#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/56/2225634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225634
loop_
_publ_author_name
'Schuetz, Denise'
'Margraf, Dominik'
'Prisner, Thomas F.'
'Bats, Jan W.'
_publ_section_title
;
 4,4',4''-(Methanetriyl)triphenyl
 tris(2,2,5,5-tetramethyl-1-oxyl-3-pyrroline-3-carboxylate) benzene
 trisolvate
;
_journal_coeditor_code           LH5001
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o729
_journal_page_last               o730
_journal_paper_doi               10.1107/S1600536810007294
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C46 H52 N3 O9, 3C6 H6'
_chemical_formula_moiety         'C46 H52 N3 O9, 3(C6 H6)'
_chemical_formula_sum            'C64 H70 N3 O9'
_chemical_formula_weight         1025.23
_chemical_name_systematic
;
4,4',4''-(Methanetriyl)triphenyl
tris(2,2,5,5-tetramethyl-1-oxyl-3-pyrroline-3-carboxylate)
benzene trisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.324(10)
_cell_angle_beta                 92.765(11)
_cell_angle_gamma                105.308(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0810(13)
_cell_length_b                   11.7372(16)
_cell_length_c                   26.241(4)
_cell_measurement_reflns_used    204
_cell_measurement_temperature    164(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2951.0(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      164(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43135
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         297
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.09P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                6172
_reflns_number_total             12901
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5001.cif
_cod_data_source_block           I
_cod_original_cell_volume        2951.1(7)
_cod_database_code               2225634
_cod_database_fobs_code          2225634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O O1 0.53115(18) -0.01253(13) 0.36733(6) 0.0452(4) Uani d . 1 . .
O O2 0.72796(17) 0.08878(15) 0.41627(7) 0.0503(5) Uani d . 1 . .
O O3 0.6843(2) -0.28486(17) 0.51844(8) 0.0653(6) Uani d . 1 . .
O O4 0.81097(19) 0.83869(14) 0.30718(7) 0.0582(5) Uani d . 1 . .
O O5 0.8868(2) 0.81827(17) 0.22723(9) 0.0745(6) Uani d . 1 . .
O O6 1.12533(19) 1.29224(14) 0.25223(7) 0.0590(5) Uani d . 1 . .
O O7 0.4972(2) 0.25906(19) 0.03656(8) 0.0798(7) Uani d . 1 . .
O O8 0.5327(5) 0.4303(3) 0.02292(14) 0.0667(13) Uani d P 0.494(2) A 1
O O9 0.5887(5) 0.2649(4) -0.17679(13) 0.0756(15) Uani d P 0.494(2) A 1
O O8' 0.5441(5) 0.1012(3) 0.01896(14) 0.0781(14) Uani d P 0.506(2) A 2
O O9' 0.5181(7) 0.1270(5) -0.18702(15) 0.122(2) Uani d P 0.506(2) A 2
N N1 0.6415(2) -0.24001(18) 0.48143(8) 0.0458(5) Uani d . 1 . .
N N2 1.0619(2) 1.20024(17) 0.27055(8) 0.0469(6) Uani d . 1 . .
N N3 0.5720(5) 0.2458(5) -0.13101(17) 0.0466(12) Uiso d P 0.494(2) A 1
N N3' 0.5159(6) 0.1762(6) -0.1401(2) 0.0668(15) Uiso d P 0.506(2) A 2
C C1 0.4798(2) 0.35575(19) 0.25423(9) 0.0358(6) Uani d . 1 . .
H H1A 0.3826 0.3572 0.2595 0.043 Uiso calc R 1 . .
C C2 0.5085(2) 0.26105(19) 0.28438(9) 0.0327(5) Uani d . 1 . .
C C3 0.5311(3) 0.1558(2) 0.26070(9) 0.0453(6) Uani d . 1 . .
H H3A 0.5387 0.1441 0.2245 0.054 Uiso calc R 1 . .
C C4 0.5429(3) 0.0661(2) 0.28895(9) 0.0437(6) Uani d . 1 . .
H H4A 0.5576 -0.0063 0.2722 0.052 Uiso calc R 1 . .
C C5 0.5329(2) 0.08435(19) 0.34088(9) 0.0381(6) Uani d . 1 . .
C C6 0.5110(3) 0.1883(2) 0.36585(10) 0.0483(7) Uani d . 1 . .
H H6A 0.5029 0.1996 0.4020 0.058 Uiso calc R 1 . .
C C7 0.5011(3) 0.2761(2) 0.33715(10) 0.0452(7) Uani d . 1 . .
H H7A 0.4887 0.3491 0.3543 0.054 Uiso calc R 1 . .
C C8 0.6331(3) -0.0003(2) 0.40459(9) 0.0367(6) Uani d . 1 . .
C C9 0.6121(2) -0.1091(2) 0.42854(9) 0.0348(6) Uani d . 1 . .
C C10 0.5068(2) -0.2069(2) 0.41613(9) 0.0372(6) Uani d . 1 . .
H H10A 0.4356 -0.2158 0.3896 0.045 Uiso calc R 1 . .
C C11 0.5119(3) -0.3016(2) 0.44818(10) 0.0426(6) Uani d . 1 . .
C C12 0.5255(3) -0.4162(2) 0.41644(11) 0.0627(8) Uani d . 1 . .
H H12A 0.6038 -0.3974 0.3955 0.094 Uiso calc R 1 . .
H H12B 0.4406 -0.4545 0.3937 0.094 Uiso calc R 1 . .
H H12C 0.5407 -0.4708 0.4397 0.094 Uiso calc R 1 . .
C C13 0.3917(3) -0.3261(3) 0.48212(11) 0.0567(8) Uani d . 1 . .
H H13A 0.3862 -0.2505 0.5021 0.085 Uiso calc R 1 . .
H H13B 0.4066 -0.3798 0.5058 0.085 Uiso calc R 1 . .
H H13C 0.3053 -0.3638 0.4602 0.085 Uiso calc R 1 . .
C C14 0.7124(2) -0.1188(2) 0.47093(9) 0.0409(6) Uani d . 1 . .
