# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_ab-bta-6
_database_code_depnum_ccdc_archive 'CCDC 1491733'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_chemical_formula_moiety         'C48 H75 N3 O9'
_chemical_formula_sum            'C48 H75 N3 O9'
_chemical_formula_weight         838.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.0223(3)
_cell_length_b                   15.7744(4)
_cell_length_c                   15.9080(4)
_cell_angle_alpha                61.685(2)
_cell_angle_beta                 76.210(2)
_cell_angle_gamma                82.022(2)
_cell_volume                     2578.19(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9464
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      65.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            72738
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.331
_diffrn_reflns_theta_max         66.883
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             17448
_reflns_number_gt                15515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.910
_reflns_Friedel_fraction_full    0.916

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+0.1928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 6760 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17448
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.033

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5691(2) 0.75012(15) 0.39852(16) 0.0560(5) Uani 1 1 d . . . . .
O2 O 0.23773(19) 0.87317(17) 0.2929(2) 0.0632(6) Uani 1 1 d . . . . .
O3 O 0.28211(18) 0.74780(16) 0.25902(18) 0.0569(5) Uani 1 1 d . . . . .
O4 O 0.7285(2) 0.31871(15) 0.64326(16) 0.0611(6) Uani 1 1 d . . . . .
O5 O 0.5308(2) 0.3425(2) 0.92612(16) 0.0800(9) Uani 1 1 d . . . . .
O6 O 0.46573(19) 0.45522(16) 0.79534(15) 0.0533(5) Uani 1 1 d . . . . .
O7 O 0.5923(2) 0.44843(15) 0.23845(15) 0.0536(5) Uani 1 1 d . . . . .
O8 O 0.4469(2) 0.1453(2) 0.35799(19) 0.0759(8) Uani 1 1 d . . . . .
O9 O 0.4574(2) 0.17185(17) 0.48138(16) 0.0587(6) Uani 1 1 d . . . . .
O10 O 0.2952(2) 0.69610(15) 0.49507(16) 0.0573(6) Uani 1 1 d . . . . .
O11 O 0.56124(16) 0.80842(14) 0.57204(15) 0.0445(4) Uani 1 1 d . . . . .
O12 O 0.60309(18) 0.64957(15) 0.63476(18) 0.0555(5) Uani 1 1 d . . . . .
O13 O 0.4492(2) 0.26620(16) 0.75033(16) 0.0645(6) Uani 1 1 d . . . . .
O14 O 0.7604(2) 0.0850(2) 0.6912(2) 0.0790(8) Uani 1 1 d . . . . .
O15 O 0.7041(2) 0.16673(17) 0.54834(19) 0.0642(6) Uani 1 1 d . . . . .
O16 O 0.3209(2) 0.38758(15) 0.34240(16) 0.0597(6) Uani 1 1 d . . . . .
O17 O 0.49975(16) 0.59789(15) 0.04276(14) 0.0473(5) Uani 1 1 d . . . . .
O18 O 0.49468(17) 0.67302(15) 0.13422(15) 0.0481(5) Uani 1 1 d . . . . .
N1 N 0.5011(2) 0.74379(16) 0.28096(17) 0.0413(5) Uani 1 1 d . . . . .
H1N H 0.5041 0.7132 0.2463 0.050 Uiso 1 1 calc R U . . .
N2 N 0.6620(2) 0.44386(16) 0.67403(16) 0.0424(5) Uani 1 1 d . . . . .
H2N H 0.6435 0.5058 0.6488 0.051 Uiso 1 1 calc R U . . .
N3 N 0.6180(2) 0.30698(16) 0.36805(17) 0.0429(5) Uani 1 1 d . . . . .
H3N H 0.6387 0.2782 0.4250 0.051 Uiso 1 1 calc R U . . .
N4 N 0.3909(2) 0.61966(16) 0.61891(16) 0.0395(5) Uani 1 1 d . . . . .
H4N H 0.4153 0.5638 0.6612 0.047 Uiso 1 1 calc R U . . .
N5 N 0.4965(2) 0.20861(17) 0.64027(18) 0.0482(6) Uani 1 1 d . . . . .
H5N H 0.4871 0.2154 0.5842 0.058 Uiso 1 1 calc R U . . .
N6 N 0.3278(2) 0.54999(16) 0.27339(16) 0.0402(5) Uani 1 1 d . . . . .
H6N H 0.3204 0.6002 0.2847 0.048 Uiso 1 1 calc R U . . .
C1 C 0.6064(2) 0.60529(19) 0.38432(19) 0.0355(5) Uani 1 1 d . . . . .
C2 C 0.6422(2) 0.55843(19) 0.47287(19) 0.0369(6) Uani 1 1 d . . . . .
H2 H 0.6463 0.5937 0.5066 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6719(2) 0.46123(19) 0.51281(19) 0.0371(6) Uani 1 1 d . . . . .
C4 C 0.6692(2) 0.4106(2) 0.4619(2) 0.0386(6) Uani 1 1 d . . . . .
H4 H 0.6919 0.3443 0.4879 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6338(2) 0.45597(19) 0.37346(19) 0.0371(6) Uani 1 1 d . . . . .
C6 C 0.6035(2) 0.55330(19) 0.33471(19) 0.0369(6) Uani 1 1 d . . . . .
H6 H 0.5806 0.5848 0.2735 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5593(2) 0.7062(2) 0.3545(2) 0.0400(6) Uani 1 1 d . . . . .
C8 C 0.4341(2) 0.8327(2) 0.2576(2) 0.0455(6) Uani 1 1 d . . . . .
H8 H 0.4391 0.8576 0.3038 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3102(3) 0.8118(2) 0.2698(2) 0.0465(7) Uani 1 1 d . . . . .
C10 C 0.1115(3) 0.8662(3) 0.3087(4) 0.0758(11) Uani 1 1 d D U . . .
C11 C 0.0733(4) 0.7659(3) 0.3848(4) 0.0978(16) Uani 1 1 d D U . . .
H11A H -0.0098 0.7627 0.3942 0.147 Uiso 1 1 calc R U . . .
H11B H 0.1116 0.7188 0.3629 0.147 Uiso 1 1 calc R U . . .
H11C H 0.0936 0.7514 0.4465 0.147 Uiso 1 1 calc R U . . .
C12 C 0.0817(4) 0.8923(5) 0.2121(5) 0.125(2) Uani 1 1 d D U . . .
H12A H -0.0012 0.8883 0.2206 0.187 Uiso 1 1 calc R U . . .
H12B H 0.1052 0.9581 0.1652 0.187 Uiso 1 1 calc R U . . .
H12C H 0.1218 0.8475 0.1876 0.187 Uiso 1 1 calc R U . . .
C13 C 0.0667(4) 0.9380(4) 0.3472(6) 0.123(2) Uani 1 1 d D U . . .
H13A H -0.0173 0.9398 0.3606 0.184 Uiso 1 1 calc R U . . .
H13B H 0.0936 0.9187 0.4075 0.184 Uiso 1 1 calc R U . . .
H13C H 0.0946 1.0021 0.2986 0.184 Uiso 1 1 calc R U . . .
C14 C 0.4767(3) 0.9099(2) 0.1526(3) 0.0576(8) Uani 1 1 d . . . . .
H14A H 0.4652 0.8874 0.1069 0.069 Uiso 1 1 calc R U . . .
H14B H 0.4295 0.9696 0.1408 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6019(3) 0.9331(3) 0.1307(3) 0.0653(9) Uani 1 1 d . . . . .
H15 H 0.6475 0.8715 0.1447 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6407(5) 1.0017(4) 0.0228(4) 0.1001(15) Uani 1 1 d . . . . .
H16A H 0.5944 1.0625 0.0056 0.120 Uiso 1 1 calc R U . . .
H16B H 0.6277 0.9724 -0.0169 0.120 Uiso 1 1 calc R U . . .
C17 C 0.7690(6) 1.0238(5) -0.0010(5) 0.128(2) Uani 1 1 d . . . . .
H17A H 0.8156 0.9641 0.0095 0.153 Uiso 1 1 calc R U . . .
H17B H 0.7906 1.0712 -0.0704 0.153 Uiso 1 1 calc R U . . .
C18 C 0.7944(6) 1.0633(5) 0.0614(5) 0.135(3) Uani 1 1 d . . . . .
H18A H 0.7538 1.1264 0.0462 0.162 Uiso 1 1 calc R U . . .
H18B H 0.8777 1.0736 0.0467 0.162 Uiso 1 1 calc R U . . .
C19 C 0.7568(5) 0.9942(4) 0.1696(4) 0.1059(17) Uani 1 1 d . . . . .
H19A H 0.8027 0.9333 0.1864 0.127 Uiso 1 1 calc R U . . .
H19B H 0.7703 1.0232 0.2094 0.127 Uiso 1 1 calc R U . . .
C20 C 0.6302(4) 0.9733(3) 0.1926(3) 0.0773(11) Uani 1 1 d . . . . .
H20A H 0.6082 0.9265 0.2622 0.093 Uiso 1 1 calc R U . . .
H20B H 0.5844 1.0335 0.1818 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6922(2) 0.4020(2) 0.6151(2) 0.0423(6) Uani 1 1 d . . . . .
C22 C 0.6588(3) 0.3905(2) 0.77738(19) 0.0442(6) Uani 1 1 d . . . . .
H22 H 0.6737 0.3208 0.7942 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5404(3) 0.4009(2) 0.8319(2) 0.0456(7) Uani 1 1 d . . . . .
C24 C 0.4202(3) 0.3289(4) 0.9961(3) 0.0826(13) Uani 1 1 d D U . . .
C25 C 0.4566(6) 0.2616(8) 1.0902(4) 0.238(6) Uani 1 1 d D U . . .
H25A H 0.5094 0.2941 1.1031 0.357 Uiso 1 1 calc R U . . .
H25B H 0.3891 0.2423 1.1432 0.357 Uiso 1 1 calc R U . . .
H25C H 0.4951 0.2044 1.0860 0.357 Uiso 1 1 calc R U . . .
C26 C 0.3730(5) 0.4199(5) 0.9969(4) 0.118(2) Uani 1 1 d D U . . .
H26A H 0.4284 0.4467 1.0137 0.177 Uiso 1 1 calc R U . . .
H26B H 0.3579 0.4660 0.9324 0.177 Uiso 1 1 calc R U . . .
H26C H 0.3014 0.4077 1.0454 0.177 Uiso 1 1 calc R U . . .
C27 C 0.3410(6) 0.2857(5) 0.9715(6) 0.143(3) Uani 1 1 d D U . . .
H27A H 0.3752 0.2255 0.9717 0.214 Uiso 1 1 calc R U . . .
H27B H 0.2691 0.2722 1.0197 0.214 Uiso 1 1 calc R U . . .
H27C H 0.3256 0.3304 0.9067 0.214 Uiso 1 1 calc R U . . .
C28 C 0.7521(3) 0.4225(2) 0.8064(2) 0.0500(7) Uani 1 1 d . . . . .
H28A H 0.7431 0.4928 0.7839 0.060 Uiso 1 1 calc R U . . .
