B C36 2.9925 no . .
H8B H26A 2.9601 no . 8_555
H8B H26B 3.4539 no . 8_555
H8B H35 2.7659 no . .
H8B H36 2.7985 no . .
H11 C31 3.4539 no . 1_554
H11 C33 3.1916 no . 5_556
H11 H31A 3.5474 no . 1_554
H11 H31B 2.5821 no . 1_554
H11 H33A 3.1847 no . 5_556
H11 H33B 2.5999 no . 5_556
H11 H33C 3.3007 no . 5_556
H13 H39 3.5767 no . 6_455
H13 H40 2.7743 no . 6_455
H14A C16 3.4686 no . 3_554
H14A C19 3.3304 no . 1_554
H14A C21 3.4567 no . 1_554
H14A C35 3.3112 no . .
H14A H21B 3.0113 no . 1_554
H14A H21B 2.8091 no . 3_554
H14A H21C 3.5088 no . 1_554
H14A H27C 3.4754 no . 6_555
H14A H35 2.4096 no . .
H14A H41A 3.0707 no . .
H14B O4 3.5130 no . 3_554
H14B C16 3.0641 no . 1_554
H14B C16 2.8250 no . 3_554
H14B C17 3.1845 no . 1_554
H14B C17 2.9500 no . 3_554
H14B C19 2.8945 no . 1_554
H14B C20 3.1175 no . 1_554
H14B C29 3.5048 no . 3_554
H14B H21B 3.5088 no . 1_554
H14B H21B 3.4268 no . 3_554
H14B H29A 3.4913 no . 3_554
H14B H29B 2.9945 no . 1_554
H14B H29B 2.6919 no . 3_554
H14C O4 3.3515 no . 1_554
H14C C16 3.1245 no . 1_554
H14C C19 3.1949 no . 1_554
H14C C21 3.5374 no . 1_554
H14C H21B 2.9602 no . 1_554
H14C H21B 3.2416 no . 3_554
H14C H21C 3.5571 no . 3_554
H14C H27C 3.4631 no . 8_555
H14C H29B 3.4921 no . 1_554
H14C H35 2.9615 no . .
H14C H41A 3.5817 no . .
H15A C32 3.3547 no . 8_556
H15A C33 3.5166 no . 8_556
H15A C37 3.1155 no . .
H15A C38 3.0281 no . .
H15A H32A 3.3630 no . 8_556
H15A H32B 2.7527 no . 8_556
H15A H33C 2.8783 no . 8_556
H15A H37 2.9329 no . .
H15A H38 2.7675 no . .
H15B O1 2.7552 no . 4_555
H15B C27 3.5907 no . 8_556
H15B C32 3.0923 no . 8_556
H15B C33 2.7367 no . 8_556
H15B H7B 2.9745 no . 4_555
H15B H8A 3.4368 no . 4_555
H15B H27B 3.3760 no . 8_556
H15B H27C 3.1238 no . 8_556
H15B H32A 3.5045 no . 8_556
H15B H32B 2.5689 no . 8_556
H15B H33B 2.7571 no . 8_556
H15B H33C 2.1538 no . 8_556
H18 C7 3.5428 no . 4_555
H18 H7A 3.4811 no . 4_555
H18 H7B 2.8922 no . 4_555
H18 H24B 2.8240 no . 5_556
H18 H26B 3.1149 no . 5_556
H21A C32 3.4676 no . 8_556
H21A C38 3.2126 no . .
H21A H27A 3.4025 no . 8_556
H21A H30A 3.5443 no . 8_556
H21A H32B 3.1891 no . 6_556
H21A H32B 2.5062 no . 8_556
H21A H38 2.2897 no . .
H21B C14 3.3334 no . 1_556
H21B C27 3.2385 no . 8_556
H21B C41 3.3344 no . 1_556
H21B H14A 3.0113 no . 1_556
H21B H14A 2.8091 no . 3_556
H21B H14B 3.5088 no . 1_556
H21B H14B 3.4268 no . 3_556
H21B H14C 2.9602 no . 1_556
H21B H14C 3.2416 no . 3_556
H21B H27A 3.4991 no . 6_556
H21B H27A 2.7180 no . 8_556
H21B H27C 2.8708 no . 8_556
H21B H41A 2.6033 no . 1_556
H21B H41B 3.4156 no . 1_556
H21C C27 3.1755 no . 6_556
H21C H14A 3.5088 no . 1_556
H21C H14C 3.5571 no . 3_556
H21C H27A 2.6588 no . 6_556
H21C H27C 2.8233 no . 6_556
H21C H30A 3.5652 no . 6_556
H21C H32B 2.8277 no . 6_556
H21C H38 3.1732 no . .