C C15 0.8546(3) -0.1184(3) 0.45284(12) 0.0599(8) Uani d . 1 . .
H H15A 0.8436 -0.1776 0.4214 0.090 Uiso calc R 1 . .
H H15B 0.9102 -0.1388 0.4800 0.090 Uiso calc R 1 . .
H H15C 0.9011 -0.0387 0.4456 0.090 Uiso calc R 1 . .
C C16 0.7252(3) -0.0275(3) 0.51980(10) 0.0613(8) Uani d . 1 . .
H H16A 0.6329 -0.0289 0.5303 0.092 Uiso calc R 1 . .
H H16B 0.7717 0.0526 0.5130 0.092 Uiso calc R 1 . .
H H16C 0.7791 -0.0476 0.5475 0.092 Uiso calc R 1 . .
C C17 0.5699(2) 0.4829(2) 0.27361(9) 0.0381(6) Uani d . 1 . .
C C18 0.7073(2) 0.5096(2) 0.29182(9) 0.0398(6) Uani d . 1 . .
H H18A 0.7467 0.4464 0.2967 0.048 Uiso calc R 1 . .
C C19 0.7888(3) 0.6274(2) 0.30317(10) 0.0444(6) Uani d . 1 . .
H H19A 0.8833 0.6450 0.3155 0.053 Uiso calc R 1 . .
C C20 0.7306(3) 0.7174(2) 0.29620(11) 0.0516(7) Uani d . 1 . .
C C21 0.5926(3) 0.6943(2) 0.28051(15) 0.0825(11) Uani d . 1 . .
H H21A 0.5525 0.7580 0.2776 0.099 Uiso calc R 1 . .
C C22 0.5140(3) 0.5773(2) 0.26915(14) 0.0728(10) Uani d . 1 . .
H H22A 0.4188 0.5606 0.2580 0.087 Uiso calc R 1 . .
C C23 0.8817(3) 0.8800(2) 0.26730(13) 0.0531(7) Uani d . 1 . .
C C24 0.9470(3) 1.0102(2) 0.27938(11) 0.0443(6) Uani d . 1 . .
C C25 0.9442(3) 1.0799(2) 0.32329(11) 0.0492(7) Uani d . 1 . .
H H25A 0.9021 1.0508 0.3522 0.059 Uiso calc R 1 . .
C C26 1.0145(3) 1.2103(2) 0.32310(10) 0.0470(7) Uani d . 1 . .
C C27 1.1365(3) 1.2618(3) 0.36340(11) 0.0623(8) Uani d . 1 . .
H H27A 1.2006 1.2119 0.3597 0.093 Uiso calc R 1 . .
H H27B 1.1039 1.2636 0.3980 0.093 Uiso calc R 1 . .
H H27C 1.1840 1.3434 0.3586 0.093 Uiso calc R 1 . .
C C28 0.9105(3) 1.2851(2) 0.32690(13) 0.0644(8) Uani d . 1 . .
H H28A 0.8336 1.2492 0.3002 0.097 Uiso calc R 1 . .
H H28B 0.9562 1.3669 0.3218 0.097 Uiso calc R 1 . .
H H28C 0.8754 1.2870 0.3611 0.097 Uiso calc R 1 . .
C C29 1.0226(3) 1.0784(2) 0.24016(10) 0.0535(7) Uani d . 1 . .
C C30 1.1532(4) 1.0425(2) 0.22696(14) 0.0836(11) Uani d . 1 . .
H H30A 1.2097 1.0462 0.2589 0.125 Uiso calc R 1 . .
H H30B 1.2059 1.0974 0.2058 0.125 Uiso calc R 1 . .
H H30C 1.1279 0.9606 0.2077 0.125 Uiso calc R 1 . .
C C31 0.9301(5) 1.0754(3) 0.19274(13) 0.1072(15) Uani d . 1 . .
H H31A 0.8484 1.0998 0.2033 0.161 Uiso calc R 1 . .
H H31B 0.9013 0.9940 0.1730 0.161 Uiso calc R 1 . .
H H31C 0.9805 1.1306 0.1711 0.161 Uiso calc R 1 . .
C C32 0.4854(3) 0.3272(2) 0.19600(9) 0.0384(6) Uani d . 1 . .
C C33 0.6103(3) 0.3336(2) 0.17411(10) 0.0512(7) Uani d . 1 A .
H H33A 0.6937 0.3539 0.1960 0.061 Uiso calc R 1 . .
C C34 0.6145(3) 0.3109(2) 0.12123(11) 0.0534(7) Uani d . 1 . .
H H34A 0.7000 0.3162 0.1067 0.064 Uiso calc R 1 A .
C C35 0.4927(3) 0.2805(2) 0.08983(9) 0.0479(7) Uani d . 1 A .
C C36 0.3685(3) 0.2738(2) 0.10991(10) 0.0508(7) Uani d . 1 . .
H H36A 0.2856 0.2534 0.0877 0.061 Uiso calc R 1 A .
C C37 0.3655(3) 0.2974(2) 0.16310(10) 0.0435(6) Uani d . 1 A .
H H37A 0.2796 0.2930 0.1772 0.052 Uiso calc R 1 . .