H28B H 0.7408 0.3905 0.8783 0.060 Uiso 1 1 calc R U . . .
C29 C 0.8743(3) 0.3995(2) 0.7646(2) 0.0533(7) Uani 1 1 d . . . . .
H29 H 0.8796 0.4215 0.6936 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9610(3) 0.4545(3) 0.7740(3) 0.0759(11) Uani 1 1 d . . . . .
H30A H 0.9503 0.4401 0.8431 0.091 Uiso 1 1 calc R U . . .
H30B H 0.9465 0.5244 0.7356 0.091 Uiso 1 1 calc R U . . .
C31 C 1.0852(4) 0.4287(4) 0.7389(4) 0.0951(15) Uani 1 1 d . . . . .
H31A H 1.0992 0.4513 0.6677 0.114 Uiso 1 1 calc R U . . .
H31B H 1.1380 0.4624 0.7516 0.114 Uiso 1 1 calc R U . . .
C32 C 1.1098(4) 0.3224(4) 0.7892(4) 0.0938(15) Uani 1 1 d . . . . .
H32A H 1.1025 0.3005 0.8598 0.113 Uiso 1 1 calc R U . . .
H32B H 1.1894 0.3081 0.7631 0.113 Uiso 1 1 calc R U . . .
C33 C 1.0272(4) 0.2682(4) 0.7743(4) 0.0906(14) Uani 1 1 d . . . . .
H33A H 1.0431 0.1980 0.8097 0.109 Uiso 1 1 calc R U . . .
H33B H 1.0383 0.2866 0.7041 0.109 Uiso 1 1 calc R U . . .
C34 C 0.9035(3) 0.2919(3) 0.8117(3) 0.0704(10) Uani 1 1 d . . . . .
H34A H 0.8509 0.2584 0.7988 0.085 Uiso 1 1 calc R U . . .
H34B H 0.8910 0.2673 0.8832 0.085 Uiso 1 1 calc R U . . .
C35 C 0.6137(2) 0.4038(2) 0.3202(2) 0.0400(6) Uani 1 1 d . . . . .
C36 C 0.5895(3) 0.2490(2) 0.3282(2) 0.0448(6) Uani 1 1 d . . . . .
H36 H 0.5644 0.2929 0.2653 0.054 Uiso 1 1 calc R U . . .
C37 C 0.4901(3) 0.1854(2) 0.3993(2) 0.0451(7) Uani 1 1 d . . . . .
C38 C 0.3419(3) 0.0883(3) 0.4064(3) 0.0733(11) Uani 1 1 d D U . . .
C39 C 0.2482(5) 0.1511(5) 0.4137(8) 0.171(4) Uani 1 1 d D U . . .
H39A H 0.2448 0.2045 0.3489 0.256 Uiso 1 1 calc R U . . .
H39B H 0.1769 0.1157 0.4402 0.256 Uiso 1 1 calc R U . . .
H39C H 0.2579 0.1765 0.4569 0.256 Uiso 1 1 calc R U . . .
C40 C 0.3530(5) 0.0061(4) 0.5006(5) 0.134(3) Uani 1 1 d D U . . .
H40A H 0.4190 -0.0348 0.4913 0.201 Uiso 1 1 calc R U . . .
H40B H 0.3642 0.0295 0.5450 0.201 Uiso 1 1 calc R U . . .
H40C H 0.2832 -0.0313 0.5283 0.201 Uiso 1 1 calc R U . . .
C41 C 0.3391(9) 0.0468(9) 0.3382(7) 0.241(6) Uani 1 1 d D U . . .
H41A H 0.4066 0.0043 0.3373 0.362 Uiso 1 1 calc R U . . .
H41B H 0.2695 0.0099 0.3610 0.362 Uiso 1 1 calc R U . . .
H41C H 0.3394 0.0994 0.2724 0.362 Uiso 1 1 calc R U . . .
C42 C 0.6937(3) 0.1879(2) 0.3083(3) 0.0535(7) Uani 1 1 d . . . . .
H42A H 0.7169 0.1427 0.3708 0.064 Uiso 1 1 calc R U . . .
H42B H 0.6707 0.1491 0.2816 0.064 Uiso 1 1 calc R U . . .
C43 C 0.7967(3) 0.2468(2) 0.2376(2) 0.0528(7) Uani 1 1 d . . . . .
H43 H 0.8129 0.2910 0.2619 0.063 Uiso 1 1 calc R U . . .
C44 C 0.9021(3) 0.1819(3) 0.2365(3) 0.0717(10) Uani 1 1 d . . . . .
H44A H 0.8868 0.1348 0.2164 0.086 Uiso 1 1 calc R U . . .
H44B H 0.9183 0.1455 0.3031 0.086 Uiso 1 1 calc R U . . .
C45 C 1.0078(4) 0.2401(4) 0.1662(4) 0.0904(14) Uani 1 1 d . . . . .
H45A H 1.0284 0.2821 0.1903 0.108 Uiso 1 1 calc R U . . .
H45B H 1.0736 0.1953 0.1643 0.108 Uiso 1 1 calc R U . . .
C46 C 0.9841(4) 0.3012(5) 0.0647(4) 0.1049(17) Uani 1 1 d . . . . .
H46A H 0.9715 0.2588 0.0379 0.126 Uiso 1 1 calc R U . . .
H46B H 1.0513 0.3406 0.0220 0.126 Uiso 1 1 calc R U . . .
C47 C 0.8789(4) 0.3670(4) 0.0660(3) 0.0936(14) Uani 1 1 d . . . . .
H47A H 0.8942 0.4132 0.0872 0.112 Uiso 1 1 calc R U . . .
H47B H 0.8631 0.4043 -0.0007 0.112 Uiso 1 1 calc R U . . .
C48 C 0.7744(3) 0.3094(3) 0.1343(3) 0.0680(9) Uani 1 1 d . . . . .
H48A H 0.7546 0.2678 0.1094 0.082 Uiso 1 1 calc R U . . .
H48B H 0.7085 0.3542 0.1359 0.082 Uiso 1 1 calc R U . . .
C49 C 0.3411(2) 0.52954(19) 0.54565(19) 0.0365(6) Uani 1 1 d . . . . .
C50 C 0.3778(2) 0.44159(19) 0.61416(19) 0.0384(6) Uani 1 1 d . . . . .
H50 H 0.3935 0.4366 0.6721 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3917(2) 0.36146(19) 0.5987(2) 0.0390(6) Uani 1 1 d . . . . .
C52 C 0.3661(2) 0.36802(19) 0.5146(2) 0.0397(6) Uani 1 1 d . . . . .
H52 H 0.3734 0.3125 0.5047 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3301(2) 0.45563(19) 0.44554(19) 0.0378(6) Uani 1 1 d . . . . .
C54 C 0.3160(2) 0.53579(19) 0.46229(19) 0.0368(6) Uani 1 1 d . . . . .
H54 H 0.2889 0.5953 0.4161 0.044 Uiso 1 1 calc R U . . .
C55 C 0.3384(2) 0.6221(2) 0.55154(19) 0.0397(6) Uani 1 1 d . . . . .
C56 C 0.4083(2) 0.70654(19) 0.6234(2) 0.0390(6) Uani 1 1 d . . . . .
H56 H 0.3782 0.7635 0.5695 0.047 Uiso 1 1 calc R U . . .
C57 C 0.5355(2) 0.7167(2) 0.61033(19) 0.0403(6) Uani 1 1 d . . . . .
C58 C 0.6798(3) 0.8373(2) 0.5535(2) 0.0493(7) Uani 1 1 d D U . . .
C59 C 0.6716(4) 0.9447(3) 0.5005(4) 0.0844(13) Uani 1 1 d D U . . .
H59A H 0.7474 0.9710 0.4848 0.127 Uiso 1 1 calc R U . . .
H59B H 0.6444 0.9649 0.4402 0.127 Uiso 1 1 calc R U . . .
H59C H 0.6178 0.9689 0.5418 0.127 Uiso 1 1 calc R U . . .
C60 C 0.7149(4) 0.8028(4) 0.6487(3) 0.0922(15) Uani 1 1 d D U . . .
H60A H 0.7936 0.8216 0.6370 0.138 Uiso 1 1 calc R U . . .
H60B H 0.6634 0.8315 0.6867 0.138 Uiso 1 1 calc R U . . .
H60C H 0.7109 0.7324 0.6848 0.138 Uiso 1 1 calc R U . . .
C61 C 0.7585(4) 0.7998(4) 0.4880(5) 0.111(2) Uani 1 1 d D U . . .
H61A H 0.8369 0.8193 0.4761 0.167 Uiso 1 1 calc R U . . .
H61B H 0.7564 0.7293 0.5195 0.167 Uiso 1 1 calc R U . . .
H61C H 0.7330 0.8265 0.4259 0.167 Uiso 1 1 calc R U . . .
C62 C 0.3463(3) 0.7028(2) 0.7213(2) 0.0461(6) Uani 1 1 d . . . . .
H62A H 0.3811 0.6499 0.7740 0.055 Uiso 1 1 calc R U . . .
H62B H 0.3580 0.7639 0.7209 0.055 Uiso 1 1 calc R U . . .
C63 C 0.2181(3) 0.6873(2) 0.7436(2) 0.0457(7) Uani 1 1 d . . . . .
H63 H 0.2088 0.6294 0.7360 0.055 Uiso 1 1 calc R U . . .
C64 C 0.1625(3) 0.6656(3) 0.8477(3) 0.0672(10) Uani 1 1 d . . . . .
H64A H 0.1714 0.7210 0.8584 0.081 Uiso 1 1 calc R U . . .
H64B H 0.2017 0.6087 0.8932 0.081 Uiso 1 1 calc R U . . .
C65 C 0.0355(4) 0.6460(4) 0.8691(3) 0.0846(13) Uani 1 1 d . . . . .
H65A H 0.0008 0.6351 0.9363 0.101 Uiso 1 1 calc R U . . .
H65B H 0.0270 0.5868 0.8646 0.101 Uiso 1 1 calc R U . . .
C66 C -0.0276(4) 0.7303(4) 0.7974(4) 0.0913(14) Uani 1 1 d . . . . .
H66A H -0.1087 0.7143 0.8106 0.110 Uiso 1 1 calc R U . . .
H66B H -0.0258 0.7881 0.8063 0.110 Uiso 1 1 calc R U . . .
C67 C 0.0278(3) 0.7518(3) 0.6935(3) 0.0768(11) Uani 1 1 d . . . . .
H67A H -0.0113 0.8087 0.6479 0.092 Uiso 1 1 calc R U . . .
H67B H 0.0192 0.6963 0.6829 0.092 Uiso 1 1 calc R U . . .
C68 C 0.1548(3) 0.7714(3) 0.6726(3) 0.0614(8) Uani 1 1 d . . . . .
H68A H 0.1897 0.7829 0.6052 0.074 Uiso 1 1 calc R U . . .
H68B H 0.1631 0.8304 0.6776 0.074 Uiso 1 1 calc R U . . .
C69 C 0.4465(3) 0.2739(2) 0.6705(2) 0.0458(7) Uani 1 1 d . . . . .