H21C H41A 3.3214 no . 1_556
H22A C40 3.3105 no . 6_455
H22A H40 2.6264 no . 6_455
H22B C31 3.1082 no . 1_554
H22B C32 3.0441 no . 1_554
H22B C39 3.5145 no . 6_455
H22B H31A 2.9407 no . 1_554
H22B H31B 2.8260 no . 1_554
H22B H32A 2.3043 no . 1_554
H22B H33A 3.4910 no . 1_554
H22B H39 2.8548 no . 6_455
H22B H40 3.0094 no . 6_455
H23A H25B 3.0638 no . 5_556
H23A H27B 3.0501 no . 5_556
H23A H28B 3.0358 no . 5_556
H23A H30B 2.7792 no . 5_556
H23A H33B 3.1574 no . 5_556
H23B C30 3.3868 no . 5_556
H23B C32 3.4691 no . 1_554
H23B C33 3.1991 no . 1_554
H23B C33 3.3000 no . 5_556
H23B H28B 3.4447 no . 5_556
H23B H29A 3.3728 no . 5_556
H23B H30B 2.5573 no . 5_556
H23B H31B 3.1614 no . 1_554
H23B H32A 3.0747 no . 1_554
H23B H33A 2.3907 no . 1_554
H23B H33A 3.1472 no . 5_556
H23B H33B 2.6026 no . 5_556
H23B H33C 3.5282 no . 1_554
H24A C34 3.3828 no . 6_455
H24A C39 3.4919 no . 6_455
H24A C40 3.3642 no . 6_455
H24A H7A 2.8941 no . 8_455
H24A H32A 2.8988 no . 1_554
H24A H33A 3.5979 no . 1_554
H24A H39 3.4840 no . 6_455
H24A H40 3.3497 no . 6_455
H24B C7 3.5538 no . 8_455
H24B C18 3.3528 no . 5_556
H24B C28 3.0723 no . 5_556
H24B C29 3.3187 no . 5_556
H24B H7A 2.9567 no . 8_455
H24B H7C 3.5042 no . 8_455
H24B H18 2.8240 no . 5_556
H24B H28B 2.4491 no . 5_556
H24B H29A 2.8094 no . 5_556
H24B H30B 3.3439 no . 5_556
H24B H33A 3.4891 no . 1_554
H25A C40 3.2392 no . 6_455
H25A C41 3.1233 no . 6_455
H25A H40 3.1873 no . 6_455
H25A H41A 3.5987 no . 6_455
H25A H41B 3.0088 no . 6_455
H25B H23A 3.0638 no . 5_556
H25B H25B 3.0258 no . 5_556
H25B H28B 2.6974 no . 5_556
H26A C8 3.3923 no . 8_455
H26A C34 3.3098 no . 6_455
H26A C35 3.3426 no . 6_455
H26A C40 3.1201 no . 6_455
H26A C41 2.9611 no . 6_455
H26A H7A 3.2076 no . 8_455
H26A H8A 2.8834 no . 8_455
H26A H8B 2.9601 no . 8_455
H26A H35 3.1308 no . 6_455
H26A H41A 2.8266 no . 6_455
H26A H41B 3.4457 no . 6_455
H26B O3 2.6929 no . 5_556
H26B C1 3.3034 no . 5_556
H26B C5 3.0918 no . 5_556
H26B C6 2.7467 no . 5_556
H26B C8 3.4963 no . 8_455
H26B C18 3.5719 no . 5_556
H26B H7A 3.0482 no . 8_455
H26B H8A 2.7340 no . 8_455
H26B H8B 3.4539 no . 8_455
H26B H18 3.1149 no . 5_556
H27A C21 3.4887 no . 6_456
H27A C41 3.1111 no . 6_455
H27A H21A 3.4025 no . 8_456
H27A H21B 3.4991 no . 6_456
H27A H21B 2.7180 no . 8_456
H27A H21C 2.6588 no . 6_456
H27A H41A 2.9520 no . 6_455
H27A H41B 2.9977 no . 6_455
H27B O1 3.4711 no . 5_556
H27B C1 3.1245 no . 5_556
H27B C2 3.0223 no . 5_556
H27B C3 3.2919 no . 5_556
H27B C6 3.4328 no . 5_556
H27B H7B 3.4268 no . 5_556
H27B H15B 3.3760 no . 8_456
H27B H23A 3.0501 no . 5_556
H27C O4 2.8381 no . 8_456
H27C C1 3.2876 no . 5_556
H27C C7 3.3227 no . 5_556
H27C C15 3.5214 no . 8_456
H27C H7B 2.7077 no . 5_556
H27C H7C 3.5611 no . 5_556
H27C H8A 3.0044 no . 8_455
H27C H14A 3.4754 no . 6_455
H27C H14C 3.4631 no . 8_455
H27C H15B 3.1238 no . 8_456
H27C H21B 2.8708 no . 8_456
H27C H21C 2.8233 no . 6_456
H28A H41B 3.5968 no . 6_455
H28B C23 3.3937 no . 5_556
H28B C24 3.0784 no . 5_556
H28B C25 3.2985 no . 5_556
H28B H23A 3.0358 no . 5_556
H28B H23B 3.4447 no . 5_556
H28B H24B 2.4491 no . 5_556
H28B H25B 2.6974 no . 5_556
H29A O2 3.1233 no . 1_556
H29A H14B 3.4913 no . 3_556
H29A H23B 3.3728 no . 5_556
H29A H24B 2.8094 no . 5_556
H29A H33A 3.4279 no . 5_557
H29B O2 3.4834 no . 1_556
H29B C14 3.5258 no . 1_556
H29B H14B 2.9945 no . 1_556
H29B H14B 2.6919 no . 3_556
H29B H14C 3.4921 no . 1_556
H30A H21A 3.5443 no . 8_456
H30A H21C 3.5652 no . 6_456
H30B C23 3.0855 no . 5_556
H30B H23A 2.7792 no . 5_556
H30B H23B 2.5573 no . 5_556
H30B H24B 3.3439 no . 5_556
H31A C9 3.5095 no . 1_556
H31A C10 3.3762 no . 1_556
H31A H11 3.5474 no . 1_556
H31A H22B 2.9407 no . 1_556
H31A H39 3.5151 no . 6_456