C C38 0.5259(5) 0.3267(5) 0.00924(18) 0.0342(11) Uiso d P 0.494(2) A 1
C C39 0.5383(5) 0.2737(6) -0.0439(2) 0.0372(13) Uiso d P 0.494(2) A 1
C C40 0.5269(6) 0.1600(6) -0.0584(3) 0.0435(19) Uiso d P 0.494(2) A 1
H H40A 0.5123 0.1041 -0.0350 0.052 Uiso calc PR 0.494(2) A 1
C C41 0.5385(8) 0.1254(7) -0.1142(3) 0.062(2) Uiso d P 0.494(2) A 1
C C42 0.6402(8) 0.0620(7) -0.1295(3) 0.088(2) Uiso d P 0.494(2) A 1
H H42A 0.7313 0.1072 -0.1123 0.131 Uiso calc PR 0.494(2) A 1
H H42B 0.6438 0.0537 -0.1671 0.131 Uiso calc PR 0.494(2) A 1
H H42C 0.6141 -0.0176 -0.1194 0.131 Uiso calc PR 0.494(2) A 1
C C43 0.3930(7) 0.0497(7) -0.1432(3) 0.088(2) Uiso d P 0.494(2) A 1
H H43A 0.4031 0.0283 -0.1800 0.132 Uiso calc PR 0.494(2) A 1
H H43B 0.3267 0.0975 -0.1391 0.132 Uiso calc PR 0.494(2) A 1
H H43C 0.3595 -0.0234 -0.1282 0.132 Uiso calc PR 0.494(2) A 1
C C44 0.5595(5) 0.3435(5) -0.0885(2) 0.0382(12) Uiso d P 0.494(2) A 1
C C45 0.6952(6) 0.4419(5) -0.0809(2) 0.0639(17) Uiso d P 0.494(2) A 1
H H45A 0.7710 0.4084 -0.0721 0.096 Uiso calc PR 0.494(2) A 1
H H45B 0.6908 0.5052 -0.0528 0.096 Uiso calc PR 0.494(2) A 1
H H45C 0.7110 0.4754 -0.1129 0.096 Uiso calc PR 0.494(2) A 1
C C46 0.4390(6) 0.3926(5) -0.1013(2) 0.0616(17) Uiso d P 0.494(2) A 1
H H46A 0.3529 0.3279 -0.1056 0.092 Uiso calc PR 0.494(2) A 1
H H46B 0.4521 0.4257 -0.1335 0.092 Uiso calc PR 0.494(2) A 1
H H46C 0.4345 0.4557 -0.0731 0.092 Uiso calc PR 0.494(2) A 1
C C38' 0.5238(5) 0.1855(5) 0.00195(19) 0.0417(13) Uiso d P 0.506(2) A 2
C C39' 0.5230(6) 0.2059(8) -0.0516(2) 0.0424(16) Uiso d P 0.506(2) A 2
C C40' 0.5158(5) 0.3052(5) -0.0676(2) 0.0384(12) Uiso d P 0.506(2) A 2
H H40B 0.5116 0.3748 -0.0449 0.046 Uiso calc PR 0.506(2) A 2
C C41' 0.5147(5) 0.2980(5) -0.1243(2) 0.0438(13) Uiso d P 0.506(2) A 2
C C42' 0.6415(7) 0.3871(6) -0.1412(3) 0.082(2) Uiso d P 0.506(2) A 2
H H42D 0.7265 0.3733 -0.1269 0.123 Uiso calc PR 0.506(2) A 2
H H42E 0.6399 0.4693 -0.1282 0.123 Uiso calc PR 0.506(2) A 2
H H42F 0.6382 0.3750 -0.1790 0.123 Uiso calc PR 0.506(2) A 2
C C43' 0.3833(6) 0.3192(5) -0.1471(2) 0.0643(17) Uiso d P 0.506(2) A 2
H H43D 0.3028 0.2629 -0.1366 0.096 Uiso calc PR 0.506(2) A 2
H H43E 0.3810 0.3068 -0.1849 0.096 Uiso calc PR 0.506(2) A 2
H H43F 0.3814 0.4014 -0.1343 0.096 Uiso calc PR 0.506(2) A 2
C C44' 0.5244(8) 0.1077(7) -0.0966(4) 0.071(3) Uiso d P 0.506(2) A 2
C C45' 0.6756(9) 0.0850(9) -0.0961(4) 0.119(3) Uiso d P 0.506(2) A 2
H H45D 0.7463 0.1620 -0.0920 0.178 Uiso calc PR 0.506(2) A 2
H H45E 0.6832 0.0357 -0.1287 0.178 Uiso calc PR 0.506(2) A 2
H H45F 0.6891 0.0435 -0.0672 0.178 Uiso calc PR 0.506(2) A 2
C C46' 0.4074(8) -0.0006(6) -0.1012(3) 0.092(2) Uiso d P 0.506(2) A 2
H H46D 0.3208 0.0223 -0.1002 0.139 Uiso calc PR 0.506(2) A 2
H H46E 0.4172 -0.0432 -0.0723 0.139 Uiso calc PR 0.506(2) A 2
H H46F 0.4065 -0.0529 -0.1339 0.139 Uiso calc PR 0.506(2) A 2
C C47 0.2098(3) -0.3127(3) 0.28489(12) 0.0630(8) Uani d . 1 . .
H H47A 0.2370 -0.3313 0.2512 0.076 Uiso calc R 1 . .
C C48 0.1703(3) -0.4011(2) 0.31486(12) 0.0572(8) Uani d . 1 . .
H H48A 0.1703 -0.4810 0.3018 0.069 Uiso calc R 1 . .
C C49 0.1310(3) -0.3743(3) 0.36369(12) 0.0563(7) Uani d . 1 . .
H H49A 0.1036 -0.4355 0.3842 0.068 Uiso calc R 1 . .
C C50 0.1314(3) -0.2589(3) 0.38264(13) 0.0654(8) Uani d . 1 . .
H H50A 0.1049 -0.2404 0.4164 0.078 Uiso calc R 1 . .
C C51 0.1698(3) -0.1704(3) 0.35336(16) 0.0736(10) Uani d . 1 . .
H H51A 0.1693 -0.0908 0.3666 0.088 Uiso calc R 1 . .
C C52 0.2094(3) -0.1976(3) 0.30418(16) 0.0753(10) Uani d . 1 . .
H H52A 0.2364 -0.1363 0.2837 0.090 Uiso calc R 1 . .
C C53 0.9261(6) 0.5700(5) 0.4825(2) 0.1024(15) Uani d . 1 . .
H H53A 0.8736 0.6184 0.4701 0.123 Uiso calc R 1 . .
C C54 0.8921(4) 0.4510(6) 0.46383(17) 0.0996(13) Uani d . 1 . .
H H54A 0.8164 0.4167 0.4383 0.119 Uiso calc R 1 . .
C C55 0.9666(7) 0.3799(4) 0.4815(2) 0.1074(17) Uani d . 1 . .
H H55A 0.9427 0.2965 0.4685 0.129 Uiso calc R 1 . .