C70 C 0.5649(3) 0.1279(2) 0.6968(2) 0.0535(7) Uani 1 1 d . . . . .
H70 H 0.5724 0.1340 0.7550 0.064 Uiso 1 1 calc R U . . .
C71 C 0.6834(3) 0.1307(2) 0.6354(3) 0.0576(8) Uani 1 1 d . . . . .
C72 C 0.8834(4) 0.0811(4) 0.6483(4) 0.0921(15) Uani 1 1 d D U . . .
C73 C 0.9296(5) 0.1828(4) 0.5856(6) 0.128(2) Uani 1 1 d D U . . .
H73A H 1.0110 0.1788 0.5578 0.191 Uiso 1 1 calc R U . . .
H73B H 0.8871 0.2190 0.5329 0.191 Uiso 1 1 calc R U . . .
H73C H 0.9204 0.2156 0.6260 0.191 Uiso 1 1 calc R U . . .
C74 C 0.9018(4) 0.0247(4) 0.5920(5) 0.0980(16) Uani 1 1 d D U . . .
H74A H 0.9836 0.0227 0.5641 0.147 Uiso 1 1 calc R U . . .
H74B H 0.8758 -0.0411 0.6357 0.147 Uiso 1 1 calc R U . . .
H74C H 0.8583 0.0556 0.5396 0.147 Uiso 1 1 calc R U . . .
C75 C 0.9364(6) 0.0261(7) 0.7389(7) 0.169(4) Uani 1 1 d D U . . .
H75A H 1.0194 0.0189 0.7192 0.253 Uiso 1 1 calc R U . . .
H75B H 0.9206 0.0619 0.7769 0.253 Uiso 1 1 calc R U . . .
H75C H 0.9032 -0.0377 0.7787 0.253 Uiso 1 1 calc R U . . .
C76 C 0.5074(4) 0.0319(2) 0.7324(3) 0.0648(9) Uani 1 1 d . . . . .
H76A H 0.5062 0.0229 0.6751 0.078 Uiso 1 1 calc R U . . .
H76B H 0.5545 -0.0216 0.7735 0.078 Uiso 1 1 calc R U . . .
C77 C 0.3858(3) 0.0261(2) 0.7903(3) 0.0633(9) Uani 1 1 d . . . . .
H77 H 0.3436 0.0862 0.7514 0.076 Uiso 1 1 calc R U . . .
C78 C 0.3803(4) 0.0230(3) 0.8881(3) 0.0804(11) Uani 1 1 d . . . . .
H78A H 0.4182 0.0801 0.8774 0.096 Uiso 1 1 calc R U . . .
H78B H 0.4231 -0.0351 0.9280 0.096 Uiso 1 1 calc R U . . .
C79 C 0.2580(5) 0.0214(4) 0.9436(4) 0.1057(16) Uani 1 1 d . . . . .
H79A H 0.2593 0.0156 1.0081 0.127 Uiso 1 1 calc R U . . .
H79B H 0.2176 0.0828 0.9074 0.127 Uiso 1 1 calc R U . . .
C80 C 0.1938(5) -0.0617(4) 0.9573(5) 0.1127(19) Uani 1 1 d . . . . .
H80A H 0.2278 -0.1233 1.0011 0.135 Uiso 1 1 calc R U . . .
H80B H 0.1128 -0.0574 0.9883 0.135 Uiso 1 1 calc R U . . .
C81 C 0.1988(5) -0.0603(4) 0.8620(5) 0.115(2) Uani 1 1 d . . . . .
H81A H 0.1554 -0.0028 0.8219 0.138 Uiso 1 1 calc R U . . .
H81B H 0.1613 -0.1180 0.8738 0.138 Uiso 1 1 calc R U . . .
C82 C 0.3218(5) -0.0584(3) 0.8053(4) 0.0894(14) Uani 1 1 d . . . . .
H82A H 0.3629 -0.1195 0.8415 0.107 Uiso 1 1 calc R U . . .
H82B H 0.3200 -0.0533 0.7411 0.107 Uiso 1 1 calc R U . . .
C83 C 0.3235(2) 0.4606(2) 0.3499(2) 0.0421(6) Uani 1 1 d . . . . .
C84 C 0.3440(2) 0.5661(2) 0.1744(2) 0.0421(6) Uani 1 1 d . . . . .
H84 H 0.3474 0.5029 0.1734 0.051 Uiso 1 1 calc R U . . .
C85 C 0.4559(2) 0.6177(2) 0.1167(2) 0.0415(6) Uani 1 1 d . . . . .
C86 C 0.6062(3) 0.6433(2) -0.0262(2) 0.0509(7) Uani 1 1 d D U . . .
C87 C 0.7031(3) 0.6213(3) 0.0278(3) 0.0708(10) Uani 1 1 d D U . . .
H87A H 0.7729 0.6518 -0.0188 0.106 Uiso 1 1 calc R U . . .
H87B H 0.6824 0.6464 0.0754 0.106 Uiso 1 1 calc R U . . .
H87C H 0.7168 0.5514 0.0616 0.106 Uiso 1 1 calc R U . . .
C88 C 0.5857(4) 0.7501(3) -0.0839(3) 0.0689(9) Uani 1 1 d D U . . .
H88A H 0.6566 0.7794 -0.1293 0.103 Uiso 1 1 calc R U . . .
H88B H 0.5256 0.7616 -0.1207 0.103 Uiso 1 1 calc R U . . .
H88C H 0.5615 0.7789 -0.0395 0.103 Uiso 1 1 calc R U . . .
C89 C 0.6292(4) 0.5935(3) -0.0898(3) 0.0751(11) Uani 1 1 d D U . . .
H89A H 0.6991 0.6182 -0.1392 0.113 Uiso 1 1 calc R U . . .
H89B H 0.6391 0.5239 -0.0495 0.113 Uiso 1 1 calc R U . . .
H89C H 0.5644 0.6058 -0.1220 0.113 Uiso 1 1 calc R U . . .
C90 C 0.2474(3) 0.6310(2) 0.1233(2) 0.0512(7) Uani 1 1 d . . . . .
H90A H 0.2545 0.6971 0.1135 0.061 Uiso 1 1 calc R U . . .
H90B H 0.2585 0.6343 0.0582 0.061 Uiso 1 1 calc R U . . .
C91 C 0.1271(3) 0.5976(3) 0.1783(3) 0.0587(8) Uani 1 1 d . . . . .
H91 H 0.1176 0.5937 0.2442 0.070 Uiso 1 1 calc R U . . .
C92 C 0.1052(3) 0.4990(3) 0.1924(3) 0.0752(11) Uani 1 1 d . . . . .
H92A H 0.1583 0.4508 0.2316 0.090 Uiso 1 1 calc R U . . .
H92B H 0.1203 0.4995 0.1282 0.090 Uiso 1 1 calc R U . . .
C93 C -0.0185(4) 0.4705(5) 0.2438(4) 0.1080(19) Uani 1 1 d . . . . .
H93A H -0.0315 0.4071 0.2495 0.130 Uiso 1 1 calc R U . . .
H93B H -0.0315 0.4641 0.3103 0.130 Uiso 1 1 calc R U . . .
C94 C -0.1027(4) 0.5452(6) 0.1878(4) 0.115(2) Uani 1 1 d . . . . .
H94A H -0.0930 0.5488 0.1226 0.138 Uiso 1 1 calc R U . . .
H94B H -0.1821 0.5260 0.2229 0.138 Uiso 1 1 calc R U . . .
C95 C -0.0831(4) 0.6411(6) 0.1770(5) 0.116(2) Uani 1 1 d . . . . .
H95A H -0.0981 0.6382 0.2423 0.139 Uiso 1 1 calc R U . . .
H95B H -0.1377 0.6892 0.1395 0.139 Uiso 1 1 calc R U . . .
C96 C 0.0393(3) 0.6734(4) 0.1251(4) 0.0813(12) Uani 1 1 d . . . . .
H96A H 0.0505 0.7356 0.1228 0.098 Uiso 1 1 calc R U . . .
H96B H 0.0518 0.6834 0.0573 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.228(3) . ?
O2 C9 1.335(4) . ?
O2 C10 1.489(4) . ?
O3 C9 1.204(4) . ?
O4 C21 1.221(4) . ?
O5 C23 1.321(4) . ?
O5 C24 1.483(4) . ?
O6 C23 1.200(4) . ?
O7 C35 1.222(4) . ?
O8 C37 1.323(4) . ?
O8 C38 1.480(4) . ?
O9 C37 1.191(4) . ?
O10 C55 1.224(3) . ?
O11 C57 1.326(3) . ?
O11 C58 1.475(3) . ?
O12 C57 1.206(4) . ?
O13 C69 1.225(4) . ?
O14 C71 1.328(4) . ?
O14 C72 1.480(6) . ?
O15 C71 1.197(4) . ?
O16 C83 1.218(3) . ?
O17 C85 1.329(3) . ?
O17 C86 1.482(4) . ?
O18 C85 1.209(3) . ?
N1 C7 1.351(4) . ?
N1 C8 1.445(4) . ?
N2 C21 1.344(4) . ?
N2 C22 1.442(4) . ?
N3 C35 1.345(4) . ?
N3 C36 1.448(3) . ?
N4 C55 1.351(4) . ?
N4 C56 1.451(3) . ?
N5 C69 1.347(4) . ?
N5 C70 1.444(4) . ?
N6 C83 1.354(4) . ?
N6 C84 1.439(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.390(4) . ?
C1 C7 1.497(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.388(4) . ?
C3 C21 1.505(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.387(4) . ?
C5 C35 1.507(4) . ?
C8 C9 1.518(4) . ?
C8 C14 1.539(4) . ?
C10 C13 1.510(7) . ?
C10 C12 1.510(8) . ?
C10 C11 1.517(6) . ?
C14 C15 1.517(5) . ?
C15 C20 1.517(6) . ?
C15 C16 1.527(6) . ?
C16 C17 1.546(8) . ?
C17 C18 1.500(10) . ?
C18 C19 1.531(9) . ?
C19 C20 1.523(6) . ?
C22 C23 1.513(4) . ?
C22 C28 1.533(4) . ?
C24 C27 1.461(8) . ?
C24 C26 1.474(8) . ?
C24 C25 1.495(7) . ?
C28 C29 1.532(4) . ?
C29 C30 1.520(5) . ?
C29 C34 1.522(5) . ?
C30 C31 1.535(6) . ?
C31 C32 1.498(8) . ?
C32 C33 1.521(7) . ?
C33 C34 1.531(6) . ?
C36 C37 1.526(4) . ?
C36 C42 1.537(5) . ?
C38 C39 1.414(8) . ?
C38 C40 1.465(7) . ?
C38 C41 1.518(8) . ?
C42 C43 1.525(4) . ?
C43 C44 1.517(5) . ?
C43 C48 1.531(5) . ?
C44 C45 1.544(6) . ?
C45 C46 1.511(8) . ?
C46 C47 1.524(7) . ?
C47 C48 1.521(6) . ?
C49 C54 1.385(4) . ?
C49 C50 1.390(4) . ?