H31B O2 3.2800 no . 1_556
H31B C9 3.4285 no . 1_556
H31B C10 3.3378 no . 1_556
H31B C11 3.1710 no . 1_556
H31B C22 3.3282 no . 1_556
H31B C33 3.5653 no . 5_557
H31B H11 2.5821 no . 1_556
H31B H22B 2.8260 no . 1_556
H31B H23B 3.1614 no . 1_556
H31B H33A 2.8409 no . 5_557
H31B H33B 3.5627 no . 5_557
H32A C22 3.1624 no . 1_556
H32A C23 3.3895 no . 1_556
H32A C24 3.5401 no . 1_556
H32A C38 3.3508 no . 6_456
H32A C39 3.1157 no . 6_456
H32A H15A 3.3630 no . 8_456
H32A H15B 3.5045 no . 8_456
H32A H22B 2.3043 no . 1_556
H32A H23B 3.0747 no . 1_556
H32A H24A 2.8988 no . 1_556
H32A H38 3.1513 no . 6_456
H32A H39 2.7154 no . 6_456
H32B C15 3.0820 no . 8_456
H32B C21 3.4432 no . 6_456
H32B C38 3.5159 no . 6_456
H32B H15A 2.7527 no . 8_456
H32B H15B 2.5689 no . 8_456
H32B H21A 3.1891 no . 6_456
H32B H21A 2.5062 no . 8_456
H32B H21C 2.8277 no . 6_456
H32B H38 2.9265 no . 6_456
H32B H39 3.5512 no . 6_456
H33A C23 3.2649 no . 1_556
H33A C33 3.4078 no . 5_557
H33A H11 3.1847 no . 5_556
H33A H22B 3.4910 no . 1_556
H33A H23B 2.3907 no . 1_556
H33A H23B 3.1472 no . 5_556
H33A H24A 3.5979 no . 1_556
H33A H24B 3.4891 no . 1_556
H33A H29A 3.4279 no . 5_557
H33A H31B 2.8409 no . 5_557
H33A H33A 2.6587 no . 5_557
H33A H33B 3.3776 no . 5_557
H33B O1 3.1236 no . 5_556
H33B C11 3.4522 no . 5_556
H33B C23 3.2866 no . 5_556
H33B H11 2.5999 no . 5_556
H33B H15B 2.7571 no . 8_456
H33B H23A 3.1574 no . 5_556
H33B H23B 2.6026 no . 5_556
H33B H31B 3.5627 no . 5_557
H33B H33A 3.3776 no . 5_557
H33C O1 3.0622 no . 5_556
H33C O3 3.3545 no . 8_456
H33C C7 3.4558 no . 8_456
H33C C8 3.5926 no . 5_556
H33C C15 2.8739 no . 8_456
H33C H7A 3.5883 no . 8_456
H33C H7C 2.5551 no . 8_456
H33C H8A 3.5069 no . 5_556
H33C H11 3.3007 no . 5_556
H33C H15A 2.8783 no . 8_456
H33C H15B 2.1538 no . 8_456
H33C H23B 3.5282 no . 1_556
H35 C12 3.0951 no . .
H35 C14 2.9306 no . .
H35 H8B 2.7659 no . .
H35 H8B 2.7659 no . 3_555
H35 H14A 2.4096 no . .
H35 H14A 2.4096 no . 3_555
H35 H14C 2.9615 no . .
H35 H14C 2.9615 no . 3_555
H35 H26A 3.1308 no . 6_555
H35 H26A 3.1308 no . 8_555
H36 C9 2.9860 no . .
H36 C9 2.9860 no . 3_555
H36 C10 3.1517 no . .
H36 C10 3.1517 no . 3_555
H36 C12 2.9470 no . .
H36 C13 3.2048 no . .
H36 H8B 2.7985 no . .
H36 H8B 2.7985 no . 3_555
H37 C16 3.0544 no . .
H37 C16 3.0544 no . 3_555
H37 C17 3.1971 no . .
H37 C17 3.1971 no . 3_555
H37 C19 3.0151 no . .
H37 C20 3.2307 no . .
H37 H15A 2.9329 no . .
H37 H15A 2.9329 no . 3_555
H38 C16 3.5965 no . .
H38 C16 3.5965 no . 3_555
H38 C19 3.0581 no . .
H38 C21 2.9391 no . .
H38 C32 3.5079 no . 6_556
H38 C32 3.5079 no . 8_556
H38 H15A 2.7675 no . .
H38 H15A 2.7675 no . 3_555
H38 H21A 2.2897 no . .
H38 H21A 2.2897 no . 3_555
H38 H21C 3.1732 no . .
H38 H21C 3.1732 no . 3_555
H38 H32A 3.1513 no . 6_556
H38 H32A 3.1513 no . 8_556
H38 H32B 2.9265 no . 6_556
H38 H32B 2.9265 no . 8_556
H39 C32 3.5123 no . 6_556
H39 C32 3.5123 no . 8_556
H39 H13 3.5767 no . 6_555
H39 H22B 2.8548 no . 6_555
H39 H22B 2.8548 no . 8_555
H39 H24A 3.4840 no . 6_555
H39 H24A 3.4840 no . 8_555
H39 H31A 3.5151 no . 6_556
H39 H31A 3.5151 no . 8_556
H39 H32A 2.7154 no . 6_556
H39 H32A 2.7154 no . 8_556
H39 H32B 3.5512 no . 6_556
H39 H32B 3.5512 no . 8_556
H40 C22 3.2736 no . 6_555
H40 C22 3.2736 no . 8_555
H40 H13 2.7743 no . 6_555
H40 H22A 2.6264 no . 6_555
H40 H22A 2.6264 no . 8_555
H40 H22B 3.0094 no . 6_555
H40 H22B 3.0094 no . 8_555
H40 H24A 3.3497 no . 6_555
H40 H24A 3.3497 no . 8_555
H40 H25A 3.1873 no . 6_555
H40 H25A 3.1873 no . 8_555
H41A C21 3.3856 no . 1_554
H41A C26 3.5120 no . 6_555
H41A C26 3.5120 no . 8_555
H41A C27 3.5105 no . 6_555
H41A C27 3.5105 no . 8_555
H41A H14A 3.0707 no . .
H41A H14A 3.0707 no . 3_555
H41A H14C 3.5817 no . .