C C56 0.9982(5) 0.3708(5) 0.1088(3) 0.130(2) Uani d . 1 . .
H H56A 1.0264 0.2992 0.1037 0.155 Uiso calc R 1 . .
C C57 1.0004(4) 0.4293(7) 0.1570(3) 0.118(2) Uani d . 1 . .
H H57A 1.0253 0.3970 0.1860 0.142 Uiso calc R 1 . .
C C58 0.9666(4) 0.5348(6) 0.1639(2) 0.1088(15) Uani d . 1 . .
H H58A 0.9696 0.5765 0.1980 0.131 Uiso calc R 1 . .
C C59 0.9297(5) 0.5806(5) 0.1240(3) 0.1202(17) Uani d . 1 . .
H H59A 0.9081 0.6552 0.1295 0.144 Uiso calc R 1 . .
C C60 0.9229(6) 0.5220(7) 0.0763(3) 0.137(2) Uani d . 1 . .
H H60A 0.8950 0.5553 0.0481 0.164 Uiso calc R 1 . .
C C61 0.9551(6) 0.4146(6) 0.0666(2) 0.143(2) Uani d . 1 . .
H H61A 0.9481 0.3723 0.0324 0.171 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
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
C8 O1 C5 . . 118.87(18) ?
C23 O4 C20 . . 115.0(2) ?
C38 O7 C35 . . 128.4(3) ?
C38' O7 C35 . . 140.5(3) ?
O3 N1 C11 . . 122.38(19) ?
O3 N1 C14 . . 122.5(2) ?
C11 N1 C14 . . 115.02(18) ?
O6 N2 C29 . . 122.8(2) ?
O6 N2 C26 . . 121.55(19) ?
C29 N2 C26 . . 115.49(18) ?
O9 N3 C41 . . 125.6(5) ?
O9 N3 C44 . . 121.5(5) ?
C41 N3 C44 . . 112.1(5) ?
O9' N3' C41' . . 125.1(6) ?
O9' N3' C44' . . 120.0(6) ?
C41' N3' C44' . . 114.8(5) ?
C32 C1 C17 . . 108.73(17) ?
C32 C1 C2 . . 114.44(18) ?
C17 C1 C2 . . 114.55(19) ?
C32 C1 H1A . . 106.1 ?
C17 C1 H1A . . 106.1 ?
C2 C1 H1A . . 106.1 ?
C7 C2 C3 . . 117.7(2) ?
C7 C2 C1 . . 119.1(2) ?
C3 C2 C1 . . 123.0(2) ?
C2 C3 C4 . . 121.3(2) ?
C2 C3 H3A . . 119.3 ?
C4 C3 H3A . . 119.3 ?
C5 C4 C3 . . 118.8(2) ?
C5 C4 H4A . . 120.6 ?
C3 C4 H4A . . 120.6 ?
C4 C5 C6 . . 121.5(2) ?
C4 C5 O1 . . 117.3(2) ?
C6 C5 O1 . . 120.9(2) ?
C5 C6 C7 . . 118.6(2) ?
C5 C6 H6A . . 120.7 ?
C7 C6 H6A . . 120.7 ?
C2 C7 C6 . . 122.1(2) ?
C2 C7 H7A . . 119.0 ?
C6 C7 H7A . . 119.0 ?
O2 C8 O1 . . 123.6(2) ?
O2 C8 C9 . . 125.3(2) ?
O1 C8 C9 . . 111.1(2) ?
C10 C9 C8 . . 125.5(2) ?
C10 C9 C14 . . 112.9(2) ?
C8 C9 C14 . . 121.6(2) ?
C9 C10 C11 . . 113.2(2) ?
C9 C10 H10A . . 123.4 ?
C11 C10 H10A . . 123.4 ?
N1 C11 C10 . . 99.52(18) ?
N1 C11 C12 . . 110.3(2) ?
C10 C11 C12 . . 112.9(2) ?
N1 C11 C13 . . 109.2(2) ?
C10 C11 C13 . . 112.6(2) ?
C12 C11 C13 . . 111.6(2) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N1 C14 C9 . . 99.35(19) ?
N1 C14 C16 . . 109.3(2) ?
C9 C14 C16 . . 114.0(2) ?
N1 C14 C15 . . 109.4(2) ?
C9 C14 C15 . . 113.0(2) ?
C16 C14 C15 . . 111.1(2) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C22 . . 118.0(2) ?
C18 C17 C1 . . 123.6(2) ?
C22 C17 C1 . . 118.2(2) ?
C17 C18 C19 . . 121.1(2) ?
C17 C18 H18A . . 119.5 ?
C19 C18 H18A . . 119.5 ?
C20 C19 C18 . . 118.8(2) ?
C20 C19 H19A . . 120.6 ?
C18 C19 H19A . . 120.6 ?
C19 C20 C21 . . 121.5(2) ?
C19 C20 O4 . . 120.3(2) ?
C21 C20 O4 . . 118.1(2) ?
C22 C21 C20 . . 118.7(3) ?
C22 C21 H21A . . 120.6 ?
C20 C21 H21A . . 120.6 ?
C21 C22 C17 . . 121.7(3) ?
C21 C22 H22A . . 119.2 ?
C17 C22 H22A . . 119.2 ?
O5 C23 O4 . . 124.0(2) ?
O5 C23 C24 . . 124.5(3) ?
O4 C23 C24 . . 111.4(3) ?
C25 C24 C23 . . 125.7(2) ?
C25 C24 C29 . . 112.7(2) ?
C23 C24 C29 . . 121.5(2) ?
C24 C25 C26 . . 113.4(2) ?
C24 C25 H25A . . 123.3 ?
C26 C25 H25A . . 123.3 ?
N2 C26 C25 . . 98.93(19) ?
N2 C26 C27 . . 110.5(2) ?
C25 C26 C27 . . 113.5(2) ?
N2 C26 C28 . . 110.1(2) ?
C25 C26 C28 . . 111.2(2) ?
C27 C26 C28 . . 111.9(2) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N2 C29 C24 . . 99.4(2) ?
N2 C29 C31 . . 109.2(2) ?