C49 C55 1.503(4) . ?
C50 C51 1.379(4) . ?
C51 C52 1.397(4) . ?
C51 C69 1.501(4) . ?
C52 C53 1.387(4) . ?
C53 C54 1.392(4) . ?
C53 C83 1.507(4) . ?
C56 C57 1.514(4) . ?
C56 C62 1.535(4) . ?
C58 C60 1.493(5) . ?
C58 C59 1.494(5) . ?
C58 C61 1.513(6) . ?
C62 C63 1.524(4) . ?
C63 C64 1.518(4) . ?
C63 C68 1.525(5) . ?
C64 C65 1.526(5) . ?
C65 C66 1.530(7) . ?
C66 C67 1.516(6) . ?
C67 C68 1.526(5) . ?
C70 C71 1.516(5) . ?
C70 C76 1.543(5) . ?
C72 C74 1.499(6) . ?
C72 C75 1.528(8) . ?
C72 C73 1.531(8) . ?
C76 C77 1.519(6) . ?
C77 C78 1.519(6) . ?
C77 C82 1.524(5) . ?
C78 C79 1.521(7) . ?
C79 C80 1.514(8) . ?
C80 C81 1.493(9) . ?
C81 C82 1.533(9) . ?
C84 C85 1.524(4) . ?
C84 C90 1.545(4) . ?
C86 C88 1.506(5) . ?
C86 C89 1.510(5) . ?
C86 C87 1.515(5) . ?
C90 C91 1.519(4) . ?
C91 C92 1.515(6) . ?
C91 C96 1.541(6) . ?
C92 C93 1.529(6) . ?
C93 C94 1.521(9) . ?
C94 C95 1.486(10) . ?
C95 C96 1.529(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O2 C10 121.2(3) . . ?
C23 O5 C24 122.4(3) . . ?
C37 O8 C38 122.2(3) . . ?
C57 O11 C58 121.5(2) . . ?
C71 O14 C72 121.3(4) . . ?
C85 O17 C86 120.6(2) . . ?
C7 N1 C8 121.9(2) . . ?
C21 N2 C22 122.0(2) . . ?
C35 N3 C36 121.6(2) . . ?
C55 N4 C56 121.8(2) . . ?
C69 N5 C70 122.2(3) . . ?
C83 N6 C84 122.6(2) . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 C7 117.0(2) . . ?
C6 C1 C7 123.7(2) . . ?
C3 C2 C1 121.1(2) . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 C21 124.1(2) . . ?
C4 C3 C21 116.1(2) . . ?
C5 C4 C3 120.5(2) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C35 123.8(2) . . ?
C6 C5 C35 116.4(2) . . ?
C5 C6 C1 120.8(2) . . ?
O1 C7 N1 122.3(3) . . ?
O1 C7 C1 120.8(2) . . ?
N1 C7 C1 116.9(2) . . ?
N1 C8 C9 108.4(2) . . ?
N1 C8 C14 111.9(3) . . ?
C9 C8 C14 109.4(2) . . ?
O3 C9 O2 124.8(3) . . ?
O3 C9 C8 123.4(3) . . ?
O2 C9 C8 111.8(2) . . ?
O2 C10 C13 102.0(3) . . ?
O2 C10 C12 108.0(4) . . ?
C13 C10 C12 114.1(5) . . ?
O2 C10 C11 110.6(3) . . ?
C13 C10 C11 110.1(5) . . ?
C12 C10 C11 111.6(5) . . ?
C15 C14 C8 113.9(3) . . ?
C20 C15 C14 114.1(3) . . ?
C20 C15 C16 110.1(3) . . ?
C14 C15 C16 110.6(3) . . ?
C15 C16 C17 111.1(5) . . ?
C18 C17 C16 111.6(5) . . ?
C17 C18 C19 110.9(5) . . ?
C20 C19 C18 110.3(5) . . ?
C15 C20 C19 112.6(4) . . ?
O4 C21 N2 122.7(3) . . ?
O4 C21 C3 120.9(2) . . ?
N2 C21 C3 116.3(2) . . ?
N2 C22 C23 109.4(2) . . ?
N2 C22 C28 111.3(2) . . ?
C23 C22 C28 112.0(2) . . ?
O6 C23 O5 124.5(3) . . ?
O6 C23 C22 125.1(3) . . ?
O5 C23 C22 110.4(3) . . ?
C27 C24 C26 111.8(5) . . ?
C27 C24 O5 108.4(4) . . ?
C26 C24 O5 111.8(4) . . ?
C27 C24 C25 112.9(7) . . ?
C26 C24 C25 110.4(6) . . ?
O5 C24 C25 101.0(4) . . ?
C29 C28 C22 113.9(3) . . ?
C30 C29 C34 110.5(3) . . ?
C30 C29 C28 110.9(3) . . ?
C34 C29 C28 112.2(3) . . ?
C29 C30 C31 112.6(4) . . ?
C32 C31 C30 111.6(4) . . ?
C31 C32 C33 110.7(4) . . ?
C32 C33 C34 110.1(4) . . ?
C29 C34 C33 112.8(4) . . ?
O7 C35 N3 122.7(3) . . ?
O7 C35 C5 120.8(2) . . ?
N3 C35 C5 116.5(2) . . ?
N3 C36 C37 108.7(2) . . ?
N3 C36 C42 111.2(2) . . ?
C37 C36 C42 111.0(2) . . ?
O9 C37 O8 124.6(3) . . ?
O9 C37 C36 124.8(3) . . ?
O8 C37 C36 110.6(2) . . ?
C39 C38 C40 112.9(6) . . ?
C39 C38 O8 108.4(4) . . ?
C40 C38 O8 112.3(4) . . ?
C39 C38 C41 114.6(7) . . ?
C40 C38 C41 106.5(7) . . ?
O8 C38 C41 101.7(4) . . ?
C43 C42 C36 114.0(3) . . ?
C44 C43 C42 110.7(3) . . ?
C44 C43 C48 110.5(3) . . ?
C42 C43 C48 112.8(3) . . ?
C43 C44 C45 111.6(4) . . ?
C46 C45 C44 110.9(4) . . ?
C45 C46 C47 110.8(4) . . ?
C48 C47 C46 111.2(4) . . ?
C47 C48 C43 111.3(3) . . ?
C54 C49 C50 119.4(2) . . ?
C54 C49 C55 117.0(2) . . ?
C50 C49 C55 123.3(2) . . ?
C51 C50 C49 120.6(2) . . ?
C50 C51 C52 119.8(3) . . ?
C50 C51 C69 116.1(2) . . ?
C52 C51 C69 123.8(2) . . ?
C53 C52 C51 120.0(2) . . ?
C52 C53 C54 119.6(2) . . ?
C52 C53 C83 116.5(2) . . ?
C54 C53 C83 123.4(2) . . ?
C49 C54 C53 120.6(2) . . ?
O10 C55 N4 122.5(3) . . ?
O10 C55 C49 121.1(2) . . ?
N4 C55 C49 116.3(2) . . ?
N4 C56 C57 108.7(2) . . ?
N4 C56 C62 111.2(2) . . ?
C57 C56 C62 109.4(2) . . ?
O12 C57 O11 125.0(3) . . ?
O12 C57 C56 124.0(2) . . ?
O11 C57 C56 111.0(2) . . ?
O11 C58 C60 108.9(3) . . ?
O11 C58 C59 103.4(3) . . ?
C60 C58 C59 111.5(3) . . ?
O11 C58 C61 110.1(3) . . ?
C60 C58 C61 113.0(4) . . ?
C59 C58 C61 109.5(4) . . ?
C63 C62 C56 113.4(2) . . ?
C64 C63 C62 112.4(3) . . ?
C64 C63 C68 110.2(3) . . ?
C62 C63 C68 112.6(2) . . ?
C63 C64 C65 111.1(3) . . ?
C64 C65 C66 111.3(4) . . ?
C67 C66 C65 110.4(4) . . ?
C66 C67 C68 110.8(4) . . ?
C63 C68 C67 111.5(3) . . ?
O13 C69 N5 122.8(3) . . ?
O13 C69 C51 120.5(3) . . ?
N5 C69 C51 116.6(2) . . ?
N5 C70 C71 109.0(3) . . ?
N5 C70 C76 110.8(3) . . ?
C71 C70 C76 111.1(3) . . ?
O15 C71 O14 124.5(4) . . ?
O15 C71 C70 124.5(3) . . ?
O14 C71 C70 111.0(3) . . ?
O14 C72 C74 110.4(3) . . ?
O14 C72 C75 102.0(5) . . ?
C74 C72 C75 110.0(5) . . ?
O14 C72 C73 110.6(4) . . ?
C74 C72 C73 112.1(5) . . ?
C75 C72 C73 111.4(5) . . ?
C77 C76 C70 113.9(3) . . ?
C78 C77 C76 112.9(3) . . ?
C78 C77 C82 109.5(4) . . ?
C76 C77 C82 113.0(4) . . ?
C77 C78 C79 112.5(4) . . ?
C80 C79 C78 111.4(5) . . ?
C81 C80 C79 110.9(5) . . ?
C80 C81 C82 112.7(4) . . ?
C77 C82 C81 111.2(4) . . ?
O16 C83 N6 123.2(3) . . ?
O16 C83 C53 121.1(3) . . ?
N6 C83 C53 115.6(2) . . ?
N6 C84 C85 109.1(2) . . ?
N6 C84 C90 112.1(2) . . ?
C85 C84 C90 107.0(2) . . ?
O18 C85 O17 125.6(3) . . ?
O18 C85 C84 123.3(2) . . ?
O17 C85 C84 111.0(2) . . ?
O17 C86 C88 110.2(3) . . ?
O17 C86 C89 102.2(3) . . ?
C88 C86 C89 111.7(3) . . ?
O17 C86 C87 110.5(2) . . ?
C88 C86 C87 111.7(3) . . ?
C89 C86 C87 110.3(3) . . ?
C91 C90 C84 114.5(3) . . ?
C92 C91 C90 112.9(3) . . ?
C92 C91 C96 111.1(3) . . ?
C90 C91 C96 109.3(3) . . ?
C91 C92 C93 111.0(4) . . ?
C94 C93 C92 111.0(4) . . ?
C95 C94 C93 110.2(4) . . ?
C94 C95 C96 111.8(5) . . ?
C95 C96 C91 110.8(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_ab-bta-7
_database_code_depnum_ccdc_archive 'CCDC 1491734'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_chemical_formula_moiety         '(C45 H69 N3 O9), 0.25(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C45.5 H70.75 N3.25 O9.5'
_chemical_formula_weight         815.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.5502(4)
_cell_length_b                   15.7414(5)
_cell_length_c                   15.8302(5)
_cell_angle_alpha                61.491(2)
_cell_angle_beta                 83.352(2)
_cell_angle_gamma                79.502(2)
_cell_volume                     2485.47(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9164
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      66.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             885
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            43045
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.179
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_point_group_measured_fraction_full 0.785
_reflns_number_total             13780
_reflns_number_gt                13352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_max     0.570
_reflns_Friedel_fraction_full    0.572

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0922P)²+0.1959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 4693 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13780
_refine_ls_number_parameters     1118
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.044

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6980(2) 0.66183(17) 0.60868(14) 0.0604(5) Uani 1 1 d . . . . .