H41A H14C 3.5817 no . 3_555
H41A H21B 2.6033 no . 1_554
H41A H21B 2.6033 no . 3_554
H41A H21C 3.3214 no . 1_554
H41A H21C 3.3214 no . 3_554
H41A H25A 3.5987 no . 6_555
H41A H25A 3.5987 no . 8_555
H41A H26A 2.8266 no . 6_555
H41A H26A 2.8266 no . 8_555
H41A H27A 2.9520 no . 6_555
H41A H27A 2.9520 no . 8_555
H41B H21B 3.4156 no . 1_554
H41B H21B 3.4156 no . 3_554
H41B H25A 3.0088 no . 6_555
H41B H25A 3.0088 no . 8_555
H41B H26A 3.4457 no . 6_555
H41B H26A 3.4457 no . 8_555
H41B H27A 2.9977 no . 6_555
H41B H27A 2.9977 no . 8_555
H41B H28A 3.5968 no . 6_555
H41B H28A 3.5968 no . 8_555

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

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

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

data_RO
_database_code_depnum_ccdc_archive 'CCDC 958847'
_audit_update_record             
;
2013-09-02 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H96 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         993.41

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8462(4)
_cell_length_b                   25.7060(8)
_cell_length_c                   18.2551(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.941(7)
_cell_angle_gamma                90
_cell_volume                     6014.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176

_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean 10.000

_diffrn_reflns_number            47235
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

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

_reflns_number_total             10607
_reflns_number_gt                7673
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1444
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_number_reflns         10607
_refine_ls_number_parameters     676
_refine_ls_number_restraints     14
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0681P)²+1.6119P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C44 0.8048(2) 0.00501(10) 0.89005(14) 0.0643(6) Uani d . 1.0 A .
H H44A 0.8133 -0.001 0.8383 0.077 Uiso calc R 1.0 . .
H H44B 0.75 0.0307 0.8935 0.077 Uiso calc R 1.0 . .
C C45 0.7697(3) -0.04573(12) 0.92437(17) 0.0819(8) Uani d U 1.0 . .
H H45A 0.7032 -0.0551 0.8994 0.098 Uiso calc PR 0.634(7) A 1
H H45B 0.8192 -0.0724 0.9125 0.098 Uiso calc PR 0.634(7) A 1
H H45C 0.8286 -0.0693 0.93 0.098 Uiso d PR 0.366(7) A 2
H H45D 0.7467 -0.0385 0.9729 0.098 Uiso d PR 0.366(7) A 2
C C46A 0.7571(4) -0.0493(2) 1.0034(3) 0.0935(19) Uani d PU 0.634(7) A 1
H H46A 0.7104 -0.0226 1.0176 0.14 Uiso calc PR 0.634(7) A 1
H H46B 0.8238 -0.045 1.0299 0.14 Uiso calc PR 0.634(7) A 1
H H46C 0.729 -0.0828 1.0146 0.14 Uiso calc PR 0.634(7) A 1
C C46B 0.6866(8) -0.0701(3) 0.8807(6) 0.105(4) Uani d PU 0.366(7) A 2
H H46D 0.6578 -0.0978 0.9082 0.157 Uiso calc PR 0.366(7) A 2
H H46E 0.713 -0.084 0.8368 0.157 Uiso calc PR 0.366(7) A 2
H H46F 0.6332 -0.045 0.8679 0.157 Uiso calc PR 0.366(7) A 2
O O1 1.15735(11) 0.07248(5) 0.50247(7) 0.0442(3) Uani d . 1.0 . .
C C14 0.62440(14) 0.19634(7) 0.78489(9) 0.0356(4) Uani d . 1.0 . .
H H14 0.6049 0.2256 0.8156 0.043 Uiso calc R 1.0 . .
C C4 1.18242(15) 0.08038(7) 0.63348(11) 0.0394(4) Uani d . 1.0 . .
C C1 0.97838(15) 0.11756(7) 0.63611(10) 0.0366(4) Uani d . 1.0 . .
H H1 0.9103 0.1297 0.6373 0.044 Uiso calc R 1.0 . .
C C27 0.76402(15) 0.14364(7) 0.50449(9) 0.0353(4) Uani d . 1.0 . .
H H27 0.7436 0.1093 0.5104 0.042 Uiso calc R 1.0 . .
C C6 1.03902(15) 0.11207(7) 0.70217(10) 0.0367(4) Uani d . 1.0 . .
C C23 0.72148(16) 0.23362(7) 0.49606(9) 0.0362(4) Uani d . 1.0 . .
C C26 0.86972(15) 0.15413(7) 0.49723(9) 0.0340(4) Uani d . 1.0 . .
C C22 0.68817(15) 0.18219(7) 0.50331(9) 0.0343(4) Uani d . 1.0 . .
C C11 0.77851(15) 0.25180(7) 0.75758(9) 0.0362(4) Uani d . 1.0 . .
C C5 1.14031(15) 0.09301(7) 0.69941(10) 0.0378(4) Uani d . 1.0 . .
C C24 0.82471(16) 0.24651(7) 0.48591(10) 0.0369(4) Uani d . 1.0 . .
C C13 0.81134(14) 0.16162(7) 0.77861(9) 0.0345(4) Uani d . 1.0 . .
H H13 0.7867 0.1283 0.7869 0.041 Uiso calc R 1.0 . .
C C28 0.95224(15) 0.11181(7) 0.49557(10) 0.0374(4) Uani d . 1.0 . .
H H28 1.0014 0.1237 0.4604 0.045 Uiso calc R 1.0 . .
C C8 0.91780(15) 0.16841(7) 0.77116(9) 0.0355(4) Uani d . 1.0 . .
C C10 0.88345(15) 0.26086(7) 0.74682(9) 0.0373(4) Uani d . 1.0 . .
C C7 0.99663(15) 0.12420(7) 0.77638(10) 0.0383(4) Uani d . 1.0 . .