C24 C29 C31 . . 112.9(3) ?
N2 C29 C30 . . 109.1(2) ?
C24 C29 C30 . . 112.7(2) ?
C31 C29 C30 . . 112.7(3) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C37 C32 C33 . . 118.2(2) ?
C37 C32 C1 . . 120.1(2) ?
C33 C32 C1 . . 121.7(2) ?
C34 C33 C32 . . 121.1(3) ?
C34 C33 H33A . . 119.4 ?
C32 C33 H33A . . 119.4 ?
C35 C34 C33 . . 118.9(3) ?
C35 C34 H34A . . 120.5 ?
C33 C34 H34A . . 120.5 ?
C36 C35 C34 . . 121.5(2) ?
C36 C35 O7 . . 119.6(3) ?
C34 C35 O7 . . 118.9(3) ?
C35 C36 C37 . . 119.1(3) ?
C35 C36 H36A . . 120.5 ?
C37 C36 H36A . . 120.5 ?
C32 C37 C36 . . 121.2(2) ?
C32 C37 H37A . . 119.4 ?
C36 C37 H37A . . 119.4 ?
O7 C38 O8 . . 121.0(5) ?
O7 C38 C39 . . 114.1(5) ?
O8 C38 C39 . . 124.5(5) ?
C40 C39 C38 . . 123.7(6) ?
C40 C39 C44 . . 112.4(5) ?
C38 C39 C44 . . 123.8(5) ?
C39 C40 C41 . . 114.6(6) ?
C39 C40 H40A . . 122.7 ?
C41 C40 H40A . . 122.7 ?
C42 C41 C40 . . 118.7(8) ?
C42 C41 N3 . . 111.0(6) ?
C40 C41 N3 . . 100.5(6) ?
C42 C41 C43 . . 107.8(6) ?
C40 C41 C43 . . 110.9(6) ?
N3 C41 C43 . . 107.3(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 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
N3 C44 C39 . . 99.8(4) ?
N3 C44 C46 . . 111.7(4) ?
C39 C44 C46 . . 113.3(5) ?
N3 C44 C45 . . 107.8(4) ?
C39 C44 C45 . . 112.7(4) ?
C46 C44 C45 . . 111.0(4) ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 H46A . . 109.5 ?
C44 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
O8' C38' O7 . . 111.5(4) ?
O8' C38' C39' . . 128.1(6) ?
O7 C38' C39' . . 120.4(5) ?
C40' C39' C38' . . 125.8(7) ?
C40' C39' C44' . . 112.0(6) ?
C38' C39' C44' . . 122.2(7) ?
C39' C40' C41' . . 113.3(5) ?
C39' C40' H40B . . 123.4 ?
C41' C40' H40B . . 123.4 ?
N3' C41' C40' . . 101.5(4) ?
N3' C41' C43' . . 110.4(5) ?
C40' C41' C43' . . 110.9(4) ?
N3' C41' C42' . . 111.6(5) ?
C40' C41' C42' . . 113.1(5) ?
C43' C41' C42' . . 109.2(5) ?
C41' C42' H42D . . 109.5 ?
C41' C42' H42E . . 109.5 ?
H42D C42' H42E . . 109.5 ?
C41' C42' H42F . . 109.5 ?
H42D C42' H42F . . 109.5 ?
H42E C42' H42F . . 109.5 ?
C41' C43' H43D . . 109.5 ?
C41' C43' H43E . . 109.5 ?
H43D C43' H43E . . 109.5 ?
C41' C43' H43F . . 109.5 ?
H43D C43' H43F . . 109.5 ?
H43E C43' H43F . . 109.5 ?
C46' C44' N3' . . 111.9(6) ?
C46' C44' C39' . . 114.3(7) ?
N3' C44' C39' . . 98.4(5) ?
C46' C44' C45' . . 115.5(7) ?
N3' C44' C45' . . 105.6(7) ?
C39' C44' C45' . . 109.4(7) ?
C44' C45' H45D . . 109.5 ?
C44' C45' H45E . . 109.5 ?
H45D C45' H45E . . 109.5 ?
C44' C45' H45F . . 109.5 ?
H45D C45' H45F . . 109.5 ?
H45E C45' H45F . . 109.5 ?
C44' C46' H46D . . 109.5 ?
C44' C46' H46E . . 109.5 ?
H46D C46' H46E . . 109.5 ?
C44' C46' H46F . . 109.5 ?
H46D C46' H46F . . 109.5 ?
H46E C46' H46F . . 109.5 ?
C52 C47 C48 . . 119.4(3) ?
C52 C47 H47A . . 120.3 ?
C48 C47 H47A . . 120.3 ?
C49 C48 C47 . . 120.3(3) ?
C49 C48 H48A . . 119.8 ?
C47 C48 H48A . . 119.8 ?
C50 C49 C48 . . 119.8(3) ?
C50 C49 H49A . . 120.1 ?
C48 C49 H49A . . 120.1 ?
C51 C50 C49 . . 120.6(3) ?
C51 C50 H50A . . 119.7 ?
C49 C50 H50A . . 119.7 ?
C50 C51 C52 . . 119.5(3) ?
C50 C51 H51A . . 120.2 ?
C52 C51 H51A . . 120.2 ?
C47 C52 C51 . . 120.4(3) ?
C47 C52 H52A . . 119.8 ?
C51 C52 H52A . . 119.8 ?
C55 C53 C54 2_766 . 120.5(4) ?
C55 C53 H53A 2_766 . 119.7 ?
C54 C53 H53A . . 119.7 ?
C53 C54 C55 . . 120.4(4) ?
C53 C54 H54A . . 119.8 ?
C55 C54 H54A . . 119.8 ?
C53 C55 C54 2_766 . 119.1(4) ?
C53 C55 H55A 2_766 . 120.5 ?
C54 C55 H55A . . 120.5 ?
C57 C56 C61 . . 120.2(5) ?
C57 C56 H56A . . 119.9 ?
C61 C56 H56A . . 119.9 ?
C56 C57 C58 . . 119.6(5) ?
C56 C57 H57A . . 120.2 ?