O2 O 0.52464(16) 0.95598(15) 0.41021(15) 0.0488(4) Uani 1 1 d . . . . .
O3 O 0.50929(16) 0.86233(16) 0.34198(15) 0.0493(4) Uani 1 1 d . . . . .
O4 O 0.5356(2) 0.25141(16) 0.73355(15) 0.0586(5) Uani 1 1 d . . . . .
O5 O 0.2517(2) 0.2787(2) 0.9462(2) 0.0770(7) Uani 1 1 d . . . . .
O6 O 0.2895(2) 0.4310(2) 0.84478(16) 0.0651(6) Uani 1 1 d . . . . .
O7 O 0.7004(3) 0.5063(2) 0.30505(16) 0.0767(8) Uani 1 1 d . . . . .
O8 O 0.4189(2) 0.4185(2) 0.19406(17) 0.0672(6) Uani 1 1 d . . . . .
O9 O 0.36591(19) 0.37223(18) 0.34923(16) 0.0587(5) Uani 1 1 d . . . . .
O10 O 0.3981(2) 0.75925(16) 0.56189(14) 0.0540(5) Uani 1 1 d . . . . .
O11 O 0.5351(2) 0.6406(2) 0.87256(19) 0.0686(6) Uani 1 1 d . . . . .
O12 O 0.5371(2) 0.51774(19) 0.83782(17) 0.0622(5) Uani 1 1 d . . . . .
O13 O 0.2438(2) 0.34769(17) 0.68911(15) 0.0600(5) Uani 1 1 d . . . . .
O14 O 0.4561(2) 0.06865(18) 0.6744(2) 0.0802(8) Uani 1 1 d . . . . .
O15 O 0.51468(18) 0.20058(16) 0.54793(16) 0.0565(5) Uani 1 1 d . . . . .
O16 O 0.4039(2) 0.60551(18) 0.25651(14) 0.0643(6) Uani 1 1 d . . . . .
O17 O 0.7374(2) 0.7370(3) 0.1124(2) 0.0952(12) Uani 1 1 d . . . . .
O18 O 0.71668(17) 0.74382(18) 0.25025(14) 0.0549(5) Uani 1 1 d . . . . .
O19A O 0.9746(16) 0.5513(11) 0.773(4) 0.53(3) Uani 0.5 1 d . U P A 1
H19A H 0.9903 0.5581 0.7099 0.636 Uiso 0.5 1 d R U P A 1
H19B H 1.0168 0.5398 0.8249 0.636 Uiso 0.5 1 d R U P A 1
O19B O 0.9790(8) 0.5228(10) 0.628(2) 0.34(2) Uani 0.5 1 d . U P B 2
H19C H 0.9355 0.4795 0.6796 0.409 Uiso 0.5 1 d R U P B 2
H19D H 0.9858 0.5332 0.5621 0.409 Uiso 0.5 1 d R U P B 2
N1 N 0.69505(19) 0.72997(17) 0.44694(15) 0.0429(5) Uani 1 1 d . . . . .
H1N H 0.7046 0.7180 0.3975 0.051 Uiso 1 1 calc R U . . .
N2 N 0.5059(2) 0.35675(19) 0.79610(16) 0.0485(5) Uani 1 1 d . . . . .
H2N H 0.5184 0.4131 0.7896 0.058 Uiso 1 1 calc R U . . .
N3 N 0.5903(2) 0.38420(18) 0.38311(16) 0.0470(5) Uani 1 1 d . . . . .
H3N H 0.5611 0.3439 0.4391 0.056 Uiso 1 1 calc R U . . .
N4 N 0.3720(2) 0.62490(18) 0.70253(16) 0.0469(5) Uani 1 1 d . . . . .
H4N H 0.3532 0.5655 0.7307 0.056 Uiso 1 1 calc R U . . .
N5 N 0.31912(19) 0.31717(17) 0.56663(16) 0.0438(5) Uani 1 1 d . . . . .
H5N H 0.3403 0.3426 0.5052 0.053 Uiso 1 1 calc R U . . .
N6 N 0.48318(18) 0.72241(17) 0.26419(15) 0.0410(4) Uani 1 1 d . . . . .
H6N H 0.4865 0.7538 0.2971 0.049 Uiso 1 1 calc R U . . .
N7A N 0.9943(11) 0.5395(13) 0.4937(17) 0.160(6) Uani 0.5 1 d D U P C 1
C1 C 0.67507(19) 0.55905(19) 0.54252(17) 0.0369(5) Uani 1 1 d . . . . .
C2 C 0.63409(19) 0.48977(19) 0.63025(17) 0.0376(5) Uani 1 1 d . . . . .
H2 H 0.6280 0.5004 0.6850 0.045 Uiso 1 1 calc R U . . .
C3 C 0.60191(19) 0.40514(19) 0.63866(18) 0.0379(5) Uani 1 1 d . . . . .
C4 C 0.6121(2) 0.38939(19) 0.55852(18) 0.0390(5) Uani 1 1 d . . . . .
H4 H 0.5913 0.3312 0.5642 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6523(2) 0.45806(19) 0.47054(18) 0.0393(5) Uani 1 1 d . . . . .
C6 C 0.68485(19) 0.54222(19) 0.46246(17) 0.0370(5) Uani 1 1 d . . . . .
H6 H 0.7139 0.5887 0.4024 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6918(2) 0.6544(2) 0.53617(18) 0.0399(5) Uani 1 1 d . . . . .
C8 C 0.6834(2) 0.8299(2) 0.42928(19) 0.0433(5) Uani 1 1 d . . . . .
H8 H 0.6922 0.8310 0.4909 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5623(2) 0.8826(2) 0.39009(19) 0.0423(5) Uani 1 1 d . . . . .
C10 C 0.4090(2) 1.0113(2) 0.3761(3) 0.0561(7) Uani 1 1 d . . . . .
H10 H 0.3544 0.9659 0.3824 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4204(4) 1.0863(3) 0.2722(3) 0.0816(11) Uani 1 1 d . . . . .
H11A H 0.3427 1.1235 0.2493 0.122 Uiso 1 1 calc R U . . .
H11B H 0.4737 1.1309 0.2661 0.122 Uiso 1 1 calc R U . . .
H11C H 0.4522 1.0534 0.2335 0.122 Uiso 1 1 calc R U . . .
C12 C 0.3656(3) 1.0567(4) 0.4404(4) 0.0814(11) Uani 1 1 d . . . . .
H12A H 0.2877 1.0951 0.4206 0.122 Uiso 1 1 calc R U . . .
H12B H 0.3602 1.0052 0.5071 0.122 Uiso 1 1 calc R U . . .
H12C H 0.4206 1.0995 0.4357 0.122 Uiso 1 1 calc R U . . .
C13 C 0.7755(2) 0.8859(2) 0.35405(19) 0.0467(6) Uani 1 1 d . . . . .
H13A H 0.7576 0.8932 0.2910 0.056 Uiso 1 1 calc R U . . .
H13B H 0.7667 0.9522 0.3481 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9041(2) 0.8390(2) 0.3751(2) 0.0491(6) Uani 1 1 d . . . . .
H14 H 0.9145 0.7753 0.3736 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9404(3) 0.8185(2) 0.4736(2) 0.0558(7) Uani 1 1 d . . . . .
H15A H 0.8952 0.7689 0.5245 0.067 Uiso 1 1 calc R U . . .
H15B H 0.9209 0.8791 0.4801 0.067 Uiso 1 1 calc R U . . .
C16 C 1.0724(3) 0.7815(3) 0.4876(3) 0.0682(9) Uani 1 1 d . . . . .
H16A H 1.0936 0.7718 0.5508 0.082 Uiso 1 1 calc R U . . .
H16B H 1.0907 0.7176 0.4875 0.082 Uiso 1 1 calc R U . . .
C17 C 1.1451(3) 0.8532(3) 0.4088(3) 0.0714(10) Uani 1 1 d . . . . .
H17A H 1.1292 0.9165 0.4102 0.086 Uiso 1 1 calc R U . . .
H17B H 1.2299 0.8279 0.4196 0.086 Uiso 1 1 calc R U . . .
C18 C 1.1149(3) 0.8681(4) 0.3120(3) 0.0761(10) Uani 1 1 d . . . . .
H18A H 1.1353 0.8056 0.3092 0.091 Uiso 1 1 calc R U . . .
H18B H 1.1615 0.9161 0.2608 0.091 Uiso 1 1 calc R U . . .
C19 C 0.9832(3) 0.9051(3) 0.2948(2) 0.0629(8) Uani 1 1 d . . . . .
H19E H 0.9644 0.9100 0.2331 0.075 Uiso 1 1 calc R U . . .
H19F H 0.9657 0.9715 0.2892 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5467(2) 0.3306(2) 0.72700(18) 0.0436(5) Uani 1 1 d . . . . .
C21 C 0.4420(3) 0.2932(3) 0.8809(2) 0.0548(7) Uani 1 1 d . . . . .
H21 H 0.4345 0.2342 0.8746 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3199(3) 0.3441(3) 0.8865(2) 0.0572(7) Uani 1 1 d . . . . .
C23 C 0.1278(4) 0.3133(4) 0.9575(3) 0.0851(13) Uani 1 1 d . . . . .
H23 H 0.1174 0.3814 0.9490 0.102 Uiso 1 1 calc R U . . .
C24 C 0.0608(5) 0.3090(6) 0.8840(4) 0.1086(18) Uani 1 1 d . . . . .
H24A H -0.0229 0.3320 0.8900 0.163 Uiso 1 1 calc R U . . .
H24B H 0.0912 0.3507 0.8193 0.163 Uiso 1 1 calc R U . . .
H24C H 0.0706 0.2415 0.8947 0.163 Uiso 1 1 calc R U . . .
C25 C 0.0927(5) 0.2426(5) 1.0592(4) 0.114(2) Uani 1 1 d . . . . .
H25A H 0.0096 0.2614 1.0723 0.171 Uiso 1 1 calc R U . . .
H25B H 0.1043 0.1763 1.0661 0.171 Uiso 1 1 calc R U . . .
H25C H 0.1416 0.2444 1.1048 0.171 Uiso 1 1 calc R U . . .
C26 C 0.5103(3) 0.2589(3) 0.9725(2) 0.0674(9) Uani 1 1 d . . . . .
H26A H 0.5216 0.3169 0.9779 0.081 Uiso 1 1 calc R U . . .
H26B H 0.4621 0.2194 1.0292 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6295(3) 0.1989(3) 0.9746(2) 0.0671(9) Uani 1 1 d . . . . .
H27 H 0.6739 0.2380 0.9139 0.081 Uiso 1 1 calc R U . . .
C28 C 0.6208(3) 0.1024(3) 0.9770(3) 0.0765(10) Uani 1 1 d . . . . .
H28A H 0.5731 0.0640 1.0347 0.092 Uiso 1 1 calc R U . . .