H H7 1.056 0.1364 0.8084 0.046 Uiso calc R 1.0 . .
C C19 0.53330(15) 0.19027(7) 0.58022(10) 0.0367(4) Uani d . 1.0 . .
C C9 0.95178(15) 0.21897(7) 0.75698(9) 0.0365(4) Uani d . 1.0 . .
C C17 0.39263(15) 0.22586(8) 0.64793(11) 0.0434(5) Uani d . 1.0 . .
C C12 0.73998(15) 0.20275(7) 0.77419(9) 0.0348(4) Uani d . 1.0 . .
C C20 0.59376(15) 0.18571(7) 0.64619(10) 0.0368(4) Uani d . 1.0 . .
H H20 0.6605 0.1717 0.6456 0.044 Uiso calc R 1.0 . .
C C16 0.45665(15) 0.22067(8) 0.71213(10) 0.0393(4) Uani d . 1.0 . .
C C21 0.57266(15) 0.17137(7) 0.50824(10) 0.0367(4) Uani d . 1.0 . .
H H21 0.5359 0.1919 0.4693 0.044 Uiso calc R 1.0 . .
C C25 0.89750(15) 0.20591(7) 0.48799(9) 0.0364(4) Uani d . 1.0 . .
C C15 0.55795(15) 0.20129(7) 0.71273(10) 0.0362(4) Uani d . 1.0 . .
C C3 1.11872(15) 0.08676(7) 0.56908(10) 0.0380(4) Uani d . 1.0 . .
C C2 1.01643(15) 0.10542(7) 0.56877(10) 0.0364(4) Uani d . 1.0 . .
C C18 0.43363(15) 0.21101(8) 0.58225(10) 0.0401(5) Uani d . 1.0 . .
C C37 0.37481(18) 0.26447(9) 0.48194(11) 0.0519(5) Uani d . 1.0 . .
H H37A 0.3499 0.2908 0.5136 0.078 Uiso calc R 1.0 . .
H H37B 0.332 0.2639 0.4367 0.078 Uiso calc R 1.0 . .
H H37C 0.4457 0.2719 0.4719 0.078 Uiso calc R 1.0 . .
C C33 0.92102(18) 0.31296(8) 0.72118(12) 0.0505(5) Uani d . 1.0 . .
H H33A 0.9415 0.3342 0.763 0.076 Uiso calc R 1.0 . .
H H33B 0.8658 0.3299 0.6922 0.076 Uiso calc R 1.0 . .
H H33C 0.9796 0.308 0.692 0.076 Uiso calc R 1.0 . .
C C29 1.21944(19) 0.11246(9) 0.47291(13) 0.0562(6) Uani d . 1.0 . .
H H29A 1.1772 0.1428 0.4629 0.084 Uiso calc R 1.0 . .
H H29B 1.2466 0.1004 0.4282 0.084 Uiso calc R 1.0 . .
H H29C 1.2762 0.121 0.5078 0.084 Uiso calc R 1.0 . .
C C39 0.85650(18) 0.30133(8) 0.46751(12) 0.0486(5) Uani d . 1.0 . .
H H39A 0.883 0.3187 0.5115 0.073 Uiso calc R 1.0 . .
H H39B 0.797 0.3199 0.4462 0.073 Uiso calc R 1.0 . .
H H39C 0.9097 0.3002 0.4331 0.073 Uiso calc R 1.0 . .
C C30 1.29214(16) 0.05953(9) 0.63196(12) 0.0487(5) Uani d . 1.0 . .
H H30A 1.2968 0.0376 0.5898 0.073 Uiso calc R 1.0 . .
H H30B 1.3093 0.0398 0.6758 0.073 Uiso calc R 1.0 . .
H H30C 1.3401 0.088 0.6294 0.073 Uiso calc R 1.0 . .
C C40 1.0614(2) 0.23638(10) 0.53697(13) 0.0622(7) Uani d . 1.0 . .
H H40A 1.0318 0.2682 0.5535 0.093 Uiso calc R 1.0 . .
H H40B 1.1315 0.2426 0.5241 0.093 Uiso calc R 1.0 . .
H H40C 1.062 0.211 0.5755 0.093 Uiso calc R 1.0 . .
C C32 1.10977(18) 0.24924(10) 0.81419(12) 0.0568(6) Uani d . 1.0 . .
H H32A 1.0829 0.2836 0.8215 0.085 Uiso calc R 1.0 . .
H H32B 1.1833 0.2512 0.8083 0.085 Uiso calc R 1.0 . .
H H32C 1.0977 0.228 0.856 0.085 Uiso calc R 1.0 . .
C C31 1.27469(18) 0.12303(10) 0.78447(13) 0.0590(6) Uani d . 1.0 . .
H H31A 1.322 0.126 0.7462 0.089 Uiso calc R 1.0 . .
H H31B 1.3129 0.1137 0.8296 0.089 Uiso calc R 1.0 . .
H H31C 1.2402 0.1557 0.7905 0.089 Uiso calc R 1.0 . .
C C35 0.41994(19) 0.28779(9) 0.79505(12) 0.0540(6) Uani d . 1.0 . .
H H35A 0.4913 0.2987 0.8027 0.081 Uiso calc R 1.0 . .
H H35B 0.3843 0.2945 0.8386 0.081 Uiso calc R 1.0 . .
H H35C 0.3867 0.3067 0.7546 0.081 Uiso calc R 1.0 . .
C C38 0.65032(19) 0.30504(8) 0.55871(12) 0.0535(6) Uani d . 1.0 . .
H H38A 0.6364 0.2842 0.6005 0.08 Uiso calc R 1.0 . .
H H38B 0.5988 0.332 0.5524 0.08 Uiso calc R 1.0 . .
H H38C 0.7183 0.3204 0.5662 0.08 Uiso calc R 1.0 . .