C58 C57 H57A . . 120.2 ?
C59 C58 C57 . . 121.2(5) ?
C59 C58 H58A . . 119.4 ?
C57 C58 H58A . . 119.4 ?
C58 C59 C60 . . 119.9(5) ?
C58 C59 H59A . . 120.1 ?
C60 C59 H59A . . 120.1 ?
C59 C60 C61 . . 121.9(5) ?
C59 C60 H60A . . 119.0 ?
C61 C60 H60A . . 119.0 ?
C60 C61 C56 . . 117.1(5) ?
C60 C61 H61A . . 121.4 ?
C56 C61 H61A . . 121.4 ?
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
O1 C8 . 1.348(3) ?
O1 C5 . 1.412(3) ?
O2 C8 . 1.205(3) ?
O3 N1 . 1.279(2) ?
O4 C23 . 1.369(3) ?
O4 C20 . 1.419(3) ?
O5 C23 . 1.199(3) ?
O6 N2 . 1.273(2) ?
O7 C38 . 1.137(5) ?
O7 C38' . 1.250(5) ?
O7 C35 . 1.389(3) ?
O8 C38 . 1.200(5) ?
O9 N3 . 1.264(5) ?
O8' C38' . 1.203(6) ?
O9' N3' . 1.285(6) ?
N1 C11 . 1.483(3) ?
N1 C14 . 1.486(3) ?
N2 C29 . 1.476(3) ?
N2 C26 . 1.480(3) ?
N3 C41 . 1.499(10) ?
N3 C44 . 1.515(7) ?
N3' C41' . 1.434(8) ?
N3' C44' . 1.500(10) ?
C1 C32 . 1.523(3) ?
C1 C17 . 1.527(3) ?
C1 C2 . 1.532(3) ?
C1 H1A . 1.0000 ?
C2 C7 . 1.379(3) ?
C2 C3 . 1.379(3) ?
C3 C4 . 1.399(3) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.361(3) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.376(3) ?
C6 C7 . 1.382(3) ?
C6 H6A . 0.9500 ?
C7 H7A . 0.9500 ?
C8 C9 . 1.474(3) ?
C9 C10 . 1.329(3) ?
C9 C14 . 1.504(3) ?
C10 C11 . 1.498(3) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.518(3) ?
C11 C13 . 1.529(3) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 C16 . 1.524(4) ?
C14 C15 . 1.531(3) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.382(3) ?
C17 C22 . 1.385(3) ?
C18 C19 . 1.390(3) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.367(3) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.375(4) ?
C21 C22 . 1.374(4) ?
C21 H21A . 0.9500 ?
C22 H22A . 0.9500 ?
C23 C24 . 1.475(4) ?
C24 C25 . 1.319(4) ?
C24 C29 . 1.508(3) ?
C25 C26 . 1.508(3) ?
C25 H25A . 0.9500 ?
C26 C27 . 1.515(4) ?
C26 C28 . 1.532(4) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 C31 . 1.509(4) ?
C29 C30 . 1.525(4) ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 C37 . 1.385(3) ?
C32 C33 . 1.398(3) ?
C33 C34 . 1.380(4) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.379(4) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.369(4) ?
C36 C37 . 1.387(3) ?
C36 H36A . 0.9500 ?
C37 H37A . 0.9500 ?
C38 C39 . 1.466(7) ?
C39 C40 . 1.306(9) ?
C39 C44 . 1.516(8) ?
C40 C41 . 1.481(11) ?
C40 H40A . 0.9500 ?
C41 C42 . 1.457(10) ?
C41 C43 . 1.590(10) ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 C46 . 1.518(7) ?
C44 C45 . 1.522(8) ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
C38' C39' . 1.460(8) ?
C39' C40' . 1.313(9) ?
C39' C44' . 1.529(11) ?
C40' C41' . 1.480(8) ?
C40' H40B . 0.9500 ?
C41' C43' . 1.521(7) ?
C41' C42' . 1.550(8) ?
C42' H42D . 0.9800 ?
C42' H42E . 0.9800 ?
C42' H42F . 0.9800 ?
C43' H43D . 0.9800 ?
C43' H43E . 0.9800 ?
C43' H43F . 0.9800 ?
C44' C46' . 1.474(10) ?
C44' C45' . 1.615(12) ?
C45' H45D . 0.9800 ?
C45' H45E . 0.9800 ?
C45' H45F . 0.9800 ?
C46' H46D . 0.9800 ?
C46' H46E . 0.9800 ?
C46' H46F . 0.9800 ?
C47 C52 . 1.374(4) ?
C47 C48 . 1.379(4) ?
C47 H47A . 0.9500 ?
C48 C49 . 1.377(4) ?
C48 H48A . 0.9500 ?
C49 C50 . 1.372(4) ?
C49 H49A . 0.9500 ?
C50 C51 . 1.366(4) ?
C50 H50A . 0.9500 ?
C51 C52 . 1.387(5) ?
C51 H51A . 0.9500 ?
C52 H52A . 0.9500 ?
C53 C55 2_766 1.347(6) ?
C53 C54 . 1.357(6) ?
C53 H53A . 0.9500 ?
C54 C55 . 1.373(6) ?
C54 H54A . 0.9500 ?
C55 C53 2_766 1.347(6) ?
C55 H55A . 0.9500 ?
C56 C57 . 1.346(7) ?
C56 C61 . 1.384(7) ?
C56 H56A . 0.9500 ?
C57 C58 . 1.358(7) ?
C57 H57A . 0.9500 ?
C58 C59 . 1.326(6) ?
C58 H58A . 0.9500 ?
C59 C60 . 1.327(7) ?
C59 H59A . 0.9500 ?
C60 C61 . 1.375(7) ?
C60 H60A . 0.9500 ?
C61 H61A . 0.9500 ?