H28B H 0.5787 0.1162 0.9198 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7388(4) 0.0410(4) 0.9788(3) 0.0888(12) Uani 1 1 d . . . . .
H29A H 0.7826 0.0748 0.9171 0.107 Uiso 1 1 calc R U . . .
H29B H 0.7259 -0.0225 0.9857 0.107 Uiso 1 1 calc R U . . .
C30 C 0.8116(5) 0.0233(5) 1.0612(4) 0.1040(17) Uani 1 1 d . . . . .
H30A H 0.8914 -0.0100 1.0558 0.125 Uiso 1 1 calc R U . . .
H30B H 0.7745 -0.0200 1.1230 0.125 Uiso 1 1 calc R U . . .
C31 C 0.8216(5) 0.1190(5) 1.0602(4) 0.113(2) Uani 1 1 d . . . . .
H31A H 0.8695 0.1578 1.0029 0.136 Uiso 1 1 calc R U . . .
H31B H 0.8631 0.1044 1.1179 0.136 Uiso 1 1 calc R U . . .
C32 C 0.7017(4) 0.1794(4) 1.0585(3) 0.0949(15) Uani 1 1 d . . . . .
H32A H 0.6575 0.1442 1.1197 0.114 Uiso 1 1 calc R U . . .
H32B H 0.7132 0.2425 1.0535 0.114 Uiso 1 1 calc R U . . .
C33 C 0.6513(2) 0.4515(2) 0.37868(19) 0.0469(6) Uani 1 1 d . . . . .
C34 C 0.5712(3) 0.3759(2) 0.2983(2) 0.0482(6) Uani 1 1 d . . . . .
H34 H 0.6072 0.4279 0.2406 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4406(3) 0.3897(2) 0.2851(2) 0.0514(6) Uani 1 1 d . . . . .
C36 C 0.2969(3) 0.4357(4) 0.1667(3) 0.0789(11) Uani 1 1 d . . . . .
H36 H 0.2460 0.3996 0.2242 0.095 Uiso 1 1 calc R U . . .
C37 C 0.2983(5) 0.3991(5) 0.0931(5) 0.119(2) Uani 1 1 d . . . . .
H37A H 0.2180 0.4092 0.0725 0.178 Uiso 1 1 calc R U . . .
H37B H 0.3484 0.4353 0.0373 0.178 Uiso 1 1 calc R U . . .
H37C H 0.3296 0.3293 0.1222 0.178 Uiso 1 1 calc R U . . .
C38 C 0.2560(6) 0.5419(6) 0.1231(7) 0.144(3) Uani 1 1 d . . . . .
H38A H 0.1741 0.5553 0.1042 0.215 Uiso 1 1 calc R U . . .
H38B H 0.2608 0.5650 0.1700 0.215 Uiso 1 1 calc R U . . .
H38C H 0.3058 0.5760 0.0663 0.215 Uiso 1 1 calc R U . . .
C39 C 0.6268(3) 0.2750(2) 0.3080(2) 0.0555(7) Uani 1 1 d . . . . .
H39A H 0.5845 0.2244 0.3605 0.067 Uiso 1 1 calc R U . . .
H39B H 0.6159 0.2735 0.2476 0.067 Uiso 1 1 calc R U . . .
C40 C 0.7566(3) 0.2497(2) 0.3286(2) 0.0538(7) Uani 1 1 d . . . . .
H40 H 0.7664 0.2628 0.3831 0.065 Uiso 1 1 calc R U . . .
C41 C 0.8005(4) 0.1411(3) 0.3622(3) 0.0684(9) Uani 1 1 d . . . . .
H41A H 0.7515 0.1015 0.4183 0.082 Uiso 1 1 calc R U . . .
H41B H 0.7923 0.1252 0.3100 0.082 Uiso 1 1 calc R U . . .
C42 C 0.9286(4) 0.1151(3) 0.3900(3) 0.0803(11) Uani 1 1 d . . . . .
H42A H 0.9359 0.1259 0.4457 0.096 Uiso 1 1 calc R U . . .
H42B H 0.9554 0.0451 0.4093 0.096 Uiso 1 1 calc R U . . .
C43 C 1.0044(4) 0.1756(4) 0.3082(4) 0.0891(12) Uani 1 1 d . . . . .
H43A H 1.0041 0.1589 0.2554 0.107 Uiso 1 1 calc R U . . .
H43B H 1.0864 0.1602 0.3293 0.107 Uiso 1 1 calc R U . . .
C44 C 0.9627(4) 0.2845(4) 0.2707(4) 0.0870(12) Uani 1 1 d . . . . .
H44A H 1.0111 0.3216 0.2130 0.104 Uiso 1 1 calc R U . . .
H44B H 0.9740 0.3032 0.3204 0.104 Uiso 1 1 calc R U . . .
C45 C 0.8335(3) 0.3117(3) 0.2451(3) 0.0657(8) Uani 1 1 d . . . . .
H45A H 0.8077 0.3815 0.2272 0.079 Uiso 1 1 calc R U . . .
H45B H 0.8240 0.3025 0.1888 0.079 Uiso 1 1 calc R U . . .
C46 C 0.35445(18) 0.62079(18) 0.55383(17) 0.0351(5) Uani 1 1 d . . . . .
C47 C 0.31460(19) 0.53086(19) 0.59921(16) 0.0364(5) Uani 1 1 d . . . . .
H47 H 0.2912 0.5036 0.6654 0.044 Uiso 1 1 calc R U . . .
C48 C 0.30871(19) 0.48016(18) 0.54786(17) 0.0358(5) Uani 1 1 d . . . . .
C49 C 0.33841(19) 0.52214(18) 0.45038(17) 0.0363(5) Uani 1 1 d . . . . .
H49 H 0.3319 0.4888 0.4149 0.044 Uiso 1 1 calc R U . . .
C50 C 0.37764(18) 0.61261(18) 0.40410(16) 0.0345(5) Uani 1 1 d . . . . .
C51 C 0.38592(18) 0.66197(18) 0.45596(17) 0.0343(4) Uani 1 1 d . . . . .
H51 H 0.4130 0.7237 0.4247 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3755(2) 0.67537(19) 0.60555(18) 0.0395(5) Uani 1 1 d . . . . .
C53 C 0.3986(3) 0.6660(2) 0.7614(2) 0.0490(6) Uani 1 1 d . . . . .
H53 H 0.4251 0.7308 0.7185 0.059 Uiso 1 1 calc R U . . .
C54 C 0.4975(3) 0.5989(2) 0.8272(2) 0.0512(6) Uani 1 1 d . . . . .
C55 C 0.6345(4) 0.5881(4) 0.9353(4) 0.0903(14) Uani 1 1 d D U . . .
H55A H 0.6246 0.5177 0.9642 0.108 Uiso 0.6 1 d R U P D 1
H55B H 0.6864 0.5464 0.9101 0.108 Uiso 0.4 1 d R U P E 2
C56A C 0.6125(7) 0.6119(7) 1.0206(5) 0.085(2) Uani 0.6 1 d D U P F 1
H56A H 0.5308 0.6056 1.0448 0.128 Uiso 0.6 1 calc R U P F 1
H56B H 0.6661 0.5662 1.0721 0.128 Uiso 0.6 1 calc R U P F 1
H56C H 0.6266 0.6789 0.9989 0.128 Uiso 0.6 1 calc R U P F 1
C57A C 0.7456(8) 0.5923(13) 0.8890(10) 0.150(6) Uani 0.6 1 d D U P F 1
H57A H 0.8062 0.5550 0.9371 0.225 Uiso 0.6 1 calc R U P F 1
H57B H 0.7492 0.5644 0.8450 0.225 Uiso 0.6 1 calc R U P F 1
H57C H 0.7593 0.6606 0.8526 0.225 Uiso 0.6 1 calc R U P F 1
C57B C 0.6977(15) 0.6820(11) 0.9129(14) 0.129(6) Uani 0.4 1 d D U P F 2
H57D H 0.7174 0.7169 0.8439 0.194 Uiso 0.4 1 calc R U P F 2
H57E H 0.6436 0.7261 0.9320 0.194 Uiso 0.4 1 calc R U P F 2
H57F H 0.7698 0.6594 0.9493 0.194 Uiso 0.4 1 calc R U P F 2
C56B C 0.6022(13) 0.5330(14) 1.0263(10) 0.121(5) Uani 0.4 1 d D U P F 2
H56D H 0.6725 0.4996 1.0648 0.181 Uiso 0.4 1 calc R U P F 2
H56E H 0.5533 0.5743 1.0514 0.181 Uiso 0.4 1 calc R U P F 2
H56F H 0.5570 0.4844 1.0298 0.181 Uiso 0.4 1 calc R U P F 2
C58 C 0.2880(3) 0.6812(3) 0.8207(2) 0.0566(7) Uani 1 1 d . . . . .
H58A H 0.2619 0.6171 0.8638 0.068 Uiso 1 1 calc R U . . .
H58B H 0.3090 0.7077 0.8614 0.068 Uiso 1 1 calc R U . . .
C59 C 0.1865(3) 0.7501(2) 0.7581(2) 0.0539(7) Uani 1 1 d . . . . .
H59 H 0.1733 0.7257 0.7126 0.065 Uiso 1 1 calc R U . . .
C60 C 0.2105(3) 0.8540(3) 0.6982(3) 0.0687(9) Uani 1 1 d . . . . .
H60A H 0.2816 0.8548 0.6565 0.082 Uiso 1 1 calc R U . . .
H60B H 0.2271 0.8793 0.7414 0.082 Uiso 1 1 calc R U . . .
C61 C 0.1078(4) 0.9214(3) 0.6354(3) 0.0795(10) Uani 1 1 d . . . . .
H61A H 0.0964 0.9010 0.5871 0.095 Uiso 1 1 calc R U . . .
H61B H 0.1260 0.9892 0.6007 0.095 Uiso 1 1 calc R U . . .
C62 C -0.0055(4) 0.9182(4) 0.6968(4) 0.0957(14) Uani 1 1 d . . . . .
H62A H 0.0028 0.9454 0.7403 0.115 Uiso 1 1 calc R U . . .
H62B H -0.0721 0.9588 0.6545 0.115 Uiso 1 1 calc R U . . .
C63 C -0.0308(4) 0.8146(4) 0.7554(4) 0.0896(13) Uani 1 1 d . . . . .
H63A H -0.0468 0.7899 0.7116 0.107 Uiso 1 1 calc R U . . .
H63B H -0.1022 0.8137 0.7968 0.107 Uiso 1 1 calc R U . . .
C64 C 0.0738(3) 0.7464(4) 0.8193(3) 0.0762(10) Uani 1 1 d . . . . .
H64A H 0.0849 0.7669 0.8676 0.091 Uiso 1 1 calc R U . . .
H64B H 0.0559 0.6785 0.8540 0.091 Uiso 1 1 calc R U . . .
C65 C 0.2855(2) 0.3766(2) 0.60718(18) 0.0419(5) Uani 1 1 d . . . . .
C66 C 0.3211(2) 0.2132(2) 0.6217(2) 0.0451(5) Uani 1 1 d . . . . .