C C34 0.71166(19) 0.32634(9) 0.81170(13) 0.0581(6) Uani d . 1.0 . .
H H34A 0.6865 0.3078 0.8526 0.087 Uiso calc R 1.0 . .
H H34B 0.6686 0.3563 0.8011 0.087 Uiso calc R 1.0 . .
H H34C 0.7823 0.3373 0.8236 0.087 Uiso calc R 1.0 . .
C C36 0.28114(17) 0.24399(12) 0.64938(12) 0.0633(7) Uani d . 1.0 . .
H H36A 0.2632 0.2472 0.6994 0.095 Uiso calc R 1.0 . .
H H36B 0.2357 0.2192 0.6243 0.095 Uiso calc R 1.0 . .
H H36C 0.2735 0.2771 0.6254 0.095 Uiso calc R 1.0 . .
C C47 0.59387(15) 0.14663(7) 0.82518(10) 0.0382(4) Uani d . 1.0 . .
H H47A 0.5184 0.1437 0.8215 0.046 Uiso calc R 1.0 . .
H H47B 0.6214 0.1169 0.8002 0.046 Uiso calc R 1.0 . .
C C48 0.63194(16) 0.14409(8) 0.90571(10) 0.0418(5) Uani d . 1.0 . .
H H48A 0.7068 0.1386 0.9094 0.05 Uiso calc R 1.0 . .
H H48B 0.6182 0.1772 0.9287 0.05 Uiso calc R 1.0 . .
C C41 0.95826(17) 0.07402(8) 0.81060(10) 0.0428(5) Uani d . 1.0 . .
H H41A 0.8942 0.0632 0.7836 0.051 Uiso calc R 1.0 . .
H H41B 1.0098 0.047 0.8049 0.051 Uiso calc R 1.0 . .
C C59 0.91051(17) 0.05914(7) 0.46640(11) 0.0433(5) Uani d . 1.0 . .
H H59A 0.9668 0.034 0.4701 0.052 Uiso calc R 1.0 . .
H H59B 0.8569 0.0472 0.4973 0.052 Uiso calc R 1.0 . .
C C60 0.86514(17) 0.06110(8) 0.38686(11) 0.0465(5) Uani d . 1.0 . .
H H60A 0.8289 0.0287 0.3756 0.056 Uiso calc R 1.0 . .
H H60B 0.8141 0.0889 0.3822 0.056 Uiso calc R 1.0 . .
C C53 0.53837(16) 0.11457(8) 0.49547(11) 0.0434(5) Uani d . 1.0 . .
H H53A 0.5867 0.0921 0.5237 0.052 Uiso calc R 1.0 . .
H H53B 0.4701 0.11 0.5142 0.052 Uiso calc R 1.0 . .
C C61 0.94485(18) 0.06962(10) 0.33089(11) 0.0543(6) Uani d . 1.0 . .
H H61A 0.9953 0.0415 0.3346 0.065 Uiso calc R 1.0 . .
H H61B 0.9819 0.1018 0.3422 0.065 Uiso calc R 1.0 . .
C C49 0.58021(18) 0.10103(9) 0.94695(11) 0.0499(5) Uani d . 1.0 . .
H H49A 0.5912 0.0683 0.9223 0.06 Uiso calc R 1.0 . .
H H49B 0.5056 0.1074 0.9447 0.06 Uiso calc R 1.0 . .
C C54 0.5329(2) 0.09724(9) 0.41643(12) 0.0550(6) Uani d . 1.0 . .
H H54A 0.6029 0.0962 0.3997 0.066 Uiso calc R 1.0 . .
H H54B 0.4931 0.1225 0.3866 0.066 Uiso calc R 1.0 . .
C C62 0.89679(19) 0.07220(9) 0.25275(11) 0.0550(6) Uani d . 1.0 . .
H H62A 0.8413 0.0979 0.2506 0.066 Uiso calc R 1.0 . .
H H62B 0.8655 0.0387 0.2402 0.066 Uiso calc R 1.0 . .
C C42 0.93802(19) 0.07834(9) 0.89167(11) 0.0503(5) Uani d . 1.0 A .
H H42A 1.0009 0.0906 0.9186 0.06 Uiso calc R 1.0 . .
H H42B 0.8837 0.104 0.8973 0.06 Uiso calc R 1.0 . .
C C63 0.9726(2) 0.08589(11) 0.19547(12) 0.0637(7) Uani d . 1.0 . .
H H63A 1.0238 0.0583 0.1933 0.076 Uiso calc R 1.0 . .
H H63B 1.0093 0.1176 0.2101 0.076 Uiso calc R 1.0 . .
C C55 0.4821(2) 0.04317(9) 0.40557(12) 0.0586(6) Uani d . 1.0 . .
H H55A 0.5291 0.0171 0.4274 0.07 Uiso calc R 1.0 . .
H H55B 0.4185 0.0422 0.4314 0.07 Uiso calc R 1.0 . .
C C43 0.9052(2) 0.02710(9) 0.92487(12) 0.0568(6) Uani d . 1.0 . .
H H43A 0.9604 0.0018 0.9203 0.068 Uiso calc R 1.0 A .
H H43B 0.8974 0.0323 0.9768 0.068 Uiso calc R 1.0 . .
C C56 0.4566(3) 0.02961(10) 0.32746(14) 0.0762(8) Uani d . 1.0 . .
H H56A 0.5207 0.0289 0.3024 0.091 Uiso calc R 1.0 . .
H H56B 0.4128 0.0568 0.3051 0.091 Uiso calc R 1.0 . .
C C57 0.4016(3) -0.02187(11) 0.31551(17) 0.0917(10) Uani d . 1.0 . .
H H57A 0.3985 -0.0297 0.2634 0.11 Uiso calc R 1.0 . .