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_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1A O6 . . 1_445 1.00 2.49 3.448(3) 160 yes
C4 H4A O9' . . 2_655 0.95 2.44 3.165(5) 133 yes
C25 H25A O2 . . 1_565 0.95 2.57 3.358(4) 141 yes
C37 H37A O6 . . 1_445 0.95 2.57 3.442(3) 153 yes
C57 H57A O6 . . 1_545 0.95 2.58 3.514(8) 168 yes
C10 H10A Cg1 . . 1_555 0.95 2.84 3.752(3) 161 yes
C12 H12A Cg2 . . 1_545 0.98 2.94 3.726(3) 138 yes
C19 H19A Cg1 . . 1_665 0.95 2.79 3.725(3) 169 yes
C34 H34A Cg3 . . 1_555 0.95 2.78 3.547(4) 138 yes
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 C1 C2 C7 . . . . -177.7(2) ?
C17 C1 C2 C7 . . . . 55.8(3) ?
C32 C1 C2 C3 . . . . -3.0(3) ?
C17 C1 C2 C3 . . . . -129.5(2) ?
C7 C2 C3 C4 . . . . 1.4(4) ?
C1 C2 C3 C4 . . . . -173.3(2) ?
C2 C3 C4 C5 . . . . -0.6(4) ?
C3 C4 C5 C6 . . . . 0.3(4) ?
C3 C4 C5 O1 . . . . 173.7(2) ?
C8 O1 C5 C4 . . . . 118.3(2) ?
C8 O1 C5 C6 . . . . -68.2(3) ?
C4 C5 C6 C7 . . . . -0.9(4) ?
O1 C5 C6 C7 . . . . -174.1(2) ?
C3 C2 C7 C6 . . . . -2.1(4) ?
C1 C2 C7 C6 . . . . 172.9(2) ?
C5 C6 C7 C2 . . . . 1.9(4) ?
C5 O1 C8 O2 . . . . -1.2(3) ?
C5 O1 C8 C9 . . . . 178.68(19) ?
O2 C8 C9 C10 . . . . 179.2(2) ?
O1 C8 C9 C10 . . . . -0.7(3) ?
O2 C8 C9 C14 . . . . -0.6(4) ?
O1 C8 C9 C14 . . . . 179.4(2) ?
C8 C9 C10 C11 . . . . -178.5(2) ?
C14 C9 C10 C11 . . . . 1.4(3) ?
O3 N1 C11 C10 . . . . 175.2(2) ?
C14 N1 C11 C10 . . . . -0.7(2) ?
O3 N1 C11 C12 . . . . -65.9(3) ?
C14 N1 C11 C12 . . . . 118.2(2) ?
O3 N1 C11 C13 . . . . 57.1(3) ?
C14 N1 C11 C13 . . . . -118.8(2) ?
C9 C10 C11 N1 . . . . -0.4(3) ?
C9 C10 C11 C12 . . . . -117.3(2) ?
C9 C10 C11 C13 . . . . 115.1(2) ?
O3 N1 C14 C9 . . . . -174.5(2) ?
C11 N1 C14 C9 . . . . 1.4(2) ?
O3 N1 C14 C16 . . . . -54.8(3) ?
C11 N1 C14 C16 . . . . 121.0(2) ?
O3 N1 C14 C15 . . . . 67.0(3) ?
C11 N1 C14 C15 . . . . -117.2(2) ?
C10 C9 C14 N1 . . . . -1.6(2) ?
C8 C9 C14 N1 . . . . 178.25(19) ?
C10 C9 C14 C16 . . . . -117.7(2) ?
C8 C9 C14 C16 . . . . 62.2(3) ?
C10 C9 C14 C15 . . . . 114.2(2) ?
C8 C9 C14 C15 . . . . -65.9(3) ?
C32 C1 C17 C18 . . . . -92.5(3) ?
C2 C1 C17 C18 . . . . 37.0(3) ?
C32 C1 C17 C22 . . . . 82.6(3) ?
C2 C1 C17 C22 . . . . -148.0(2) ?
C22 C17 C18 C19 . . . . -2.8(4) ?
C1 C17 C18 C19 . . . . 172.2(2) ?
C17 C18 C19 C20 . . . . 0.3(4) ?
C18 C19 C20 C21 . . . . 2.9(4) ?
C18 C19 C20 O4 . . . . -179.7(2) ?
C23 O4 C20 C19 . . . . 86.6(3) ?
C23 O4 C20 C21 . . . . -95.9(3) ?
C19 C20 C21 C22 . . . . -3.3(5) ?
O4 C20 C21 C22 . . . . 179.2(3) ?
C20 C21 C22 C17 . . . . 0.6(5) ?
C18 C17 C22 C21 . . . . 2.4(5) ?
C1 C17 C22 C21 . . . . -172.9(3) ?
C20 O4 C23 O5 . . . . -6.1(4) ?
C20 O4 C23 C24 . . . . 172.3(2) ?
O5 C23 C24 C25 . . . . -179.2(3) ?
O4 C23 C24 C25 . . . . 2.4(4) ?
O5 C23 C24 C29 . . . . 2.6(4) ?
O4 C23 C24 C29 . . . . -175.8(2) ?
C23 C24 C25 C26 . . . . -177.2(2) ?
C29 C24 C25 C26 . . . . 1.2(3) ?
O6 N2 C26 C25 . . . . 177.9(2) ?
C29 N2 C26 C25 . . . . 1.7(3) ?
O6 N2 C26 C27 . . . . -62.8(3) ?
C29 N2 C26 C27 . . . . 121.0(2) ?
O6 N2 C26 C28 . . . . 61.3(3) ?
C29 N2 C26 C28 . . . . -114.9(2) ?
C24 C25 C26 N2 . . . . -1.7(3) ?
C24 C25 C26 C27 . . . . -118.7(3) ?
C24 C25 C26 C28 . . . . 114.0(3) ?
O6 N2 C29 C24 . . . . -177.2(2) ?
C26 N2 C29 C24 . . . . -1.1(3) ?
O6 N2 C29 C31 . . . . -58.9(3) ?
C26 N2 C29 C31 . . . . 117.2(3) ?
O6 N2 C29 C30 . . . . 64.7(3) ?
C26 N2 C29 C30 . . . . -119.2(2) ?
C25 C24 C29 N2 . . . . -0.1(3) ?
C23 C24 C29 N2 . . . . 178.4(2) ?