H66 H 0.3076 0.1962 0.6912 0.054 Uiso 1 1 calc R U . . .
C67 C 0.4424(2) 0.1621(2) 0.6091(2) 0.0504(6) Uani 1 1 d . . . . .
C68 C 0.5718(4) 0.0098(3) 0.6786(5) 0.1047(19) Uani 1 1 d . . . . .
H68 H 0.6184 0.0421 0.6172 0.126 Uiso 1 1 calc R U . . .
C69 C 0.6329(5) 0.0007(7) 0.7606(8) 0.168(4) Uani 1 1 d . . . . .
H69A H 0.7108 -0.0383 0.7659 0.251 Uiso 1 1 calc R U . . .
H69B H 0.6418 0.0658 0.7500 0.251 Uiso 1 1 calc R U . . .
H69C H 0.5863 -0.0315 0.8202 0.251 Uiso 1 1 calc R U . . .
C70 C 0.5455(6) -0.0897(5) 0.6938(7) 0.147(3) Uani 1 1 d . . . . .
H70A H 0.6198 -0.1326 0.6972 0.220 Uiso 1 1 calc R U . . .
H70B H 0.4993 -0.1201 0.7539 0.220 Uiso 1 1 calc R U . . .
H70C H 0.5007 -0.0792 0.6398 0.220 Uiso 1 1 calc R U . . .
C71 C 0.2238(2) 0.1789(2) 0.5920(2) 0.0491(6) Uani 1 1 d . . . . .
H71A H 0.2327 0.2001 0.5221 0.059 Uiso 1 1 calc R U . . .
H71B H 0.2337 0.1066 0.6260 0.059 Uiso 1 1 calc R U . . .
C72 C 0.1001(2) 0.2188(2) 0.6145(2) 0.0473(6) Uani 1 1 d . . . . .
H72 H 0.0966 0.2907 0.5898 0.057 Uiso 1 1 calc R U . . .
C73 C 0.0704(3) 0.1734(3) 0.7217(2) 0.0633(8) Uani 1 1 d . . . . .
H73A H 0.1264 0.1887 0.7536 0.076 Uiso 1 1 calc R U . . .
H73B H 0.0799 0.1014 0.7487 0.076 Uiso 1 1 calc R U . . .
C74 C -0.0549(3) 0.2102(4) 0.7436(3) 0.0778(11) Uani 1 1 d . . . . .
H74A H -0.0714 0.1769 0.8139 0.093 Uiso 1 1 calc R U . . .
H74B H -0.0628 0.2812 0.7221 0.093 Uiso 1 1 calc R U . . .
C75 C -0.1435(3) 0.1914(3) 0.6933(4) 0.0780(10) Uani 1 1 d . . . . .
H75A H -0.1401 0.1201 0.7184 0.094 Uiso 1 1 calc R U . . .
H75B H -0.2239 0.2180 0.7065 0.094 Uiso 1 1 calc R U . . .
C76 C -0.1168(3) 0.2391(3) 0.5861(3) 0.0793(11) Uani 1 1 d . . . . .
H76A H -0.1274 0.3109 0.5603 0.095 Uiso 1 1 calc R U . . .
H76B H -0.1730 0.2238 0.5542 0.095 Uiso 1 1 calc R U . . .
C77 C 0.0078(3) 0.2038(3) 0.5631(3) 0.0650(8) Uani 1 1 d . . . . .
H77A H 0.0235 0.2393 0.4928 0.078 Uiso 1 1 calc R U . . .
H77B H 0.0151 0.1334 0.5819 0.078 Uiso 1 1 calc R U . . .
C78 C 0.4214(2) 0.64701(19) 0.30145(17) 0.0398(5) Uani 1 1 d . . . . .
C79 C 0.5444(2) 0.7535(2) 0.17133(18) 0.0457(6) Uani 1 1 d . . . . .
H79 H 0.5325 0.7098 0.1445 0.055 Uiso 1 1 calc R U . . .
C80 C 0.6749(2) 0.7426(3) 0.1854(2) 0.0520(7) Uani 1 1 d . . . . .
C81A C 0.8578(8) 0.7442(10) 0.1052(8) 0.082(3) Uani 0.6 1 d D U P G 1
H81A H 0.8721 0.7842 0.1356 0.099 Uiso 0.6 1 calc R U P G 1
C82A C 0.9133(11) 0.6399(13) 0.1632(15) 0.158(7) Uani 0.6 1 d D U P G 1
H82A H 0.9989 0.6370 0.1627 0.237 Uiso 0.6 1 calc R U P G 1
H82B H 0.8818 0.6144 0.2296 0.237 Uiso 0.6 1 calc R U P G 1
H82C H 0.8956 0.6004 0.1351 0.237 Uiso 0.6 1 calc R U P G 1
C83A C 0.9007(8) 0.7895(10) 0.0017(7) 0.117(4) Uani 0.6 1 d D U P G 1
H83A H 0.9849 0.7938 -0.0017 0.175 Uiso 0.6 1 calc R U P G 1
H83B H 0.8885 0.7490 -0.0271 0.175 Uiso 0.6 1 calc R U P G 1
H83C H 0.8568 0.8551 -0.0335 0.175 Uiso 0.6 1 calc R U P G 1
C81B C 0.8763(13) 0.6865(17) 0.1359(13) 0.092(5) Uani 0.4 1 d D U P G 2
H81B H 0.8947 0.6703 0.2026 0.111 Uiso 0.4 1 calc R U P G 2
C82B C 0.9131(13) 0.6011(16) 0.1185(18) 0.145(7) Uani 0.4 1 d D U P G 2
H82D H 0.8801 0.5445 0.1699 0.217 Uiso 0.4 1 calc R U P G 2
H82E H 0.8842 0.6157 0.0565 0.217 Uiso 0.4 1 calc R U P G 2
H82F H 0.9992 0.5864 0.1176 0.217 Uiso 0.4 1 calc R U P G 2
C83B C 0.919(2) 0.7792(18) 0.064(2) 0.183(10) Uani 0.4 1 d D U P G 2
H83D H 0.8899 0.8307 0.0823 0.275 Uiso 0.4 1 calc R U P G 2
H83E H 1.0057 0.7693 0.0614 0.275 Uiso 0.4 1 calc R U P G 2
H83F H 0.8907 0.7986 0.0004 0.275 Uiso 0.4 1 calc R U P G 2
C84 C 0.4982(3) 0.8587(3) 0.1005(2) 0.0576(7) Uani 1 1 d . . . . .
H84A H 0.5078 0.9018 0.1279 0.069 Uiso 1 1 calc R U . . .
H84B H 0.5469 0.8782 0.0402 0.069 Uiso 1 1 calc R U . . .
C85 C 0.3699(3) 0.8746(3) 0.0767(2) 0.0610(7) Uani 1 1 d . . . . .
H85 H 0.3227 0.8503 0.1388 0.073 Uiso 1 1 calc R U . . .
C86 C 0.3492(4) 0.8172(3) 0.0255(3) 0.0777(10) Uani 1 1 d . . . . .
H86A H 0.3986 0.8372 -0.0344 0.093 Uiso 1 1 calc R U . . .
H86B H 0.3734 0.7466 0.0674 0.093 Uiso 1 1 calc R U . . .
C87 C 0.2213(4) 0.8347(4) 0.0014(4) 0.0981(15) Uani 1 1 d . . . . .
H87A H 0.1728 0.8080 0.0617 0.118 Uiso 1 1 calc R U . . .
H87B H 0.2120 0.7997 -0.0348 0.118 Uiso 1 1 calc R U . . .
C88 C 0.1774(5) 0.9436(5) -0.0586(4) 0.1099(18) Uani 1 1 d . . . . .
H88A H 0.2202 0.9687 -0.1218 0.132 Uiso 1 1 calc R U . . .
H88B H 0.0925 0.9527 -0.0702 0.132 Uiso 1 1 calc R U . . .
C89 C 0.1951(5) 0.9991(5) -0.0096(5) 0.1169(19) Uani 1 1 d . . . . .
H89A H 0.1448 0.9791 0.0499 0.140 Uiso 1 1 calc R U . . .
H89B H 0.1702 1.0695 -0.0519 0.140 Uiso 1 1 calc R U . . .
C90 C 0.3251(5) 0.9831(4) 0.0167(4) 0.0955(14) Uani 1 1 d . . . . .
H90A H 0.3745 1.0104 -0.0430 0.115 Uiso 1 1 calc R U . . .
H90B H 0.3317 1.0182 0.0534 0.115 Uiso 1 1 calc R U . . .
C91A C 1.0195(13) 0.5261(16) 0.4290(18) 0.161(7) Uani 0.5 1 d D U P C 1
C92A C 1.0444(17) 0.4707(12) 0.3799(13) 0.158(6) Uani 0.5 1 d D U P C 1
H92A H 1.0683 0.4020 0.4257 0.237 Uiso 0.5 1 calc R U P C 1
H92B H 1.1084 0.4947 0.3321 0.237 Uiso 0.5 1 calc R U P C 1
H92C H 0.9739 0.4766 0.3474 0.237 Uiso 0.5 1 calc R U P C 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.220(3) . ?
O2 C9 1.326(3) . ?
O2 C10 1.459(4) . ?
O3 C9 1.212(3) . ?
O4 C20 1.230(3) . ?
O5 C22 1.330(4) . ?
O5 C23 1.458(5) . ?
O6 C22 1.202(4) . ?
O7 C33 1.221(4) . ?
O8 C35 1.328(4) . ?
O8 C36 1.461(4) . ?
O9 C35 1.211(4) . ?
O10 C52 1.226(3) . ?
O11 C54 1.328(3) . ?
O11 C55 1.457(5) . ?
O12 C54 1.212(4) . ?
O13 C65 1.222(3) . ?
O14 C67 1.327(4) . ?
O14 C68 1.470(4) . ?
O15 C67 1.199(4) . ?
O16 C78 1.224(3) . ?
O17 C80 1.322(3) . ?
O17 C81A 1.403(10) . ?
O17 C81B 1.655(17) . ?
O18 C80 1.193(3) . ?
N1 C7 1.346(4) . ?
N1 C8 1.443(3) . ?
N2 C20 1.352(3) . ?
N2 C21 1.450(3) . ?
N3 C33 1.347(4) . ?
N3 C34 1.454(3) . ?
N4 C52 1.350(3) . ?
N4 C53 1.448(3) . ?
N5 C65 1.349(3) . ?
N5 C66 1.438(3) . ?
N6 C78 1.345(3) . ?
N6 C79 1.449(3) . ?
N7A C91A 1.137(18) . ?
C1 C2 1.390(4) . ?
C1 C6 1.402(3) . ?
C1 C7 1.502(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.393(3) . ?
C3 C20 1.496(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.386(4) . ?
C5 C33 1.508(3) . ?
C8 C9 1.522(4) . ?
C8 C13 1.541(4) . ?
C10 C12 1.499(5) . ?
C10 C11 1.506(6) . ?
C13 C14 1.530(4) . ?
C14 C15 1.527(4) . ?
C14 C19 1.532(4) . ?