H H57B 0.4439 -0.0486 0.3405 0.11 Uiso calc R 1.0 . .
C C64 0.9183(2) 0.09350(13) 0.11952(13) 0.0792(8) Uani d . 1.0 . .
H H64A 0.8814 0.0623 0.1048 0.119 Uiso calc R 1.0 . .
H H64B 0.9694 0.1011 0.085 0.119 Uiso calc R 1.0 . .
H H64C 0.8699 0.1219 0.1207 0.119 Uiso calc R 1.0 . .
C C50 0.6201(2) 0.09599(12) 1.02703(13) 0.0702(7) Uani d . 1.0 . .
H H50A 0.6935 0.0868 1.0291 0.084 Uiso calc R 1.0 . .
H H50B 0.6143 0.1296 1.0507 0.084 Uiso calc R 1.0 . .
C C51 0.5636(3) 0.05648(17) 1.06923(17) 0.1182(14) Uani d . 1.0 . .
H H51A 0.5698 0.0228 1.046 0.142 Uiso calc R 1.0 . .
H H51B 0.4901 0.0655 1.0672 0.142 Uiso calc R 1.0 . .
C C58 0.2926(3) -0.02570(13) 0.34092(19) 0.0977(11) Uani d . 1.0 . .
H H58A 0.2949 -0.0218 0.3933 0.147 Uiso calc R 1.0 . .
H H58B 0.2634 -0.059 0.3274 0.147 Uiso calc R 1.0 . .
H H58C 0.25 0.0013 0.3182 0.147 Uiso calc R 1.0 . .
C C52 0.6048(4) 0.0523(2) 1.14972(19) 0.163(2) Uani d . 1.0 . .
H H52A 0.6675 0.0319 1.1531 0.244 Uiso calc R 1.0 . .
H H52B 0.5532 0.0359 1.1776 0.244 Uiso calc R 1.0 . .
H H52C 0.6194 0.0865 1.169 0.244 Uiso calc R 1.0 . .
O O5 0.41628(11) 0.23341(6) 0.77909(7) 0.0444(3) Uani d . 1.0 . .
O O2 1.19848(11) 0.08364(5) 0.76519(7) 0.0447(3) Uani d . 1.0 . .
O O8 1.00032(11) 0.21754(5) 0.47433(7) 0.0448(3) Uani d . 1.0 . .
O O3 1.05793(10) 0.22676(5) 0.74949(7) 0.0428(3) Uani d . 1.0 . .
O O7 0.64648(11) 0.27285(5) 0.49410(7) 0.0429(3) Uani d . 1.0 . .
O O6 0.37013(11) 0.21467(6) 0.51717(7) 0.0468(4) Uani d . 1.0 . .
O O4 0.70826(11) 0.29306(5) 0.74893(7) 0.0435(3) Uani d . 1.0 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C44 C43 . 1.509(4) ?
C44 C45 . 1.529(4) ?
C45 C46B . 1.432(9) ?
C45 C46A . 1.466(5) ?
O1 C3 . 1.394(2) ?
O1 C29 . 1.429(2) ?
C14 C12 . 1.520(3) ?
C14 C15 . 1.525(2) ?
C14 C47 . 1.539(3) ?
C4 C5 . 1.391(3) ?
C4 C3 . 1.395(3) ?
C4 C30 . 1.510(3) ?
C1 C2 . 1.389(3) ?
C1 C6 . 1.397(3) ?
C27 C22 . 1.389(3) ?
C27 C26 . 1.400(3) ?
C6 C5 . 1.394(3) ?
C6 C7 . 1.527(3) ?
C23 C24 . 1.392(3) ?
C23 O7 . 1.394(2) ?
C23 C22 . 1.399(3) ?
C26 C25 . 1.391(3) ?
C26 C28 . 1.521(3) ?
C22 C21 . 1.518(3) ?
C11 C12 . 1.396(3) ?
C11 O4 . 1.395(2) ?
C11 C10 . 1.395(3) ?
C5 O2 . 1.391(2) ?
C24 C25 . 1.400(3) ?
C24 C39 . 1.511(3) ?
C13 C8 . 1.395(3) ?
C13 C12 . 1.398(3) ?
C28 C2 . 1.530(2) ?
C28 C59 . 1.538(3) ?
C8 C9 . 1.401(3) ?
C8 C7 . 1.521(3) ?
C10 C9 . 1.394(3) ?
C10 C33 . 1.509(3) ?
C7 C41 . 1.529(3) ?
C19 C18 . 1.390(3) ?
C19 C20 . 1.392(2) ?
C19 C21 . 1.520(3) ?
C9 O3 . 1.394(2) ?
C17 C16 . 1.391(3) ?
C17 C18 . 1.395(3) ?
C17 C36 . 1.508(3) ?
C20 C15 . 1.387(3) ?
C16 C15 . 1.393(3) ?
C16 O5 . 1.399(2) ?
C21 C53 . 1.538(3) ?
C25 O8 . 1.393(2) ?
C3 C2 . 1.398(3) ?
C18 O6 . 1.397(2) ?
C37 O6 . 1.436(3) ?
C40 O8 . 1.426(2) ?
C32 O3 . 1.437(2) ?
C31 O2 . 1.435(3) ?
C35 O5 . 1.428(3) ?
C38 O7 . 1.439(2) ?
C34 O4 . 1.428(2) ?
C47 C48 . 1.518(3) ?
C48 C49 . 1.517(3) ?
C41 C42 . 1.524(3) ?
C59 C60 . 1.528(3) ?
C60 C61 . 1.511(3) ?
C53 C54 . 1.507(3) ?
C61 C62 . 1.516(3) ?
C49 C50 . 1.521(3) ?
C54 C55 . 1.543(3) ?
C62 C63 . 1.518(3) ?
C42 C43 . 1.522(3) ?