C25 C24 C29 C31 . . . . -115.7(3) ?
C23 C24 C29 C31 . . . . 62.8(3) ?
C25 C24 C29 C30 . . . . 115.3(3) ?
C23 C24 C29 C30 . . . . -66.3(3) ?
C17 C1 C32 C37 . . . . -120.5(2) ?
C2 C1 C32 C37 . . . . 110.0(2) ?
C17 C1 C32 C33 . . . . 57.6(3) ?
C2 C1 C32 C33 . . . . -71.9(3) ?
C37 C32 C33 C34 . . . . 0.0(4) ?
C1 C32 C33 C34 . . . . -178.1(2) ?
C32 C33 C34 C35 . . . . -0.6(4) ?
C33 C34 C35 C36 . . . . 0.8(4) ?
C33 C34 C35 O7 . . . . 179.3(2) ?
C38 O7 C35 C36 . . . . 99.6(4) ?
C38' O7 C35 C36 . . . . -113.8(5) ?
C38 O7 C35 C34 . . . . -78.9(5) ?
C38' O7 C35 C34 . . . . 67.7(5) ?
C34 C35 C36 C37 . . . . -0.5(4) ?
O7 C35 C36 C37 . . . . -178.9(2) ?
C33 C32 C37 C36 . . . . 0.3(3) ?
C1 C32 C37 C36 . . . . 178.4(2) ?
C35 C36 C37 C32 . . . . -0.1(4) ?
C35 O7 C38 O8 . . . . -14.1(7) ?
C35 O7 C38 C39 . . . . 172.1(3) ?
O7 C38 C39 C40 . . . . -4.5(7) ?
O8 C38 C39 C40 . . . . -178.1(5) ?
O7 C38 C39 C44 . . . . 172.8(5) ?
O8 C38 C39 C44 . . . . -0.8(8) ?
C38 C39 C40 C41 . . . . 178.1(5) ?
C44 C39 C40 C41 . . . . 0.6(7) ?
C39 C40 C41 C42 . . . . 125.7(7) ?
C39 C40 C41 N3 . . . . 4.6(7) ?
C39 C40 C41 C43 . . . . -108.7(7) ?
O9 N3 C41 C42 . . . . 55.6(9) ?
C44 N3 C41 C42 . . . . -134.6(6) ?
O9 N3 C41 C40 . . . . -177.9(5) ?
C44 N3 C41 C40 . . . . -8.1(7) ?
O9 N3 C41 C43 . . . . -62.0(7) ?
C44 N3 C41 C43 . . . . 107.9(6) ?
O9 N3 C44 C39 . . . . 178.7(5) ?
C41 N3 C44 C39 . . . . 8.3(6) ?
O9 N3 C44 C46 . . . . 58.7(7) ?
C41 N3 C44 C46 . . . . -111.7(6) ?
O9 N3 C44 C45 . . . . -63.5(6) ?
C41 N3 C44 C45 . . . . 126.2(5) ?
C40 C39 C44 N3 . . . . -5.4(6) ?
C38 C39 C44 N3 . . . . 177.1(5) ?
C40 C39 C44 C46 . . . . 113.5(5) ?
C38 C39 C44 C46 . . . . -64.1(7) ?
C40 C39 C44 C45 . . . . -119.5(5) ?
C38 C39 C44 C45 . . . . 62.9(7) ?
C35 O7 C38' O8' . . . . 6.4(7) ?
C35 O7 C38' C39' . . . . -175.6(4) ?
O8' C38' C39' C40' . . . . -171.8(6) ?
O7 C38' C39' C40' . . . . 10.5(9) ?
O8' C38' C39' C44' . . . . 10.9(9) ?
O7 C38' C39' C44' . . . . -166.8(5) ?
C38' C39' C40' C41' . . . . -179.1(5) ?
C44' C39' C40' C41' . . . . -1.5(7) ?
O9' N3' C41' C40' . . . . -178.7(6) ?
C44' N3' C41' C40' . . . . -2.7(7) ?
O9' N3' C41' C43' . . . . 63.7(8) ?
C44' N3' C41' C43' . . . . -120.4(6) ?
O9' N3' C41' C42' . . . . -58.0(8) ?
C44' N3' C41' C42' . . . . 118.0(6) ?
C39' C40' C41' N3' . . . . 2.6(6) ?
C39' C40' C41' C43' . . . . 119.8(5) ?
C39' C40' C41' C42' . . . . -117.1(6) ?
O9' N3' C44' C46' . . . . -61.3(9) ?
C41' N3' C44' C46' . . . . 122.5(7) ?
O9' N3' C44' C39' . . . . 178.1(6) ?
C41' N3' C44' C39' . . . . 1.9(7) ?
O9' N3' C44' C45' . . . . 65.1(8) ?
C41' N3' C44' C45' . . . . -111.0(7) ?
C40' C39' C44' C46' . . . . -118.9(7) ?
C38' C39' C44' C46' . . . . 58.7(9) ?
C40' C39' C44' N3' . . . . -0.2(7) ?
C38' C39' C44' N3' . . . . 177.5(5) ?
C40' C39' C44' C45' . . . . 109.7(7) ?
C38' C39' C44' C45' . . . . -72.6(8) ?
C52 C47 C48 C49 . . . . 0.0(4) ?
C47 C48 C49 C50 . . . . -0.2(4) ?
C48 C49 C50 C51 . . . . 0.4(4) ?
C49 C50 C51 C52 . . . . -0.4(5) ?
C48 C47 C52 C51 . . . . 0.0(5) ?
C50 C51 C52 C47 . . . . 0.2(5) ?
C55 C53 C54 C55 2_766 . . . 0.3(6) ?
C53 C54 C55 C53 . . . 2_766 -0.3(6) ?
C61 C56 C57 C58 . . . . -3.3(7) ?
C56 C57 C58 C59 . . . . 0.9(7) ?
C57 C58 C59 C60 . . . . 1.2(7) ?
C58 C59 C60 C61 . . . . -0.9(8) ?
C59 C60 C61 C56 . . . . -1.4(8) ?
C57 C56 C61 C60 . . . . 3.5(7) ?