C15 C16 1.531(4) . ?
C16 C17 1.514(6) . ?
C17 C18 1.508(6) . ?
C18 C19 1.532(5) . ?
C21 C22 1.506(5) . ?
C21 C26 1.543(4) . ?
C23 C24 1.505(7) . ?
C23 C25 1.515(7) . ?
C26 C27 1.515(6) . ?
C27 C28 1.523(6) . ?
C27 C32 1.526(5) . ?
C28 C29 1.515(7) . ?
C29 C30 1.519(7) . ?
C30 C31 1.523(9) . ?
C31 C32 1.526(9) . ?
C34 C35 1.509(4) . ?
C34 C39 1.542(4) . ?
C36 C38 1.477(9) . ?
C36 C37 1.525(6) . ?
C39 C40 1.511(4) . ?
C40 C45 1.517(5) . ?
C40 C41 1.531(5) . ?
C41 C42 1.518(6) . ?
C42 C43 1.488(7) . ?
C43 C44 1.522(7) . ?
C44 C45 1.522(6) . ?
C46 C47 1.386(4) . ?
C46 C51 1.396(3) . ?
C46 C52 1.504(3) . ?
C47 C48 1.398(3) . ?
C48 C49 1.386(3) . ?
C48 C65 1.501(4) . ?
C49 C50 1.390(4) . ?
C50 C51 1.393(3) . ?
C50 C78 1.503(3) . ?
C53 C54 1.513(4) . ?
C53 C58 1.547(4) . ?
C55 C56B 1.330(14) . ?
C55 C57A 1.398(10) . ?
C55 C56A 1.548(8) . ?
C55 C57B 1.636(12) . ?
C58 C59 1.520(4) . ?
C59 C60 1.509(5) . ?
C59 C64 1.522(5) . ?
C60 C61 1.526(6) . ?
C61 C62 1.529(7) . ?
C62 C63 1.507(7) . ?
C63 C64 1.552(6) . ?
C66 C67 1.526(4) . ?
C66 C71 1.536(4) . ?
C68 C69 1.484(11) . ?
C68 C70 1.548(9) . ?
C71 C72 1.527(4) . ?
C72 C73 1.519(4) . ?
C72 C77 1.527(4) . ?
C73 C74 1.523(5) . ?
C74 C75 1.515(6) . ?
C75 C76 1.512(7) . ?
C76 C77 1.514(5) . ?
C79 C80 1.517(4) . ?
C79 C84 1.526(4) . ?
C81A C82A 1.504(15) . ?
C81A C83A 1.505(12) . ?
C81B C82B 1.478(19) . ?
C81B C83B 1.49(2) . ?
C84 C85 1.519(4) . ?
C85 C90 1.526(6) . ?
C85 C86 1.534(5) . ?
C86 C87 1.512(6) . ?
C87 C88 1.529(8) . ?
C88 C89 1.469(9) . ?
C89 C90 1.548(7) . ?
C91A C92A 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O2 C10 117.0(2) . . ?
C22 O5 C23 117.9(4) . . ?
C35 O8 C36 118.9(3) . . ?
C54 O11 C55 118.2(3) . . ?
C67 O14 C68 118.0(3) . . ?
C80 O17 C81A 117.7(4) . . ?
C80 O17 C81B 114.5(6) . . ?
C7 N1 C8 122.5(2) . . ?
C20 N2 C21 121.0(2) . . ?
C33 N3 C34 122.1(2) . . ?
C52 N4 C53 121.7(2) . . ?
C65 N5 C66 121.4(2) . . ?
C78 N6 C79 121.8(2) . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 C7 117.1(2) . . ?
C6 C1 C7 123.1(2) . . ?
C3 C2 C1 120.6(2) . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 C20 124.8(2) . . ?
C4 C3 C20 115.5(2) . . ?
C5 C4 C3 120.5(2) . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 C33 123.1(2) . . ?
C6 C5 C33 116.8(2) . . ?
C5 C6 C1 120.3(2) . . ?
O1 C7 N1 123.1(2) . . ?
O1 C7 C1 120.9(2) . . ?
N1 C7 C1 116.0(2) . . ?
N1 C8 C9 109.3(2) . . ?
N1 C8 C13 111.9(2) . . ?
C9 C8 C13 107.3(2) . . ?
O3 C9 O2 124.1(3) . . ?
O3 C9 C8 123.3(2) . . ?
O2 C9 C8 112.5(2) . . ?
O2 C10 C12 106.0(3) . . ?
O2 C10 C11 109.5(3) . . ?
C12 C10 C11 112.5(3) . . ?
C14 C13 C8 115.8(2) . . ?
C15 C14 C13 113.2(2) . . ?
C15 C14 C19 111.0(2) . . ?
C13 C14 C19 108.8(2) . . ?
C14 C15 C16 111.5(3) . . ?
C17 C16 C15 111.2(3) . . ?
C18 C17 C16 110.1(3) . . ?
C17 C18 C19 110.4(3) . . ?
C18 C19 C14 113.1(3) . . ?
O4 C20 N2 122.5(2) . . ?
O4 C20 C3 120.8(2) . . ?
N2 C20 C3 116.6(2) . . ?
N2 C21 C22 110.2(3) . . ?
N2 C21 C26 110.8(2) . . ?
C22 C21 C26 111.7(3) . . ?
O6 C22 O5 125.3(3) . . ?
O6 C22 C21 125.0(3) . . ?
O5 C22 C21 109.7(3) . . ?
O5 C23 C24 107.8(3) . . ?
O5 C23 C25 104.6(4) . . ?
C24 C23 C25 111.7(4) . . ?
C27 C26 C21 113.8(3) . . ?
C26 C27 C28 112.9(3) . . ?
C26 C27 C32 112.2(4) . . ?
C28 C27 C32 109.4(4) . . ?
C29 C28 C27 114.1(3) . . ?
C28 C29 C30 111.4(5) . . ?
C29 C30 C31 111.2(4) . . ?
C30 C31 C32 112.5(4) . . ?
C27 C32 C31 111.9(4) . . ?
O7 C33 N3 123.1(2) . . ?
O7 C33 C5 121.1(2) . . ?
N3 C33 C5 115.7(2) . . ?
N3 C34 C35 109.3(2) . . ?
N3 C34 C39 111.2(2) . . ?
C35 C34 C39 108.9(2) . . ?
O9 C35 O8 124.3(3) . . ?
O9 C35 C34 124.9(3) . . ?
O8 C35 C34 110.6(2) . . ?
O8 C36 C38 108.0(4) . . ?
O8 C36 C37 106.4(3) . . ?
C38 C36 C37 110.5(5) . . ?
C40 C39 C34 113.8(2) . . ?
C39 C40 C45 113.7(3) . . ?
C39 C40 C41 111.7(3) . . ?
C45 C40 C41 110.2(3) . . ?
C42 C41 C40 111.2(3) . . ?
C43 C42 C41 110.8(4) . . ?
C42 C43 C44 112.1(3) . . ?
C43 C44 C45 111.8(4) . . ?
C40 C45 C44 111.3(3) . . ?
C47 C46 C51 119.9(2) . . ?
C47 C46 C52 123.7(2) . . ?
C51 C46 C52 116.3(2) . . ?
C46 C47 C48 120.2(2) . . ?
C49 C48 C47 119.6(2) . . ?
C49 C48 C65 124.2(2) . . ?
C47 C48 C65 115.7(2) . . ?
C48 C49 C50 120.6(2) . . ?
C49 C50 C51 119.7(2) . . ?
C49 C50 C78 116.9(2) . . ?
C51 C50 C78 123.1(2) . . ?
C50 C51 C46 120.0(2) . . ?
O10 C52 N4 122.5(2) . . ?
O10 C52 C46 121.7(2) . . ?
N4 C52 C46 115.7(2) . . ?
N4 C53 C54 109.3(2) . . ?
N4 C53 C58 110.6(2) . . ?
C54 C53 C58 110.6(2) . . ?
O12 C54 O11 124.2(3) . . ?
O12 C54 C53 125.0(2) . . ?
O11 C54 C53 110.8(3) . . ?
C56B C55 O11 113.2(7) . . ?
C57A C55 O11 115.7(7) . . ?
C57A C55 C56A 119.7(6) . . ?
O11 C55 C56A 106.8(4) . . ?
C56B C55 C57B 116.8(11) . . ?
O11 C55 C57B 98.2(6) . . ?
C59 C58 C53 113.0(2) . . ?
C60 C59 C58 113.8(3) . . ?
C60 C59 C64 110.6(3) . . ?
C58 C59 C64 110.4(3) . . ?
C59 C60 C61 112.8(3) . . ?
C60 C61 C62 110.6(4) . . ?
C63 C62 C61 110.5(4) . . ?
C62 C63 C64 111.7(4) . . ?
C59 C64 C63 110.6(4) . . ?
O13 C65 N5 122.7(3) . . ?
O13 C65 C48 121.1(2) . . ?
N5 C65 C48 116.1(2) . . ?
N5 C66 C67 109.0(2) . . ?
N5 C66 C71 111.5(2) . . ?
C67 C66 C71 111.0(2) . . ?
O15 C67 O14 124.7(3) . . ?
O15 C67 C66 124.9(3) . . ?
O14 C67 C66 110.4(2) . . ?
O14 C68 C69 106.9(5) . . ?
O14 C68 C70 105.5(4) . . ?
C69 C68 C70 112.6(6) . . ?
C72 C71 C66 112.8(2) . . ?
C73 C72 C77 109.8(3) . . ?
C73 C72 C71 112.4(2) . . ?
C77 C72 C71 110.9(2) . . ?
C72 C73 C74 112.2(3) . . ?
C75 C74 C73 110.9(3) . . ?
C76 C75 C74 110.1(3) . . ?
C75 C76 C77 111.3(3) . . ?
C76 C77 C72 112.8(3) . . ?
O16 C78 N6 122.8(2) . . ?
O16 C78 C50 120.7(2) . . ?
N6 C78 C50 116.4(2) . . ?
N6 C79 C80 108.6(2) . . ?
N6 C79 C84 111.8(2) . . ?
C80 C79 C84 110.4(2) . . ?
O18 C80 O17 123.9(3) . . ?
O18 C80 C79 125.6(2) . . ?
O17 C80 C79 110.4(2) . . ?
O17 C81A C82A 103.1(10) . . ?
O17 C81A C83A 110.8(7) . . ?
C82A C81A C83A 113.3(12) . . ?
C82B C81B C83B 116.4(17) . . ?
C82B C81B O17 114.7(11) . . ?
C83B C81B O17 91.6(16) . . ?
C85 C84 C79 113.9(2) . . ?
C84 C85 C90 111.1(3) . . ?
C84 C85 C86 112.2(3) . . ?
C90 C85 C86 110.3(3) . . ?
C87 C86 C85 111.6(4) . . ?
C86 C87 C88 111.4(4) . . ?
C89 C88 C87 111.1(4) . . ?
C88 C89 C90 112.4(5) . . ?
C85 C90 C89 111.0(4) . . ?
N7A C91A C92A 156(3) . . ?



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