C63 C64 . 1.521(3) ?
C55 C56 . 1.482(3) ?
C56 C57 . 1.509(4) ?
C57 C58 . 1.509(5) ?
C50 C51 . 1.493(4) ?
C51 C52 . 1.531(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C43 C44 C45 . . 114.6(2) ?
C46B C45 C46A . . 113.1(5) ?
C46B C45 C44 . . 112.0(4) ?
C46A C45 C44 . . 120.8(3) ?
C3 O1 C29 . . 112.42(15) ?
C12 C14 C15 . . 111.95(15) ?
C12 C14 C47 . . 115.77(15) ?
C15 C14 C47 . . 109.64(15) ?
C5 C4 C3 . . 117.45(18) ?
C5 C4 C30 . . 121.17(17) ?
C3 C4 C30 . . 121.37(18) ?
C2 C1 C6 . . 122.13(18) ?
C22 C27 C26 . . 123.04(17) ?
C5 C6 C1 . . 118.08(17) ?
C5 C6 C7 . . 119.63(16) ?
C1 C6 C7 . . 122.25(17) ?
C24 C23 O7 . . 119.19(16) ?
C24 C23 C22 . . 122.57(18) ?
O7 C23 C22 . . 118.10(17) ?
C25 C26 C27 . . 117.03(17) ?
C25 C26 C28 . . 119.81(17) ?
C27 C26 C28 . . 123.11(16) ?
C27 C22 C23 . . 117.20(17) ?
C27 C22 C21 . . 123.76(16) ?
C23 C22 C21 . . 119.03(17) ?
C12 C11 O4 . . 118.38(17) ?
C12 C11 C10 . . 122.82(18) ?
O4 C11 C10 . . 118.76(17) ?
C4 C5 O2 . . 119.25(17) ?
C4 C5 C6 . . 122.17(17) ?
O2 C5 C6 . . 118.48(17) ?
C23 C24 C25 . . 117.36(17) ?
C23 C24 C39 . . 121.75(18) ?
C25 C24 C39 . . 120.72(18) ?
C8 C13 C12 . . 122.91(17) ?
C26 C28 C2 . . 113.20(15) ?
C26 C28 C59 . . 114.20(16) ?
C2 C28 C59 . . 111.23(15) ?
C13 C8 C9 . . 117.01(18) ?
C13 C8 C7 . . 123.62(17) ?
C9 C8 C7 . . 119.36(17) ?
C9 C10 C11 . . 117.27(17) ?
C9 C10 C33 . . 121.01(18) ?
C11 C10 C33 . . 121.64(18) ?
C8 C7 C6 . . 111.94(15) ?
C8 C7 C41 . . 115.08(16) ?
C6 C7 C41 . . 109.56(16) ?
C18 C19 C20 . . 117.99(17) ?
C18 C19 C21 . . 120.50(16) ?
C20 C19 C21 . . 121.47(17) ?
C10 C9 O3 . . 119.17(17) ?
C10 C9 C8 . . 122.69(18) ?
O3 C9 C8 . . 118.07(17) ?
C16 C17 C18 . . 117.49(18) ?
C16 C17 C36 . . 121.46(18) ?
C18 C17 C36 . . 120.97(18) ?
C11 C12 C13 . . 117.05(18) ?
C11 C12 C14 . . 119.34(17) ?
C13 C12 C14 . . 123.59(17) ?
C15 C20 C19 . . 122.29(18) ?
C17 C16 C15 . . 122.61(18) ?
C17 C16 O5 . . 118.72(18) ?
C15 C16 O5 . . 118.62(16) ?
C22 C21 C19 . . 112.17(14) ?
C22 C21 C53 . . 115.82(16) ?
C19 C21 C53 . . 109.00(15) ?
C26 C25 O8 . . 118.76(17) ?
C26 C25 C24 . . 122.69(18) ?
O8 C25 C24 . . 118.34(16) ?
C20 C15 C16 . . 117.53(17) ?
C20 C15 C14 . . 122.19(17) ?
C16 C15 C14 . . 120.26(16) ?
O1 C3 C4 . . 118.74(17) ?
O1 C3 C2 . . 118.53(16) ?
C4 C3 C2 . . 122.71(17) ?
C1 C2 C3 . . 117.45(17) ?
C1 C2 C28 . . 123.19(17) ?
C3 C2 C28 . . 119.36(16) ?
C19 C18 C17 . . 122.05(17) ?
C19 C18 O6 . . 119.22(17) ?
C17 C18 O6 . . 118.65(18) ?
C48 C47 C14 . . 115.01(15) ?
C49 C48 C47 . . 112.89(17) ?
C42 C41 C7 . . 114.61(17) ?
C60 C59 C28 . . 113.66(16) ?
C61 C60 C59 . . 114.55(18) ?
C54 C53 C21 . . 114.82(17) ?
C60 C61 C62 . . 113.05(19) ?
C48 C49 C50 . . 114.14(19) ?
C53 C54 C55 . . 112.38(19) ?
C61 C62 C63 . . 114.8(2) ?
C43 C42 C41 . . 113.21(18) ?
C62 C63 C64 . . 112.5(2) ?
C56 C55 C54 . . 113.5(2) ?
C44 C43 C42 . . 114.22(19) ?
C55 C56 C57 . . 114.6(2) ?
C58 C57 C56 . . 116.6(3) ?
C51 C50 C49 . . 114.2(2) ?
C50 C51 C52 . . 113.3(3) ?
C16 O5 C35 . . 113.47(15) ?
C5 O2 C31 . . 113.98(15) ?
C25 O8 C40 . . 113.90(16) ?
C9 O3 C32 . . 112.23(15) ?
C23 O7 C38 . . 114.23(15) ?
C18 O6 C37 . . 113.64(15) ?
C11 O4 C34 . . 112.39(15) ?

